REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2fy5_1_A DATA FIRST_RESID 11 DATA SEQUENCE SGLPKLPVPP LQQTLATYLQ CMRHLVSEEQ FRKSQAIVQQ FGAPGGLGET DATA SEQUENCE LQQKLLERQE KTANWVSEYW LNDMYLNNRL ALPVNSSPAV IFARQHFPGT DATA SEQUENCE DDQLRFAASL ISGVLSYKAL LDSHSIPTDC AKGQLSGQPL CMKQYYGLFS DATA SEQUENCE SYRLPGHTQD TLVXXXXXXM PEPEHVIVAC CNQFFVLDVV INFRRLSEGD DATA SEQUENCE LFTQLRKIVK MASNAAARLP PIGLLTSDGR SEWAEARTVL VKDSTNRDSL DATA SEQUENCE DMIERCICLV CLDAPGGVEL SDTHRALQLL HGGGYSKNGA NRWYDKSLQF DATA SEQUENCE VVGRDGTCGV VCEHSPFDGI VLVQCTEHLL KHMXXXXXXX XXXXXXPXLP DATA SEQUENCE APRRLRWKCS PEIQGHLASS AEKLQRIVKN LDFIVYKFDN YGKTFIKKQK DATA SEQUENCE CSPDAFIQVA LQLAFYRLHR RLVPTYESAS IRRFQEGRVD NIRSATPEAL DATA SEQUENCE AFVRAVTDHK AAVPASEKLL LLKDAIRAQT AYTVMAITGM AIDNHLLALR DATA SEQUENCE ELARAMCAAL PEMFMDETYL MSNRFVLSTS QVPTTTEMFC CYGPVVPNGY DATA SEQUENCE GACYNPQPET ILFCISSFHS CAATSSSKFA KAVEESLIDM RDLCSLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.609 174.600 0.015 0.000 1.055 11 S CA 0.000 58.207 58.200 0.011 0.000 1.107 11 S CB 0.000 63.213 63.200 0.022 0.000 0.593 12 G N 3.007 111.813 108.800 0.010 0.000 2.920 12 G HA2 0.215 4.174 3.960 -0.001 0.000 0.208 12 G HA3 0.215 4.174 3.960 -0.001 0.000 0.208 12 G C 0.378 175.286 174.900 0.012 0.000 1.159 12 G CA 0.157 45.263 45.100 0.010 0.000 0.784 12 G HN 0.599 nan 8.290 nan 0.000 0.535 13 L N 0.881 122.114 121.223 0.016 0.000 2.417 13 L HA 0.296 4.635 4.340 -0.001 0.000 0.268 13 L C -2.013 174.889 176.870 0.053 0.000 1.158 13 L CA -1.888 52.959 54.840 0.011 0.000 0.819 13 L CB 1.082 43.146 42.059 0.007 0.000 1.112 13 L HN -0.101 nan 8.230 nan 0.000 0.458 14 P HA 0.134 nan 4.420 nan 0.000 0.272 14 P C -1.060 176.423 177.300 0.306 0.000 1.223 14 P CA -0.380 62.826 63.100 0.178 0.000 0.784 14 P CB 0.542 32.367 31.700 0.209 0.000 0.923 15 K N 1.413 121.965 120.400 0.253 0.000 2.218 15 K HA 0.235 4.554 4.320 -0.001 0.000 0.276 15 K C -0.020 176.681 176.600 0.168 0.000 1.022 15 K CA -0.892 55.520 56.287 0.209 0.000 0.946 15 K CB 0.361 32.950 32.500 0.148 0.000 1.000 15 K HN 0.341 nan 8.250 nan 0.000 0.468 16 L N 6.113 127.332 121.223 -0.007 0.000 2.667 16 L HA -0.017 4.322 4.340 -0.001 0.000 0.278 16 L C -2.060 174.748 176.870 -0.103 0.000 1.217 16 L CA -0.455 54.119 54.840 -0.444 0.000 0.935 16 L CB -0.142 41.662 42.059 -0.425 0.000 1.193 16 L HN 0.492 nan 8.230 nan 0.000 0.493 17 P HA 0.000 nan 4.420 nan 0.000 0.270 17 P C -1.050 176.264 177.300 0.025 0.000 1.223 17 P CA -0.179 62.865 63.100 -0.094 0.000 0.785 17 P CB 0.814 32.420 31.700 -0.157 0.000 0.923 18 V N 4.388 124.220 119.914 -0.138 0.000 2.311 18 V HA 0.219 4.338 4.120 -0.001 0.000 0.275 18 V C -1.636 174.249 176.094 -0.348 0.000 1.022 18 V CA -1.778 60.281 62.300 -0.402 0.000 0.830 18 V CB 0.727 32.237 31.823 -0.522 0.000 1.012 18 V HN 0.610 nan 8.190 nan 0.000 0.452 19 P HA 0.190 nan 4.420 nan 0.000 0.267 19 P C -2.781 174.418 177.300 -0.170 0.000 1.200 19 P CA -1.256 61.704 63.100 -0.234 0.000 0.772 19 P CB 0.082 31.704 31.700 -0.129 0.000 0.855 20 P HA 0.035 nan 4.420 nan 0.000 0.271 20 P C 1.163 178.557 177.300 0.157 0.000 1.216 20 P CA -0.299 62.823 63.100 0.036 0.000 0.776 20 P CB 0.290 32.007 31.700 0.028 0.000 0.881 21 L N 3.365 124.684 121.223 0.161 0.000 1.978 21 L HA -0.276 4.063 4.340 -0.001 0.000 0.218 21 L C 1.955 178.904 176.870 0.131 0.000 1.075 21 L CA 2.144 57.091 54.840 0.178 0.000 0.767 21 L CB -1.142 40.961 42.059 0.073 0.000 0.890 21 L HN 0.337 nan 8.230 nan 0.000 0.434 22 Q N -0.612 119.241 119.800 0.089 0.000 2.226 22 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 22 Q C 2.150 178.210 176.000 0.100 0.000 0.975 22 Q CA 1.680 57.532 55.803 0.082 0.000 0.866 22 Q CB -0.438 28.332 28.738 0.054 0.000 0.915 22 Q HN 0.745 nan 8.270 nan 0.000 0.440 23 Q N 0.046 119.909 119.800 0.105 0.000 2.046 23 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 23 Q C 1.612 177.695 176.000 0.140 0.000 0.975 23 Q CA 1.713 57.578 55.803 0.104 0.000 0.836 23 Q CB 0.184 28.973 28.738 0.085 0.000 0.896 23 Q HN 0.324 nan 8.270 nan 0.000 0.428 24 T N 1.545 116.208 114.554 0.183 0.000 2.777 24 T HA -0.088 4.261 4.350 -0.001 0.000 0.266 24 T C 1.843 176.667 174.700 0.208 0.000 1.040 24 T CA 1.099 63.322 62.100 0.206 0.000 1.141 24 T CB -0.168 68.832 68.868 0.220 0.000 0.868 24 T HN 0.235 nan 8.240 nan 0.000 0.444 25 L N 0.705 122.037 121.223 0.182 0.000 2.083 25 L HA -0.076 4.263 4.340 -0.001 0.000 0.209 25 L C 3.045 180.059 176.870 0.239 0.000 1.083 25 L CA 1.192 56.171 54.840 0.233 0.000 0.752 25 L CB -0.692 41.479 42.059 0.187 0.000 0.899 25 L HN 0.248 nan 8.230 nan 0.000 0.433 26 A N -0.444 122.480 122.820 0.174 0.000 1.873 26 A HA -0.180 4.139 4.320 -0.001 0.000 0.215 26 A C 2.373 180.060 177.584 0.173 0.000 1.186 26 A CA 2.228 54.354 52.037 0.148 0.000 0.616 26 A CB -0.903 18.164 19.000 0.112 0.000 0.823 26 A HN 0.333 nan 8.150 nan 0.000 0.442 27 T N -1.240 113.426 114.554 0.187 0.000 2.720 27 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 27 T C 1.769 176.638 174.700 0.282 0.000 1.037 27 T CA 1.732 63.955 62.100 0.205 0.000 1.144 27 T CB -0.460 68.513 68.868 0.175 0.000 0.864 27 T HN 0.567 nan 8.240 nan 0.000 0.444 28 Y N 2.069 122.471 120.300 0.171 0.000 2.053 28 Y HA -0.170 4.379 4.550 -0.001 0.000 0.277 28 Y C 1.999 178.013 175.900 0.189 0.000 1.159 28 Y CA 1.189 59.399 58.100 0.182 0.000 1.125 28 Y CB -0.927 37.626 38.460 0.156 0.000 0.969 28 Y HN 0.156 nan 8.280 nan 0.000 0.492 29 L N -0.039 121.137 121.223 -0.078 0.000 2.042 29 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 29 L C 2.617 179.562 176.870 0.126 0.000 1.076 29 L CA 1.781 56.575 54.840 -0.077 0.000 0.749 29 L CB -0.707 41.387 42.059 0.059 0.000 0.893 29 L HN 0.268 nan 8.230 nan 0.000 0.432 30 Q N -0.217 119.669 119.800 0.143 0.000 2.084 30 Q HA -0.189 4.151 4.340 -0.001 0.000 0.202 30 Q C 2.308 178.399 176.000 0.150 0.000 0.978 30 Q CA 2.085 57.973 55.803 0.141 0.000 0.844 30 Q CB -0.550 28.276 28.738 0.146 0.000 0.898 30 Q HN 0.521 nan 8.270 nan 0.000 0.426 31 C N -0.315 119.087 119.300 0.169 0.000 2.425 31 C HA -0.044 4.415 4.460 -0.001 0.000 0.277 31 C C 2.267 177.272 174.990 0.026 0.000 1.280 31 C CA 0.791 59.920 59.018 0.184 0.000 1.744 31 C CB -0.718 27.160 27.740 0.229 0.000 1.989 31 C HN 0.538 nan 8.230 nan 0.000 0.491 32 M N -0.274 119.293 119.600 -0.054 0.000 2.516 32 M HA 0.077 4.557 4.480 -0.001 0.000 0.259 32 M C 2.102 178.271 176.300 -0.218 0.000 1.146 32 M CA 0.506 55.709 55.300 -0.161 0.000 1.122 32 M CB -1.236 31.293 32.600 -0.118 0.000 1.341 32 M HN 0.398 nan 8.290 nan 0.000 0.478 33 R N 1.212 121.575 120.500 -0.227 0.000 2.159 33 R HA -0.226 4.113 4.340 -0.001 0.000 0.249 33 R C 1.870 177.939 176.300 -0.385 0.000 1.136 33 R CA 2.331 58.034 56.100 -0.662 0.000 0.951 33 R CB -0.518 29.279 30.300 -0.839 0.000 0.876 33 R HN 0.534 nan 8.270 nan 0.000 0.440 34 H N -0.643 118.295 119.070 -0.221 0.000 2.543 34 H HA 0.039 4.595 4.556 -0.001 0.000 0.269 34 H C 1.199 176.497 175.328 -0.049 0.000 1.005 34 H CA 0.407 56.380 56.048 -0.124 0.000 1.146 34 H CB -0.058 29.654 29.762 -0.084 0.000 1.353 34 H HN 0.312 nan 8.280 nan 0.000 0.595 35 L N 1.167 122.168 121.223 -0.370 0.000 2.808 35 L HA 0.222 4.562 4.340 -0.001 0.000 0.246 35 L C 0.033 176.851 176.870 -0.086 0.000 1.153 35 L CA -0.329 54.380 54.840 -0.218 0.000 0.956 35 L CB 0.977 42.871 42.059 -0.276 0.000 1.270 35 L HN 0.134 nan 8.230 nan 0.000 0.528 36 V N -4.830 115.046 119.914 -0.063 0.000 3.114 36 V HA 0.622 4.741 4.120 -0.001 0.000 0.308 36 V C 0.175 176.281 176.094 0.019 0.000 1.168 36 V CA -0.907 61.394 62.300 0.001 0.000 1.015 36 V CB 1.548 33.395 31.823 0.041 0.000 1.050 36 V HN 0.137 nan 8.190 nan 0.000 0.433 37 S N 0.578 116.302 115.700 0.040 0.000 2.580 37 S HA 0.172 4.642 4.470 -0.001 0.000 0.266 37 S C 0.812 175.461 174.600 0.082 0.000 1.354 37 S CA 0.671 58.899 58.200 0.047 0.000 1.008 37 S CB 0.331 63.557 63.200 0.042 0.000 0.898 37 S HN 0.899 nan 8.310 nan 0.000 0.555 38 E N 0.717 120.961 120.200 0.073 0.000 2.051 38 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 38 E C 2.010 178.695 176.600 0.142 0.000 0.991 38 E CA 1.392 57.860 56.400 0.114 0.000 0.799 38 E CB -0.230 29.514 29.700 0.074 0.000 0.748 38 E HN 0.905 nan 8.360 nan 0.000 0.449 39 E N 1.399 121.651 120.200 0.086 0.000 2.023 39 E HA -0.329 4.020 4.350 -0.001 0.000 0.196 39 E C 2.311 178.947 176.600 0.061 0.000 1.003 39 E CA 1.584 58.021 56.400 0.062 0.000 0.809 39 E CB -0.058 29.666 29.700 0.039 0.000 0.755 39 E HN 0.214 nan 8.360 nan 0.000 0.449 40 Q N -0.548 119.293 119.800 0.068 0.000 2.112 40 Q HA -0.226 4.113 4.340 -0.001 0.000 0.206 40 Q C 2.081 178.124 176.000 0.071 0.000 0.987 40 Q CA 1.931 57.768 55.803 0.057 0.000 0.858 40 Q CB -0.335 28.439 28.738 0.059 0.000 0.905 40 Q HN 0.392 nan 8.270 nan 0.000 0.420 41 F N 1.074 121.009 119.950 -0.024 0.000 2.126 41 F HA -0.173 4.353 4.527 -0.001 0.000 0.299 41 F C 2.047 177.830 175.800 -0.028 0.000 1.096 41 F CA 1.653 59.631 58.000 -0.037 0.000 1.255 41 F CB -0.093 38.888 39.000 -0.031 0.000 0.997 41 F HN 0.012 nan 8.300 nan 0.000 0.479 42 R N 0.336 120.789 120.500 -0.080 0.000 2.073 42 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 42 R C 2.211 178.405 176.300 -0.177 0.000 1.134 42 R CA 1.842 57.852 56.100 -0.150 0.000 0.952 42 R CB -0.467 29.820 30.300 -0.020 0.000 0.850 42 R HN 0.278 nan 8.270 nan 0.000 0.433 43 K N 0.140 120.475 120.400 -0.108 0.000 2.147 43 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 43 K C 2.223 178.747 176.600 -0.127 0.000 1.049 43 K CA 1.470 57.703 56.287 -0.090 0.000 0.936 43 K CB 0.006 32.478 32.500 -0.047 0.000 0.722 43 K HN 0.039 nan 8.250 nan 0.000 0.446 44 S N 1.173 116.764 115.700 -0.182 0.000 2.371 44 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 44 S C 1.867 176.317 174.600 -0.250 0.000 1.029 44 S CA 0.951 59.037 58.200 -0.189 0.000 0.978 44 S CB -0.075 63.013 63.200 -0.186 0.000 0.833 44 S HN 0.307 nan 8.310 nan 0.000 0.466 45 Q N 1.083 120.627 119.800 -0.426 0.000 2.077 45 Q HA -0.142 4.197 4.340 -0.001 0.000 0.206 45 Q C 2.525 178.419 176.000 -0.177 0.000 0.989 45 Q CA 1.599 57.184 55.803 -0.362 0.000 0.853 45 Q CB -0.433 28.036 28.738 -0.448 0.000 0.907 45 Q HN 0.593 nan 8.270 nan 0.000 0.418 46 A N 0.944 123.671 122.820 -0.153 0.000 1.877 46 A HA -0.191 4.128 4.320 -0.001 0.000 0.216 46 A C 2.063 179.609 177.584 -0.063 0.000 1.186 46 A CA 1.292 53.277 52.037 -0.087 0.000 0.620 46 A CB -0.708 18.247 19.000 -0.075 0.000 0.822 46 A HN 0.322 nan 8.150 nan 0.000 0.443 47 I N -0.393 120.132 120.570 -0.075 0.000 2.226 47 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 47 I C 2.342 178.440 176.117 -0.032 0.000 1.100 47 I CA 1.252 62.516 61.300 -0.061 0.000 1.374 47 I CB -0.353 37.595 38.000 -0.088 0.000 1.057 47 I HN 0.165 nan 8.210 nan 0.000 0.413 48 V N 0.256 120.152 119.914 -0.030 0.000 2.358 48 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 48 V C 2.491 178.630 176.094 0.075 0.000 1.047 48 V CA 1.642 63.967 62.300 0.041 0.000 1.035 48 V CB -0.750 31.107 31.823 0.057 0.000 0.658 48 V HN 0.479 nan 8.190 nan 0.000 0.452 49 Q N 0.132 119.942 119.800 0.017 0.000 2.045 49 Q HA -0.303 4.036 4.340 -0.001 0.000 0.206 49 Q C 2.352 178.363 176.000 0.017 0.000 0.991 49 Q CA 2.494 58.304 55.803 0.011 0.000 0.851 49 Q CB -0.273 28.455 28.738 -0.017 0.000 0.911 49 Q HN 0.774 nan 8.270 nan 0.000 0.418 50 Q N -0.971 118.840 119.800 0.020 0.000 2.046 50 Q HA -0.164 4.176 4.340 -0.001 0.000 0.200 50 Q C 2.105 178.124 176.000 0.031 0.000 0.975 50 Q CA 1.411 57.223 55.803 0.015 0.000 0.836 50 Q CB -0.319 28.426 28.738 0.012 0.000 0.896 50 Q HN 0.363 nan 8.270 nan 0.000 0.428 51 F N 0.375 120.271 119.950 -0.090 0.000 2.091 51 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 51 F C 1.776 177.529 175.800 -0.078 0.000 1.103 51 F CA 2.061 59.996 58.000 -0.108 0.000 1.228 51 F CB -0.539 38.353 39.000 -0.181 0.000 0.984 51 F HN 0.137 nan 8.300 nan 0.000 0.477 52 G N -0.269 108.526 108.800 -0.009 0.000 2.985 52 G HA2 0.333 4.292 3.960 -0.001 0.000 0.209 52 G HA3 0.333 4.292 3.960 -0.001 0.000 0.209 52 G C 0.494 175.342 174.900 -0.087 0.000 1.165 52 G CA 0.237 45.283 45.100 -0.090 0.000 0.776 52 G HN 0.612 nan 8.290 nan 0.000 0.541 53 A N 0.741 123.514 122.820 -0.079 0.000 2.425 53 A HA 0.560 4.879 4.320 -0.001 0.000 0.242 53 A C -2.138 175.400 177.584 -0.077 0.000 1.077 53 A CA -0.954 51.048 52.037 -0.059 0.000 0.781 53 A CB 0.191 19.165 19.000 -0.044 0.000 1.020 53 A HN 0.144 nan 8.150 nan 0.000 0.494 54 P HA 0.218 nan 4.420 nan 0.000 0.262 54 P C 0.981 178.246 177.300 -0.059 0.000 1.182 54 P CA 1.946 65.015 63.100 -0.053 0.000 0.761 54 P CB 0.499 32.178 31.700 -0.035 0.000 0.795 55 G N 2.081 110.842 108.800 -0.065 0.000 2.175 55 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.265 55 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.265 55 G C 0.703 175.555 174.900 -0.079 0.000 0.979 55 G CA 0.058 45.121 45.100 -0.062 0.000 0.663 55 G HN 0.869 nan 8.290 nan 0.000 0.533 56 G N -1.182 107.552 108.800 -0.110 0.000 2.535 56 G HA2 0.542 4.501 3.960 -0.001 0.000 0.282 56 G HA3 0.542 4.501 3.960 -0.001 0.000 0.282 56 G C 1.170 175.956 174.900 -0.191 0.000 1.350 56 G CA 0.108 45.124 45.100 -0.140 0.000 1.039 56 G HN 0.813 nan 8.290 nan 0.000 0.509 57 L N 0.441 121.526 121.223 -0.231 0.000 2.093 57 L HA 0.122 4.462 4.340 -0.001 0.000 0.208 57 L C 2.723 179.309 176.870 -0.473 0.000 1.085 57 L CA 2.662 57.356 54.840 -0.244 0.000 0.755 57 L CB -1.002 40.988 42.059 -0.115 0.000 0.904 57 L HN 0.570 nan 8.230 nan 0.000 0.435 58 G N -0.803 107.416 108.800 -0.969 0.000 2.480 58 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 58 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 58 G C 1.391 176.026 174.900 -0.442 0.000 1.200 58 G CA 0.809 45.198 45.100 -1.186 0.000 0.782 58 G HN 0.550 nan 8.290 nan 0.000 0.554 59 E N -0.078 119.936 120.200 -0.310 0.000 2.160 59 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 59 E C 2.699 179.228 176.600 -0.118 0.000 0.991 59 E CA 1.392 57.695 56.400 -0.162 0.000 0.810 59 E CB -0.282 29.343 29.700 -0.126 0.000 0.742 59 E HN 0.372 nan 8.360 nan 0.000 0.466 60 T N 1.644 116.121 114.554 -0.129 0.000 2.777 60 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 60 T C 2.006 176.676 174.700 -0.050 0.000 1.040 60 T CA 0.780 62.834 62.100 -0.077 0.000 1.141 60 T CB -0.131 68.696 68.868 -0.068 0.000 0.868 60 T HN 0.099 nan 8.240 nan 0.000 0.444 61 L N 0.763 121.954 121.223 -0.054 0.000 2.093 61 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 61 L C 2.847 179.717 176.870 0.000 0.000 1.085 61 L CA 1.115 55.957 54.840 0.002 0.000 0.755 61 L CB -0.558 41.542 42.059 0.067 0.000 0.904 61 L HN 0.225 nan 8.230 nan 0.000 0.435 62 Q N 0.341 120.129 119.800 -0.019 0.000 2.124 62 Q HA -0.277 4.062 4.340 -0.001 0.000 0.202 62 Q C 2.168 178.144 176.000 -0.041 0.000 0.977 62 Q CA 1.732 57.528 55.803 -0.012 0.000 0.850 62 Q CB -0.107 28.625 28.738 -0.010 0.000 0.901 62 Q HN 0.295 nan 8.270 nan 0.000 0.429 63 Q N 0.008 119.785 119.800 -0.039 0.000 2.084 63 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 63 Q C 1.630 177.614 176.000 -0.026 0.000 0.978 63 Q CA 1.672 57.454 55.803 -0.036 0.000 0.844 63 Q CB 0.043 28.762 28.738 -0.031 0.000 0.898 63 Q HN 0.293 nan 8.270 nan 0.000 0.426 64 K N -0.289 120.103 120.400 -0.012 0.000 2.097 64 K HA -0.140 4.180 4.320 -0.001 0.000 0.206 64 K C 1.961 178.565 176.600 0.006 0.000 1.049 64 K CA 1.006 57.298 56.287 0.009 0.000 0.933 64 K CB -0.341 32.176 32.500 0.028 0.000 0.717 64 K HN 0.223 nan 8.250 nan 0.000 0.442 65 L N 1.648 122.857 121.223 -0.024 0.000 2.046 65 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 65 L C 2.059 178.839 176.870 -0.150 0.000 1.077 65 L CA 1.387 56.174 54.840 -0.087 0.000 0.747 65 L CB -0.454 41.503 42.059 -0.170 0.000 0.896 65 L HN 0.091 nan 8.230 nan 0.000 0.432 66 L N -0.873 120.272 121.223 -0.130 0.000 2.131 66 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 66 L C 2.453 179.291 176.870 -0.054 0.000 1.092 66 L CA 1.332 56.101 54.840 -0.118 0.000 0.759 66 L CB -0.522 41.484 42.059 -0.088 0.000 0.903 66 L HN 0.388 nan 8.230 nan 0.000 0.435 67 E N -0.198 119.987 120.200 -0.025 0.000 2.047 67 E HA -0.236 4.113 4.350 -0.001 0.000 0.191 67 E C 2.241 178.856 176.600 0.026 0.000 0.987 67 E CA 0.782 57.184 56.400 0.004 0.000 0.799 67 E CB -0.140 29.566 29.700 0.011 0.000 0.752 67 E HN 0.329 nan 8.360 nan 0.000 0.449 68 R N 1.403 121.928 120.500 0.042 0.000 2.091 68 R HA -0.232 4.107 4.340 -0.001 0.000 0.238 68 R C 2.444 178.811 176.300 0.113 0.000 1.136 68 R CA 1.832 57.984 56.100 0.087 0.000 0.959 68 R CB -0.137 30.248 30.300 0.140 0.000 0.856 68 R HN 0.202 nan 8.270 nan 0.000 0.437 69 Q N 0.500 120.347 119.800 0.080 0.000 2.096 69 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 69 Q C 1.866 177.932 176.000 0.111 0.000 0.982 69 Q CA 2.099 57.983 55.803 0.135 0.000 0.850 69 Q CB -0.115 28.617 28.738 -0.010 0.000 0.901 69 Q HN 0.491 nan 8.270 nan 0.000 0.422 70 E N -0.081 120.154 120.200 0.058 0.000 2.152 70 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 70 E C 1.481 178.112 176.600 0.051 0.000 0.983 70 E CA 0.819 57.248 56.400 0.048 0.000 0.818 70 E CB 0.204 29.921 29.700 0.028 0.000 0.758 70 E HN 0.321 nan 8.360 nan 0.000 0.467 71 K N 0.149 120.581 120.400 0.053 0.000 2.361 71 K HA 0.014 4.333 4.320 -0.001 0.000 0.196 71 K C 0.842 177.473 176.600 0.050 0.000 1.039 71 K CA 0.874 57.189 56.287 0.046 0.000 1.001 71 K CB 0.561 33.087 32.500 0.042 0.000 0.795 71 K HN 0.148 nan 8.250 nan 0.000 0.495 72 T N -3.995 110.600 114.554 0.069 0.000 2.910 72 T HA 0.567 4.916 4.350 -0.001 0.000 0.287 72 T C 0.985 175.725 174.700 0.067 0.000 1.050 72 T CA -0.623 61.514 62.100 0.061 0.000 1.011 72 T CB 1.950 70.856 68.868 0.062 0.000 1.195 72 T HN -0.078 nan 8.240 nan 0.000 0.540 73 A N 0.645 123.491 122.820 0.043 0.000 1.898 73 A HA 0.237 4.557 4.320 -0.001 0.000 0.214 73 A C 1.155 178.757 177.584 0.030 0.000 1.183 73 A CA 0.640 52.701 52.037 0.040 0.000 0.622 73 A CB -0.511 18.504 19.000 0.025 0.000 0.824 73 A HN 0.824 nan 8.150 nan 0.000 0.444 74 N N -0.112 118.579 118.700 -0.015 0.000 2.558 74 N HA 0.088 4.827 4.740 -0.001 0.000 0.285 74 N C 0.268 175.680 175.510 -0.164 0.000 1.112 74 N CA -0.629 52.338 53.050 -0.137 0.000 0.857 74 N CB 0.580 38.963 38.487 -0.172 0.000 1.376 74 N HN 0.521 nan 8.380 nan 0.000 0.526 75 W N 3.281 124.570 121.300 -0.019 0.000 2.747 75 W HA 0.072 4.731 4.660 -0.001 0.000 0.244 75 W C 0.095 176.614 176.519 0.000 0.000 1.270 75 W CA 0.004 57.340 57.345 -0.015 0.000 1.333 75 W CB -0.493 28.981 29.460 0.023 0.000 1.139 75 W HN 0.284 nan 8.180 nan 0.000 0.662 76 V N 0.347 119.993 119.914 -0.446 0.000 3.502 76 V HA -0.028 4.091 4.120 -0.001 0.000 0.288 76 V C 2.126 178.184 176.094 -0.060 0.000 1.461 76 V CA 0.998 63.181 62.300 -0.195 0.000 1.029 76 V CB 0.283 31.815 31.823 -0.486 0.000 0.843 76 V HN 0.004 nan 8.190 nan 0.000 0.438 77 S N 0.586 116.208 115.700 -0.131 0.000 2.378 77 S HA -0.335 4.134 4.470 -0.001 0.000 0.229 77 S C 1.732 176.393 174.600 0.103 0.000 1.052 77 S CA 2.604 60.809 58.200 0.008 0.000 1.084 77 S CB -0.262 62.920 63.200 -0.030 0.000 0.950 77 S HN 0.827 nan 8.310 nan 0.000 0.440 78 E N 0.003 120.182 120.200 -0.035 0.000 2.017 78 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 78 E C 1.903 178.558 176.600 0.091 0.000 0.997 78 E CA 1.370 57.750 56.400 -0.034 0.000 0.804 78 E CB -0.308 29.275 29.700 -0.194 0.000 0.757 78 E HN 0.727 nan 8.360 nan 0.000 0.448 79 Y N -1.107 119.271 120.300 0.131 0.000 2.114 79 Y HA -0.279 4.270 4.550 -0.001 0.000 0.282 79 Y C 2.335 178.315 175.900 0.133 0.000 1.165 79 Y CA 0.886 59.059 58.100 0.122 0.000 1.148 79 Y CB -0.513 38.038 38.460 0.152 0.000 0.972 79 Y HN 0.368 nan 8.280 nan 0.000 0.504 80 W N 0.839 122.243 121.300 0.173 0.000 2.354 80 W HA -0.233 4.426 4.660 -0.002 0.000 0.315 80 W C 2.290 178.862 176.519 0.088 0.000 1.206 80 W CA 1.422 58.827 57.345 0.100 0.000 1.290 80 W CB -0.637 28.853 29.460 0.050 0.000 1.152 80 W HN 0.072 nan 8.180 nan 0.000 0.489 81 L N 1.883 123.253 121.223 0.245 0.000 2.081 81 L HA -0.268 4.071 4.340 -0.001 0.000 0.212 81 L C 1.878 178.695 176.870 -0.089 0.000 1.080 81 L CA 2.280 57.141 54.840 0.034 0.000 0.754 81 L CB -1.267 40.906 42.059 0.189 0.000 0.893 81 L HN 0.033 nan 8.230 nan 0.000 0.433 82 N N -0.410 118.279 118.700 -0.018 0.000 2.207 82 N HA -0.165 4.574 4.740 -0.001 0.000 0.182 82 N C 1.574 177.018 175.510 -0.111 0.000 1.020 82 N CA 1.499 54.530 53.050 -0.031 0.000 0.858 82 N CB -0.266 38.242 38.487 0.035 0.000 0.991 82 N HN 0.526 nan 8.380 nan 0.000 0.427 83 D N 0.109 120.428 120.400 -0.134 0.000 2.117 83 D HA -0.079 4.560 4.640 -0.001 0.000 0.198 83 D C 1.879 177.971 176.300 -0.347 0.000 0.982 83 D CA 0.837 54.727 54.000 -0.183 0.000 0.828 83 D CB 0.140 40.875 40.800 -0.108 0.000 0.967 83 D HN -0.039 nan 8.370 nan 0.000 0.464 84 M N -1.422 117.815 119.600 -0.605 0.000 2.193 84 M HA 0.053 4.532 4.480 -0.001 0.000 0.265 84 M C 0.670 176.360 176.300 -1.017 0.000 1.071 84 M CA 1.541 56.278 55.300 -0.938 0.000 1.140 84 M CB -0.033 31.657 32.600 -1.516 0.000 1.369 84 M HN 0.191 nan 8.290 nan 0.000 0.423 85 Y N -2.598 117.428 120.300 -0.456 0.000 2.846 85 Y HA 0.265 4.815 4.550 -0.001 0.000 0.258 85 Y C 1.697 177.477 175.900 -0.200 0.000 1.077 85 Y CA -0.115 57.797 58.100 -0.314 0.000 1.270 85 Y CB -0.168 38.094 38.460 -0.330 0.000 1.476 85 Y HN -0.142 nan 8.280 nan 0.000 0.460 86 L N 0.676 121.897 121.223 -0.003 0.000 2.127 86 L HA -0.222 4.117 4.340 -0.001 0.000 0.211 86 L C 1.392 178.242 176.870 -0.034 0.000 1.089 86 L CA 1.355 56.190 54.840 -0.009 0.000 0.757 86 L CB -0.404 41.656 42.059 0.002 0.000 0.899 86 L HN 0.349 nan 8.230 nan 0.000 0.434 87 N N -0.590 118.070 118.700 -0.067 0.000 2.376 87 N HA -0.067 4.673 4.740 -0.001 0.000 0.177 87 N C 0.793 176.250 175.510 -0.089 0.000 1.024 87 N CA 0.255 53.262 53.050 -0.073 0.000 0.893 87 N CB -0.397 38.042 38.487 -0.080 0.000 0.980 87 N HN 0.204 nan 8.380 nan 0.000 0.439 88 N N 2.003 120.636 118.700 -0.111 0.000 2.357 88 N HA -0.078 4.661 4.740 -0.001 0.000 0.257 88 N C 0.647 176.106 175.510 -0.085 0.000 1.250 88 N CA 0.219 53.200 53.050 -0.115 0.000 0.862 88 N CB 0.560 38.962 38.487 -0.141 0.000 1.066 88 N HN 0.000 nan 8.380 nan 0.000 0.468 89 R N 2.673 123.119 120.500 -0.089 0.000 2.290 89 R HA 0.243 4.582 4.340 -0.001 0.000 0.197 89 R C 0.325 176.581 176.300 -0.074 0.000 0.913 89 R CA -0.117 55.933 56.100 -0.082 0.000 1.040 89 R CB -0.474 29.768 30.300 -0.097 0.000 0.992 89 R HN 0.517 nan 8.270 nan 0.000 0.500 90 L N 1.151 122.326 121.223 -0.080 0.000 2.482 90 L HA 0.113 4.453 4.340 -0.001 0.000 0.273 90 L C 0.745 177.568 176.870 -0.078 0.000 1.228 90 L CA -0.336 54.456 54.840 -0.081 0.000 0.827 90 L CB 0.148 42.161 42.059 -0.076 0.000 1.099 90 L HN 0.056 nan 8.230 nan 0.000 0.494 91 A N 2.427 125.189 122.820 -0.096 0.000 2.462 91 A HA 0.213 4.532 4.320 -0.001 0.000 0.243 91 A C 1.127 178.624 177.584 -0.145 0.000 1.076 91 A CA -0.304 51.654 52.037 -0.131 0.000 0.773 91 A CB 0.187 19.088 19.000 -0.164 0.000 1.010 91 A HN 0.812 nan 8.150 nan 0.000 0.493 92 L N 1.761 122.872 121.223 -0.187 0.000 2.042 92 L HA -0.045 4.294 4.340 -0.001 0.000 0.210 92 L C -1.372 175.370 176.870 -0.212 0.000 1.076 92 L CA 0.677 55.419 54.840 -0.165 0.000 0.749 92 L CB -1.590 40.384 42.059 -0.140 0.000 0.893 92 L HN 0.415 nan 8.230 nan 0.000 0.432 93 P HA 0.028 nan 4.420 nan 0.000 0.261 93 P C 0.719 177.972 177.300 -0.079 0.000 1.183 93 P CA 0.809 63.709 63.100 -0.334 0.000 0.761 93 P CB 1.034 32.438 31.700 -0.493 0.000 0.785 94 V N 1.766 121.690 119.914 0.017 0.000 0.456 94 V HA -0.422 3.697 4.120 -0.001 0.000 0.092 94 V C 2.012 178.187 176.094 0.134 0.000 2.503 94 V CA 2.420 64.777 62.300 0.096 0.000 3.694 94 V CB -1.596 30.325 31.823 0.163 0.000 0.970 94 V HN 0.632 nan 8.190 nan 0.000 1.019 95 N N -0.984 117.779 118.700 0.106 0.000 2.309 95 N HA -0.055 4.684 4.740 -0.001 0.000 0.182 95 N C 1.732 177.291 175.510 0.082 0.000 1.018 95 N CA 1.947 55.065 53.050 0.113 0.000 0.876 95 N CB 0.364 38.877 38.487 0.044 0.000 0.972 95 N HN 0.755 nan 8.380 nan 0.000 0.434 96 S N -1.045 114.700 115.700 0.075 0.000 3.448 96 S HA 0.142 4.611 4.470 -0.001 0.000 0.254 96 S C 0.005 174.702 174.600 0.161 0.000 1.102 96 S CA -0.392 57.882 58.200 0.122 0.000 0.797 96 S CB -0.107 63.154 63.200 0.102 0.000 0.891 96 S HN 0.023 nan 8.310 nan 0.000 0.474 97 S N 4.944 120.694 115.700 0.084 0.000 2.414 97 S HA 0.356 4.825 4.470 -0.001 0.000 0.290 97 S C -2.436 172.193 174.600 0.048 0.000 1.160 97 S CA -0.787 57.444 58.200 0.053 0.000 1.069 97 S CB 0.965 64.211 63.200 0.076 0.000 1.012 97 S HN 0.523 nan 8.310 nan 0.000 0.510 98 P HA 0.411 nan 4.420 nan 0.000 0.274 98 P C -1.121 176.174 177.300 -0.009 0.000 1.256 98 P CA -0.575 62.549 63.100 0.040 0.000 0.795 98 P CB 0.797 32.475 31.700 -0.036 0.000 1.038 99 A N 0.931 123.752 122.820 0.001 0.000 2.393 99 A HA 0.563 4.883 4.320 -0.001 0.000 0.306 99 A C -0.987 176.549 177.584 -0.079 0.000 1.050 99 A CA -0.666 51.325 52.037 -0.076 0.000 0.724 99 A CB 1.364 20.294 19.000 -0.117 0.000 1.248 99 A HN 0.264 nan 8.150 nan 0.000 0.424 100 V N 3.160 122.985 119.914 -0.150 0.000 2.370 100 V HA 0.380 4.500 4.120 -0.001 0.000 0.283 100 V C -0.791 175.079 176.094 -0.374 0.000 1.023 100 V CA -0.235 61.968 62.300 -0.161 0.000 0.857 100 V CB 0.980 32.790 31.823 -0.022 0.000 0.985 100 V HN 0.679 nan 8.190 nan 0.000 0.443 101 I N 6.053 126.298 120.570 -0.542 0.000 2.321 101 I HA 0.474 4.643 4.170 -0.001 0.000 0.291 101 I C -0.048 175.836 176.117 -0.389 0.000 0.998 101 I CA -0.017 60.886 61.300 -0.661 0.000 1.227 101 I CB 0.808 38.239 38.000 -0.949 0.000 1.368 101 I HN 0.302 nan 8.210 nan 0.000 0.466 102 F N 3.759 123.596 119.950 -0.189 0.000 2.375 102 F HA 0.649 5.175 4.527 -0.002 0.000 0.313 102 F C 1.102 176.848 175.800 -0.090 0.000 1.176 102 F CA -1.460 56.490 58.000 -0.083 0.000 1.142 102 F CB -0.004 39.021 39.000 0.042 0.000 1.275 102 F HN 0.495 nan 8.300 nan 0.000 0.544 103 A N 1.106 124.037 122.820 0.184 0.000 2.475 103 A HA 0.289 4.608 4.320 -0.001 0.000 0.239 103 A C 0.470 178.053 177.584 -0.002 0.000 1.087 103 A CA -0.591 51.498 52.037 0.087 0.000 0.779 103 A CB -0.099 18.949 19.000 0.079 0.000 1.036 103 A HN 0.795 nan 8.150 nan 0.000 0.506 104 R N 1.222 121.684 120.500 -0.062 0.000 2.491 104 R HA 0.285 4.625 4.340 -0.001 0.000 0.283 104 R C -0.704 175.373 176.300 -0.371 0.000 1.072 104 R CA -0.287 55.684 56.100 -0.214 0.000 1.048 104 R CB 0.453 30.628 30.300 -0.209 0.000 0.983 104 R HN 0.677 nan 8.270 nan 0.000 0.450 105 Q N 1.625 121.076 119.800 -0.581 0.000 2.194 105 Q HA 0.366 4.705 4.340 -0.001 0.000 0.245 105 Q C -0.475 174.909 176.000 -1.025 0.000 0.993 105 Q CA -0.671 54.679 55.803 -0.755 0.000 0.930 105 Q CB 1.457 29.521 28.738 -1.122 0.000 1.238 105 Q HN 0.662 nan 8.270 nan 0.000 0.486 106 H N 0.356 119.085 119.070 -0.568 0.000 3.013 106 H HA 0.358 4.913 4.556 -0.001 0.000 0.326 106 H C -1.050 174.194 175.328 -0.140 0.000 0.973 106 H CA -0.162 55.693 56.048 -0.322 0.000 1.369 106 H CB 0.330 30.024 29.762 -0.113 0.000 1.598 106 H HN 0.413 nan 8.280 nan 0.000 0.518 107 F N 4.308 124.298 119.950 0.067 0.000 2.359 107 F HA 0.217 4.743 4.527 -0.001 0.000 0.370 107 F C -1.513 174.322 175.800 0.059 0.000 1.077 107 F CA -1.860 56.169 58.000 0.049 0.000 1.136 107 F CB 1.446 40.453 39.000 0.011 0.000 1.387 107 F HN 0.342 nan 8.300 nan 0.000 0.468 108 P HA -0.096 nan 4.420 nan 0.000 0.214 108 P C 0.743 178.119 177.300 0.127 0.000 1.163 108 P CA 0.890 64.078 63.100 0.146 0.000 0.883 108 P CB 0.278 32.044 31.700 0.110 0.000 0.788 109 G N -2.738 106.134 108.800 0.119 0.000 2.498 109 G HA2 0.331 4.290 3.960 -0.001 0.000 0.312 109 G HA3 0.331 4.290 3.960 -0.001 0.000 0.312 109 G C 0.679 175.623 174.900 0.072 0.000 1.230 109 G CA -0.176 44.976 45.100 0.087 0.000 0.968 109 G HN -0.144 nan 8.290 nan 0.000 0.481 110 T N 0.650 115.238 114.554 0.056 0.000 2.721 110 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 110 T C 1.765 176.482 174.700 0.029 0.000 1.038 110 T CA 1.935 64.053 62.100 0.030 0.000 1.145 110 T CB -0.149 68.732 68.868 0.022 0.000 0.858 110 T HN 0.513 nan 8.240 nan 0.000 0.459 111 D N 1.145 121.598 120.400 0.089 0.000 2.218 111 D HA -0.082 4.557 4.640 -0.001 0.000 0.204 111 D C 1.859 178.190 176.300 0.052 0.000 0.976 111 D CA 0.833 54.951 54.000 0.197 0.000 0.853 111 D CB -0.287 40.642 40.800 0.216 0.000 0.939 111 D HN 0.447 nan 8.370 nan 0.000 0.481 112 D N 0.375 120.749 120.400 -0.045 0.000 2.224 112 D HA -0.127 4.512 4.640 -0.001 0.000 0.205 112 D C 1.986 177.882 176.300 -0.672 0.000 0.965 112 D CA 0.474 54.387 54.000 -0.146 0.000 0.852 112 D CB 0.036 40.883 40.800 0.077 0.000 0.947 112 D HN 0.389 nan 8.370 nan 0.000 0.494 113 Q N 0.710 120.048 119.800 -0.770 0.000 2.049 113 Q HA -0.074 4.266 4.340 -0.001 0.000 0.198 113 Q C 2.321 178.096 176.000 -0.374 0.000 0.971 113 Q CA 0.664 55.824 55.803 -1.071 0.000 0.833 113 Q CB -0.020 28.474 28.738 -0.407 0.000 0.896 113 Q HN 0.232 nan 8.270 nan 0.000 0.434 114 L N 0.130 121.294 121.223 -0.099 0.000 2.217 114 L HA -0.082 4.257 4.340 -0.001 0.000 0.211 114 L C 2.665 179.662 176.870 0.212 0.000 1.107 114 L CA 0.843 55.741 54.840 0.095 0.000 0.783 114 L CB -0.351 41.792 42.059 0.140 0.000 0.919 114 L HN 0.210 nan 8.230 nan 0.000 0.442 115 R N -0.552 120.018 120.500 0.116 0.000 2.075 115 R HA -0.158 4.181 4.340 -0.001 0.000 0.232 115 R C 2.277 178.601 176.300 0.040 0.000 1.126 115 R CA 1.482 57.584 56.100 0.003 0.000 0.963 115 R CB -0.421 29.786 30.300 -0.155 0.000 0.858 115 R HN 0.170 nan 8.270 nan 0.000 0.435 116 F N 1.501 121.379 119.950 -0.119 0.000 2.046 116 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 116 F C 2.372 178.180 175.800 0.014 0.000 1.123 116 F CA 1.685 59.671 58.000 -0.023 0.000 1.199 116 F CB -0.439 38.565 39.000 0.005 0.000 0.972 116 F HN 0.004 nan 8.300 nan 0.000 0.474 117 A N 0.313 123.277 122.820 0.239 0.000 1.948 117 A HA -0.179 4.141 4.320 -0.001 0.000 0.220 117 A C 2.365 179.966 177.584 0.029 0.000 1.177 117 A CA 2.092 54.220 52.037 0.153 0.000 0.636 117 A CB -1.622 17.466 19.000 0.147 0.000 0.815 117 A HN 0.561 nan 8.150 nan 0.000 0.449 118 A N -0.964 121.882 122.820 0.045 0.000 1.858 118 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 118 A C 2.503 180.063 177.584 -0.040 0.000 1.190 118 A CA 2.207 54.263 52.037 0.032 0.000 0.617 118 A CB -1.130 17.937 19.000 0.112 0.000 0.827 118 A HN 0.593 nan 8.150 nan 0.000 0.443 119 S N -0.606 115.044 115.700 -0.083 0.000 2.359 119 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 119 S C 1.985 176.476 174.600 -0.182 0.000 1.035 119 S CA 1.533 59.665 58.200 -0.114 0.000 1.018 119 S CB -0.531 62.572 63.200 -0.163 0.000 0.876 119 S HN 0.508 nan 8.310 nan 0.000 0.448 120 L N 0.795 121.835 121.223 -0.305 0.000 2.042 120 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 120 L C 2.198 178.880 176.870 -0.314 0.000 1.076 120 L CA 1.730 56.356 54.840 -0.357 0.000 0.749 120 L CB -0.344 41.511 42.059 -0.340 0.000 0.893 120 L HN 0.433 nan 8.230 nan 0.000 0.432 121 I N -1.081 119.364 120.570 -0.208 0.000 2.394 121 I HA -0.262 3.908 4.170 -0.001 0.000 0.251 121 I C 2.412 178.421 176.117 -0.181 0.000 1.136 121 I CA 1.050 62.244 61.300 -0.177 0.000 1.425 121 I CB -0.199 37.754 38.000 -0.079 0.000 1.079 121 I HN 0.212 nan 8.210 nan 0.000 0.425 122 S N 0.698 116.309 115.700 -0.149 0.000 2.406 122 S HA -0.063 4.406 4.470 -0.001 0.000 0.228 122 S C 2.097 176.526 174.600 -0.285 0.000 1.020 122 S CA 1.174 59.300 58.200 -0.125 0.000 0.965 122 S CB -0.407 62.789 63.200 -0.008 0.000 0.798 122 S HN 0.628 nan 8.310 nan 0.000 0.488 123 G N 1.326 109.856 108.800 -0.449 0.000 2.408 123 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.217 123 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.217 123 G C 1.429 176.058 174.900 -0.451 0.000 1.150 123 G CA 0.777 45.402 45.100 -0.792 0.000 0.776 123 G HN 0.409 nan 8.290 nan 0.000 0.542 124 V N 1.133 120.824 119.914 -0.372 0.000 2.295 124 V HA -0.151 3.968 4.120 -0.001 0.000 0.246 124 V C 2.928 178.811 176.094 -0.352 0.000 1.049 124 V CA 1.490 63.587 62.300 -0.339 0.000 1.024 124 V CB -0.518 31.101 31.823 -0.339 0.000 0.648 124 V HN 0.338 nan 8.190 nan 0.000 0.447 125 L N 0.863 121.914 121.223 -0.286 0.000 1.989 125 L HA -0.204 4.136 4.340 -0.001 0.000 0.211 125 L C 2.716 179.461 176.870 -0.208 0.000 1.071 125 L CA 2.206 56.906 54.840 -0.234 0.000 0.749 125 L CB -0.933 41.035 42.059 -0.152 0.000 0.890 125 L HN 0.571 nan 8.230 nan 0.000 0.431 126 S N -1.530 114.062 115.700 -0.180 0.000 2.428 126 S HA -0.231 4.238 4.470 -0.001 0.000 0.230 126 S C 1.917 176.429 174.600 -0.146 0.000 1.014 126 S CA 0.687 58.812 58.200 -0.125 0.000 0.957 126 S CB -0.726 62.451 63.200 -0.038 0.000 0.784 126 S HN 0.448 nan 8.310 nan 0.000 0.499 127 Y N 2.251 122.367 120.300 -0.307 0.000 2.373 127 Y HA 0.202 4.751 4.550 -0.002 0.000 0.293 127 Y C 2.291 178.007 175.900 -0.307 0.000 1.129 127 Y CA 1.173 59.065 58.100 -0.346 0.000 1.226 127 Y CB -0.090 38.143 38.460 -0.378 0.000 1.000 127 Y HN 0.216 nan 8.280 nan 0.000 0.549 128 K N -0.354 119.864 120.400 -0.303 0.000 2.365 128 K HA 0.041 4.360 4.320 -0.001 0.000 0.197 128 K C 1.964 178.394 176.600 -0.283 0.000 1.042 128 K CA 0.720 56.791 56.287 -0.360 0.000 0.987 128 K CB -0.029 32.183 32.500 -0.481 0.000 0.779 128 K HN 0.330 nan 8.250 nan 0.000 0.484 129 A N 1.211 123.876 122.820 -0.259 0.000 1.855 129 A HA -0.033 4.286 4.320 -0.001 0.000 0.213 129 A C 1.968 179.418 177.584 -0.224 0.000 1.195 129 A CA 0.757 52.664 52.037 -0.217 0.000 0.610 129 A CB -0.526 18.370 19.000 -0.174 0.000 0.837 129 A HN 0.251 nan 8.150 nan 0.000 0.444 130 L N -0.825 120.236 121.223 -0.271 0.000 2.079 130 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 130 L C 2.572 179.250 176.870 -0.319 0.000 1.081 130 L CA 1.229 55.900 54.840 -0.280 0.000 0.752 130 L CB -0.642 41.198 42.059 -0.365 0.000 0.896 130 L HN 0.434 nan 8.230 nan 0.000 0.433 131 L N -0.029 120.939 121.223 -0.425 0.000 1.994 131 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 131 L C 2.106 178.881 176.870 -0.158 0.000 1.071 131 L CA 1.900 56.496 54.840 -0.407 0.000 0.745 131 L CB -0.622 41.160 42.059 -0.461 0.000 0.892 131 L HN 0.198 nan 8.230 nan 0.000 0.431 132 D N -0.935 119.380 120.400 -0.142 0.000 2.263 132 D HA -0.098 4.541 4.640 -0.001 0.000 0.208 132 D C 1.840 178.100 176.300 -0.067 0.000 0.971 132 D CA 1.358 55.307 54.000 -0.086 0.000 0.867 132 D CB -0.032 40.704 40.800 -0.107 0.000 0.929 132 D HN 0.544 nan 8.370 nan 0.000 0.492 133 S N -0.581 115.073 115.700 -0.076 0.000 2.582 133 S HA 0.006 4.475 4.470 -0.001 0.000 0.234 133 S C 0.368 175.031 174.600 0.104 0.000 0.961 133 S CA -0.482 57.725 58.200 0.013 0.000 0.953 133 S CB -0.429 62.745 63.200 -0.043 0.000 0.800 133 S HN 0.219 nan 8.310 nan 0.000 0.471 134 H N 0.711 119.791 119.070 0.016 0.000 2.636 134 H HA -0.132 4.423 4.556 -0.001 0.000 0.312 134 H C 0.283 175.596 175.328 -0.025 0.000 1.106 134 H CA 0.940 57.010 56.048 0.037 0.000 1.139 134 H CB -1.939 27.820 29.762 -0.004 0.000 1.423 134 H HN 0.543 nan 8.280 nan 0.000 0.407 135 S N -0.080 115.613 115.700 -0.011 0.000 2.575 135 S HA 0.137 4.606 4.470 -0.001 0.000 0.215 135 S C 1.105 175.653 174.600 -0.087 0.000 0.966 135 S CA -0.339 57.836 58.200 -0.042 0.000 0.911 135 S CB 0.801 63.964 63.200 -0.062 0.000 0.780 135 S HN 0.390 nan 8.310 nan 0.000 0.514 136 I N 3.829 124.307 120.570 -0.153 0.000 2.471 136 I HA 0.176 4.345 4.170 -0.001 0.000 0.286 136 I C -2.493 173.542 176.117 -0.136 0.000 1.079 136 I CA -2.376 58.790 61.300 -0.225 0.000 1.398 136 I CB 0.904 38.624 38.000 -0.467 0.000 1.403 136 I HN -0.037 nan 8.210 nan 0.000 0.530 137 P HA 0.046 nan 4.420 nan 0.000 0.263 137 P C -0.824 176.454 177.300 -0.037 0.000 1.195 137 P CA -0.038 63.039 63.100 -0.039 0.000 0.762 137 P CB 0.208 31.901 31.700 -0.012 0.000 0.799 138 T N 3.822 118.371 114.554 -0.008 0.000 2.829 138 T HA 0.030 4.379 4.350 -0.001 0.000 0.293 138 T C 0.349 175.071 174.700 0.037 0.000 0.970 138 T CA 0.011 62.122 62.100 0.020 0.000 1.168 138 T CB -0.210 68.675 68.868 0.028 0.000 0.911 138 T HN 0.350 nan 8.240 nan 0.000 0.535 139 D N 1.594 122.037 120.400 0.072 0.000 2.378 139 D HA 0.224 4.864 4.640 -0.001 0.000 0.238 139 D C 0.085 176.416 176.300 0.051 0.000 1.180 139 D CA -0.064 53.985 54.000 0.082 0.000 0.895 139 D CB 0.717 41.598 40.800 0.135 0.000 1.192 139 D HN 0.480 nan 8.370 nan 0.000 0.438 140 C N 0.372 119.696 119.300 0.040 0.000 2.971 140 C HA 0.702 5.162 4.460 -0.001 0.000 0.310 140 C C 0.399 175.400 174.990 0.017 0.000 1.285 140 C CA -0.779 58.251 59.018 0.020 0.000 1.593 140 C CB 1.442 29.190 27.740 0.014 0.000 2.076 140 C HN 0.701 nan 8.230 nan 0.000 0.472 141 A N 1.844 124.666 122.820 0.002 0.000 2.407 141 A HA 0.599 4.918 4.320 -0.001 0.000 0.248 141 A C -0.186 177.405 177.584 0.013 0.000 1.082 141 A CA 0.348 52.387 52.037 0.003 0.000 0.785 141 A CB 0.207 19.200 19.000 -0.012 0.000 1.020 141 A HN 0.872 nan 8.150 nan 0.000 0.489 142 K N -0.044 120.368 120.400 0.019 0.000 2.495 142 K HA 0.674 4.993 4.320 -0.001 0.000 0.268 142 K C 0.625 177.241 176.600 0.027 0.000 1.008 142 K CA -0.374 55.927 56.287 0.023 0.000 0.882 142 K CB 1.961 34.477 32.500 0.028 0.000 1.443 142 K HN 1.469 nan 8.250 nan 0.000 0.447 143 G N 0.840 109.657 108.800 0.030 0.000 3.031 143 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.289 143 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.289 143 G C -0.639 174.283 174.900 0.036 0.000 1.393 143 G CA -0.288 44.834 45.100 0.037 0.000 1.010 143 G HN 0.449 nan 8.290 nan 0.000 0.579 144 Q N 1.307 121.130 119.800 0.039 0.000 2.466 144 Q HA 0.607 4.946 4.340 -0.001 0.000 0.242 144 Q C -0.003 176.016 176.000 0.031 0.000 1.046 144 Q CA -0.244 55.582 55.803 0.039 0.000 0.841 144 Q CB 0.624 29.393 28.738 0.052 0.000 1.193 144 Q HN 0.974 nan 8.270 nan 0.000 0.508 145 L N 1.806 123.043 121.223 0.023 0.000 2.492 145 L HA -0.177 4.163 4.340 -0.001 0.000 0.668 145 L C -0.522 176.352 176.870 0.006 0.000 1.022 145 L CA 0.084 54.933 54.840 0.015 0.000 1.371 145 L CB -1.557 40.512 42.059 0.017 0.000 2.041 145 L HN 0.661 nan 8.230 nan 0.000 0.953 146 S N 0.311 116.014 115.700 0.006 0.000 2.521 146 S HA 0.935 5.404 4.470 -0.001 0.000 0.295 146 S C 0.623 175.223 174.600 -0.000 0.000 1.098 146 S CA 0.337 58.539 58.200 0.003 0.000 0.999 146 S CB 2.580 65.787 63.200 0.010 0.000 1.034 146 S HN 1.439 nan 8.310 nan 0.000 0.483 147 G N 1.991 110.789 108.800 -0.004 0.000 2.901 147 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.194 147 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.194 147 G C -0.212 174.680 174.900 -0.012 0.000 1.020 147 G CA -0.578 44.519 45.100 -0.005 0.000 0.787 147 G HN 0.759 nan 8.290 nan 0.000 0.477 148 Q N 1.399 121.184 119.800 -0.024 0.000 2.354 148 Q HA 0.437 4.777 4.340 -0.001 0.000 0.244 148 Q C -2.476 173.501 176.000 -0.038 0.000 0.969 148 Q CA -1.588 54.191 55.803 -0.039 0.000 0.885 148 Q CB 0.871 29.568 28.738 -0.069 0.000 1.241 148 Q HN 0.180 nan 8.270 nan 0.000 0.461 149 P HA 0.030 nan 4.420 nan 0.000 0.269 149 P C -0.907 176.371 177.300 -0.037 0.000 1.215 149 P CA 0.318 63.405 63.100 -0.023 0.000 0.780 149 P CB 0.534 32.223 31.700 -0.018 0.000 0.898 150 L N 1.011 122.231 121.223 -0.004 0.000 2.319 150 L HA 0.483 4.822 4.340 -0.001 0.000 0.267 150 L C 0.295 177.186 176.870 0.036 0.000 1.011 150 L CA -1.118 53.721 54.840 -0.002 0.000 0.818 150 L CB 1.853 43.927 42.059 0.025 0.000 1.316 150 L HN 0.416 nan 8.230 nan 0.000 0.432 151 C N 2.460 121.781 119.300 0.035 0.000 2.637 151 C HA 0.204 4.663 4.460 -0.001 0.000 0.418 151 C C 1.345 176.422 174.990 0.145 0.000 1.319 151 C CA -0.318 58.745 59.018 0.074 0.000 1.949 151 C CB 0.115 27.887 27.740 0.054 0.000 2.639 151 C HN 0.770 nan 8.230 nan 0.000 0.594 152 M N 4.209 123.934 119.600 0.208 0.000 2.333 152 M HA 0.095 4.574 4.480 -0.001 0.000 0.257 152 M C 1.879 178.434 176.300 0.424 0.000 1.078 152 M CA 0.246 55.772 55.300 0.376 0.000 1.005 152 M CB -1.034 31.782 32.600 0.360 0.000 1.444 152 M HN 0.836 nan 8.290 nan 0.000 0.496 153 K N 1.312 121.878 120.400 0.277 0.000 2.127 153 K HA -0.237 4.082 4.320 -0.001 0.000 0.208 153 K C 1.734 178.502 176.600 0.280 0.000 1.047 153 K CA 1.836 58.285 56.287 0.271 0.000 0.927 153 K CB 0.109 32.702 32.500 0.155 0.000 0.716 153 K HN 0.376 nan 8.250 nan 0.000 0.450 154 Q N -0.833 119.073 119.800 0.177 0.000 2.135 154 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 154 Q C 1.771 177.789 176.000 0.030 0.000 0.981 154 Q CA 1.964 57.833 55.803 0.110 0.000 0.856 154 Q CB -0.198 28.550 28.738 0.016 0.000 0.902 154 Q HN 0.409 nan 8.270 nan 0.000 0.425 155 Y N -0.421 119.884 120.300 0.009 0.000 1.993 155 Y HA -0.288 4.262 4.550 -0.001 0.000 0.267 155 Y C 1.147 176.943 175.900 -0.173 0.000 1.155 155 Y CA 1.467 59.459 58.100 -0.180 0.000 1.105 155 Y CB -0.639 37.613 38.460 -0.348 0.000 0.960 155 Y HN 0.182 nan 8.280 nan 0.000 0.486 156 Y N 0.469 120.885 120.300 0.194 0.000 3.058 156 Y HA 0.078 4.627 4.550 -0.002 0.000 0.376 156 Y C 1.330 177.313 175.900 0.137 0.000 1.037 156 Y CA 0.503 58.684 58.100 0.135 0.000 1.707 156 Y CB -0.834 37.682 38.460 0.093 0.000 1.848 156 Y HN 0.225 nan 8.280 nan 0.000 0.444 157 G N -2.051 106.874 108.800 0.208 0.000 2.800 157 G HA2 0.021 3.980 3.960 -0.001 0.000 0.180 157 G HA3 0.021 3.980 3.960 -0.001 0.000 0.180 157 G C 1.122 176.154 174.900 0.219 0.000 1.297 157 G CA -0.195 45.051 45.100 0.242 0.000 0.884 157 G HN 0.376 nan 8.290 nan 0.000 0.869 158 L N -0.212 120.954 121.223 -0.095 0.000 1.990 158 L HA -0.039 4.300 4.340 -0.001 0.000 0.213 158 L C 2.190 178.777 176.870 -0.472 0.000 1.072 158 L CA 1.680 56.163 54.840 -0.596 0.000 0.755 158 L CB -0.354 41.105 42.059 -1.000 0.000 0.889 158 L HN 0.274 nan 8.230 nan 0.000 0.432 159 F N -2.135 117.869 119.950 0.090 0.000 2.724 159 F HA 0.083 4.609 4.527 -0.001 0.000 0.306 159 F C 2.035 177.905 175.800 0.116 0.000 1.100 159 F CA 0.146 58.211 58.000 0.108 0.000 1.255 159 F CB -0.109 38.939 39.000 0.080 0.000 1.072 159 F HN -0.040 nan 8.300 nan 0.000 0.589 160 S N -0.954 114.916 115.700 0.283 0.000 2.618 160 S HA 0.324 4.793 4.470 -0.001 0.000 0.242 160 S C 0.213 174.934 174.600 0.200 0.000 0.972 160 S CA -0.282 58.052 58.200 0.223 0.000 1.004 160 S CB -0.458 62.867 63.200 0.209 0.000 0.778 160 S HN 0.000 nan 8.310 nan 0.000 0.459 161 S N 0.614 116.439 115.700 0.208 0.000 2.568 161 S HA 0.719 5.188 4.470 -0.001 0.000 0.293 161 S C -1.542 173.198 174.600 0.232 0.000 1.089 161 S CA -0.689 57.629 58.200 0.196 0.000 0.945 161 S CB 1.504 64.797 63.200 0.155 0.000 1.077 161 S HN 0.540 nan 8.310 nan 0.000 0.485 162 Y N 1.075 121.438 120.300 0.105 0.000 2.479 162 Y HA 0.525 5.074 4.550 -0.001 0.000 0.338 162 Y C -0.782 175.188 175.900 0.117 0.000 1.055 162 Y CA -0.713 57.462 58.100 0.125 0.000 1.023 162 Y CB 1.264 39.803 38.460 0.132 0.000 1.287 162 Y HN 0.656 nan 8.280 nan 0.000 0.447 163 R N 6.369 126.707 120.500 -0.270 0.000 2.239 163 R HA 0.477 4.816 4.340 -0.001 0.000 0.332 163 R C -1.821 174.534 176.300 0.091 0.000 0.988 163 R CA -0.773 55.303 56.100 -0.040 0.000 0.859 163 R CB 0.624 30.876 30.300 -0.080 0.000 1.148 163 R HN 0.722 nan 8.270 nan 0.000 0.482 164 L N 7.355 128.759 121.223 0.302 0.000 2.331 164 L HA 0.468 4.807 4.340 -0.001 0.000 0.278 164 L C -2.188 174.769 176.870 0.146 0.000 1.106 164 L CA -1.828 53.210 54.840 0.331 0.000 0.824 164 L CB 1.010 43.217 42.059 0.247 0.000 1.142 164 L HN 0.559 nan 8.230 nan 0.000 0.443 165 P HA 0.392 nan 4.420 nan 0.000 0.281 165 P C -0.886 176.377 177.300 -0.061 0.000 1.249 165 P CA -0.365 62.724 63.100 -0.017 0.000 0.810 165 P CB 1.546 33.150 31.700 -0.161 0.000 1.008 166 G N -0.269 108.513 108.800 -0.029 0.000 2.672 166 G HA2 0.254 4.213 3.960 -0.001 0.000 0.292 166 G HA3 0.254 4.213 3.960 -0.001 0.000 0.292 166 G C 0.188 175.094 174.900 0.010 0.000 1.375 166 G CA -0.350 44.744 45.100 -0.009 0.000 0.890 166 G HN 0.537 nan 8.290 nan 0.000 0.476 167 H N -0.128 118.916 119.070 -0.043 0.000 2.319 167 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 167 H C 2.501 177.815 175.328 -0.023 0.000 1.092 167 H CA 3.561 59.589 56.048 -0.033 0.000 1.302 167 H CB 0.405 30.149 29.762 -0.029 0.000 1.373 167 H HN 0.537 nan 8.280 nan 0.000 0.497 168 T N -3.724 110.790 114.554 -0.067 0.000 2.987 168 T HA 0.152 4.501 4.350 -0.001 0.000 0.248 168 T C 0.704 175.369 174.700 -0.058 0.000 0.997 168 T CA -0.295 61.740 62.100 -0.108 0.000 1.013 168 T CB 0.505 69.358 68.868 -0.026 0.000 1.077 168 T HN 0.270 nan 8.240 nan 0.000 0.483 169 Q N 0.849 120.638 119.800 -0.019 0.000 2.285 169 Q HA 0.417 4.756 4.340 -0.001 0.000 0.269 169 Q C -1.795 174.207 176.000 0.004 0.000 1.030 169 Q CA -0.668 55.129 55.803 -0.010 0.000 0.788 169 Q CB 1.894 30.635 28.738 0.005 0.000 1.266 169 Q HN 0.152 nan 8.270 nan 0.000 0.438 170 D N 1.148 121.550 120.400 0.004 0.000 2.377 170 D HA 0.338 4.977 4.640 -0.001 0.000 0.245 170 D C -0.756 175.565 176.300 0.035 0.000 1.196 170 D CA 0.459 54.473 54.000 0.023 0.000 0.962 170 D CB 1.172 41.988 40.800 0.027 0.000 1.127 170 D HN 0.330 nan 8.370 nan 0.000 0.471 171 T N 0.953 115.540 114.554 0.056 0.000 2.881 171 T HA 0.356 4.705 4.350 -0.001 0.000 0.290 171 T C -0.903 173.850 174.700 0.088 0.000 1.000 171 T CA -0.604 61.536 62.100 0.065 0.000 0.978 171 T CB 1.067 69.976 68.868 0.067 0.000 0.997 171 T HN 0.086 nan 8.240 nan 0.000 0.443 172 L N 5.727 126.995 121.223 0.076 0.000 2.305 172 L HA 0.533 4.872 4.340 -0.001 0.000 0.281 172 L C 0.437 177.375 176.870 0.114 0.000 1.085 172 L CA 0.384 55.276 54.840 0.086 0.000 0.813 172 L CB 0.186 42.279 42.059 0.058 0.000 1.157 172 L HN 0.644 nan 8.230 nan 0.000 0.436 181 P HA 0.806 nan 4.420 nan 0.000 0.288 181 P C -2.121 175.231 177.300 0.086 0.000 1.297 181 P CA -0.393 62.755 63.100 0.081 0.000 0.864 181 P CB 1.946 33.709 31.700 0.105 0.000 1.237 182 E N 0.582 120.821 120.200 0.066 0.000 2.343 182 E HA 0.389 4.738 4.350 -0.001 0.000 0.286 182 E C -2.570 174.043 176.600 0.021 0.000 0.915 182 E CA -1.229 55.201 56.400 0.049 0.000 0.784 182 E CB 0.973 30.684 29.700 0.018 0.000 1.251 182 E HN 0.414 nan 8.360 nan 0.000 0.407 183 P HA 0.234 nan 4.420 nan 0.000 0.274 183 P C -0.800 176.587 177.300 0.144 0.000 1.237 183 P CA -0.353 62.780 63.100 0.056 0.000 0.793 183 P CB 0.755 32.472 31.700 0.028 0.000 0.977 184 E N 1.661 121.945 120.200 0.141 0.000 2.316 184 E HA 0.163 4.512 4.350 -0.001 0.000 0.275 184 E C 0.242 176.956 176.600 0.191 0.000 1.029 184 E CA -0.107 56.384 56.400 0.153 0.000 0.871 184 E CB 0.386 30.138 29.700 0.086 0.000 1.022 184 E HN 0.587 nan 8.360 nan 0.000 0.418 185 H N -0.761 118.326 119.070 0.028 0.000 3.008 185 H HA 0.509 5.064 4.556 -0.001 0.000 0.354 185 H C -1.030 174.327 175.328 0.048 0.000 1.252 185 H CA -1.071 54.996 56.048 0.032 0.000 1.117 185 H CB 0.759 30.538 29.762 0.029 0.000 1.857 185 H HN 0.280 nan 8.280 nan 0.000 0.547 186 V N 0.011 119.945 119.914 0.034 0.000 2.815 186 V HA 0.538 4.657 4.120 -0.001 0.000 0.314 186 V C -0.267 175.914 176.094 0.145 0.000 1.064 186 V CA -1.014 61.303 62.300 0.029 0.000 0.952 186 V CB 1.871 33.736 31.823 0.070 0.000 1.020 186 V HN 0.605 nan 8.190 nan 0.000 0.439 187 I N 3.782 124.443 120.570 0.151 0.000 2.331 187 I HA 0.403 4.573 4.170 -0.001 0.000 0.292 187 I C -0.201 176.073 176.117 0.262 0.000 0.998 187 I CA -0.386 61.050 61.300 0.227 0.000 1.267 187 I CB 1.562 39.670 38.000 0.180 0.000 1.386 187 I HN 0.478 nan 8.210 nan 0.000 0.476 188 V N 6.183 126.277 119.914 0.300 0.000 2.350 188 V HA 0.539 4.658 4.120 -0.001 0.000 0.276 188 V C 0.504 176.812 176.094 0.357 0.000 1.028 188 V CA -0.646 61.815 62.300 0.269 0.000 0.860 188 V CB 1.403 33.324 31.823 0.164 0.000 0.990 188 V HN 0.851 nan 8.190 nan 0.000 0.453 189 A N 4.348 127.343 122.820 0.292 0.000 2.288 189 A HA 0.701 5.020 4.320 -0.001 0.000 0.320 189 A C -0.455 177.196 177.584 0.112 0.000 1.217 189 A CA -0.391 51.763 52.037 0.194 0.000 0.840 189 A CB 0.984 20.090 19.000 0.176 0.000 1.179 189 A HN 0.956 nan 8.150 nan 0.000 0.504 190 C N 2.452 121.817 119.300 0.108 0.000 2.551 190 C HA 0.519 4.978 4.460 -0.001 0.000 0.332 190 C C 0.504 175.531 174.990 0.062 0.000 1.139 190 C CA 0.278 59.341 59.018 0.074 0.000 1.328 190 C CB -0.716 27.055 27.740 0.052 0.000 1.903 190 C HN 1.522 nan 8.230 nan 0.000 0.459 191 C N 5.742 125.052 119.300 0.017 0.000 4.432 191 C HA -0.127 4.332 4.460 -0.001 0.000 0.294 191 C C 0.883 175.856 174.990 -0.028 0.000 1.398 191 C CA 1.109 60.131 59.018 0.007 0.000 1.988 191 C CB -3.025 24.739 27.740 0.040 0.000 1.251 191 C HN 1.110 nan 8.230 nan 0.000 0.791 192 N N -2.162 116.481 118.700 -0.095 0.000 2.828 192 N HA -0.167 4.572 4.740 -0.001 0.000 0.248 192 N C -0.154 175.115 175.510 -0.402 0.000 1.044 192 N CA 1.762 54.687 53.050 -0.209 0.000 0.851 192 N CB -0.409 38.054 38.487 -0.041 0.000 1.136 192 N HN 0.816 nan 8.380 nan 0.000 0.572 193 Q N -0.160 119.470 119.800 -0.283 0.000 2.241 193 Q HA 0.482 4.822 4.340 -0.001 0.000 0.254 193 Q C -0.092 175.684 176.000 -0.374 0.000 0.917 193 Q CA -0.118 55.530 55.803 -0.259 0.000 0.919 193 Q CB 0.593 29.314 28.738 -0.028 0.000 1.237 193 Q HN 0.173 nan 8.270 nan 0.000 0.434 194 F N 2.115 122.075 119.950 0.017 0.000 2.436 194 F HA 0.487 5.013 4.527 -0.002 0.000 0.340 194 F C -0.182 175.488 175.800 -0.216 0.000 1.113 194 F CA -0.598 57.439 58.000 0.063 0.000 1.022 194 F CB 0.884 39.986 39.000 0.170 0.000 1.128 194 F HN 0.351 nan 8.300 nan 0.000 0.466 195 F N 1.319 121.412 119.950 0.238 0.000 2.579 195 F HA 0.651 5.177 4.527 -0.002 0.000 0.324 195 F C -0.491 175.384 175.800 0.126 0.000 1.058 195 F CA -1.324 56.755 58.000 0.131 0.000 0.944 195 F CB 1.693 40.743 39.000 0.083 0.000 1.245 195 F HN -0.050 nan 8.300 nan 0.000 0.477 196 V N 3.553 123.624 119.914 0.262 0.000 2.333 196 V HA 0.338 4.457 4.120 -0.001 0.000 0.274 196 V C -0.864 175.333 176.094 0.170 0.000 1.028 196 V CA -0.525 61.883 62.300 0.181 0.000 0.851 196 V CB 1.220 33.046 31.823 0.006 0.000 1.000 196 V HN 0.481 nan 8.190 nan 0.000 0.456 197 L N 5.220 126.561 121.223 0.198 0.000 2.301 197 L HA 0.587 4.926 4.340 -0.001 0.000 0.278 197 L C -0.190 176.769 176.870 0.147 0.000 1.022 197 L CA -0.064 54.857 54.840 0.134 0.000 0.854 197 L CB 1.012 43.135 42.059 0.107 0.000 1.226 197 L HN 0.504 nan 8.230 nan 0.000 0.429 198 D N 3.920 124.384 120.400 0.107 0.000 2.383 198 D HA 0.110 4.749 4.640 -0.001 0.000 0.252 198 D C 1.100 177.446 176.300 0.076 0.000 1.166 198 D CA 0.319 54.385 54.000 0.109 0.000 0.879 198 D CB 1.940 42.772 40.800 0.054 0.000 1.164 198 D HN 0.499 nan 8.370 nan 0.000 0.462 199 V N 0.399 120.358 119.914 0.075 0.000 3.645 199 V HA 0.221 4.340 4.120 -0.001 0.000 0.275 199 V C 0.397 176.511 176.094 0.035 0.000 1.356 199 V CA 0.047 62.370 62.300 0.039 0.000 1.051 199 V CB 0.538 32.369 31.823 0.013 0.000 0.828 199 V HN 0.212 nan 8.190 nan 0.000 0.441 200 V N 1.669 121.615 119.914 0.054 0.000 2.509 200 V HA 0.447 4.566 4.120 -0.001 0.000 0.289 200 V C 0.598 176.735 176.094 0.072 0.000 1.026 200 V CA -0.632 61.708 62.300 0.068 0.000 0.872 200 V CB 1.580 33.454 31.823 0.085 0.000 1.017 200 V HN 0.247 nan 8.190 nan 0.000 0.436 201 I N 2.422 123.025 120.570 0.054 0.000 2.834 201 I HA 0.027 4.196 4.170 -0.001 0.000 0.177 201 I C 0.917 177.041 176.117 0.011 0.000 1.044 201 I CA 0.641 61.956 61.300 0.026 0.000 1.375 201 I CB 0.072 38.079 38.000 0.011 0.000 1.213 201 I HN 0.541 nan 8.210 nan 0.000 0.420 202 N N 1.339 120.026 118.700 -0.022 0.000 3.105 202 N HA 0.260 4.999 4.740 -0.001 0.000 0.256 202 N C -0.402 175.102 175.510 -0.009 0.000 1.174 202 N CA -0.067 52.904 53.050 -0.132 0.000 1.030 202 N CB 0.291 38.678 38.487 -0.166 0.000 1.305 202 N HN 0.449 nan 8.380 nan 0.000 0.509 203 F N -1.068 118.879 119.950 -0.004 0.000 2.871 203 F HA -0.329 4.198 4.527 -0.001 0.000 0.326 203 F C 0.595 176.389 175.800 -0.010 0.000 0.675 203 F CA 0.246 58.241 58.000 -0.008 0.000 1.188 203 F CB -0.591 38.405 39.000 -0.007 0.000 1.567 203 F HN 0.251 nan 8.300 nan 0.000 0.325 204 R N 1.903 122.501 120.500 0.164 0.000 2.205 204 R HA 0.241 4.580 4.340 -0.001 0.000 0.342 204 R C 0.421 176.761 176.300 0.066 0.000 1.058 204 R CA -0.427 55.726 56.100 0.088 0.000 0.904 204 R CB 0.757 31.089 30.300 0.053 0.000 1.089 204 R HN 0.228 nan 8.270 nan 0.000 0.471 205 R N 4.573 125.101 120.500 0.045 0.000 2.230 205 R HA 0.200 4.539 4.340 -0.001 0.000 0.337 205 R C -0.125 176.185 176.300 0.017 0.000 1.063 205 R CA -0.603 55.511 56.100 0.023 0.000 0.935 205 R CB 0.458 30.756 30.300 -0.003 0.000 1.121 205 R HN 0.464 nan 8.270 nan 0.000 0.486 206 L N 2.594 123.829 121.223 0.019 0.000 2.715 206 L HA -0.196 4.143 4.340 -0.001 0.000 0.317 206 L C 0.778 177.658 176.870 0.017 0.000 1.263 206 L CA 0.862 55.713 54.840 0.018 0.000 0.860 206 L CB 0.156 42.226 42.059 0.019 0.000 1.103 206 L HN 0.915 nan 8.230 nan 0.000 0.522 207 S N 1.270 116.983 115.700 0.021 0.000 2.592 207 S HA 0.057 4.526 4.470 -0.001 0.000 0.271 207 S C 0.810 175.428 174.600 0.029 0.000 1.326 207 S CA -0.361 57.852 58.200 0.022 0.000 1.024 207 S CB 1.487 64.700 63.200 0.022 0.000 0.921 207 S HN 0.751 nan 8.310 nan 0.000 0.527 208 E N 2.026 122.240 120.200 0.024 0.000 2.265 208 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 208 E C 1.788 178.424 176.600 0.060 0.000 0.996 208 E CA 1.176 57.594 56.400 0.029 0.000 0.832 208 E CB -0.863 28.841 29.700 0.008 0.000 0.756 208 E HN 0.921 nan 8.360 nan 0.000 0.491 209 G N 0.330 109.163 108.800 0.054 0.000 2.408 209 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.215 209 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.215 209 G C 1.279 176.264 174.900 0.140 0.000 1.156 209 G CA 0.712 45.866 45.100 0.090 0.000 0.793 209 G HN 0.208 nan 8.290 nan 0.000 0.535 210 D N 0.294 120.744 120.400 0.084 0.000 2.249 210 D HA 0.046 4.685 4.640 -0.001 0.000 0.205 210 D C 2.644 178.974 176.300 0.050 0.000 0.962 210 D CA 0.143 54.179 54.000 0.060 0.000 0.860 210 D CB 0.155 40.975 40.800 0.034 0.000 0.955 210 D HN 0.255 nan 8.370 nan 0.000 0.505 211 L N 0.116 121.377 121.223 0.063 0.000 2.046 211 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 211 L C 2.375 179.283 176.870 0.063 0.000 1.077 211 L CA 0.703 55.572 54.840 0.047 0.000 0.747 211 L CB -0.405 41.681 42.059 0.044 0.000 0.896 211 L HN -0.018 nan 8.230 nan 0.000 0.432 212 F N 1.092 121.025 119.950 -0.028 0.000 2.069 212 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 212 F C 2.500 178.279 175.800 -0.034 0.000 1.113 212 F CA 2.214 60.195 58.000 -0.032 0.000 1.214 212 F CB -0.746 38.236 39.000 -0.029 0.000 0.978 212 F HN -0.067 nan 8.300 nan 0.000 0.474 213 T N 0.853 115.316 114.554 -0.153 0.000 2.699 213 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 213 T C 1.861 176.421 174.700 -0.234 0.000 1.036 213 T CA 1.722 63.676 62.100 -0.242 0.000 1.147 213 T CB -0.304 68.534 68.868 -0.049 0.000 0.862 213 T HN 0.331 nan 8.240 nan 0.000 0.446 214 Q N 0.569 120.284 119.800 -0.142 0.000 2.119 214 Q HA 0.080 4.419 4.340 -0.001 0.000 0.201 214 Q C 2.503 178.397 176.000 -0.177 0.000 0.972 214 Q CA 0.940 56.670 55.803 -0.122 0.000 0.847 214 Q CB -0.565 28.137 28.738 -0.060 0.000 0.903 214 Q HN 0.507 nan 8.270 nan 0.000 0.433 215 L N 0.024 121.127 121.223 -0.201 0.000 2.093 215 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 215 L C 2.602 179.304 176.870 -0.280 0.000 1.085 215 L CA 0.952 55.665 54.840 -0.211 0.000 0.755 215 L CB -0.293 41.680 42.059 -0.145 0.000 0.904 215 L HN 0.160 nan 8.230 nan 0.000 0.435 216 R N 0.129 120.398 120.500 -0.385 0.000 2.096 216 R HA -0.150 4.190 4.340 -0.001 0.000 0.235 216 R C 2.303 178.455 176.300 -0.246 0.000 1.127 216 R CA 1.215 57.106 56.100 -0.349 0.000 0.968 216 R CB -0.074 29.959 30.300 -0.446 0.000 0.861 216 R HN 0.348 nan 8.270 nan 0.000 0.440 217 K N 0.261 120.521 120.400 -0.233 0.000 2.057 217 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 217 K C 2.059 178.510 176.600 -0.249 0.000 1.050 217 K CA 1.186 57.361 56.287 -0.186 0.000 0.935 217 K CB -0.077 32.335 32.500 -0.146 0.000 0.715 217 K HN 0.162 nan 8.250 nan 0.000 0.439 218 I N 0.668 121.023 120.570 -0.358 0.000 2.142 218 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 218 I C 2.281 178.078 176.117 -0.532 0.000 1.078 218 I CA 1.007 61.898 61.300 -0.681 0.000 1.343 218 I CB -0.371 37.205 38.000 -0.708 0.000 1.046 218 I HN -0.083 nan 8.210 nan 0.000 0.405 219 V N 1.282 121.008 119.914 -0.313 0.000 2.282 219 V HA -0.367 3.753 4.120 -0.001 0.000 0.249 219 V C 2.586 178.603 176.094 -0.127 0.000 1.057 219 V CA 2.265 64.456 62.300 -0.182 0.000 1.032 219 V CB -0.733 31.010 31.823 -0.134 0.000 0.645 219 V HN 0.446 nan 8.190 nan 0.000 0.447 220 K N -0.588 119.734 120.400 -0.130 0.000 2.026 220 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 220 K C 2.230 178.808 176.600 -0.037 0.000 1.048 220 K CA 1.916 58.159 56.287 -0.073 0.000 0.929 220 K CB -0.202 32.253 32.500 -0.075 0.000 0.713 220 K HN 0.364 nan 8.250 nan 0.000 0.439 221 M N 0.252 119.820 119.600 -0.053 0.000 2.117 221 M HA -0.109 4.370 4.480 -0.001 0.000 0.262 221 M C 2.150 178.554 176.300 0.173 0.000 1.065 221 M CA 1.526 56.864 55.300 0.063 0.000 1.114 221 M CB -0.207 32.464 32.600 0.118 0.000 1.361 221 M HN 0.271 nan 8.290 nan 0.000 0.408 222 A N -0.783 122.128 122.820 0.152 0.000 2.248 222 A HA -0.017 4.303 4.320 -0.001 0.000 0.210 222 A C 1.686 179.343 177.584 0.123 0.000 1.174 222 A CA 1.097 53.289 52.037 0.260 0.000 0.750 222 A CB -0.431 18.699 19.000 0.217 0.000 0.780 222 A HN 0.413 nan 8.150 nan 0.000 0.478 223 S N 0.297 116.040 115.700 0.072 0.000 2.602 223 S HA 0.113 4.583 4.470 -0.001 0.000 0.240 223 S C 0.263 174.891 174.600 0.046 0.000 0.992 223 S CA -0.574 57.654 58.200 0.045 0.000 0.971 223 S CB -0.198 63.014 63.200 0.019 0.000 0.855 223 S HN 0.587 nan 8.310 nan 0.000 0.481 224 N N 1.833 120.572 118.700 0.065 0.000 2.426 224 N HA 0.386 5.125 4.740 -0.001 0.000 0.257 224 N C 0.814 176.357 175.510 0.055 0.000 1.002 224 N CA -0.057 53.026 53.050 0.055 0.000 0.942 224 N CB 1.464 39.988 38.487 0.062 0.000 1.112 224 N HN 0.150 nan 8.380 nan 0.000 0.499 225 A N 3.986 126.831 122.820 0.043 0.000 1.902 225 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 225 A C 1.941 179.550 177.584 0.042 0.000 1.181 225 A CA 1.851 53.913 52.037 0.041 0.000 0.623 225 A CB -0.634 18.386 19.000 0.033 0.000 0.818 225 A HN 0.729 nan 8.150 nan 0.000 0.443 226 A N -0.950 121.893 122.820 0.039 0.000 2.121 226 A HA 0.326 4.646 4.320 -0.001 0.000 0.218 226 A C 2.104 179.714 177.584 0.043 0.000 1.154 226 A CA 1.686 53.745 52.037 0.038 0.000 0.679 226 A CB -0.470 18.549 19.000 0.032 0.000 0.795 226 A HN 1.014 nan 8.150 nan 0.000 0.458 227 A N -1.002 121.848 122.820 0.050 0.000 2.229 227 A HA 0.280 4.599 4.320 -0.001 0.000 0.211 227 A C 1.242 178.862 177.584 0.060 0.000 1.193 227 A CA -0.068 52.001 52.037 0.053 0.000 0.879 227 A CB -0.190 18.845 19.000 0.058 0.000 0.911 227 A HN 0.410 nan 8.150 nan 0.000 0.492 228 R N 0.969 121.507 120.500 0.064 0.000 2.485 228 R HA 0.179 4.518 4.340 -0.001 0.000 0.304 228 R C -0.865 175.484 176.300 0.081 0.000 0.934 228 R CA 0.346 56.488 56.100 0.070 0.000 1.102 228 R CB -0.152 30.187 30.300 0.064 0.000 0.906 228 R HN 0.407 nan 8.270 nan 0.000 0.407 229 L N 6.475 127.758 121.223 0.101 0.000 2.365 229 L HA 0.523 4.862 4.340 -0.001 0.000 0.267 229 L C -1.864 175.080 176.870 0.123 0.000 1.033 229 L CA -2.662 52.266 54.840 0.146 0.000 0.802 229 L CB 1.470 43.685 42.059 0.260 0.000 1.267 229 L HN 0.560 nan 8.230 nan 0.000 0.457 230 P HA 0.053 nan 4.420 nan 0.000 0.269 230 P C -2.414 174.897 177.300 0.019 0.000 1.209 230 P CA -0.843 62.290 63.100 0.055 0.000 0.776 230 P CB -0.123 31.596 31.700 0.033 0.000 0.876 231 P HA 0.050 nan 4.420 nan 0.000 0.241 231 P C 0.706 177.986 177.300 -0.033 0.000 1.760 231 P CA 0.051 63.172 63.100 0.035 0.000 1.081 231 P CB -0.274 31.508 31.700 0.136 0.000 1.975 232 I N 1.418 121.931 120.570 -0.095 0.000 2.335 232 I HA -0.171 3.998 4.170 -0.001 0.000 0.251 232 I C 2.543 178.534 176.117 -0.209 0.000 1.129 232 I CA 1.557 62.708 61.300 -0.247 0.000 1.402 232 I CB -1.955 35.609 38.000 -0.727 0.000 1.069 232 I HN 0.213 nan 8.210 nan 0.000 0.424 233 G N 1.199 110.113 108.800 0.190 0.000 2.469 233 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.219 233 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.219 233 G C 1.771 176.495 174.900 -0.292 0.000 1.150 233 G CA 0.809 45.930 45.100 0.034 0.000 0.763 233 G HN 0.351 nan 8.290 nan 0.000 0.561 234 L N 0.475 121.611 121.223 -0.146 0.000 2.103 234 L HA -0.116 4.223 4.340 -0.001 0.000 0.215 234 L C 2.705 179.379 176.870 -0.328 0.000 1.080 234 L CA 1.474 56.212 54.840 -0.171 0.000 0.764 234 L CB -0.309 41.647 42.059 -0.170 0.000 0.890 234 L HN 0.273 nan 8.230 nan 0.000 0.435 235 L N -1.087 119.846 121.223 -0.484 0.000 2.191 235 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 235 L C 2.247 178.498 176.870 -1.033 0.000 1.103 235 L CA 1.615 56.098 54.840 -0.596 0.000 0.769 235 L CB -1.085 40.641 42.059 -0.555 0.000 0.908 235 L HN 0.530 nan 8.230 nan 0.000 0.438 236 T N -4.589 109.169 114.554 -1.327 0.000 3.148 236 T HA -0.035 4.314 4.350 -0.001 0.000 0.253 236 T C 1.626 175.963 174.700 -0.605 0.000 1.134 236 T CA 0.638 61.892 62.100 -1.410 0.000 1.051 236 T CB -0.142 67.867 68.868 -1.432 0.000 0.959 236 T HN 0.360 nan 8.240 nan 0.000 0.525 237 S N -0.292 115.169 115.700 -0.399 0.000 2.577 237 S HA 0.182 4.651 4.470 -0.001 0.000 0.219 237 S C 0.177 174.603 174.600 -0.290 0.000 0.962 237 S CA -0.647 57.342 58.200 -0.351 0.000 0.921 237 S CB -0.155 62.932 63.200 -0.189 0.000 0.789 237 S HN 0.440 nan 8.310 nan 0.000 0.497 238 D N 1.483 121.737 120.400 -0.243 0.000 2.326 238 D HA 0.509 5.148 4.640 -0.001 0.000 0.251 238 D C 0.634 176.891 176.300 -0.072 0.000 1.023 238 D CA -0.102 53.820 54.000 -0.130 0.000 0.966 238 D CB 1.519 42.275 40.800 -0.072 0.000 1.156 238 D HN 0.276 nan 8.370 nan 0.000 0.494 239 G N 1.521 110.293 108.800 -0.047 0.000 2.349 239 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.232 239 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.232 239 G C 1.073 175.990 174.900 0.028 0.000 1.240 239 G CA -0.237 44.845 45.100 -0.031 0.000 0.870 239 G HN 0.437 nan 8.290 nan 0.000 0.528 240 R N 1.742 122.253 120.500 0.018 0.000 2.127 240 R HA -0.075 4.264 4.340 -0.001 0.000 0.238 240 R C 2.715 179.039 176.300 0.040 0.000 1.134 240 R CA 1.357 57.495 56.100 0.063 0.000 0.975 240 R CB -0.998 29.314 30.300 0.019 0.000 0.865 240 R HN 0.472 nan 8.270 nan 0.000 0.447 241 S N 1.009 116.699 115.700 -0.016 0.000 2.395 241 S HA -0.065 4.404 4.470 -0.001 0.000 0.225 241 S C 1.641 176.264 174.600 0.038 0.000 1.027 241 S CA 0.944 59.118 58.200 -0.043 0.000 0.965 241 S CB 0.074 63.186 63.200 -0.146 0.000 0.812 241 S HN 0.293 nan 8.310 nan 0.000 0.482 242 E N 0.677 120.914 120.200 0.063 0.000 2.072 242 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 242 E C 1.518 178.213 176.600 0.158 0.000 0.985 242 E CA 0.738 57.201 56.400 0.104 0.000 0.801 242 E CB -0.244 29.509 29.700 0.090 0.000 0.750 242 E HN 0.698 nan 8.360 nan 0.000 0.452 243 W N 0.827 122.090 121.300 -0.062 0.000 2.436 243 W HA -0.099 4.560 4.660 -0.002 0.000 0.284 243 W C 1.866 178.347 176.519 -0.063 0.000 1.225 243 W CA 0.971 58.262 57.345 -0.090 0.000 1.271 243 W CB 0.057 29.452 29.460 -0.108 0.000 1.114 243 W HN 0.141 nan 8.180 nan 0.000 0.559 244 A N 0.738 123.452 122.820 -0.177 0.000 1.933 244 A HA -0.282 4.037 4.320 -0.001 0.000 0.218 244 A C 1.925 179.363 177.584 -0.243 0.000 1.175 244 A CA 1.950 53.802 52.037 -0.310 0.000 0.628 244 A CB -1.004 17.928 19.000 -0.113 0.000 0.814 244 A HN 0.538 nan 8.150 nan 0.000 0.444 245 E N -0.253 119.883 120.200 -0.108 0.000 2.072 245 E HA -0.041 4.308 4.350 -0.001 0.000 0.190 245 E C 2.105 178.583 176.600 -0.202 0.000 0.982 245 E CA 0.848 57.197 56.400 -0.086 0.000 0.803 245 E CB -0.222 29.494 29.700 0.026 0.000 0.755 245 E HN 0.506 nan 8.360 nan 0.000 0.453 246 A N 1.505 124.161 122.820 -0.273 0.000 1.930 246 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 246 A C 2.186 179.606 177.584 -0.274 0.000 1.175 246 A CA 1.376 53.122 52.037 -0.486 0.000 0.627 246 A CB -0.499 18.311 19.000 -0.317 0.000 0.815 246 A HN 0.222 nan 8.150 nan 0.000 0.443 247 R N -0.671 119.576 120.500 -0.422 0.000 2.092 247 R HA -0.104 4.235 4.340 -0.001 0.000 0.231 247 R C 1.932 178.077 176.300 -0.259 0.000 1.119 247 R CA 1.888 57.669 56.100 -0.531 0.000 0.970 247 R CB -0.569 29.050 30.300 -1.135 0.000 0.864 247 R HN 0.425 nan 8.270 nan 0.000 0.440 248 T N 0.277 114.690 114.554 -0.235 0.000 2.803 248 T HA -0.097 4.252 4.350 -0.001 0.000 0.269 248 T C 1.710 176.362 174.700 -0.081 0.000 1.052 248 T CA 1.379 63.398 62.100 -0.134 0.000 1.136 248 T CB -0.041 68.761 68.868 -0.111 0.000 0.864 248 T HN 0.049 nan 8.240 nan 0.000 0.467 249 V N 1.286 121.145 119.914 -0.092 0.000 2.283 249 V HA -0.071 4.048 4.120 -0.001 0.000 0.243 249 V C 2.483 178.581 176.094 0.007 0.000 1.039 249 V CA 1.323 63.602 62.300 -0.035 0.000 1.016 249 V CB -0.634 31.161 31.823 -0.047 0.000 0.650 249 V HN 0.433 nan 8.190 nan 0.000 0.449 250 L N -0.141 121.093 121.223 0.018 0.000 2.013 250 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 250 L C 2.470 179.397 176.870 0.095 0.000 1.073 250 L CA 1.354 56.255 54.840 0.102 0.000 0.753 250 L CB -0.774 41.391 42.059 0.176 0.000 0.890 250 L HN 0.201 nan 8.230 nan 0.000 0.432 251 V N 0.008 119.950 119.914 0.047 0.000 2.794 251 V HA -0.308 3.811 4.120 -0.001 0.000 0.260 251 V C 2.398 178.509 176.094 0.029 0.000 1.103 251 V CA 1.591 63.911 62.300 0.033 0.000 1.125 251 V CB -0.704 31.114 31.823 -0.009 0.000 0.702 251 V HN 0.446 nan 8.190 nan 0.000 0.494 252 K N -0.215 120.203 120.400 0.030 0.000 2.147 252 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 252 K C 1.069 177.690 176.600 0.034 0.000 1.049 252 K CA 0.825 57.128 56.287 0.026 0.000 0.936 252 K CB -0.043 32.473 32.500 0.027 0.000 0.722 252 K HN 0.500 nan 8.250 nan 0.000 0.446 253 D N -0.305 120.126 120.400 0.053 0.000 2.175 253 D HA 0.019 4.658 4.640 -0.001 0.000 0.248 253 D C 0.498 176.823 176.300 0.041 0.000 1.047 253 D CA 0.056 54.087 54.000 0.051 0.000 0.883 253 D CB 2.023 42.867 40.800 0.074 0.000 1.180 253 D HN -0.139 nan 8.370 nan 0.000 0.438 254 S N 2.183 117.896 115.700 0.021 0.000 2.368 254 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 254 S C 1.681 176.274 174.600 -0.012 0.000 1.030 254 S CA 1.785 59.987 58.200 0.003 0.000 0.999 254 S CB -0.030 63.166 63.200 -0.006 0.000 0.844 254 S HN 0.663 nan 8.310 nan 0.000 0.459 255 T N 2.728 117.275 114.554 -0.011 0.000 2.788 255 T HA -0.046 4.303 4.350 -0.001 0.000 0.268 255 T C 1.660 176.313 174.700 -0.078 0.000 1.044 255 T CA 1.384 63.452 62.100 -0.052 0.000 1.139 255 T CB -0.394 68.450 68.868 -0.039 0.000 0.867 255 T HN 0.457 nan 8.240 nan 0.000 0.454 256 N N 1.069 119.789 118.700 0.034 0.000 2.207 256 N HA 0.041 4.780 4.740 -0.001 0.000 0.182 256 N C 2.041 177.608 175.510 0.095 0.000 1.020 256 N CA 0.628 53.764 53.050 0.143 0.000 0.858 256 N CB -0.224 38.469 38.487 0.344 0.000 0.991 256 N HN 0.402 nan 8.380 nan 0.000 0.427 257 R N 1.026 121.560 120.500 0.056 0.000 2.096 257 R HA -0.141 4.198 4.340 -0.001 0.000 0.240 257 R C 1.407 177.689 176.300 -0.029 0.000 1.139 257 R CA 1.557 57.673 56.100 0.026 0.000 0.952 257 R CB -0.325 29.978 30.300 0.005 0.000 0.854 257 R HN 0.195 nan 8.270 nan 0.000 0.436 258 D N 0.116 120.471 120.400 -0.074 0.000 2.106 258 D HA -0.133 4.506 4.640 -0.001 0.000 0.191 258 D C 2.056 178.246 176.300 -0.184 0.000 0.997 258 D CA 1.625 55.552 54.000 -0.122 0.000 0.834 258 D CB -0.321 40.397 40.800 -0.138 0.000 0.956 258 D HN 0.058 nan 8.370 nan 0.000 0.448 259 S N -0.132 115.385 115.700 -0.305 0.000 2.368 259 S HA -0.061 4.408 4.470 -0.001 0.000 0.225 259 S C 2.188 176.626 174.600 -0.270 0.000 1.030 259 S CA 0.437 58.359 58.200 -0.463 0.000 0.999 259 S CB -0.244 62.274 63.200 -1.137 0.000 0.844 259 S HN 0.227 nan 8.310 nan 0.000 0.459 260 L N 1.256 122.434 121.223 -0.075 0.000 2.012 260 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 260 L C 2.455 179.258 176.870 -0.112 0.000 1.073 260 L CA 1.766 56.627 54.840 0.035 0.000 0.748 260 L CB -0.687 41.488 42.059 0.194 0.000 0.891 260 L HN 0.312 nan 8.230 nan 0.000 0.431 261 D N -0.456 119.885 120.400 -0.099 0.000 2.123 261 D HA -0.234 4.405 4.640 -0.001 0.000 0.196 261 D C 2.260 178.503 176.300 -0.096 0.000 0.992 261 D CA 1.338 55.273 54.000 -0.107 0.000 0.833 261 D CB 0.139 40.893 40.800 -0.077 0.000 0.954 261 D HN 0.041 nan 8.370 nan 0.000 0.455 262 M N 0.020 119.560 119.600 -0.100 0.000 2.086 262 M HA -0.084 4.396 4.480 -0.001 0.000 0.261 262 M C 2.419 178.733 176.300 0.023 0.000 1.067 262 M CA 1.075 56.362 55.300 -0.021 0.000 1.116 262 M CB -0.910 31.630 32.600 -0.100 0.000 1.348 262 M HN 0.240 nan 8.290 nan 0.000 0.407 263 I N -0.246 120.228 120.570 -0.160 0.000 2.226 263 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 263 I C 2.165 178.203 176.117 -0.132 0.000 1.100 263 I CA 1.246 62.391 61.300 -0.259 0.000 1.374 263 I CB -0.466 37.101 38.000 -0.722 0.000 1.057 263 I HN 0.373 nan 8.210 nan 0.000 0.413 264 E N 0.660 120.714 120.200 -0.244 0.000 2.153 264 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 264 E C 1.766 178.325 176.600 -0.069 0.000 0.988 264 E CA 0.902 57.080 56.400 -0.370 0.000 0.811 264 E CB 0.014 29.372 29.700 -0.569 0.000 0.746 264 E HN 0.454 nan 8.360 nan 0.000 0.466 265 R N 0.380 120.866 120.500 -0.023 0.000 2.427 265 R HA 0.131 4.470 4.340 -0.001 0.000 0.262 265 R C 0.658 176.933 176.300 -0.040 0.000 0.943 265 R CA -0.231 55.889 56.100 0.033 0.000 1.081 265 R CB -0.065 30.284 30.300 0.081 0.000 1.166 265 R HN 0.214 nan 8.270 nan 0.000 0.534 266 C N -1.699 117.521 119.300 -0.133 0.000 2.470 266 C HA 0.359 4.818 4.460 -0.001 0.000 0.350 266 C C 2.003 176.919 174.990 -0.122 0.000 1.341 266 C CA -0.910 57.872 59.018 -0.393 0.000 2.440 266 C CB 0.253 27.830 27.740 -0.272 0.000 2.295 266 C HN 0.307 nan 8.230 nan 0.000 0.645 267 I N 0.824 121.328 120.570 -0.110 0.000 2.333 267 I HA 0.075 4.245 4.170 -0.001 0.000 0.246 267 I C 1.256 177.516 176.117 0.238 0.000 1.106 267 I CA 1.775 63.114 61.300 0.066 0.000 1.411 267 I CB -0.370 37.622 38.000 -0.013 0.000 1.082 267 I HN 1.046 nan 8.210 nan 0.000 0.420 268 C N -2.175 117.243 119.300 0.197 0.000 3.253 268 C HA 0.517 4.976 4.460 -0.001 0.000 0.361 268 C C -1.047 174.068 174.990 0.208 0.000 1.498 268 C CA -1.505 57.673 59.018 0.267 0.000 1.163 268 C CB 0.768 28.795 27.740 0.479 0.000 1.687 268 C HN 0.078 nan 8.230 nan 0.000 0.430 269 L N 0.582 121.945 121.223 0.234 0.000 2.303 269 L HA 0.875 5.214 4.340 -0.001 0.000 0.266 269 L C -0.893 176.146 176.870 0.281 0.000 1.011 269 L CA -0.864 54.111 54.840 0.226 0.000 0.818 269 L CB 1.922 44.105 42.059 0.208 0.000 1.326 269 L HN 0.626 nan 8.230 nan 0.000 0.435 270 V N 0.503 120.568 119.914 0.252 0.000 2.398 270 V HA 0.211 4.331 4.120 -0.001 0.000 0.282 270 V C -0.612 175.606 176.094 0.207 0.000 1.014 270 V CA -0.568 61.883 62.300 0.252 0.000 0.838 270 V CB 1.444 33.387 31.823 0.199 0.000 1.018 270 V HN 0.801 nan 8.190 nan 0.000 0.432 271 C N 6.166 125.579 119.300 0.189 0.000 2.303 271 C HA 0.480 4.940 4.460 -0.001 0.000 0.341 271 C C 0.741 175.803 174.990 0.120 0.000 1.244 271 C CA -0.763 58.340 59.018 0.142 0.000 1.765 271 C CB -0.354 27.448 27.740 0.104 0.000 2.379 271 C HN 0.722 nan 8.230 nan 0.000 0.530 272 L N 3.945 125.227 121.223 0.098 0.000 2.422 272 L HA 0.191 4.531 4.340 -0.001 0.000 0.256 272 L C 0.071 176.977 176.870 0.059 0.000 1.202 272 L CA 0.021 54.909 54.840 0.079 0.000 1.119 272 L CB -0.623 41.467 42.059 0.051 0.000 1.383 272 L HN 0.638 nan 8.230 nan 0.000 0.411 273 D N 1.887 122.323 120.400 0.060 0.000 2.449 273 D HA 0.199 4.839 4.640 -0.001 0.000 0.236 273 D C 0.468 176.790 176.300 0.037 0.000 1.149 273 D CA 0.256 54.280 54.000 0.040 0.000 0.878 273 D CB 1.241 42.059 40.800 0.031 0.000 1.198 273 D HN 0.464 nan 8.370 nan 0.000 0.446 274 A N 2.777 125.609 122.820 0.021 0.000 2.313 274 A HA 0.447 4.767 4.320 -0.001 0.000 0.261 274 A C -2.209 175.388 177.584 0.022 0.000 1.090 274 A CA -1.121 50.927 52.037 0.018 0.000 0.807 274 A CB -0.164 18.836 19.000 -0.000 0.000 1.055 274 A HN 0.343 nan 8.150 nan 0.000 0.492 275 P HA 0.179 nan 4.420 nan 0.000 0.263 275 P C 0.357 177.667 177.300 0.016 0.000 1.195 275 P CA 0.643 63.759 63.100 0.027 0.000 0.762 275 P CB 0.444 32.162 31.700 0.030 0.000 0.799 276 G N 2.507 111.316 108.800 0.016 0.000 2.527 276 G HA2 0.333 4.292 3.960 -0.001 0.000 0.248 276 G HA3 0.333 4.292 3.960 -0.001 0.000 0.248 276 G C 1.217 176.126 174.900 0.015 0.000 1.231 276 G CA -0.087 45.020 45.100 0.011 0.000 0.838 276 G HN 0.532 nan 8.290 nan 0.000 0.570 277 G N 0.071 108.875 108.800 0.007 0.000 2.425 277 G HA2 0.139 4.098 3.960 -0.001 0.000 0.213 277 G HA3 0.139 4.098 3.960 -0.001 0.000 0.213 277 G C 1.251 176.168 174.900 0.028 0.000 1.201 277 G CA 1.268 46.375 45.100 0.012 0.000 0.799 277 G HN 1.214 nan 8.290 nan 0.000 0.534 278 V N -0.536 119.389 119.914 0.018 0.000 4.056 278 V HA 0.174 4.293 4.120 -0.001 0.000 0.293 278 V C 0.548 176.735 176.094 0.154 0.000 1.051 278 V CA -0.196 62.147 62.300 0.071 0.000 1.099 278 V CB 0.121 31.913 31.823 -0.051 0.000 1.176 278 V HN 0.456 nan 8.190 nan 0.000 0.469 279 E N -0.636 119.733 120.200 0.282 0.000 2.349 279 E HA 0.286 4.635 4.350 -0.001 0.000 0.265 279 E C -0.165 176.559 176.600 0.207 0.000 1.064 279 E CA -0.626 55.891 56.400 0.194 0.000 0.886 279 E CB 0.960 30.731 29.700 0.120 0.000 1.036 279 E HN 0.684 nan 8.360 nan 0.000 0.413 280 L N 4.287 125.571 121.223 0.101 0.000 2.919 280 L HA 0.090 4.429 4.340 -0.001 0.000 0.242 280 L C 0.425 177.327 176.870 0.054 0.000 1.366 280 L CA -0.401 54.485 54.840 0.077 0.000 1.212 280 L CB -0.844 41.228 42.059 0.022 0.000 1.604 280 L HN 0.429 nan 8.230 nan 0.000 0.433 281 S N -2.927 112.787 115.700 0.024 0.000 2.600 281 S HA 0.086 4.555 4.470 -0.001 0.000 0.265 281 S C 0.811 175.457 174.600 0.077 0.000 1.325 281 S CA -0.771 57.415 58.200 -0.024 0.000 1.002 281 S CB 1.403 64.480 63.200 -0.205 0.000 0.921 281 S HN 0.243 nan 8.310 nan 0.000 0.554 282 D N 1.330 121.788 120.400 0.096 0.000 2.123 282 D HA -0.054 4.585 4.640 -0.001 0.000 0.196 282 D C 1.961 178.443 176.300 0.302 0.000 0.992 282 D CA 1.795 55.933 54.000 0.230 0.000 0.833 282 D CB -0.838 40.022 40.800 0.100 0.000 0.954 282 D HN 0.703 nan 8.370 nan 0.000 0.455 283 T N -0.560 114.105 114.554 0.185 0.000 2.708 283 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 283 T C 1.669 176.618 174.700 0.416 0.000 1.037 283 T CA 1.125 63.408 62.100 0.306 0.000 1.146 283 T CB -0.400 68.563 68.868 0.159 0.000 0.865 283 T HN 0.431 nan 8.240 nan 0.000 0.435 284 H N 0.467 119.643 119.070 0.176 0.000 2.389 284 H HA 0.090 4.645 4.556 -0.001 0.000 0.299 284 H C 2.704 178.083 175.328 0.084 0.000 1.081 284 H CA 0.610 56.733 56.048 0.125 0.000 1.345 284 H CB 0.172 29.989 29.762 0.092 0.000 1.393 284 H HN 0.196 nan 8.280 nan 0.000 0.520 285 R N 0.535 121.170 120.500 0.226 0.000 2.092 285 R HA -0.060 4.279 4.340 -0.001 0.000 0.231 285 R C 2.548 178.884 176.300 0.060 0.000 1.119 285 R CA 0.874 57.039 56.100 0.108 0.000 0.970 285 R CB -0.127 30.227 30.300 0.090 0.000 0.864 285 R HN 0.230 nan 8.270 nan 0.000 0.440 286 A N 1.394 124.313 122.820 0.165 0.000 1.898 286 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 286 A C 2.200 179.695 177.584 -0.149 0.000 1.181 286 A CA 0.930 53.009 52.037 0.069 0.000 0.620 286 A CB -0.472 18.742 19.000 0.357 0.000 0.819 286 A HN 0.145 nan 8.150 nan 0.000 0.442 287 L N -0.861 120.310 121.223 -0.087 0.000 2.012 287 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 287 L C 2.911 179.512 176.870 -0.449 0.000 1.073 287 L CA 2.017 56.675 54.840 -0.303 0.000 0.748 287 L CB -0.619 41.402 42.059 -0.062 0.000 0.891 287 L HN 0.565 nan 8.230 nan 0.000 0.431 288 Q N -0.305 119.378 119.800 -0.195 0.000 2.181 288 Q HA -0.224 4.115 4.340 -0.001 0.000 0.205 288 Q C 2.279 178.185 176.000 -0.156 0.000 0.980 288 Q CA 1.275 56.993 55.803 -0.143 0.000 0.862 288 Q CB 0.142 28.845 28.738 -0.058 0.000 0.905 288 Q HN 0.425 nan 8.270 nan 0.000 0.429 289 L N 0.092 121.210 121.223 -0.175 0.000 2.095 289 L HA -0.098 4.241 4.340 -0.001 0.000 0.204 289 L C 2.243 179.027 176.870 -0.143 0.000 1.080 289 L CA 1.068 55.811 54.840 -0.161 0.000 0.759 289 L CB -0.924 41.019 42.059 -0.193 0.000 0.914 289 L HN 0.372 nan 8.230 nan 0.000 0.439 290 L N -0.451 120.633 121.223 -0.231 0.000 1.976 290 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 290 L C 2.159 179.009 176.870 -0.032 0.000 1.071 290 L CA 1.808 56.545 54.840 -0.172 0.000 0.746 290 L CB -0.510 41.377 42.059 -0.287 0.000 0.890 290 L HN 0.517 nan 8.230 nan 0.000 0.432 291 H N -3.229 115.858 119.070 0.029 0.000 3.058 291 H HA 0.373 4.929 4.556 -0.001 0.000 0.266 291 H C 1.207 176.591 175.328 0.093 0.000 1.135 291 H CA 0.081 56.170 56.048 0.069 0.000 1.174 291 H CB 0.245 30.020 29.762 0.020 0.000 1.581 291 H HN 0.199 nan 8.280 nan 0.000 0.553 292 G N 0.296 109.136 108.800 0.066 0.000 2.184 292 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.264 292 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.264 292 G C 1.422 176.422 174.900 0.167 0.000 0.975 292 G CA 0.825 45.986 45.100 0.101 0.000 0.642 292 G HN 1.579 nan 8.290 nan 0.000 0.536 293 G N -1.507 107.547 108.800 0.423 0.000 2.157 293 G HA2 0.442 4.401 3.960 -0.001 0.000 0.248 293 G HA3 0.442 4.401 3.960 -0.001 0.000 0.248 293 G C 1.464 176.456 174.900 0.153 0.000 0.979 293 G CA 0.626 45.912 45.100 0.310 0.000 0.650 293 G HN 2.977 nan 8.290 nan 0.000 0.529 294 G N -2.014 106.875 108.800 0.149 0.000 2.661 294 G HA2 0.142 4.101 3.960 -0.001 0.000 0.685 294 G HA3 0.142 4.101 3.960 -0.001 0.000 0.685 294 G C 0.140 175.108 174.900 0.115 0.000 1.298 294 G CA 0.379 45.528 45.100 0.082 0.000 0.855 294 G HN 1.555 nan 8.290 nan 0.000 0.560 295 Y N 0.930 121.235 120.300 0.008 0.000 2.483 295 Y HA 0.050 4.599 4.550 -0.002 0.000 0.291 295 Y C 2.825 178.730 175.900 0.009 0.000 1.143 295 Y CA 2.449 60.554 58.100 0.007 0.000 1.289 295 Y CB -0.127 38.330 38.460 -0.007 0.000 0.983 295 Y HN 1.010 nan 8.280 nan 0.000 0.556 296 S N -1.727 113.874 115.700 -0.165 0.000 2.593 296 S HA 0.124 4.593 4.470 -0.001 0.000 0.217 296 S C 1.360 175.869 174.600 -0.151 0.000 0.966 296 S CA -0.164 57.900 58.200 -0.225 0.000 0.914 296 S CB 0.123 63.264 63.200 -0.098 0.000 0.776 296 S HN 0.195 nan 8.310 nan 0.000 0.523 297 K N 1.567 121.912 120.400 -0.092 0.000 2.557 297 K HA 0.376 4.696 4.320 -0.001 0.000 0.246 297 K C 0.424 177.002 176.600 -0.037 0.000 1.206 297 K CA 0.247 56.507 56.287 -0.045 0.000 0.820 297 K CB -0.370 32.132 32.500 0.004 0.000 1.588 297 K HN 0.231 nan 8.250 nan 0.000 0.409 298 N N -0.159 118.544 118.700 0.006 0.000 2.142 298 N HA 0.086 4.826 4.740 -0.001 0.000 0.233 298 N C 1.101 176.648 175.510 0.062 0.000 1.335 298 N CA 0.326 53.387 53.050 0.019 0.000 0.837 298 N CB 1.337 39.836 38.487 0.020 0.000 1.238 298 N HN 0.286 nan 8.380 nan 0.000 0.501 299 G N 0.725 109.582 108.800 0.095 0.000 2.462 299 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.220 299 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.220 299 G C 1.306 176.315 174.900 0.181 0.000 1.121 299 G CA 1.184 46.381 45.100 0.162 0.000 0.758 299 G HN 0.329 nan 8.290 nan 0.000 0.559 300 A N 0.027 122.952 122.820 0.175 0.000 2.169 300 A HA 0.236 4.555 4.320 -0.001 0.000 0.210 300 A C 1.454 179.114 177.584 0.127 0.000 1.168 300 A CA 0.082 52.230 52.037 0.185 0.000 0.813 300 A CB -0.059 19.124 19.000 0.304 0.000 0.861 300 A HN 0.256 nan 8.150 nan 0.000 0.481 301 N N 1.618 120.362 118.700 0.074 0.000 3.210 301 N HA 0.078 4.818 4.740 -0.001 0.000 0.314 301 N C -0.234 175.339 175.510 0.105 0.000 1.291 301 N CA 0.265 53.337 53.050 0.038 0.000 1.202 301 N CB -0.340 38.158 38.487 0.018 0.000 1.475 301 N HN 0.311 nan 8.380 nan 0.000 0.554 302 R N -0.395 120.225 120.500 0.200 0.000 2.747 302 R HA 0.327 4.667 4.340 -0.001 0.000 0.272 302 R C -1.455 174.989 176.300 0.240 0.000 1.032 302 R CA -0.661 55.491 56.100 0.087 0.000 0.896 302 R CB 1.067 31.159 30.300 -0.347 0.000 1.253 302 R HN 0.236 nan 8.270 nan 0.000 0.461 303 W N 2.023 123.199 121.300 -0.207 0.000 2.113 303 W HA 0.193 4.852 4.660 -0.001 0.000 0.290 303 W C -0.685 175.689 176.519 -0.240 0.000 1.033 303 W CA -0.581 56.645 57.345 -0.197 0.000 1.156 303 W CB 0.193 29.536 29.460 -0.194 0.000 1.109 303 W HN 0.706 nan 8.180 nan 0.000 0.290 304 Y N 0.976 121.169 120.300 -0.178 0.000 2.365 304 Y HA -0.258 4.291 4.550 -0.001 0.000 0.287 304 Y C 2.020 177.830 175.900 -0.150 0.000 1.162 304 Y CA 1.891 59.902 58.100 -0.148 0.000 1.260 304 Y CB -0.103 38.238 38.460 -0.198 0.000 0.976 304 Y HN 0.109 nan 8.280 nan 0.000 0.548 305 D N 0.162 120.519 120.400 -0.072 0.000 2.178 305 D HA -0.114 4.525 4.640 -0.001 0.000 0.201 305 D C 1.091 177.171 176.300 -0.367 0.000 0.980 305 D CA 1.042 54.883 54.000 -0.264 0.000 0.842 305 D CB -0.220 40.293 40.800 -0.478 0.000 0.948 305 D HN 0.059 nan 8.370 nan 0.000 0.472 306 K N 0.515 120.851 120.400 -0.106 0.000 2.355 306 K HA 0.104 4.423 4.320 -0.001 0.000 0.270 306 K C 1.154 177.748 176.600 -0.010 0.000 1.003 306 K CA 0.081 56.366 56.287 -0.005 0.000 0.957 306 K CB 0.787 33.376 32.500 0.149 0.000 0.939 306 K HN -0.279 nan 8.250 nan 0.000 0.482 307 S N 2.031 117.752 115.700 0.034 0.000 2.354 307 S HA -0.036 4.433 4.470 -0.001 0.000 0.219 307 S C 0.355 174.978 174.600 0.039 0.000 1.035 307 S CA 0.985 59.215 58.200 0.050 0.000 1.037 307 S CB -0.202 63.104 63.200 0.178 0.000 0.956 307 S HN 0.484 nan 8.310 nan 0.000 0.428 308 L N 1.312 122.541 121.223 0.010 0.000 2.341 308 L HA 0.483 4.823 4.340 -0.001 0.000 0.278 308 L C -0.566 176.215 176.870 -0.149 0.000 1.005 308 L CA -0.313 54.432 54.840 -0.159 0.000 0.818 308 L CB 1.598 43.492 42.059 -0.275 0.000 1.259 308 L HN 0.130 nan 8.230 nan 0.000 0.418 309 Q N 3.365 123.009 119.800 -0.260 0.000 2.401 309 Q HA 0.418 4.758 4.340 -0.001 0.000 0.260 309 Q C -1.365 174.509 176.000 -0.209 0.000 1.034 309 Q CA -0.418 55.308 55.803 -0.129 0.000 0.737 309 Q CB 1.730 30.398 28.738 -0.117 0.000 1.227 309 Q HN 0.400 nan 8.270 nan 0.000 0.488 310 F N 1.517 121.514 119.950 0.079 0.000 2.438 310 F HA 0.216 4.742 4.527 -0.001 0.000 0.356 310 F C 0.326 176.173 175.800 0.077 0.000 1.099 310 F CA -0.561 57.495 58.000 0.093 0.000 1.185 310 F CB 0.821 39.924 39.000 0.172 0.000 1.115 310 F HN 0.138 nan 8.300 nan 0.000 0.526 311 V N 4.926 124.931 119.914 0.152 0.000 2.394 311 V HA 0.400 4.519 4.120 -0.001 0.000 0.282 311 V C -0.329 175.866 176.094 0.169 0.000 1.031 311 V CA -0.686 61.674 62.300 0.101 0.000 0.881 311 V CB 1.556 33.365 31.823 -0.023 0.000 0.982 311 V HN 0.467 nan 8.190 nan 0.000 0.451 312 V N 4.644 124.673 119.914 0.192 0.000 2.380 312 V HA 0.526 4.645 4.120 -0.001 0.000 0.272 312 V C 0.696 176.896 176.094 0.176 0.000 1.011 312 V CA -0.408 62.035 62.300 0.239 0.000 0.826 312 V CB 1.266 33.286 31.823 0.328 0.000 1.040 312 V HN 0.936 nan 8.190 nan 0.000 0.441 313 G N 2.036 110.921 108.800 0.142 0.000 2.507 313 G HA2 0.376 4.335 3.960 -0.001 0.000 0.271 313 G HA3 0.376 4.335 3.960 -0.001 0.000 0.271 313 G C 0.690 175.705 174.900 0.192 0.000 1.189 313 G CA -0.374 44.796 45.100 0.116 0.000 0.859 313 G HN 0.661 nan 8.290 nan 0.000 0.542 314 R N 0.337 120.920 120.500 0.139 0.000 2.105 314 R HA -0.144 4.195 4.340 -0.001 0.000 0.239 314 R C 1.958 178.388 176.300 0.216 0.000 1.135 314 R CA 2.422 58.621 56.100 0.165 0.000 0.967 314 R CB -0.282 30.074 30.300 0.092 0.000 0.861 314 R HN 0.660 nan 8.270 nan 0.000 0.442 315 D N -2.357 118.110 120.400 0.112 0.000 2.347 315 D HA 0.107 4.747 4.640 -0.001 0.000 0.213 315 D C 1.112 177.349 176.300 -0.104 0.000 0.985 315 D CA 0.926 54.950 54.000 0.040 0.000 0.879 315 D CB 0.114 40.922 40.800 0.014 0.000 0.919 315 D HN 0.399 nan 8.370 nan 0.000 0.526 316 G N -1.154 107.540 108.800 -0.176 0.000 2.229 316 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.189 316 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.189 316 G C 0.257 174.923 174.900 -0.391 0.000 1.000 316 G CA -0.014 44.718 45.100 -0.612 0.000 0.663 316 G HN 0.356 nan 8.290 nan 0.000 0.493 317 T N 1.540 115.985 114.554 -0.181 0.000 2.769 317 T HA 0.486 4.836 4.350 -0.001 0.000 0.293 317 T C 0.160 174.794 174.700 -0.110 0.000 0.931 317 T CA 0.600 62.623 62.100 -0.128 0.000 1.139 317 T CB 0.730 69.559 68.868 -0.066 0.000 0.881 317 T HN 0.477 nan 8.240 nan 0.000 0.532 318 C N 2.643 121.859 119.300 -0.140 0.000 3.080 318 C HA 1.028 5.487 4.460 -0.001 0.000 0.307 318 C C 0.949 175.684 174.990 -0.425 0.000 1.311 318 C CA -0.396 58.551 59.018 -0.118 0.000 1.533 318 C CB 1.568 29.348 27.740 0.066 0.000 1.970 318 C HN 1.138 nan 8.230 nan 0.000 0.467 319 G N -0.535 107.813 108.800 -0.753 0.000 2.399 319 G HA2 0.486 4.445 3.960 -0.001 0.000 0.256 319 G HA3 0.486 4.445 3.960 -0.001 0.000 0.256 319 G C -1.900 172.483 174.900 -0.861 0.000 1.236 319 G CA 0.422 44.621 45.100 -1.503 0.000 0.914 319 G HN 1.572 nan 8.290 nan 0.000 0.482 320 V N 0.378 119.938 119.914 -0.590 0.000 2.697 320 V HA 0.538 4.657 4.120 -0.001 0.000 0.296 320 V C -0.689 175.215 176.094 -0.317 0.000 1.140 320 V CA -0.555 61.486 62.300 -0.432 0.000 0.921 320 V CB 1.294 32.797 31.823 -0.532 0.000 1.036 320 V HN 1.042 nan 8.190 nan 0.000 0.438 321 V N 5.950 125.712 119.914 -0.255 0.000 2.614 321 V HA 0.413 4.533 4.120 -0.001 0.000 0.291 321 V C 0.296 176.301 176.094 -0.148 0.000 1.049 321 V CA -0.085 62.123 62.300 -0.154 0.000 1.038 321 V CB 1.043 32.802 31.823 -0.107 0.000 0.980 321 V HN 0.983 nan 8.190 nan 0.000 0.481 322 C N 3.749 122.993 119.300 -0.094 0.000 2.498 322 C HA 0.437 4.897 4.460 -0.001 0.000 0.316 322 C C 0.075 174.991 174.990 -0.124 0.000 1.209 322 C CA -0.932 58.038 59.018 -0.080 0.000 1.518 322 C CB 1.210 28.939 27.740 -0.019 0.000 2.147 322 C HN 0.832 nan 8.230 nan 0.000 0.483 323 E N 1.620 121.723 120.200 -0.162 0.000 2.129 323 E HA 0.053 4.402 4.350 -0.001 0.000 0.283 323 E C 0.848 177.174 176.600 -0.457 0.000 1.080 323 E CA 0.251 56.525 56.400 -0.209 0.000 0.867 323 E CB 0.218 29.821 29.700 -0.162 0.000 1.056 323 E HN 0.758 nan 8.360 nan 0.000 0.404 324 H N 3.384 122.165 119.070 -0.482 0.000 2.352 324 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 324 H C 1.899 176.602 175.328 -1.041 0.000 1.097 324 H CA 2.080 57.687 56.048 -0.734 0.000 1.311 324 H CB 0.126 29.531 29.762 -0.594 0.000 1.377 324 H HN 0.564 nan 8.280 nan 0.000 0.504 325 S N 0.423 115.641 115.700 -0.803 0.000 2.389 325 S HA -0.131 4.338 4.470 -0.001 0.000 0.231 325 S C -0.527 173.837 174.600 -0.394 0.000 1.052 325 S CA 1.594 59.384 58.200 -0.684 0.000 1.053 325 S CB -1.397 61.621 63.200 -0.304 0.000 0.886 325 S HN 0.443 nan 8.310 nan 0.000 0.456 326 P HA 0.244 nan 4.420 nan 0.000 0.231 326 P C 0.149 177.381 177.300 -0.113 0.000 1.168 326 P CA 0.516 63.485 63.100 -0.219 0.000 0.779 326 P CB -0.285 31.330 31.700 -0.141 0.000 0.844 327 F N -2.841 117.088 119.950 -0.034 0.000 2.770 327 F HA 0.577 5.103 4.527 -0.001 0.000 0.313 327 F C -1.222 174.571 175.800 -0.012 0.000 1.154 327 F CA -1.632 56.346 58.000 -0.036 0.000 0.923 327 F CB 0.098 39.027 39.000 -0.117 0.000 1.301 327 F HN -0.398 nan 8.300 nan 0.000 0.449 328 D N 0.070 120.632 120.400 0.271 0.000 2.384 328 D HA 0.367 5.006 4.640 -0.001 0.000 0.250 328 D C 1.102 177.480 176.300 0.130 0.000 1.029 328 D CA -0.105 54.016 54.000 0.201 0.000 0.990 328 D CB 1.762 42.690 40.800 0.214 0.000 1.175 328 D HN 0.910 nan 8.370 nan 0.000 0.532 329 G N 0.543 109.372 108.800 0.049 0.000 2.505 329 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.220 329 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.220 329 G C 1.451 176.359 174.900 0.013 0.000 1.145 329 G CA 0.574 45.689 45.100 0.024 0.000 0.761 329 G HN 0.419 nan 8.290 nan 0.000 0.571 330 I N 0.786 121.365 120.570 0.014 0.000 2.127 330 I HA -0.145 4.024 4.170 -0.001 0.000 0.241 330 I C 3.002 179.079 176.117 -0.067 0.000 1.075 330 I CA 0.829 62.124 61.300 -0.008 0.000 1.334 330 I CB -1.370 36.631 38.000 0.002 0.000 1.040 330 I HN 0.066 nan 8.210 nan 0.000 0.405 331 V N 0.938 120.765 119.914 -0.145 0.000 2.295 331 V HA -0.261 3.858 4.120 -0.001 0.000 0.246 331 V C 2.609 178.507 176.094 -0.326 0.000 1.049 331 V CA 1.614 63.694 62.300 -0.367 0.000 1.024 331 V CB -0.778 30.720 31.823 -0.541 0.000 0.648 331 V HN 0.348 nan 8.190 nan 0.000 0.447 332 L N 0.154 121.220 121.223 -0.261 0.000 2.013 332 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 332 L C 2.333 179.122 176.870 -0.134 0.000 1.073 332 L CA 2.019 56.698 54.840 -0.267 0.000 0.753 332 L CB -0.616 41.370 42.059 -0.122 0.000 0.890 332 L HN 0.123 nan 8.230 nan 0.000 0.432 333 V N -0.093 119.787 119.914 -0.057 0.000 2.515 333 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 333 V C 2.650 178.744 176.094 -0.000 0.000 1.058 333 V CA 1.672 63.970 62.300 -0.003 0.000 1.064 333 V CB -0.637 31.202 31.823 0.026 0.000 0.675 333 V HN 0.578 nan 8.190 nan 0.000 0.461 334 Q N -1.070 118.734 119.800 0.007 0.000 2.119 334 Q HA -0.203 4.136 4.340 -0.001 0.000 0.201 334 Q C 2.472 178.511 176.000 0.064 0.000 0.972 334 Q CA 1.923 57.773 55.803 0.078 0.000 0.847 334 Q CB -1.167 27.671 28.738 0.166 0.000 0.903 334 Q HN 0.735 nan 8.270 nan 0.000 0.433 335 C N 0.892 120.164 119.300 -0.046 0.000 2.453 335 C HA -0.099 4.360 4.460 -0.001 0.000 0.277 335 C C 2.809 177.604 174.990 -0.325 0.000 1.262 335 C CA 1.444 60.244 59.018 -0.364 0.000 1.718 335 C CB -0.884 26.624 27.740 -0.386 0.000 2.031 335 C HN 0.510 nan 8.230 nan 0.000 0.480 336 T N 0.619 115.091 114.554 -0.136 0.000 2.652 336 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 336 T C 1.634 176.265 174.700 -0.116 0.000 1.039 336 T CA 2.144 64.210 62.100 -0.056 0.000 1.153 336 T CB -0.432 68.486 68.868 0.083 0.000 0.863 336 T HN 0.688 nan 8.240 nan 0.000 0.428 337 E N -0.231 119.937 120.200 -0.054 0.000 2.153 337 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 337 E C 2.180 178.772 176.600 -0.014 0.000 0.988 337 E CA 0.802 57.177 56.400 -0.042 0.000 0.811 337 E CB -0.133 29.569 29.700 0.003 0.000 0.746 337 E HN 0.475 nan 8.360 nan 0.000 0.466 338 H N 1.130 120.137 119.070 -0.105 0.000 2.357 338 H HA -0.046 4.509 4.556 -0.001 0.000 0.301 338 H C 2.064 177.328 175.328 -0.107 0.000 1.082 338 H CA 1.098 57.109 56.048 -0.062 0.000 1.342 338 H CB -0.187 29.570 29.762 -0.009 0.000 1.389 338 H HN 0.137 nan 8.280 nan 0.000 0.511 339 L N 0.226 121.454 121.223 0.009 0.000 1.971 339 L HA -0.240 4.099 4.340 -0.001 0.000 0.215 339 L C 2.934 179.748 176.870 -0.093 0.000 1.072 339 L CA 1.418 56.195 54.840 -0.106 0.000 0.758 339 L CB -0.594 41.314 42.059 -0.252 0.000 0.889 339 L HN 0.239 nan 8.230 nan 0.000 0.433 340 L N -0.394 120.724 121.223 -0.175 0.000 2.131 340 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 340 L C 2.650 179.473 176.870 -0.079 0.000 1.092 340 L CA 1.159 55.894 54.840 -0.175 0.000 0.759 340 L CB -0.506 41.399 42.059 -0.258 0.000 0.903 340 L HN 0.290 nan 8.230 nan 0.000 0.435 341 K N -0.600 119.766 120.400 -0.057 0.000 2.097 341 K HA -0.234 4.085 4.320 -0.001 0.000 0.205 341 K C 2.335 178.911 176.600 -0.040 0.000 1.050 341 K CA 1.028 57.278 56.287 -0.061 0.000 0.938 341 K CB -0.165 32.274 32.500 -0.101 0.000 0.718 341 K HN 0.347 nan 8.250 nan 0.000 0.442 342 H N 0.745 119.752 119.070 -0.106 0.000 2.387 342 H HA -0.061 4.494 4.556 -0.002 0.000 0.299 342 H C 0.629 175.905 175.328 -0.087 0.000 1.099 342 H CA 1.119 57.122 56.048 -0.074 0.000 1.315 342 H CB 0.000 29.766 29.762 0.007 0.000 1.380 342 H HN 0.140 nan 8.280 nan 0.000 0.513 360 P HA 0.359 nan 4.420 nan 0.000 0.270 360 P C -0.523 176.774 177.300 -0.006 0.000 1.221 360 P CA -0.048 63.049 63.100 -0.006 0.000 0.788 360 P CB 0.598 32.294 31.700 -0.006 0.000 0.904 361 A N 2.549 125.367 122.820 -0.003 0.000 2.316 361 A HA 0.516 4.835 4.320 -0.001 0.000 0.284 361 A C -2.156 175.438 177.584 0.017 0.000 1.115 361 A CA -1.304 50.733 52.037 -0.001 0.000 0.812 361 A CB -0.915 18.087 19.000 0.003 0.000 1.064 361 A HN 0.408 nan 8.150 nan 0.000 0.489 362 P HA 0.238 nan 4.420 nan 0.000 0.268 362 P C -0.427 176.956 177.300 0.139 0.000 1.205 362 P CA 0.099 63.241 63.100 0.071 0.000 0.771 362 P CB 0.449 32.178 31.700 0.047 0.000 0.858 363 R N 1.969 122.542 120.500 0.121 0.000 2.410 363 R HA 0.364 4.703 4.340 -0.001 0.000 0.288 363 R C 0.558 176.929 176.300 0.118 0.000 1.051 363 R CA -0.578 55.574 56.100 0.087 0.000 1.021 363 R CB 0.883 31.178 30.300 -0.008 0.000 1.032 363 R HN 0.416 nan 8.270 nan 0.000 0.481 364 R N 3.792 124.291 120.500 -0.003 0.000 2.294 364 R HA 0.235 4.574 4.340 -0.001 0.000 0.319 364 R C -0.611 175.530 176.300 -0.265 0.000 0.984 364 R CA -0.539 55.391 56.100 -0.283 0.000 0.861 364 R CB 0.673 30.776 30.300 -0.329 0.000 1.104 364 R HN 0.526 nan 8.270 nan 0.000 0.451 365 L N 5.129 126.166 121.223 -0.309 0.000 2.453 365 L HA 0.198 4.538 4.340 -0.001 0.000 0.272 365 L C 0.803 177.336 176.870 -0.562 0.000 1.182 365 L CA 0.267 54.851 54.840 -0.427 0.000 0.858 365 L CB 0.467 42.255 42.059 -0.453 0.000 1.120 365 L HN 0.540 nan 8.230 nan 0.000 0.474 366 R N 2.366 122.513 120.500 -0.589 0.000 2.532 366 R HA 0.485 4.825 4.340 -0.001 0.000 0.272 366 R C -1.460 174.447 176.300 -0.656 0.000 1.032 366 R CA -0.392 55.446 56.100 -0.435 0.000 1.089 366 R CB 1.185 31.344 30.300 -0.234 0.000 1.098 366 R HN 0.481 nan 8.270 nan 0.000 0.526 367 W N 0.564 121.888 121.300 0.039 0.000 3.274 367 W HA 0.355 5.014 4.660 -0.000 0.000 0.327 367 W C -0.552 176.000 176.519 0.056 0.000 1.172 367 W CA -0.791 56.594 57.345 0.067 0.000 1.217 367 W CB 1.678 31.203 29.460 0.107 0.000 1.376 367 W HN 0.153 nan 8.180 nan 0.000 0.507 368 K N 3.105 123.679 120.400 0.291 0.000 2.419 368 K HA 0.458 4.777 4.320 -0.001 0.000 0.244 368 K C -0.610 176.096 176.600 0.178 0.000 1.045 368 K CA -0.512 55.883 56.287 0.180 0.000 1.004 368 K CB 0.701 33.271 32.500 0.117 0.000 1.376 368 K HN 0.384 nan 8.250 nan 0.000 0.460 369 C N 1.514 120.912 119.300 0.163 0.000 2.595 369 C HA 0.417 4.876 4.460 -0.001 0.000 0.384 369 C C 1.072 176.120 174.990 0.095 0.000 1.289 369 C CA -0.456 58.638 59.018 0.127 0.000 2.372 369 C CB 0.407 28.211 27.740 0.106 0.000 2.593 369 C HN 0.871 nan 8.230 nan 0.000 0.639 370 S N 0.396 116.147 115.700 0.086 0.000 2.697 370 S HA 0.534 5.003 4.470 -0.001 0.000 0.289 370 S C -2.577 172.060 174.600 0.062 0.000 1.149 370 S CA -0.975 57.267 58.200 0.070 0.000 0.850 370 S CB 1.193 64.435 63.200 0.070 0.000 1.151 370 S HN 0.393 nan 8.310 nan 0.000 0.491 371 P HA -0.020 nan 4.420 nan 0.000 0.221 371 P C 1.027 178.349 177.300 0.037 0.000 1.145 371 P CA 1.077 64.197 63.100 0.034 0.000 0.795 371 P CB 0.092 31.805 31.700 0.023 0.000 0.775 372 E N -0.512 119.727 120.200 0.066 0.000 2.006 372 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 372 E C 1.939 178.652 176.600 0.189 0.000 0.993 372 E CA 0.978 57.442 56.400 0.107 0.000 0.808 372 E CB -0.519 29.272 29.700 0.152 0.000 0.764 372 E HN 0.091 nan 8.360 nan 0.000 0.449 373 I N 1.424 122.113 120.570 0.198 0.000 2.236 373 I HA -0.295 3.874 4.170 -0.001 0.000 0.249 373 I C 2.532 178.721 176.117 0.120 0.000 1.102 373 I CA 1.443 62.857 61.300 0.190 0.000 1.365 373 I CB -1.192 36.875 38.000 0.111 0.000 1.051 373 I HN 0.196 nan 8.210 nan 0.000 0.420 374 Q N 1.123 120.962 119.800 0.064 0.000 2.135 374 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 374 Q C 2.222 178.215 176.000 -0.012 0.000 0.981 374 Q CA 2.109 57.923 55.803 0.018 0.000 0.856 374 Q CB -0.750 27.996 28.738 0.014 0.000 0.902 374 Q HN 0.511 nan 8.270 nan 0.000 0.425 375 G N -0.744 108.036 108.800 -0.033 0.000 2.404 375 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.215 375 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.215 375 G C 1.258 176.078 174.900 -0.133 0.000 1.174 375 G CA 0.762 45.795 45.100 -0.112 0.000 0.780 375 G HN 0.427 nan 8.290 nan 0.000 0.537 376 H N 0.461 119.518 119.070 -0.021 0.000 2.352 376 H HA 0.020 4.576 4.556 -0.001 0.000 0.299 376 H C 2.752 178.045 175.328 -0.058 0.000 1.097 376 H CA 1.121 57.157 56.048 -0.020 0.000 1.311 376 H CB -0.250 29.519 29.762 0.013 0.000 1.377 376 H HN 0.246 nan 8.280 nan 0.000 0.504 377 L N 0.202 121.449 121.223 0.041 0.000 2.083 377 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 377 L C 2.899 179.689 176.870 -0.133 0.000 1.083 377 L CA 0.879 55.671 54.840 -0.080 0.000 0.752 377 L CB -0.429 41.565 42.059 -0.109 0.000 0.899 377 L HN 0.219 nan 8.230 nan 0.000 0.433 378 A N -0.862 121.898 122.820 -0.100 0.000 1.873 378 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 378 A C 2.522 180.051 177.584 -0.092 0.000 1.186 378 A CA 2.044 54.017 52.037 -0.107 0.000 0.616 378 A CB -0.672 18.280 19.000 -0.081 0.000 0.823 378 A HN 0.328 nan 8.150 nan 0.000 0.442 379 S N 0.142 115.799 115.700 -0.071 0.000 2.353 379 S HA -0.145 4.324 4.470 -0.001 0.000 0.222 379 S C 2.348 176.912 174.600 -0.060 0.000 1.035 379 S CA 1.614 59.780 58.200 -0.056 0.000 1.025 379 S CB -0.375 62.804 63.200 -0.035 0.000 0.902 379 S HN 0.652 nan 8.310 nan 0.000 0.440 380 S N 1.677 117.341 115.700 -0.061 0.000 2.374 380 S HA -0.158 4.311 4.470 -0.001 0.000 0.227 380 S C 2.221 176.757 174.600 -0.106 0.000 1.037 380 S CA 1.105 59.252 58.200 -0.088 0.000 1.024 380 S CB -0.630 62.502 63.200 -0.114 0.000 0.861 380 S HN 0.619 nan 8.310 nan 0.000 0.456 381 A N 1.271 124.008 122.820 -0.139 0.000 1.883 381 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 381 A C 2.084 179.629 177.584 -0.064 0.000 1.186 381 A CA 1.852 53.806 52.037 -0.138 0.000 0.624 381 A CB -0.623 18.240 19.000 -0.228 0.000 0.822 381 A HN 0.607 nan 8.150 nan 0.000 0.444 382 E N -0.583 119.578 120.200 -0.064 0.000 2.152 382 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 382 E C 1.702 178.270 176.600 -0.054 0.000 0.983 382 E CA 0.903 57.275 56.400 -0.048 0.000 0.818 382 E CB 0.015 29.687 29.700 -0.047 0.000 0.758 382 E HN 0.373 nan 8.360 nan 0.000 0.467 383 K N 0.843 121.205 120.400 -0.063 0.000 2.097 383 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 383 K C 2.124 178.675 176.600 -0.081 0.000 1.050 383 K CA 0.432 56.675 56.287 -0.072 0.000 0.938 383 K CB -0.447 32.009 32.500 -0.074 0.000 0.718 383 K HN 0.270 nan 8.250 nan 0.000 0.442 384 L N 1.333 122.510 121.223 -0.076 0.000 2.291 384 L HA -0.132 4.207 4.340 -0.001 0.000 0.214 384 L C 2.010 178.837 176.870 -0.071 0.000 1.120 384 L CA 1.529 56.324 54.840 -0.075 0.000 0.799 384 L CB -0.229 41.801 42.059 -0.049 0.000 0.925 384 L HN 0.127 nan 8.230 nan 0.000 0.446 385 Q N 0.356 120.125 119.800 -0.052 0.000 2.172 385 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 385 Q C 2.241 178.199 176.000 -0.069 0.000 0.964 385 Q CA 1.440 57.213 55.803 -0.051 0.000 0.855 385 Q CB 0.021 28.746 28.738 -0.022 0.000 0.918 385 Q HN 0.398 nan 8.270 nan 0.000 0.444 386 R N -0.498 119.961 120.500 -0.068 0.000 2.075 386 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 386 R C 2.242 178.497 176.300 -0.076 0.000 1.126 386 R CA 1.447 57.507 56.100 -0.068 0.000 0.963 386 R CB -0.334 29.920 30.300 -0.077 0.000 0.858 386 R HN 0.301 nan 8.270 nan 0.000 0.435 387 I N 0.254 120.767 120.570 -0.096 0.000 2.226 387 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 387 I C 2.175 178.221 176.117 -0.118 0.000 1.100 387 I CA 1.150 62.400 61.300 -0.084 0.000 1.374 387 I CB -0.177 37.771 38.000 -0.086 0.000 1.057 387 I HN 0.010 nan 8.210 nan 0.000 0.413 388 V N 0.832 120.594 119.914 -0.254 0.000 2.427 388 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 388 V C 2.448 178.437 176.094 -0.176 0.000 1.051 388 V CA 1.701 63.697 62.300 -0.506 0.000 1.048 388 V CB -0.482 31.036 31.823 -0.509 0.000 0.666 388 V HN 0.323 nan 8.190 nan 0.000 0.456 389 K N 0.682 121.039 120.400 -0.073 0.000 2.217 389 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 389 K C 1.795 178.471 176.600 0.127 0.000 1.051 389 K CA 1.512 57.808 56.287 0.015 0.000 0.952 389 K CB -0.428 32.066 32.500 -0.010 0.000 0.736 389 K HN 0.517 nan 8.250 nan 0.000 0.453 390 N N -0.267 118.504 118.700 0.117 0.000 2.422 390 N HA -0.046 4.693 4.740 -0.001 0.000 0.181 390 N C -0.562 175.137 175.510 0.315 0.000 1.080 390 N CA -0.160 53.019 53.050 0.216 0.000 0.893 390 N CB 0.186 38.719 38.487 0.078 0.000 0.973 390 N HN 0.054 nan 8.380 nan 0.000 0.456 391 L N 2.061 123.436 121.223 0.253 0.000 2.369 391 L HA 0.174 4.513 4.340 -0.001 0.000 0.279 391 L C -0.835 176.086 176.870 0.085 0.000 1.108 391 L CA 0.144 55.111 54.840 0.211 0.000 0.852 391 L CB 0.771 42.979 42.059 0.248 0.000 1.169 391 L HN -0.069 nan 8.230 nan 0.000 0.452 392 D N 4.939 125.245 120.400 -0.156 0.000 2.473 392 D HA 0.240 4.879 4.640 -0.001 0.000 0.226 392 D C -1.385 174.941 176.300 0.043 0.000 1.089 392 D CA -0.043 53.782 54.000 -0.292 0.000 0.883 392 D CB 0.099 40.472 40.800 -0.711 0.000 1.029 392 D HN 0.334 nan 8.370 nan 0.000 0.517 393 F N 4.145 124.102 119.950 0.012 0.000 2.546 393 F HA 0.673 5.200 4.527 -0.001 0.000 0.320 393 F C -1.303 174.547 175.800 0.084 0.000 1.076 393 F CA -1.053 56.977 58.000 0.050 0.000 0.928 393 F CB 1.242 40.288 39.000 0.078 0.000 1.189 393 F HN 0.293 nan 8.300 nan 0.000 0.465 394 I N 4.964 124.973 120.570 -0.934 0.000 2.787 394 I HA 0.415 4.584 4.170 -0.001 0.000 0.294 394 I C -1.839 173.862 176.117 -0.693 0.000 1.365 394 I CA -0.757 60.202 61.300 -0.568 0.000 1.029 394 I CB 2.120 39.993 38.000 -0.211 0.000 1.313 394 I HN 0.313 nan 8.210 nan 0.000 0.431 395 V N 7.341 127.027 119.914 -0.379 0.000 2.333 395 V HA 0.288 4.407 4.120 -0.001 0.000 0.274 395 V C -0.958 175.090 176.094 -0.077 0.000 1.028 395 V CA -0.418 61.713 62.300 -0.281 0.000 0.851 395 V CB 0.964 32.605 31.823 -0.303 0.000 1.000 395 V HN 0.514 nan 8.190 nan 0.000 0.456 396 Y N 5.279 125.507 120.300 -0.120 0.000 2.335 396 Y HA 0.542 5.092 4.550 -0.001 0.000 0.338 396 Y C -0.080 175.860 175.900 0.066 0.000 0.977 396 Y CA -1.416 56.669 58.100 -0.025 0.000 1.114 396 Y CB 1.428 39.877 38.460 -0.018 0.000 1.182 396 Y HN 0.596 nan 8.280 nan 0.000 0.463 397 K N 7.763 127.846 120.400 -0.529 0.000 2.367 397 K HA 0.289 4.608 4.320 -0.001 0.000 0.263 397 K C -1.779 174.423 176.600 -0.663 0.000 1.000 397 K CA -0.618 55.393 56.287 -0.460 0.000 0.891 397 K CB 0.432 32.789 32.500 -0.239 0.000 1.117 397 K HN 0.612 nan 8.250 nan 0.000 0.443 398 F N 5.141 124.668 119.950 -0.705 0.000 2.424 398 F HA 0.163 4.689 4.527 -0.001 0.000 0.356 398 F C 0.277 175.911 175.800 -0.276 0.000 1.110 398 F CA -0.481 57.234 58.000 -0.476 0.000 1.161 398 F CB 0.875 39.751 39.000 -0.206 0.000 1.115 398 F HN 0.662 nan 8.300 nan 0.000 0.507 399 D N 1.876 121.854 120.400 -0.704 0.000 2.469 399 D HA 0.033 4.672 4.640 -0.001 0.000 0.215 399 D C 0.951 176.875 176.300 -0.626 0.000 1.154 399 D CA 0.104 53.787 54.000 -0.528 0.000 0.832 399 D CB -0.648 39.976 40.800 -0.293 0.000 1.008 399 D HN 0.497 nan 8.370 nan 0.000 0.506 400 N N -0.156 117.863 118.700 -1.135 0.000 2.270 400 N HA -0.023 4.716 4.740 -0.001 0.000 0.181 400 N C -0.403 174.911 175.510 -0.326 0.000 1.016 400 N CA 1.114 53.753 53.050 -0.684 0.000 0.870 400 N CB 0.106 38.205 38.487 -0.648 0.000 0.979 400 N HN 0.453 nan 8.380 nan 0.000 0.431 401 Y N -5.026 115.034 120.300 -0.399 0.000 2.891 401 Y HA 0.607 5.156 4.550 -0.001 0.000 0.361 401 Y C -0.155 175.778 175.900 0.055 0.000 1.255 401 Y CA -0.966 57.066 58.100 -0.113 0.000 1.103 401 Y CB 0.401 38.784 38.460 -0.129 0.000 1.454 401 Y HN -0.127 nan 8.280 nan 0.000 0.449 402 G N 0.559 109.614 108.800 0.426 0.000 3.003 402 G HA2 0.326 4.285 3.960 -0.001 0.000 0.243 402 G HA3 0.326 4.285 3.960 -0.001 0.000 0.243 402 G C -0.449 174.606 174.900 0.259 0.000 1.176 402 G CA -0.647 44.622 45.100 0.282 0.000 0.812 402 G HN 0.620 nan 8.290 nan 0.000 0.584 403 K N -0.320 120.155 120.400 0.125 0.000 2.020 403 K HA -0.109 4.211 4.320 -0.001 0.000 0.212 403 K C 2.676 179.301 176.600 0.042 0.000 1.050 403 K CA 2.317 58.641 56.287 0.062 0.000 0.929 403 K CB -0.636 31.892 32.500 0.047 0.000 0.714 403 K HN 0.362 nan 8.250 nan 0.000 0.443 404 T N 1.316 115.909 114.554 0.065 0.000 2.592 404 T HA -0.252 4.097 4.350 -0.001 0.000 0.267 404 T C 1.519 176.235 174.700 0.027 0.000 1.060 404 T CA 1.961 64.088 62.100 0.045 0.000 1.167 404 T CB -0.538 68.369 68.868 0.066 0.000 0.863 404 T HN 0.247 nan 8.240 nan 0.000 0.431 405 F N 1.530 121.439 119.950 -0.069 0.000 2.095 405 F HA -0.081 4.445 4.527 -0.001 0.000 0.298 405 F C 2.068 177.717 175.800 -0.250 0.000 1.104 405 F CA 1.010 58.902 58.000 -0.181 0.000 1.232 405 F CB -0.577 38.224 39.000 -0.332 0.000 0.987 405 F HN 0.121 nan 8.300 nan 0.000 0.475 406 I N 0.517 120.887 120.570 -0.334 0.000 2.163 406 I HA -0.365 3.804 4.170 -0.001 0.000 0.243 406 I C 2.368 178.271 176.117 -0.355 0.000 1.085 406 I CA 1.764 62.748 61.300 -0.526 0.000 1.347 406 I CB -0.618 37.098 38.000 -0.474 0.000 1.044 406 I HN 0.112 nan 8.210 nan 0.000 0.408 407 K N 0.851 121.125 120.400 -0.209 0.000 2.152 407 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 407 K C 1.877 178.372 176.600 -0.175 0.000 1.048 407 K CA 1.202 57.406 56.287 -0.138 0.000 0.933 407 K CB -0.133 32.321 32.500 -0.076 0.000 0.721 407 K HN 0.306 nan 8.250 nan 0.000 0.447 408 K N 0.495 120.738 120.400 -0.261 0.000 2.504 408 K HA -0.067 4.253 4.320 -0.001 0.000 0.195 408 K C 1.157 177.579 176.600 -0.296 0.000 1.036 408 K CA 0.622 56.755 56.287 -0.257 0.000 0.984 408 K CB 0.273 32.607 32.500 -0.277 0.000 0.788 408 K HN 0.122 nan 8.250 nan 0.000 0.488 409 Q N 0.177 119.774 119.800 -0.337 0.000 2.219 409 Q HA 0.106 4.445 4.340 -0.001 0.000 0.209 409 Q C -0.449 175.477 176.000 -0.124 0.000 0.854 409 Q CA 0.097 55.750 55.803 -0.250 0.000 0.960 409 Q CB 0.755 29.324 28.738 -0.281 0.000 1.116 409 Q HN 0.138 nan 8.270 nan 0.000 0.500 410 K N -0.165 120.170 120.400 -0.107 0.000 3.161 410 K HA -0.147 4.172 4.320 -0.001 0.000 0.270 410 K C -0.834 175.749 176.600 -0.030 0.000 1.115 410 K CA 0.299 56.551 56.287 -0.058 0.000 0.789 410 K CB -2.119 30.353 32.500 -0.047 0.000 1.256 410 K HN 0.249 nan 8.250 nan 0.000 0.492 411 C N -0.179 119.106 119.300 -0.025 0.000 2.707 411 C HA 0.457 4.916 4.460 -0.001 0.000 0.313 411 C C 0.804 175.816 174.990 0.038 0.000 1.209 411 C CA -0.798 58.242 59.018 0.036 0.000 1.635 411 C CB 1.867 29.690 27.740 0.139 0.000 2.206 411 C HN 0.498 nan 8.230 nan 0.000 0.485 412 S N 2.116 117.859 115.700 0.071 0.000 2.481 412 S HA 0.215 4.685 4.470 -0.001 0.000 0.276 412 S C -1.510 173.158 174.600 0.113 0.000 1.247 412 S CA -0.761 57.484 58.200 0.075 0.000 1.053 412 S CB 0.680 63.928 63.200 0.079 0.000 0.925 412 S HN 0.545 nan 8.310 nan 0.000 0.491 413 P HA -0.118 nan 4.420 nan 0.000 0.215 413 P C 0.929 178.325 177.300 0.160 0.000 1.157 413 P CA 1.161 64.314 63.100 0.089 0.000 0.874 413 P CB 0.091 31.829 31.700 0.063 0.000 0.790 414 D N -1.106 119.390 120.400 0.160 0.000 2.144 414 D HA -0.138 4.501 4.640 -0.001 0.000 0.199 414 D C 1.864 178.266 176.300 0.169 0.000 0.984 414 D CA 1.305 55.423 54.000 0.198 0.000 0.834 414 D CB -0.521 40.406 40.800 0.211 0.000 0.955 414 D HN -0.021 nan 8.370 nan 0.000 0.465 415 A N -0.468 122.444 122.820 0.154 0.000 1.898 415 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 415 A C 2.094 179.758 177.584 0.134 0.000 1.181 415 A CA 0.998 53.108 52.037 0.121 0.000 0.620 415 A CB -1.114 17.944 19.000 0.097 0.000 0.819 415 A HN 0.397 nan 8.150 nan 0.000 0.442 416 F N 0.838 120.798 119.950 0.016 0.000 2.069 416 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 416 F C 2.009 177.818 175.800 0.015 0.000 1.113 416 F CA 1.873 59.883 58.000 0.017 0.000 1.214 416 F CB -0.287 38.744 39.000 0.052 0.000 0.978 416 F HN 0.180 nan 8.300 nan 0.000 0.474 417 I N -0.101 120.671 120.570 0.337 0.000 2.286 417 I HA -0.303 3.866 4.170 -0.001 0.000 0.248 417 I C 2.366 178.480 176.117 -0.005 0.000 1.115 417 I CA 0.958 62.331 61.300 0.122 0.000 1.392 417 I CB -0.617 37.286 38.000 -0.162 0.000 1.065 417 I HN 0.224 nan 8.210 nan 0.000 0.418 418 Q N 0.321 120.132 119.800 0.018 0.000 2.124 418 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 418 Q C 2.521 178.538 176.000 0.029 0.000 0.977 418 Q CA 1.339 57.166 55.803 0.040 0.000 0.850 418 Q CB -0.416 28.366 28.738 0.073 0.000 0.901 418 Q HN 0.417 nan 8.270 nan 0.000 0.429 419 V N 1.056 120.964 119.914 -0.009 0.000 2.358 419 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 419 V C 2.417 178.507 176.094 -0.006 0.000 1.047 419 V CA 1.517 63.799 62.300 -0.030 0.000 1.035 419 V CB -1.122 30.603 31.823 -0.163 0.000 0.658 419 V HN 0.299 nan 8.190 nan 0.000 0.452 420 A N 0.325 123.112 122.820 -0.054 0.000 1.884 420 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 420 A C 2.212 179.757 177.584 -0.066 0.000 1.197 420 A CA 2.279 54.278 52.037 -0.063 0.000 0.637 420 A CB -0.722 18.256 19.000 -0.037 0.000 0.827 420 A HN 0.511 nan 8.150 nan 0.000 0.450 421 L N -0.849 120.362 121.223 -0.021 0.000 2.042 421 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 421 L C 2.945 179.909 176.870 0.157 0.000 1.076 421 L CA 1.399 56.270 54.840 0.052 0.000 0.749 421 L CB -0.681 41.480 42.059 0.170 0.000 0.893 421 L HN 0.423 nan 8.230 nan 0.000 0.432 422 Q N -0.298 119.583 119.800 0.135 0.000 2.050 422 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 422 Q C 2.314 178.430 176.000 0.193 0.000 0.980 422 Q CA 1.442 57.353 55.803 0.179 0.000 0.840 422 Q CB -0.618 28.193 28.738 0.123 0.000 0.898 422 Q HN 0.355 nan 8.270 nan 0.000 0.424 423 L N 0.833 122.116 121.223 0.100 0.000 2.042 423 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 423 L C 2.161 179.044 176.870 0.022 0.000 1.076 423 L CA 2.142 57.000 54.840 0.029 0.000 0.749 423 L CB -1.039 41.009 42.059 -0.019 0.000 0.893 423 L HN 0.150 nan 8.230 nan 0.000 0.432 424 A N -1.107 121.685 122.820 -0.047 0.000 1.858 424 A HA -0.275 4.044 4.320 -0.001 0.000 0.216 424 A C 2.300 179.904 177.584 0.033 0.000 1.190 424 A CA 1.923 53.849 52.037 -0.185 0.000 0.617 424 A CB -1.235 17.421 19.000 -0.573 0.000 0.827 424 A HN 0.489 nan 8.150 nan 0.000 0.443 425 F N -1.262 118.807 119.950 0.197 0.000 2.095 425 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 425 F C 2.206 178.130 175.800 0.208 0.000 1.104 425 F CA 2.136 60.343 58.000 0.345 0.000 1.232 425 F CB -0.491 38.742 39.000 0.388 0.000 0.987 425 F HN 0.372 nan 8.300 nan 0.000 0.475 426 Y N 1.708 122.152 120.300 0.241 0.000 2.145 426 Y HA -0.254 4.295 4.550 -0.001 0.000 0.286 426 Y C 2.778 178.644 175.900 -0.057 0.000 1.145 426 Y CA 2.353 60.515 58.100 0.104 0.000 1.148 426 Y CB -0.544 37.962 38.460 0.077 0.000 0.981 426 Y HN 0.118 nan 8.280 nan 0.000 0.507 427 R N -0.008 120.502 120.500 0.017 0.000 2.152 427 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 427 R C 1.971 178.132 176.300 -0.232 0.000 1.117 427 R CA 1.772 57.807 56.100 -0.107 0.000 0.981 427 R CB -0.808 29.436 30.300 -0.093 0.000 0.870 427 R HN 0.485 nan 8.270 nan 0.000 0.451 428 L N 0.027 121.047 121.223 -0.338 0.000 2.145 428 L HA 0.019 4.358 4.340 -0.001 0.000 0.201 428 L C 1.491 177.982 176.870 -0.631 0.000 1.075 428 L CA 0.889 55.412 54.840 -0.528 0.000 0.773 428 L CB -0.031 41.580 42.059 -0.747 0.000 0.936 428 L HN 0.336 nan 8.230 nan 0.000 0.451 429 H N 0.030 118.884 119.070 -0.360 0.000 2.586 429 H HA 0.236 4.791 4.556 -0.001 0.000 0.273 429 H C 0.393 175.521 175.328 -0.333 0.000 0.997 429 H CA -0.067 55.753 56.048 -0.381 0.000 1.177 429 H CB 0.495 29.865 29.762 -0.653 0.000 1.471 429 H HN 0.267 nan 8.280 nan 0.000 0.538 430 R N 0.375 120.627 120.500 -0.413 0.000 3.951 430 R HA -0.188 4.151 4.340 -0.001 0.000 0.352 430 R C -0.128 175.816 176.300 -0.593 0.000 1.178 430 R CA 1.055 56.771 56.100 -0.639 0.000 0.949 430 R CB -1.599 28.512 30.300 -0.314 0.000 1.452 430 R HN 0.505 nan 8.270 nan 0.000 0.540 431 R N -0.917 119.425 120.500 -0.263 0.000 2.690 431 R HA 0.552 4.891 4.340 -0.001 0.000 0.269 431 R C -1.271 175.383 176.300 0.590 0.000 1.037 431 R CA -1.153 55.086 56.100 0.232 0.000 0.877 431 R CB 1.075 31.492 30.300 0.196 0.000 1.255 431 R HN -0.026 nan 8.270 nan 0.000 0.467 432 L N 1.575 123.115 121.223 0.528 0.000 2.352 432 L HA 0.784 5.123 4.340 -0.001 0.000 0.269 432 L C -0.140 176.864 176.870 0.223 0.000 1.034 432 L CA -1.218 53.864 54.840 0.402 0.000 0.806 432 L CB 1.962 44.198 42.059 0.294 0.000 1.244 432 L HN 0.656 nan 8.230 nan 0.000 0.447 433 V N -0.787 119.139 119.914 0.021 0.000 3.114 433 V HA 0.552 4.671 4.120 -0.001 0.000 0.308 433 V C -2.736 173.333 176.094 -0.041 0.000 1.168 433 V CA -2.637 59.642 62.300 -0.034 0.000 1.015 433 V CB 1.538 33.289 31.823 -0.121 0.000 1.050 433 V HN 0.506 nan 8.190 nan 0.000 0.433 434 P HA 0.228 nan 4.420 nan 0.000 0.260 434 P C -0.349 177.070 177.300 0.197 0.000 1.185 434 P CA 0.906 64.078 63.100 0.119 0.000 0.763 434 P CB 0.128 31.898 31.700 0.116 0.000 0.776 435 T N 3.339 117.980 114.554 0.145 0.000 2.885 435 T HA 0.415 4.764 4.350 -0.001 0.000 0.285 435 T C -1.130 173.542 174.700 -0.047 0.000 1.019 435 T CA -0.315 61.830 62.100 0.074 0.000 1.010 435 T CB 0.921 69.787 68.868 -0.005 0.000 1.022 435 T HN 0.193 nan 8.240 nan 0.000 0.466 436 Y N 1.384 121.495 120.300 -0.316 0.000 2.393 436 Y HA 0.577 5.127 4.550 -0.001 0.000 0.341 436 Y C -0.282 175.497 175.900 -0.201 0.000 0.988 436 Y CA -0.728 57.032 58.100 -0.566 0.000 1.078 436 Y CB 1.287 39.107 38.460 -1.066 0.000 1.203 436 Y HN 0.653 nan 8.280 nan 0.000 0.453 437 E N 3.920 123.809 120.200 -0.518 0.000 2.281 437 E HA 0.299 4.649 4.350 -0.001 0.000 0.266 437 E C -1.375 174.987 176.600 -0.397 0.000 0.893 437 E CA -0.669 55.605 56.400 -0.210 0.000 0.798 437 E CB 1.346 31.011 29.700 -0.059 0.000 1.245 437 E HN 0.710 nan 8.360 nan 0.000 0.410 438 S N 2.294 117.931 115.700 -0.106 0.000 2.509 438 S HA 0.245 4.714 4.470 -0.001 0.000 0.287 438 S C -0.193 174.397 174.600 -0.017 0.000 1.248 438 S CA -0.053 58.139 58.200 -0.012 0.000 1.089 438 S CB 0.648 63.961 63.200 0.189 0.000 0.900 438 S HN 0.505 nan 8.310 nan 0.000 0.496 439 A N 3.538 126.333 122.820 -0.042 0.000 2.287 439 A HA 0.604 4.924 4.320 -0.001 0.000 0.317 439 A C 0.293 177.888 177.584 0.018 0.000 1.220 439 A CA -0.661 51.380 52.037 0.007 0.000 0.835 439 A CB 0.876 19.886 19.000 0.017 0.000 1.180 439 A HN 0.635 nan 8.150 nan 0.000 0.500 440 S N 2.266 117.984 115.700 0.031 0.000 2.528 440 S HA 0.386 4.855 4.470 -0.001 0.000 0.277 440 S C 0.614 175.234 174.600 0.034 0.000 1.297 440 S CA -0.371 57.842 58.200 0.021 0.000 1.052 440 S CB -0.215 62.999 63.200 0.023 0.000 0.917 440 S HN 0.855 nan 8.310 nan 0.000 0.492 441 I N 2.554 123.141 120.570 0.027 0.000 3.877 441 I HA 0.388 4.557 4.170 -0.001 0.000 0.332 441 I C 1.192 177.373 176.117 0.106 0.000 1.525 441 I CA -0.576 60.800 61.300 0.126 0.000 1.146 441 I CB -0.066 38.018 38.000 0.140 0.000 1.137 441 I HN 0.497 nan 8.210 nan 0.000 0.424 442 R N 1.452 121.960 120.500 0.013 0.000 2.397 442 R HA 0.000 4.339 4.340 -0.001 0.000 0.213 442 R C 1.799 178.052 176.300 -0.077 0.000 1.102 442 R CA 0.638 56.731 56.100 -0.011 0.000 1.040 442 R CB -0.329 29.968 30.300 -0.004 0.000 0.844 442 R HN 0.521 nan 8.270 nan 0.000 0.478 443 R N -0.166 120.211 120.500 -0.206 0.000 2.092 443 R HA -0.058 4.281 4.340 -0.001 0.000 0.231 443 R C 0.243 176.205 176.300 -0.562 0.000 1.119 443 R CA 0.903 56.714 56.100 -0.480 0.000 0.970 443 R CB -0.086 29.742 30.300 -0.787 0.000 0.864 443 R HN 0.062 nan 8.270 nan 0.000 0.440 444 F N 1.251 121.190 119.950 -0.018 0.000 2.380 444 F HA 0.184 4.710 4.527 -0.001 0.000 0.321 444 F C 0.818 176.600 175.800 -0.030 0.000 1.103 444 F CA -0.996 56.991 58.000 -0.022 0.000 1.067 444 F CB 0.352 39.331 39.000 -0.035 0.000 1.265 444 F HN -0.221 nan 8.300 nan 0.000 0.517 445 Q N 1.118 121.013 119.800 0.160 0.000 2.263 445 Q HA -0.017 4.322 4.340 -0.001 0.000 0.289 445 Q C 0.149 176.173 176.000 0.041 0.000 1.061 445 Q CA 0.550 56.399 55.803 0.078 0.000 0.927 445 Q CB 0.016 28.796 28.738 0.069 0.000 1.154 445 Q HN 0.652 nan 8.270 nan 0.000 0.378 446 E N -0.400 119.818 120.200 0.030 0.000 3.253 446 E HA -0.226 4.124 4.350 -0.001 0.000 0.284 446 E C 0.179 176.751 176.600 -0.047 0.000 0.958 446 E CA 0.278 56.681 56.400 0.004 0.000 0.917 446 E CB -1.688 28.008 29.700 -0.008 0.000 1.466 446 E HN 0.816 nan 8.360 nan 0.000 0.455 447 G N 0.361 109.147 108.800 -0.025 0.000 2.272 447 G HA2 0.076 4.035 3.960 -0.001 0.000 0.247 447 G HA3 0.076 4.035 3.960 -0.001 0.000 0.247 447 G C 0.817 175.634 174.900 -0.138 0.000 1.272 447 G CA -0.141 44.918 45.100 -0.068 0.000 0.921 447 G HN -0.026 nan 8.290 nan 0.000 0.495 448 R N 1.071 121.382 120.500 -0.316 0.000 1.835 448 R HA 0.439 4.778 4.340 -0.001 0.000 0.162 448 R C 0.665 176.771 176.300 -0.325 0.000 1.911 448 R CA 0.976 56.834 56.100 -0.404 0.000 1.491 448 R CB -0.485 29.261 30.300 -0.923 0.000 1.166 448 R HN 0.878 nan 8.270 nan 0.000 0.478 449 V N -1.313 118.305 119.914 -0.493 0.000 3.147 449 V HA 0.545 4.664 4.120 -0.001 0.000 0.299 449 V C -1.230 174.747 176.094 -0.194 0.000 1.302 449 V CA -1.114 61.063 62.300 -0.204 0.000 1.015 449 V CB 2.783 34.613 31.823 0.012 0.000 1.086 449 V HN 0.218 nan 8.190 nan 0.000 0.437 450 D N 1.438 121.800 120.400 -0.063 0.000 2.525 450 D HA 0.502 5.142 4.640 -0.001 0.000 0.249 450 D C -1.194 175.087 176.300 -0.031 0.000 1.072 450 D CA -0.504 53.496 54.000 0.001 0.000 1.067 450 D CB 2.550 43.363 40.800 0.022 0.000 1.282 450 D HN 0.841 nan 8.370 nan 0.000 0.587 451 N N 0.308 118.994 118.700 -0.023 0.000 2.399 451 N HA 0.381 5.120 4.740 -0.001 0.000 0.295 451 N C -1.019 174.447 175.510 -0.074 0.000 1.048 451 N CA -0.348 52.542 53.050 -0.267 0.000 0.886 451 N CB 0.888 39.205 38.487 -0.283 0.000 1.185 451 N HN 0.282 nan 8.380 nan 0.000 0.487 452 I N 3.091 123.532 120.570 -0.216 0.000 2.312 452 I HA 0.296 4.466 4.170 -0.001 0.000 0.290 452 I C 0.292 176.144 176.117 -0.442 0.000 1.008 452 I CA -0.630 60.591 61.300 -0.132 0.000 1.226 452 I CB 0.969 38.942 38.000 -0.045 0.000 1.371 452 I HN 0.330 nan 8.210 nan 0.000 0.468 453 R N 4.328 124.319 120.500 -0.849 0.000 2.608 453 R HA 0.186 4.525 4.340 -0.001 0.000 0.277 453 R C 0.901 176.908 176.300 -0.487 0.000 1.341 453 R CA -0.166 55.606 56.100 -0.546 0.000 1.199 453 R CB 0.392 30.484 30.300 -0.346 0.000 1.156 453 R HN 0.595 nan 8.270 nan 0.000 0.558 454 S N 1.470 117.012 115.700 -0.263 0.000 2.547 454 S HA -0.101 4.369 4.470 -0.001 0.000 0.235 454 S C 1.248 175.819 174.600 -0.049 0.000 0.980 454 S CA 0.713 58.834 58.200 -0.132 0.000 0.941 454 S CB 0.254 63.426 63.200 -0.046 0.000 0.763 454 S HN 0.643 nan 8.310 nan 0.000 0.532 455 A N 2.921 125.730 122.820 -0.019 0.000 3.135 455 A HA 0.361 4.681 4.320 -0.001 0.000 0.253 455 A C 1.009 178.705 177.584 0.186 0.000 1.638 455 A CA -0.511 51.577 52.037 0.084 0.000 1.295 455 A CB -0.958 18.099 19.000 0.095 0.000 1.106 455 A HN 0.424 nan 8.150 nan 0.000 0.648 456 T N -2.615 111.977 114.554 0.064 0.000 2.748 456 T HA 0.274 4.623 4.350 -0.001 0.000 0.304 456 T C -1.715 172.852 174.700 -0.221 0.000 1.041 456 T CA -0.955 61.157 62.100 0.021 0.000 1.033 456 T CB 0.517 69.387 68.868 0.003 0.000 0.995 456 T HN 0.133 nan 8.240 nan 0.000 0.536 457 P HA 0.074 nan 4.420 nan 0.000 0.222 457 P C 1.110 178.244 177.300 -0.276 0.000 1.153 457 P CA 0.656 63.406 63.100 -0.584 0.000 0.798 457 P CB 0.046 31.538 31.700 -0.348 0.000 0.796 458 E N -0.408 119.704 120.200 -0.146 0.000 2.274 458 E HA -0.032 4.317 4.350 -0.001 0.000 0.194 458 E C 1.973 178.543 176.600 -0.050 0.000 0.996 458 E CA 1.041 57.393 56.400 -0.081 0.000 0.840 458 E CB -0.764 28.905 29.700 -0.050 0.000 0.772 458 E HN 0.162 nan 8.360 nan 0.000 0.491 459 A N 0.296 123.081 122.820 -0.058 0.000 1.975 459 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 459 A C 2.006 179.562 177.584 -0.047 0.000 1.170 459 A CA 0.457 52.498 52.037 0.005 0.000 0.656 459 A CB -0.310 18.697 19.000 0.012 0.000 0.821 459 A HN 0.258 nan 8.150 nan 0.000 0.449 460 L N -0.152 120.986 121.223 -0.142 0.000 2.056 460 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 460 L C 2.582 179.318 176.870 -0.223 0.000 1.078 460 L CA 2.062 56.774 54.840 -0.214 0.000 0.749 460 L CB -0.556 41.378 42.059 -0.208 0.000 0.901 460 L HN 0.309 nan 8.230 nan 0.000 0.433 461 A N -1.329 121.409 122.820 -0.137 0.000 2.015 461 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 461 A C 2.148 179.706 177.584 -0.043 0.000 1.163 461 A CA 1.519 53.501 52.037 -0.092 0.000 0.646 461 A CB -0.949 18.017 19.000 -0.057 0.000 0.806 461 A HN 0.549 nan 8.150 nan 0.000 0.448 462 F N 1.121 120.971 119.950 -0.167 0.000 2.149 462 F HA -0.084 4.442 4.527 -0.001 0.000 0.294 462 F C 2.238 177.934 175.800 -0.174 0.000 1.095 462 F CA 1.747 59.659 58.000 -0.147 0.000 1.276 462 F CB -0.526 38.395 39.000 -0.133 0.000 1.023 462 F HN 0.094 nan 8.300 nan 0.000 0.480 463 V N -0.713 118.917 119.914 -0.473 0.000 2.515 463 V HA -0.146 3.974 4.120 -0.001 0.000 0.250 463 V C 2.370 178.120 176.094 -0.573 0.000 1.058 463 V CA 1.848 63.769 62.300 -0.632 0.000 1.064 463 V CB -1.082 30.386 31.823 -0.591 0.000 0.675 463 V HN 0.307 nan 8.190 nan 0.000 0.461 464 R N 0.671 120.867 120.500 -0.507 0.000 2.090 464 R HA 0.162 4.502 4.340 -0.001 0.000 0.228 464 R C 2.535 178.717 176.300 -0.198 0.000 1.110 464 R CA 1.327 57.249 56.100 -0.296 0.000 0.973 464 R CB -0.541 29.632 30.300 -0.212 0.000 0.869 464 R HN 0.610 nan 8.270 nan 0.000 0.440 465 A N 0.440 123.132 122.820 -0.213 0.000 1.930 465 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 465 A C 2.233 179.699 177.584 -0.196 0.000 1.175 465 A CA 1.154 53.099 52.037 -0.152 0.000 0.627 465 A CB -0.309 18.641 19.000 -0.084 0.000 0.815 465 A HN 0.103 nan 8.150 nan 0.000 0.443 466 V N 0.395 120.109 119.914 -0.333 0.000 2.379 466 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 466 V C 2.917 178.852 176.094 -0.266 0.000 1.044 466 V CA 2.331 64.440 62.300 -0.319 0.000 1.036 466 V CB -1.153 30.357 31.823 -0.523 0.000 0.664 466 V HN 0.824 nan 8.190 nan 0.000 0.453 467 T N -2.392 112.011 114.554 -0.251 0.000 3.014 467 T HA -0.049 4.301 4.350 -0.001 0.000 0.263 467 T C 0.870 175.329 174.700 -0.402 0.000 1.078 467 T CA 0.621 62.564 62.100 -0.262 0.000 1.135 467 T CB -0.239 68.608 68.868 -0.035 0.000 0.895 467 T HN 0.361 nan 8.240 nan 0.000 0.480 468 D N 1.570 121.820 120.400 -0.251 0.000 2.470 468 D HA 0.094 4.734 4.640 -0.001 0.000 0.226 468 D C 1.110 177.299 176.300 -0.184 0.000 1.196 468 D CA -0.403 53.484 54.000 -0.189 0.000 0.979 468 D CB 0.016 40.773 40.800 -0.071 0.000 1.059 468 D HN 0.284 nan 8.370 nan 0.000 0.515 469 H N 2.927 121.990 119.070 -0.012 0.000 2.352 469 H HA -0.118 4.438 4.556 -0.001 0.000 0.299 469 H C 1.562 176.884 175.328 -0.009 0.000 1.097 469 H CA 1.081 57.120 56.048 -0.014 0.000 1.311 469 H CB 0.208 29.961 29.762 -0.015 0.000 1.377 469 H HN 0.462 nan 8.280 nan 0.000 0.504 470 K N 0.624 121.088 120.400 0.107 0.000 2.074 470 K HA -0.103 4.216 4.320 -0.001 0.000 0.209 470 K C 2.377 178.997 176.600 0.033 0.000 1.048 470 K CA 1.111 57.433 56.287 0.059 0.000 0.926 470 K CB -0.143 32.382 32.500 0.041 0.000 0.713 470 K HN 0.195 nan 8.250 nan 0.000 0.444 471 A N 1.091 123.920 122.820 0.015 0.000 2.070 471 A HA 0.069 4.389 4.320 -0.001 0.000 0.220 471 A C 1.375 178.965 177.584 0.009 0.000 1.159 471 A CA 1.145 53.184 52.037 0.004 0.000 0.656 471 A CB -0.502 18.489 19.000 -0.014 0.000 0.800 471 A HN 0.375 nan 8.150 nan 0.000 0.453 472 A N -1.509 121.324 122.820 0.021 0.000 2.704 472 A HA -0.106 4.213 4.320 -0.001 0.000 0.299 472 A C 0.452 178.045 177.584 0.015 0.000 1.507 472 A CA 0.663 52.716 52.037 0.027 0.000 0.776 472 A CB -2.578 16.438 19.000 0.026 0.000 1.027 472 A HN 0.941 nan 8.150 nan 0.000 0.475 473 V N 0.667 120.584 119.914 0.004 0.000 2.599 473 V HA 0.183 4.302 4.120 -0.001 0.000 0.300 473 V C -1.258 174.844 176.094 0.013 0.000 1.034 473 V CA -0.235 62.066 62.300 0.003 0.000 1.115 473 V CB 0.265 32.083 31.823 -0.009 0.000 0.934 473 V HN 0.529 nan 8.190 nan 0.000 0.485 474 P HA 0.126 nan 4.420 nan 0.000 0.269 474 P C 0.568 177.885 177.300 0.028 0.000 1.209 474 P CA 0.103 63.216 63.100 0.021 0.000 0.776 474 P CB 0.713 32.423 31.700 0.018 0.000 0.876 475 A N 2.523 125.362 122.820 0.032 0.000 1.972 475 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 475 A C 2.115 179.726 177.584 0.046 0.000 1.169 475 A CA 2.159 54.222 52.037 0.043 0.000 0.635 475 A CB -1.589 17.437 19.000 0.043 0.000 0.810 475 A HN 0.613 nan 8.150 nan 0.000 0.446 476 S N -0.349 115.371 115.700 0.034 0.000 2.423 476 S HA -0.162 4.307 4.470 -0.001 0.000 0.231 476 S C 1.735 176.353 174.600 0.029 0.000 1.014 476 S CA 1.479 59.697 58.200 0.029 0.000 0.965 476 S CB -0.208 63.005 63.200 0.021 0.000 0.785 476 S HN 0.540 nan 8.310 nan 0.000 0.495 477 E N 1.895 122.114 120.200 0.031 0.000 2.112 477 E HA 0.033 4.382 4.350 -0.001 0.000 0.190 477 E C 1.918 178.550 176.600 0.054 0.000 0.979 477 E CA 1.195 57.613 56.400 0.031 0.000 0.814 477 E CB -0.303 29.411 29.700 0.023 0.000 0.762 477 E HN 0.621 nan 8.360 nan 0.000 0.460 478 K N -0.029 120.416 120.400 0.075 0.000 2.057 478 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 478 K C 2.095 178.791 176.600 0.159 0.000 1.049 478 K CA 1.280 57.657 56.287 0.150 0.000 0.931 478 K CB -0.332 32.250 32.500 0.136 0.000 0.714 478 K HN 0.138 nan 8.250 nan 0.000 0.440 479 L N 1.725 122.997 121.223 0.083 0.000 2.012 479 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 479 L C 1.870 178.723 176.870 -0.028 0.000 1.073 479 L CA 1.596 56.451 54.840 0.025 0.000 0.748 479 L CB -0.494 41.579 42.059 0.024 0.000 0.891 479 L HN 0.146 nan 8.230 nan 0.000 0.431 480 L N -1.174 120.045 121.223 -0.007 0.000 1.989 480 L HA -0.276 4.063 4.340 -0.001 0.000 0.211 480 L C 2.584 179.423 176.870 -0.052 0.000 1.071 480 L CA 1.658 56.483 54.840 -0.026 0.000 0.749 480 L CB -0.706 41.348 42.059 -0.007 0.000 0.890 480 L HN 0.312 nan 8.230 nan 0.000 0.431 481 L N -0.549 120.667 121.223 -0.011 0.000 2.127 481 L HA -0.250 4.089 4.340 -0.001 0.000 0.211 481 L C 2.535 179.275 176.870 -0.216 0.000 1.089 481 L CA 0.955 55.791 54.840 -0.007 0.000 0.757 481 L CB -0.393 41.755 42.059 0.148 0.000 0.899 481 L HN 0.335 nan 8.230 nan 0.000 0.434 482 L N -0.305 120.671 121.223 -0.410 0.000 2.027 482 L HA -0.197 4.142 4.340 -0.001 0.000 0.206 482 L C 2.721 179.273 176.870 -0.531 0.000 1.074 482 L CA 1.401 55.652 54.840 -0.981 0.000 0.745 482 L CB -0.185 41.435 42.059 -0.732 0.000 0.898 482 L HN 0.192 nan 8.230 nan 0.000 0.433 483 K N -0.165 120.066 120.400 -0.282 0.000 2.097 483 K HA -0.210 4.109 4.320 -0.001 0.000 0.205 483 K C 1.700 178.215 176.600 -0.141 0.000 1.050 483 K CA 1.630 57.813 56.287 -0.173 0.000 0.938 483 K CB -0.512 31.928 32.500 -0.100 0.000 0.718 483 K HN 0.397 nan 8.250 nan 0.000 0.442 484 D N 0.560 120.882 120.400 -0.131 0.000 2.144 484 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 484 D C 1.664 177.905 176.300 -0.098 0.000 0.978 484 D CA 1.206 55.154 54.000 -0.087 0.000 0.833 484 D CB 0.134 40.896 40.800 -0.063 0.000 0.961 484 D HN 0.152 nan 8.370 nan 0.000 0.470 485 A N 0.220 122.941 122.820 -0.165 0.000 1.873 485 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 485 A C 2.347 179.855 177.584 -0.126 0.000 1.186 485 A CA 1.047 52.993 52.037 -0.152 0.000 0.616 485 A CB -0.785 18.067 19.000 -0.246 0.000 0.823 485 A HN 0.353 nan 8.150 nan 0.000 0.442 486 I N -1.016 119.451 120.570 -0.171 0.000 2.567 486 I HA -0.200 3.970 4.170 -0.001 0.000 0.257 486 I C 2.658 178.754 176.117 -0.036 0.000 1.184 486 I CA 1.074 62.315 61.300 -0.097 0.000 1.451 486 I CB -0.292 37.648 38.000 -0.101 0.000 1.089 486 I HN 0.365 nan 8.210 nan 0.000 0.441 487 R N 1.200 121.674 120.500 -0.042 0.000 2.073 487 R HA -0.089 4.250 4.340 -0.001 0.000 0.229 487 R C 2.353 178.662 176.300 0.015 0.000 1.120 487 R CA 1.371 57.465 56.100 -0.011 0.000 0.967 487 R CB -0.086 30.203 30.300 -0.019 0.000 0.862 487 R HN 0.316 nan 8.270 nan 0.000 0.436 488 A N 0.449 123.276 122.820 0.012 0.000 1.968 488 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 488 A C 1.999 179.638 177.584 0.092 0.000 1.169 488 A CA 1.150 53.217 52.037 0.050 0.000 0.638 488 A CB -0.359 18.663 19.000 0.037 0.000 0.812 488 A HN 0.331 nan 8.150 nan 0.000 0.446 489 Q N -0.114 119.721 119.800 0.059 0.000 2.050 489 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 489 Q C 1.989 178.056 176.000 0.112 0.000 0.980 489 Q CA 2.622 58.471 55.803 0.076 0.000 0.840 489 Q CB -0.967 27.794 28.738 0.038 0.000 0.898 489 Q HN 0.526 nan 8.270 nan 0.000 0.424 490 T N 0.252 114.855 114.554 0.083 0.000 2.867 490 T HA -0.057 4.292 4.350 -0.001 0.000 0.268 490 T C 1.645 176.398 174.700 0.089 0.000 1.057 490 T CA 1.154 63.304 62.100 0.083 0.000 1.136 490 T CB -0.460 68.443 68.868 0.058 0.000 0.874 490 T HN 0.451 nan 8.240 nan 0.000 0.466 491 A N 0.054 122.927 122.820 0.088 0.000 1.930 491 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 491 A C 2.055 179.692 177.584 0.088 0.000 1.175 491 A CA 1.169 53.251 52.037 0.073 0.000 0.627 491 A CB -0.878 18.159 19.000 0.062 0.000 0.815 491 A HN 0.596 nan 8.150 nan 0.000 0.443 492 Y N 0.741 121.064 120.300 0.039 0.000 2.220 492 Y HA -0.149 4.401 4.550 -0.001 0.000 0.291 492 Y C 2.791 178.717 175.900 0.043 0.000 1.129 492 Y CA 2.060 60.187 58.100 0.046 0.000 1.161 492 Y CB -0.218 38.269 38.460 0.045 0.000 0.997 492 Y HN 0.331 nan 8.280 nan 0.000 0.522 493 T N -0.337 114.370 114.554 0.256 0.000 2.622 493 T HA -0.234 4.115 4.350 -0.001 0.000 0.266 493 T C 1.985 176.753 174.700 0.113 0.000 1.047 493 T CA 1.958 64.165 62.100 0.178 0.000 1.159 493 T CB -0.845 68.102 68.868 0.132 0.000 0.863 493 T HN 0.151 nan 8.240 nan 0.000 0.422 494 V N 1.935 121.899 119.914 0.084 0.000 2.250 494 V HA -0.296 3.823 4.120 -0.001 0.000 0.250 494 V C 2.469 178.588 176.094 0.042 0.000 1.060 494 V CA 2.392 64.727 62.300 0.058 0.000 1.030 494 V CB -0.713 31.137 31.823 0.045 0.000 0.643 494 V HN 0.513 nan 8.190 nan 0.000 0.445 495 M N -0.069 119.531 119.600 -0.000 0.000 2.108 495 M HA -0.205 4.274 4.480 -0.001 0.000 0.261 495 M C 2.101 178.385 176.300 -0.027 0.000 1.066 495 M CA 2.409 57.676 55.300 -0.056 0.000 1.107 495 M CB -0.299 32.183 32.600 -0.198 0.000 1.356 495 M HN 0.350 nan 8.290 nan 0.000 0.406 496 A N 1.218 124.045 122.820 0.011 0.000 1.855 496 A HA -0.133 4.186 4.320 -0.001 0.000 0.215 496 A C 1.993 179.631 177.584 0.090 0.000 1.191 496 A CA 1.722 53.803 52.037 0.073 0.000 0.613 496 A CB -1.223 17.873 19.000 0.160 0.000 0.829 496 A HN 0.813 nan 8.150 nan 0.000 0.442 497 I N -1.588 119.042 120.570 0.100 0.000 3.083 497 I HA -0.063 4.106 4.170 -0.001 0.000 0.273 497 I C 1.438 177.673 176.117 0.197 0.000 1.297 497 I CA 1.699 63.073 61.300 0.123 0.000 1.452 497 I CB -0.625 37.428 38.000 0.090 0.000 1.078 497 I HN 0.304 nan 8.210 nan 0.000 0.484 498 T N -2.583 112.080 114.554 0.181 0.000 3.134 498 T HA 0.503 4.852 4.350 -0.001 0.000 0.260 498 T C 1.390 176.222 174.700 0.219 0.000 1.027 498 T CA 0.161 62.421 62.100 0.267 0.000 0.913 498 T CB 0.345 69.310 68.868 0.162 0.000 1.046 498 T HN 0.640 nan 8.240 nan 0.000 0.553 499 G N 2.058 110.920 108.800 0.102 0.000 2.148 499 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.254 499 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.254 499 G C 0.660 175.543 174.900 -0.027 0.000 0.981 499 G CA 0.337 45.387 45.100 -0.084 0.000 0.670 499 G HN 0.468 nan 8.290 nan 0.000 0.528 500 M N 0.277 119.881 119.600 0.008 0.000 2.419 500 M HA 0.524 5.003 4.480 -0.001 0.000 0.252 500 M C 1.550 177.850 176.300 0.001 0.000 1.143 500 M CA 0.064 55.365 55.300 0.002 0.000 0.985 500 M CB -0.448 32.148 32.600 -0.006 0.000 1.489 500 M HN 0.519 nan 8.290 nan 0.000 0.484 501 A N 1.472 124.306 122.820 0.023 0.000 2.372 501 A HA 0.497 4.816 4.320 -0.001 0.000 0.271 501 A C 1.398 179.078 177.584 0.161 0.000 1.470 501 A CA -0.066 51.991 52.037 0.034 0.000 0.827 501 A CB 0.288 19.355 19.000 0.111 0.000 1.405 501 A HN 0.518 nan 8.150 nan 0.000 0.536 502 I N -5.063 115.650 120.570 0.239 0.000 4.471 502 I HA 0.214 4.383 4.170 -0.001 0.000 0.326 502 I C 0.758 177.061 176.117 0.309 0.000 1.300 502 I CA 0.667 62.141 61.300 0.291 0.000 1.237 502 I CB -0.112 38.062 38.000 0.290 0.000 1.195 502 I HN 0.411 nan 8.210 nan 0.000 0.427 503 D N 2.635 123.218 120.400 0.304 0.000 2.087 503 D HA -0.178 4.461 4.640 -0.001 0.000 0.192 503 D C 1.828 178.327 176.300 0.331 0.000 0.993 503 D CA 1.765 55.951 54.000 0.310 0.000 0.828 503 D CB -0.200 40.789 40.800 0.315 0.000 0.968 503 D HN 0.311 nan 8.370 nan 0.000 0.448 504 N N -0.384 118.515 118.700 0.332 0.000 2.104 504 N HA -0.175 4.564 4.740 -0.001 0.000 0.190 504 N C 1.646 177.492 175.510 0.560 0.000 1.024 504 N CA 0.888 54.159 53.050 0.368 0.000 0.853 504 N CB -0.570 38.036 38.487 0.198 0.000 1.008 504 N HN 0.469 nan 8.380 nan 0.000 0.424 505 H N 0.757 120.092 119.070 0.442 0.000 2.265 505 H HA -0.065 4.490 4.556 -0.001 0.000 0.295 505 H C 2.081 177.545 175.328 0.226 0.000 1.084 505 H CA 1.424 57.675 56.048 0.339 0.000 1.261 505 H CB -0.086 29.798 29.762 0.202 0.000 1.360 505 H HN 0.078 nan 8.280 nan 0.000 0.487 506 L N 0.193 121.542 121.223 0.209 0.000 2.079 506 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 506 L C 2.774 179.641 176.870 -0.005 0.000 1.081 506 L CA 0.712 55.604 54.840 0.086 0.000 0.752 506 L CB -0.402 41.782 42.059 0.207 0.000 0.896 506 L HN 0.351 nan 8.230 nan 0.000 0.433 507 L N 0.456 121.759 121.223 0.135 0.000 1.989 507 L HA -0.193 4.146 4.340 -0.001 0.000 0.211 507 L C 2.672 179.501 176.870 -0.069 0.000 1.071 507 L CA 2.199 57.070 54.840 0.052 0.000 0.749 507 L CB -0.841 41.340 42.059 0.204 0.000 0.890 507 L HN 0.143 nan 8.230 nan 0.000 0.431 508 A N -0.549 122.374 122.820 0.172 0.000 1.940 508 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 508 A C 2.286 179.813 177.584 -0.095 0.000 1.176 508 A CA 2.104 54.223 52.037 0.137 0.000 0.631 508 A CB -0.993 18.380 19.000 0.622 0.000 0.814 508 A HN 0.553 nan 8.150 nan 0.000 0.446 509 L N -1.404 119.787 121.223 -0.053 0.000 2.141 509 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 509 L C 2.780 179.477 176.870 -0.289 0.000 1.094 509 L CA 1.475 56.285 54.840 -0.050 0.000 0.763 509 L CB -0.440 41.698 42.059 0.133 0.000 0.908 509 L HN 0.446 nan 8.230 nan 0.000 0.437 510 R N 0.173 120.236 120.500 -0.729 0.000 2.062 510 R HA -0.149 4.190 4.340 -0.001 0.000 0.231 510 R C 2.184 178.172 176.300 -0.520 0.000 1.136 510 R CA 1.333 56.805 56.100 -1.047 0.000 0.948 510 R CB 0.039 29.618 30.300 -1.201 0.000 0.845 510 R HN 0.211 nan 8.270 nan 0.000 0.430 511 E N 0.752 120.641 120.200 -0.519 0.000 2.204 511 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 511 E C 2.037 178.444 176.600 -0.322 0.000 0.989 511 E CA 0.738 56.849 56.400 -0.482 0.000 0.824 511 E CB -0.116 29.059 29.700 -0.875 0.000 0.756 511 E HN 0.415 nan 8.360 nan 0.000 0.477 512 L N 0.230 121.292 121.223 -0.268 0.000 2.044 512 L HA -0.100 4.239 4.340 -0.001 0.000 0.205 512 L C 2.450 179.303 176.870 -0.029 0.000 1.075 512 L CA 1.107 55.910 54.840 -0.062 0.000 0.747 512 L CB -0.466 41.595 42.059 0.003 0.000 0.903 512 L HN 0.060 nan 8.230 nan 0.000 0.435 513 A N 0.140 122.938 122.820 -0.037 0.000 1.908 513 A HA -0.273 4.046 4.320 -0.001 0.000 0.218 513 A C 2.392 179.974 177.584 -0.003 0.000 1.181 513 A CA 1.942 53.992 52.037 0.020 0.000 0.627 513 A CB -0.640 18.416 19.000 0.092 0.000 0.818 513 A HN 0.377 nan 8.150 nan 0.000 0.445 514 R N -0.268 120.200 120.500 -0.052 0.000 2.105 514 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 514 R C 2.176 178.470 176.300 -0.010 0.000 1.135 514 R CA 1.521 57.598 56.100 -0.038 0.000 0.967 514 R CB -0.432 29.823 30.300 -0.074 0.000 0.861 514 R HN 0.426 nan 8.270 nan 0.000 0.442 515 A N 0.558 123.376 122.820 -0.003 0.000 1.972 515 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 515 A C 2.141 179.740 177.584 0.025 0.000 1.169 515 A CA 1.473 53.525 52.037 0.026 0.000 0.635 515 A CB -0.346 18.685 19.000 0.051 0.000 0.810 515 A HN 0.395 nan 8.150 nan 0.000 0.446 516 M N -2.363 117.250 119.600 0.022 0.000 2.193 516 M HA 0.015 4.495 4.480 -0.001 0.000 0.265 516 M C 0.588 176.900 176.300 0.020 0.000 1.071 516 M CA 0.791 56.105 55.300 0.023 0.000 1.140 516 M CB 0.173 32.789 32.600 0.027 0.000 1.369 516 M HN 0.471 nan 8.290 nan 0.000 0.423 517 C N -0.500 118.811 119.300 0.018 0.000 2.871 517 C HA 0.586 5.046 4.460 -0.001 0.000 0.378 517 C C 1.331 176.328 174.990 0.012 0.000 1.052 517 C CA -0.869 58.159 59.018 0.016 0.000 1.250 517 C CB 0.731 28.482 27.740 0.019 0.000 1.689 517 C HN 0.557 nan 8.230 nan 0.000 0.506 518 A N 3.530 126.355 122.820 0.009 0.000 2.093 518 A HA 0.213 4.532 4.320 -0.001 0.000 0.222 518 A C 1.281 178.868 177.584 0.005 0.000 1.162 518 A CA 1.811 53.851 52.037 0.005 0.000 0.655 518 A CB -0.353 18.650 19.000 0.005 0.000 0.805 518 A HN 1.883 nan 8.150 nan 0.000 0.461 519 A N 0.153 122.979 122.820 0.010 0.000 2.302 519 A HA 0.575 4.894 4.320 -0.001 0.000 0.295 519 A C 0.170 177.767 177.584 0.022 0.000 1.235 519 A CA -0.522 51.523 52.037 0.013 0.000 0.876 519 A CB -0.083 18.924 19.000 0.012 0.000 1.133 519 A HN 0.402 nan 8.150 nan 0.000 0.533 520 L N 3.190 124.428 121.223 0.025 0.000 2.472 520 L HA 0.265 4.605 4.340 -0.001 0.000 0.260 520 L C -1.789 175.113 176.870 0.053 0.000 1.209 520 L CA -1.627 53.244 54.840 0.052 0.000 0.817 520 L CB 0.193 42.288 42.059 0.059 0.000 1.106 520 L HN 0.461 nan 8.230 nan 0.000 0.479 521 P HA 0.037 nan 4.420 nan 0.000 0.274 521 P C 0.239 177.485 177.300 -0.089 0.000 1.246 521 P CA -0.439 62.669 63.100 0.013 0.000 0.795 521 P CB 0.551 32.282 31.700 0.052 0.000 1.006 522 E N 0.441 120.580 120.200 -0.102 0.000 2.204 522 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 522 E C 1.607 178.055 176.600 -0.254 0.000 0.990 522 E CA 0.800 57.127 56.400 -0.122 0.000 0.821 522 E CB -0.210 29.443 29.700 -0.079 0.000 0.750 522 E HN 0.276 nan 8.360 nan 0.000 0.477 523 M N -0.208 119.101 119.600 -0.485 0.000 2.106 523 M HA -0.173 4.306 4.480 -0.001 0.000 0.259 523 M C 1.009 176.704 176.300 -1.008 0.000 1.068 523 M CA 1.793 56.547 55.300 -0.910 0.000 1.100 523 M CB -0.239 31.284 32.600 -1.795 0.000 1.351 523 M HN 0.165 nan 8.290 nan 0.000 0.404 524 F N -1.719 117.936 119.950 -0.492 0.000 2.727 524 F HA 0.188 4.714 4.527 -0.001 0.000 0.302 524 F C 1.419 177.108 175.800 -0.184 0.000 1.097 524 F CA -0.278 57.386 58.000 -0.561 0.000 1.330 524 F CB -0.106 38.507 39.000 -0.645 0.000 1.084 524 F HN 0.089 nan 8.300 nan 0.000 0.578 525 M N -0.771 118.817 119.600 -0.019 0.000 2.414 525 M HA 0.094 4.573 4.480 -0.001 0.000 0.251 525 M C 0.033 176.354 176.300 0.035 0.000 1.116 525 M CA 0.324 55.642 55.300 0.031 0.000 1.056 525 M CB -0.512 32.090 32.600 0.003 0.000 1.388 525 M HN -0.083 nan 8.290 nan 0.000 0.487 526 D N 2.031 122.437 120.400 0.010 0.000 2.533 526 D HA -0.102 4.537 4.640 -0.001 0.000 0.236 526 D C 1.040 177.394 176.300 0.090 0.000 1.137 526 D CA 0.584 54.603 54.000 0.033 0.000 0.867 526 D CB 1.078 41.890 40.800 0.019 0.000 1.170 526 D HN 0.047 nan 8.370 nan 0.000 0.474 527 E N 1.966 122.200 120.200 0.056 0.000 2.204 527 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 527 E C 1.438 178.078 176.600 0.067 0.000 0.990 527 E CA 1.477 57.907 56.400 0.050 0.000 0.821 527 E CB -0.094 29.622 29.700 0.026 0.000 0.750 527 E HN 0.562 nan 8.360 nan 0.000 0.477 528 T N -0.549 114.062 114.554 0.094 0.000 2.737 528 T HA -0.153 4.197 4.350 -0.001 0.000 0.265 528 T C 1.429 176.252 174.700 0.205 0.000 1.038 528 T CA 1.389 63.560 62.100 0.117 0.000 1.144 528 T CB -0.582 68.348 68.868 0.103 0.000 0.866 528 T HN 0.385 nan 8.240 nan 0.000 0.434 529 Y N 1.630 122.027 120.300 0.161 0.000 2.200 529 Y HA -0.035 4.514 4.550 -0.001 0.000 0.290 529 Y C 2.001 177.945 175.900 0.072 0.000 1.137 529 Y CA 1.088 59.291 58.100 0.171 0.000 1.163 529 Y CB -0.375 38.135 38.460 0.084 0.000 0.988 529 Y HN 0.099 nan 8.280 nan 0.000 0.518 530 L N -0.481 120.785 121.223 0.073 0.000 2.042 530 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 530 L C 2.480 179.262 176.870 -0.147 0.000 1.076 530 L CA 1.713 56.520 54.840 -0.056 0.000 0.749 530 L CB -0.565 41.505 42.059 0.018 0.000 0.893 530 L HN 0.353 nan 8.230 nan 0.000 0.432 531 M N -0.384 119.165 119.600 -0.085 0.000 2.175 531 M HA -0.151 4.329 4.480 -0.001 0.000 0.264 531 M C 2.562 178.768 176.300 -0.157 0.000 1.063 531 M CA 1.883 57.122 55.300 -0.102 0.000 1.119 531 M CB -0.401 32.173 32.600 -0.043 0.000 1.377 531 M HN 0.375 nan 8.290 nan 0.000 0.415 532 S N 0.296 115.918 115.700 -0.130 0.000 2.465 532 S HA -0.099 4.370 4.470 -0.001 0.000 0.241 532 S C 1.329 175.736 174.600 -0.321 0.000 1.000 532 S CA 1.197 59.335 58.200 -0.103 0.000 0.964 532 S CB -0.508 62.719 63.200 0.046 0.000 0.763 532 S HN 0.461 nan 8.310 nan 0.000 0.512 533 N N 1.049 119.420 118.700 -0.549 0.000 2.254 533 N HA 0.163 4.902 4.740 -0.001 0.000 0.190 533 N C -0.189 174.604 175.510 -1.194 0.000 1.107 533 N CA 0.103 52.577 53.050 -0.960 0.000 0.869 533 N CB 0.109 38.230 38.487 -0.609 0.000 0.983 533 N HN 0.467 nan 8.380 nan 0.000 0.487 534 R N 0.871 120.949 120.500 -0.704 0.000 2.408 534 R HA 0.189 4.528 4.340 -0.001 0.000 0.308 534 R C -0.685 175.402 176.300 -0.356 0.000 1.210 534 R CA -0.383 55.446 56.100 -0.451 0.000 1.115 534 R CB -0.349 29.811 30.300 -0.233 0.000 1.127 534 R HN -0.101 nan 8.270 nan 0.000 0.523 535 F N 2.453 122.375 119.950 -0.047 0.000 2.600 535 F HA 0.030 4.557 4.527 -0.001 0.000 0.345 535 F C 1.550 177.326 175.800 -0.039 0.000 1.271 535 F CA -0.616 57.369 58.000 -0.025 0.000 1.138 535 F CB 0.129 39.135 39.000 0.010 0.000 1.449 535 F HN 0.221 nan 8.300 nan 0.000 0.645 536 V N 1.983 121.944 119.914 0.078 0.000 2.688 536 V HA -0.184 3.935 4.120 -0.001 0.000 0.256 536 V C 0.621 176.716 176.094 0.003 0.000 1.084 536 V CA 1.119 63.425 62.300 0.010 0.000 1.103 536 V CB -0.528 31.280 31.823 -0.025 0.000 0.688 536 V HN 0.448 nan 8.190 nan 0.000 0.480 537 L N -0.131 121.088 121.223 -0.008 0.000 2.377 537 L HA 0.529 4.868 4.340 -0.001 0.000 0.270 537 L C -0.281 176.659 176.870 0.117 0.000 0.991 537 L CA 0.256 55.097 54.840 0.002 0.000 0.851 537 L CB 1.731 43.672 42.059 -0.197 0.000 1.218 537 L HN -0.049 nan 8.230 nan 0.000 0.420 538 S N 2.938 118.738 115.700 0.167 0.000 2.498 538 S HA 0.774 5.243 4.470 -0.001 0.000 0.324 538 S C -0.153 174.636 174.600 0.315 0.000 1.071 538 S CA -0.125 58.213 58.200 0.230 0.000 1.113 538 S CB 0.325 63.648 63.200 0.205 0.000 0.976 538 S HN 0.787 nan 8.310 nan 0.000 0.462 539 T N 1.166 115.935 114.554 0.357 0.000 2.926 539 T HA 0.891 5.240 4.350 -0.001 0.000 0.289 539 T C -0.449 174.494 174.700 0.404 0.000 1.054 539 T CA -0.600 61.737 62.100 0.396 0.000 1.015 539 T CB 1.616 70.722 68.868 0.398 0.000 1.167 539 T HN 0.932 nan 8.240 nan 0.000 0.526 540 S N 0.093 115.981 115.700 0.312 0.000 2.597 540 S HA 0.438 4.907 4.470 -0.001 0.000 0.274 540 S C -1.778 172.636 174.600 -0.309 0.000 1.132 540 S CA -0.973 57.308 58.200 0.135 0.000 0.835 540 S CB 1.648 65.013 63.200 0.274 0.000 1.092 540 S HN 1.137 nan 8.310 nan 0.000 0.457 541 Q N 1.168 120.759 119.800 -0.349 0.000 2.333 541 Q HA 0.692 5.031 4.340 -0.001 0.000 0.267 541 Q C -1.759 174.122 176.000 -0.198 0.000 1.012 541 Q CA -0.850 54.598 55.803 -0.591 0.000 0.824 541 Q CB 1.849 30.353 28.738 -0.391 0.000 1.290 541 Q HN 0.721 nan 8.270 nan 0.000 0.449 542 V N 6.578 126.401 119.914 -0.151 0.000 2.454 542 V HA 0.354 4.473 4.120 -0.001 0.000 0.267 542 V C -2.296 173.799 176.094 0.001 0.000 0.993 542 V CA -1.239 61.050 62.300 -0.019 0.000 0.836 542 V CB 1.035 32.888 31.823 0.049 0.000 1.055 542 V HN 0.739 nan 8.190 nan 0.000 0.452 543 P HA 0.458 nan 4.420 nan 0.000 0.278 543 P C -0.396 176.931 177.300 0.046 0.000 1.238 543 P CA 0.173 63.292 63.100 0.030 0.000 0.794 543 P CB 1.763 33.483 31.700 0.034 0.000 0.955 544 T N -2.702 111.885 114.554 0.056 0.000 2.923 544 T HA 0.387 4.737 4.350 -0.001 0.000 0.311 544 T C 1.032 175.764 174.700 0.054 0.000 1.183 544 T CA -0.325 61.811 62.100 0.060 0.000 1.020 544 T CB 1.018 69.934 68.868 0.080 0.000 1.165 544 T HN 0.427 nan 8.240 nan 0.000 0.482 545 T N -0.296 114.285 114.554 0.045 0.000 2.894 545 T HA 0.114 4.463 4.350 -0.001 0.000 0.258 545 T C 1.328 176.052 174.700 0.040 0.000 1.043 545 T CA 1.025 63.147 62.100 0.037 0.000 1.141 545 T CB -0.865 68.020 68.868 0.028 0.000 0.873 545 T HN 0.772 nan 8.240 nan 0.000 0.449 546 T N 1.984 116.563 114.554 0.041 0.000 2.905 546 T HA 0.048 4.397 4.350 -0.001 0.000 0.400 546 T C 0.767 175.509 174.700 0.071 0.000 1.098 546 T CA -0.057 62.070 62.100 0.045 0.000 1.095 546 T CB 0.126 69.013 68.868 0.032 0.000 1.281 546 T HN 0.456 nan 8.240 nan 0.000 0.515 547 E N 0.202 120.453 120.200 0.085 0.000 2.685 547 E HA 0.222 4.571 4.350 -0.001 0.000 0.208 547 E C 0.114 176.817 176.600 0.172 0.000 0.996 547 E CA -0.299 56.172 56.400 0.118 0.000 1.054 547 E CB -0.026 29.730 29.700 0.094 0.000 1.075 547 E HN 0.531 nan 8.360 nan 0.000 0.460 548 M N -0.238 119.460 119.600 0.163 0.000 2.706 548 M HA 0.653 5.132 4.480 -0.001 0.000 0.304 548 M C -0.899 175.533 176.300 0.219 0.000 1.217 548 M CA -0.842 54.537 55.300 0.132 0.000 0.922 548 M CB 1.260 33.954 32.600 0.156 0.000 1.637 548 M HN -0.069 nan 8.290 nan 0.000 0.492 549 F N -0.936 119.087 119.950 0.122 0.000 2.693 549 F HA 0.751 5.278 4.527 -0.001 0.000 0.309 549 F C -1.677 174.185 175.800 0.103 0.000 1.129 549 F CA -1.418 56.642 58.000 0.099 0.000 0.948 549 F CB 0.649 39.704 39.000 0.092 0.000 1.315 549 F HN 0.934 nan 8.300 nan 0.000 0.447 550 C N 2.121 121.636 119.300 0.358 0.000 2.397 550 C HA 0.956 5.415 4.460 -0.001 0.000 0.343 550 C C -0.189 175.017 174.990 0.359 0.000 1.188 550 C CA -0.253 58.923 59.018 0.263 0.000 1.992 550 C CB 0.198 28.056 27.740 0.197 0.000 2.358 550 C HN 1.336 nan 8.230 nan 0.000 0.518 551 C N 3.331 122.812 119.300 0.302 0.000 3.312 551 C HA 0.948 5.407 4.460 -0.001 0.000 0.332 551 C C -1.396 173.751 174.990 0.262 0.000 1.340 551 C CA -0.807 58.369 59.018 0.263 0.000 1.265 551 C CB 0.599 28.557 27.740 0.364 0.000 1.563 551 C HN 1.227 nan 8.230 nan 0.000 0.471 552 Y N -0.718 119.661 120.300 0.132 0.000 2.702 552 Y HA 0.764 5.313 4.550 -0.001 0.000 0.336 552 Y C -0.035 175.912 175.900 0.080 0.000 1.203 552 Y CA -0.429 57.713 58.100 0.070 0.000 1.072 552 Y CB 0.317 38.839 38.460 0.102 0.000 1.327 552 Y HN 1.332 nan 8.280 nan 0.000 0.456 553 G N 0.843 109.778 108.800 0.225 0.000 2.599 553 G HA2 0.577 4.537 3.960 -0.001 0.000 0.264 553 G HA3 0.577 4.537 3.960 -0.001 0.000 0.264 553 G C -2.910 172.041 174.900 0.086 0.000 1.200 553 G CA -1.772 43.373 45.100 0.074 0.000 0.896 553 G HN 0.487 nan 8.290 nan 0.000 0.536 554 P HA 0.158 nan 4.420 nan 0.000 0.273 554 P C 0.957 178.312 177.300 0.092 0.000 1.250 554 P CA -0.285 62.767 63.100 -0.080 0.000 0.793 554 P CB 0.975 32.465 31.700 -0.350 0.000 1.011 555 V N -1.697 118.275 119.914 0.097 0.000 3.621 555 V HA 0.225 4.344 4.120 -0.001 0.000 0.285 555 V C 0.388 176.524 176.094 0.071 0.000 1.346 555 V CA 0.129 62.472 62.300 0.072 0.000 1.104 555 V CB -0.416 31.409 31.823 0.003 0.000 0.913 555 V HN 0.352 nan 8.190 nan 0.000 0.432 556 V N -5.411 114.572 119.914 0.115 0.000 2.971 556 V HA 0.640 4.759 4.120 -0.001 0.000 0.309 556 V C -2.088 174.117 176.094 0.184 0.000 1.130 556 V CA -1.811 60.539 62.300 0.083 0.000 0.964 556 V CB 1.370 33.197 31.823 0.008 0.000 1.029 556 V HN -0.014 nan 8.190 nan 0.000 0.427 557 P HA -0.146 nan 4.420 nan 0.000 0.217 557 P C 0.658 178.051 177.300 0.155 0.000 1.148 557 P CA 1.994 65.160 63.100 0.110 0.000 0.834 557 P CB -0.036 31.639 31.700 -0.041 0.000 0.783 558 N N -1.279 117.446 118.700 0.042 0.000 2.389 558 N HA 0.162 4.901 4.740 -0.001 0.000 0.260 558 N C 0.343 175.782 175.510 -0.118 0.000 1.191 558 N CA -0.138 52.886 53.050 -0.043 0.000 0.885 558 N CB 0.042 38.498 38.487 -0.052 0.000 1.162 558 N HN -0.037 nan 8.380 nan 0.000 0.512 559 G N -0.607 108.127 108.800 -0.110 0.000 2.735 559 G HA2 0.606 4.565 3.960 -0.001 0.000 0.301 559 G HA3 0.606 4.565 3.960 -0.001 0.000 0.301 559 G C -1.653 173.054 174.900 -0.322 0.000 1.279 559 G CA -0.538 44.470 45.100 -0.154 0.000 1.019 559 G HN 0.140 nan 8.290 nan 0.000 0.497 560 Y N -1.393 118.835 120.300 -0.119 0.000 2.549 560 Y HA 0.605 5.154 4.550 -0.001 0.000 0.339 560 Y C 0.691 176.517 175.900 -0.123 0.000 1.053 560 Y CA -0.553 57.425 58.100 -0.203 0.000 1.105 560 Y CB 2.772 40.995 38.460 -0.395 0.000 1.258 560 Y HN 0.691 nan 8.280 nan 0.000 0.478 561 G N 0.560 109.396 108.800 0.060 0.000 2.574 561 G HA2 0.619 4.578 3.960 -0.001 0.000 0.306 561 G HA3 0.619 4.578 3.960 -0.001 0.000 0.306 561 G C -1.528 173.346 174.900 -0.042 0.000 1.334 561 G CA -0.712 44.380 45.100 -0.013 0.000 0.954 561 G HN 0.751 nan 8.290 nan 0.000 0.500 562 A N 1.755 124.593 122.820 0.030 0.000 2.363 562 A HA 0.561 4.880 4.320 -0.001 0.000 0.296 562 A C -0.545 177.162 177.584 0.205 0.000 1.237 562 A CA -0.544 51.605 52.037 0.187 0.000 0.773 562 A CB 0.778 20.005 19.000 0.379 0.000 1.153 562 A HN 0.984 nan 8.150 nan 0.000 0.473 563 C N 4.556 123.910 119.300 0.090 0.000 2.298 563 C HA 0.852 5.311 4.460 -0.001 0.000 0.323 563 C C -0.779 174.280 174.990 0.115 0.000 1.284 563 C CA -0.696 58.366 59.018 0.073 0.000 1.577 563 C CB -0.731 27.039 27.740 0.049 0.000 2.249 563 C HN 0.786 nan 8.230 nan 0.000 0.497 564 Y N 3.663 123.984 120.300 0.034 0.000 2.562 564 Y HA 0.650 5.199 4.550 -0.001 0.000 0.343 564 Y C -0.308 175.530 175.900 -0.103 0.000 1.025 564 Y CA -1.483 56.518 58.100 -0.165 0.000 1.082 564 Y CB 0.836 39.026 38.460 -0.450 0.000 1.264 564 Y HN 0.539 nan 8.280 nan 0.000 0.478 565 N N 3.482 122.170 118.700 -0.020 0.000 2.682 565 N HA 0.332 5.071 4.740 -0.001 0.000 0.252 565 N C -3.329 172.183 175.510 0.004 0.000 1.081 565 N CA -2.246 50.806 53.050 0.003 0.000 0.844 565 N CB 1.642 40.147 38.487 0.029 0.000 1.167 565 N HN 0.508 nan 8.380 nan 0.000 0.523 566 P HA 0.178 nan 4.420 nan 0.000 0.282 566 P C -0.526 176.799 177.300 0.042 0.000 1.274 566 P CA -0.165 62.964 63.100 0.048 0.000 0.770 566 P CB 1.414 33.179 31.700 0.109 0.000 0.867 567 Q N 3.977 123.793 119.800 0.028 0.000 2.427 567 Q HA 0.349 4.689 4.340 -0.001 0.000 0.232 567 Q C -1.667 174.357 176.000 0.041 0.000 1.018 567 Q CA -2.079 53.742 55.803 0.030 0.000 0.965 567 Q CB 0.128 28.876 28.738 0.016 0.000 1.232 567 Q HN 0.181 nan 8.270 nan 0.000 0.510 568 P HA -0.108 nan 4.420 nan 0.000 0.216 568 P C 0.309 177.646 177.300 0.062 0.000 1.153 568 P CA 1.491 64.618 63.100 0.045 0.000 0.848 568 P CB 0.495 32.214 31.700 0.032 0.000 0.787 569 E N -1.766 118.459 120.200 0.040 0.000 2.601 569 E HA 0.127 4.476 4.350 -0.001 0.000 0.219 569 E C 0.635 177.228 176.600 -0.012 0.000 0.964 569 E CA 0.454 56.875 56.400 0.036 0.000 1.050 569 E CB 0.384 30.090 29.700 0.009 0.000 1.068 569 E HN 0.301 nan 8.360 nan 0.000 0.496 570 T N -1.963 112.583 114.554 -0.014 0.000 2.841 570 T HA 0.768 5.118 4.350 -0.001 0.000 0.296 570 T C -0.479 174.214 174.700 -0.012 0.000 1.166 570 T CA -0.782 61.284 62.100 -0.056 0.000 1.007 570 T CB 1.745 70.565 68.868 -0.080 0.000 1.253 570 T HN -0.044 nan 8.240 nan 0.000 0.511 571 I N 1.592 122.155 120.570 -0.012 0.000 2.529 571 I HA 0.346 4.515 4.170 -0.001 0.000 0.284 571 I C -1.389 174.601 176.117 -0.211 0.000 1.088 571 I CA -0.928 60.311 61.300 -0.101 0.000 1.062 571 I CB 1.973 39.928 38.000 -0.075 0.000 1.218 571 I HN 0.526 nan 8.210 nan 0.000 0.442 572 L N 6.948 128.027 121.223 -0.239 0.000 2.281 572 L HA 0.509 4.849 4.340 -0.001 0.000 0.285 572 L C -1.243 175.462 176.870 -0.274 0.000 1.074 572 L CA 0.410 55.124 54.840 -0.209 0.000 0.817 572 L CB 0.382 42.358 42.059 -0.138 0.000 1.168 572 L HN 0.245 nan 8.230 nan 0.000 0.434 573 F N 4.067 123.990 119.950 -0.045 0.000 2.426 573 F HA 0.385 4.912 4.527 -0.001 0.000 0.348 573 F C 0.028 175.819 175.800 -0.015 0.000 1.124 573 F CA -0.333 57.700 58.000 0.054 0.000 1.008 573 F CB 1.243 40.312 39.000 0.115 0.000 1.139 573 F HN 0.323 nan 8.300 nan 0.000 0.452 574 C N 5.884 125.283 119.300 0.166 0.000 2.251 574 C HA 0.634 5.093 4.460 -0.001 0.000 0.323 574 C C 0.088 175.112 174.990 0.057 0.000 1.241 574 C CA -0.958 58.081 59.018 0.034 0.000 1.601 574 C CB -0.875 26.983 27.740 0.197 0.000 2.251 574 C HN 0.583 nan 8.230 nan 0.000 0.488 575 I N 3.962 124.469 120.570 -0.106 0.000 2.433 575 I HA 0.501 4.671 4.170 -0.001 0.000 0.292 575 I C 0.203 176.307 176.117 -0.021 0.000 1.001 575 I CA 0.271 61.581 61.300 0.016 0.000 1.119 575 I CB 1.707 39.785 38.000 0.129 0.000 1.289 575 I HN 0.662 nan 8.210 nan 0.000 0.438 576 S N 4.124 119.889 115.700 0.108 0.000 2.548 576 S HA 0.918 5.387 4.470 -0.001 0.000 0.286 576 S C -0.559 174.010 174.600 -0.052 0.000 1.098 576 S CA -0.503 57.763 58.200 0.111 0.000 0.930 576 S CB 2.120 65.418 63.200 0.163 0.000 1.070 576 S HN 0.741 nan 8.310 nan 0.000 0.480 577 S N 1.125 116.694 115.700 -0.218 0.000 2.672 577 S HA 0.752 5.222 4.470 -0.001 0.000 0.271 577 S C -1.541 172.746 174.600 -0.522 0.000 1.171 577 S CA -1.066 56.862 58.200 -0.454 0.000 0.817 577 S CB 0.288 63.258 63.200 -0.382 0.000 1.150 577 S HN 0.666 nan 8.310 nan 0.000 0.478 578 F N 0.742 120.597 119.950 -0.158 0.000 2.436 578 F HA 0.469 4.996 4.527 -0.001 0.000 0.340 578 F C 1.503 177.245 175.800 -0.096 0.000 1.113 578 F CA -0.710 57.219 58.000 -0.118 0.000 1.022 578 F CB 1.309 40.263 39.000 -0.076 0.000 1.128 578 F HN 0.798 nan 8.300 nan 0.000 0.466 579 H N -0.103 119.084 119.070 0.196 0.000 2.518 579 H HA -0.137 4.418 4.556 -0.001 0.000 0.289 579 H C 2.186 177.555 175.328 0.068 0.000 1.051 579 H CA 1.170 57.279 56.048 0.102 0.000 1.280 579 H CB 0.378 30.192 29.762 0.086 0.000 1.380 579 H HN 0.580 nan 8.280 nan 0.000 0.566 580 S N -0.323 115.487 115.700 0.183 0.000 2.447 580 S HA -0.103 4.366 4.470 -0.001 0.000 0.233 580 S C 0.887 175.518 174.600 0.051 0.000 1.006 580 S CA 0.221 58.466 58.200 0.076 0.000 0.957 580 S CB -0.280 62.920 63.200 -0.001 0.000 0.773 580 S HN 0.462 nan 8.310 nan 0.000 0.507 581 C N 2.376 121.715 119.300 0.065 0.000 2.225 581 C HA 0.765 5.224 4.460 -0.001 0.000 0.328 581 C C 1.756 176.754 174.990 0.013 0.000 1.187 581 C CA -0.716 58.312 59.018 0.017 0.000 1.665 581 C CB -0.550 27.185 27.740 -0.009 0.000 2.253 581 C HN 0.544 nan 8.230 nan 0.000 0.497 582 A N 4.356 127.184 122.820 0.013 0.000 2.076 582 A HA 0.023 4.343 4.320 -0.001 0.000 0.220 582 A C 2.220 179.813 177.584 0.015 0.000 1.160 582 A CA 2.010 54.060 52.037 0.022 0.000 0.653 582 A CB -0.370 18.638 19.000 0.014 0.000 0.801 582 A HN 1.307 nan 8.150 nan 0.000 0.455 583 A N -0.446 122.363 122.820 -0.019 0.000 2.014 583 A HA 0.190 4.509 4.320 -0.001 0.000 0.218 583 A C 1.574 179.145 177.584 -0.022 0.000 1.163 583 A CA 1.493 53.510 52.037 -0.034 0.000 0.652 583 A CB -0.820 18.117 19.000 -0.105 0.000 0.808 583 A HN 0.662 nan 8.150 nan 0.000 0.449 584 T N -2.784 111.716 114.554 -0.089 0.000 2.929 584 T HA 0.577 4.926 4.350 -0.001 0.000 0.284 584 T C -0.352 174.384 174.700 0.061 0.000 1.014 584 T CA -0.066 61.964 62.100 -0.118 0.000 1.051 584 T CB 1.598 70.101 68.868 -0.608 0.000 1.028 584 T HN 0.354 nan 8.240 nan 0.000 0.485 585 S N 0.578 116.433 115.700 0.259 0.000 2.653 585 S HA 0.356 4.825 4.470 -0.001 0.000 0.268 585 S C 0.875 175.672 174.600 0.328 0.000 1.153 585 S CA -0.683 57.651 58.200 0.225 0.000 1.036 585 S CB 0.947 64.247 63.200 0.166 0.000 1.103 585 S HN 0.712 nan 8.310 nan 0.000 0.466 586 S N 2.856 118.698 115.700 0.237 0.000 2.399 586 S HA -0.086 4.383 4.470 -0.001 0.000 0.231 586 S C 1.940 176.597 174.600 0.095 0.000 1.022 586 S CA 1.721 60.043 58.200 0.204 0.000 0.983 586 S CB -0.162 63.088 63.200 0.083 0.000 0.803 586 S HN 0.719 nan 8.310 nan 0.000 0.480 587 S N 1.501 117.233 115.700 0.054 0.000 2.355 587 S HA -0.025 4.444 4.470 -0.001 0.000 0.222 587 S C 1.860 176.423 174.600 -0.063 0.000 1.031 587 S CA 0.926 59.113 58.200 -0.021 0.000 0.993 587 S CB -0.178 63.021 63.200 -0.002 0.000 0.859 587 S HN 0.468 nan 8.310 nan 0.000 0.453 588 K N 0.174 120.571 120.400 -0.005 0.000 2.097 588 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 588 K C 1.831 178.371 176.600 -0.100 0.000 1.049 588 K CA 1.200 57.457 56.287 -0.049 0.000 0.933 588 K CB -0.268 32.231 32.500 -0.003 0.000 0.717 588 K HN 0.296 nan 8.250 nan 0.000 0.442 589 F N 1.440 121.279 119.950 -0.184 0.000 2.186 589 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 589 F C 2.108 177.695 175.800 -0.355 0.000 1.090 589 F CA 1.028 58.837 58.000 -0.319 0.000 1.307 589 F CB -0.235 38.459 39.000 -0.510 0.000 1.019 589 F HN -0.052 nan 8.300 nan 0.000 0.489 590 A N 0.007 122.614 122.820 -0.354 0.000 1.898 590 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 590 A C 2.139 179.273 177.584 -0.749 0.000 1.181 590 A CA 1.750 53.449 52.037 -0.563 0.000 0.620 590 A CB -0.686 18.054 19.000 -0.434 0.000 0.819 590 A HN 0.323 nan 8.150 nan 0.000 0.442 591 K N 0.581 120.661 120.400 -0.534 0.000 2.026 591 K HA -0.005 4.314 4.320 -0.001 0.000 0.208 591 K C 1.919 178.263 176.600 -0.425 0.000 1.048 591 K CA 1.862 57.882 56.287 -0.446 0.000 0.929 591 K CB -0.741 31.591 32.500 -0.280 0.000 0.713 591 K HN 0.296 nan 8.250 nan 0.000 0.439 592 A N 0.050 122.606 122.820 -0.439 0.000 2.070 592 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 592 A C 2.283 179.550 177.584 -0.529 0.000 1.159 592 A CA 1.673 53.449 52.037 -0.435 0.000 0.656 592 A CB -0.551 18.185 19.000 -0.439 0.000 0.800 592 A HN 0.162 nan 8.150 nan 0.000 0.453 593 V N -0.443 119.042 119.914 -0.715 0.000 2.346 593 V HA -0.200 3.920 4.120 -0.001 0.000 0.244 593 V C 2.463 178.228 176.094 -0.549 0.000 1.037 593 V CA 2.023 63.870 62.300 -0.754 0.000 1.029 593 V CB -0.444 30.738 31.823 -1.069 0.000 0.663 593 V HN 0.793 nan 8.190 nan 0.000 0.454 594 E N 0.413 120.354 120.200 -0.433 0.000 2.049 594 E HA -0.291 4.058 4.350 -0.001 0.000 0.198 594 E C 2.121 178.632 176.600 -0.148 0.000 1.007 594 E CA 1.989 58.284 56.400 -0.175 0.000 0.809 594 E CB -0.134 29.527 29.700 -0.065 0.000 0.749 594 E HN 0.700 nan 8.360 nan 0.000 0.450 595 E N -0.023 120.074 120.200 -0.172 0.000 2.110 595 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 595 E C 2.288 178.830 176.600 -0.098 0.000 0.988 595 E CA 1.137 57.474 56.400 -0.105 0.000 0.804 595 E CB -0.020 29.605 29.700 -0.125 0.000 0.745 595 E HN 0.156 nan 8.360 nan 0.000 0.458 596 S N 0.972 116.569 115.700 -0.172 0.000 2.368 596 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 596 S C 2.033 176.602 174.600 -0.053 0.000 1.029 596 S CA 0.649 58.776 58.200 -0.123 0.000 0.988 596 S CB -0.105 62.988 63.200 -0.178 0.000 0.838 596 S HN 0.179 nan 8.310 nan 0.000 0.462 597 L N 1.056 122.193 121.223 -0.143 0.000 2.083 597 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 597 L C 2.090 179.109 176.870 0.249 0.000 1.083 597 L CA 0.687 55.507 54.840 -0.032 0.000 0.752 597 L CB -0.524 41.086 42.059 -0.749 0.000 0.899 597 L HN 0.299 nan 8.230 nan 0.000 0.433 598 I N -0.130 120.545 120.570 0.175 0.000 2.252 598 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 598 I C 2.158 178.388 176.117 0.188 0.000 1.102 598 I CA 1.429 62.871 61.300 0.236 0.000 1.385 598 I CB -1.086 37.007 38.000 0.155 0.000 1.064 598 I HN 0.257 nan 8.210 nan 0.000 0.414 599 D N 0.512 120.987 120.400 0.126 0.000 2.117 599 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 599 D C 2.372 178.773 176.300 0.167 0.000 0.987 599 D CA 1.220 55.287 54.000 0.113 0.000 0.829 599 D CB -0.142 40.693 40.800 0.059 0.000 0.961 599 D HN 0.301 nan 8.370 nan 0.000 0.460 600 M N -0.159 119.564 119.600 0.205 0.000 2.229 600 M HA -0.064 4.415 4.480 -0.001 0.000 0.264 600 M C 2.258 178.765 176.300 0.346 0.000 1.063 600 M CA 0.841 56.272 55.300 0.219 0.000 1.114 600 M CB -0.044 32.586 32.600 0.050 0.000 1.387 600 M HN -0.098 nan 8.290 nan 0.000 0.420 601 R N 0.734 121.478 120.500 0.406 0.000 2.092 601 R HA -0.158 4.181 4.340 -0.001 0.000 0.231 601 R C 1.218 177.657 176.300 0.230 0.000 1.119 601 R CA 1.764 58.059 56.100 0.325 0.000 0.970 601 R CB -0.148 30.221 30.300 0.115 0.000 0.864 601 R HN 0.277 nan 8.270 nan 0.000 0.440 602 D N 0.778 121.285 120.400 0.178 0.000 2.117 602 D HA -0.129 4.511 4.640 -0.001 0.000 0.198 602 D C 2.018 178.395 176.300 0.129 0.000 0.982 602 D CA 1.028 55.105 54.000 0.128 0.000 0.828 602 D CB -0.187 40.675 40.800 0.103 0.000 0.967 602 D HN 0.248 nan 8.370 nan 0.000 0.464 603 L N 0.028 121.337 121.223 0.143 0.000 2.083 603 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 603 L C 2.299 179.235 176.870 0.110 0.000 1.083 603 L CA 0.692 55.604 54.840 0.120 0.000 0.752 603 L CB -0.305 41.833 42.059 0.132 0.000 0.899 603 L HN 0.130 nan 8.230 nan 0.000 0.433 604 C N -1.118 118.274 119.300 0.154 0.000 2.481 604 C HA -0.013 4.446 4.460 -0.001 0.000 0.275 604 C C 2.284 177.351 174.990 0.129 0.000 1.419 604 C CA 0.374 59.473 59.018 0.136 0.000 1.773 604 C CB -0.634 27.218 27.740 0.186 0.000 1.862 604 C HN 0.382 nan 8.230 nan 0.000 0.530 605 S N 0.632 116.422 115.700 0.149 0.000 2.583 605 S HA 0.265 4.734 4.470 -0.001 0.000 0.239 605 S C 1.150 175.796 174.600 0.077 0.000 0.966 605 S CA -0.109 58.163 58.200 0.120 0.000 0.973 605 S CB -0.065 63.211 63.200 0.126 0.000 0.794 605 S HN 0.491 nan 8.310 nan 0.000 0.463 606 L N 0.229 121.491 121.223 0.065 0.000 1.893 606 L HA 0.331 4.670 4.340 -0.001 0.000 0.218 606 L C 0.408 177.300 176.870 0.036 0.000 1.124 606 L CA 0.578 55.447 54.840 0.048 0.000 0.850 606 L CB -0.126 41.959 42.059 0.044 0.000 0.904 606 L HN 0.292 nan 8.230 nan 0.000 0.462 607 L N 0.000 121.240 121.223 0.028 0.000 2.949 607 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 607 L CA 0.000 54.852 54.840 0.020 0.000 0.813 607 L CB 0.000 42.071 42.059 0.020 0.000 0.961 607 L HN 0.000 nan 8.230 nan 0.000 0.502