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 3hxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKSTAEIRQA FLDFFHSKGH QVVASSSLVP HNDPTLLFTN AGMNQFKDVF DATA SEQUENCE LGLDKRNYSR ATTSQRCVRA GGKHNDLENV GYTARHHTFF EMLGNFSFGD DATA SEQUENCE YFKLDAILFA WLLLTSEKWF ALPKERLWVT VYESDDEAYE IWEKEVGIPR DATA SEQUENCE ERIIRIGDNK GAPYASDNFW QMGDTGPCGP CTEIFYDHGD HIWGGPPGSP DATA SEQUENCE EEDGDRYIEI WNIVFMQFNR QADGTMEPLP KPSVDTGMGL ERIAAVLQHV DATA SEQUENCE NSNYDIDLFR TLIQAVAKVT GATDLSNKSL RVIADHIRSC AFLIADGVMP DATA SEQUENCE SNENRGYVLR RIIRRAVRHG NMLGAKETFF YKLVGPLIDV MGSAGEDLKR DATA SEQUENCE QQAQVEQVLK TEEEQFARTL ERGLALLDEE LAKLSGDTLD GETAFRLYDT DATA SEQUENCE YGFPVDLTAD VCRERNIKVD EAGFEAAMEE QRRRAREASG F 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.225 58.200 0.042 0.000 1.107 1 S CB 0.000 63.234 63.200 0.057 0.000 0.593 2 K N 1.663 122.046 120.400 -0.029 0.000 2.326 2 K HA 0.457 4.777 4.320 -0.001 0.000 0.275 2 K C 0.740 177.314 176.600 -0.043 0.000 1.018 2 K CA -0.047 56.222 56.287 -0.030 0.000 0.962 2 K CB 0.819 33.296 32.500 -0.039 0.000 0.953 2 K HN 0.791 nan 8.250 nan 0.000 0.475 3 S N 1.296 116.982 115.700 -0.023 0.000 2.608 3 S HA 0.022 4.491 4.470 -0.001 0.000 0.261 3 S C 1.204 175.780 174.600 -0.040 0.000 1.314 3 S CA -0.464 57.720 58.200 -0.027 0.000 0.992 3 S CB 1.150 64.342 63.200 -0.014 0.000 0.935 3 S HN 0.571 nan 8.310 nan 0.000 0.564 4 T N 1.619 116.146 114.554 -0.045 0.000 2.720 4 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 4 T C 2.144 176.823 174.700 -0.035 0.000 1.037 4 T CA 1.652 63.720 62.100 -0.055 0.000 1.144 4 T CB -0.951 67.880 68.868 -0.062 0.000 0.864 4 T HN 0.812 nan 8.240 nan 0.000 0.444 5 A N 1.463 124.271 122.820 -0.020 0.000 1.902 5 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 5 A C 2.187 179.786 177.584 0.024 0.000 1.181 5 A CA 1.611 53.649 52.037 0.000 0.000 0.623 5 A CB -0.492 18.509 19.000 0.001 0.000 0.818 5 A HN 0.570 nan 8.150 nan 0.000 0.443 6 E N -0.434 119.781 120.200 0.024 0.000 2.106 6 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 6 E C 1.827 178.483 176.600 0.092 0.000 0.984 6 E CA 1.017 57.450 56.400 0.054 0.000 0.806 6 E CB -0.231 29.494 29.700 0.041 0.000 0.750 6 E HN 0.711 nan 8.360 nan 0.000 0.458 7 I N 0.728 121.326 120.570 0.047 0.000 2.202 7 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 7 I C 2.708 178.916 176.117 0.151 0.000 1.091 7 I CA 0.891 62.229 61.300 0.064 0.000 1.368 7 I CB -0.234 37.697 38.000 -0.113 0.000 1.058 7 I HN 0.026 nan 8.210 nan 0.000 0.410 8 R N 0.748 121.290 120.500 0.069 0.000 2.096 8 R HA -0.288 4.052 4.340 -0.001 0.000 0.240 8 R C 2.363 178.762 176.300 0.166 0.000 1.139 8 R CA 2.122 58.267 56.100 0.074 0.000 0.952 8 R CB -0.203 30.107 30.300 0.018 0.000 0.854 8 R HN 0.246 nan 8.270 nan 0.000 0.436 9 Q N 0.025 119.911 119.800 0.143 0.000 2.119 9 Q HA -0.019 4.320 4.340 -0.001 0.000 0.201 9 Q C 1.788 177.911 176.000 0.204 0.000 0.972 9 Q CA 1.981 57.873 55.803 0.148 0.000 0.847 9 Q CB -0.210 28.590 28.738 0.104 0.000 0.903 9 Q HN 0.441 nan 8.270 nan 0.000 0.433 10 A N -0.434 122.541 122.820 0.259 0.000 1.930 10 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 10 A C 1.994 179.736 177.584 0.264 0.000 1.175 10 A CA 1.265 53.496 52.037 0.323 0.000 0.627 10 A CB -0.977 18.291 19.000 0.447 0.000 0.815 10 A HN 0.564 nan 8.150 nan 0.000 0.443 11 F N 0.642 120.685 119.950 0.155 0.000 2.095 11 F HA -0.174 4.353 4.527 -0.001 0.000 0.298 11 F C 1.889 177.767 175.800 0.129 0.000 1.104 11 F CA 1.939 59.975 58.000 0.060 0.000 1.232 11 F CB -0.205 38.834 39.000 0.065 0.000 0.987 11 F HN 0.146 nan 8.300 nan 0.000 0.475 12 L N -0.147 121.263 121.223 0.311 0.000 2.093 12 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 12 L C 2.132 179.066 176.870 0.107 0.000 1.085 12 L CA 1.231 56.196 54.840 0.208 0.000 0.755 12 L CB -0.847 41.340 42.059 0.213 0.000 0.904 12 L HN 0.082 nan 8.230 nan 0.000 0.435 13 D N -0.130 120.340 120.400 0.118 0.000 2.117 13 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 13 D C 1.886 178.213 176.300 0.046 0.000 0.987 13 D CA 1.216 55.295 54.000 0.133 0.000 0.829 13 D CB -0.229 40.692 40.800 0.202 0.000 0.961 13 D HN 0.209 nan 8.370 nan 0.000 0.460 14 F N 0.513 120.262 119.950 -0.334 0.000 2.069 14 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 14 F C 2.043 177.360 175.800 -0.805 0.000 1.113 14 F CA 1.447 58.912 58.000 -0.891 0.000 1.214 14 F CB -0.416 37.652 39.000 -1.553 0.000 0.978 14 F HN -0.155 nan 8.300 nan 0.000 0.474 15 F N -0.393 119.230 119.950 -0.544 0.000 2.259 15 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 15 F C 2.541 178.126 175.800 -0.359 0.000 1.088 15 F CA 1.701 59.278 58.000 -0.707 0.000 1.358 15 F CB -1.172 37.328 39.000 -0.833 0.000 1.040 15 F HN 0.151 nan 8.300 nan 0.000 0.505 16 H N 0.051 119.057 119.070 -0.106 0.000 2.353 16 H HA -0.164 4.392 4.556 -0.001 0.000 0.300 16 H C 2.376 177.646 175.328 -0.097 0.000 1.090 16 H CA 1.957 57.980 56.048 -0.043 0.000 1.327 16 H CB -0.263 29.491 29.762 -0.012 0.000 1.383 16 H HN 0.153 nan 8.280 nan 0.000 0.508 17 S N -0.514 115.068 115.700 -0.196 0.000 2.474 17 S HA -0.068 4.402 4.470 -0.001 0.000 0.235 17 S C 1.368 175.772 174.600 -0.326 0.000 0.997 17 S CA 0.704 58.759 58.200 -0.241 0.000 0.949 17 S CB -0.028 63.094 63.200 -0.129 0.000 0.766 17 S HN 0.284 nan 8.310 nan 0.000 0.517 18 K N 0.975 121.121 120.400 -0.423 0.000 2.500 18 K HA 0.333 4.652 4.320 -0.001 0.000 0.206 18 K C 1.166 177.695 176.600 -0.117 0.000 1.034 18 K CA 0.405 56.485 56.287 -0.346 0.000 1.179 18 K CB -0.223 31.829 32.500 -0.747 0.000 0.884 18 K HN 0.549 nan 8.250 nan 0.000 0.493 19 G N 1.404 110.111 108.800 -0.155 0.000 2.143 19 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.249 19 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.249 19 G C -0.398 174.424 174.900 -0.130 0.000 0.981 19 G CA 0.033 45.043 45.100 -0.150 0.000 0.665 19 G HN 0.478 nan 8.290 nan 0.000 0.528 20 H N -0.040 118.959 119.070 -0.119 0.000 2.580 20 H HA 0.532 5.087 4.556 -0.001 0.000 0.322 20 H C 0.535 175.851 175.328 -0.020 0.000 1.082 20 H CA -0.067 55.954 56.048 -0.044 0.000 1.383 20 H CB 1.241 30.986 29.762 -0.029 0.000 1.450 20 H HN 0.328 nan 8.280 nan 0.000 0.505 21 Q N 2.569 122.371 119.800 0.003 0.000 2.271 21 Q HA 0.147 4.487 4.340 -0.001 0.000 0.273 21 Q C -0.975 174.994 176.000 -0.051 0.000 1.051 21 Q CA -0.228 55.507 55.803 -0.113 0.000 0.901 21 Q CB 0.321 28.720 28.738 -0.565 0.000 1.174 21 Q HN 0.505 nan 8.270 nan 0.000 0.385 22 V N 5.927 125.869 119.914 0.047 0.000 2.470 22 V HA 0.215 4.335 4.120 -0.001 0.000 0.276 22 V C -0.146 175.964 176.094 0.027 0.000 1.040 22 V CA -0.299 62.039 62.300 0.064 0.000 1.008 22 V CB 0.806 32.659 31.823 0.049 0.000 0.990 22 V HN 0.626 nan 8.190 nan 0.000 0.477 23 V N 4.399 124.368 119.914 0.092 0.000 2.628 23 V HA 0.710 4.829 4.120 -0.001 0.000 0.306 23 V C 0.534 176.706 176.094 0.130 0.000 1.045 23 V CA -0.815 61.559 62.300 0.123 0.000 0.905 23 V CB 1.839 33.822 31.823 0.265 0.000 0.997 23 V HN 0.971 nan 8.190 nan 0.000 0.436 24 A N 2.764 125.636 122.820 0.086 0.000 2.445 24 A HA 0.441 4.760 4.320 -0.001 0.000 0.242 24 A C 0.753 178.367 177.584 0.050 0.000 1.075 24 A CA 0.279 52.353 52.037 0.062 0.000 0.777 24 A CB 0.284 19.309 19.000 0.042 0.000 1.013 24 A HN 1.031 nan 8.150 nan 0.000 0.493 25 S N 1.249 116.972 115.700 0.038 0.000 2.558 25 S HA 0.249 4.719 4.470 -0.001 0.000 0.293 25 S C 0.903 175.495 174.600 -0.013 0.000 1.292 25 S CA 0.131 58.335 58.200 0.006 0.000 1.063 25 S CB -0.264 62.929 63.200 -0.011 0.000 0.831 25 S HN 1.652 nan 8.310 nan 0.000 0.499 26 S N 4.070 119.740 115.700 -0.049 0.000 2.634 26 S HA 0.409 4.879 4.470 -0.001 0.000 0.261 26 S C 0.480 175.074 174.600 -0.010 0.000 1.271 26 S CA -0.430 57.741 58.200 -0.049 0.000 0.985 26 S CB 0.950 64.093 63.200 -0.094 0.000 0.968 26 S HN 0.900 nan 8.310 nan 0.000 0.568 27 S N -0.437 115.271 115.700 0.013 0.000 2.580 27 S HA 0.169 4.638 4.470 -0.001 0.000 0.266 27 S C 1.050 175.682 174.600 0.053 0.000 1.354 27 S CA -0.629 57.600 58.200 0.049 0.000 1.008 27 S CB -0.421 62.816 63.200 0.062 0.000 0.898 27 S HN 0.641 nan 8.310 nan 0.000 0.555 28 L N 2.153 123.425 121.223 0.082 0.000 2.478 28 L HA 0.163 4.503 4.340 -0.001 0.000 0.223 28 L C -0.277 176.709 176.870 0.194 0.000 1.140 28 L CA 0.151 55.048 54.840 0.095 0.000 0.842 28 L CB 0.079 42.171 42.059 0.055 0.000 0.953 28 L HN 0.352 nan 8.230 nan 0.000 0.452 29 V N 1.051 121.070 119.914 0.174 0.000 2.376 29 V HA 0.328 4.447 4.120 -0.001 0.000 0.287 29 V C -2.093 174.085 176.094 0.140 0.000 1.015 29 V CA -1.508 60.917 62.300 0.208 0.000 0.834 29 V CB 1.394 33.343 31.823 0.210 0.000 1.001 29 V HN -0.015 nan 8.190 nan 0.000 0.428 30 P HA 0.247 nan 4.420 nan 0.000 0.275 30 P C -0.045 177.320 177.300 0.108 0.000 1.228 30 P CA -0.042 63.113 63.100 0.092 0.000 0.786 30 P CB 1.442 33.179 31.700 0.061 0.000 0.927 31 H N 1.992 121.074 119.070 0.020 0.000 2.553 31 H HA 0.201 4.757 4.556 -0.001 0.000 0.276 31 H C 0.440 175.773 175.328 0.009 0.000 0.979 31 H CA 0.857 56.914 56.048 0.016 0.000 1.268 31 H CB 0.328 30.097 29.762 0.011 0.000 1.450 31 H HN 0.389 nan 8.280 nan 0.000 0.527 32 N N 0.271 119.006 118.700 0.059 0.000 2.416 32 N HA 0.073 4.812 4.740 -0.001 0.000 0.267 32 N C -1.351 174.162 175.510 0.005 0.000 1.294 32 N CA -0.040 53.020 53.050 0.016 0.000 0.891 32 N CB 0.997 39.526 38.487 0.071 0.000 1.238 32 N HN 0.131 nan 8.380 nan 0.000 0.508 33 D N 0.159 120.557 120.400 -0.003 0.000 2.358 33 D HA 0.217 4.857 4.640 -0.001 0.000 0.253 33 D C -2.065 174.229 176.300 -0.012 0.000 1.288 33 D CA -1.984 52.018 54.000 0.004 0.000 0.950 33 D CB 1.609 42.423 40.800 0.024 0.000 1.197 33 D HN -0.050 nan 8.370 nan 0.000 0.550 34 P HA -0.047 nan 4.420 nan 0.000 0.225 34 P C 1.202 178.486 177.300 -0.025 0.000 1.148 34 P CA 0.954 64.037 63.100 -0.030 0.000 0.779 34 P CB 0.191 31.875 31.700 -0.028 0.000 0.780 35 T N -4.240 110.307 114.554 -0.013 0.000 3.100 35 T HA 0.122 4.472 4.350 -0.001 0.000 0.253 35 T C 0.427 175.119 174.700 -0.014 0.000 1.118 35 T CA -0.065 62.027 62.100 -0.012 0.000 1.058 35 T CB -0.417 68.451 68.868 -0.000 0.000 0.953 35 T HN -0.107 nan 8.240 nan 0.000 0.515 36 L N 1.777 122.992 121.223 -0.013 0.000 2.298 36 L HA 0.560 4.900 4.340 -0.001 0.000 0.284 36 L C 0.631 177.466 176.870 -0.058 0.000 1.013 36 L CA -1.049 53.788 54.840 -0.005 0.000 0.824 36 L CB 1.456 43.536 42.059 0.036 0.000 1.221 36 L HN 0.060 nan 8.230 nan 0.000 0.418 37 L N 5.251 126.403 121.223 -0.118 0.000 1.971 37 L HA 0.279 4.618 4.340 -0.001 0.000 0.208 37 L C -0.279 176.328 176.870 -0.438 0.000 1.083 37 L CA 1.677 56.310 54.840 -0.346 0.000 0.753 37 L CB -0.102 41.714 42.059 -0.406 0.000 0.893 37 L HN 0.479 nan 8.230 nan 0.000 0.436 38 F N -1.039 118.953 119.950 0.069 0.000 2.577 38 F HA 0.382 4.908 4.527 -0.001 0.000 0.318 38 F C 0.397 176.235 175.800 0.064 0.000 1.065 38 F CA -1.322 56.718 58.000 0.067 0.000 0.929 38 F CB 0.701 39.746 39.000 0.076 0.000 1.237 38 F HN -0.348 nan 8.300 nan 0.000 0.468 39 T N 2.107 116.812 114.554 0.251 0.000 2.822 39 T HA 0.030 4.379 4.350 -0.001 0.000 0.288 39 T C 0.813 175.574 174.700 0.103 0.000 0.991 39 T CA 0.213 62.390 62.100 0.128 0.000 1.176 39 T CB -0.156 68.740 68.868 0.047 0.000 0.951 39 T HN 0.654 nan 8.240 nan 0.000 0.526 40 N N 1.172 119.957 118.700 0.141 0.000 2.171 40 N HA 0.394 5.133 4.740 -0.001 0.000 0.212 40 N C -0.189 175.406 175.510 0.141 0.000 1.184 40 N CA -0.374 52.777 53.050 0.167 0.000 0.888 40 N CB 0.799 39.468 38.487 0.303 0.000 1.038 40 N HN 0.620 nan 8.380 nan 0.000 0.517 41 A N -1.240 121.650 122.820 0.116 0.000 2.612 41 A HA 0.702 5.022 4.320 -0.001 0.000 0.293 41 A C 0.934 178.568 177.584 0.084 0.000 1.075 41 A CA -0.471 51.623 52.037 0.095 0.000 0.680 41 A CB 0.631 19.741 19.000 0.183 0.000 1.279 41 A HN 0.027 nan 8.150 nan 0.000 0.411 42 G N 0.448 109.322 108.800 0.123 0.000 2.450 42 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.220 42 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.220 42 G C 1.182 176.264 174.900 0.303 0.000 1.130 42 G CA 1.913 47.182 45.100 0.282 0.000 0.760 42 G HN 1.164 nan 8.290 nan 0.000 0.557 43 M N 0.130 119.944 119.600 0.356 0.000 2.476 43 M HA 0.211 4.690 4.480 -0.001 0.000 0.262 43 M C 1.513 177.991 176.300 0.297 0.000 1.079 43 M CA 0.976 56.516 55.300 0.401 0.000 1.104 43 M CB -1.075 31.775 32.600 0.416 0.000 1.409 43 M HN 0.182 nan 8.290 nan 0.000 0.467 44 N N 1.416 120.221 118.700 0.176 0.000 2.061 44 N HA -0.268 4.471 4.740 -0.001 0.000 0.193 44 N C 1.707 177.218 175.510 0.002 0.000 1.030 44 N CA 1.789 54.911 53.050 0.120 0.000 0.856 44 N CB -0.372 38.170 38.487 0.091 0.000 1.023 44 N HN 0.807 nan 8.380 nan 0.000 0.424 45 Q N -0.134 119.546 119.800 -0.200 0.000 2.488 45 Q HA -0.039 4.301 4.340 -0.001 0.000 0.211 45 Q C 0.283 175.960 176.000 -0.538 0.000 0.967 45 Q CA 0.995 56.556 55.803 -0.404 0.000 0.926 45 Q CB -0.021 28.376 28.738 -0.567 0.000 0.992 45 Q HN 0.380 nan 8.270 nan 0.000 0.506 46 F N 0.492 120.425 119.950 -0.029 0.000 2.654 46 F HA 0.346 4.873 4.527 -0.000 0.000 0.303 46 F C 1.701 177.528 175.800 0.044 0.000 1.099 46 F CA -0.767 57.158 58.000 -0.124 0.000 1.270 46 F CB 0.318 39.190 39.000 -0.214 0.000 1.024 46 F HN -0.008 nan 8.300 nan 0.000 0.548 47 K N 0.940 121.500 120.400 0.266 0.000 2.044 47 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 47 K C 1.152 177.885 176.600 0.222 0.000 1.049 47 K CA 2.340 58.815 56.287 0.313 0.000 0.927 47 K CB -0.109 32.505 32.500 0.189 0.000 0.713 47 K HN 0.089 nan 8.250 nan 0.000 0.443 48 D N 0.106 120.558 120.400 0.087 0.000 2.219 48 D HA -0.092 4.547 4.640 -0.001 0.000 0.205 48 D C 1.881 178.161 176.300 -0.033 0.000 0.970 48 D CA 0.703 54.720 54.000 0.029 0.000 0.851 48 D CB 0.078 40.872 40.800 -0.010 0.000 0.943 48 D HN 0.080 nan 8.370 nan 0.000 0.488 49 V N 0.420 120.254 119.914 -0.134 0.000 2.307 49 V HA -0.211 3.909 4.120 -0.001 0.000 0.245 49 V C 2.047 178.014 176.094 -0.212 0.000 1.045 49 V CA 1.184 63.276 62.300 -0.346 0.000 1.024 49 V CB -0.646 30.663 31.823 -0.858 0.000 0.651 49 V HN 0.064 nan 8.190 nan 0.000 0.449 50 F N 0.028 120.009 119.950 0.052 0.000 2.202 50 F HA -0.115 4.411 4.527 -0.001 0.000 0.301 50 F C 2.064 177.910 175.800 0.076 0.000 1.082 50 F CA 1.293 59.370 58.000 0.129 0.000 1.313 50 F CB -0.668 38.446 39.000 0.190 0.000 1.024 50 F HN 0.059 nan 8.300 nan 0.000 0.495 51 L N -0.909 120.444 121.223 0.217 0.000 2.478 51 L HA 0.109 4.448 4.340 -0.001 0.000 0.223 51 L C 1.911 178.823 176.870 0.070 0.000 1.140 51 L CA 0.806 55.727 54.840 0.134 0.000 0.842 51 L CB -0.905 41.218 42.059 0.107 0.000 0.953 51 L HN 0.395 nan 8.230 nan 0.000 0.452 52 G N -0.077 108.742 108.800 0.032 0.000 2.143 52 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.249 52 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.249 52 G C 0.726 175.613 174.900 -0.022 0.000 0.981 52 G CA 0.359 45.455 45.100 -0.007 0.000 0.665 52 G HN 0.338 nan 8.290 nan 0.000 0.528 53 L N -0.507 120.704 121.223 -0.020 0.000 2.477 53 L HA 0.350 4.690 4.340 -0.001 0.000 0.220 53 L C 0.905 177.745 176.870 -0.049 0.000 1.106 53 L CA 0.710 55.536 54.840 -0.023 0.000 0.851 53 L CB 0.243 42.300 42.059 -0.004 0.000 0.994 53 L HN 0.279 nan 8.230 nan 0.000 0.462 54 D N -0.014 120.336 120.400 -0.083 0.000 2.671 54 D HA 0.344 4.983 4.640 -0.001 0.000 0.232 54 D C -1.038 175.155 176.300 -0.179 0.000 1.114 54 D CA -0.551 53.377 54.000 -0.119 0.000 0.858 54 D CB 2.005 42.730 40.800 -0.125 0.000 1.544 54 D HN -0.236 nan 8.370 nan 0.000 0.471 55 K N 2.236 122.526 120.400 -0.183 0.000 2.443 55 K HA 0.496 4.816 4.320 -0.001 0.000 0.252 55 K C -0.575 175.859 176.600 -0.276 0.000 0.933 55 K CA -0.841 55.310 56.287 -0.227 0.000 0.792 55 K CB 1.151 33.559 32.500 -0.154 0.000 1.185 55 K HN 0.295 nan 8.250 nan 0.000 0.425 56 R N 1.640 121.890 120.500 -0.416 0.000 2.700 56 R HA 0.269 4.609 4.340 -0.001 0.000 0.253 56 R C 0.575 176.618 176.300 -0.429 0.000 1.091 56 R CA -0.792 54.972 56.100 -0.561 0.000 1.104 56 R CB 0.297 29.900 30.300 -1.162 0.000 1.202 56 R HN 0.637 nan 8.270 nan 0.000 0.532 57 N N 0.427 118.908 118.700 -0.364 0.000 2.494 57 N HA -0.038 4.702 4.740 -0.001 0.000 0.182 57 N C -0.284 175.213 175.510 -0.021 0.000 1.076 57 N CA 0.656 53.635 53.050 -0.117 0.000 0.908 57 N CB -0.059 38.436 38.487 0.013 0.000 0.967 57 N HN 0.428 nan 8.380 nan 0.000 0.449 58 Y N -2.125 118.193 120.300 0.029 0.000 2.468 58 Y HA 0.559 5.108 4.550 -0.001 0.000 0.342 58 Y C 0.992 176.950 175.900 0.095 0.000 1.021 58 Y CA -1.388 56.743 58.100 0.052 0.000 1.079 58 Y CB 0.949 39.453 38.460 0.073 0.000 1.226 58 Y HN -0.124 nan 8.280 nan 0.000 0.460 59 S N 0.863 116.701 115.700 0.231 0.000 2.539 59 S HA 0.334 4.804 4.470 -0.001 0.000 0.221 59 S C -0.006 174.658 174.600 0.106 0.000 0.987 59 S CA -0.508 57.806 58.200 0.189 0.000 0.929 59 S CB -0.298 62.943 63.200 0.068 0.000 0.832 59 S HN 0.822 nan 8.310 nan 0.000 0.492 60 R N -0.189 120.369 120.500 0.097 0.000 2.626 60 R HA 0.871 5.210 4.340 -0.001 0.000 0.274 60 R C -1.276 175.017 176.300 -0.012 0.000 1.031 60 R CA -0.868 55.127 56.100 -0.175 0.000 0.898 60 R CB 1.306 31.354 30.300 -0.420 0.000 1.222 60 R HN 0.137 nan 8.270 nan 0.000 0.455 61 A N 0.840 123.681 122.820 0.035 0.000 2.593 61 A HA 0.833 5.152 4.320 -0.001 0.000 0.290 61 A C -1.271 176.469 177.584 0.260 0.000 1.126 61 A CA -0.759 51.350 52.037 0.120 0.000 0.695 61 A CB 2.449 21.476 19.000 0.046 0.000 1.290 61 A HN 0.703 nan 8.150 nan 0.000 0.414 62 T N 0.162 114.855 114.554 0.231 0.000 2.993 62 T HA 0.735 5.085 4.350 -0.001 0.000 0.312 62 T C -0.803 174.090 174.700 0.323 0.000 1.115 62 T CA 0.416 62.629 62.100 0.188 0.000 1.027 62 T CB 1.306 70.175 68.868 0.002 0.000 1.116 62 T HN 1.939 nan 8.240 nan 0.000 0.464 63 T N 0.263 115.063 114.554 0.409 0.000 2.864 63 T HA 0.699 5.048 4.350 -0.001 0.000 0.299 63 T C -0.842 173.979 174.700 0.201 0.000 1.166 63 T CA -0.812 61.485 62.100 0.329 0.000 1.007 63 T CB 1.786 70.893 68.868 0.399 0.000 1.219 63 T HN 0.505 nan 8.240 nan 0.000 0.506 64 S N 1.140 116.899 115.700 0.099 0.000 2.532 64 S HA 0.426 4.896 4.470 -0.001 0.000 0.318 64 S C -0.681 173.883 174.600 -0.060 0.000 1.083 64 S CA -0.539 57.642 58.200 -0.032 0.000 1.131 64 S CB 0.311 63.486 63.200 -0.041 0.000 0.973 64 S HN 0.772 nan 8.310 nan 0.000 0.468 65 Q N 4.144 123.884 119.800 -0.100 0.000 2.278 65 Q HA 0.368 4.707 4.340 -0.001 0.000 0.257 65 Q C 0.014 175.818 176.000 -0.328 0.000 0.928 65 Q CA -0.623 55.096 55.803 -0.140 0.000 0.932 65 Q CB 0.730 29.426 28.738 -0.071 0.000 1.221 65 Q HN 0.768 nan 8.270 nan 0.000 0.434 66 R N 2.022 122.312 120.500 -0.351 0.000 2.442 66 R HA 0.521 4.860 4.340 -0.001 0.000 0.291 66 R C -0.912 175.007 176.300 -0.636 0.000 1.069 66 R CA -0.393 55.326 56.100 -0.636 0.000 1.022 66 R CB 0.226 30.218 30.300 -0.513 0.000 0.976 66 R HN 0.529 nan 8.270 nan 0.000 0.443 67 C N 2.632 121.348 119.300 -0.974 0.000 2.634 67 C HA 0.612 5.071 4.460 -0.001 0.000 0.313 67 C C -0.490 174.156 174.990 -0.573 0.000 1.198 67 C CA -0.755 57.821 59.018 -0.736 0.000 1.605 67 C CB 1.979 29.096 27.740 -1.038 0.000 2.196 67 C HN 0.695 nan 8.230 nan 0.000 0.486 68 V N 2.739 122.556 119.914 -0.162 0.000 2.531 68 V HA 0.526 4.645 4.120 -0.001 0.000 0.301 68 V C -0.279 175.949 176.094 0.223 0.000 1.034 68 V CA -0.491 61.842 62.300 0.055 0.000 0.865 68 V CB 1.670 33.499 31.823 0.010 0.000 0.995 68 V HN 0.830 nan 8.190 nan 0.000 0.424 69 R N 3.817 124.506 120.500 0.315 0.000 2.396 69 R HA 0.659 4.999 4.340 -0.001 0.000 0.292 69 R C 0.121 176.588 176.300 0.278 0.000 1.240 69 R CA -0.131 56.171 56.100 0.338 0.000 1.270 69 R CB 1.408 31.953 30.300 0.408 0.000 1.108 69 R HN 0.777 nan 8.270 nan 0.000 0.573 70 A N 0.966 123.947 122.820 0.269 0.000 2.569 70 A HA 0.521 4.840 4.320 -0.001 0.000 0.284 70 A C 0.140 177.839 177.584 0.192 0.000 0.948 70 A CA -0.077 52.087 52.037 0.211 0.000 1.007 70 A CB 1.007 20.122 19.000 0.192 0.000 1.232 70 A HN 0.699 nan 8.150 nan 0.000 0.530 71 G N -2.369 106.539 108.800 0.178 0.000 2.325 71 G HA2 0.619 4.579 3.960 -0.001 0.000 0.297 71 G HA3 0.619 4.579 3.960 -0.001 0.000 0.297 71 G C 0.370 175.316 174.900 0.076 0.000 1.448 71 G CA 0.630 45.793 45.100 0.106 0.000 0.838 71 G HN 2.065 nan 8.290 nan 0.000 0.579 72 G N 0.178 108.989 108.800 0.019 0.000 2.539 72 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.256 72 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.256 72 G C 1.187 176.065 174.900 -0.036 0.000 1.233 72 G CA 1.068 46.163 45.100 -0.010 0.000 0.936 72 G HN 1.725 nan 8.290 nan 0.000 0.571 73 K N 0.085 120.432 120.400 -0.089 0.000 2.057 73 K HA -0.021 4.298 4.320 -0.001 0.000 0.207 73 K C 1.037 177.402 176.600 -0.391 0.000 1.049 73 K CA 2.017 58.136 56.287 -0.279 0.000 0.931 73 K CB -0.156 32.102 32.500 -0.403 0.000 0.714 73 K HN 0.613 nan 8.250 nan 0.000 0.440 74 H N 0.205 119.313 119.070 0.064 0.000 2.685 74 H HA 0.271 4.827 4.556 -0.001 0.000 0.307 74 H C -1.060 174.351 175.328 0.138 0.000 1.017 74 H CA -0.685 55.431 56.048 0.114 0.000 1.237 74 H CB 0.928 30.801 29.762 0.184 0.000 1.409 74 H HN 0.065 nan 8.280 nan 0.000 0.488 75 N N 2.719 121.534 118.700 0.191 0.000 2.549 75 N HA 0.079 4.819 4.740 -0.001 0.000 0.281 75 N C -0.634 174.946 175.510 0.117 0.000 1.084 75 N CA -0.392 52.749 53.050 0.152 0.000 0.862 75 N CB 1.144 39.687 38.487 0.095 0.000 1.333 75 N HN 0.436 nan 8.380 nan 0.000 0.523 76 D N 3.133 123.616 120.400 0.138 0.000 2.462 76 D HA 0.012 4.652 4.640 -0.001 0.000 0.221 76 D C 1.638 177.988 176.300 0.083 0.000 1.173 76 D CA -0.218 53.822 54.000 0.066 0.000 0.831 76 D CB 0.833 41.701 40.800 0.114 0.000 1.001 76 D HN 0.398 nan 8.370 nan 0.000 0.499 77 L N 1.519 122.810 121.223 0.113 0.000 2.043 77 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 77 L C 1.728 178.679 176.870 0.135 0.000 1.075 77 L CA 1.962 56.884 54.840 0.135 0.000 0.752 77 L CB -0.154 41.964 42.059 0.098 0.000 0.891 77 L HN -0.143 nan 8.230 nan 0.000 0.432 78 E N -0.471 119.772 120.200 0.071 0.000 2.482 78 E HA -0.066 4.284 4.350 -0.001 0.000 0.196 78 E C 1.634 178.266 176.600 0.052 0.000 1.047 78 E CA 0.337 56.771 56.400 0.057 0.000 0.869 78 E CB -0.408 29.284 29.700 -0.014 0.000 0.836 78 E HN 0.627 nan 8.360 nan 0.000 0.520 79 N N 0.383 119.094 118.700 0.018 0.000 2.416 79 N HA -0.029 4.710 4.740 -0.001 0.000 0.177 79 N C 0.426 176.051 175.510 0.192 0.000 1.036 79 N CA 0.132 53.183 53.050 0.001 0.000 0.901 79 N CB 0.430 38.682 38.487 -0.392 0.000 0.976 79 N HN -0.034 nan 8.380 nan 0.000 0.444 80 V N 0.999 121.036 119.914 0.205 0.000 2.540 80 V HA 0.186 4.306 4.120 -0.001 0.000 0.297 80 V C 1.537 177.665 176.094 0.056 0.000 1.024 80 V CA 1.051 63.467 62.300 0.193 0.000 1.105 80 V CB 0.250 32.231 31.823 0.263 0.000 0.938 80 V HN 0.614 nan 8.190 nan 0.000 0.482 81 G N 4.057 112.796 108.800 -0.102 0.000 2.225 81 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.254 81 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.254 81 G C 0.405 175.065 174.900 -0.401 0.000 0.988 81 G CA 0.677 45.559 45.100 -0.364 0.000 0.625 81 G HN 0.731 nan 8.290 nan 0.000 0.527 82 Y N 1.391 121.662 120.300 -0.048 0.000 2.481 82 Y HA 0.391 4.940 4.550 -0.001 0.000 0.258 82 Y C 1.842 177.744 175.900 0.004 0.000 1.103 82 Y CA 1.140 59.223 58.100 -0.029 0.000 1.287 82 Y CB 0.812 39.260 38.460 -0.020 0.000 1.108 82 Y HN 0.522 nan 8.280 nan 0.000 0.529 83 T N -3.851 110.805 114.554 0.169 0.000 2.901 83 T HA 0.681 5.031 4.350 -0.001 0.000 0.293 83 T C 0.757 175.515 174.700 0.097 0.000 1.084 83 T CA -0.413 61.778 62.100 0.152 0.000 1.008 83 T CB 1.855 70.891 68.868 0.281 0.000 1.170 83 T HN -0.053 nan 8.240 nan 0.000 0.509 84 A N 0.520 123.365 122.820 0.043 0.000 2.238 84 A HA 0.209 4.528 4.320 -0.001 0.000 0.208 84 A C 1.982 179.509 177.584 -0.095 0.000 1.177 84 A CA 0.544 52.596 52.037 0.025 0.000 0.804 84 A CB -0.568 18.408 19.000 -0.039 0.000 0.823 84 A HN 0.885 nan 8.150 nan 0.000 0.482 85 R N -1.778 118.612 120.500 -0.183 0.000 2.469 85 R HA 0.226 4.566 4.340 -0.001 0.000 0.250 85 R C -0.642 175.283 176.300 -0.625 0.000 0.909 85 R CA -0.238 55.619 56.100 -0.406 0.000 1.050 85 R CB -0.106 29.963 30.300 -0.385 0.000 1.256 85 R HN 0.463 nan 8.270 nan 0.000 0.550 86 H N 1.200 120.077 119.070 -0.322 0.000 2.459 86 H HA 0.432 4.988 4.556 -0.001 0.000 0.332 86 H C -0.586 174.545 175.328 -0.327 0.000 1.094 86 H CA -0.505 55.368 56.048 -0.291 0.000 1.224 86 H CB 0.956 30.676 29.762 -0.070 0.000 1.449 86 H HN 0.110 nan 8.280 nan 0.000 0.484 87 H N 0.158 119.309 119.070 0.135 0.000 2.797 87 H HA 0.152 4.707 4.556 -0.001 0.000 0.362 87 H C 0.818 176.326 175.328 0.301 0.000 1.183 87 H CA -0.359 55.832 56.048 0.237 0.000 1.197 87 H CB 1.602 31.521 29.762 0.262 0.000 1.835 87 H HN 0.748 nan 8.280 nan 0.000 0.567 88 T N -1.638 113.216 114.554 0.500 0.000 2.781 88 T HA 0.004 4.353 4.350 -0.001 0.000 0.252 88 T C 0.786 175.764 174.700 0.463 0.000 1.039 88 T CA 0.322 62.665 62.100 0.404 0.000 1.147 88 T CB -0.108 68.934 68.868 0.291 0.000 0.865 88 T HN 0.296 nan 8.240 nan 0.000 0.423 89 F N 3.338 123.467 119.950 0.298 0.000 2.408 89 F HA 0.560 5.086 4.527 -0.001 0.000 0.344 89 F C -0.962 174.996 175.800 0.263 0.000 1.112 89 F CA -1.993 56.103 58.000 0.161 0.000 1.096 89 F CB 0.861 39.880 39.000 0.033 0.000 1.129 89 F HN 0.334 nan 8.300 nan 0.000 0.486 90 F N 2.151 121.766 119.950 -0.559 0.000 2.713 90 F HA 0.543 5.070 4.527 -0.001 0.000 0.311 90 F C -1.763 173.682 175.800 -0.593 0.000 1.141 90 F CA -1.242 56.537 58.000 -0.368 0.000 0.939 90 F CB 1.112 40.108 39.000 -0.007 0.000 1.325 90 F HN 0.346 nan 8.300 nan 0.000 0.453 91 E N 2.404 122.407 120.200 -0.328 0.000 2.197 91 E HA 0.373 4.722 4.350 -0.001 0.000 0.281 91 E C -1.179 175.296 176.600 -0.210 0.000 0.995 91 E CA -0.867 55.299 56.400 -0.391 0.000 0.808 91 E CB 2.084 31.631 29.700 -0.255 0.000 1.093 91 E HN 0.687 nan 8.360 nan 0.000 0.394 92 M N 4.872 124.287 119.600 -0.308 0.000 2.101 92 M HA 0.291 4.770 4.480 -0.001 0.000 0.340 92 M C -1.413 174.714 176.300 -0.289 0.000 1.057 92 M CA -0.598 54.589 55.300 -0.189 0.000 0.984 92 M CB 0.450 32.974 32.600 -0.126 0.000 1.560 92 M HN 0.403 nan 8.290 nan 0.000 0.435 93 L N 5.171 126.086 121.223 -0.512 0.000 2.313 93 L HA 0.619 4.959 4.340 -0.001 0.000 0.282 93 L C 0.491 176.922 176.870 -0.731 0.000 1.092 93 L CA -0.488 53.785 54.840 -0.946 0.000 0.831 93 L CB 0.594 41.552 42.059 -1.836 0.000 1.159 93 L HN 0.825 nan 8.230 nan 0.000 0.442 94 G N 2.910 111.546 108.800 -0.272 0.000 2.571 94 G HA2 0.485 4.444 3.960 -0.001 0.000 0.304 94 G HA3 0.485 4.444 3.960 -0.001 0.000 0.304 94 G C -1.429 173.176 174.900 -0.491 0.000 1.314 94 G CA -0.639 44.281 45.100 -0.300 0.000 0.975 94 G HN 0.621 nan 8.290 nan 0.000 0.485 95 N N -0.242 117.921 118.700 -0.894 0.000 2.272 95 N HA 0.695 5.435 4.740 -0.001 0.000 0.305 95 N C -1.780 173.103 175.510 -1.046 0.000 1.103 95 N CA -0.616 51.784 53.050 -1.084 0.000 0.791 95 N CB 2.440 39.912 38.487 -1.692 0.000 1.356 95 N HN 0.234 nan 8.380 nan 0.000 0.486 96 F N -0.328 119.499 119.950 -0.206 0.000 2.569 96 F HA 0.412 4.938 4.527 -0.001 0.000 0.312 96 F C 0.281 175.672 175.800 -0.683 0.000 1.109 96 F CA -0.898 56.857 58.000 -0.408 0.000 0.919 96 F CB 2.307 40.904 39.000 -0.672 0.000 1.211 96 F HN 0.472 nan 8.300 nan 0.000 0.446 97 S N 3.118 118.497 115.700 -0.534 0.000 2.530 97 S HA 0.615 5.085 4.470 -0.001 0.000 0.322 97 S C -1.114 173.162 174.600 -0.541 0.000 1.085 97 S CA -0.448 57.316 58.200 -0.728 0.000 1.096 97 S CB 0.001 62.555 63.200 -1.076 0.000 0.988 97 S HN 0.471 nan 8.310 nan 0.000 0.466 98 F N 3.684 123.522 119.950 -0.187 0.000 2.359 98 F HA 0.433 4.959 4.527 -0.001 0.000 0.355 98 F C 1.568 177.283 175.800 -0.141 0.000 1.132 98 F CA -0.344 57.529 58.000 -0.212 0.000 1.246 98 F CB 0.581 39.403 39.000 -0.298 0.000 1.569 98 F HN 0.909 nan 8.300 nan 0.000 0.561 99 G N 1.256 110.067 108.800 0.020 0.000 2.249 99 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.273 99 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.273 99 G C 0.346 175.219 174.900 -0.045 0.000 1.036 99 G CA 0.621 45.703 45.100 -0.029 0.000 0.824 99 G HN 0.562 nan 8.290 nan 0.000 0.504 100 D N -0.536 119.809 120.400 -0.091 0.000 2.685 100 D HA 0.225 4.864 4.640 -0.001 0.000 0.254 100 D C 1.294 177.608 176.300 0.024 0.000 1.414 100 D CA 0.730 54.698 54.000 -0.054 0.000 1.145 100 D CB 0.134 40.870 40.800 -0.106 0.000 0.941 100 D HN 0.473 nan 8.370 nan 0.000 0.250 101 Y N -1.170 119.188 120.300 0.096 0.000 2.480 101 Y HA 0.534 5.083 4.550 -0.001 0.000 0.323 101 Y C -0.170 175.884 175.900 0.257 0.000 1.267 101 Y CA -1.077 57.105 58.100 0.136 0.000 1.336 101 Y CB 0.376 38.918 38.460 0.137 0.000 1.361 101 Y HN 0.098 nan 8.280 nan 0.000 0.518 102 F N -0.140 119.937 119.950 0.212 0.000 3.345 102 F HA 0.438 4.964 4.527 -0.001 0.000 0.253 102 F C 1.373 177.231 175.800 0.097 0.000 1.576 102 F CA -1.362 56.693 58.000 0.092 0.000 0.970 102 F CB 0.370 39.358 39.000 -0.019 0.000 1.808 102 F HN 0.476 nan 8.300 nan 0.000 0.354 103 K N 0.307 120.325 120.400 -0.637 0.000 1.991 103 K HA -0.170 4.150 4.320 -0.001 0.000 0.212 103 K C 1.692 178.079 176.600 -0.355 0.000 1.049 103 K CA 2.125 57.914 56.287 -0.830 0.000 0.932 103 K CB -0.726 31.055 32.500 -1.198 0.000 0.717 103 K HN 0.332 nan 8.250 nan 0.000 0.441 104 L N 2.014 123.071 121.223 -0.278 0.000 2.017 104 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 104 L C 1.627 178.335 176.870 -0.269 0.000 1.073 104 L CA 1.966 56.644 54.840 -0.269 0.000 0.745 104 L CB -0.535 41.399 42.059 -0.209 0.000 0.894 104 L HN 0.148 nan 8.230 nan 0.000 0.432 105 D N -0.334 119.936 120.400 -0.217 0.000 2.178 105 D HA -0.097 4.542 4.640 -0.001 0.000 0.202 105 D C 2.129 178.187 176.300 -0.404 0.000 0.974 105 D CA 1.301 55.045 54.000 -0.427 0.000 0.841 105 D CB 0.073 40.601 40.800 -0.453 0.000 0.953 105 D HN 0.515 nan 8.370 nan 0.000 0.478 106 A N 1.001 123.835 122.820 0.022 0.000 1.877 106 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 106 A C 2.350 179.924 177.584 -0.016 0.000 1.186 106 A CA 0.832 52.998 52.037 0.214 0.000 0.620 106 A CB -0.672 18.536 19.000 0.346 0.000 0.822 106 A HN 0.160 nan 8.150 nan 0.000 0.443 107 I N -0.282 120.187 120.570 -0.170 0.000 2.226 107 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 107 I C 2.369 178.311 176.117 -0.292 0.000 1.100 107 I CA 1.072 62.145 61.300 -0.378 0.000 1.374 107 I CB -0.294 37.243 38.000 -0.771 0.000 1.057 107 I HN 0.303 nan 8.210 nan 0.000 0.413 108 L N -0.419 120.631 121.223 -0.289 0.000 2.046 108 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 108 L C 2.546 179.384 176.870 -0.052 0.000 1.077 108 L CA 1.583 56.306 54.840 -0.195 0.000 0.747 108 L CB -0.656 41.216 42.059 -0.311 0.000 0.896 108 L HN 0.164 nan 8.230 nan 0.000 0.432 109 F N 0.029 119.949 119.950 -0.051 0.000 2.095 109 F HA -0.295 4.232 4.527 -0.001 0.000 0.298 109 F C 2.687 178.453 175.800 -0.057 0.000 1.104 109 F CA 0.812 58.825 58.000 0.021 0.000 1.232 109 F CB -0.330 38.752 39.000 0.136 0.000 0.987 109 F HN 0.072 nan 8.300 nan 0.000 0.475 110 A N 0.060 122.899 122.820 0.032 0.000 1.877 110 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 110 A C 2.111 179.702 177.584 0.011 0.000 1.186 110 A CA 1.323 53.146 52.037 -0.356 0.000 0.620 110 A CB -1.489 16.964 19.000 -0.912 0.000 0.822 110 A HN 0.716 nan 8.150 nan 0.000 0.443 111 W N 0.086 121.355 121.300 -0.051 0.000 2.363 111 W HA -0.168 4.492 4.660 -0.001 0.000 0.296 111 W C 1.772 178.306 176.519 0.025 0.000 1.212 111 W CA 1.660 59.046 57.345 0.068 0.000 1.260 111 W CB -0.175 29.347 29.460 0.103 0.000 1.131 111 W HN 0.359 nan 8.180 nan 0.000 0.530 112 L N 1.076 122.340 121.223 0.068 0.000 1.994 112 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 112 L C 2.558 179.261 176.870 -0.278 0.000 1.071 112 L CA 1.869 56.693 54.840 -0.027 0.000 0.745 112 L CB -1.526 40.607 42.059 0.123 0.000 0.892 112 L HN 0.016 nan 8.230 nan 0.000 0.431 113 L N -0.888 119.921 121.223 -0.690 0.000 2.042 113 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 113 L C 2.274 178.844 176.870 -0.500 0.000 1.076 113 L CA 1.879 56.024 54.840 -1.159 0.000 0.749 113 L CB -0.628 40.464 42.059 -1.611 0.000 0.893 113 L HN 0.296 nan 8.230 nan 0.000 0.432 114 L N -1.209 119.905 121.223 -0.182 0.000 2.072 114 L HA -0.125 4.215 4.340 -0.001 0.000 0.205 114 L C 2.129 178.932 176.870 -0.111 0.000 1.079 114 L CA 1.792 56.633 54.840 0.002 0.000 0.752 114 L CB -0.850 41.243 42.059 0.056 0.000 0.906 114 L HN 0.552 nan 8.230 nan 0.000 0.436 115 T N -5.810 108.553 114.554 -0.319 0.000 2.975 115 T HA 0.071 4.421 4.350 -0.001 0.000 0.257 115 T C 0.905 175.511 174.700 -0.158 0.000 1.003 115 T CA -0.118 61.768 62.100 -0.357 0.000 0.932 115 T CB 0.221 68.582 68.868 -0.846 0.000 1.087 115 T HN 0.054 nan 8.240 nan 0.000 0.512 116 S N 2.077 117.741 115.700 -0.060 0.000 2.562 116 S HA 0.054 4.524 4.470 -0.001 0.000 0.281 116 S C 1.538 176.175 174.600 0.061 0.000 1.333 116 S CA -0.037 58.200 58.200 0.061 0.000 1.052 116 S CB 0.754 64.092 63.200 0.229 0.000 0.884 116 S HN 0.645 nan 8.310 nan 0.000 0.506 117 E N 3.781 123.999 120.200 0.031 0.000 2.209 117 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 117 E C 1.260 177.832 176.600 -0.046 0.000 0.993 117 E CA 1.191 57.593 56.400 0.003 0.000 0.819 117 E CB -0.143 29.555 29.700 -0.002 0.000 0.745 117 E HN 0.715 nan 8.360 nan 0.000 0.477 118 K N -0.649 119.694 120.400 -0.095 0.000 2.365 118 K HA 0.011 4.330 4.320 -0.001 0.000 0.197 118 K C 0.428 176.672 176.600 -0.594 0.000 1.042 118 K CA 0.806 56.887 56.287 -0.343 0.000 0.987 118 K CB 0.092 32.344 32.500 -0.413 0.000 0.779 118 K HN 0.211 nan 8.250 nan 0.000 0.484 119 W N -1.026 120.244 121.300 -0.049 0.000 3.988 119 W HA 0.216 4.875 4.660 -0.001 0.000 0.643 119 W C 1.204 177.742 176.519 0.032 0.000 3.058 119 W CA -0.838 56.436 57.345 -0.117 0.000 1.070 119 W CB -0.599 28.655 29.460 -0.344 0.000 2.559 119 W HN -0.297 nan 8.180 nan 0.000 0.489 120 F N 1.127 121.180 119.950 0.172 0.000 2.407 120 F HA 0.172 4.699 4.527 -0.001 0.000 0.299 120 F C 1.893 177.684 175.800 -0.015 0.000 1.097 120 F CA 0.789 58.809 58.000 0.032 0.000 1.422 120 F CB -1.579 37.405 39.000 -0.027 0.000 1.067 120 F HN 0.245 nan 8.300 nan 0.000 0.539 121 A N 0.244 123.160 122.820 0.160 0.000 2.783 121 A HA -0.235 4.085 4.320 -0.001 0.000 0.292 121 A C 0.208 177.815 177.584 0.038 0.000 1.495 121 A CA 0.059 52.135 52.037 0.065 0.000 0.787 121 A CB -2.649 16.388 19.000 0.061 0.000 1.017 121 A HN 0.131 nan 8.150 nan 0.000 0.516 122 L N 0.899 122.132 121.223 0.016 0.000 2.456 122 L HA 0.336 4.675 4.340 -0.001 0.000 0.272 122 L C -1.383 175.503 176.870 0.027 0.000 1.189 122 L CA -1.127 53.721 54.840 0.013 0.000 0.846 122 L CB -0.111 41.946 42.059 -0.004 0.000 1.111 122 L HN 0.313 nan 8.230 nan 0.000 0.475 123 P HA 0.034 nan 4.420 nan 0.000 0.264 123 P C -0.007 177.347 177.300 0.090 0.000 1.229 123 P CA -0.033 63.123 63.100 0.094 0.000 0.780 123 P CB 0.356 32.130 31.700 0.123 0.000 0.808 124 K N 2.826 123.264 120.400 0.062 0.000 2.103 124 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 124 K C 1.847 178.547 176.600 0.167 0.000 1.048 124 K CA 1.433 57.796 56.287 0.128 0.000 0.930 124 K CB -0.011 32.624 32.500 0.225 0.000 0.716 124 K HN 0.565 nan 8.250 nan 0.000 0.444 125 E N 1.317 121.575 120.200 0.097 0.000 2.333 125 E HA -0.211 4.138 4.350 -0.001 0.000 0.198 125 E C 1.227 177.845 176.600 0.031 0.000 1.007 125 E CA 1.155 57.581 56.400 0.042 0.000 0.845 125 E CB -0.124 29.593 29.700 0.029 0.000 0.766 125 E HN 0.324 nan 8.360 nan 0.000 0.507 126 R N 0.352 120.885 120.500 0.055 0.000 2.334 126 R HA 0.333 4.673 4.340 -0.001 0.000 0.216 126 R C 0.318 176.700 176.300 0.136 0.000 0.905 126 R CA -0.114 55.985 56.100 -0.002 0.000 1.064 126 R CB 0.292 30.435 30.300 -0.262 0.000 1.046 126 R HN 0.097 nan 8.270 nan 0.000 0.508 127 L N 0.774 122.129 121.223 0.221 0.000 2.295 127 L HA 0.365 4.705 4.340 -0.001 0.000 0.285 127 L C -0.859 176.169 176.870 0.263 0.000 1.035 127 L CA -0.693 54.358 54.840 0.351 0.000 0.806 127 L CB 0.865 43.165 42.059 0.402 0.000 1.214 127 L HN -0.081 nan 8.230 nan 0.000 0.426 128 W N 2.882 124.260 121.300 0.130 0.000 2.706 128 W HA 0.691 5.351 4.660 -0.001 0.000 0.346 128 W C -0.564 175.935 176.519 -0.032 0.000 1.071 128 W CA -0.738 56.616 57.345 0.015 0.000 1.206 128 W CB 1.839 31.307 29.460 0.013 0.000 1.413 128 W HN 0.180 nan 8.180 nan 0.000 0.542 129 V N -0.650 119.250 119.914 -0.023 0.000 2.876 129 V HA 0.924 5.044 4.120 -0.001 0.000 0.312 129 V C -0.391 175.661 176.094 -0.070 0.000 1.085 129 V CA -0.991 61.176 62.300 -0.222 0.000 0.945 129 V CB 1.180 32.330 31.823 -1.122 0.000 1.017 129 V HN 0.594 nan 8.190 nan 0.000 0.428 130 T N 0.942 115.548 114.554 0.086 0.000 2.885 130 T HA 0.871 5.220 4.350 -0.001 0.000 0.285 130 T C -0.270 174.556 174.700 0.210 0.000 1.019 130 T CA -0.288 61.899 62.100 0.146 0.000 1.010 130 T CB 1.502 70.508 68.868 0.229 0.000 1.022 130 T HN 1.994 nan 8.240 nan 0.000 0.466 131 V N 0.081 120.150 119.914 0.259 0.000 3.001 131 V HA 0.656 4.775 4.120 -0.001 0.000 0.314 131 V C -0.814 175.515 176.094 0.392 0.000 1.099 131 V CA -1.522 60.993 62.300 0.359 0.000 0.989 131 V CB 1.402 33.468 31.823 0.406 0.000 1.040 131 V HN 0.881 nan 8.190 nan 0.000 0.434 132 Y N 1.479 121.943 120.300 0.274 0.000 2.620 132 Y HA 0.170 4.720 4.550 -0.001 0.000 0.330 132 Y C 1.713 177.742 175.900 0.215 0.000 1.186 132 Y CA 0.503 58.758 58.100 0.259 0.000 1.467 132 Y CB 0.938 39.593 38.460 0.324 0.000 1.262 132 Y HN 1.058 nan 8.280 nan 0.000 0.550 133 E N 1.909 122.063 120.200 -0.076 0.000 2.114 133 E HA -0.253 4.096 4.350 -0.001 0.000 0.199 133 E C 1.620 178.155 176.600 -0.109 0.000 1.008 133 E CA 1.965 58.304 56.400 -0.101 0.000 0.810 133 E CB 0.062 29.660 29.700 -0.170 0.000 0.739 133 E HN 0.718 nan 8.360 nan 0.000 0.456 134 S N -0.337 115.228 115.700 -0.225 0.000 2.593 134 S HA -0.038 4.431 4.470 -0.001 0.000 0.217 134 S C 0.633 175.287 174.600 0.089 0.000 0.966 134 S CA 0.100 58.255 58.200 -0.074 0.000 0.914 134 S CB 0.317 63.458 63.200 -0.099 0.000 0.776 134 S HN 0.108 nan 8.310 nan 0.000 0.523 135 D N 2.400 122.911 120.400 0.185 0.000 2.558 135 D HA 0.195 4.835 4.640 -0.001 0.000 0.221 135 D C 0.074 176.493 176.300 0.198 0.000 1.143 135 D CA -0.190 53.961 54.000 0.253 0.000 1.010 135 D CB 0.129 41.161 40.800 0.385 0.000 1.068 135 D HN 0.098 nan 8.370 nan 0.000 0.511 136 D N 1.594 122.070 120.400 0.127 0.000 2.178 136 D HA -0.143 4.497 4.640 -0.001 0.000 0.201 136 D C 1.514 177.888 176.300 0.123 0.000 0.980 136 D CA 0.859 54.921 54.000 0.103 0.000 0.842 136 D CB 0.359 41.183 40.800 0.040 0.000 0.948 136 D HN 0.584 nan 8.370 nan 0.000 0.472 137 E N 0.787 121.033 120.200 0.076 0.000 2.051 137 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 137 E C 2.142 178.739 176.600 -0.006 0.000 0.991 137 E CA 1.097 57.503 56.400 0.010 0.000 0.799 137 E CB -0.053 29.616 29.700 -0.053 0.000 0.748 137 E HN 0.188 nan 8.360 nan 0.000 0.449 138 A N 0.729 123.574 122.820 0.040 0.000 1.902 138 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 138 A C 2.035 179.737 177.584 0.197 0.000 1.181 138 A CA 1.403 53.488 52.037 0.080 0.000 0.623 138 A CB -0.871 18.302 19.000 0.288 0.000 0.818 138 A HN 0.403 nan 8.150 nan 0.000 0.443 139 Y N 0.671 121.069 120.300 0.163 0.000 2.097 139 Y HA -0.254 4.295 4.550 -0.001 0.000 0.282 139 Y C 2.439 178.402 175.900 0.107 0.000 1.152 139 Y CA 2.395 60.598 58.100 0.172 0.000 1.136 139 Y CB -0.139 38.388 38.460 0.110 0.000 0.975 139 Y HN 0.439 nan 8.280 nan 0.000 0.498 140 E N -0.001 120.363 120.200 0.273 0.000 2.110 140 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 140 E C 2.209 178.801 176.600 -0.014 0.000 0.988 140 E CA 1.516 58.000 56.400 0.139 0.000 0.804 140 E CB -0.227 29.530 29.700 0.095 0.000 0.745 140 E HN 0.580 nan 8.360 nan 0.000 0.458 141 I N -0.178 120.336 120.570 -0.094 0.000 2.179 141 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 141 I C 2.121 178.072 176.117 -0.278 0.000 1.088 141 I CA 1.394 62.549 61.300 -0.241 0.000 1.357 141 I CB -0.313 37.456 38.000 -0.384 0.000 1.051 141 I HN 0.214 nan 8.210 nan 0.000 0.409 142 W N 0.984 122.153 121.300 -0.219 0.000 2.358 142 W HA -0.202 4.457 4.660 -0.001 0.000 0.303 142 W C 2.681 178.993 176.519 -0.345 0.000 1.208 142 W CA 1.198 58.349 57.345 -0.323 0.000 1.274 142 W CB -0.169 29.092 29.460 -0.331 0.000 1.138 142 W HN 0.160 nan 8.180 nan 0.000 0.515 143 E N 0.638 120.782 120.200 -0.093 0.000 2.028 143 E HA -0.197 4.153 4.350 -0.001 0.000 0.190 143 E C 1.785 178.338 176.600 -0.078 0.000 0.984 143 E CA 1.296 57.621 56.400 -0.125 0.000 0.800 143 E CB -0.017 29.619 29.700 -0.106 0.000 0.758 143 E HN 0.236 nan 8.360 nan 0.000 0.448 144 K N -0.594 119.768 120.400 -0.063 0.000 2.244 144 K HA 0.046 4.365 4.320 -0.001 0.000 0.200 144 K C 2.064 178.615 176.600 -0.080 0.000 1.052 144 K CA 0.336 56.591 56.287 -0.054 0.000 0.980 144 K CB 0.337 32.821 32.500 -0.027 0.000 0.838 144 K HN -0.013 nan 8.250 nan 0.000 0.481 145 E N 0.613 120.741 120.200 -0.120 0.000 2.086 145 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 145 E C 2.112 178.612 176.600 -0.165 0.000 0.975 145 E CA 0.921 57.235 56.400 -0.144 0.000 0.813 145 E CB 0.143 29.731 29.700 -0.187 0.000 0.768 145 E HN 0.003 nan 8.360 nan 0.000 0.457 146 V N -0.238 119.540 119.914 -0.228 0.000 2.500 146 V HA 0.101 4.220 4.120 -0.001 0.000 0.243 146 V C 1.435 177.396 176.094 -0.221 0.000 1.039 146 V CA 1.223 63.338 62.300 -0.309 0.000 1.053 146 V CB -0.241 31.273 31.823 -0.514 0.000 0.695 146 V HN 0.466 nan 8.190 nan 0.000 0.463 147 G N 0.839 109.536 108.800 -0.171 0.000 2.164 147 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.212 147 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.212 147 G C -0.084 174.736 174.900 -0.133 0.000 1.031 147 G CA -0.293 44.739 45.100 -0.112 0.000 0.730 147 G HN 0.297 nan 8.290 nan 0.000 0.501 148 I N 0.892 121.342 120.570 -0.199 0.000 2.533 148 I HA 0.177 4.347 4.170 -0.001 0.000 0.284 148 I C -1.521 174.482 176.117 -0.188 0.000 1.109 148 I CA -1.936 59.228 61.300 -0.226 0.000 1.412 148 I CB 0.116 37.925 38.000 -0.319 0.000 1.396 148 I HN -0.070 nan 8.210 nan 0.000 0.543 149 P HA 0.120 nan 4.420 nan 0.000 0.265 149 P C 0.717 177.904 177.300 -0.188 0.000 1.193 149 P CA -0.083 62.923 63.100 -0.156 0.000 0.765 149 P CB 0.476 32.080 31.700 -0.160 0.000 0.823 150 R N 2.542 122.970 120.500 -0.120 0.000 2.127 150 R HA -0.174 4.166 4.340 -0.001 0.000 0.238 150 R C 1.859 178.104 176.300 -0.092 0.000 1.134 150 R CA 1.357 57.410 56.100 -0.079 0.000 0.975 150 R CB -0.277 30.043 30.300 0.033 0.000 0.865 150 R HN 0.640 nan 8.270 nan 0.000 0.447 151 E N 0.851 120.972 120.200 -0.132 0.000 2.409 151 E HA -0.190 4.160 4.350 -0.001 0.000 0.198 151 E C 0.953 177.369 176.600 -0.308 0.000 1.024 151 E CA 1.042 57.353 56.400 -0.148 0.000 0.861 151 E CB -0.024 29.594 29.700 -0.136 0.000 0.788 151 E HN 0.348 nan 8.360 nan 0.000 0.521 152 R N 0.542 120.768 120.500 -0.457 0.000 2.509 152 R HA 0.397 4.736 4.340 -0.001 0.000 0.300 152 R C 0.128 176.241 176.300 -0.312 0.000 0.985 152 R CA -0.134 55.537 56.100 -0.717 0.000 1.092 152 R CB 0.607 30.232 30.300 -1.124 0.000 1.237 152 R HN 0.119 nan 8.270 nan 0.000 0.546 153 I N 2.366 122.807 120.570 -0.215 0.000 2.328 153 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 153 I C -0.391 175.735 176.117 0.015 0.000 1.012 153 I CA -0.685 60.499 61.300 -0.192 0.000 1.195 153 I CB 1.392 39.142 38.000 -0.418 0.000 1.350 153 I HN -0.188 nan 8.210 nan 0.000 0.464 154 I N 6.263 126.865 120.570 0.053 0.000 2.378 154 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 154 I C 0.283 176.486 176.117 0.143 0.000 0.992 154 I CA -0.627 60.733 61.300 0.100 0.000 1.154 154 I CB 1.445 39.471 38.000 0.043 0.000 1.315 154 I HN 0.523 nan 8.210 nan 0.000 0.448 155 R N 6.063 126.658 120.500 0.159 0.000 2.265 155 R HA 0.598 4.937 4.340 -0.001 0.000 0.314 155 R C -0.697 175.670 176.300 0.111 0.000 1.053 155 R CA -0.547 55.647 56.100 0.156 0.000 0.931 155 R CB 1.518 31.884 30.300 0.110 0.000 1.024 155 R HN 0.421 nan 8.270 nan 0.000 0.457 156 I N 2.471 123.134 120.570 0.154 0.000 2.418 156 I HA 0.278 4.448 4.170 -0.001 0.000 0.287 156 I C 0.890 177.109 176.117 0.171 0.000 1.008 156 I CA -0.289 61.104 61.300 0.154 0.000 1.104 156 I CB 1.449 39.569 38.000 0.200 0.000 1.264 156 I HN 0.742 nan 8.210 nan 0.000 0.438 157 G N 4.794 113.646 108.800 0.087 0.000 2.582 157 G HA2 0.151 4.111 3.960 -0.001 0.000 0.232 157 G HA3 0.151 4.111 3.960 -0.001 0.000 0.232 157 G C -0.236 174.765 174.900 0.168 0.000 1.458 157 G CA -0.256 44.859 45.100 0.025 0.000 1.062 157 G HN 0.546 nan 8.290 nan 0.000 0.566 158 D N 1.244 121.704 120.400 0.101 0.000 2.608 158 D HA 0.038 4.678 4.640 -0.001 0.000 0.224 158 D C 1.080 177.431 176.300 0.085 0.000 1.123 158 D CA -0.146 53.931 54.000 0.128 0.000 1.030 158 D CB 0.122 40.945 40.800 0.038 0.000 1.093 158 D HN 0.419 nan 8.370 nan 0.000 0.497 159 N N 0.310 119.078 118.700 0.113 0.000 2.521 159 N HA -0.123 4.617 4.740 -0.001 0.000 0.188 159 N C 0.723 176.275 175.510 0.070 0.000 1.146 159 N CA 0.206 53.304 53.050 0.080 0.000 0.893 159 N CB 0.226 38.766 38.487 0.089 0.000 0.975 159 N HN 0.053 nan 8.380 nan 0.000 0.451 160 K N -0.141 120.304 120.400 0.075 0.000 2.397 160 K HA 0.268 4.588 4.320 -0.001 0.000 0.202 160 K C 0.512 177.133 176.600 0.035 0.000 1.022 160 K CA 0.323 56.645 56.287 0.058 0.000 1.141 160 K CB 0.174 32.715 32.500 0.068 0.000 0.857 160 K HN 0.257 nan 8.250 nan 0.000 0.514 161 G N 0.322 109.138 108.800 0.027 0.000 2.182 161 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.248 161 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.248 161 G C -0.160 174.740 174.900 0.001 0.000 1.042 161 G CA 0.086 45.192 45.100 0.010 0.000 0.775 161 G HN 0.514 nan 8.290 nan 0.000 0.501 162 A N -1.168 121.650 122.820 -0.002 0.000 2.599 162 A HA 0.804 5.124 4.320 -0.001 0.000 0.294 162 A C -3.040 174.520 177.584 -0.039 0.000 1.055 162 A CA -0.866 51.161 52.037 -0.017 0.000 0.683 162 A CB 1.077 20.074 19.000 -0.006 0.000 1.278 162 A HN 0.179 nan 8.150 nan 0.000 0.412 163 P HA 0.268 nan 4.420 nan 0.000 0.261 163 P C -0.448 176.771 177.300 -0.135 0.000 1.183 163 P CA 1.279 64.269 63.100 -0.183 0.000 0.761 163 P CB -0.219 31.385 31.700 -0.160 0.000 0.785 164 Y N 0.106 120.294 120.300 -0.187 0.000 4.916 164 Y HA -0.281 4.269 4.550 -0.001 0.000 0.247 164 Y C 0.919 176.689 175.900 -0.216 0.000 0.962 164 Y CA 0.923 58.750 58.100 -0.454 0.000 1.933 164 Y CB -2.448 35.535 38.460 -0.794 0.000 1.451 164 Y HN 0.451 nan 8.280 nan 0.000 0.539 165 A N 0.898 123.745 122.820 0.045 0.000 2.506 165 A HA 0.664 4.984 4.320 -0.001 0.000 0.320 165 A C 0.423 178.086 177.584 0.131 0.000 1.424 165 A CA 0.623 52.709 52.037 0.082 0.000 1.044 165 A CB 0.529 19.556 19.000 0.046 0.000 1.140 165 A HN 0.447 nan 8.150 nan 0.000 0.538 166 S N 1.145 116.960 115.700 0.191 0.000 2.550 166 S HA 0.374 4.843 4.470 -0.001 0.000 0.270 166 S C -0.216 174.531 174.600 0.245 0.000 1.145 166 S CA -0.556 57.790 58.200 0.244 0.000 0.852 166 S CB 1.229 64.659 63.200 0.383 0.000 1.119 166 S HN 0.485 nan 8.310 nan 0.000 0.465 167 D N 2.000 122.546 120.400 0.242 0.000 2.310 167 D HA 0.026 4.665 4.640 -0.001 0.000 0.212 167 D C 0.379 176.844 176.300 0.274 0.000 0.965 167 D CA 1.085 55.237 54.000 0.253 0.000 0.879 167 D CB -0.152 40.793 40.800 0.242 0.000 0.921 167 D HN 0.545 nan 8.370 nan 0.000 0.510 168 N N -0.788 118.085 118.700 0.287 0.000 2.328 168 N HA 0.140 4.879 4.740 -0.001 0.000 0.247 168 N C -1.036 174.497 175.510 0.037 0.000 1.165 168 N CA -0.209 52.993 53.050 0.254 0.000 0.873 168 N CB 0.501 39.225 38.487 0.396 0.000 1.125 168 N HN -0.038 nan 8.380 nan 0.000 0.513 169 F N 0.314 120.198 119.950 -0.109 0.000 2.612 169 F HA 0.381 4.907 4.527 -0.001 0.000 0.332 169 F C -1.407 174.444 175.800 0.085 0.000 1.167 169 F CA -1.198 56.707 58.000 -0.157 0.000 0.970 169 F CB 0.887 39.711 39.000 -0.293 0.000 1.234 169 F HN -0.017 nan 8.300 nan 0.000 0.453 170 W N 7.385 128.531 121.300 -0.257 0.000 2.433 170 W HA 0.568 5.227 4.660 -0.001 0.000 0.315 170 W C -1.204 175.277 176.519 -0.063 0.000 1.087 170 W CA -0.223 57.080 57.345 -0.071 0.000 1.205 170 W CB 1.251 30.655 29.460 -0.093 0.000 1.288 170 W HN 0.485 nan 8.180 nan 0.000 0.504 171 Q N 6.048 125.444 119.800 -0.673 0.000 2.353 171 Q HA 0.218 4.557 4.340 -0.001 0.000 0.268 171 Q C 1.009 176.344 176.000 -1.107 0.000 1.045 171 Q CA -0.719 54.753 55.803 -0.553 0.000 0.811 171 Q CB 2.601 31.218 28.738 -0.203 0.000 1.305 171 Q HN 0.776 nan 8.270 nan 0.000 0.447 172 M N 1.078 120.281 119.600 -0.661 0.000 2.132 172 M HA 0.028 4.508 4.480 -0.001 0.000 0.263 172 M C 0.326 176.528 176.300 -0.164 0.000 1.065 172 M CA 2.047 57.133 55.300 -0.357 0.000 1.122 172 M CB 0.277 32.930 32.600 0.088 0.000 1.365 172 M HN 0.764 nan 8.290 nan 0.000 0.411 173 G N -1.479 107.227 108.800 -0.157 0.000 2.650 173 G HA2 0.151 4.110 3.960 -0.001 0.000 0.310 173 G HA3 0.151 4.110 3.960 -0.001 0.000 0.310 173 G C -0.958 173.877 174.900 -0.108 0.000 1.270 173 G CA -0.155 44.869 45.100 -0.128 0.000 0.810 173 G HN 0.123 nan 8.290 nan 0.000 0.493 174 D N 0.116 120.469 120.400 -0.079 0.000 2.218 174 D HA 0.041 4.681 4.640 -0.001 0.000 0.204 174 D C 1.581 177.863 176.300 -0.030 0.000 0.976 174 D CA 1.935 55.902 54.000 -0.055 0.000 0.853 174 D CB 0.070 40.843 40.800 -0.044 0.000 0.939 174 D HN 0.578 nan 8.370 nan 0.000 0.481 175 T N -3.420 111.123 114.554 -0.019 0.000 2.916 175 T HA 0.656 5.005 4.350 -0.001 0.000 0.292 175 T C 0.348 175.060 174.700 0.019 0.000 1.064 175 T CA -0.215 61.887 62.100 0.004 0.000 1.011 175 T CB 2.914 71.788 68.868 0.011 0.000 1.152 175 T HN 0.226 nan 8.240 nan 0.000 0.510 176 G N 0.931 109.759 108.800 0.046 0.000 2.462 176 G HA2 0.208 4.168 3.960 -0.001 0.000 0.685 176 G HA3 0.208 4.168 3.960 -0.001 0.000 0.685 176 G C -3.342 171.615 174.900 0.095 0.000 1.295 176 G CA -0.958 44.186 45.100 0.074 0.000 0.941 176 G HN 0.810 nan 8.290 nan 0.000 0.554 177 P HA 0.425 nan 4.420 nan 0.000 0.264 177 P C 0.520 177.881 177.300 0.101 0.000 1.183 177 P CA 0.648 63.817 63.100 0.115 0.000 0.763 177 P CB 0.315 32.071 31.700 0.094 0.000 0.807 178 C N 1.146 120.502 119.300 0.093 0.000 3.321 178 C HA 1.002 5.461 4.460 -0.001 0.000 0.329 178 C C -0.169 174.755 174.990 -0.111 0.000 1.394 178 C CA -0.240 58.787 59.018 0.015 0.000 1.291 178 C CB 1.400 29.181 27.740 0.068 0.000 1.606 178 C HN 0.800 nan 8.230 nan 0.000 0.463 179 G N 0.017 108.465 108.800 -0.586 0.000 2.356 179 G HA2 0.677 4.637 3.960 -0.001 0.000 0.294 179 G HA3 0.677 4.637 3.960 -0.001 0.000 0.294 179 G C -3.613 170.758 174.900 -0.882 0.000 1.423 179 G CA -0.614 44.121 45.100 -0.608 0.000 0.806 179 G HN 0.707 nan 8.290 nan 0.000 0.527 180 P HA 0.412 nan 4.420 nan 0.000 0.269 180 P C 0.220 177.506 177.300 -0.023 0.000 1.215 180 P CA 0.021 63.104 63.100 -0.029 0.000 0.780 180 P CB 0.845 32.791 31.700 0.411 0.000 0.898 181 C N -0.749 118.544 119.300 -0.011 0.000 3.171 181 C HA 0.861 5.321 4.460 -0.001 0.000 0.308 181 C C -0.370 174.638 174.990 0.029 0.000 1.334 181 C CA -0.638 58.291 59.018 -0.148 0.000 1.473 181 C CB 1.306 28.969 27.740 -0.128 0.000 1.866 181 C HN 0.610 nan 8.230 nan 0.000 0.465 182 T N 0.881 115.404 114.554 -0.051 0.000 2.848 182 T HA 0.629 4.979 4.350 -0.001 0.000 0.285 182 T C -1.054 173.729 174.700 0.139 0.000 0.995 182 T CA -0.038 62.172 62.100 0.184 0.000 0.970 182 T CB 1.076 70.204 68.868 0.433 0.000 0.976 182 T HN 0.875 nan 8.240 nan 0.000 0.441 183 E N 3.603 123.918 120.200 0.192 0.000 2.227 183 E HA 0.531 4.881 4.350 -0.001 0.000 0.268 183 E C -0.707 175.985 176.600 0.155 0.000 0.907 183 E CA -0.897 55.583 56.400 0.132 0.000 0.786 183 E CB 2.430 32.197 29.700 0.112 0.000 1.191 183 E HN 0.559 nan 8.360 nan 0.000 0.411 184 I N 2.496 123.113 120.570 0.078 0.000 2.354 184 I HA 0.334 4.504 4.170 -0.001 0.000 0.292 184 I C -0.830 175.335 176.117 0.079 0.000 0.989 184 I CA -0.565 60.828 61.300 0.154 0.000 1.188 184 I CB 0.554 38.699 38.000 0.241 0.000 1.342 184 I HN 0.319 nan 8.210 nan 0.000 0.457 185 F N 5.269 125.338 119.950 0.198 0.000 2.492 185 F HA 0.433 4.960 4.527 -0.001 0.000 0.327 185 F C -0.409 175.571 175.800 0.300 0.000 1.079 185 F CA -0.753 57.380 58.000 0.223 0.000 0.967 185 F CB 1.401 40.506 39.000 0.174 0.000 1.169 185 F HN 0.278 nan 8.300 nan 0.000 0.472 186 Y N 1.948 122.405 120.300 0.262 0.000 2.335 186 Y HA 0.331 4.881 4.550 -0.001 0.000 0.338 186 Y C -0.581 175.330 175.900 0.018 0.000 0.977 186 Y CA -1.205 56.963 58.100 0.113 0.000 1.114 186 Y CB 1.010 39.427 38.460 -0.073 0.000 1.182 186 Y HN 0.551 nan 8.280 nan 0.000 0.463 187 D N 4.415 124.490 120.400 -0.541 0.000 2.352 187 D HA 0.062 4.702 4.640 -0.001 0.000 0.245 187 D C 0.701 176.544 176.300 -0.762 0.000 1.224 187 D CA 0.459 54.036 54.000 -0.704 0.000 0.879 187 D CB 0.360 40.830 40.800 -0.550 0.000 1.057 187 D HN 0.754 nan 8.370 nan 0.000 0.491 188 H N 3.000 121.840 119.070 -0.383 0.000 2.546 188 H HA 0.191 4.747 4.556 -0.001 0.000 0.277 188 H C 1.119 176.383 175.328 -0.105 0.000 1.004 188 H CA 1.029 57.014 56.048 -0.105 0.000 1.231 188 H CB 0.475 30.232 29.762 -0.009 0.000 1.382 188 H HN 0.647 nan 8.280 nan 0.000 0.580 189 G N 1.201 109.898 108.800 -0.172 0.000 2.428 189 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.681 189 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.681 189 G C -0.068 174.759 174.900 -0.122 0.000 1.340 189 G CA -0.128 44.942 45.100 -0.051 0.000 0.915 189 G HN 0.248 nan 8.290 nan 0.000 0.645 190 D N -0.643 119.766 120.400 0.016 0.000 2.378 190 D HA -0.081 4.558 4.640 -0.001 0.000 0.227 190 D C 1.490 177.821 176.300 0.053 0.000 1.012 190 D CA 1.525 55.525 54.000 0.000 0.000 0.905 190 D CB -0.436 40.383 40.800 0.031 0.000 0.895 190 D HN 0.797 nan 8.370 nan 0.000 0.532 191 H N -0.411 118.665 119.070 0.010 0.000 2.548 191 H HA 0.146 4.702 4.556 -0.001 0.000 0.265 191 H C 0.197 175.556 175.328 0.052 0.000 0.969 191 H CA -0.243 55.825 56.048 0.034 0.000 1.155 191 H CB 0.157 29.940 29.762 0.034 0.000 1.394 191 H HN 0.090 nan 8.280 nan 0.000 0.570 192 I N 0.868 121.225 120.570 -0.356 0.000 2.412 192 I HA 0.094 4.264 4.170 -0.001 0.000 0.296 192 I C -0.108 175.999 176.117 -0.016 0.000 0.987 192 I CA -1.361 59.824 61.300 -0.193 0.000 1.180 192 I CB 1.184 39.012 38.000 -0.286 0.000 1.340 192 I HN 0.161 nan 8.210 nan 0.000 0.455 193 W N 5.805 127.061 121.300 -0.072 0.000 2.216 193 W HA 0.505 5.165 4.660 -0.001 0.000 0.326 193 W C 0.501 177.013 176.519 -0.011 0.000 1.319 193 W CA 1.265 58.593 57.345 -0.028 0.000 1.213 193 W CB 0.828 30.281 29.460 -0.012 0.000 1.171 193 W HN 0.757 nan 8.180 nan 0.000 0.557 194 G N 2.691 111.009 108.800 -0.803 0.000 2.321 194 G HA2 0.413 4.372 3.960 -0.001 0.000 0.339 194 G HA3 0.413 4.372 3.960 -0.001 0.000 0.339 194 G C -0.937 173.699 174.900 -0.440 0.000 1.518 194 G CA -0.527 44.150 45.100 -0.705 0.000 0.994 194 G HN 1.039 nan 8.290 nan 0.000 0.668 195 G N -0.023 108.531 108.800 -0.409 0.000 2.685 195 G HA2 0.918 4.878 3.960 -0.001 0.000 0.298 195 G HA3 0.918 4.878 3.960 -0.001 0.000 0.298 195 G C -2.703 171.720 174.900 -0.795 0.000 1.277 195 G CA -1.333 43.494 45.100 -0.456 0.000 0.986 195 G HN 0.616 nan 8.290 nan 0.000 0.487 196 P HA 0.258 nan 4.420 nan 0.000 0.273 196 P C -2.716 174.058 177.300 -0.876 0.000 1.250 196 P CA -1.303 60.784 63.100 -1.689 0.000 0.793 196 P CB 0.093 30.619 31.700 -1.956 0.000 1.011 197 P HA 0.018 nan 4.420 nan 0.000 0.265 197 P C 1.107 178.202 177.300 -0.343 0.000 1.187 197 P CA 1.529 64.283 63.100 -0.576 0.000 0.766 197 P CB -0.299 30.924 31.700 -0.796 0.000 0.820 198 G N 1.469 110.149 108.800 -0.200 0.000 2.241 198 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.244 198 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.244 198 G C 0.428 175.253 174.900 -0.124 0.000 0.998 198 G CA 0.348 45.377 45.100 -0.119 0.000 0.621 198 G HN 0.837 nan 8.290 nan 0.000 0.519 199 S N 0.647 116.231 115.700 -0.193 0.000 2.632 199 S HA 0.650 5.120 4.470 -0.001 0.000 0.267 199 S C -0.822 173.703 174.600 -0.125 0.000 1.276 199 S CA -0.438 57.656 58.200 -0.177 0.000 0.998 199 S CB 2.181 65.218 63.200 -0.271 0.000 0.953 199 S HN -0.006 nan 8.310 nan 0.000 0.547 200 P HA -0.014 nan 4.420 nan 0.000 0.218 200 P C 0.224 177.511 177.300 -0.021 0.000 1.148 200 P CA 1.133 64.211 63.100 -0.036 0.000 0.822 200 P CB -0.034 31.655 31.700 -0.019 0.000 0.784 201 E N -1.008 119.117 120.200 -0.125 0.000 2.437 201 E HA -0.012 4.338 4.350 -0.001 0.000 0.195 201 E C 1.315 177.790 176.600 -0.208 0.000 1.029 201 E CA -0.071 56.203 56.400 -0.210 0.000 0.948 201 E CB -0.694 28.620 29.700 -0.642 0.000 1.082 201 E HN 0.476 nan 8.360 nan 0.000 0.456 202 E N 0.104 120.227 120.200 -0.129 0.000 2.204 202 E HA -0.253 4.097 4.350 -0.001 0.000 0.195 202 E C 1.061 177.666 176.600 0.009 0.000 0.990 202 E CA 1.251 57.574 56.400 -0.129 0.000 0.821 202 E CB -0.024 29.599 29.700 -0.128 0.000 0.750 202 E HN 0.063 nan 8.360 nan 0.000 0.477 203 D N 1.047 121.508 120.400 0.102 0.000 2.363 203 D HA 0.043 4.682 4.640 -0.001 0.000 0.220 203 D C 0.782 177.235 176.300 0.254 0.000 0.994 203 D CA 0.719 54.828 54.000 0.182 0.000 0.890 203 D CB -0.127 40.785 40.800 0.186 0.000 0.906 203 D HN 0.290 nan 8.370 nan 0.000 0.530 204 G N -0.252 108.723 108.800 0.291 0.000 2.664 204 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.242 204 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.242 204 G C 0.433 175.461 174.900 0.213 0.000 1.225 204 G CA -0.397 44.931 45.100 0.379 0.000 0.849 204 G HN 0.057 nan 8.290 nan 0.000 0.581 205 D N -0.767 119.744 120.400 0.186 0.000 2.328 205 D HA 0.016 4.656 4.640 -0.001 0.000 0.226 205 D C 2.049 178.364 176.300 0.026 0.000 1.066 205 D CA -0.035 54.011 54.000 0.077 0.000 0.861 205 D CB 0.333 41.148 40.800 0.025 0.000 0.912 205 D HN 0.502 nan 8.370 nan 0.000 0.521 206 R N -0.225 120.293 120.500 0.030 0.000 2.052 206 R HA -0.071 4.269 4.340 -0.001 0.000 0.226 206 R C 0.082 176.304 176.300 -0.129 0.000 1.145 206 R CA 0.773 56.811 56.100 -0.102 0.000 0.952 206 R CB 0.090 30.267 30.300 -0.206 0.000 0.847 206 R HN 0.042 nan 8.270 nan 0.000 0.431 207 Y N 1.153 121.429 120.300 -0.040 0.000 2.518 207 Y HA 0.352 4.901 4.550 -0.001 0.000 0.344 207 Y C -0.262 175.773 175.900 0.224 0.000 0.982 207 Y CA -0.594 57.500 58.100 -0.010 0.000 1.234 207 Y CB 0.776 39.061 38.460 -0.292 0.000 1.114 207 Y HN 0.038 nan 8.280 nan 0.000 0.515 208 I N 2.893 123.704 120.570 0.401 0.000 2.392 208 I HA 0.150 4.319 4.170 -0.001 0.000 0.295 208 I C 0.248 176.447 176.117 0.136 0.000 0.985 208 I CA -0.811 60.661 61.300 0.287 0.000 1.221 208 I CB 1.525 39.657 38.000 0.220 0.000 1.366 208 I HN 0.544 nan 8.210 nan 0.000 0.467 209 E N 6.076 126.167 120.200 -0.182 0.000 2.220 209 E HA 0.051 4.401 4.350 -0.001 0.000 0.272 209 E C 0.259 176.662 176.600 -0.329 0.000 1.099 209 E CA -0.210 55.740 56.400 -0.749 0.000 0.907 209 E CB 0.715 29.986 29.700 -0.715 0.000 1.022 209 E HN 0.485 nan 8.360 nan 0.000 0.428 210 I N 4.589 125.026 120.570 -0.222 0.000 2.556 210 I HA 0.040 4.209 4.170 -0.001 0.000 0.251 210 I C 0.441 176.562 176.117 0.008 0.000 1.105 210 I CA 0.624 61.887 61.300 -0.061 0.000 1.436 210 I CB -0.355 37.676 38.000 0.052 0.000 1.139 210 I HN 0.604 nan 8.210 nan 0.000 0.438 211 W N 2.617 123.833 121.300 -0.139 0.000 2.968 211 W HA 0.357 5.017 4.660 -0.001 0.000 0.337 211 W C -0.957 175.504 176.519 -0.097 0.000 1.060 211 W CA -1.529 55.768 57.345 -0.079 0.000 1.240 211 W CB 0.972 30.450 29.460 0.030 0.000 1.370 211 W HN -0.103 nan 8.180 nan 0.000 0.459 212 N N 4.689 123.556 118.700 0.277 0.000 2.419 212 N HA 0.503 5.243 4.740 -0.001 0.000 0.277 212 N C -1.194 174.290 175.510 -0.043 0.000 1.006 212 N CA -0.179 52.892 53.050 0.036 0.000 0.923 212 N CB 0.884 39.318 38.487 -0.087 0.000 1.140 212 N HN 0.337 nan 8.380 nan 0.000 0.488 213 I N 3.274 123.725 120.570 -0.198 0.000 2.382 213 I HA 0.272 4.442 4.170 -0.001 0.000 0.285 213 I C -0.564 175.182 176.117 -0.619 0.000 1.007 213 I CA -0.944 60.134 61.300 -0.371 0.000 1.142 213 I CB 1.542 39.304 38.000 -0.397 0.000 1.289 213 I HN 0.123 nan 8.210 nan 0.000 0.453 214 V N 6.500 126.099 119.914 -0.524 0.000 2.439 214 V HA 0.307 4.427 4.120 -0.001 0.000 0.282 214 V C -0.350 175.471 176.094 -0.456 0.000 1.039 214 V CA -0.475 61.529 62.300 -0.495 0.000 0.913 214 V CB 1.062 32.702 31.823 -0.306 0.000 0.983 214 V HN 0.346 nan 8.190 nan 0.000 0.460 215 F N 4.748 124.663 119.950 -0.058 0.000 2.351 215 F HA 0.444 4.970 4.527 -0.001 0.000 0.362 215 F C 0.557 176.393 175.800 0.059 0.000 1.131 215 F CA -1.135 56.865 58.000 -0.000 0.000 1.187 215 F CB 0.328 39.261 39.000 -0.112 0.000 1.434 215 F HN 0.264 nan 8.300 nan 0.000 0.553 216 M N 3.640 123.358 119.600 0.198 0.000 2.356 216 M HA 0.035 4.515 4.480 -0.001 0.000 0.348 216 M C 0.826 177.170 176.300 0.073 0.000 1.595 216 M CA 0.750 56.087 55.300 0.062 0.000 1.095 216 M CB 0.766 33.341 32.600 -0.042 0.000 1.963 216 M HN 0.615 nan 8.290 nan 0.000 0.459 217 Q N 2.171 121.923 119.800 -0.081 0.000 2.279 217 Q HA 0.295 4.635 4.340 -0.001 0.000 0.261 217 Q C -0.613 175.044 176.000 -0.572 0.000 0.796 217 Q CA 0.722 56.291 55.803 -0.391 0.000 0.971 217 Q CB 1.078 29.407 28.738 -0.681 0.000 1.179 217 Q HN 0.582 nan 8.270 nan 0.000 0.505 218 F N 0.453 120.459 119.950 0.092 0.000 2.603 218 F HA 0.426 4.952 4.527 -0.001 0.000 0.317 218 F C 0.080 175.919 175.800 0.065 0.000 1.066 218 F CA -1.378 56.669 58.000 0.078 0.000 0.941 218 F CB 1.056 40.101 39.000 0.075 0.000 1.291 218 F HN -0.240 nan 8.300 nan 0.000 0.472 219 N N 1.333 120.194 118.700 0.268 0.000 2.476 219 N HA 0.262 5.001 4.740 -0.001 0.000 0.257 219 N C -0.987 174.600 175.510 0.128 0.000 0.970 219 N CA -0.601 52.550 53.050 0.168 0.000 0.938 219 N CB 0.962 39.527 38.487 0.129 0.000 1.144 219 N HN 0.602 nan 8.380 nan 0.000 0.500 220 R N 2.184 122.739 120.500 0.092 0.000 2.438 220 R HA 0.172 4.512 4.340 -0.001 0.000 0.287 220 R C -0.178 176.137 176.300 0.024 0.000 1.077 220 R CA -0.251 55.867 56.100 0.030 0.000 1.034 220 R CB 0.469 30.777 30.300 0.012 0.000 0.993 220 R HN 0.574 nan 8.270 nan 0.000 0.459 221 Q N 1.800 121.604 119.800 0.008 0.000 2.194 221 Q HA 0.252 4.592 4.340 -0.001 0.000 0.245 221 Q C 0.720 176.719 176.000 -0.001 0.000 0.993 221 Q CA -0.102 55.706 55.803 0.010 0.000 0.930 221 Q CB 1.317 30.062 28.738 0.012 0.000 1.238 221 Q HN 0.783 nan 8.270 nan 0.000 0.486 222 A N 0.937 123.758 122.820 0.001 0.000 1.972 222 A HA -0.203 4.117 4.320 -0.001 0.000 0.219 222 A C 1.133 178.714 177.584 -0.006 0.000 1.169 222 A CA 1.941 53.975 52.037 -0.004 0.000 0.635 222 A CB -0.343 18.655 19.000 -0.002 0.000 0.810 222 A HN 0.686 nan 8.150 nan 0.000 0.446 223 D N -1.252 119.146 120.400 -0.004 0.000 2.219 223 D HA 0.152 4.791 4.640 -0.001 0.000 0.205 223 D C 1.475 177.770 176.300 -0.008 0.000 0.970 223 D CA 1.363 55.361 54.000 -0.004 0.000 0.851 223 D CB -0.377 40.422 40.800 -0.001 0.000 0.943 223 D HN 0.735 nan 8.370 nan 0.000 0.488 224 G N 0.151 108.943 108.800 -0.013 0.000 2.192 224 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.193 224 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.193 224 G C 0.529 175.406 174.900 -0.037 0.000 0.999 224 G CA 0.264 45.352 45.100 -0.021 0.000 0.659 224 G HN 0.569 nan 8.290 nan 0.000 0.503 225 T N -0.182 114.353 114.554 -0.031 0.000 2.913 225 T HA 0.665 5.015 4.350 -0.001 0.000 0.297 225 T C 0.517 175.169 174.700 -0.080 0.000 1.029 225 T CA -0.369 61.706 62.100 -0.043 0.000 1.104 225 T CB 1.410 70.271 68.868 -0.011 0.000 0.964 225 T HN 0.117 nan 8.240 nan 0.000 0.532 226 M N 2.666 122.177 119.600 -0.148 0.000 2.061 226 M HA 0.362 4.842 4.480 -0.001 0.000 0.346 226 M C 0.030 176.346 176.300 0.027 0.000 1.112 226 M CA -0.342 54.836 55.300 -0.205 0.000 1.021 226 M CB 0.691 32.824 32.600 -0.779 0.000 1.530 226 M HN 0.869 nan 8.290 nan 0.000 0.437 227 E N 6.235 126.515 120.200 0.132 0.000 2.174 227 E HA 0.389 4.738 4.350 -0.001 0.000 0.282 227 E C -2.231 174.543 176.600 0.291 0.000 0.992 227 E CA -1.886 54.623 56.400 0.183 0.000 0.803 227 E CB 1.428 31.196 29.700 0.113 0.000 1.090 227 E HN 0.277 nan 8.360 nan 0.000 0.396 228 P HA -0.042 nan 4.420 nan 0.000 0.265 228 P C -0.341 177.011 177.300 0.088 0.000 1.193 228 P CA 0.343 63.547 63.100 0.174 0.000 0.765 228 P CB 0.548 32.315 31.700 0.113 0.000 0.823 229 L N 5.472 126.714 121.223 0.031 0.000 2.452 229 L HA 0.101 4.441 4.340 -0.001 0.000 0.267 229 L C -0.768 176.111 176.870 0.015 0.000 1.188 229 L CA -1.527 53.340 54.840 0.046 0.000 0.821 229 L CB -0.272 41.826 42.059 0.064 0.000 1.102 229 L HN 0.281 nan 8.230 nan 0.000 0.470 230 P HA -0.084 nan 4.420 nan 0.000 0.217 230 P C -0.550 176.736 177.300 -0.023 0.000 1.150 230 P CA 1.417 64.519 63.100 0.004 0.000 0.832 230 P CB 0.247 31.952 31.700 0.009 0.000 0.787 231 K N -0.713 119.676 120.400 -0.019 0.000 2.507 231 K HA 0.368 4.687 4.320 -0.001 0.000 0.252 231 K C -2.816 173.738 176.600 -0.077 0.000 0.943 231 K CA -2.335 53.915 56.287 -0.061 0.000 0.808 231 K CB 1.817 34.292 32.500 -0.040 0.000 1.142 231 K HN -0.176 nan 8.250 nan 0.000 0.426 232 P HA 0.016 nan 4.420 nan 0.000 0.262 232 P C -0.828 176.358 177.300 -0.190 0.000 1.182 232 P CA 0.326 63.237 63.100 -0.315 0.000 0.761 232 P CB 0.762 31.941 31.700 -0.868 0.000 0.795 233 S N 0.876 116.689 115.700 0.188 0.000 2.732 233 S HA 0.641 5.110 4.470 -0.001 0.000 0.293 233 S C -0.837 174.052 174.600 0.482 0.000 1.159 233 S CA -0.657 57.748 58.200 0.341 0.000 0.847 233 S CB 1.472 64.982 63.200 0.517 0.000 1.169 233 S HN 0.107 nan 8.310 nan 0.000 0.501 234 V N 1.947 122.082 119.914 0.369 0.000 2.540 234 V HA 0.582 4.701 4.120 -0.001 0.000 0.302 234 V C -1.275 174.970 176.094 0.253 0.000 1.035 234 V CA -0.611 61.842 62.300 0.254 0.000 0.873 234 V CB 1.699 33.614 31.823 0.154 0.000 0.992 234 V HN 0.916 nan 8.190 nan 0.000 0.428 235 D N 3.002 123.446 120.400 0.073 0.000 2.542 235 D HA 0.552 5.192 4.640 -0.001 0.000 0.252 235 D C -0.276 175.932 176.300 -0.153 0.000 1.222 235 D CA -0.127 53.915 54.000 0.070 0.000 0.895 235 D CB 1.929 42.652 40.800 -0.128 0.000 1.207 235 D HN 0.717 nan 8.370 nan 0.000 0.558 236 T N 0.551 114.967 114.554 -0.231 0.000 2.932 236 T HA 0.876 5.225 4.350 -0.001 0.000 0.289 236 T C 0.039 174.684 174.700 -0.093 0.000 1.039 236 T CA -0.802 61.236 62.100 -0.103 0.000 1.024 236 T CB 1.745 70.685 68.868 0.120 0.000 1.090 236 T HN 0.466 nan 8.240 nan 0.000 0.496 237 G N 1.655 110.492 108.800 0.062 0.000 2.734 237 G HA2 0.543 4.503 3.960 -0.001 0.000 0.293 237 G HA3 0.543 4.503 3.960 -0.001 0.000 0.293 237 G C -1.378 173.423 174.900 -0.166 0.000 1.422 237 G CA -0.837 44.200 45.100 -0.105 0.000 1.177 237 G HN 0.999 nan 8.290 nan 0.000 0.565 238 M N 3.083 122.365 119.600 -0.529 0.000 2.321 238 M HA 0.658 5.137 4.480 -0.001 0.000 0.315 238 M C 0.468 176.531 176.300 -0.396 0.000 1.052 238 M CA -0.575 54.360 55.300 -0.608 0.000 0.936 238 M CB 1.643 33.517 32.600 -1.210 0.000 1.639 238 M HN 0.621 nan 8.290 nan 0.000 0.433 239 G N 4.053 112.713 108.800 -0.234 0.000 2.335 239 G HA2 0.219 4.178 3.960 -0.001 0.000 0.268 239 G HA3 0.219 4.178 3.960 -0.001 0.000 0.268 239 G C 0.389 175.186 174.900 -0.172 0.000 1.228 239 G CA -0.488 44.533 45.100 -0.131 0.000 0.968 239 G HN 0.885 nan 8.290 nan 0.000 0.459 240 L N 2.579 123.716 121.223 -0.143 0.000 2.042 240 L HA -0.053 4.286 4.340 -0.001 0.000 0.210 240 L C 2.426 179.235 176.870 -0.101 0.000 1.076 240 L CA 2.097 56.837 54.840 -0.167 0.000 0.749 240 L CB -0.360 41.609 42.059 -0.149 0.000 0.893 240 L HN 0.579 nan 8.230 nan 0.000 0.432 241 E N -0.423 119.769 120.200 -0.013 0.000 2.106 241 E HA -0.137 4.213 4.350 -0.001 0.000 0.192 241 E C 2.293 178.876 176.600 -0.028 0.000 0.984 241 E CA 1.243 57.668 56.400 0.042 0.000 0.806 241 E CB -0.205 29.634 29.700 0.231 0.000 0.750 241 E HN 0.456 nan 8.360 nan 0.000 0.458 242 R N -0.074 120.380 120.500 -0.078 0.000 2.075 242 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 242 R C 2.253 178.485 176.300 -0.113 0.000 1.126 242 R CA 1.034 57.075 56.100 -0.098 0.000 0.963 242 R CB -0.354 29.869 30.300 -0.128 0.000 0.858 242 R HN 0.151 nan 8.270 nan 0.000 0.435 243 I N 0.951 121.420 120.570 -0.168 0.000 2.439 243 I HA -0.105 4.064 4.170 -0.001 0.000 0.251 243 I C 2.053 178.002 176.117 -0.281 0.000 1.139 243 I CA 0.916 62.072 61.300 -0.240 0.000 1.438 243 I CB -0.261 37.581 38.000 -0.263 0.000 1.085 243 I HN 0.098 nan 8.210 nan 0.000 0.427 244 A N 0.473 123.166 122.820 -0.212 0.000 1.933 244 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 244 A C 2.503 179.995 177.584 -0.153 0.000 1.175 244 A CA 1.752 53.677 52.037 -0.187 0.000 0.628 244 A CB -1.207 17.725 19.000 -0.113 0.000 0.814 244 A HN 0.506 nan 8.150 nan 0.000 0.444 245 A N -0.488 122.273 122.820 -0.100 0.000 1.877 245 A HA 0.003 4.322 4.320 -0.001 0.000 0.216 245 A C 2.233 179.782 177.584 -0.059 0.000 1.186 245 A CA 1.778 53.791 52.037 -0.039 0.000 0.620 245 A CB -0.990 18.011 19.000 0.001 0.000 0.822 245 A HN 0.391 nan 8.150 nan 0.000 0.443 246 V N 0.138 119.958 119.914 -0.156 0.000 2.255 246 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 246 V C 2.548 178.364 176.094 -0.464 0.000 1.051 246 V CA 2.096 64.152 62.300 -0.406 0.000 1.018 246 V CB -0.803 30.572 31.823 -0.747 0.000 0.641 246 V HN 0.568 nan 8.190 nan 0.000 0.445 247 L N -0.644 120.308 121.223 -0.451 0.000 2.201 247 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 247 L C 2.294 178.845 176.870 -0.532 0.000 1.105 247 L CA 1.301 55.841 54.840 -0.501 0.000 0.775 247 L CB -0.365 41.408 42.059 -0.476 0.000 0.913 247 L HN 0.411 nan 8.230 nan 0.000 0.440 248 Q N -1.257 118.336 119.800 -0.345 0.000 2.280 248 Q HA 0.050 4.390 4.340 -0.001 0.000 0.201 248 Q C -0.379 175.593 176.000 -0.045 0.000 0.890 248 Q CA -0.140 55.562 55.803 -0.168 0.000 0.947 248 Q CB 0.374 29.075 28.738 -0.061 0.000 1.081 248 Q HN 0.412 nan 8.270 nan 0.000 0.502 249 H N -1.524 117.543 119.070 -0.005 0.000 2.839 249 H HA -0.128 4.428 4.556 -0.001 0.000 0.298 249 H C -0.165 175.209 175.328 0.076 0.000 1.224 249 H CA 0.890 56.961 56.048 0.038 0.000 1.144 249 H CB -2.464 27.313 29.762 0.025 0.000 1.372 249 H HN 0.224 nan 8.280 nan 0.000 0.408 250 V N -3.232 116.766 119.914 0.140 0.000 3.158 250 V HA 0.469 4.588 4.120 -0.001 0.000 0.315 250 V C 0.786 176.973 176.094 0.155 0.000 1.148 250 V CA -0.431 61.950 62.300 0.136 0.000 1.042 250 V CB 2.246 34.120 31.823 0.084 0.000 1.101 250 V HN 0.162 nan 8.190 nan 0.000 0.448 251 N N 0.084 118.828 118.700 0.074 0.000 2.407 251 N HA 0.148 4.888 4.740 -0.001 0.000 0.182 251 N C 0.595 175.941 175.510 -0.274 0.000 1.079 251 N CA 0.414 53.379 53.050 -0.142 0.000 0.882 251 N CB 0.608 39.066 38.487 -0.048 0.000 1.106 251 N HN 0.690 nan 8.380 nan 0.000 0.461 252 S N -0.004 115.641 115.700 -0.093 0.000 2.509 252 S HA 0.270 4.740 4.470 -0.001 0.000 0.297 252 S C 0.609 175.177 174.600 -0.054 0.000 1.118 252 S CA -0.715 57.446 58.200 -0.064 0.000 1.074 252 S CB 0.826 64.045 63.200 0.032 0.000 1.038 252 S HN 0.045 nan 8.310 nan 0.000 0.498 253 N N 2.474 121.095 118.700 -0.132 0.000 2.192 253 N HA -0.105 4.635 4.740 -0.001 0.000 0.188 253 N C 0.696 176.080 175.510 -0.210 0.000 1.013 253 N CA 1.615 54.554 53.050 -0.185 0.000 0.863 253 N CB -0.510 37.771 38.487 -0.343 0.000 0.990 253 N HN 0.717 nan 8.380 nan 0.000 0.430 254 Y N 0.313 120.540 120.300 -0.122 0.000 2.578 254 Y HA 0.037 4.586 4.550 -0.001 0.000 0.297 254 Y C 1.089 177.015 175.900 0.044 0.000 1.176 254 Y CA 0.355 58.364 58.100 -0.152 0.000 1.315 254 Y CB 0.217 38.535 38.460 -0.236 0.000 1.031 254 Y HN -0.005 nan 8.280 nan 0.000 0.524 255 D N 0.189 120.674 120.400 0.142 0.000 2.369 255 D HA 0.098 4.737 4.640 -0.001 0.000 0.211 255 D C 0.806 177.171 176.300 0.107 0.000 1.077 255 D CA 0.139 54.210 54.000 0.118 0.000 0.842 255 D CB 0.048 40.898 40.800 0.082 0.000 0.947 255 D HN 0.379 nan 8.370 nan 0.000 0.509 256 I N -0.503 120.142 120.570 0.124 0.000 3.004 256 I HA 0.052 4.221 4.170 -0.001 0.000 0.287 256 I C 1.532 177.703 176.117 0.091 0.000 1.144 256 I CA -0.663 60.691 61.300 0.089 0.000 1.353 256 I CB 0.864 38.910 38.000 0.077 0.000 1.417 256 I HN -0.289 nan 8.210 nan 0.000 0.602 257 D N 3.194 123.618 120.400 0.040 0.000 2.116 257 D HA -0.300 4.340 4.640 -0.001 0.000 0.193 257 D C 1.898 178.202 176.300 0.007 0.000 0.998 257 D CA 1.841 55.855 54.000 0.023 0.000 0.836 257 D CB -0.461 40.339 40.800 0.000 0.000 0.951 257 D HN 0.782 nan 8.370 nan 0.000 0.449 258 L N -1.156 120.046 121.223 -0.036 0.000 1.989 258 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 258 L C 2.588 179.362 176.870 -0.160 0.000 1.071 258 L CA 1.537 56.291 54.840 -0.144 0.000 0.749 258 L CB -0.320 41.584 42.059 -0.258 0.000 0.890 258 L HN -0.095 nan 8.230 nan 0.000 0.431 259 F N -0.543 119.408 119.950 0.002 0.000 2.293 259 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 259 F C 2.625 178.464 175.800 0.065 0.000 1.089 259 F CA 0.674 58.702 58.000 0.045 0.000 1.377 259 F CB -0.115 38.926 39.000 0.069 0.000 1.051 259 F HN -0.059 nan 8.300 nan 0.000 0.511 260 R N -0.332 120.294 120.500 0.210 0.000 2.083 260 R HA -0.135 4.204 4.340 -0.001 0.000 0.237 260 R C 2.068 178.420 176.300 0.088 0.000 1.137 260 R CA 1.998 58.178 56.100 0.134 0.000 0.951 260 R CB -0.957 29.397 30.300 0.091 0.000 0.851 260 R HN 0.188 nan 8.270 nan 0.000 0.434 261 T N 1.522 116.108 114.554 0.054 0.000 2.777 261 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 261 T C 1.697 176.412 174.700 0.025 0.000 1.040 261 T CA 0.873 62.986 62.100 0.022 0.000 1.141 261 T CB -0.177 68.687 68.868 -0.007 0.000 0.868 261 T HN 0.041 nan 8.240 nan 0.000 0.444 262 L N 0.917 122.158 121.223 0.030 0.000 2.056 262 L HA 0.125 4.465 4.340 -0.001 0.000 0.207 262 L C 2.121 179.049 176.870 0.096 0.000 1.078 262 L CA 1.413 56.277 54.840 0.040 0.000 0.749 262 L CB -0.612 41.453 42.059 0.009 0.000 0.901 262 L HN 0.264 nan 8.230 nan 0.000 0.433 263 I N -1.091 119.566 120.570 0.146 0.000 2.286 263 I HA -0.322 3.848 4.170 -0.001 0.000 0.248 263 I C 2.443 178.598 176.117 0.063 0.000 1.115 263 I CA 1.036 62.408 61.300 0.121 0.000 1.392 263 I CB -0.229 37.852 38.000 0.135 0.000 1.065 263 I HN 0.402 nan 8.210 nan 0.000 0.418 264 Q N 0.422 120.253 119.800 0.052 0.000 2.084 264 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 264 Q C 2.463 178.474 176.000 0.018 0.000 0.978 264 Q CA 1.801 57.620 55.803 0.027 0.000 0.844 264 Q CB -0.261 28.490 28.738 0.022 0.000 0.898 264 Q HN 0.596 nan 8.270 nan 0.000 0.426 265 A N 0.136 122.969 122.820 0.022 0.000 1.930 265 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 265 A C 2.285 179.885 177.584 0.027 0.000 1.175 265 A CA 1.176 53.221 52.037 0.013 0.000 0.627 265 A CB -0.527 18.474 19.000 0.002 0.000 0.815 265 A HN 0.213 nan 8.150 nan 0.000 0.443 266 V N -0.117 119.826 119.914 0.048 0.000 2.343 266 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 266 V C 3.041 179.136 176.094 0.001 0.000 1.051 266 V CA 1.865 64.201 62.300 0.061 0.000 1.036 266 V CB -1.253 30.620 31.823 0.083 0.000 0.654 266 V HN 0.602 nan 8.190 nan 0.000 0.451 267 A N -0.181 122.635 122.820 -0.007 0.000 1.902 267 A HA -0.271 4.049 4.320 -0.001 0.000 0.217 267 A C 2.355 179.920 177.584 -0.032 0.000 1.181 267 A CA 2.205 54.224 52.037 -0.030 0.000 0.623 267 A CB -0.500 18.488 19.000 -0.019 0.000 0.818 267 A HN 0.526 nan 8.150 nan 0.000 0.443 268 K N 0.064 120.454 120.400 -0.016 0.000 2.032 268 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 268 K C 1.855 178.445 176.600 -0.018 0.000 1.048 268 K CA 2.090 58.368 56.287 -0.015 0.000 0.927 268 K CB -0.336 32.159 32.500 -0.009 0.000 0.712 268 K HN 0.467 nan 8.250 nan 0.000 0.441 269 V N -1.162 118.747 119.914 -0.008 0.000 2.951 269 V HA -0.055 4.065 4.120 -0.001 0.000 0.255 269 V C 1.910 177.979 176.094 -0.041 0.000 1.088 269 V CA 1.714 64.021 62.300 0.012 0.000 1.109 269 V CB -0.541 31.331 31.823 0.082 0.000 0.724 269 V HN 0.473 nan 8.190 nan 0.000 0.471 270 T N -3.458 111.016 114.554 -0.132 0.000 3.037 270 T HA 0.411 4.760 4.350 -0.001 0.000 0.251 270 T C 1.777 176.389 174.700 -0.147 0.000 1.079 270 T CA 0.936 62.881 62.100 -0.257 0.000 1.067 270 T CB 0.346 68.993 68.868 -0.368 0.000 0.948 270 T HN 1.527 nan 8.240 nan 0.000 0.496 271 G N 1.508 110.254 108.800 -0.089 0.000 2.159 271 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.256 271 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.256 271 G C 0.314 175.177 174.900 -0.061 0.000 0.977 271 G CA -0.035 45.028 45.100 -0.062 0.000 0.652 271 G HN 1.162 nan 8.290 nan 0.000 0.531 272 A N -0.190 122.585 122.820 -0.075 0.000 2.386 272 A HA 0.715 5.034 4.320 -0.001 0.000 0.248 272 A C 1.496 179.054 177.584 -0.045 0.000 1.082 272 A CA 1.500 53.498 52.037 -0.064 0.000 0.789 272 A CB 0.434 19.389 19.000 -0.075 0.000 1.025 272 A HN 1.436 nan 8.150 nan 0.000 0.490 273 T N -1.987 112.544 114.554 -0.038 0.000 2.964 273 T HA 0.118 4.467 4.350 -0.001 0.000 0.249 273 T C 0.264 174.948 174.700 -0.027 0.000 1.000 273 T CA 0.575 62.658 62.100 -0.028 0.000 0.992 273 T CB -0.208 68.646 68.868 -0.024 0.000 1.087 273 T HN 0.553 nan 8.240 nan 0.000 0.489 274 D N 1.804 122.185 120.400 -0.032 0.000 2.383 274 D HA 0.195 4.834 4.640 -0.001 0.000 0.245 274 D C 0.918 177.197 176.300 -0.035 0.000 1.263 274 D CA -0.467 53.514 54.000 -0.032 0.000 0.936 274 D CB 0.135 40.914 40.800 -0.036 0.000 1.053 274 D HN 0.284 nan 8.370 nan 0.000 0.507 275 L N 2.540 123.748 121.223 -0.026 0.000 2.622 275 L HA -0.075 4.264 4.340 -0.001 0.000 0.233 275 L C 1.938 178.788 176.870 -0.034 0.000 1.156 275 L CA 0.549 55.375 54.840 -0.023 0.000 0.866 275 L CB -0.302 41.753 42.059 -0.007 0.000 0.980 275 L HN 0.362 nan 8.230 nan 0.000 0.448 276 S N -2.461 113.214 115.700 -0.042 0.000 2.535 276 S HA 0.011 4.480 4.470 -0.001 0.000 0.214 276 S C 0.934 175.485 174.600 -0.082 0.000 0.980 276 S CA -0.487 57.681 58.200 -0.054 0.000 0.907 276 S CB -0.188 62.988 63.200 -0.041 0.000 0.790 276 S HN 0.356 nan 8.310 nan 0.000 0.510 277 N N 3.177 121.829 118.700 -0.080 0.000 2.454 277 N HA 0.003 4.742 4.740 -0.001 0.000 0.260 277 N C 1.057 176.482 175.510 -0.141 0.000 1.218 277 N CA 0.316 53.309 53.050 -0.095 0.000 0.904 277 N CB 1.049 39.490 38.487 -0.076 0.000 1.065 277 N HN 0.657 nan 8.380 nan 0.000 0.462 278 K N 1.444 121.740 120.400 -0.173 0.000 2.283 278 K HA -0.034 4.286 4.320 -0.001 0.000 0.202 278 K C 1.424 177.849 176.600 -0.290 0.000 1.048 278 K CA 1.054 57.182 56.287 -0.265 0.000 0.948 278 K CB 0.030 32.343 32.500 -0.312 0.000 0.742 278 K HN 0.247 nan 8.250 nan 0.000 0.458 279 S N 1.257 116.849 115.700 -0.181 0.000 2.399 279 S HA 0.000 4.470 4.470 -0.001 0.000 0.231 279 S C 1.735 176.221 174.600 -0.190 0.000 1.022 279 S CA 0.976 59.080 58.200 -0.160 0.000 0.983 279 S CB -0.277 62.960 63.200 0.061 0.000 0.803 279 S HN 0.265 nan 8.310 nan 0.000 0.480 280 L N 0.814 121.948 121.223 -0.149 0.000 2.046 280 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 280 L C 2.668 179.466 176.870 -0.120 0.000 1.077 280 L CA 1.220 56.000 54.840 -0.100 0.000 0.747 280 L CB -0.411 41.605 42.059 -0.072 0.000 0.896 280 L HN 0.231 nan 8.230 nan 0.000 0.432 281 R N -0.645 119.698 120.500 -0.262 0.000 2.075 281 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 281 R C 2.250 178.340 176.300 -0.350 0.000 1.126 281 R CA 1.067 56.905 56.100 -0.437 0.000 0.963 281 R CB -0.517 29.220 30.300 -0.939 0.000 0.858 281 R HN 0.178 nan 8.270 nan 0.000 0.435 282 V N 1.643 121.294 119.914 -0.438 0.000 2.343 282 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 282 V C 2.276 178.082 176.094 -0.481 0.000 1.051 282 V CA 1.756 63.712 62.300 -0.574 0.000 1.036 282 V CB -0.376 30.875 31.823 -0.953 0.000 0.654 282 V HN 0.262 nan 8.190 nan 0.000 0.451 283 I N 0.289 120.721 120.570 -0.230 0.000 2.252 283 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 283 I C 2.663 178.931 176.117 0.252 0.000 1.102 283 I CA 1.320 62.666 61.300 0.078 0.000 1.385 283 I CB -0.594 37.523 38.000 0.196 0.000 1.064 283 I HN 0.274 nan 8.210 nan 0.000 0.414 284 A N 0.620 123.564 122.820 0.207 0.000 1.908 284 A HA -0.322 3.997 4.320 -0.001 0.000 0.218 284 A C 1.978 179.830 177.584 0.447 0.000 1.181 284 A CA 2.453 54.689 52.037 0.331 0.000 0.627 284 A CB -0.817 18.440 19.000 0.428 0.000 0.818 284 A HN 0.513 nan 8.150 nan 0.000 0.445 285 D N -1.700 118.969 120.400 0.449 0.000 2.097 285 D HA -0.200 4.440 4.640 -0.001 0.000 0.195 285 D C 1.755 178.357 176.300 0.504 0.000 0.989 285 D CA 1.516 55.827 54.000 0.518 0.000 0.827 285 D CB -0.152 40.953 40.800 0.509 0.000 0.966 285 D HN 0.515 nan 8.370 nan 0.000 0.456 286 H N -0.533 118.708 119.070 0.286 0.000 2.423 286 H HA -0.000 4.555 4.556 -0.001 0.000 0.297 286 H C 1.871 177.430 175.328 0.385 0.000 1.075 286 H CA 0.830 57.057 56.048 0.299 0.000 1.342 286 H CB -0.481 29.420 29.762 0.232 0.000 1.395 286 H HN 0.244 nan 8.280 nan 0.000 0.530 287 I N 0.948 121.804 120.570 0.477 0.000 2.361 287 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 287 I C 2.107 178.206 176.117 -0.030 0.000 1.133 287 I CA 1.200 62.533 61.300 0.055 0.000 1.413 287 I CB -0.162 37.725 38.000 -0.188 0.000 1.073 287 I HN 0.060 nan 8.210 nan 0.000 0.424 288 R N 0.163 120.673 120.500 0.016 0.000 2.070 288 R HA -0.126 4.213 4.340 -0.001 0.000 0.233 288 R C 2.446 178.604 176.300 -0.237 0.000 1.137 288 R CA 1.889 57.863 56.100 -0.211 0.000 0.945 288 R CB -0.997 29.139 30.300 -0.274 0.000 0.845 288 R HN 0.559 nan 8.270 nan 0.000 0.430 289 S N 0.665 116.392 115.700 0.045 0.000 2.368 289 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 289 S C 2.437 177.067 174.600 0.049 0.000 1.030 289 S CA 1.298 59.576 58.200 0.130 0.000 0.999 289 S CB -0.766 62.535 63.200 0.169 0.000 0.844 289 S HN 0.339 nan 8.310 nan 0.000 0.459 290 C N 2.283 121.624 119.300 0.068 0.000 2.432 290 C HA 0.194 4.653 4.460 -0.001 0.000 0.277 290 C C 3.393 178.368 174.990 -0.025 0.000 1.249 290 C CA 0.627 59.680 59.018 0.058 0.000 1.725 290 C CB -1.714 26.162 27.740 0.225 0.000 2.028 290 C HN 0.754 nan 8.230 nan 0.000 0.477 291 A N -0.339 122.416 122.820 -0.108 0.000 1.902 291 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 291 A C 1.876 179.318 177.584 -0.236 0.000 1.181 291 A CA 1.506 53.411 52.037 -0.219 0.000 0.623 291 A CB -0.784 18.010 19.000 -0.343 0.000 0.818 291 A HN 0.522 nan 8.150 nan 0.000 0.443 292 F N -0.155 119.668 119.950 -0.211 0.000 2.206 292 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 292 F C 2.098 177.855 175.800 -0.073 0.000 1.090 292 F CA 1.116 59.032 58.000 -0.140 0.000 1.323 292 F CB -0.295 38.618 39.000 -0.145 0.000 1.028 292 F HN 0.088 nan 8.300 nan 0.000 0.492 293 L N -0.355 120.910 121.223 0.071 0.000 2.046 293 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 293 L C 2.295 179.164 176.870 -0.002 0.000 1.077 293 L CA 1.349 56.170 54.840 -0.031 0.000 0.747 293 L CB -0.628 41.328 42.059 -0.172 0.000 0.896 293 L HN 0.135 nan 8.230 nan 0.000 0.432 294 I N -0.290 120.270 120.570 -0.018 0.000 2.226 294 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 294 I C 2.774 178.875 176.117 -0.026 0.000 1.100 294 I CA 1.126 62.415 61.300 -0.017 0.000 1.374 294 I CB -0.506 37.472 38.000 -0.036 0.000 1.057 294 I HN 0.190 nan 8.210 nan 0.000 0.413 295 A N 0.144 122.927 122.820 -0.061 0.000 1.978 295 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 295 A C 1.678 179.261 177.584 -0.001 0.000 1.170 295 A CA 1.942 53.939 52.037 -0.067 0.000 0.636 295 A CB -0.450 18.457 19.000 -0.156 0.000 0.810 295 A HN 0.347 nan 8.150 nan 0.000 0.448 296 D N -1.788 118.636 120.400 0.039 0.000 2.328 296 D HA 0.326 4.966 4.640 -0.001 0.000 0.221 296 D C 1.237 177.578 176.300 0.069 0.000 1.072 296 D CA 1.060 55.100 54.000 0.068 0.000 0.850 296 D CB 0.318 41.179 40.800 0.101 0.000 0.922 296 D HN 0.577 nan 8.370 nan 0.000 0.516 297 G N -0.313 108.519 108.800 0.053 0.000 2.184 297 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.206 297 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.206 297 G C 0.298 175.243 174.900 0.075 0.000 0.995 297 G CA -0.074 45.062 45.100 0.060 0.000 0.651 297 G HN 0.227 nan 8.290 nan 0.000 0.511 298 V N 2.955 122.920 119.914 0.085 0.000 2.530 298 V HA 0.643 4.762 4.120 -0.001 0.000 0.282 298 V C 0.657 176.797 176.094 0.076 0.000 1.048 298 V CA 0.013 62.378 62.300 0.109 0.000 0.997 298 V CB 1.436 33.346 31.823 0.145 0.000 0.987 298 V HN 0.303 nan 8.190 nan 0.000 0.477 299 M N 5.754 125.402 119.600 0.080 0.000 2.456 299 M HA 0.484 4.964 4.480 -0.001 0.000 0.324 299 M C -2.678 173.667 176.300 0.076 0.000 1.124 299 M CA -2.713 52.624 55.300 0.062 0.000 0.959 299 M CB 1.506 34.136 32.600 0.049 0.000 1.692 299 M HN 0.288 nan 8.290 nan 0.000 0.444 300 P HA 0.151 nan 4.420 nan 0.000 0.265 300 P C -0.506 176.844 177.300 0.083 0.000 1.193 300 P CA 0.184 63.329 63.100 0.076 0.000 0.765 300 P CB 0.573 32.306 31.700 0.054 0.000 0.823 301 S N 1.666 117.437 115.700 0.119 0.000 2.703 301 S HA 0.366 4.835 4.470 -0.001 0.000 0.273 301 S C -0.174 174.522 174.600 0.159 0.000 1.178 301 S CA -0.742 57.521 58.200 0.105 0.000 0.838 301 S CB 0.724 63.973 63.200 0.082 0.000 1.178 301 S HN 0.209 nan 8.310 nan 0.000 0.494 302 N N 1.892 120.625 118.700 0.055 0.000 2.251 302 N HA 0.253 4.992 4.740 -0.001 0.000 0.217 302 N C -0.713 174.683 175.510 -0.189 0.000 1.124 302 N CA 0.064 53.050 53.050 -0.105 0.000 0.843 302 N CB 0.166 38.560 38.487 -0.156 0.000 1.024 302 N HN 0.740 nan 8.380 nan 0.000 0.501 303 E N -0.177 120.028 120.200 0.008 0.000 2.356 303 E HA 0.330 4.680 4.350 -0.001 0.000 0.275 303 E C -0.083 176.583 176.600 0.110 0.000 0.904 303 E CA -0.578 55.837 56.400 0.025 0.000 0.757 303 E CB 1.538 31.237 29.700 -0.001 0.000 1.232 303 E HN -0.228 nan 8.360 nan 0.000 0.442 304 N N 1.332 120.092 118.700 0.100 0.000 1.156 304 N HA -0.309 4.430 4.740 -0.001 0.000 0.125 304 N C 1.227 176.793 175.510 0.093 0.000 0.726 304 N CA 2.005 55.096 53.050 0.069 0.000 0.887 304 N CB -0.821 37.679 38.487 0.023 0.000 1.163 304 N HN 0.699 nan 8.380 nan 0.000 0.564 305 R N 0.846 121.377 120.500 0.053 0.000 2.081 305 R HA -0.040 4.300 4.340 -0.001 0.000 0.235 305 R C 2.347 178.808 176.300 0.269 0.000 1.131 305 R CA 1.647 57.822 56.100 0.124 0.000 0.960 305 R CB -0.774 29.613 30.300 0.145 0.000 0.856 305 R HN 0.676 nan 8.270 nan 0.000 0.436 306 G N 0.102 109.021 108.800 0.200 0.000 2.450 306 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.220 306 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.220 306 G C 1.168 176.200 174.900 0.220 0.000 1.130 306 G CA 0.550 45.762 45.100 0.186 0.000 0.760 306 G HN 0.308 nan 8.290 nan 0.000 0.557 307 Y N 1.070 121.421 120.300 0.085 0.000 2.337 307 Y HA 0.026 4.576 4.550 -0.001 0.000 0.293 307 Y C 2.769 178.719 175.900 0.084 0.000 1.123 307 Y CA 0.559 58.702 58.100 0.071 0.000 1.201 307 Y CB -0.165 38.338 38.460 0.073 0.000 1.011 307 Y HN 0.049 nan 8.280 nan 0.000 0.545 308 V N 0.072 120.043 119.914 0.094 0.000 2.295 308 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 308 V C 2.384 178.496 176.094 0.030 0.000 1.049 308 V CA 1.711 64.044 62.300 0.055 0.000 1.024 308 V CB -1.081 30.906 31.823 0.274 0.000 0.648 308 V HN 0.424 nan 8.190 nan 0.000 0.447 309 L N 0.795 122.083 121.223 0.108 0.000 1.989 309 L HA -0.200 4.139 4.340 -0.001 0.000 0.211 309 L C 2.625 179.481 176.870 -0.023 0.000 1.071 309 L CA 2.500 57.365 54.840 0.042 0.000 0.749 309 L CB -0.802 41.303 42.059 0.078 0.000 0.890 309 L HN 0.292 nan 8.230 nan 0.000 0.431 310 R N -0.639 119.845 120.500 -0.027 0.000 2.083 310 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 310 R C 2.448 178.619 176.300 -0.214 0.000 1.137 310 R CA 1.873 57.924 56.100 -0.082 0.000 0.951 310 R CB -0.283 30.023 30.300 0.009 0.000 0.851 310 R HN 0.354 nan 8.270 nan 0.000 0.434 311 R N 0.109 120.418 120.500 -0.319 0.000 2.091 311 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 311 R C 2.369 178.529 176.300 -0.232 0.000 1.136 311 R CA 2.079 57.969 56.100 -0.349 0.000 0.959 311 R CB -0.400 29.647 30.300 -0.421 0.000 0.856 311 R HN 0.347 nan 8.270 nan 0.000 0.437 312 I N 0.327 120.782 120.570 -0.190 0.000 2.252 312 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 312 I C 2.239 178.261 176.117 -0.159 0.000 1.102 312 I CA 1.185 62.355 61.300 -0.218 0.000 1.385 312 I CB -0.282 37.572 38.000 -0.244 0.000 1.064 312 I HN 0.118 nan 8.210 nan 0.000 0.414 313 I N 0.704 121.201 120.570 -0.121 0.000 2.127 313 I HA -0.309 3.860 4.170 -0.001 0.000 0.241 313 I C 2.762 178.726 176.117 -0.254 0.000 1.075 313 I CA 1.602 62.811 61.300 -0.152 0.000 1.334 313 I CB -0.431 37.554 38.000 -0.026 0.000 1.040 313 I HN 0.159 nan 8.210 nan 0.000 0.405 314 R N 0.281 120.618 120.500 -0.272 0.000 2.092 314 R HA -0.103 4.236 4.340 -0.001 0.000 0.231 314 R C 2.446 178.665 176.300 -0.135 0.000 1.119 314 R CA 1.034 56.909 56.100 -0.374 0.000 0.970 314 R CB -0.288 29.426 30.300 -0.977 0.000 0.864 314 R HN 0.365 nan 8.270 nan 0.000 0.440 315 R N 0.347 120.789 120.500 -0.097 0.000 2.092 315 R HA -0.058 4.281 4.340 -0.001 0.000 0.231 315 R C 2.340 178.756 176.300 0.193 0.000 1.119 315 R CA 1.344 57.486 56.100 0.070 0.000 0.970 315 R CB -0.295 30.093 30.300 0.146 0.000 0.864 315 R HN 0.193 nan 8.270 nan 0.000 0.440 316 A N 0.543 123.422 122.820 0.099 0.000 1.902 316 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 316 A C 2.314 179.899 177.584 0.001 0.000 1.181 316 A CA 1.363 53.379 52.037 -0.035 0.000 0.623 316 A CB -0.534 18.145 19.000 -0.536 0.000 0.818 316 A HN 0.119 nan 8.150 nan 0.000 0.443 317 V N 0.248 120.105 119.914 -0.095 0.000 2.343 317 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 317 V C 2.744 178.971 176.094 0.223 0.000 1.051 317 V CA 2.092 64.472 62.300 0.134 0.000 1.036 317 V CB -0.829 31.075 31.823 0.135 0.000 0.654 317 V HN 0.546 nan 8.190 nan 0.000 0.451 318 R N -0.510 120.078 120.500 0.146 0.000 2.091 318 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 318 R C 2.276 178.555 176.300 -0.035 0.000 1.136 318 R CA 1.813 57.929 56.100 0.026 0.000 0.959 318 R CB -0.756 29.515 30.300 -0.049 0.000 0.856 318 R HN 0.606 nan 8.270 nan 0.000 0.437 319 H N -1.263 117.816 119.070 0.016 0.000 2.387 319 H HA -0.064 4.491 4.556 -0.001 0.000 0.299 319 H C 1.835 177.128 175.328 -0.059 0.000 1.090 319 H CA 1.528 57.559 56.048 -0.029 0.000 1.332 319 H CB -0.166 29.562 29.762 -0.057 0.000 1.386 319 H HN 0.405 nan 8.280 nan 0.000 0.516 320 G N 0.817 109.675 108.800 0.095 0.000 2.422 320 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.218 320 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.218 320 G C 1.698 176.486 174.900 -0.187 0.000 1.146 320 G CA 0.534 45.475 45.100 -0.266 0.000 0.769 320 G HN 0.393 nan 8.290 nan 0.000 0.547 321 N N 0.334 119.019 118.700 -0.025 0.000 2.120 321 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 321 N C 2.205 177.676 175.510 -0.064 0.000 1.024 321 N CA 1.295 54.325 53.050 -0.034 0.000 0.852 321 N CB -0.232 38.245 38.487 -0.016 0.000 1.003 321 N HN 0.345 nan 8.380 nan 0.000 0.424 322 M N 0.534 120.091 119.600 -0.072 0.000 2.213 322 M HA -0.075 4.405 4.480 -0.001 0.000 0.263 322 M C 1.630 177.888 176.300 -0.071 0.000 1.062 322 M CA 1.049 56.305 55.300 -0.074 0.000 1.105 322 M CB 0.119 32.662 32.600 -0.094 0.000 1.385 322 M HN 0.144 nan 8.290 nan 0.000 0.417 323 L N -0.580 120.589 121.223 -0.090 0.000 2.478 323 L HA 0.099 4.438 4.340 -0.001 0.000 0.223 323 L C 1.235 178.042 176.870 -0.106 0.000 1.140 323 L CA 0.604 55.383 54.840 -0.103 0.000 0.842 323 L CB -0.317 41.658 42.059 -0.140 0.000 0.953 323 L HN 0.660 nan 8.230 nan 0.000 0.452 324 G N -0.001 108.738 108.800 -0.103 0.000 2.131 324 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.201 324 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.201 324 G C 0.315 175.160 174.900 -0.092 0.000 1.000 324 G CA -0.178 44.874 45.100 -0.080 0.000 0.680 324 G HN 0.437 nan 8.290 nan 0.000 0.514 325 A N -0.127 122.605 122.820 -0.147 0.000 2.524 325 A HA 0.564 4.883 4.320 -0.001 0.000 0.250 325 A C 1.300 178.869 177.584 -0.025 0.000 1.078 325 A CA 1.266 53.218 52.037 -0.143 0.000 0.761 325 A CB 0.235 19.039 19.000 -0.327 0.000 1.012 325 A HN 0.496 nan 8.150 nan 0.000 0.500 326 K N 0.966 121.368 120.400 0.002 0.000 2.262 326 K HA 0.029 4.349 4.320 -0.001 0.000 0.200 326 K C 0.483 177.122 176.600 0.065 0.000 1.049 326 K CA 1.214 57.517 56.287 0.026 0.000 0.979 326 K CB 0.217 32.727 32.500 0.016 0.000 0.773 326 K HN 0.952 nan 8.250 nan 0.000 0.474 327 E N 0.130 120.391 120.200 0.102 0.000 2.392 327 E HA 0.240 4.590 4.350 -0.001 0.000 0.269 327 E C -1.098 175.644 176.600 0.237 0.000 0.924 327 E CA -0.952 55.532 56.400 0.141 0.000 0.784 327 E CB 0.963 30.733 29.700 0.116 0.000 1.292 327 E HN -0.240 nan 8.360 nan 0.000 0.447 328 T N 1.818 116.513 114.554 0.235 0.000 2.800 328 T HA -0.005 4.345 4.350 -0.001 0.000 0.283 328 T C 0.118 175.007 174.700 0.316 0.000 0.999 328 T CA 0.712 62.985 62.100 0.288 0.000 1.176 328 T CB -0.405 68.637 68.868 0.291 0.000 0.973 328 T HN 0.532 nan 8.240 nan 0.000 0.519 329 F N 0.758 120.800 119.950 0.152 0.000 2.729 329 F HA 0.397 4.924 4.527 -0.000 0.000 0.304 329 F C 1.441 177.251 175.800 0.017 0.000 1.008 329 F CA -0.617 57.396 58.000 0.021 0.000 1.188 329 F CB -0.357 38.675 39.000 0.053 0.000 0.980 329 F HN 0.446 nan 8.300 nan 0.000 0.627 330 F N 2.511 121.842 119.950 -1.031 0.000 2.134 330 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 330 F C 2.598 178.242 175.800 -0.259 0.000 1.097 330 F CA 1.833 59.388 58.000 -0.741 0.000 1.264 330 F CB -1.000 37.579 39.000 -0.701 0.000 1.001 330 F HN 0.256 nan 8.300 nan 0.000 0.479 331 Y N -0.147 120.038 120.300 -0.191 0.000 2.403 331 Y HA -0.059 4.491 4.550 0.001 0.000 0.291 331 Y C 1.812 177.617 175.900 -0.158 0.000 1.143 331 Y CA 1.210 59.190 58.100 -0.200 0.000 1.257 331 Y CB -1.331 37.068 38.460 -0.103 0.000 0.984 331 Y HN -0.024 nan 8.280 nan 0.000 0.550 332 K N 0.751 120.657 120.400 -0.824 0.000 2.504 332 K HA 0.057 4.376 4.320 -0.001 0.000 0.195 332 K C 1.245 177.684 176.600 -0.269 0.000 1.036 332 K CA 0.794 56.733 56.287 -0.580 0.000 0.984 332 K CB -0.087 32.106 32.500 -0.511 0.000 0.788 332 K HN 0.460 nan 8.250 nan 0.000 0.488 333 L N 0.006 121.075 121.223 -0.256 0.000 2.567 333 L HA -0.009 4.330 4.340 -0.001 0.000 0.225 333 L C 1.792 178.535 176.870 -0.211 0.000 1.119 333 L CA -0.078 54.649 54.840 -0.188 0.000 0.871 333 L CB 0.139 42.100 42.059 -0.163 0.000 1.036 333 L HN -0.091 nan 8.230 nan 0.000 0.459 334 V N 0.422 120.197 119.914 -0.232 0.000 2.295 334 V HA -0.189 3.931 4.120 -0.001 0.000 0.246 334 V C 2.620 178.614 176.094 -0.168 0.000 1.049 334 V CA 2.136 64.306 62.300 -0.217 0.000 1.024 334 V CB -1.135 30.576 31.823 -0.187 0.000 0.648 334 V HN 0.557 nan 8.190 nan 0.000 0.447 335 G N 0.726 109.449 108.800 -0.128 0.000 2.480 335 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 335 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 335 G C -0.155 174.688 174.900 -0.094 0.000 1.200 335 G CA 1.236 46.276 45.100 -0.099 0.000 0.782 335 G HN 0.507 nan 8.290 nan 0.000 0.554 336 P HA -0.100 nan 4.420 nan 0.000 0.216 336 P C 2.011 179.257 177.300 -0.089 0.000 1.150 336 P CA 0.664 63.719 63.100 -0.076 0.000 0.843 336 P CB -0.103 31.559 31.700 -0.064 0.000 0.787 337 L N -0.694 120.459 121.223 -0.117 0.000 2.017 337 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 337 L C 2.199 179.000 176.870 -0.115 0.000 1.073 337 L CA 1.718 56.480 54.840 -0.129 0.000 0.745 337 L CB -1.267 40.690 42.059 -0.170 0.000 0.894 337 L HN -0.136 nan 8.230 nan 0.000 0.432 338 I N -0.051 120.440 120.570 -0.132 0.000 2.248 338 I HA -0.318 3.852 4.170 -0.001 0.000 0.248 338 I C 1.817 177.893 176.117 -0.069 0.000 1.107 338 I CA 1.453 62.687 61.300 -0.109 0.000 1.373 338 I CB -0.539 37.389 38.000 -0.119 0.000 1.055 338 I HN 0.315 nan 8.210 nan 0.000 0.418 339 D N 0.001 120.361 120.400 -0.068 0.000 2.264 339 D HA -0.098 4.542 4.640 -0.001 0.000 0.208 339 D C 2.016 178.287 176.300 -0.049 0.000 0.966 339 D CA 1.327 55.296 54.000 -0.051 0.000 0.864 339 D CB 0.076 40.847 40.800 -0.048 0.000 0.933 339 D HN 0.402 nan 8.370 nan 0.000 0.499 340 V N -3.030 116.846 119.914 -0.062 0.000 3.643 340 V HA 0.155 4.274 4.120 -0.001 0.000 0.280 340 V C 1.630 177.686 176.094 -0.063 0.000 1.351 340 V CA 0.067 62.324 62.300 -0.072 0.000 1.073 340 V CB 0.230 31.987 31.823 -0.110 0.000 0.863 340 V HN -0.083 nan 8.190 nan 0.000 0.436 341 M N 1.145 120.725 119.600 -0.033 0.000 2.541 341 M HA 0.375 4.855 4.480 -0.001 0.000 0.252 341 M C 1.621 177.937 176.300 0.025 0.000 1.125 341 M CA 0.929 56.238 55.300 0.015 0.000 1.091 341 M CB -0.750 31.919 32.600 0.115 0.000 1.420 341 M HN 0.670 nan 8.290 nan 0.000 0.486 342 G N 1.386 110.189 108.800 0.006 0.000 2.582 342 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.288 342 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.288 342 G C 0.859 175.775 174.900 0.026 0.000 1.247 342 G CA 1.250 46.356 45.100 0.010 0.000 0.972 342 G HN 0.491 nan 8.290 nan 0.000 0.557 343 S N -0.017 115.699 115.700 0.028 0.000 2.474 343 S HA 0.265 4.734 4.470 -0.001 0.000 0.235 343 S C 2.452 177.087 174.600 0.059 0.000 0.997 343 S CA 1.612 59.833 58.200 0.035 0.000 0.949 343 S CB -0.252 62.965 63.200 0.029 0.000 0.766 343 S HN 2.027 nan 8.310 nan 0.000 0.517 344 A N 1.203 124.065 122.820 0.070 0.000 2.168 344 A HA 0.412 4.731 4.320 -0.001 0.000 0.215 344 A C 1.939 179.664 177.584 0.236 0.000 1.152 344 A CA 0.824 52.924 52.037 0.105 0.000 0.716 344 A CB -0.854 18.181 19.000 0.059 0.000 0.794 344 A HN 0.641 nan 8.150 nan 0.000 0.465 345 G N 0.044 108.965 108.800 0.202 0.000 3.393 345 G HA2 0.217 4.176 3.960 -0.001 0.000 0.255 345 G HA3 0.217 4.176 3.960 -0.001 0.000 0.255 345 G C 0.948 175.874 174.900 0.044 0.000 1.097 345 G CA 0.560 45.783 45.100 0.204 0.000 0.780 345 G HN 0.746 nan 8.290 nan 0.000 0.540 346 E N 0.715 120.952 120.200 0.062 0.000 2.118 346 E HA -0.181 4.169 4.350 -0.001 0.000 0.195 346 E C 1.037 177.633 176.600 -0.007 0.000 0.992 346 E CA 1.247 57.657 56.400 0.017 0.000 0.804 346 E CB -0.208 29.508 29.700 0.026 0.000 0.741 346 E HN 0.163 nan 8.360 nan 0.000 0.458 347 D N 0.706 121.119 120.400 0.021 0.000 2.178 347 D HA -0.102 4.537 4.640 -0.001 0.000 0.202 347 D C 1.982 178.224 176.300 -0.096 0.000 0.974 347 D CA 0.649 54.646 54.000 -0.006 0.000 0.841 347 D CB -0.068 40.765 40.800 0.056 0.000 0.953 347 D HN 0.189 nan 8.370 nan 0.000 0.478 348 L N 1.270 122.367 121.223 -0.211 0.000 2.072 348 L HA -0.055 4.284 4.340 -0.001 0.000 0.205 348 L C 2.091 178.825 176.870 -0.226 0.000 1.079 348 L CA 1.673 56.297 54.840 -0.360 0.000 0.752 348 L CB -0.448 41.162 42.059 -0.748 0.000 0.906 348 L HN -0.197 nan 8.230 nan 0.000 0.436 349 K N -0.349 119.951 120.400 -0.165 0.000 2.063 349 K HA -0.268 4.052 4.320 -0.001 0.000 0.208 349 K C 2.422 178.972 176.600 -0.084 0.000 1.048 349 K CA 1.725 57.945 56.287 -0.112 0.000 0.928 349 K CB -0.249 32.206 32.500 -0.075 0.000 0.713 349 K HN 0.288 nan 8.250 nan 0.000 0.442 350 R N 0.498 120.956 120.500 -0.070 0.000 2.127 350 R HA -0.151 4.189 4.340 -0.001 0.000 0.238 350 R C 0.845 177.111 176.300 -0.056 0.000 1.134 350 R CA 1.825 57.895 56.100 -0.051 0.000 0.975 350 R CB 0.091 30.369 30.300 -0.037 0.000 0.865 350 R HN 0.337 nan 8.270 nan 0.000 0.447 351 Q N -0.627 119.126 119.800 -0.078 0.000 2.165 351 Q HA 0.035 4.374 4.340 -0.001 0.000 0.245 351 Q C 0.787 176.734 176.000 -0.089 0.000 0.841 351 Q CA -0.284 55.475 55.803 -0.074 0.000 1.078 351 Q CB 1.152 29.846 28.738 -0.074 0.000 1.169 351 Q HN 0.362 nan 8.270 nan 0.000 0.475 352 Q N 1.134 120.879 119.800 -0.091 0.000 2.014 352 Q HA -0.267 4.072 4.340 -0.001 0.000 0.207 352 Q C 1.848 177.805 176.000 -0.070 0.000 0.993 352 Q CA 2.178 57.924 55.803 -0.096 0.000 0.850 352 Q CB -0.040 28.648 28.738 -0.083 0.000 0.916 352 Q HN 0.505 nan 8.270 nan 0.000 0.417 353 A N 0.168 122.957 122.820 -0.051 0.000 1.902 353 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 353 A C 1.973 179.530 177.584 -0.046 0.000 1.181 353 A CA 1.778 53.791 52.037 -0.039 0.000 0.623 353 A CB -0.771 18.209 19.000 -0.033 0.000 0.818 353 A HN 0.555 nan 8.150 nan 0.000 0.443 354 Q N -0.044 119.727 119.800 -0.049 0.000 2.084 354 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 354 Q C 1.811 177.779 176.000 -0.053 0.000 0.978 354 Q CA 2.242 58.017 55.803 -0.047 0.000 0.844 354 Q CB -0.576 28.138 28.738 -0.041 0.000 0.898 354 Q HN 0.324 nan 8.270 nan 0.000 0.426 355 V N 0.828 120.701 119.914 -0.069 0.000 2.358 355 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 355 V C 2.090 178.144 176.094 -0.066 0.000 1.047 355 V CA 2.174 64.424 62.300 -0.082 0.000 1.035 355 V CB -0.608 31.136 31.823 -0.132 0.000 0.658 355 V HN 0.434 nan 8.190 nan 0.000 0.452 356 E N 0.488 120.658 120.200 -0.051 0.000 2.058 356 E HA -0.330 4.020 4.350 -0.001 0.000 0.194 356 E C 2.253 178.817 176.600 -0.060 0.000 0.997 356 E CA 1.749 58.151 56.400 0.002 0.000 0.801 356 E CB -0.174 29.561 29.700 0.059 0.000 0.746 356 E HN 0.850 nan 8.360 nan 0.000 0.450 357 Q N 0.536 120.283 119.800 -0.087 0.000 2.119 357 Q HA -0.101 4.239 4.340 -0.001 0.000 0.201 357 Q C 2.057 178.007 176.000 -0.084 0.000 0.972 357 Q CA 1.406 57.137 55.803 -0.121 0.000 0.847 357 Q CB -0.608 28.075 28.738 -0.092 0.000 0.903 357 Q HN 0.071 nan 8.270 nan 0.000 0.433 358 V N 1.052 120.937 119.914 -0.049 0.000 2.295 358 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 358 V C 2.338 178.432 176.094 0.000 0.000 1.049 358 V CA 1.815 64.103 62.300 -0.021 0.000 1.024 358 V CB -0.599 31.216 31.823 -0.012 0.000 0.648 358 V HN 0.388 nan 8.190 nan 0.000 0.447 359 L N -0.379 120.850 121.223 0.010 0.000 2.093 359 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 359 L C 2.569 179.487 176.870 0.079 0.000 1.085 359 L CA 1.737 56.623 54.840 0.077 0.000 0.755 359 L CB -0.585 41.513 42.059 0.066 0.000 0.904 359 L HN 0.303 nan 8.230 nan 0.000 0.435 360 K N -0.190 120.190 120.400 -0.033 0.000 2.026 360 K HA -0.167 4.152 4.320 -0.001 0.000 0.208 360 K C 2.055 178.614 176.600 -0.069 0.000 1.048 360 K CA 1.896 58.088 56.287 -0.159 0.000 0.929 360 K CB -0.054 32.105 32.500 -0.568 0.000 0.713 360 K HN 0.158 nan 8.250 nan 0.000 0.439 361 T N 0.764 115.282 114.554 -0.060 0.000 2.708 361 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 361 T C 1.622 176.337 174.700 0.025 0.000 1.037 361 T CA 1.797 63.884 62.100 -0.021 0.000 1.146 361 T CB -0.251 68.605 68.868 -0.022 0.000 0.865 361 T HN 0.367 nan 8.240 nan 0.000 0.435 362 E N 1.274 121.499 120.200 0.041 0.000 2.077 362 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 362 E C 2.110 178.775 176.600 0.109 0.000 0.989 362 E CA 1.522 57.962 56.400 0.066 0.000 0.800 362 E CB -0.200 29.535 29.700 0.058 0.000 0.746 362 E HN 0.629 nan 8.360 nan 0.000 0.452 363 E N 0.038 120.305 120.200 0.110 0.000 2.072 363 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 363 E C 1.864 178.546 176.600 0.138 0.000 0.985 363 E CA 1.298 57.780 56.400 0.138 0.000 0.801 363 E CB -0.055 29.703 29.700 0.098 0.000 0.750 363 E HN 0.375 nan 8.360 nan 0.000 0.452 364 E N 0.340 120.596 120.200 0.092 0.000 2.077 364 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 364 E C 2.163 178.816 176.600 0.088 0.000 0.989 364 E CA 1.181 57.625 56.400 0.073 0.000 0.800 364 E CB -0.089 29.632 29.700 0.035 0.000 0.746 364 E HN 0.325 nan 8.360 nan 0.000 0.452 365 Q N -0.011 119.850 119.800 0.103 0.000 2.084 365 Q HA -0.207 4.133 4.340 -0.001 0.000 0.202 365 Q C 1.950 178.071 176.000 0.203 0.000 0.978 365 Q CA 1.292 57.167 55.803 0.120 0.000 0.844 365 Q CB -0.120 28.679 28.738 0.101 0.000 0.898 365 Q HN 0.251 nan 8.270 nan 0.000 0.426 366 F N 0.615 120.591 119.950 0.043 0.000 2.259 366 F HA 0.098 4.624 4.527 -0.001 0.000 0.298 366 F C 1.931 177.781 175.800 0.083 0.000 1.088 366 F CA 0.909 58.945 58.000 0.060 0.000 1.358 366 F CB -0.662 38.354 39.000 0.026 0.000 1.040 366 F HN 0.148 nan 8.300 nan 0.000 0.505 367 A N 0.512 123.345 122.820 0.022 0.000 2.125 367 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 367 A C 2.281 179.845 177.584 -0.033 0.000 1.156 367 A CA 1.229 53.224 52.037 -0.069 0.000 0.671 367 A CB -0.729 18.277 19.000 0.009 0.000 0.794 367 A HN 0.449 nan 8.150 nan 0.000 0.459 368 R N -0.701 119.816 120.500 0.027 0.000 2.193 368 R HA -0.079 4.260 4.340 -0.001 0.000 0.229 368 R C 1.627 177.958 176.300 0.052 0.000 1.110 368 R CA 1.701 57.826 56.100 0.041 0.000 0.988 368 R CB -0.235 30.099 30.300 0.057 0.000 0.871 368 R HN 0.725 nan 8.270 nan 0.000 0.458 369 T N -3.370 111.223 114.554 0.066 0.000 2.986 369 T HA 0.108 4.458 4.350 -0.001 0.000 0.264 369 T C 1.395 176.183 174.700 0.146 0.000 0.964 369 T CA -0.416 61.787 62.100 0.171 0.000 0.895 369 T CB 0.077 69.120 68.868 0.291 0.000 1.163 369 T HN -0.008 nan 8.240 nan 0.000 0.517 370 L N 2.412 123.530 121.223 -0.175 0.000 1.955 370 L HA 0.022 4.362 4.340 -0.001 0.000 0.213 370 L C 2.436 179.295 176.870 -0.018 0.000 1.072 370 L CA 2.047 56.698 54.840 -0.314 0.000 0.755 370 L CB -0.767 40.826 42.059 -0.777 0.000 0.888 370 L HN 0.135 nan 8.230 nan 0.000 0.432 371 E N -0.150 120.018 120.200 -0.054 0.000 2.058 371 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 371 E C 2.298 178.890 176.600 -0.013 0.000 0.997 371 E CA 1.590 57.978 56.400 -0.020 0.000 0.801 371 E CB -0.260 29.428 29.700 -0.019 0.000 0.746 371 E HN 0.570 nan 8.360 nan 0.000 0.450 372 R N -0.099 120.408 120.500 0.013 0.000 2.081 372 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 372 R C 2.526 178.685 176.300 -0.235 0.000 1.131 372 R CA 1.177 57.283 56.100 0.010 0.000 0.960 372 R CB -0.522 29.884 30.300 0.177 0.000 0.856 372 R HN 0.189 nan 8.270 nan 0.000 0.436 373 G N 1.160 109.738 108.800 -0.370 0.000 2.408 373 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 373 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 373 G C 1.468 176.058 174.900 -0.517 0.000 1.150 373 G CA 0.312 44.776 45.100 -1.059 0.000 0.776 373 G HN 0.112 nan 8.290 nan 0.000 0.542 374 L N 0.584 121.773 121.223 -0.057 0.000 2.093 374 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 374 L C 3.398 180.226 176.870 -0.069 0.000 1.085 374 L CA 0.900 55.755 54.840 0.024 0.000 0.755 374 L CB -0.398 41.699 42.059 0.062 0.000 0.904 374 L HN 0.308 nan 8.230 nan 0.000 0.435 375 A N 0.175 122.935 122.820 -0.099 0.000 1.902 375 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 375 A C 2.210 179.724 177.584 -0.116 0.000 1.181 375 A CA 1.719 53.704 52.037 -0.086 0.000 0.623 375 A CB -0.680 18.282 19.000 -0.063 0.000 0.818 375 A HN 0.324 nan 8.150 nan 0.000 0.443 376 L N -0.731 120.363 121.223 -0.214 0.000 2.017 376 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 376 L C 2.237 179.011 176.870 -0.159 0.000 1.073 376 L CA 2.125 56.836 54.840 -0.214 0.000 0.745 376 L CB -0.663 41.165 42.059 -0.385 0.000 0.894 376 L HN 0.342 nan 8.230 nan 0.000 0.432 377 L N -0.302 120.815 121.223 -0.177 0.000 2.046 377 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 377 L C 2.080 178.925 176.870 -0.041 0.000 1.077 377 L CA 1.918 56.708 54.840 -0.083 0.000 0.747 377 L CB -1.107 40.935 42.059 -0.028 0.000 0.896 377 L HN 0.321 nan 8.230 nan 0.000 0.432 378 D N -0.194 120.181 120.400 -0.042 0.000 2.104 378 D HA -0.209 4.431 4.640 -0.001 0.000 0.194 378 D C 2.102 178.388 176.300 -0.024 0.000 0.994 378 D CA 1.609 55.593 54.000 -0.026 0.000 0.830 378 D CB -0.047 40.738 40.800 -0.026 0.000 0.959 378 D HN 0.523 nan 8.370 nan 0.000 0.452 379 E N 0.372 120.552 120.200 -0.033 0.000 2.085 379 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 379 E C 1.981 178.572 176.600 -0.015 0.000 0.994 379 E CA 0.822 57.208 56.400 -0.024 0.000 0.801 379 E CB 0.054 29.738 29.700 -0.027 0.000 0.743 379 E HN 0.272 nan 8.360 nan 0.000 0.453 380 E N 0.424 120.613 120.200 -0.019 0.000 2.152 380 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 380 E C 2.214 178.814 176.600 0.001 0.000 0.983 380 E CA 0.600 56.996 56.400 -0.006 0.000 0.818 380 E CB -0.013 29.684 29.700 -0.005 0.000 0.758 380 E HN 0.333 nan 8.360 nan 0.000 0.467 381 L N 0.328 121.549 121.223 -0.002 0.000 2.131 381 L HA -0.031 4.308 4.340 -0.001 0.000 0.206 381 L C 2.482 179.352 176.870 0.001 0.000 1.087 381 L CA 0.835 55.676 54.840 0.002 0.000 0.767 381 L CB -0.435 41.625 42.059 0.002 0.000 0.917 381 L HN 0.028 nan 8.230 nan 0.000 0.441 382 A N 1.096 123.914 122.820 -0.003 0.000 2.024 382 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 382 A C 2.102 179.686 177.584 -0.000 0.000 1.164 382 A CA 1.927 53.962 52.037 -0.003 0.000 0.643 382 A CB -0.359 18.637 19.000 -0.005 0.000 0.806 382 A HN 0.562 nan 8.150 nan 0.000 0.451 383 K N -1.013 119.388 120.400 0.001 0.000 2.373 383 K HA 0.392 4.711 4.320 -0.001 0.000 0.202 383 K C 0.156 176.760 176.600 0.006 0.000 1.025 383 K CA -0.356 55.933 56.287 0.003 0.000 1.115 383 K CB -0.083 32.419 32.500 0.004 0.000 0.858 383 K HN 0.319 nan 8.250 nan 0.000 0.525 384 L N 2.624 123.851 121.223 0.006 0.000 2.462 384 L HA 0.092 4.432 4.340 -0.001 0.000 0.272 384 L C -0.559 176.315 176.870 0.008 0.000 1.166 384 L CA 0.031 54.876 54.840 0.009 0.000 0.880 384 L CB 1.220 43.286 42.059 0.011 0.000 1.142 384 L HN 0.225 nan 8.230 nan 0.000 0.473 385 S N 3.642 119.347 115.700 0.009 0.000 2.422 385 S HA 0.734 5.204 4.470 -0.001 0.000 0.308 385 S C 0.003 174.608 174.600 0.008 0.000 1.097 385 S CA 0.372 58.577 58.200 0.007 0.000 1.099 385 S CB 0.609 63.814 63.200 0.007 0.000 0.976 385 S HN 1.119 nan 8.310 nan 0.000 0.471 386 G N 4.151 112.955 108.800 0.007 0.000 2.434 386 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.671 386 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.671 386 G C -0.471 174.433 174.900 0.007 0.000 1.280 386 G CA 0.003 45.107 45.100 0.007 0.000 0.975 386 G HN 0.718 nan 8.290 nan 0.000 0.510 387 D N -1.132 119.271 120.400 0.006 0.000 2.402 387 D HA 0.322 4.962 4.640 -0.001 0.000 0.216 387 D C 0.628 176.932 176.300 0.008 0.000 1.128 387 D CA 0.595 54.598 54.000 0.005 0.000 0.833 387 D CB 0.418 41.219 40.800 0.001 0.000 0.971 387 D HN 0.519 nan 8.370 nan 0.000 0.503 388 T N 1.121 115.682 114.554 0.012 0.000 2.881 388 T HA 0.335 4.684 4.350 -0.001 0.000 0.291 388 T C -0.555 174.160 174.700 0.024 0.000 0.990 388 T CA -0.713 61.397 62.100 0.017 0.000 0.976 388 T CB 1.870 70.749 68.868 0.017 0.000 0.970 388 T HN 0.049 nan 8.240 nan 0.000 0.438 389 L N 5.215 126.456 121.223 0.029 0.000 2.410 389 L HA 0.282 4.622 4.340 -0.001 0.000 0.273 389 L C 0.483 177.386 176.870 0.055 0.000 1.152 389 L CA -0.191 54.673 54.840 0.040 0.000 0.855 389 L CB 0.318 42.404 42.059 0.044 0.000 1.129 389 L HN 0.642 nan 8.230 nan 0.000 0.463 390 D N 3.127 123.563 120.400 0.060 0.000 2.382 390 D HA 0.023 4.662 4.640 -0.001 0.000 0.240 390 D C 0.934 177.300 176.300 0.110 0.000 1.146 390 D CA 0.220 54.263 54.000 0.071 0.000 0.897 390 D CB 1.180 42.016 40.800 0.060 0.000 1.197 390 D HN 0.687 nan 8.370 nan 0.000 0.432 391 G N 0.893 109.766 108.800 0.121 0.000 2.422 391 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 391 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 391 G C 1.237 176.274 174.900 0.227 0.000 1.140 391 G CA 0.716 45.932 45.100 0.193 0.000 0.775 391 G HN 0.743 nan 8.290 nan 0.000 0.545 392 E N 0.037 120.329 120.200 0.153 0.000 2.077 392 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 392 E C 2.415 179.156 176.600 0.236 0.000 0.989 392 E CA 1.538 58.042 56.400 0.174 0.000 0.800 392 E CB -0.120 29.643 29.700 0.104 0.000 0.746 392 E HN 0.356 nan 8.360 nan 0.000 0.452 393 T N 0.442 115.103 114.554 0.178 0.000 2.777 393 T HA -0.067 4.283 4.350 -0.001 0.000 0.266 393 T C 1.844 176.662 174.700 0.197 0.000 1.040 393 T CA 1.121 63.312 62.100 0.152 0.000 1.141 393 T CB -0.265 68.659 68.868 0.093 0.000 0.868 393 T HN 0.339 nan 8.240 nan 0.000 0.444 394 A N 1.084 124.054 122.820 0.251 0.000 1.908 394 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 394 A C 2.007 179.905 177.584 0.523 0.000 1.181 394 A CA 1.396 53.621 52.037 0.313 0.000 0.627 394 A CB -0.967 18.200 19.000 0.279 0.000 0.818 394 A HN 0.491 nan 8.150 nan 0.000 0.445 395 F N 0.424 120.638 119.950 0.441 0.000 2.186 395 F HA -0.096 4.431 4.527 -0.001 0.000 0.299 395 F C 2.307 178.305 175.800 0.330 0.000 1.090 395 F CA 1.796 60.012 58.000 0.361 0.000 1.307 395 F CB -0.225 38.803 39.000 0.047 0.000 1.019 395 F HN 0.215 nan 8.300 nan 0.000 0.489 396 R N 0.313 120.951 120.500 0.231 0.000 2.081 396 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 396 R C 2.220 178.603 176.300 0.137 0.000 1.131 396 R CA 1.771 57.942 56.100 0.119 0.000 0.960 396 R CB -0.482 29.919 30.300 0.169 0.000 0.856 396 R HN 0.413 nan 8.270 nan 0.000 0.436 397 L N -0.369 120.949 121.223 0.157 0.000 2.083 397 L HA -0.195 4.144 4.340 -0.001 0.000 0.209 397 L C 2.324 179.326 176.870 0.219 0.000 1.083 397 L CA 1.325 56.213 54.840 0.079 0.000 0.752 397 L CB -0.551 41.468 42.059 -0.067 0.000 0.899 397 L HN 0.288 nan 8.230 nan 0.000 0.433 398 Y N 0.810 121.196 120.300 0.143 0.000 2.133 398 Y HA -0.313 4.237 4.550 -0.000 0.000 0.287 398 Y C 2.319 178.201 175.900 -0.030 0.000 1.134 398 Y CA 2.155 60.347 58.100 0.152 0.000 1.133 398 Y CB -0.198 38.429 38.460 0.279 0.000 0.987 398 Y HN 0.206 nan 8.280 nan 0.000 0.502 399 D N -1.332 118.940 120.400 -0.214 0.000 2.123 399 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 399 D C 1.839 177.988 176.300 -0.252 0.000 0.976 399 D CA 1.982 55.759 54.000 -0.372 0.000 0.831 399 D CB -0.031 40.424 40.800 -0.576 0.000 0.974 399 D HN 0.394 nan 8.370 nan 0.000 0.469 400 T N -1.638 112.796 114.554 -0.201 0.000 2.983 400 T HA 0.016 4.365 4.350 -0.001 0.000 0.250 400 T C 0.817 175.247 174.700 -0.450 0.000 1.037 400 T CA 0.610 62.499 62.100 -0.351 0.000 1.142 400 T CB -0.121 68.458 68.868 -0.481 0.000 0.876 400 T HN 0.213 nan 8.240 nan 0.000 0.455 401 Y N 0.357 120.604 120.300 -0.088 0.000 2.467 401 Y HA 0.437 4.987 4.550 -0.000 0.000 0.250 401 Y C 1.720 177.779 175.900 0.265 0.000 1.155 401 Y CA -0.371 57.721 58.100 -0.013 0.000 1.249 401 Y CB 0.328 38.588 38.460 -0.333 0.000 1.146 401 Y HN 0.267 nan 8.280 nan 0.000 0.524 402 G N 0.593 109.545 108.800 0.253 0.000 2.221 402 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.265 402 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.265 402 G C -0.437 174.724 174.900 0.435 0.000 1.041 402 G CA -0.301 44.929 45.100 0.216 0.000 0.807 402 G HN 0.149 nan 8.290 nan 0.000 0.502 403 F N 1.078 121.152 119.950 0.207 0.000 2.413 403 F HA 0.418 4.945 4.527 -0.001 0.000 0.359 403 F C -1.421 174.518 175.800 0.232 0.000 1.122 403 F CA -3.001 55.130 58.000 0.218 0.000 1.160 403 F CB 1.086 40.223 39.000 0.229 0.000 1.146 403 F HN -0.080 nan 8.300 nan 0.000 0.514 404 P HA -0.042 nan 4.420 nan 0.000 0.267 404 P C 1.077 178.465 177.300 0.147 0.000 1.200 404 P CA 0.119 63.390 63.100 0.284 0.000 0.772 404 P CB 1.018 32.735 31.700 0.029 0.000 0.855 405 V N 2.744 122.647 119.914 -0.019 0.000 2.469 405 V HA -0.233 3.886 4.120 -0.001 0.000 0.251 405 V C 1.621 177.617 176.094 -0.164 0.000 1.064 405 V CA 2.592 64.692 62.300 -0.334 0.000 1.066 405 V CB -0.987 30.168 31.823 -1.113 0.000 0.667 405 V HN 0.673 nan 8.190 nan 0.000 0.461 406 D N -0.608 119.733 120.400 -0.098 0.000 2.224 406 D HA -0.194 4.446 4.640 -0.001 0.000 0.205 406 D C 2.121 178.407 176.300 -0.024 0.000 0.965 406 D CA 1.399 55.365 54.000 -0.056 0.000 0.852 406 D CB -0.278 40.497 40.800 -0.041 0.000 0.947 406 D HN 0.548 nan 8.370 nan 0.000 0.494 407 L N 0.851 122.056 121.223 -0.030 0.000 2.072 407 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 407 L C 2.294 179.163 176.870 -0.001 0.000 1.079 407 L CA 1.434 56.249 54.840 -0.042 0.000 0.752 407 L CB -0.499 41.481 42.059 -0.131 0.000 0.906 407 L HN -0.078 nan 8.230 nan 0.000 0.436 408 T N 0.218 114.813 114.554 0.069 0.000 2.720 408 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 408 T C 1.899 176.632 174.700 0.055 0.000 1.037 408 T CA 1.349 63.527 62.100 0.130 0.000 1.144 408 T CB -0.420 68.550 68.868 0.171 0.000 0.864 408 T HN 0.561 nan 8.240 nan 0.000 0.444 409 A N 1.453 124.281 122.820 0.013 0.000 1.933 409 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 409 A C 2.109 179.706 177.584 0.021 0.000 1.175 409 A CA 2.043 54.082 52.037 0.003 0.000 0.628 409 A CB -0.772 18.214 19.000 -0.025 0.000 0.814 409 A HN 0.492 nan 8.150 nan 0.000 0.444 410 D N -0.463 119.957 120.400 0.032 0.000 2.117 410 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 410 D C 1.841 178.163 176.300 0.036 0.000 0.987 410 D CA 1.552 55.590 54.000 0.063 0.000 0.829 410 D CB -0.101 40.749 40.800 0.083 0.000 0.961 410 D HN 0.156 nan 8.370 nan 0.000 0.460 411 V N -0.087 119.829 119.914 0.004 0.000 2.295 411 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 411 V C 2.808 178.910 176.094 0.014 0.000 1.049 411 V CA 1.626 63.919 62.300 -0.011 0.000 1.024 411 V CB -0.615 31.214 31.823 0.010 0.000 0.648 411 V HN 0.419 nan 8.190 nan 0.000 0.447 412 C N -0.470 118.845 119.300 0.027 0.000 2.429 412 C HA -0.141 4.319 4.460 -0.001 0.000 0.277 412 C C 2.919 177.924 174.990 0.024 0.000 1.262 412 C CA 1.231 60.263 59.018 0.024 0.000 1.733 412 C CB -1.172 26.583 27.740 0.025 0.000 2.010 412 C HN 0.541 nan 8.230 nan 0.000 0.483 413 R N 1.151 121.670 120.500 0.032 0.000 2.105 413 R HA -0.164 4.175 4.340 -0.001 0.000 0.239 413 R C 1.899 178.238 176.300 0.066 0.000 1.135 413 R CA 1.549 57.672 56.100 0.039 0.000 0.967 413 R CB -0.259 30.068 30.300 0.045 0.000 0.861 413 R HN 0.620 nan 8.270 nan 0.000 0.442 414 E N -0.456 119.787 120.200 0.072 0.000 2.409 414 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 414 E C 0.888 177.507 176.600 0.032 0.000 1.024 414 E CA 0.696 57.133 56.400 0.063 0.000 0.861 414 E CB 0.194 29.912 29.700 0.030 0.000 0.788 414 E HN 0.316 nan 8.360 nan 0.000 0.521 415 R N 0.454 120.968 120.500 0.023 0.000 2.613 415 R HA 0.162 4.502 4.340 -0.001 0.000 0.361 415 R C -0.278 176.028 176.300 0.010 0.000 1.072 415 R CA -0.185 55.922 56.100 0.012 0.000 1.089 415 R CB 0.374 30.677 30.300 0.006 0.000 1.343 415 R HN 0.007 nan 8.270 nan 0.000 0.571 416 N N 1.072 119.781 118.700 0.014 0.000 2.735 416 N HA -0.177 4.563 4.740 -0.001 0.000 0.248 416 N C -0.743 174.768 175.510 0.002 0.000 1.083 416 N CA 1.019 54.072 53.050 0.005 0.000 0.703 416 N CB -0.683 37.805 38.487 0.001 0.000 1.005 416 N HN 0.249 nan 8.380 nan 0.000 0.550 417 I N 0.544 121.118 120.570 0.006 0.000 2.474 417 I HA 0.285 4.454 4.170 -0.001 0.000 0.294 417 I C 0.876 176.996 176.117 0.005 0.000 1.005 417 I CA -0.447 60.857 61.300 0.006 0.000 1.113 417 I CB 1.863 39.870 38.000 0.011 0.000 1.289 417 I HN -0.132 nan 8.210 nan 0.000 0.436 418 K N 3.502 123.904 120.400 0.004 0.000 2.177 418 K HA 0.732 5.052 4.320 -0.001 0.000 0.238 418 K C -0.930 175.676 176.600 0.010 0.000 1.015 418 K CA -0.760 55.528 56.287 0.001 0.000 0.922 418 K CB 1.883 34.382 32.500 -0.002 0.000 1.127 418 K HN 0.251 nan 8.250 nan 0.000 0.469 419 V N 1.226 121.144 119.914 0.008 0.000 2.540 419 V HA 0.045 4.164 4.120 -0.001 0.000 0.302 419 V C -0.784 175.326 176.094 0.027 0.000 1.035 419 V CA -0.802 61.509 62.300 0.018 0.000 0.873 419 V CB 1.676 33.499 31.823 -0.000 0.000 0.992 419 V HN 0.703 nan 8.190 nan 0.000 0.428 420 D N 3.672 124.102 120.400 0.050 0.000 2.441 420 D HA 0.062 4.702 4.640 -0.001 0.000 0.243 420 D C 1.275 177.632 176.300 0.095 0.000 1.257 420 D CA 0.136 54.172 54.000 0.061 0.000 1.027 420 D CB 0.721 41.559 40.800 0.063 0.000 1.084 420 D HN 0.519 nan 8.370 nan 0.000 0.514 421 E N 2.391 122.635 120.200 0.073 0.000 2.110 421 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 421 E C 1.764 178.454 176.600 0.150 0.000 0.988 421 E CA 0.998 57.461 56.400 0.104 0.000 0.804 421 E CB -0.141 29.590 29.700 0.051 0.000 0.745 421 E HN 0.607 nan 8.360 nan 0.000 0.458 422 A N 1.309 124.182 122.820 0.089 0.000 1.902 422 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 422 A C 2.506 180.124 177.584 0.055 0.000 1.181 422 A CA 1.846 53.920 52.037 0.062 0.000 0.623 422 A CB -1.032 17.988 19.000 0.033 0.000 0.818 422 A HN 0.337 nan 8.150 nan 0.000 0.443 423 G N -1.302 107.541 108.800 0.071 0.000 2.402 423 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 423 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 423 G C 1.473 176.411 174.900 0.062 0.000 1.162 423 G CA 1.084 46.215 45.100 0.052 0.000 0.777 423 G HN 0.533 nan 8.290 nan 0.000 0.539 424 F N 1.543 121.494 119.950 0.003 0.000 2.134 424 F HA -0.033 4.494 4.527 -0.001 0.000 0.299 424 F C 2.604 178.380 175.800 -0.041 0.000 1.097 424 F CA 1.808 59.822 58.000 0.023 0.000 1.264 424 F CB 0.151 39.183 39.000 0.053 0.000 1.001 424 F HN 0.064 nan 8.300 nan 0.000 0.479 425 E N 0.670 120.868 120.200 -0.004 0.000 2.150 425 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 425 E C 2.397 178.871 176.600 -0.210 0.000 0.985 425 E CA 1.035 57.360 56.400 -0.125 0.000 0.814 425 E CB -0.724 28.994 29.700 0.030 0.000 0.752 425 E HN 0.523 nan 8.360 nan 0.000 0.466 426 A N 1.395 124.118 122.820 -0.161 0.000 1.930 426 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 426 A C 2.396 179.805 177.584 -0.292 0.000 1.175 426 A CA 1.806 53.739 52.037 -0.173 0.000 0.627 426 A CB -0.437 18.498 19.000 -0.108 0.000 0.815 426 A HN 0.255 nan 8.150 nan 0.000 0.443 427 A N -0.695 121.871 122.820 -0.423 0.000 1.930 427 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 427 A C 2.256 179.212 177.584 -1.046 0.000 1.175 427 A CA 1.769 53.365 52.037 -0.735 0.000 0.627 427 A CB -0.499 17.996 19.000 -0.841 0.000 0.815 427 A HN 0.598 nan 8.150 nan 0.000 0.443 428 M N -0.770 118.299 119.600 -0.884 0.000 2.132 428 M HA -0.167 4.312 4.480 -0.001 0.000 0.263 428 M C 2.033 178.141 176.300 -0.319 0.000 1.065 428 M CA 2.368 57.327 55.300 -0.568 0.000 1.122 428 M CB -0.079 32.236 32.600 -0.475 0.000 1.365 428 M HN 0.447 nan 8.290 nan 0.000 0.411 429 E N 0.612 120.648 120.200 -0.274 0.000 2.106 429 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 429 E C 1.571 178.076 176.600 -0.157 0.000 0.984 429 E CA 1.910 58.209 56.400 -0.168 0.000 0.806 429 E CB -0.152 29.469 29.700 -0.131 0.000 0.750 429 E HN 0.623 nan 8.360 nan 0.000 0.458 430 E N 0.084 120.158 120.200 -0.210 0.000 2.085 430 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 430 E C 2.097 178.613 176.600 -0.140 0.000 0.994 430 E CA 1.304 57.602 56.400 -0.170 0.000 0.801 430 E CB -0.134 29.446 29.700 -0.201 0.000 0.743 430 E HN 0.374 nan 8.360 nan 0.000 0.453 431 Q N 0.636 120.328 119.800 -0.180 0.000 2.079 431 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 431 Q C 2.114 178.099 176.000 -0.025 0.000 0.974 431 Q CA 1.054 56.819 55.803 -0.063 0.000 0.840 431 Q CB 0.137 28.896 28.738 0.034 0.000 0.898 431 Q HN 0.155 nan 8.270 nan 0.000 0.430 432 R N -0.218 120.255 120.500 -0.046 0.000 2.091 432 R HA -0.103 4.236 4.340 -0.001 0.000 0.238 432 R C 2.326 178.609 176.300 -0.027 0.000 1.136 432 R CA 1.134 57.218 56.100 -0.027 0.000 0.959 432 R CB -0.180 30.097 30.300 -0.038 0.000 0.856 432 R HN 0.166 nan 8.270 nan 0.000 0.437 433 R N 0.730 121.206 120.500 -0.041 0.000 2.081 433 R HA -0.073 4.267 4.340 -0.001 0.000 0.235 433 R C 2.189 178.477 176.300 -0.020 0.000 1.131 433 R CA 1.262 57.343 56.100 -0.031 0.000 0.960 433 R CB -0.440 29.836 30.300 -0.040 0.000 0.856 433 R HN 0.319 nan 8.270 nan 0.000 0.436 434 R N 0.187 120.675 120.500 -0.020 0.000 2.081 434 R HA -0.025 4.315 4.340 -0.001 0.000 0.235 434 R C 2.276 178.576 176.300 0.001 0.000 1.131 434 R CA 1.346 57.441 56.100 -0.008 0.000 0.960 434 R CB -0.384 29.914 30.300 -0.003 0.000 0.856 434 R HN 0.182 nan 8.270 nan 0.000 0.436 435 A N 1.395 124.217 122.820 0.003 0.000 1.902 435 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 435 A C 2.117 179.701 177.584 0.000 0.000 1.181 435 A CA 1.187 53.227 52.037 0.005 0.000 0.623 435 A CB -0.342 18.663 19.000 0.009 0.000 0.818 435 A HN 0.220 nan 8.150 nan 0.000 0.443 436 R N -0.838 119.659 120.500 -0.004 0.000 2.081 436 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 436 R C 2.259 178.562 176.300 0.006 0.000 1.131 436 R CA 1.496 57.593 56.100 -0.004 0.000 0.960 436 R CB -0.258 30.037 30.300 -0.008 0.000 0.856 436 R HN 0.636 nan 8.270 nan 0.000 0.436 437 E N 1.056 121.259 120.200 0.005 0.000 2.077 437 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 437 E C 1.759 178.367 176.600 0.014 0.000 0.989 437 E CA 1.709 58.115 56.400 0.010 0.000 0.800 437 E CB -0.114 29.589 29.700 0.005 0.000 0.746 437 E HN 0.317 nan 8.360 nan 0.000 0.452 438 A N 0.071 122.898 122.820 0.011 0.000 1.929 438 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 438 A C 2.357 179.950 177.584 0.016 0.000 1.176 438 A CA 1.792 53.836 52.037 0.012 0.000 0.628 438 A CB -0.715 18.292 19.000 0.010 0.000 0.816 438 A HN 0.407 nan 8.150 nan 0.000 0.444 439 S N -1.534 114.173 115.700 0.013 0.000 2.414 439 S HA 0.373 4.843 4.470 -0.001 0.000 0.227 439 S C 1.492 176.108 174.600 0.028 0.000 1.022 439 S CA 1.187 59.395 58.200 0.013 0.000 0.958 439 S CB -0.769 62.430 63.200 -0.001 0.000 0.797 439 S HN 1.986 nan 8.310 nan 0.000 0.493 440 G N 1.755 110.577 108.800 0.037 0.000 2.498 440 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.245 440 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.245 440 G C -0.117 174.847 174.900 0.107 0.000 1.204 440 G CA -0.240 44.905 45.100 0.076 0.000 0.933 440 G HN 0.689 nan 8.290 nan 0.000 0.574 441 F N 0.000 119.948 119.950 -0.003 0.000 2.286 441 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 441 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 441 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 441 F HN 0.000 nan 8.300 nan 0.000 0.574