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 2qrl_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTLHLRAET KPLEARAALT PTTVKKLIAK GFKIYVEDSP QSTFNINEYR DATA SEQUENCE QAGAIIVPAG SWKTAPRDRI IIGLKEMPET DTFPLVHEHI QFAHCYKDQA DATA SEQUENCE GWQNVLMRFI KGHGTLYDLE FLENDQGRRV AAFGFYAGFA GAALGVRDWA DATA SEQUENCE FKQTHSDDED LPAVSPYPNE KALVKDVTKD YKEALATGAR KPTVLIIGAL DATA SEQUENCE GRcGSGAIDL LHKVGIPDAN ILKWDIKETS RGGPFDEIPQ ADIFINcIYL DATA SEQUENCE SKPIAPFTNM EKLNNPNRRL RTVVDVSADT TNPHNPIPIY TVATVFNKPT DATA SEQUENCE VLVPTTAGPK LSVISIDHLP SLLPREASEF FSHDLLPSLE LLPQRKTAPV DATA SEQUENCE WVRAKKLFDR HCARVKRSSR L 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.442 177.584 -0.237 0.000 1.274 3 A CA 0.000 51.891 52.037 -0.244 0.000 0.836 3 A CB 0.000 18.886 19.000 -0.190 0.000 0.831 4 V N 1.264 120.943 119.914 -0.391 0.000 2.547 4 V HA 0.735 4.855 4.120 0.000 0.000 0.299 4 V C 0.172 176.224 176.094 -0.070 0.000 1.040 4 V CA -0.348 61.808 62.300 -0.241 0.000 0.913 4 V CB 2.042 33.687 31.823 -0.297 0.000 0.992 4 V HN 0.940 nan 8.190 nan 0.000 0.449 5 T N 5.867 120.449 114.554 0.047 0.000 2.770 5 T HA 0.628 4.978 4.350 0.000 0.000 0.283 5 T C -0.417 174.389 174.700 0.176 0.000 0.988 5 T CA -0.234 61.959 62.100 0.155 0.000 0.957 5 T CB 0.745 69.723 68.868 0.183 0.000 0.930 5 T HN 0.324 nan 8.240 nan 0.000 0.443 6 L N 2.895 124.250 121.223 0.221 0.000 2.331 6 L HA 0.534 4.874 4.340 0.000 0.000 0.275 6 L C -0.199 176.798 176.870 0.211 0.000 1.022 6 L CA -0.905 54.036 54.840 0.167 0.000 0.812 6 L CB 1.410 43.543 42.059 0.123 0.000 1.257 6 L HN 0.725 nan 8.230 nan 0.000 0.435 7 H N 2.735 121.831 119.070 0.045 0.000 2.906 7 H HA 0.356 4.912 4.556 0.000 0.000 0.324 7 H C -1.148 174.178 175.328 -0.004 0.000 0.973 7 H CA -0.844 55.236 56.048 0.053 0.000 1.321 7 H CB 1.468 31.208 29.762 -0.037 0.000 1.535 7 H HN 0.394 nan 8.280 nan 0.000 0.518 8 L N 5.710 126.931 121.223 -0.004 0.000 2.342 8 L HA 0.260 4.600 4.340 0.000 0.000 0.285 8 L C 0.283 177.188 176.870 0.059 0.000 1.095 8 L CA -0.073 54.763 54.840 -0.006 0.000 0.843 8 L CB 0.039 42.022 42.059 -0.127 0.000 1.201 8 L HN 0.656 nan 8.230 nan 0.000 0.445 9 R N 4.693 125.255 120.500 0.104 0.000 2.449 9 R HA 0.414 4.754 4.340 0.000 0.000 0.296 9 R C -0.129 176.236 176.300 0.107 0.000 1.047 9 R CA 0.117 56.286 56.100 0.115 0.000 1.018 9 R CB 0.483 30.681 30.300 -0.171 0.000 0.962 9 R HN 0.830 nan 8.270 nan 0.000 0.428 10 A N 4.933 127.854 122.820 0.169 0.000 2.520 10 A HA 0.063 4.383 4.320 0.000 0.000 0.245 10 A C -0.193 177.472 177.584 0.135 0.000 1.072 10 A CA -0.225 51.892 52.037 0.134 0.000 0.761 10 A CB 0.225 19.311 19.000 0.143 0.000 1.004 10 A HN 0.785 nan 8.150 nan 0.000 0.499 11 E N 1.542 121.806 120.200 0.107 0.000 2.392 11 E HA 0.145 4.495 4.350 0.000 0.000 0.264 11 E C 1.038 177.694 176.600 0.093 0.000 1.024 11 E CA 0.876 57.331 56.400 0.092 0.000 0.903 11 E CB 0.645 30.391 29.700 0.077 0.000 0.963 11 E HN 0.757 nan 8.360 nan 0.000 0.432 12 T N -1.228 113.379 114.554 0.089 0.000 2.975 12 T HA 0.062 4.412 4.350 0.000 0.000 0.257 12 T C 0.782 175.510 174.700 0.047 0.000 1.003 12 T CA -0.379 61.770 62.100 0.082 0.000 0.932 12 T CB 0.367 69.303 68.868 0.113 0.000 1.087 12 T HN 0.237 nan 8.240 nan 0.000 0.512 13 K N 3.300 123.720 120.400 0.033 0.000 2.453 13 K HA 0.133 4.453 4.320 0.000 0.000 0.280 13 K C -2.572 174.016 176.600 -0.019 0.000 1.045 13 K CA -1.458 54.828 56.287 -0.001 0.000 1.059 13 K CB 0.084 32.574 32.500 -0.017 0.000 0.901 13 K HN 0.060 nan 8.250 nan 0.000 0.475 14 P HA -0.100 nan 4.420 nan 0.000 0.262 14 P C -0.111 177.153 177.300 -0.060 0.000 1.182 14 P CA 0.457 63.534 63.100 -0.037 0.000 0.761 14 P CB 0.277 31.948 31.700 -0.047 0.000 0.795 15 L N -0.898 120.304 121.223 -0.035 0.000 4.625 15 L HA -0.260 4.080 4.340 0.000 0.000 0.428 15 L C 0.651 177.499 176.870 -0.038 0.000 1.129 15 L CA 0.465 55.286 54.840 -0.032 0.000 0.978 15 L CB -1.523 40.508 42.059 -0.047 0.000 2.043 15 L HN 0.397 nan 8.230 nan 0.000 0.847 16 E N 1.307 121.484 120.200 -0.038 0.000 2.159 16 E HA 0.402 4.752 4.350 0.000 0.000 0.272 16 E C 0.751 177.357 176.600 0.011 0.000 1.138 16 E CA 0.795 57.174 56.400 -0.034 0.000 0.915 16 E CB 1.226 30.907 29.700 -0.032 0.000 1.028 16 E HN 0.268 nan 8.360 nan 0.000 0.423 17 A N 5.659 128.487 122.820 0.013 0.000 2.390 17 A HA 0.212 4.532 4.320 0.000 0.000 0.232 17 A C 0.720 178.348 177.584 0.074 0.000 1.233 17 A CA -0.124 51.935 52.037 0.038 0.000 0.907 17 A CB 0.226 19.232 19.000 0.011 0.000 0.967 17 A HN 0.498 nan 8.150 nan 0.000 0.512 18 R N -0.575 119.967 120.500 0.070 0.000 2.583 18 R HA 0.679 5.019 4.340 0.000 0.000 0.268 18 R C -0.195 176.250 176.300 0.242 0.000 1.101 18 R CA 0.371 56.561 56.100 0.151 0.000 1.180 18 R CB 0.823 31.154 30.300 0.053 0.000 1.128 18 R HN 0.289 nan 8.270 nan 0.000 0.568 19 A N -0.161 122.872 122.820 0.355 0.000 2.515 19 A HA 0.585 4.906 4.320 0.000 0.000 0.298 19 A C 0.096 177.865 177.584 0.308 0.000 1.059 19 A CA -0.339 51.881 52.037 0.305 0.000 0.698 19 A CB 1.718 20.922 19.000 0.339 0.000 1.289 19 A HN 0.752 nan 8.150 nan 0.000 0.404 20 A N 1.106 124.084 122.820 0.264 0.000 1.968 20 A HA 0.378 4.698 4.320 0.000 0.000 0.217 20 A C 0.619 178.369 177.584 0.276 0.000 1.169 20 A CA 1.061 53.301 52.037 0.337 0.000 0.638 20 A CB -0.302 18.867 19.000 0.282 0.000 0.812 20 A HN 0.692 nan 8.150 nan 0.000 0.446 21 L N 0.452 121.776 121.223 0.168 0.000 2.365 21 L HA 0.416 4.756 4.340 0.000 0.000 0.273 21 L C 0.114 177.029 176.870 0.075 0.000 1.000 21 L CA -0.678 54.224 54.840 0.103 0.000 0.819 21 L CB 2.243 44.340 42.059 0.064 0.000 1.284 21 L HN 0.273 nan 8.230 nan 0.000 0.418 22 T N -1.401 113.115 114.554 -0.063 0.000 2.944 22 T HA 0.423 4.773 4.350 0.000 0.000 0.284 22 T C -2.153 172.320 174.700 -0.377 0.000 1.010 22 T CA -2.028 59.793 62.100 -0.466 0.000 1.025 22 T CB 1.961 70.586 68.868 -0.406 0.000 1.079 22 T HN 0.239 nan 8.240 nan 0.000 0.516 23 P HA -0.077 nan 4.420 nan 0.000 0.216 23 P C 1.555 178.730 177.300 -0.207 0.000 1.150 23 P CA 1.228 64.001 63.100 -0.545 0.000 0.843 23 P CB -0.221 31.114 31.700 -0.609 0.000 0.787 24 T N -1.002 113.452 114.554 -0.166 0.000 2.708 24 T HA -0.139 4.211 4.350 0.000 0.000 0.266 24 T C 1.835 176.507 174.700 -0.047 0.000 1.037 24 T CA 2.268 64.327 62.100 -0.068 0.000 1.146 24 T CB -1.249 67.605 68.868 -0.023 0.000 0.865 24 T HN 0.338 nan 8.240 nan 0.000 0.435 25 T N 0.511 115.035 114.554 -0.049 0.000 2.904 25 T HA -0.015 4.335 4.350 0.000 0.000 0.267 25 T C 2.047 176.709 174.700 -0.063 0.000 1.059 25 T CA 0.675 62.746 62.100 -0.048 0.000 1.137 25 T CB -0.827 68.018 68.868 -0.038 0.000 0.879 25 T HN 0.171 nan 8.240 nan 0.000 0.467 26 V N 1.955 121.851 119.914 -0.030 0.000 2.295 26 V HA -0.160 3.961 4.120 0.000 0.000 0.246 26 V C 2.858 178.941 176.094 -0.018 0.000 1.049 26 V CA 2.090 64.387 62.300 -0.004 0.000 1.024 26 V CB -0.690 31.190 31.823 0.095 0.000 0.648 26 V HN 0.540 nan 8.190 nan 0.000 0.447 27 K N 0.177 120.566 120.400 -0.019 0.000 2.063 27 K HA -0.247 4.073 4.320 0.000 0.000 0.208 27 K C 2.229 178.819 176.600 -0.016 0.000 1.048 27 K CA 1.801 58.079 56.287 -0.014 0.000 0.928 27 K CB -0.124 32.365 32.500 -0.019 0.000 0.713 27 K HN 0.420 nan 8.250 nan 0.000 0.442 28 K N 0.426 120.807 120.400 -0.032 0.000 2.057 28 K HA -0.097 4.223 4.320 0.000 0.000 0.206 28 K C 2.184 178.753 176.600 -0.050 0.000 1.050 28 K CA 1.260 57.525 56.287 -0.036 0.000 0.935 28 K CB -0.092 32.380 32.500 -0.047 0.000 0.715 28 K HN 0.132 nan 8.250 nan 0.000 0.439 29 L N 0.784 121.941 121.223 -0.110 0.000 2.056 29 L HA -0.152 4.188 4.340 0.000 0.000 0.207 29 L C 2.280 179.192 176.870 0.069 0.000 1.078 29 L CA 1.057 55.782 54.840 -0.190 0.000 0.749 29 L CB -0.350 41.433 42.059 -0.460 0.000 0.901 29 L HN 0.149 nan 8.230 nan 0.000 0.433 30 I N -0.046 120.557 120.570 0.055 0.000 2.286 30 I HA -0.299 3.871 4.170 0.000 0.000 0.248 30 I C 2.738 178.905 176.117 0.082 0.000 1.115 30 I CA 1.153 62.506 61.300 0.089 0.000 1.392 30 I CB -0.491 37.533 38.000 0.040 0.000 1.065 30 I HN 0.212 nan 8.210 nan 0.000 0.418 31 A N 0.271 123.123 122.820 0.054 0.000 2.019 31 A HA -0.168 4.152 4.320 0.000 0.000 0.219 31 A C 2.096 179.721 177.584 0.069 0.000 1.164 31 A CA 1.409 53.473 52.037 0.045 0.000 0.644 31 A CB -0.262 18.752 19.000 0.024 0.000 0.805 31 A HN 0.258 nan 8.150 nan 0.000 0.449 32 K N -1.429 119.044 120.400 0.122 0.000 2.417 32 K HA 0.192 4.512 4.320 0.000 0.000 0.196 32 K C 1.000 177.714 176.600 0.191 0.000 1.023 32 K CA 0.684 57.074 56.287 0.172 0.000 1.122 32 K CB 0.181 32.821 32.500 0.234 0.000 0.850 32 K HN 0.714 nan 8.250 nan 0.000 0.521 33 G N 1.373 110.267 108.800 0.158 0.000 2.159 33 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 33 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 33 G C 0.054 174.965 174.900 0.017 0.000 0.986 33 G CA -0.455 44.678 45.100 0.056 0.000 0.651 33 G HN 0.212 nan 8.290 nan 0.000 0.523 34 F N 1.003 120.945 119.950 -0.013 0.000 2.450 34 F HA 0.477 5.004 4.527 0.000 0.000 0.339 34 F C 1.068 176.861 175.800 -0.012 0.000 1.146 34 F CA 0.287 58.280 58.000 -0.011 0.000 1.267 34 F CB 0.825 39.819 39.000 -0.012 0.000 1.178 34 F HN -0.061 nan 8.300 nan 0.000 0.585 35 K N 3.949 124.444 120.400 0.157 0.000 2.206 35 K HA 0.488 4.808 4.320 0.000 0.000 0.264 35 K C -1.420 175.252 176.600 0.120 0.000 0.967 35 K CA -0.515 55.825 56.287 0.089 0.000 0.844 35 K CB 0.788 33.327 32.500 0.065 0.000 1.099 35 K HN 0.445 nan 8.250 nan 0.000 0.441 36 I N 4.998 125.575 120.570 0.012 0.000 2.447 36 I HA 0.237 4.408 4.170 0.000 0.000 0.287 36 I C -0.897 175.144 176.117 -0.127 0.000 1.023 36 I CA -0.765 60.550 61.300 0.024 0.000 1.083 36 I CB 1.108 39.116 38.000 0.013 0.000 1.245 36 I HN 0.609 nan 8.210 nan 0.000 0.434 37 Y N 4.559 124.802 120.300 -0.094 0.000 2.334 37 Y HA 0.571 5.122 4.550 0.000 0.000 0.328 37 Y C 0.288 175.987 175.900 -0.335 0.000 1.130 37 Y CA -0.674 57.289 58.100 -0.229 0.000 1.163 37 Y CB 2.048 40.287 38.460 -0.368 0.000 1.207 37 Y HN 0.217 nan 8.280 nan 0.000 0.471 38 V N 3.123 122.924 119.914 -0.188 0.000 2.577 38 V HA 0.225 4.345 4.120 0.000 0.000 0.303 38 V C -0.603 175.362 176.094 -0.215 0.000 1.042 38 V CA -1.305 60.817 62.300 -0.296 0.000 0.872 38 V CB 1.691 33.222 31.823 -0.486 0.000 0.998 38 V HN 0.732 nan 8.190 nan 0.000 0.423 39 E N 2.503 122.602 120.200 -0.168 0.000 2.316 39 E HA 0.125 4.475 4.350 0.000 0.000 0.275 39 E C -0.558 176.022 176.600 -0.032 0.000 1.029 39 E CA -0.448 55.931 56.400 -0.034 0.000 0.871 39 E CB 0.870 30.626 29.700 0.093 0.000 1.022 39 E HN 0.583 nan 8.360 nan 0.000 0.418 40 D N 1.727 122.136 120.400 0.014 0.000 2.472 40 D HA -0.043 4.598 4.640 0.000 0.000 0.248 40 D C -0.995 175.342 176.300 0.062 0.000 1.174 40 D CA 0.678 54.703 54.000 0.042 0.000 0.883 40 D CB 0.603 41.433 40.800 0.050 0.000 1.149 40 D HN 0.205 nan 8.370 nan 0.000 0.488 41 S N 4.140 119.888 115.700 0.080 0.000 2.746 41 S HA 0.417 4.887 4.470 0.000 0.000 0.273 41 S C -1.897 172.761 174.600 0.096 0.000 1.172 41 S CA -1.279 56.975 58.200 0.091 0.000 1.116 41 S CB 1.444 64.704 63.200 0.100 0.000 1.057 41 S HN 0.194 nan 8.310 nan 0.000 0.483 42 P HA -0.173 nan 4.420 nan 0.000 0.215 42 P C 1.473 178.809 177.300 0.060 0.000 1.153 42 P CA 1.006 64.144 63.100 0.063 0.000 0.853 42 P CB 0.082 31.811 31.700 0.048 0.000 0.788 43 Q N -0.611 119.225 119.800 0.061 0.000 2.297 43 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 43 Q C 0.969 177.009 176.000 0.066 0.000 0.962 43 Q CA 0.487 56.321 55.803 0.052 0.000 0.879 43 Q CB -0.541 28.224 28.738 0.044 0.000 0.947 43 Q HN 0.032 nan 8.270 nan 0.000 0.462 44 S N 0.277 116.041 115.700 0.107 0.000 2.558 44 S HA -0.030 4.440 4.470 0.000 0.000 0.288 44 S C 0.894 175.551 174.600 0.094 0.000 1.318 44 S CA 0.311 58.606 58.200 0.157 0.000 1.056 44 S CB 1.210 64.576 63.200 0.278 0.000 0.853 44 S HN 0.408 nan 8.310 nan 0.000 0.505 45 T N 4.300 118.855 114.554 0.001 0.000 3.035 45 T HA 0.105 4.455 4.350 0.000 0.000 0.268 45 T C 0.064 174.591 174.700 -0.289 0.000 1.109 45 T CA 0.722 62.708 62.100 -0.191 0.000 1.119 45 T CB -0.483 68.181 68.868 -0.340 0.000 0.900 45 T HN 0.500 nan 8.240 nan 0.000 0.503 46 F N 2.702 122.701 119.950 0.082 0.000 2.396 46 F HA 0.387 4.914 4.527 0.000 0.000 0.343 46 F C 0.711 176.571 175.800 0.099 0.000 1.104 46 F CA -1.361 56.675 58.000 0.060 0.000 1.161 46 F CB 0.396 39.437 39.000 0.068 0.000 1.146 46 F HN -0.060 nan 8.300 nan 0.000 0.522 47 N N 2.845 121.673 118.700 0.213 0.000 2.497 47 N HA -0.019 4.721 4.740 0.000 0.000 0.268 47 N C 1.188 176.836 175.510 0.229 0.000 1.171 47 N CA -0.030 53.119 53.050 0.166 0.000 0.948 47 N CB 0.764 39.306 38.487 0.092 0.000 1.069 47 N HN 0.729 nan 8.380 nan 0.000 0.460 48 I N 4.684 125.393 120.570 0.232 0.000 2.315 48 I HA -0.279 3.891 4.170 0.000 0.000 0.251 48 I C 1.443 177.690 176.117 0.217 0.000 1.125 48 I CA 1.559 63.022 61.300 0.271 0.000 1.392 48 I CB -0.316 37.782 38.000 0.162 0.000 1.065 48 I HN 0.645 nan 8.210 nan 0.000 0.424 49 N N 0.014 118.793 118.700 0.132 0.000 2.309 49 N HA -0.173 4.567 4.740 0.000 0.000 0.182 49 N C 1.602 177.150 175.510 0.063 0.000 1.018 49 N CA 1.130 54.232 53.050 0.087 0.000 0.876 49 N CB -0.110 38.412 38.487 0.059 0.000 0.972 49 N HN 0.490 nan 8.380 nan 0.000 0.434 50 E N 0.022 120.244 120.200 0.037 0.000 2.085 50 E HA -0.219 4.131 4.350 0.000 0.000 0.194 50 E C 1.157 177.699 176.600 -0.095 0.000 0.994 50 E CA 1.146 57.511 56.400 -0.059 0.000 0.801 50 E CB -0.158 29.466 29.700 -0.127 0.000 0.743 50 E HN 0.526 nan 8.360 nan 0.000 0.453 51 Y N 0.609 120.914 120.300 0.008 0.000 2.242 51 Y HA -0.111 4.440 4.550 0.000 0.000 0.291 51 Y C 2.506 178.392 175.900 -0.024 0.000 1.137 51 Y CA 1.069 59.154 58.100 -0.026 0.000 1.181 51 Y CB -0.189 38.254 38.460 -0.029 0.000 0.989 51 Y HN -0.078 nan 8.280 nan 0.000 0.527 52 R N 0.510 121.100 120.500 0.150 0.000 2.070 52 R HA -0.234 4.106 4.340 0.000 0.000 0.233 52 R C 2.047 178.371 176.300 0.040 0.000 1.137 52 R CA 2.086 58.230 56.100 0.073 0.000 0.945 52 R CB -0.238 30.098 30.300 0.060 0.000 0.845 52 R HN 0.427 nan 8.270 nan 0.000 0.430 53 Q N -0.575 119.243 119.800 0.030 0.000 2.181 53 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 53 Q C 1.896 177.898 176.000 0.004 0.000 0.980 53 Q CA 1.534 57.344 55.803 0.011 0.000 0.862 53 Q CB -0.073 28.667 28.738 0.003 0.000 0.905 53 Q HN 0.409 nan 8.270 nan 0.000 0.429 54 A N 0.020 122.842 122.820 0.004 0.000 2.168 54 A HA 0.199 4.519 4.320 0.000 0.000 0.215 54 A C 1.612 179.203 177.584 0.010 0.000 1.152 54 A CA 0.999 53.036 52.037 -0.000 0.000 0.716 54 A CB -0.313 18.681 19.000 -0.009 0.000 0.794 54 A HN 0.495 nan 8.150 nan 0.000 0.465 55 G N -2.475 106.333 108.800 0.013 0.000 2.163 55 G HA2 0.148 4.109 3.960 0.000 0.000 0.213 55 G HA3 0.148 4.109 3.960 0.000 0.000 0.213 55 G C 0.399 175.284 174.900 -0.024 0.000 0.991 55 G CA 0.182 45.279 45.100 -0.005 0.000 0.653 55 G HN 1.528 nan 8.290 nan 0.000 0.518 56 A N 0.083 122.902 122.820 -0.003 0.000 2.445 56 A HA 0.638 4.958 4.320 0.000 0.000 0.242 56 A C 0.674 178.194 177.584 -0.107 0.000 1.075 56 A CA 0.140 52.147 52.037 -0.050 0.000 0.777 56 A CB 0.202 19.204 19.000 0.004 0.000 1.013 56 A HN 0.831 nan 8.150 nan 0.000 0.493 57 I N 3.141 123.568 120.570 -0.238 0.000 2.379 57 I HA 0.089 4.259 4.170 0.000 0.000 0.290 57 I C -0.309 175.729 176.117 -0.131 0.000 1.063 57 I CA -0.250 60.889 61.300 -0.269 0.000 1.351 57 I CB 0.388 38.005 38.000 -0.638 0.000 1.410 57 I HN 0.359 nan 8.210 nan 0.000 0.505 58 I N 7.961 128.505 120.570 -0.044 0.000 2.371 58 I HA 0.310 4.480 4.170 0.000 0.000 0.290 58 I C 0.288 176.430 176.117 0.042 0.000 1.028 58 I CA -0.242 61.056 61.300 -0.004 0.000 1.345 58 I CB 1.020 39.029 38.000 0.016 0.000 1.407 58 I HN 0.293 nan 8.210 nan 0.000 0.501 59 V N 4.923 124.865 119.914 0.046 0.000 3.130 59 V HA 0.701 4.821 4.120 0.000 0.000 0.310 59 V C -2.841 173.292 176.094 0.064 0.000 1.158 59 V CA -2.522 59.827 62.300 0.082 0.000 1.029 59 V CB 1.824 33.731 31.823 0.141 0.000 1.057 59 V HN 0.432 nan 8.190 nan 0.000 0.436 60 P HA 0.326 nan 4.420 nan 0.000 0.269 60 P C -0.174 177.178 177.300 0.085 0.000 1.215 60 P CA 0.350 63.486 63.100 0.059 0.000 0.780 60 P CB 0.382 32.105 31.700 0.038 0.000 0.898 61 A N 2.592 125.461 122.820 0.082 0.000 2.546 61 A HA 0.398 4.718 4.320 0.000 0.000 0.243 61 A C 1.545 179.189 177.584 0.100 0.000 1.063 61 A CA 0.850 52.957 52.037 0.116 0.000 0.757 61 A CB -1.474 17.586 19.000 0.099 0.000 0.991 61 A HN 0.882 nan 8.150 nan 0.000 0.503 62 G N 1.309 110.207 108.800 0.164 0.000 2.176 62 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 62 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 62 G C 1.305 176.063 174.900 -0.237 0.000 0.979 62 G CA 1.131 46.213 45.100 -0.030 0.000 0.641 62 G HN 2.108 nan 8.290 nan 0.000 0.530 63 S N 0.270 115.963 115.700 -0.012 0.000 2.469 63 S HA -0.114 4.357 4.470 0.000 0.000 0.238 63 S C 2.073 176.589 174.600 -0.141 0.000 0.998 63 S CA 1.518 59.694 58.200 -0.039 0.000 0.957 63 S CB -0.957 62.302 63.200 0.097 0.000 0.764 63 S HN 1.256 nan 8.310 nan 0.000 0.514 64 W N 2.325 123.519 121.300 -0.177 0.000 2.364 64 W HA -0.066 4.594 4.660 0.000 0.000 0.281 64 W C 1.149 177.500 176.519 -0.280 0.000 1.219 64 W CA 0.906 57.895 57.345 -0.594 0.000 1.220 64 W CB -0.787 28.360 29.460 -0.522 0.000 1.127 64 W HN 0.312 nan 8.180 nan 0.000 0.556 65 K N 0.809 120.620 120.400 -0.981 0.000 2.280 65 K HA -0.113 4.207 4.320 0.000 0.000 0.202 65 K C 1.875 178.255 176.600 -0.366 0.000 1.047 65 K CA 2.153 57.892 56.287 -0.912 0.000 0.942 65 K CB -0.334 31.484 32.500 -1.137 0.000 0.739 65 K HN 0.283 nan 8.250 nan 0.000 0.457 66 T N -2.788 111.610 114.554 -0.260 0.000 3.084 66 T HA 0.388 4.738 4.350 0.000 0.000 0.270 66 T C 0.414 175.079 174.700 -0.058 0.000 1.008 66 T CA -0.504 61.511 62.100 -0.143 0.000 0.900 66 T CB 0.424 69.198 68.868 -0.156 0.000 1.084 66 T HN 0.076 nan 8.240 nan 0.000 0.538 67 A N 2.802 125.597 122.820 -0.042 0.000 2.445 67 A HA 0.566 4.886 4.320 0.000 0.000 0.242 67 A C -2.235 175.431 177.584 0.137 0.000 1.075 67 A CA -1.200 50.816 52.037 -0.034 0.000 0.777 67 A CB -0.419 18.434 19.000 -0.245 0.000 1.013 67 A HN 0.275 nan 8.150 nan 0.000 0.493 68 P HA -0.067 nan 4.420 nan 0.000 0.264 68 P C 0.839 178.211 177.300 0.119 0.000 1.179 68 P CA 0.227 63.359 63.100 0.054 0.000 0.763 68 P CB 0.399 32.113 31.700 0.023 0.000 0.806 69 R N 2.904 123.403 120.500 -0.002 0.000 2.241 69 R HA -0.137 4.203 4.340 0.000 0.000 0.224 69 R C 0.842 177.157 176.300 0.024 0.000 1.101 69 R CA 1.617 57.645 56.100 -0.121 0.000 0.995 69 R CB -0.654 29.567 30.300 -0.131 0.000 0.870 69 R HN 0.417 nan 8.270 nan 0.000 0.463 70 D N 0.788 121.223 120.400 0.058 0.000 2.347 70 D HA -0.073 4.567 4.640 0.000 0.000 0.213 70 D C 0.186 176.536 176.300 0.083 0.000 0.985 70 D CA 0.120 54.154 54.000 0.057 0.000 0.879 70 D CB -0.093 40.724 40.800 0.030 0.000 0.919 70 D HN 0.143 nan 8.370 nan 0.000 0.526 71 R N 0.548 121.123 120.500 0.126 0.000 2.491 71 R HA 0.380 4.720 4.340 0.000 0.000 0.283 71 R C 0.153 176.487 176.300 0.057 0.000 1.072 71 R CA -0.338 55.810 56.100 0.081 0.000 1.048 71 R CB 1.280 31.591 30.300 0.019 0.000 0.983 71 R HN 0.127 nan 8.270 nan 0.000 0.450 72 I N 4.658 125.237 120.570 0.014 0.000 2.312 72 I HA 0.124 4.294 4.170 0.000 0.000 0.291 72 I C 0.184 176.238 176.117 -0.105 0.000 1.031 72 I CA -0.493 60.782 61.300 -0.042 0.000 1.293 72 I CB 0.849 38.822 38.000 -0.044 0.000 1.403 72 I HN 0.279 nan 8.210 nan 0.000 0.484 73 I N 7.723 128.117 120.570 -0.294 0.000 2.337 73 I HA 0.298 4.468 4.170 0.000 0.000 0.291 73 I C 0.061 176.059 176.117 -0.199 0.000 1.046 73 I CA -0.114 60.962 61.300 -0.374 0.000 1.324 73 I CB 0.837 38.328 38.000 -0.849 0.000 1.409 73 I HN 0.515 nan 8.210 nan 0.000 0.494 74 I N 5.398 125.930 120.570 -0.063 0.000 2.404 74 I HA 0.786 4.957 4.170 0.000 0.000 0.293 74 I C -0.002 176.128 176.117 0.021 0.000 0.992 74 I CA 0.012 61.318 61.300 0.010 0.000 1.149 74 I CB 1.788 39.813 38.000 0.042 0.000 1.315 74 I HN 0.653 nan 8.210 nan 0.000 0.446 75 G N 5.292 114.125 108.800 0.054 0.000 2.682 75 G HA2 0.381 4.342 3.960 0.000 0.000 0.290 75 G HA3 0.381 4.342 3.960 0.000 0.000 0.290 75 G C -0.835 174.146 174.900 0.136 0.000 1.425 75 G CA -0.542 44.598 45.100 0.066 0.000 0.807 75 G HN 0.595 nan 8.290 nan 0.000 0.482 76 L N -1.051 120.268 121.223 0.160 0.000 2.262 76 L HA 0.512 4.852 4.340 0.000 0.000 0.197 76 L C 1.054 178.095 176.870 0.284 0.000 1.073 76 L CA 1.266 56.257 54.840 0.251 0.000 0.800 76 L CB -0.216 41.961 42.059 0.197 0.000 0.987 76 L HN 0.312 nan 8.230 nan 0.000 0.470 77 K N 0.523 121.022 120.400 0.165 0.000 2.354 77 K HA 0.270 4.590 4.320 0.000 0.000 0.238 77 K C -0.407 176.263 176.600 0.117 0.000 1.068 77 K CA -0.735 55.645 56.287 0.155 0.000 0.925 77 K CB 0.232 32.782 32.500 0.082 0.000 1.286 77 K HN 0.100 nan 8.250 nan 0.000 0.500 78 E N 1.183 121.460 120.200 0.128 0.000 2.418 78 E HA 0.011 4.361 4.350 0.000 0.000 0.261 78 E C -0.296 176.332 176.600 0.047 0.000 1.070 78 E CA 0.262 56.718 56.400 0.094 0.000 0.931 78 E CB 0.392 30.166 29.700 0.123 0.000 0.954 78 E HN 0.345 nan 8.360 nan 0.000 0.439 79 M N 1.337 120.944 119.600 0.011 0.000 2.283 79 M HA 0.265 4.745 4.480 0.000 0.000 0.314 79 M C -2.001 174.315 176.300 0.027 0.000 1.153 79 M CA -1.868 53.445 55.300 0.021 0.000 1.084 79 M CB 0.395 32.989 32.600 -0.010 0.000 1.468 79 M HN 0.300 nan 8.290 nan 0.000 0.474 80 P HA -0.069 nan 4.420 nan 0.000 0.263 80 P C 0.148 177.450 177.300 0.002 0.000 1.195 80 P CA 0.222 63.343 63.100 0.034 0.000 0.762 80 P CB 0.326 32.062 31.700 0.059 0.000 0.799 81 E N 2.418 122.618 120.200 0.000 0.000 2.333 81 E HA -0.150 4.200 4.350 0.000 0.000 0.198 81 E C 0.990 177.579 176.600 -0.020 0.000 1.007 81 E CA 1.670 58.062 56.400 -0.013 0.000 0.845 81 E CB -0.081 29.618 29.700 -0.001 0.000 0.766 81 E HN 0.534 nan 8.360 nan 0.000 0.507 82 T N -1.648 112.904 114.554 -0.004 0.000 3.067 82 T HA -0.017 4.333 4.350 0.000 0.000 0.261 82 T C 0.495 175.198 174.700 0.006 0.000 1.110 82 T CA -0.079 62.022 62.100 0.003 0.000 1.113 82 T CB -0.020 68.858 68.868 0.017 0.000 0.917 82 T HN -0.132 nan 8.240 nan 0.000 0.499 83 D N 2.748 123.143 120.400 -0.008 0.000 2.390 83 D HA 0.264 4.904 4.640 0.000 0.000 0.249 83 D C 1.270 177.466 176.300 -0.173 0.000 1.144 83 D CA 0.451 54.422 54.000 -0.049 0.000 0.880 83 D CB 1.590 42.332 40.800 -0.097 0.000 1.182 83 D HN 0.485 nan 8.370 nan 0.000 0.451 84 T N -1.192 113.279 114.554 -0.138 0.000 2.975 84 T HA 0.122 4.472 4.350 0.000 0.000 0.261 84 T C 0.797 175.409 174.700 -0.147 0.000 0.984 84 T CA -0.514 61.505 62.100 -0.135 0.000 0.911 84 T CB -0.364 68.483 68.868 -0.035 0.000 1.127 84 T HN 0.270 nan 8.240 nan 0.000 0.514 85 F N 2.175 122.106 119.950 -0.033 0.000 2.506 85 F HA 0.647 5.174 4.527 0.000 0.000 0.351 85 F C -2.810 172.966 175.800 -0.040 0.000 1.136 85 F CA -3.081 54.897 58.000 -0.037 0.000 1.298 85 F CB -0.928 38.045 39.000 -0.044 0.000 1.145 85 F HN -0.200 nan 8.300 nan 0.000 0.593 86 P HA 0.147 nan 4.420 nan 0.000 0.268 86 P C -0.733 176.632 177.300 0.107 0.000 1.205 86 P CA -0.074 63.051 63.100 0.041 0.000 0.771 86 P CB 0.593 32.329 31.700 0.059 0.000 0.858 87 L N 3.302 124.493 121.223 -0.052 0.000 2.259 87 L HA 0.149 4.489 4.340 0.000 0.000 0.288 87 L C 1.481 178.442 176.870 0.151 0.000 1.051 87 L CA -0.450 54.400 54.840 0.016 0.000 0.824 87 L CB 0.960 42.697 42.059 -0.536 0.000 1.206 87 L HN 0.264 nan 8.230 nan 0.000 0.429 88 V N -1.059 118.979 119.914 0.207 0.000 3.354 88 V HA 0.079 4.199 4.120 0.000 0.000 0.258 88 V C 0.862 176.968 176.094 0.021 0.000 1.159 88 V CA 0.224 62.569 62.300 0.075 0.000 1.125 88 V CB -0.809 30.988 31.823 -0.044 0.000 0.774 88 V HN 0.668 nan 8.190 nan 0.000 0.464 89 H N 0.994 120.203 119.070 0.233 0.000 2.509 89 H HA 0.532 5.088 4.556 0.000 0.000 0.359 89 H C -0.053 175.358 175.328 0.138 0.000 1.253 89 H CA -0.450 55.661 56.048 0.105 0.000 1.373 89 H CB 0.461 30.162 29.762 -0.101 0.000 1.555 89 H HN 0.392 nan 8.280 nan 0.000 0.586 90 E N 0.997 121.298 120.200 0.169 0.000 2.257 90 E HA 0.097 4.448 4.350 0.000 0.000 0.278 90 E C -0.705 175.910 176.600 0.025 0.000 1.049 90 E CA 0.036 56.494 56.400 0.098 0.000 0.876 90 E CB 0.362 30.146 29.700 0.140 0.000 1.035 90 E HN 0.451 nan 8.360 nan 0.000 0.419 91 H N 1.685 120.814 119.070 0.097 0.000 2.469 91 H HA 0.407 4.963 4.556 0.000 0.000 0.342 91 H C -0.483 174.911 175.328 0.109 0.000 1.115 91 H CA -0.529 55.571 56.048 0.088 0.000 1.204 91 H CB 1.096 30.959 29.762 0.168 0.000 1.492 91 H HN 0.347 nan 8.280 nan 0.000 0.499 92 I N 3.830 124.517 120.570 0.195 0.000 2.362 92 I HA 0.314 4.484 4.170 0.000 0.000 0.289 92 I C -0.639 175.559 176.117 0.135 0.000 0.994 92 I CA -0.302 61.118 61.300 0.200 0.000 1.158 92 I CB 0.938 39.040 38.000 0.170 0.000 1.315 92 I HN 0.672 nan 8.210 nan 0.000 0.451 93 Q N 4.747 124.594 119.800 0.078 0.000 2.829 93 Q HA 0.414 4.754 4.340 0.000 0.000 0.296 93 Q C -1.743 174.196 176.000 -0.102 0.000 0.893 93 Q CA -0.937 54.890 55.803 0.040 0.000 0.772 93 Q CB 1.142 29.925 28.738 0.076 0.000 1.489 93 Q HN 0.296 nan 8.270 nan 0.000 0.420 94 F N 1.065 121.003 119.950 -0.021 0.000 2.471 94 F HA 0.523 5.050 4.527 0.000 0.000 0.365 94 F C 0.933 176.560 175.800 -0.287 0.000 1.095 94 F CA 0.475 58.338 58.000 -0.228 0.000 1.174 94 F CB 1.478 40.287 39.000 -0.319 0.000 1.105 94 F HN 0.847 nan 8.300 nan 0.000 0.535 95 A N 2.053 124.773 122.820 -0.167 0.000 2.229 95 A HA 0.145 4.465 4.320 0.000 0.000 0.211 95 A C 0.379 177.954 177.584 -0.016 0.000 1.193 95 A CA -0.103 51.891 52.037 -0.072 0.000 0.879 95 A CB -0.869 18.094 19.000 -0.063 0.000 0.911 95 A HN 0.934 nan 8.150 nan 0.000 0.492 96 H N -1.448 117.655 119.070 0.054 0.000 2.672 96 H HA -0.203 4.354 4.556 0.000 0.000 0.325 96 H C 0.725 176.081 175.328 0.047 0.000 1.158 96 H CA 0.393 56.481 56.048 0.067 0.000 1.134 96 H CB -1.904 27.902 29.762 0.073 0.000 1.553 96 H HN 0.867 nan 8.280 nan 0.000 0.419 97 C N -2.155 117.159 119.300 0.023 0.000 3.722 97 C HA 0.314 4.774 4.460 0.000 0.000 0.279 97 C C 0.918 175.950 174.990 0.070 0.000 1.819 97 C CA -0.634 58.462 59.018 0.131 0.000 1.744 97 C CB -0.731 27.140 27.740 0.217 0.000 3.247 97 C HN 0.505 nan 8.230 nan 0.000 0.549 98 Y N 1.459 121.601 120.300 -0.263 0.000 2.467 98 Y HA 0.391 4.941 4.550 0.000 0.000 0.250 98 Y C 1.431 177.035 175.900 -0.493 0.000 1.155 98 Y CA -0.236 57.429 58.100 -0.725 0.000 1.249 98 Y CB -0.129 37.788 38.460 -0.905 0.000 1.146 98 Y HN 0.442 nan 8.280 nan 0.000 0.524 99 K N 0.380 120.709 120.400 -0.118 0.000 2.896 99 K HA 0.129 4.449 4.320 0.000 0.000 0.210 99 K C -0.680 175.817 176.600 -0.171 0.000 1.116 99 K CA -0.031 56.211 56.287 -0.075 0.000 1.050 99 K CB 0.419 32.969 32.500 0.084 0.000 0.812 99 K HN -0.083 nan 8.250 nan 0.000 0.462 100 D N 1.345 121.456 120.400 -0.480 0.000 2.882 100 D HA -0.182 4.459 4.640 0.000 0.000 0.229 100 D C -0.473 175.811 176.300 -0.028 0.000 1.167 100 D CA 1.146 54.820 54.000 -0.543 0.000 0.759 100 D CB -1.070 39.569 40.800 -0.268 0.000 1.088 100 D HN 0.348 nan 8.370 nan 0.000 0.425 101 Q N -0.113 119.719 119.800 0.054 0.000 2.369 101 Q HA 0.358 4.698 4.340 0.000 0.000 0.295 101 Q C 0.625 176.801 176.000 0.292 0.000 1.075 101 Q CA 0.751 56.653 55.803 0.164 0.000 0.941 101 Q CB 0.448 29.279 28.738 0.155 0.000 1.260 101 Q HN 0.362 nan 8.270 nan 0.000 0.417 102 A N 2.020 124.953 122.820 0.189 0.000 2.566 102 A HA 0.371 4.691 4.320 0.000 0.000 0.245 102 A C 1.289 178.965 177.584 0.155 0.000 1.056 102 A CA 0.640 52.776 52.037 0.164 0.000 0.757 102 A CB -0.923 18.130 19.000 0.089 0.000 0.979 102 A HN 1.185 nan 8.150 nan 0.000 0.508 103 G N 1.754 110.622 108.800 0.113 0.000 2.141 103 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 103 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 103 G C 0.826 175.753 174.900 0.045 0.000 0.982 103 G CA 0.785 45.902 45.100 0.028 0.000 0.662 103 G HN 1.647 nan 8.290 nan 0.000 0.527 104 W N 0.439 121.766 121.300 0.046 0.000 2.363 104 W HA -0.098 4.562 4.660 0.000 0.000 0.296 104 W C 1.527 178.088 176.519 0.069 0.000 1.212 104 W CA 1.556 58.938 57.345 0.061 0.000 1.260 104 W CB -0.923 28.575 29.460 0.063 0.000 1.131 104 W HN 0.414 nan 8.180 nan 0.000 0.530 105 Q N 1.323 120.581 119.800 -0.903 0.000 2.084 105 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 105 Q C 2.035 177.859 176.000 -0.293 0.000 0.978 105 Q CA 2.106 57.414 55.803 -0.826 0.000 0.844 105 Q CB -0.737 27.405 28.738 -0.994 0.000 0.898 105 Q HN 0.199 nan 8.270 nan 0.000 0.426 106 N N -0.140 118.431 118.700 -0.215 0.000 2.104 106 N HA -0.129 4.611 4.740 0.000 0.000 0.190 106 N C 1.751 177.240 175.510 -0.035 0.000 1.024 106 N CA 1.225 54.211 53.050 -0.106 0.000 0.853 106 N CB -0.412 38.022 38.487 -0.089 0.000 1.008 106 N HN 0.079 nan 8.380 nan 0.000 0.424 107 V N 1.672 121.603 119.914 0.027 0.000 2.255 107 V HA -0.195 3.926 4.120 0.000 0.000 0.247 107 V C 2.407 178.642 176.094 0.235 0.000 1.051 107 V CA 1.345 63.710 62.300 0.108 0.000 1.018 107 V CB -0.608 31.324 31.823 0.181 0.000 0.641 107 V HN 0.242 nan 8.190 nan 0.000 0.445 108 L N -1.218 120.168 121.223 0.272 0.000 2.083 108 L HA -0.179 4.162 4.340 0.000 0.000 0.209 108 L C 2.630 179.661 176.870 0.269 0.000 1.083 108 L CA 1.145 56.213 54.840 0.381 0.000 0.752 108 L CB -0.510 41.721 42.059 0.287 0.000 0.899 108 L HN 0.298 nan 8.230 nan 0.000 0.433 109 M N -0.364 119.289 119.600 0.088 0.000 2.202 109 M HA -0.193 4.287 4.480 0.000 0.000 0.262 109 M C 2.338 178.647 176.300 0.015 0.000 1.063 109 M CA 1.663 56.977 55.300 0.023 0.000 1.097 109 M CB -1.026 31.547 32.600 -0.045 0.000 1.382 109 M HN 0.222 nan 8.290 nan 0.000 0.413 110 R N -1.063 119.421 120.500 -0.026 0.000 2.081 110 R HA -0.142 4.199 4.340 0.000 0.000 0.235 110 R C 2.141 178.361 176.300 -0.134 0.000 1.131 110 R CA 1.399 57.405 56.100 -0.157 0.000 0.960 110 R CB -0.501 29.597 30.300 -0.336 0.000 0.856 110 R HN 0.260 nan 8.270 nan 0.000 0.436 111 F N 0.816 120.797 119.950 0.052 0.000 2.102 111 F HA -0.133 4.394 4.527 0.000 0.000 0.298 111 F C 2.282 178.157 175.800 0.125 0.000 1.105 111 F CA 1.107 59.186 58.000 0.132 0.000 1.239 111 F CB -0.427 38.751 39.000 0.297 0.000 0.991 111 F HN -0.088 nan 8.300 nan 0.000 0.474 112 I N -0.077 120.662 120.570 0.281 0.000 2.127 112 I HA -0.321 3.849 4.170 0.000 0.000 0.241 112 I C 2.426 178.489 176.117 -0.090 0.000 1.075 112 I CA 1.265 62.622 61.300 0.095 0.000 1.334 112 I CB -0.440 37.583 38.000 0.039 0.000 1.040 112 I HN -0.004 nan 8.210 nan 0.000 0.405 113 K N 0.725 121.077 120.400 -0.080 0.000 2.103 113 K HA -0.123 4.197 4.320 0.000 0.000 0.207 113 K C 1.950 178.422 176.600 -0.213 0.000 1.048 113 K CA 1.641 57.841 56.287 -0.145 0.000 0.930 113 K CB -0.887 31.570 32.500 -0.071 0.000 0.716 113 K HN 0.474 nan 8.250 nan 0.000 0.444 114 G N -0.294 108.448 108.800 -0.097 0.000 2.880 114 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 114 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 114 G C -0.192 174.752 174.900 0.073 0.000 1.157 114 G CA -0.121 44.976 45.100 -0.005 0.000 0.779 114 G HN 0.425 nan 8.290 nan 0.000 0.539 115 H N -1.085 118.067 119.070 0.137 0.000 2.820 115 H HA -0.157 4.399 4.556 0.000 0.000 0.295 115 H C 1.379 176.811 175.328 0.172 0.000 1.187 115 H CA 0.700 56.836 56.048 0.146 0.000 1.144 115 H CB -1.614 28.202 29.762 0.089 0.000 1.354 115 H HN 0.511 nan 8.280 nan 0.000 0.395 116 G N -0.221 108.763 108.800 0.306 0.000 2.543 116 G HA2 0.503 4.463 3.960 0.000 0.000 0.290 116 G HA3 0.503 4.463 3.960 0.000 0.000 0.290 116 G C -0.134 174.897 174.900 0.219 0.000 1.310 116 G CA 0.107 45.399 45.100 0.320 0.000 1.025 116 G HN 0.181 nan 8.290 nan 0.000 0.502 117 T N -0.200 114.332 114.554 -0.037 0.000 2.893 117 T HA 0.433 4.783 4.350 0.000 0.000 0.293 117 T C -1.202 172.837 174.700 -1.102 0.000 1.027 117 T CA -0.329 61.282 62.100 -0.815 0.000 0.988 117 T CB 1.796 70.280 68.868 -0.641 0.000 1.043 117 T HN 0.452 nan 8.240 nan 0.000 0.461 118 L N 3.446 123.471 121.223 -1.997 0.000 2.305 118 L HA 0.589 4.929 4.340 0.000 0.000 0.284 118 L C -1.739 174.660 176.870 -0.784 0.000 1.013 118 L CA -0.630 53.441 54.840 -1.281 0.000 0.819 118 L CB 0.397 41.618 42.059 -1.396 0.000 1.227 118 L HN 0.611 nan 8.230 nan 0.000 0.417 119 Y N 3.632 123.834 120.300 -0.165 0.000 2.491 119 Y HA 0.343 4.893 4.550 0.000 0.000 0.334 119 Y C 0.238 176.174 175.900 0.060 0.000 0.969 119 Y CA -0.673 57.467 58.100 0.067 0.000 1.241 119 Y CB 0.588 39.209 38.460 0.267 0.000 1.105 119 Y HN 0.546 nan 8.280 nan 0.000 0.503 120 D N 3.585 124.097 120.400 0.186 0.000 2.317 120 D HA 0.088 4.729 4.640 0.000 0.000 0.252 120 D C 0.982 177.304 176.300 0.036 0.000 1.174 120 D CA 0.176 54.210 54.000 0.057 0.000 0.866 120 D CB 1.231 42.019 40.800 -0.021 0.000 1.127 120 D HN 0.653 nan 8.370 nan 0.000 0.467 121 L N 3.230 124.295 121.223 -0.263 0.000 2.191 121 L HA -0.136 4.204 4.340 0.000 0.000 0.212 121 L C 2.256 178.871 176.870 -0.426 0.000 1.103 121 L CA 0.921 55.481 54.840 -0.467 0.000 0.769 121 L CB -0.176 41.318 42.059 -0.943 0.000 0.908 121 L HN 0.564 nan 8.230 nan 0.000 0.438 122 E N -0.165 119.828 120.200 -0.346 0.000 2.347 122 E HA -0.159 4.191 4.350 0.000 0.000 0.196 122 E C 1.184 177.517 176.600 -0.445 0.000 1.008 122 E CA 0.826 57.133 56.400 -0.156 0.000 0.852 122 E CB 0.221 29.882 29.700 -0.065 0.000 0.783 122 E HN 0.499 nan 8.360 nan 0.000 0.505 123 F N -0.207 119.767 119.950 0.040 0.000 2.746 123 F HA 0.269 4.796 4.527 0.000 0.000 0.320 123 F C 0.174 175.985 175.800 0.017 0.000 1.097 123 F CA -0.454 57.596 58.000 0.084 0.000 1.195 123 F CB 0.614 39.732 39.000 0.196 0.000 1.056 123 F HN -0.163 nan 8.300 nan 0.000 0.562 124 L N 3.087 124.339 121.223 0.048 0.000 2.418 124 L HA 0.199 4.539 4.340 0.000 0.000 0.274 124 L C 0.171 176.967 176.870 -0.124 0.000 1.135 124 L CA 0.338 55.114 54.840 -0.107 0.000 0.870 124 L CB 0.165 42.070 42.059 -0.257 0.000 1.154 124 L HN 0.300 nan 8.230 nan 0.000 0.462 125 E N 2.526 122.653 120.200 -0.122 0.000 2.393 125 E HA 0.365 4.715 4.350 0.000 0.000 0.273 125 E C -1.197 175.330 176.600 -0.123 0.000 0.918 125 E CA -1.125 55.218 56.400 -0.095 0.000 0.773 125 E CB 1.491 31.176 29.700 -0.026 0.000 1.275 125 E HN 0.520 nan 8.360 nan 0.000 0.451 126 N N 1.170 119.808 118.700 -0.104 0.000 2.322 126 N HA 0.012 4.752 4.740 0.000 0.000 0.270 126 N C 0.042 175.513 175.510 -0.065 0.000 1.286 126 N CA -0.162 52.829 53.050 -0.099 0.000 0.948 126 N CB 0.131 38.565 38.487 -0.089 0.000 1.164 126 N HN 0.473 nan 8.380 nan 0.000 0.551 127 D N -1.231 119.136 120.400 -0.055 0.000 2.350 127 D HA -0.079 4.561 4.640 0.000 0.000 0.216 127 D C 0.922 177.208 176.300 -0.022 0.000 0.968 127 D CA 1.043 55.022 54.000 -0.035 0.000 0.894 127 D CB -0.087 40.695 40.800 -0.030 0.000 0.909 127 D HN 0.522 nan 8.370 nan 0.000 0.520 128 Q N -0.826 118.960 119.800 -0.024 0.000 2.425 128 Q HA 0.292 4.632 4.340 0.000 0.000 0.204 128 Q C 1.374 177.370 176.000 -0.006 0.000 0.933 128 Q CA 0.636 56.431 55.803 -0.014 0.000 0.939 128 Q CB 0.526 29.255 28.738 -0.015 0.000 1.044 128 Q HN 0.233 nan 8.270 nan 0.000 0.513 129 G N 0.742 109.536 108.800 -0.010 0.000 2.141 129 G HA2 -0.322 3.638 3.960 0.000 0.000 0.242 129 G HA3 -0.322 3.638 3.960 0.000 0.000 0.242 129 G C -0.020 174.880 174.900 0.001 0.000 0.982 129 G CA 0.076 45.177 45.100 0.002 0.000 0.662 129 G HN 0.264 nan 8.290 nan 0.000 0.527 130 R N 0.547 121.038 120.500 -0.015 0.000 2.349 130 R HA 0.552 4.892 4.340 0.000 0.000 0.299 130 R C 0.816 177.095 176.300 -0.036 0.000 1.027 130 R CA -0.819 55.271 56.100 -0.016 0.000 0.958 130 R CB 0.448 30.737 30.300 -0.019 0.000 1.047 130 R HN 0.268 nan 8.270 nan 0.000 0.468 131 R N 2.292 122.775 120.500 -0.029 0.000 2.585 131 R HA -0.040 4.300 4.340 0.000 0.000 0.275 131 R C 1.434 177.684 176.300 -0.083 0.000 1.018 131 R CA 0.183 56.253 56.100 -0.050 0.000 1.072 131 R CB 0.717 31.003 30.300 -0.024 0.000 0.953 131 R HN 0.642 nan 8.270 nan 0.000 0.419 132 V N 0.076 119.908 119.914 -0.137 0.000 2.719 132 V HA 0.205 4.326 4.120 0.000 0.000 0.252 132 V C 0.595 176.553 176.094 -0.228 0.000 1.065 132 V CA 1.230 63.418 62.300 -0.187 0.000 1.086 132 V CB -0.169 31.503 31.823 -0.252 0.000 0.700 132 V HN 0.688 nan 8.190 nan 0.000 0.467 133 A N -0.711 121.971 122.820 -0.231 0.000 2.456 133 A HA 0.943 5.263 4.320 0.000 0.000 0.288 133 A C -0.507 177.060 177.584 -0.028 0.000 1.042 133 A CA 0.177 52.002 52.037 -0.353 0.000 0.738 133 A CB 1.300 19.728 19.000 -0.954 0.000 1.266 133 A HN 1.418 nan 8.150 nan 0.000 0.407 134 A N 0.709 123.576 122.820 0.079 0.000 2.566 134 A HA 0.897 5.217 4.320 0.000 0.000 0.291 134 A C -1.079 176.582 177.584 0.127 0.000 1.278 134 A CA -0.414 51.770 52.037 0.245 0.000 0.711 134 A CB 0.386 19.519 19.000 0.222 0.000 1.332 134 A HN 1.079 nan 8.150 nan 0.000 0.478 135 F N 0.239 120.397 119.950 0.347 0.000 2.805 135 F HA 0.302 4.829 4.527 0.000 0.000 0.317 135 F C 1.861 177.821 175.800 0.265 0.000 1.146 135 F CA 0.268 58.458 58.000 0.316 0.000 1.265 135 F CB 0.733 39.843 39.000 0.183 0.000 0.992 135 F HN 0.673 nan 8.300 nan 0.000 0.511 136 G N 0.333 109.352 108.800 0.364 0.000 2.418 136 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 136 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 136 G C 1.647 176.698 174.900 0.252 0.000 1.158 136 G CA 0.692 45.949 45.100 0.262 0.000 0.771 136 G HN 0.388 nan 8.290 nan 0.000 0.545 137 F N 0.332 120.376 119.950 0.156 0.000 2.069 137 F HA -0.096 4.432 4.527 0.000 0.000 0.298 137 F C 2.436 178.184 175.800 -0.086 0.000 1.113 137 F CA 1.509 59.524 58.000 0.025 0.000 1.214 137 F CB -0.097 38.924 39.000 0.036 0.000 0.978 137 F HN 0.165 nan 8.300 nan 0.000 0.474 138 Y N 0.040 120.565 120.300 0.376 0.000 2.457 138 Y HA 0.051 4.602 4.550 0.000 0.000 0.292 138 Y C 2.389 178.371 175.900 0.136 0.000 1.125 138 Y CA 0.643 58.859 58.100 0.193 0.000 1.254 138 Y CB -1.079 37.453 38.460 0.121 0.000 1.012 138 Y HN 0.180 nan 8.280 nan 0.000 0.555 139 A N 0.127 123.095 122.820 0.246 0.000 1.883 139 A HA -0.155 4.166 4.320 0.000 0.000 0.217 139 A C 2.594 180.206 177.584 0.047 0.000 1.186 139 A CA 1.939 54.056 52.037 0.134 0.000 0.624 139 A CB -1.397 17.674 19.000 0.119 0.000 0.822 139 A HN 0.450 nan 8.150 nan 0.000 0.444 140 G N -1.721 107.068 108.800 -0.018 0.000 2.402 140 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 140 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 140 G C 1.488 176.295 174.900 -0.155 0.000 1.162 140 G CA 1.002 46.031 45.100 -0.119 0.000 0.777 140 G HN 0.462 nan 8.290 nan 0.000 0.539 141 F N 2.185 121.929 119.950 -0.343 0.000 2.075 141 F HA 0.029 4.556 4.527 0.000 0.000 0.297 141 F C 2.880 178.592 175.800 -0.146 0.000 1.113 141 F CA 1.672 59.486 58.000 -0.310 0.000 1.218 141 F CB -0.091 38.699 39.000 -0.349 0.000 0.984 141 F HN 0.224 nan 8.300 nan 0.000 0.472 142 A N 0.131 123.092 122.820 0.236 0.000 1.933 142 A HA -0.058 4.262 4.320 0.000 0.000 0.218 142 A C 2.430 179.993 177.584 -0.035 0.000 1.175 142 A CA 1.656 53.758 52.037 0.108 0.000 0.628 142 A CB -1.796 17.287 19.000 0.138 0.000 0.814 142 A HN 0.522 nan 8.150 nan 0.000 0.444 143 G N -0.411 108.356 108.800 -0.054 0.000 2.421 143 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 143 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 143 G C 1.785 176.594 174.900 -0.152 0.000 1.171 143 G CA 1.548 46.587 45.100 -0.100 0.000 0.775 143 G HN 0.812 nan 8.290 nan 0.000 0.543 144 A N 1.188 123.883 122.820 -0.210 0.000 1.908 144 A HA 0.205 4.525 4.320 0.000 0.000 0.218 144 A C 2.834 180.260 177.584 -0.262 0.000 1.181 144 A CA 2.427 54.306 52.037 -0.264 0.000 0.627 144 A CB -0.859 17.926 19.000 -0.359 0.000 0.818 144 A HN 0.844 nan 8.150 nan 0.000 0.445 145 A N -0.140 122.506 122.820 -0.289 0.000 1.865 145 A HA -0.089 4.231 4.320 0.000 0.000 0.217 145 A C 2.172 179.664 177.584 -0.152 0.000 1.191 145 A CA 1.603 53.489 52.037 -0.253 0.000 0.623 145 A CB -0.669 18.184 19.000 -0.246 0.000 0.826 145 A HN 0.483 nan 8.150 nan 0.000 0.444 146 L N -0.813 120.336 121.223 -0.125 0.000 2.141 146 L HA -0.107 4.233 4.340 0.000 0.000 0.209 146 L C 2.823 179.660 176.870 -0.054 0.000 1.094 146 L CA 0.980 55.769 54.840 -0.085 0.000 0.763 146 L CB -0.970 41.040 42.059 -0.082 0.000 0.908 146 L HN 0.520 nan 8.230 nan 0.000 0.437 147 G N -0.063 108.693 108.800 -0.073 0.000 2.421 147 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 147 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 147 G C 1.608 176.528 174.900 0.034 0.000 1.171 147 G CA 0.926 46.003 45.100 -0.038 0.000 0.775 147 G HN 0.174 nan 8.290 nan 0.000 0.543 148 V N 0.781 120.685 119.914 -0.017 0.000 2.295 148 V HA -0.178 3.942 4.120 0.000 0.000 0.246 148 V C 2.951 179.173 176.094 0.213 0.000 1.049 148 V CA 2.015 64.354 62.300 0.065 0.000 1.024 148 V CB -0.490 31.283 31.823 -0.084 0.000 0.648 148 V HN 0.321 nan 8.190 nan 0.000 0.447 149 R N -0.041 120.524 120.500 0.107 0.000 2.091 149 R HA -0.223 4.117 4.340 0.000 0.000 0.238 149 R C 2.128 178.530 176.300 0.170 0.000 1.136 149 R CA 2.021 58.200 56.100 0.132 0.000 0.959 149 R CB -0.545 29.784 30.300 0.048 0.000 0.856 149 R HN 0.580 nan 8.270 nan 0.000 0.437 150 D N -0.234 120.240 120.400 0.124 0.000 2.117 150 D HA -0.198 4.442 4.640 0.000 0.000 0.197 150 D C 1.682 178.115 176.300 0.221 0.000 0.987 150 D CA 0.977 55.050 54.000 0.121 0.000 0.829 150 D CB -0.129 40.703 40.800 0.055 0.000 0.961 150 D HN 0.283 nan 8.370 nan 0.000 0.460 151 W N 1.160 122.507 121.300 0.077 0.000 2.358 151 W HA -0.102 4.558 4.660 0.000 0.000 0.303 151 W C 2.186 178.777 176.519 0.119 0.000 1.208 151 W CA 2.310 59.707 57.345 0.086 0.000 1.274 151 W CB -0.498 28.998 29.460 0.060 0.000 1.138 151 W HN 0.023 nan 8.180 nan 0.000 0.515 152 A N -0.163 122.792 122.820 0.225 0.000 1.902 152 A HA -0.187 4.133 4.320 0.000 0.000 0.217 152 A C 1.945 179.508 177.584 -0.034 0.000 1.181 152 A CA 1.503 53.536 52.037 -0.005 0.000 0.623 152 A CB -1.492 17.679 19.000 0.285 0.000 0.818 152 A HN 0.512 nan 8.150 nan 0.000 0.443 153 F N 0.721 120.654 119.950 -0.030 0.000 2.126 153 F HA -0.161 4.366 4.527 0.000 0.000 0.299 153 F C 2.131 177.941 175.800 0.017 0.000 1.096 153 F CA 2.155 60.156 58.000 0.001 0.000 1.255 153 F CB -0.087 38.846 39.000 -0.113 0.000 0.997 153 F HN 0.114 nan 8.300 nan 0.000 0.479 154 K N -0.454 119.970 120.400 0.041 0.000 2.211 154 K HA -0.160 4.160 4.320 0.000 0.000 0.203 154 K C 1.929 178.393 176.600 -0.226 0.000 1.050 154 K CA 1.053 57.299 56.287 -0.069 0.000 0.945 154 K CB -0.115 32.351 32.500 -0.056 0.000 0.732 154 K HN 0.310 nan 8.250 nan 0.000 0.451 155 Q N -0.443 119.133 119.800 -0.373 0.000 2.230 155 Q HA -0.062 4.279 4.340 0.000 0.000 0.202 155 Q C 1.676 177.504 176.000 -0.286 0.000 0.963 155 Q CA 1.486 57.057 55.803 -0.387 0.000 0.866 155 Q CB 0.062 28.462 28.738 -0.565 0.000 0.931 155 Q HN 0.445 nan 8.270 nan 0.000 0.452 156 T N -3.621 110.766 114.554 -0.278 0.000 3.040 156 T HA 0.231 4.581 4.350 0.000 0.000 0.266 156 T C 0.059 174.346 174.700 -0.688 0.000 1.005 156 T CA -0.262 61.608 62.100 -0.384 0.000 0.906 156 T CB 0.109 68.776 68.868 -0.335 0.000 1.082 156 T HN 0.097 nan 8.240 nan 0.000 0.531 157 H N 1.140 119.925 119.070 -0.474 0.000 2.928 157 H HA 0.664 5.220 4.556 0.000 0.000 0.371 157 H C -0.268 174.896 175.328 -0.273 0.000 1.186 157 H CA -0.759 55.002 56.048 -0.478 0.000 1.134 157 H CB 1.642 30.819 29.762 -0.976 0.000 1.824 157 H HN 0.210 nan 8.280 nan 0.000 0.554 158 S N -0.005 115.664 115.700 -0.052 0.000 2.603 158 S HA 0.032 4.502 4.470 0.000 0.000 0.268 158 S C 0.407 175.025 174.600 0.031 0.000 1.317 158 S CA -0.564 57.624 58.200 -0.020 0.000 1.012 158 S CB 0.768 63.960 63.200 -0.014 0.000 0.926 158 S HN 0.605 nan 8.310 nan 0.000 0.539 159 D N 1.376 121.792 120.400 0.026 0.000 2.265 159 D HA -0.107 4.534 4.640 0.000 0.000 0.208 159 D C 1.190 177.529 176.300 0.066 0.000 0.977 159 D CA 1.666 55.696 54.000 0.049 0.000 0.871 159 D CB -0.554 40.264 40.800 0.030 0.000 0.925 159 D HN 0.880 nan 8.370 nan 0.000 0.485 160 D N -0.013 120.421 120.400 0.057 0.000 2.371 160 D HA -0.060 4.580 4.640 0.000 0.000 0.221 160 D C 0.277 176.629 176.300 0.087 0.000 0.986 160 D CA 0.376 54.410 54.000 0.058 0.000 0.899 160 D CB -0.232 40.592 40.800 0.040 0.000 0.902 160 D HN 0.211 nan 8.370 nan 0.000 0.530 161 E N 0.459 120.742 120.200 0.140 0.000 2.204 161 E HA 0.333 4.683 4.350 0.000 0.000 0.276 161 E C -0.777 176.000 176.600 0.295 0.000 0.974 161 E CA -0.780 55.756 56.400 0.225 0.000 0.815 161 E CB 1.188 31.076 29.700 0.313 0.000 1.119 161 E HN 0.050 nan 8.360 nan 0.000 0.393 162 D N 1.256 121.720 120.400 0.108 0.000 2.299 162 D HA 0.206 4.846 4.640 0.000 0.000 0.243 162 D C -0.500 175.357 176.300 -0.738 0.000 0.982 162 D CA -0.811 53.102 54.000 -0.145 0.000 0.924 162 D CB 1.413 42.143 40.800 -0.118 0.000 1.238 162 D HN 0.168 nan 8.370 nan 0.000 0.484 163 L N 3.191 123.806 121.223 -1.014 0.000 2.601 163 L HA 0.123 4.463 4.340 0.000 0.000 0.277 163 L C -2.136 174.356 176.870 -0.630 0.000 1.219 163 L CA -0.236 53.881 54.840 -1.205 0.000 0.915 163 L CB -0.131 41.548 42.059 -0.634 0.000 1.160 163 L HN 0.189 nan 8.230 nan 0.000 0.494 164 P HA 0.173 nan 4.420 nan 0.000 0.274 164 P C -1.024 176.180 177.300 -0.160 0.000 1.256 164 P CA -0.567 62.388 63.100 -0.240 0.000 0.795 164 P CB 0.367 31.982 31.700 -0.141 0.000 1.038 165 A N 0.789 123.554 122.820 -0.091 0.000 2.598 165 A HA 0.250 4.570 4.320 0.000 0.000 0.239 165 A C 0.656 178.201 177.584 -0.066 0.000 1.032 165 A CA 0.173 52.181 52.037 -0.049 0.000 0.760 165 A CB -0.914 18.075 19.000 -0.019 0.000 0.946 165 A HN 0.438 nan 8.150 nan 0.000 0.512 166 V N 0.635 120.505 119.914 -0.073 0.000 2.975 166 V HA 0.940 5.061 4.120 0.000 0.000 0.318 166 V C 0.172 176.139 176.094 -0.212 0.000 1.077 166 V CA -0.402 61.810 62.300 -0.146 0.000 1.000 166 V CB 1.864 33.569 31.823 -0.196 0.000 1.066 166 V HN 0.929 nan 8.190 nan 0.000 0.452 167 S N 1.869 117.400 115.700 -0.282 0.000 2.569 167 S HA 0.698 5.169 4.470 0.000 0.000 0.280 167 S C -2.927 171.471 174.600 -0.336 0.000 1.111 167 S CA -0.958 57.081 58.200 -0.270 0.000 0.887 167 S CB 1.988 65.067 63.200 -0.202 0.000 1.095 167 S HN 0.817 nan 8.310 nan 0.000 0.476 168 P HA 0.160 nan 4.420 nan 0.000 0.267 168 P C -1.237 175.961 177.300 -0.169 0.000 1.200 168 P CA 0.249 63.303 63.100 -0.077 0.000 0.772 168 P CB 0.122 31.833 31.700 0.020 0.000 0.855 169 Y N 3.008 123.241 120.300 -0.111 0.000 2.387 169 Y HA 0.253 4.803 4.550 0.000 0.000 0.330 169 Y C -0.821 175.016 175.900 -0.105 0.000 1.133 169 Y CA -1.795 56.249 58.100 -0.093 0.000 1.152 169 Y CB 1.011 39.426 38.460 -0.075 0.000 1.215 169 Y HN 0.408 nan 8.280 nan 0.000 0.466 170 P HA -0.060 nan 4.420 nan 0.000 0.222 170 P C -1.024 176.237 177.300 -0.065 0.000 1.153 170 P CA 1.193 64.263 63.100 -0.051 0.000 0.798 170 P CB 0.415 32.086 31.700 -0.048 0.000 0.796 171 N N -2.542 116.153 118.700 -0.009 0.000 3.046 171 N HA 0.069 4.809 4.740 0.000 0.000 0.243 171 N C 0.470 175.963 175.510 -0.029 0.000 1.452 171 N CA -0.845 52.173 53.050 -0.053 0.000 0.882 171 N CB 0.442 38.906 38.487 -0.039 0.000 1.425 171 N HN -0.322 nan 8.380 nan 0.000 0.517 172 E N 0.250 120.402 120.200 -0.080 0.000 2.085 172 E HA -0.274 4.076 4.350 0.000 0.000 0.194 172 E C 1.271 177.894 176.600 0.038 0.000 0.994 172 E CA 1.386 57.755 56.400 -0.052 0.000 0.801 172 E CB 0.051 29.685 29.700 -0.111 0.000 0.743 172 E HN 0.593 nan 8.360 nan 0.000 0.453 173 K N 0.181 120.603 120.400 0.036 0.000 2.044 173 K HA -0.201 4.119 4.320 0.000 0.000 0.210 173 K C 2.027 178.664 176.600 0.061 0.000 1.049 173 K CA 1.439 57.760 56.287 0.056 0.000 0.927 173 K CB -0.247 32.280 32.500 0.045 0.000 0.713 173 K HN 0.162 nan 8.250 nan 0.000 0.443 174 A N 1.109 123.974 122.820 0.076 0.000 1.908 174 A HA -0.172 4.148 4.320 0.000 0.000 0.218 174 A C 2.061 179.713 177.584 0.113 0.000 1.181 174 A CA 1.575 53.697 52.037 0.140 0.000 0.627 174 A CB -0.679 18.447 19.000 0.211 0.000 0.818 174 A HN 0.410 nan 8.150 nan 0.000 0.445 175 L N -0.051 121.122 121.223 -0.084 0.000 2.005 175 L HA -0.091 4.249 4.340 0.000 0.000 0.207 175 L C 2.408 179.155 176.870 -0.205 0.000 1.072 175 L CA 1.994 56.526 54.840 -0.514 0.000 0.744 175 L CB -0.696 41.050 42.059 -0.521 0.000 0.895 175 L HN 0.149 nan 8.230 nan 0.000 0.433 176 V N 0.244 120.139 119.914 -0.031 0.000 2.332 176 V HA -0.352 3.768 4.120 0.000 0.000 0.248 176 V C 2.685 178.783 176.094 0.007 0.000 1.055 176 V CA 2.215 64.517 62.300 0.003 0.000 1.038 176 V CB -0.853 31.019 31.823 0.083 0.000 0.651 176 V HN 0.567 nan 8.190 nan 0.000 0.450 177 K N -0.150 120.269 120.400 0.032 0.000 2.057 177 K HA -0.250 4.070 4.320 0.000 0.000 0.207 177 K C 1.874 178.512 176.600 0.062 0.000 1.049 177 K CA 2.101 58.421 56.287 0.055 0.000 0.931 177 K CB -0.245 32.296 32.500 0.068 0.000 0.714 177 K HN 0.414 nan 8.250 nan 0.000 0.440 178 D N 0.088 120.525 120.400 0.062 0.000 2.097 178 D HA -0.127 4.513 4.640 0.000 0.000 0.195 178 D C 1.906 178.243 176.300 0.062 0.000 0.989 178 D CA 1.095 55.148 54.000 0.088 0.000 0.827 178 D CB -0.063 40.830 40.800 0.155 0.000 0.966 178 D HN 0.013 nan 8.370 nan 0.000 0.456 179 V N 0.386 120.300 119.914 -0.001 0.000 2.332 179 V HA -0.250 3.871 4.120 0.000 0.000 0.248 179 V C 2.414 178.559 176.094 0.085 0.000 1.055 179 V CA 2.013 64.317 62.300 0.007 0.000 1.038 179 V CB -0.796 30.972 31.823 -0.092 0.000 0.651 179 V HN 0.245 nan 8.190 nan 0.000 0.450 180 T N -0.613 113.987 114.554 0.078 0.000 2.777 180 T HA -0.211 4.139 4.350 0.000 0.000 0.266 180 T C 1.950 176.767 174.700 0.194 0.000 1.040 180 T CA 1.730 63.923 62.100 0.156 0.000 1.141 180 T CB -0.175 68.758 68.868 0.108 0.000 0.868 180 T HN 0.469 nan 8.240 nan 0.000 0.444 181 K N 0.881 121.360 120.400 0.131 0.000 2.032 181 K HA -0.190 4.130 4.320 0.000 0.000 0.209 181 K C 1.828 178.505 176.600 0.127 0.000 1.048 181 K CA 1.870 58.224 56.287 0.112 0.000 0.927 181 K CB -0.146 32.409 32.500 0.090 0.000 0.712 181 K HN 0.135 nan 8.250 nan 0.000 0.441 182 D N -0.375 120.117 120.400 0.153 0.000 2.123 182 D HA -0.199 4.441 4.640 0.000 0.000 0.196 182 D C 1.700 178.130 176.300 0.217 0.000 0.992 182 D CA 1.108 55.211 54.000 0.172 0.000 0.833 182 D CB -0.433 40.480 40.800 0.189 0.000 0.954 182 D HN 0.301 nan 8.370 nan 0.000 0.455 183 Y N 1.819 122.200 120.300 0.134 0.000 2.114 183 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 183 Y C 2.022 178.014 175.900 0.154 0.000 1.143 183 Y CA 1.684 59.900 58.100 0.193 0.000 1.135 183 Y CB -0.185 38.355 38.460 0.134 0.000 0.980 183 Y HN -0.159 nan 8.280 nan 0.000 0.499 184 K N 0.112 120.512 120.400 0.001 0.000 2.103 184 K HA -0.208 4.112 4.320 0.000 0.000 0.207 184 K C 1.964 178.514 176.600 -0.082 0.000 1.048 184 K CA 1.975 58.194 56.287 -0.113 0.000 0.930 184 K CB -0.203 32.298 32.500 0.001 0.000 0.716 184 K HN 0.513 nan 8.250 nan 0.000 0.444 185 E N 0.373 120.560 120.200 -0.021 0.000 2.106 185 E HA -0.169 4.181 4.350 0.000 0.000 0.192 185 E C 2.031 178.585 176.600 -0.076 0.000 0.984 185 E CA 0.928 57.306 56.400 -0.038 0.000 0.806 185 E CB -0.080 29.614 29.700 -0.011 0.000 0.750 185 E HN 0.331 nan 8.360 nan 0.000 0.458 186 A N 1.416 124.194 122.820 -0.071 0.000 1.877 186 A HA -0.151 4.170 4.320 0.000 0.000 0.216 186 A C 2.210 179.720 177.584 -0.123 0.000 1.186 186 A CA 1.011 52.963 52.037 -0.141 0.000 0.620 186 A CB -0.678 18.212 19.000 -0.184 0.000 0.822 186 A HN 0.130 nan 8.150 nan 0.000 0.443 187 L N -0.632 120.518 121.223 -0.121 0.000 2.127 187 L HA -0.221 4.119 4.340 0.000 0.000 0.211 187 L C 3.021 179.840 176.870 -0.086 0.000 1.089 187 L CA 0.953 55.728 54.840 -0.109 0.000 0.757 187 L CB -0.661 41.267 42.059 -0.218 0.000 0.899 187 L HN 0.452 nan 8.230 nan 0.000 0.434 188 A N 0.347 123.113 122.820 -0.091 0.000 1.978 188 A HA -0.235 4.085 4.320 0.000 0.000 0.220 188 A C 2.415 179.956 177.584 -0.071 0.000 1.170 188 A CA 2.224 54.218 52.037 -0.072 0.000 0.636 188 A CB -0.906 18.054 19.000 -0.067 0.000 0.810 188 A HN 0.549 nan 8.150 nan 0.000 0.448 189 T N -4.540 109.962 114.554 -0.088 0.000 3.035 189 T HA 0.331 4.681 4.350 0.000 0.000 0.268 189 T C 1.464 176.123 174.700 -0.068 0.000 1.109 189 T CA 1.363 63.409 62.100 -0.091 0.000 1.119 189 T CB -0.064 68.729 68.868 -0.126 0.000 0.900 189 T HN 1.704 nan 8.240 nan 0.000 0.503 190 G N 0.767 109.536 108.800 -0.051 0.000 2.201 190 G HA2 0.051 4.011 3.960 0.000 0.000 0.212 190 G HA3 0.051 4.011 3.960 0.000 0.000 0.212 190 G C 0.329 175.226 174.900 -0.005 0.000 0.994 190 G CA -0.143 44.940 45.100 -0.028 0.000 0.644 190 G HN 1.142 nan 8.290 nan 0.000 0.508 191 A N 0.940 123.753 122.820 -0.011 0.000 2.531 191 A HA 0.593 4.913 4.320 0.000 0.000 0.236 191 A C 0.901 178.567 177.584 0.137 0.000 1.062 191 A CA 0.368 52.441 52.037 0.061 0.000 0.760 191 A CB 0.282 19.276 19.000 -0.010 0.000 0.995 191 A HN 0.380 nan 8.150 nan 0.000 0.501 192 R N 1.242 121.857 120.500 0.191 0.000 2.528 192 R HA 0.215 4.555 4.340 0.000 0.000 0.271 192 R C -0.111 176.316 176.300 0.210 0.000 1.056 192 R CA -0.505 55.685 56.100 0.151 0.000 1.117 192 R CB 0.632 30.996 30.300 0.107 0.000 1.085 192 R HN 0.750 nan 8.270 nan 0.000 0.530 193 K N 3.092 123.561 120.400 0.114 0.000 2.511 193 K HA 0.008 4.329 4.320 0.000 0.000 0.280 193 K C -1.905 174.649 176.600 -0.077 0.000 1.008 193 K CA -0.638 55.697 56.287 0.080 0.000 1.050 193 K CB -0.015 32.547 32.500 0.103 0.000 0.889 193 K HN 0.334 nan 8.250 nan 0.000 0.484 194 P HA -0.011 nan 4.420 nan 0.000 0.274 194 P C -0.513 176.602 177.300 -0.309 0.000 1.231 194 P CA -0.372 62.389 63.100 -0.564 0.000 0.790 194 P CB 0.712 31.601 31.700 -1.352 0.000 0.951 195 T N -0.997 113.431 114.554 -0.210 0.000 2.882 195 T HA 0.490 4.840 4.350 0.000 0.000 0.287 195 T C -0.126 174.466 174.700 -0.179 0.000 0.992 195 T CA -0.602 61.406 62.100 -0.153 0.000 1.076 195 T CB 0.521 69.335 68.868 -0.090 0.000 0.961 195 T HN 0.170 nan 8.240 nan 0.000 0.490 196 V N 3.917 123.736 119.914 -0.159 0.000 2.525 196 V HA 0.490 4.610 4.120 0.000 0.000 0.299 196 V C -0.578 175.443 176.094 -0.121 0.000 1.034 196 V CA -1.006 61.205 62.300 -0.148 0.000 0.863 196 V CB 1.443 33.157 31.823 -0.182 0.000 0.999 196 V HN 0.960 nan 8.190 nan 0.000 0.423 197 L N 6.780 127.949 121.223 -0.089 0.000 2.282 197 L HA 0.678 5.018 4.340 0.000 0.000 0.288 197 L C -0.619 176.266 176.870 0.025 0.000 1.033 197 L CA 0.258 55.020 54.840 -0.130 0.000 0.807 197 L CB 0.948 42.830 42.059 -0.295 0.000 1.209 197 L HN 0.562 nan 8.230 nan 0.000 0.423 198 I N 6.448 127.001 120.570 -0.028 0.000 2.389 198 I HA 0.378 4.548 4.170 0.000 0.000 0.288 198 I C -0.494 175.674 176.117 0.085 0.000 0.999 198 I CA -0.400 60.912 61.300 0.019 0.000 1.129 198 I CB 1.643 39.621 38.000 -0.037 0.000 1.288 198 I HN 0.508 nan 8.210 nan 0.000 0.444 199 I N 5.619 126.290 120.570 0.168 0.000 2.321 199 I HA 0.411 4.581 4.170 0.000 0.000 0.291 199 I C 0.853 177.053 176.117 0.139 0.000 0.998 199 I CA 0.028 61.436 61.300 0.179 0.000 1.227 199 I CB 1.421 39.540 38.000 0.197 0.000 1.368 199 I HN 0.927 nan 8.210 nan 0.000 0.466 200 G N 4.360 113.233 108.800 0.122 0.000 2.215 200 G HA2 -0.194 3.766 3.960 0.000 0.000 0.198 200 G HA3 -0.194 3.766 3.960 0.000 0.000 0.198 200 G C 0.771 175.708 174.900 0.062 0.000 1.047 200 G CA 0.042 45.201 45.100 0.098 0.000 0.747 200 G HN 0.827 nan 8.290 nan 0.000 0.495 201 A N -0.601 122.255 122.820 0.059 0.000 2.015 201 A HA 0.293 4.613 4.320 0.000 0.000 0.219 201 A C 2.334 179.934 177.584 0.027 0.000 1.163 201 A CA 1.706 53.761 52.037 0.031 0.000 0.646 201 A CB -0.172 18.853 19.000 0.042 0.000 0.806 201 A HN 0.851 nan 8.150 nan 0.000 0.448 202 L N -0.931 120.315 121.223 0.039 0.000 2.341 202 L HA 0.102 4.442 4.340 0.000 0.000 0.214 202 L C 1.810 178.710 176.870 0.051 0.000 1.115 202 L CA 0.122 54.986 54.840 0.039 0.000 0.820 202 L CB -0.606 41.473 42.059 0.032 0.000 0.944 202 L HN 0.443 nan 8.230 nan 0.000 0.452 203 G N -1.000 107.835 108.800 0.057 0.000 2.535 203 G HA2 0.146 4.106 3.960 0.000 0.000 0.282 203 G HA3 0.146 4.106 3.960 0.000 0.000 0.282 203 G C 0.709 175.662 174.900 0.089 0.000 1.350 203 G CA -0.431 44.713 45.100 0.073 0.000 1.039 203 G HN -0.100 nan 8.290 nan 0.000 0.509 204 R N -0.919 119.652 120.500 0.118 0.000 2.070 204 R HA -0.098 4.242 4.340 0.000 0.000 0.233 204 R C 2.609 178.976 176.300 0.111 0.000 1.137 204 R CA 1.331 57.543 56.100 0.186 0.000 0.945 204 R CB -1.653 28.780 30.300 0.222 0.000 0.845 204 R HN 0.542 nan 8.270 nan 0.000 0.430 205 c N 0.461 119.103 118.600 0.071 0.000 2.393 205 c HA -0.116 4.454 4.570 0.000 0.000 0.276 205 c C 2.797 176.836 174.090 -0.086 0.000 1.215 205 c CA 1.465 57.790 56.329 -0.007 0.000 1.743 205 c CB -1.400 41.129 42.510 0.030 0.000 2.044 205 c HN 0.631 nan 8.230 nan 0.000 0.464 206 G N -0.332 108.445 108.800 -0.038 0.000 2.418 206 G HA2 -0.180 3.781 3.960 0.000 0.000 0.217 206 G HA3 -0.180 3.781 3.960 0.000 0.000 0.217 206 G C 1.878 176.711 174.900 -0.112 0.000 1.158 206 G CA 1.203 46.264 45.100 -0.065 0.000 0.771 206 G HN 0.608 nan 8.290 nan 0.000 0.545 207 S N 0.749 116.415 115.700 -0.056 0.000 2.370 207 S HA -0.109 4.362 4.470 0.000 0.000 0.226 207 S C 2.500 176.921 174.600 -0.298 0.000 1.033 207 S CA 1.381 59.566 58.200 -0.025 0.000 1.011 207 S CB -0.673 62.645 63.200 0.197 0.000 0.852 207 S HN 0.557 nan 8.310 nan 0.000 0.457 208 G N 1.217 109.575 108.800 -0.737 0.000 2.418 208 G HA2 -0.034 3.926 3.960 0.000 0.000 0.217 208 G HA3 -0.034 3.926 3.960 0.000 0.000 0.217 208 G C 1.579 176.109 174.900 -0.617 0.000 1.158 208 G CA 0.898 45.152 45.100 -1.410 0.000 0.771 208 G HN 0.583 nan 8.290 nan 0.000 0.545 209 A N 0.850 123.416 122.820 -0.425 0.000 1.877 209 A HA 0.019 4.339 4.320 0.000 0.000 0.216 209 A C 2.407 179.754 177.584 -0.394 0.000 1.186 209 A CA 1.376 53.192 52.037 -0.368 0.000 0.620 209 A CB -0.410 18.432 19.000 -0.263 0.000 0.822 209 A HN 0.371 nan 8.150 nan 0.000 0.443 210 I N -0.390 119.971 120.570 -0.348 0.000 2.286 210 I HA -0.257 3.913 4.170 0.000 0.000 0.248 210 I C 2.257 178.068 176.117 -0.510 0.000 1.115 210 I CA 1.845 62.884 61.300 -0.436 0.000 1.392 210 I CB -0.384 37.411 38.000 -0.343 0.000 1.065 210 I HN 0.363 nan 8.210 nan 0.000 0.418 211 D N 0.752 120.982 120.400 -0.283 0.000 2.117 211 D HA -0.195 4.446 4.640 0.000 0.000 0.197 211 D C 2.156 178.374 176.300 -0.137 0.000 0.987 211 D CA 0.936 54.911 54.000 -0.042 0.000 0.829 211 D CB -0.020 40.944 40.800 0.273 0.000 0.961 211 D HN 0.134 nan 8.370 nan 0.000 0.460 212 L N 0.541 121.435 121.223 -0.549 0.000 1.989 212 L HA -0.150 4.190 4.340 0.000 0.000 0.211 212 L C 2.173 178.751 176.870 -0.487 0.000 1.071 212 L CA 1.513 55.787 54.840 -0.943 0.000 0.749 212 L CB -1.038 40.172 42.059 -1.416 0.000 0.890 212 L HN 0.227 nan 8.230 nan 0.000 0.431 213 L N -0.596 120.365 121.223 -0.436 0.000 2.042 213 L HA -0.298 4.042 4.340 0.000 0.000 0.210 213 L C 2.578 179.344 176.870 -0.174 0.000 1.076 213 L CA 1.714 56.351 54.840 -0.338 0.000 0.749 213 L CB -0.826 41.029 42.059 -0.339 0.000 0.893 213 L HN 0.419 nan 8.230 nan 0.000 0.432 214 H N -0.235 118.737 119.070 -0.162 0.000 2.353 214 H HA -0.155 4.401 4.556 0.000 0.000 0.300 214 H C 2.280 177.561 175.328 -0.079 0.000 1.090 214 H CA 1.115 57.106 56.048 -0.094 0.000 1.327 214 H CB 0.132 29.870 29.762 -0.040 0.000 1.383 214 H HN 0.258 nan 8.280 nan 0.000 0.508 215 K N 0.319 120.753 120.400 0.057 0.000 2.148 215 K HA -0.081 4.239 4.320 0.000 0.000 0.204 215 K C 2.055 178.641 176.600 -0.023 0.000 1.050 215 K CA 0.944 57.256 56.287 0.041 0.000 0.942 215 K CB 0.156 32.712 32.500 0.094 0.000 0.724 215 K HN 0.076 nan 8.250 nan 0.000 0.446 216 V N -0.192 119.649 119.914 -0.122 0.000 2.809 216 V HA -0.040 4.080 4.120 0.000 0.000 0.256 216 V C 1.420 177.411 176.094 -0.171 0.000 1.080 216 V CA 1.581 63.767 62.300 -0.189 0.000 1.102 216 V CB -0.024 31.581 31.823 -0.364 0.000 0.705 216 V HN 0.674 nan 8.190 nan 0.000 0.475 217 G N -0.215 108.514 108.800 -0.118 0.000 2.168 217 G HA2 -0.162 3.798 3.960 0.000 0.000 0.197 217 G HA3 -0.162 3.798 3.960 0.000 0.000 0.197 217 G C -0.004 174.872 174.900 -0.040 0.000 0.997 217 G CA -0.323 44.764 45.100 -0.022 0.000 0.658 217 G HN 0.278 nan 8.290 nan 0.000 0.513 218 I N 2.168 122.636 120.570 -0.169 0.000 2.587 218 I HA 0.206 4.376 4.170 0.000 0.000 0.284 218 I C -1.716 174.396 176.117 -0.008 0.000 1.134 218 I CA -2.311 58.909 61.300 -0.133 0.000 1.410 218 I CB -0.058 37.796 38.000 -0.244 0.000 1.392 218 I HN -0.079 nan 8.210 nan 0.000 0.545 219 P HA 0.041 nan 4.420 nan 0.000 0.268 219 P C 0.573 177.895 177.300 0.037 0.000 1.205 219 P CA -0.007 63.100 63.100 0.011 0.000 0.771 219 P CB 0.747 32.451 31.700 0.007 0.000 0.858 220 D N 2.858 123.282 120.400 0.041 0.000 2.190 220 D HA -0.192 4.448 4.640 0.000 0.000 0.200 220 D C 1.775 178.103 176.300 0.047 0.000 0.992 220 D CA 1.699 55.760 54.000 0.102 0.000 0.854 220 D CB -0.235 40.595 40.800 0.049 0.000 0.936 220 D HN 0.364 nan 8.370 nan 0.000 0.462 221 A N -0.290 122.540 122.820 0.016 0.000 2.121 221 A HA -0.097 4.223 4.320 0.000 0.000 0.218 221 A C 1.827 179.408 177.584 -0.004 0.000 1.154 221 A CA 0.847 52.888 52.037 0.007 0.000 0.679 221 A CB -0.357 18.644 19.000 0.002 0.000 0.795 221 A HN 0.296 nan 8.150 nan 0.000 0.458 222 N N -0.621 118.071 118.700 -0.015 0.000 2.336 222 N HA 0.170 4.910 4.740 0.000 0.000 0.189 222 N C -0.505 174.967 175.510 -0.063 0.000 1.113 222 N CA 0.170 53.194 53.050 -0.044 0.000 0.858 222 N CB 0.329 38.779 38.487 -0.062 0.000 0.970 222 N HN 0.418 nan 8.380 nan 0.000 0.471 223 I N 1.841 122.387 120.570 -0.040 0.000 2.339 223 I HA 0.183 4.353 4.170 0.000 0.000 0.290 223 I C -0.721 175.378 176.117 -0.030 0.000 0.994 223 I CA -0.764 60.503 61.300 -0.056 0.000 1.191 223 I CB 1.743 39.708 38.000 -0.059 0.000 1.343 223 I HN -0.167 nan 8.210 nan 0.000 0.458 224 L N 7.950 129.141 121.223 -0.054 0.000 2.255 224 L HA 0.332 4.672 4.340 0.000 0.000 0.289 224 L C -0.309 176.575 176.870 0.023 0.000 1.046 224 L CA -0.169 54.661 54.840 -0.017 0.000 0.816 224 L CB 0.260 42.250 42.059 -0.114 0.000 1.197 224 L HN 0.422 nan 8.230 nan 0.000 0.427 225 K N 5.354 125.827 120.400 0.122 0.000 2.300 225 K HA 0.237 4.557 4.320 0.000 0.000 0.264 225 K C -1.331 175.426 176.600 0.262 0.000 1.083 225 K CA -0.351 56.011 56.287 0.125 0.000 0.958 225 K CB 0.491 33.030 32.500 0.065 0.000 1.318 225 K HN 0.402 nan 8.250 nan 0.000 0.448 226 W N 1.879 123.125 121.300 -0.091 0.000 2.496 226 W HA 0.333 4.993 4.660 0.000 0.000 0.327 226 W C 0.502 176.960 176.519 -0.103 0.000 1.086 226 W CA -0.442 56.824 57.345 -0.132 0.000 1.222 226 W CB 0.985 30.314 29.460 -0.218 0.000 1.304 226 W HN 0.527 nan 8.180 nan 0.000 0.547 227 D N 0.593 121.005 120.400 0.020 0.000 3.225 227 D HA 0.213 4.854 4.640 0.000 0.000 0.294 227 D C 1.447 177.705 176.300 -0.069 0.000 1.306 227 D CA -0.470 53.534 54.000 0.006 0.000 1.019 227 D CB 1.150 41.956 40.800 0.011 0.000 1.344 227 D HN 0.028 nan 8.370 nan 0.000 0.615 228 I N 1.246 121.795 120.570 -0.035 0.000 2.264 228 I HA -0.215 3.955 4.170 0.000 0.000 0.248 228 I C 2.395 178.445 176.117 -0.113 0.000 1.111 228 I CA 1.325 62.603 61.300 -0.038 0.000 1.382 228 I CB -1.003 36.998 38.000 0.002 0.000 1.060 228 I HN 0.485 nan 8.210 nan 0.000 0.418 229 K N 1.100 121.413 120.400 -0.145 0.000 2.089 229 K HA -0.263 4.057 4.320 0.000 0.000 0.210 229 K C 1.879 178.283 176.600 -0.327 0.000 1.048 229 K CA 2.173 58.342 56.287 -0.196 0.000 0.926 229 K CB 0.129 32.516 32.500 -0.189 0.000 0.714 229 K HN 0.273 nan 8.250 nan 0.000 0.448 230 E N -0.731 119.154 120.200 -0.526 0.000 2.075 230 E HA -0.068 4.283 4.350 0.000 0.000 0.190 230 E C 1.965 178.109 176.600 -0.761 0.000 0.969 230 E CA 1.674 57.499 56.400 -0.957 0.000 0.815 230 E CB -0.131 28.360 29.700 -2.014 0.000 0.776 230 E HN 0.544 nan 8.360 nan 0.000 0.457 231 T N -1.051 113.217 114.554 -0.476 0.000 2.995 231 T HA -0.121 4.229 4.350 0.000 0.000 0.269 231 T C 1.936 176.699 174.700 0.105 0.000 1.091 231 T CA 1.091 63.073 62.100 -0.196 0.000 1.128 231 T CB -0.429 68.426 68.868 -0.021 0.000 0.891 231 T HN 0.144 nan 8.240 nan 0.000 0.492 232 S N 2.526 118.227 115.700 0.001 0.000 2.507 232 S HA -0.137 4.333 4.470 0.000 0.000 0.235 232 S C 2.122 176.754 174.600 0.054 0.000 0.988 232 S CA 0.526 58.753 58.200 0.046 0.000 0.944 232 S CB -0.737 62.461 63.200 -0.003 0.000 0.762 232 S HN 0.841 nan 8.310 nan 0.000 0.526 233 R N 1.760 122.282 120.500 0.036 0.000 2.193 233 R HA 0.215 4.555 4.340 0.000 0.000 0.229 233 R C 1.096 177.494 176.300 0.162 0.000 1.110 233 R CA 0.677 56.819 56.100 0.071 0.000 0.988 233 R CB -1.263 29.056 30.300 0.033 0.000 0.871 233 R HN 0.577 nan 8.270 nan 0.000 0.458 234 G N -0.189 108.780 108.800 0.282 0.000 2.879 234 G HA2 0.016 3.976 3.960 0.000 0.000 0.686 234 G HA3 0.016 3.976 3.960 0.000 0.000 0.686 234 G C -0.081 174.896 174.900 0.128 0.000 1.115 234 G CA -0.586 44.644 45.100 0.217 0.000 0.770 234 G HN 0.551 nan 8.290 nan 0.000 0.601 235 G N 2.023 110.697 108.800 -0.211 0.000 2.543 235 G HA2 0.866 4.826 3.960 0.000 0.000 0.290 235 G HA3 0.866 4.826 3.960 0.000 0.000 0.290 235 G C -1.736 172.992 174.900 -0.288 0.000 1.310 235 G CA -0.490 44.176 45.100 -0.723 0.000 1.025 235 G HN 0.777 nan 8.290 nan 0.000 0.502 236 P HA 0.329 nan 4.420 nan 0.000 0.277 236 P C -1.194 175.907 177.300 -0.331 0.000 1.240 236 P CA -0.241 62.626 63.100 -0.388 0.000 0.798 236 P CB 0.830 32.433 31.700 -0.161 0.000 0.979 237 F N 0.621 120.581 119.950 0.017 0.000 2.404 237 F HA 0.189 4.716 4.527 0.000 0.000 0.354 237 F C 1.457 177.202 175.800 -0.093 0.000 1.122 237 F CA -0.625 57.370 58.000 -0.008 0.000 1.080 237 F CB 0.782 39.740 39.000 -0.069 0.000 1.131 237 F HN 0.167 nan 8.300 nan 0.000 0.471 238 D N 1.929 122.405 120.400 0.127 0.000 2.182 238 D HA -0.156 4.484 4.640 0.000 0.000 0.201 238 D C 1.697 177.973 176.300 -0.040 0.000 0.986 238 D CA 1.372 55.392 54.000 0.034 0.000 0.847 238 D CB -0.016 40.815 40.800 0.051 0.000 0.942 238 D HN 0.610 nan 8.370 nan 0.000 0.467 239 E N 0.119 120.264 120.200 -0.091 0.000 2.267 239 E HA -0.103 4.247 4.350 0.000 0.000 0.197 239 E C 2.090 178.487 176.600 -0.339 0.000 0.998 239 E CA 0.298 56.543 56.400 -0.258 0.000 0.830 239 E CB -0.089 29.305 29.700 -0.511 0.000 0.751 239 E HN 0.393 nan 8.360 nan 0.000 0.491 240 I N 0.830 121.192 120.570 -0.347 0.000 2.110 240 I HA -0.158 4.012 4.170 0.000 0.000 0.236 240 I C -0.788 175.218 176.117 -0.185 0.000 1.068 240 I CA 0.888 61.941 61.300 -0.412 0.000 1.333 240 I CB -1.122 36.562 38.000 -0.527 0.000 1.054 240 I HN 0.096 nan 8.210 nan 0.000 0.402 241 P HA -0.168 nan 4.420 nan 0.000 0.222 241 P C 1.339 178.621 177.300 -0.029 0.000 1.147 241 P CA 1.306 64.384 63.100 -0.037 0.000 0.790 241 P CB -0.120 31.570 31.700 -0.017 0.000 0.780 242 Q N -0.630 119.137 119.800 -0.056 0.000 2.311 242 Q HA 0.118 4.458 4.340 0.000 0.000 0.203 242 Q C 1.081 177.054 176.000 -0.044 0.000 0.954 242 Q CA 0.242 56.021 55.803 -0.040 0.000 0.885 242 Q CB -0.327 28.384 28.738 -0.044 0.000 0.963 242 Q HN 0.165 nan 8.270 nan 0.000 0.471 243 A N 0.895 123.669 122.820 -0.076 0.000 2.332 243 A HA 0.065 4.385 4.320 0.000 0.000 0.258 243 A C 0.710 178.289 177.584 -0.008 0.000 1.087 243 A CA -0.248 51.748 52.037 -0.068 0.000 0.802 243 A CB 0.380 19.318 19.000 -0.104 0.000 1.042 243 A HN 0.096 nan 8.150 nan 0.000 0.489 244 D N -0.094 120.296 120.400 -0.018 0.000 2.149 244 D HA 0.058 4.698 4.640 0.000 0.000 0.201 244 D C 0.109 176.447 176.300 0.063 0.000 0.972 244 D CA 1.546 55.574 54.000 0.047 0.000 0.835 244 D CB 0.136 40.883 40.800 -0.088 0.000 0.966 244 D HN 0.502 nan 8.370 nan 0.000 0.476 245 I N 0.039 120.595 120.570 -0.023 0.000 2.619 245 I HA 0.220 4.390 4.170 0.000 0.000 0.292 245 I C -1.278 174.881 176.117 0.070 0.000 1.100 245 I CA -0.990 60.316 61.300 0.010 0.000 1.043 245 I CB 2.760 40.701 38.000 -0.099 0.000 1.239 245 I HN -0.269 nan 8.210 nan 0.000 0.420 246 F N 7.708 127.616 119.950 -0.070 0.000 2.493 246 F HA 0.684 5.212 4.527 0.000 0.000 0.329 246 F C -1.269 174.496 175.800 -0.060 0.000 1.126 246 F CA -1.246 56.705 58.000 -0.082 0.000 0.937 246 F CB 1.072 40.041 39.000 -0.052 0.000 1.146 246 F HN 0.184 nan 8.300 nan 0.000 0.442 247 I N 5.575 125.910 120.570 -0.391 0.000 2.389 247 I HA 0.267 4.437 4.170 0.000 0.000 0.288 247 I C -0.815 174.940 176.117 -0.604 0.000 0.999 247 I CA -0.753 60.260 61.300 -0.478 0.000 1.129 247 I CB 1.648 39.505 38.000 -0.238 0.000 1.288 247 I HN 0.533 nan 8.210 nan 0.000 0.444 248 N N 4.686 122.991 118.700 -0.659 0.000 2.419 248 N HA 0.318 5.058 4.740 0.000 0.000 0.277 248 N C -0.162 175.311 175.510 -0.062 0.000 1.006 248 N CA -0.402 52.478 53.050 -0.283 0.000 0.923 248 N CB 1.416 39.815 38.487 -0.147 0.000 1.140 248 N HN 0.624 nan 8.380 nan 0.000 0.488 249 c N 3.061 121.688 118.600 0.044 0.000 3.228 249 c HA 0.433 5.004 4.570 0.000 0.000 0.290 249 c C 0.453 174.633 174.090 0.151 0.000 1.301 249 c CA -0.431 55.941 56.329 0.072 0.000 1.703 249 c CB -1.037 41.500 42.510 0.045 0.000 2.141 249 c HN 0.650 nan 8.230 nan 0.000 0.656 250 I N 1.026 121.730 120.570 0.223 0.000 2.315 250 I HA 0.200 4.370 4.170 0.000 0.000 0.291 250 I C -0.428 175.855 176.117 0.276 0.000 1.006 250 I CA -0.423 61.036 61.300 0.265 0.000 1.265 250 I CB 0.559 38.750 38.000 0.320 0.000 1.387 250 I HN 0.178 nan 8.210 nan 0.000 0.475 251 Y N 8.060 128.436 120.300 0.127 0.000 2.404 251 Y HA 0.530 5.080 4.550 0.000 0.000 0.344 251 Y C -1.019 174.930 175.900 0.082 0.000 0.995 251 Y CA -0.315 57.840 58.100 0.092 0.000 1.201 251 Y CB 0.488 38.993 38.460 0.076 0.000 1.151 251 Y HN 0.377 nan 8.280 nan 0.000 0.517 252 L N 5.955 126.841 121.223 -0.561 0.000 2.409 252 L HA 0.358 4.698 4.340 0.000 0.000 0.272 252 L C 0.071 176.594 176.870 -0.580 0.000 0.980 252 L CA -0.481 54.090 54.840 -0.449 0.000 0.826 252 L CB 2.126 44.040 42.059 -0.242 0.000 1.268 252 L HN 0.751 nan 8.230 nan 0.000 0.407 253 S N 0.602 116.044 115.700 -0.429 0.000 2.900 253 S HA 0.182 4.652 4.470 0.000 0.000 0.253 253 S C -0.091 174.458 174.600 -0.086 0.000 1.029 253 S CA -0.652 57.402 58.200 -0.244 0.000 1.096 253 S CB 0.128 63.211 63.200 -0.194 0.000 1.067 253 S HN 0.639 nan 8.310 nan 0.000 0.610 254 K N 0.629 120.933 120.400 -0.161 0.000 2.166 254 K HA 0.692 5.012 4.320 0.000 0.000 0.245 254 K C -3.264 173.084 176.600 -0.420 0.000 0.967 254 K CA -2.357 53.779 56.287 -0.251 0.000 0.863 254 K CB -0.043 32.367 32.500 -0.150 0.000 1.107 254 K HN -0.143 nan 8.250 nan 0.000 0.436 255 P HA 0.052 nan 4.420 nan 0.000 0.263 255 P C -1.020 176.151 177.300 -0.215 0.000 1.195 255 P CA 0.142 62.948 63.100 -0.491 0.000 0.762 255 P CB 0.241 31.713 31.700 -0.380 0.000 0.799 256 I N 2.126 122.613 120.570 -0.137 0.000 2.897 256 I HA 0.470 4.640 4.170 0.000 0.000 0.299 256 I C -1.262 174.821 176.117 -0.056 0.000 1.527 256 I CA -1.338 59.917 61.300 -0.074 0.000 0.979 256 I CB 1.717 39.684 38.000 -0.054 0.000 1.360 256 I HN 0.329 nan 8.210 nan 0.000 0.495 257 A N 7.067 129.869 122.820 -0.031 0.000 2.524 257 A HA 0.523 4.843 4.320 0.000 0.000 0.250 257 A C -2.324 175.226 177.584 -0.056 0.000 1.078 257 A CA -0.586 51.427 52.037 -0.040 0.000 0.761 257 A CB -1.053 17.926 19.000 -0.034 0.000 1.012 257 A HN 0.474 nan 8.150 nan 0.000 0.500 258 P HA 0.029 nan 4.420 nan 0.000 0.269 258 P C 0.408 177.683 177.300 -0.043 0.000 1.215 258 P CA -0.186 62.861 63.100 -0.087 0.000 0.780 258 P CB 0.298 31.962 31.700 -0.062 0.000 0.898 259 F N -0.448 119.421 119.950 -0.135 0.000 2.171 259 F HA -0.011 4.516 4.527 0.000 0.000 0.300 259 F C 1.873 177.516 175.800 -0.262 0.000 1.090 259 F CA 1.249 59.114 58.000 -0.226 0.000 1.293 259 F CB -0.789 38.310 39.000 0.165 0.000 1.013 259 F HN 0.301 nan 8.300 nan 0.000 0.486 260 T N -1.179 113.428 114.554 0.088 0.000 2.711 260 T HA 0.526 4.876 4.350 0.000 0.000 0.302 260 T C -1.670 173.046 174.700 0.027 0.000 1.373 260 T CA -0.611 61.500 62.100 0.017 0.000 1.000 260 T CB 1.410 70.297 68.868 0.032 0.000 1.483 260 T HN 0.236 nan 8.240 nan 0.000 0.499 261 N N 0.135 118.846 118.700 0.018 0.000 3.179 261 N HA 0.318 5.058 4.740 0.000 0.000 0.250 261 N C 0.566 176.089 175.510 0.023 0.000 1.507 261 N CA -0.759 52.302 53.050 0.018 0.000 0.883 261 N CB -0.023 38.462 38.487 -0.004 0.000 1.435 261 N HN 0.387 nan 8.380 nan 0.000 0.532 262 M N -0.482 119.131 119.600 0.021 0.000 2.159 262 M HA -0.038 4.442 4.480 0.000 0.000 0.263 262 M C 1.592 177.902 176.300 0.017 0.000 1.063 262 M CA 1.645 56.960 55.300 0.024 0.000 1.110 262 M CB -1.326 31.286 32.600 0.021 0.000 1.374 262 M HN 0.884 nan 8.290 nan 0.000 0.411 263 E N 1.015 121.220 120.200 0.009 0.000 2.070 263 E HA -0.185 4.165 4.350 0.000 0.000 0.197 263 E C 1.873 178.477 176.600 0.006 0.000 1.004 263 E CA 1.599 58.002 56.400 0.006 0.000 0.805 263 E CB 0.050 29.750 29.700 0.000 0.000 0.744 263 E HN 0.181 nan 8.360 nan 0.000 0.451 264 K N -0.168 120.235 120.400 0.004 0.000 2.217 264 K HA 0.011 4.331 4.320 0.000 0.000 0.202 264 K C 2.186 178.792 176.600 0.010 0.000 1.051 264 K CA 0.740 57.028 56.287 0.003 0.000 0.952 264 K CB -0.164 32.331 32.500 -0.008 0.000 0.736 264 K HN 0.297 nan 8.250 nan 0.000 0.453 265 L N 0.949 122.183 121.223 0.018 0.000 2.270 265 L HA -0.018 4.323 4.340 0.000 0.000 0.210 265 L C 0.382 177.267 176.870 0.026 0.000 1.104 265 L CA 0.215 55.072 54.840 0.027 0.000 0.804 265 L CB -0.271 41.813 42.059 0.043 0.000 0.937 265 L HN -0.010 nan 8.230 nan 0.000 0.450 266 N N 2.430 121.142 118.700 0.022 0.000 2.971 266 N HA 0.028 4.768 4.740 0.000 0.000 0.294 266 N C -0.652 174.867 175.510 0.016 0.000 1.210 266 N CA 0.359 53.421 53.050 0.019 0.000 1.157 266 N CB -0.522 37.975 38.487 0.017 0.000 1.450 266 N HN 0.212 nan 8.380 nan 0.000 0.527 267 N N 0.843 119.553 118.700 0.018 0.000 2.425 267 N HA 0.213 4.953 4.740 0.000 0.000 0.289 267 N C -2.286 173.234 175.510 0.017 0.000 1.074 267 N CA -1.429 51.630 53.050 0.015 0.000 0.905 267 N CB 2.455 40.951 38.487 0.014 0.000 1.586 267 N HN -0.035 nan 8.380 nan 0.000 0.490 268 P HA -0.027 nan 4.420 nan 0.000 0.225 268 P C 0.145 177.455 177.300 0.017 0.000 1.148 268 P CA 1.160 64.269 63.100 0.016 0.000 0.779 268 P CB 0.364 32.072 31.700 0.012 0.000 0.780 269 N N -0.795 117.915 118.700 0.016 0.000 2.398 269 N HA -0.006 4.735 4.740 0.000 0.000 0.188 269 N C 0.945 176.467 175.510 0.020 0.000 1.122 269 N CA -0.270 52.791 53.050 0.017 0.000 0.866 269 N CB -0.265 38.230 38.487 0.014 0.000 0.970 269 N HN 0.092 nan 8.380 nan 0.000 0.462 270 R N 1.570 122.083 120.500 0.022 0.000 2.522 270 R HA 0.053 4.393 4.340 0.000 0.000 0.284 270 R C 0.507 176.830 176.300 0.038 0.000 1.032 270 R CA 0.318 56.434 56.100 0.026 0.000 1.049 270 R CB 0.477 30.795 30.300 0.029 0.000 0.956 270 R HN 0.183 nan 8.270 nan 0.000 0.422 271 R N 3.049 123.574 120.500 0.042 0.000 2.254 271 R HA 0.061 4.401 4.340 0.000 0.000 0.193 271 R C 0.270 176.626 176.300 0.094 0.000 0.929 271 R CA -0.308 55.831 56.100 0.066 0.000 1.038 271 R CB -0.021 30.314 30.300 0.059 0.000 1.009 271 R HN 0.399 nan 8.270 nan 0.000 0.512 272 L N 2.263 123.530 121.223 0.074 0.000 2.601 272 L HA -0.081 4.259 4.340 0.000 0.000 0.277 272 L C 0.813 177.757 176.870 0.125 0.000 1.219 272 L CA 0.701 55.599 54.840 0.098 0.000 0.915 272 L CB 0.549 42.653 42.059 0.075 0.000 1.160 272 L HN -0.016 nan 8.230 nan 0.000 0.494 273 R N 2.187 122.793 120.500 0.176 0.000 2.257 273 R HA 0.324 4.664 4.340 0.000 0.000 0.195 273 R C -0.156 176.237 176.300 0.155 0.000 0.921 273 R CA 0.318 56.525 56.100 0.178 0.000 1.069 273 R CB 0.024 30.478 30.300 0.256 0.000 1.115 273 R HN 0.654 nan 8.270 nan 0.000 0.571 274 T N 0.873 115.525 114.554 0.163 0.000 2.991 274 T HA 0.445 4.795 4.350 0.000 0.000 0.303 274 T C -1.030 173.724 174.700 0.090 0.000 1.015 274 T CA -0.446 61.723 62.100 0.116 0.000 1.007 274 T CB 2.937 71.888 68.868 0.138 0.000 1.034 274 T HN -0.285 nan 8.240 nan 0.000 0.446 275 V N 3.455 123.397 119.914 0.047 0.000 2.409 275 V HA 0.510 4.631 4.120 0.000 0.000 0.291 275 V C -0.344 175.676 176.094 -0.123 0.000 1.020 275 V CA -0.732 61.570 62.300 0.004 0.000 0.848 275 V CB 1.842 33.721 31.823 0.094 0.000 0.990 275 V HN 0.747 nan 8.190 nan 0.000 0.430 276 V N 3.680 123.467 119.914 -0.213 0.000 2.313 276 V HA 0.329 4.449 4.120 0.000 0.000 0.278 276 V C -0.240 175.692 176.094 -0.270 0.000 1.017 276 V CA -0.458 61.712 62.300 -0.216 0.000 0.823 276 V CB 1.520 33.233 31.823 -0.182 0.000 1.010 276 V HN 0.875 nan 8.190 nan 0.000 0.443 277 D N 4.269 124.533 120.400 -0.227 0.000 2.468 277 D HA 0.219 4.859 4.640 0.000 0.000 0.218 277 D C 0.943 177.190 176.300 -0.088 0.000 1.155 277 D CA -0.080 53.831 54.000 -0.148 0.000 0.924 277 D CB 1.560 42.326 40.800 -0.057 0.000 1.029 277 D HN 0.247 nan 8.370 nan 0.000 0.515 278 V N 2.610 122.475 119.914 -0.081 0.000 2.626 278 V HA -0.181 3.939 4.120 0.000 0.000 0.252 278 V C 2.211 178.317 176.094 0.019 0.000 1.067 278 V CA 1.911 64.186 62.300 -0.041 0.000 1.081 278 V CB -0.575 31.224 31.823 -0.040 0.000 0.686 278 V HN 0.653 nan 8.190 nan 0.000 0.468 279 S N 0.479 116.223 115.700 0.074 0.000 2.701 279 S HA 0.312 4.783 4.470 0.000 0.000 0.220 279 S C 0.992 175.709 174.600 0.194 0.000 0.954 279 S CA 0.204 58.501 58.200 0.162 0.000 0.936 279 S CB -0.531 62.828 63.200 0.267 0.000 0.777 279 S HN 0.541 nan 8.310 nan 0.000 0.518 280 A N 1.863 124.761 122.820 0.129 0.000 2.566 280 A HA 0.310 4.630 4.320 0.000 0.000 0.245 280 A C 0.231 177.901 177.584 0.143 0.000 1.056 280 A CA 0.171 52.312 52.037 0.174 0.000 0.757 280 A CB -0.058 19.002 19.000 0.100 0.000 0.979 280 A HN 0.527 nan 8.150 nan 0.000 0.508 281 D N 2.085 122.596 120.400 0.185 0.000 2.763 281 D HA 0.199 4.839 4.640 0.000 0.000 0.235 281 D C 0.768 177.136 176.300 0.114 0.000 1.334 281 D CA -0.137 53.941 54.000 0.129 0.000 0.950 281 D CB 1.761 42.659 40.800 0.164 0.000 1.433 281 D HN 0.376 nan 8.370 nan 0.000 0.580 282 T N 1.446 116.044 114.554 0.074 0.000 2.962 282 T HA -0.120 4.230 4.350 0.000 0.000 0.270 282 T C 1.749 176.468 174.700 0.031 0.000 1.088 282 T CA 2.332 64.462 62.100 0.051 0.000 1.127 282 T CB 0.074 68.966 68.868 0.039 0.000 0.883 282 T HN 0.577 nan 8.240 nan 0.000 0.493 283 T N -0.680 113.900 114.554 0.043 0.000 3.088 283 T HA 0.068 4.418 4.350 0.000 0.000 0.259 283 T C 0.992 175.728 174.700 0.059 0.000 1.122 283 T CA -0.104 62.021 62.100 0.042 0.000 1.095 283 T CB -0.473 68.421 68.868 0.043 0.000 0.930 283 T HN 0.206 nan 8.240 nan 0.000 0.508 284 N N 3.759 122.516 118.700 0.095 0.000 2.417 284 N HA 0.053 4.793 4.740 0.000 0.000 0.272 284 N C -1.133 174.373 175.510 -0.007 0.000 1.304 284 N CA -1.564 51.547 53.050 0.102 0.000 0.906 284 N CB 1.286 39.855 38.487 0.136 0.000 1.135 284 N HN 0.215 nan 8.380 nan 0.000 0.483 285 P HA -0.054 nan 4.420 nan 0.000 0.225 285 P C -0.531 176.528 177.300 -0.401 0.000 1.156 285 P CA 1.225 64.217 63.100 -0.181 0.000 0.787 285 P CB 0.282 31.906 31.700 -0.128 0.000 0.802 286 H N -0.084 118.938 119.070 -0.080 0.000 2.569 286 H HA 0.199 4.755 4.556 0.000 0.000 0.247 286 H C -0.202 175.029 175.328 -0.162 0.000 1.346 286 H CA -0.850 55.130 56.048 -0.113 0.000 1.502 286 H CB 0.154 29.851 29.762 -0.108 0.000 1.512 286 H HN 0.006 nan 8.280 nan 0.000 0.502 287 N N 3.993 122.635 118.700 -0.098 0.000 2.438 287 N HA 0.013 4.753 4.740 0.000 0.000 0.267 287 N C -1.458 173.951 175.510 -0.167 0.000 1.222 287 N CA -1.603 51.358 53.050 -0.147 0.000 0.930 287 N CB 1.156 39.513 38.487 -0.218 0.000 1.083 287 N HN 0.239 nan 8.380 nan 0.000 0.476 288 P HA 0.063 nan 4.420 nan 0.000 0.245 288 P C -0.153 176.991 177.300 -0.260 0.000 1.212 288 P CA 0.800 63.656 63.100 -0.407 0.000 0.774 288 P CB 0.211 31.365 31.700 -0.909 0.000 0.999 289 I N 2.412 122.937 120.570 -0.075 0.000 2.833 289 I HA 0.217 4.388 4.170 0.000 0.000 0.286 289 I C -2.268 173.875 176.117 0.044 0.000 1.287 289 I CA -2.167 59.205 61.300 0.119 0.000 1.046 289 I CB 1.656 39.858 38.000 0.337 0.000 1.612 289 I HN -0.248 nan 8.210 nan 0.000 0.585 290 P HA 0.162 nan 4.420 nan 0.000 0.225 290 P C 0.559 177.837 177.300 -0.035 0.000 1.813 290 P CA 0.307 63.347 63.100 -0.099 0.000 1.013 290 P CB -0.289 31.360 31.700 -0.084 0.000 1.961 291 I N -1.233 119.354 120.570 0.029 0.000 4.310 291 I HA 0.366 4.536 4.170 0.000 0.000 0.328 291 I C -0.798 175.440 176.117 0.201 0.000 1.406 291 I CA -0.899 60.472 61.300 0.117 0.000 1.174 291 I CB 0.249 38.350 38.000 0.167 0.000 1.279 291 I HN -0.082 nan 8.210 nan 0.000 0.471 292 Y N -1.237 119.074 120.300 0.019 0.000 2.592 292 Y HA 0.662 5.212 4.550 0.000 0.000 0.334 292 Y C 0.281 176.185 175.900 0.006 0.000 1.136 292 Y CA -0.222 57.886 58.100 0.014 0.000 1.042 292 Y CB 1.039 39.509 38.460 0.016 0.000 1.325 292 Y HN 0.027 nan 8.280 nan 0.000 0.457 293 T N -1.745 112.857 114.554 0.081 0.000 2.958 293 T HA 0.286 4.636 4.350 0.000 0.000 0.256 293 T C -0.163 174.605 174.700 0.114 0.000 0.983 293 T CA 0.162 62.259 62.100 -0.006 0.000 0.924 293 T CB 0.016 68.872 68.868 -0.021 0.000 1.136 293 T HN 0.419 nan 8.240 nan 0.000 0.506 294 V N 2.583 122.620 119.914 0.205 0.000 2.546 294 V HA 0.697 4.817 4.120 0.000 0.000 0.284 294 V C 0.577 176.784 176.094 0.189 0.000 1.050 294 V CA -0.892 61.498 62.300 0.150 0.000 0.981 294 V CB 0.873 32.751 31.823 0.092 0.000 0.990 294 V HN 0.637 nan 8.190 nan 0.000 0.474 295 A N 4.124 127.014 122.820 0.116 0.000 2.343 295 A HA 0.566 4.886 4.320 0.000 0.000 0.305 295 A C 0.701 178.300 177.584 0.025 0.000 1.308 295 A CA -0.214 51.868 52.037 0.076 0.000 0.949 295 A CB -0.096 18.944 19.000 0.067 0.000 1.148 295 A HN 0.980 nan 8.150 nan 0.000 0.545 296 T N -0.013 114.528 114.554 -0.021 0.000 2.766 296 T HA 0.569 4.919 4.350 0.000 0.000 0.295 296 T C 0.386 175.079 174.700 -0.011 0.000 1.024 296 T CA 0.204 62.291 62.100 -0.023 0.000 1.018 296 T CB 0.868 69.703 68.868 -0.056 0.000 1.002 296 T HN 1.674 nan 8.240 nan 0.000 0.532 297 V N -1.805 118.125 119.914 0.026 0.000 3.181 297 V HA 0.531 4.651 4.120 0.000 0.000 0.308 297 V C 0.640 176.847 176.094 0.188 0.000 1.214 297 V CA -1.137 61.210 62.300 0.079 0.000 1.053 297 V CB 1.014 32.877 31.823 0.067 0.000 1.069 297 V HN 0.698 nan 8.190 nan 0.000 0.441 298 F N 0.859 120.863 119.950 0.091 0.000 2.161 298 F HA -0.058 4.469 4.527 0.000 0.000 0.300 298 F C 2.169 177.966 175.800 -0.005 0.000 1.089 298 F CA 2.044 60.063 58.000 0.032 0.000 1.282 298 F CB -1.162 37.874 39.000 0.059 0.000 1.010 298 F HN 0.626 nan 8.300 nan 0.000 0.485 299 N N -0.013 118.798 118.700 0.185 0.000 2.459 299 N HA -0.107 4.633 4.740 0.000 0.000 0.181 299 N C 0.567 176.097 175.510 0.034 0.000 1.046 299 N CA 0.815 53.913 53.050 0.080 0.000 0.904 299 N CB -0.049 38.469 38.487 0.051 0.000 0.964 299 N HN 0.244 nan 8.380 nan 0.000 0.444 300 K N -0.076 120.347 120.400 0.038 0.000 3.098 300 K HA 0.168 4.488 4.320 0.000 0.000 0.204 300 K C -2.367 174.230 176.600 -0.005 0.000 1.210 300 K CA -0.897 55.389 56.287 -0.002 0.000 0.899 300 K CB 1.298 33.796 32.500 -0.003 0.000 1.176 300 K HN -0.165 nan 8.250 nan 0.000 0.585 301 P HA -0.057 nan 4.420 nan 0.000 0.231 301 P C 0.235 177.500 177.300 -0.058 0.000 1.168 301 P CA 0.727 63.819 63.100 -0.014 0.000 0.779 301 P CB 0.214 31.899 31.700 -0.026 0.000 0.844 302 T N -3.032 111.477 114.554 -0.076 0.000 2.908 302 T HA 0.600 4.950 4.350 0.000 0.000 0.290 302 T C -0.809 173.857 174.700 -0.057 0.000 1.034 302 T CA -0.957 61.095 62.100 -0.079 0.000 1.010 302 T CB 2.122 70.936 68.868 -0.089 0.000 1.068 302 T HN -0.147 nan 8.240 nan 0.000 0.481 303 V N 2.978 122.863 119.914 -0.049 0.000 2.735 303 V HA 0.663 4.783 4.120 0.000 0.000 0.310 303 V C -0.705 175.390 176.094 0.002 0.000 1.061 303 V CA -1.266 61.025 62.300 -0.016 0.000 0.913 303 V CB 1.691 33.516 31.823 0.004 0.000 1.005 303 V HN 1.094 nan 8.190 nan 0.000 0.428 304 L N 6.855 128.088 121.223 0.017 0.000 2.455 304 L HA 0.386 4.726 4.340 0.000 0.000 0.272 304 L C -0.218 176.680 176.870 0.048 0.000 1.174 304 L CA 0.705 55.563 54.840 0.030 0.000 0.869 304 L CB 1.170 43.246 42.059 0.030 0.000 1.130 304 L HN 0.528 nan 8.230 nan 0.000 0.474 305 V N 8.063 128.010 119.914 0.055 0.000 2.408 305 V HA 0.277 4.397 4.120 0.000 0.000 0.267 305 V C -1.735 174.391 176.094 0.055 0.000 1.047 305 V CA -1.081 61.260 62.300 0.070 0.000 0.937 305 V CB 0.856 32.729 31.823 0.083 0.000 0.999 305 V HN 0.780 nan 8.190 nan 0.000 0.472 306 P HA 0.118 nan 4.420 nan 0.000 0.230 306 P C 0.343 177.664 177.300 0.034 0.000 1.791 306 P CA -0.179 62.944 63.100 0.038 0.000 1.020 306 P CB -0.479 31.241 31.700 0.033 0.000 1.977 307 T N -1.490 113.086 114.554 0.037 0.000 2.898 307 T HA 0.169 4.519 4.350 0.000 0.000 0.301 307 T C 1.391 176.106 174.700 0.026 0.000 1.049 307 T CA 0.031 62.151 62.100 0.033 0.000 1.095 307 T CB 0.376 69.266 68.868 0.036 0.000 0.976 307 T HN 0.275 nan 8.240 nan 0.000 0.539 308 T N -2.006 112.562 114.554 0.022 0.000 3.040 308 T HA 0.564 4.914 4.350 0.000 0.000 0.250 308 T C 0.473 175.183 174.700 0.017 0.000 1.058 308 T CA -0.037 62.074 62.100 0.018 0.000 0.988 308 T CB 0.061 68.938 68.868 0.015 0.000 0.993 308 T HN 1.128 nan 8.240 nan 0.000 0.519 309 A N -0.351 122.480 122.820 0.019 0.000 2.606 309 A HA 0.835 5.155 4.320 0.000 0.000 0.293 309 A C 0.310 177.907 177.584 0.022 0.000 1.082 309 A CA -0.268 51.780 52.037 0.018 0.000 0.685 309 A CB 0.933 19.943 19.000 0.015 0.000 1.284 309 A HN 1.482 nan 8.150 nan 0.000 0.408 310 G N 0.472 109.284 108.800 0.021 0.000 2.756 310 G HA2 0.155 4.115 3.960 0.000 0.000 0.678 310 G HA3 0.155 4.115 3.960 0.000 0.000 0.678 310 G C -2.672 172.244 174.900 0.027 0.000 1.349 310 G CA -0.282 44.833 45.100 0.025 0.000 0.847 310 G HN 1.058 nan 8.290 nan 0.000 0.548 311 P HA 0.312 nan 4.420 nan 0.000 0.274 311 P C -0.095 177.227 177.300 0.037 0.000 1.246 311 P CA -0.483 62.634 63.100 0.029 0.000 0.795 311 P CB 0.683 32.402 31.700 0.031 0.000 1.006 312 K N 0.767 121.187 120.400 0.034 0.000 2.511 312 K HA 0.064 4.384 4.320 0.000 0.000 0.280 312 K C -0.613 176.019 176.600 0.054 0.000 1.008 312 K CA -0.048 56.264 56.287 0.042 0.000 1.050 312 K CB -0.184 32.342 32.500 0.043 0.000 0.889 312 K HN 0.308 nan 8.250 nan 0.000 0.484 313 L N 2.980 124.237 121.223 0.056 0.000 2.385 313 L HA 0.439 4.779 4.340 0.000 0.000 0.273 313 L C -1.364 175.540 176.870 0.057 0.000 0.990 313 L CA 0.101 54.981 54.840 0.067 0.000 0.821 313 L CB 2.206 44.307 42.059 0.070 0.000 1.279 313 L HN 0.615 nan 8.230 nan 0.000 0.412 314 S N 2.826 118.557 115.700 0.052 0.000 2.570 314 S HA 0.812 5.282 4.470 0.000 0.000 0.286 314 S C -1.074 173.526 174.600 0.000 0.000 1.099 314 S CA -0.649 57.565 58.200 0.023 0.000 0.913 314 S CB 2.140 65.344 63.200 0.006 0.000 1.085 314 S HN 0.436 nan 8.310 nan 0.000 0.480 315 V N 2.223 122.108 119.914 -0.047 0.000 2.547 315 V HA 0.528 4.648 4.120 0.000 0.000 0.299 315 V C -0.655 175.332 176.094 -0.178 0.000 1.040 315 V CA -0.616 61.599 62.300 -0.143 0.000 0.913 315 V CB 1.513 33.175 31.823 -0.269 0.000 0.992 315 V HN 0.751 nan 8.190 nan 0.000 0.449 316 I N 3.788 124.237 120.570 -0.201 0.000 2.362 316 I HA 0.367 4.537 4.170 0.000 0.000 0.289 316 I C 0.240 176.197 176.117 -0.267 0.000 0.994 316 I CA 0.007 61.194 61.300 -0.188 0.000 1.158 316 I CB 1.928 39.850 38.000 -0.131 0.000 1.315 316 I HN 0.714 nan 8.210 nan 0.000 0.451 317 S N 5.883 121.423 115.700 -0.266 0.000 2.835 317 S HA 0.447 4.917 4.470 0.000 0.000 0.248 317 S C -0.135 174.374 174.600 -0.152 0.000 1.070 317 S CA -0.549 57.487 58.200 -0.273 0.000 1.090 317 S CB -0.425 62.513 63.200 -0.436 0.000 0.978 317 S HN 0.436 nan 8.310 nan 0.000 0.510 318 I N 3.365 123.828 120.570 -0.178 0.000 2.533 318 I HA 0.115 4.285 4.170 0.000 0.000 0.284 318 I C 0.923 176.875 176.117 -0.275 0.000 1.109 318 I CA -0.237 60.889 61.300 -0.291 0.000 1.412 318 I CB 0.750 38.544 38.000 -0.342 0.000 1.396 318 I HN 0.353 nan 8.210 nan 0.000 0.543 319 D N 5.288 125.554 120.400 -0.222 0.000 2.328 319 D HA -0.104 4.536 4.640 0.000 0.000 0.221 319 D C 0.725 176.982 176.300 -0.072 0.000 1.072 319 D CA 0.348 54.295 54.000 -0.087 0.000 0.850 319 D CB 0.030 40.825 40.800 -0.008 0.000 0.922 319 D HN 0.663 nan 8.370 nan 0.000 0.516 320 H N -0.520 118.453 119.070 -0.162 0.000 2.651 320 H HA 0.296 4.852 4.556 0.000 0.000 0.241 320 H C 1.147 176.420 175.328 -0.093 0.000 1.225 320 H CA -0.468 55.457 56.048 -0.205 0.000 0.942 320 H CB -0.708 28.860 29.762 -0.325 0.000 1.996 320 H HN -0.002 nan 8.280 nan 0.000 0.600 321 L N 0.686 121.854 121.223 -0.091 0.000 2.081 321 L HA -0.091 4.249 4.340 0.000 0.000 0.212 321 L C -0.557 176.393 176.870 0.133 0.000 1.080 321 L CA 1.373 56.249 54.840 0.059 0.000 0.754 321 L CB -1.387 40.688 42.059 0.026 0.000 0.893 321 L HN 0.262 nan 8.230 nan 0.000 0.433 322 P HA -0.138 nan 4.420 nan 0.000 0.218 322 P C 1.520 178.844 177.300 0.039 0.000 1.146 322 P CA 1.227 64.370 63.100 0.070 0.000 0.813 322 P CB 0.021 31.682 31.700 -0.065 0.000 0.778 323 S N -1.013 114.732 115.700 0.075 0.000 2.547 323 S HA -0.076 4.394 4.470 0.000 0.000 0.235 323 S C 1.564 176.355 174.600 0.319 0.000 0.980 323 S CA 0.410 58.703 58.200 0.155 0.000 0.941 323 S CB -0.824 62.455 63.200 0.132 0.000 0.763 323 S HN 0.089 nan 8.310 nan 0.000 0.532 324 L N 0.612 122.021 121.223 0.309 0.000 2.291 324 L HA 0.239 4.579 4.340 0.000 0.000 0.214 324 L C 0.491 177.409 176.870 0.080 0.000 1.120 324 L CA 1.490 56.388 54.840 0.096 0.000 0.799 324 L CB 0.029 42.083 42.059 -0.008 0.000 0.925 324 L HN 0.250 nan 8.230 nan 0.000 0.446 325 L N 0.817 122.056 121.223 0.026 0.000 2.551 325 L HA 0.267 4.607 4.340 0.000 0.000 0.248 325 L C -1.577 175.200 176.870 -0.154 0.000 1.509 325 L CA -0.859 53.926 54.840 -0.092 0.000 0.842 325 L CB 1.041 42.971 42.059 -0.217 0.000 1.087 325 L HN -0.041 nan 8.230 nan 0.000 0.512 326 P HA -0.176 nan 4.420 nan 0.000 0.220 326 P C 1.390 178.615 177.300 -0.124 0.000 1.148 326 P CA 1.059 64.110 63.100 -0.082 0.000 0.803 326 P CB 0.284 31.947 31.700 -0.062 0.000 0.782 327 R N 0.791 121.138 120.500 -0.255 0.000 2.064 327 R HA -0.141 4.199 4.340 0.000 0.000 0.228 327 R C 2.221 178.452 176.300 -0.115 0.000 1.144 327 R CA 1.716 57.621 56.100 -0.324 0.000 0.932 327 R CB -0.479 29.585 30.300 -0.393 0.000 0.833 327 R HN -0.035 nan 8.270 nan 0.000 0.429 328 E N 0.384 120.387 120.200 -0.329 0.000 2.077 328 E HA -0.145 4.205 4.350 0.000 0.000 0.193 328 E C 1.828 178.111 176.600 -0.528 0.000 0.989 328 E CA 1.540 57.602 56.400 -0.564 0.000 0.800 328 E CB -0.247 28.767 29.700 -1.144 0.000 0.746 328 E HN 0.508 nan 8.360 nan 0.000 0.452 329 A N 0.355 122.920 122.820 -0.424 0.000 1.908 329 A HA -0.231 4.089 4.320 0.000 0.000 0.218 329 A C 2.337 180.194 177.584 0.454 0.000 1.181 329 A CA 2.005 54.116 52.037 0.123 0.000 0.627 329 A CB -0.666 18.439 19.000 0.176 0.000 0.818 329 A HN 0.208 nan 8.150 nan 0.000 0.445 330 S N -0.403 115.523 115.700 0.377 0.000 2.368 330 S HA -0.111 4.359 4.470 0.000 0.000 0.224 330 S C 1.930 176.805 174.600 0.459 0.000 1.029 330 S CA 1.198 59.705 58.200 0.511 0.000 0.988 330 S CB -0.277 63.278 63.200 0.591 0.000 0.838 330 S HN 0.584 nan 8.310 nan 0.000 0.462 331 E N 0.771 121.202 120.200 0.384 0.000 2.051 331 E HA -0.082 4.268 4.350 0.000 0.000 0.192 331 E C 1.777 178.638 176.600 0.436 0.000 0.991 331 E CA 0.968 57.576 56.400 0.347 0.000 0.799 331 E CB -0.385 29.491 29.700 0.292 0.000 0.748 331 E HN 0.434 nan 8.360 nan 0.000 0.449 332 F N 0.303 120.362 119.950 0.182 0.000 2.102 332 F HA -0.125 4.402 4.527 0.000 0.000 0.298 332 F C 2.285 178.170 175.800 0.140 0.000 1.105 332 F CA 0.450 58.542 58.000 0.153 0.000 1.239 332 F CB -1.054 38.084 39.000 0.230 0.000 0.991 332 F HN 0.003 nan 8.300 nan 0.000 0.474 333 F N -0.036 120.038 119.950 0.207 0.000 2.069 333 F HA -0.233 4.294 4.527 0.000 0.000 0.298 333 F C 2.763 178.567 175.800 0.007 0.000 1.113 333 F CA 1.962 59.919 58.000 -0.072 0.000 1.214 333 F CB -0.819 37.966 39.000 -0.358 0.000 0.978 333 F HN -0.100 nan 8.300 nan 0.000 0.474 334 S N -0.905 114.924 115.700 0.216 0.000 2.383 334 S HA -0.254 4.216 4.470 0.000 0.000 0.227 334 S C 2.290 176.872 174.600 -0.030 0.000 1.026 334 S CA 1.247 59.495 58.200 0.079 0.000 0.981 334 S CB -0.852 62.452 63.200 0.173 0.000 0.818 334 S HN 0.667 nan 8.310 nan 0.000 0.472 335 H N 0.769 119.802 119.070 -0.060 0.000 2.353 335 H HA -0.089 4.467 4.556 0.000 0.000 0.300 335 H C 1.470 176.690 175.328 -0.180 0.000 1.090 335 H CA 1.917 57.898 56.048 -0.112 0.000 1.327 335 H CB -0.364 29.331 29.762 -0.112 0.000 1.383 335 H HN 0.364 nan 8.280 nan 0.000 0.508 336 D N 0.677 120.989 120.400 -0.147 0.000 2.144 336 D HA -0.131 4.510 4.640 0.000 0.000 0.199 336 D C 2.293 178.384 176.300 -0.349 0.000 0.984 336 D CA 0.531 54.379 54.000 -0.254 0.000 0.834 336 D CB -0.274 40.381 40.800 -0.241 0.000 0.955 336 D HN 0.312 nan 8.370 nan 0.000 0.465 337 L N 0.388 121.360 121.223 -0.418 0.000 2.313 337 L HA 0.033 4.373 4.340 0.000 0.000 0.214 337 L C 1.860 178.586 176.870 -0.240 0.000 1.119 337 L CA 0.647 55.258 54.840 -0.381 0.000 0.809 337 L CB -0.303 41.479 42.059 -0.462 0.000 0.933 337 L HN -0.060 nan 8.230 nan 0.000 0.449 338 L N 0.650 121.725 121.223 -0.246 0.000 2.012 338 L HA -0.095 4.245 4.340 0.000 0.000 0.210 338 L C -0.520 176.249 176.870 -0.168 0.000 1.073 338 L CA 2.101 56.815 54.840 -0.210 0.000 0.748 338 L CB -1.697 40.213 42.059 -0.248 0.000 0.891 338 L HN 0.168 nan 8.230 nan 0.000 0.431 339 P HA -0.119 nan 4.420 nan 0.000 0.216 339 P C 1.819 179.082 177.300 -0.061 0.000 1.150 339 P CA 1.773 64.798 63.100 -0.125 0.000 0.837 339 P CB 0.002 31.610 31.700 -0.154 0.000 0.786 340 S N -0.722 114.922 115.700 -0.093 0.000 2.368 340 S HA -0.084 4.387 4.470 0.000 0.000 0.224 340 S C 1.825 176.615 174.600 0.317 0.000 1.029 340 S CA 1.037 59.206 58.200 -0.052 0.000 0.988 340 S CB -1.154 61.854 63.200 -0.319 0.000 0.838 340 S HN 0.109 nan 8.310 nan 0.000 0.462 341 L N 1.464 122.818 121.223 0.218 0.000 2.079 341 L HA -0.162 4.178 4.340 0.000 0.000 0.210 341 L C 2.367 179.332 176.870 0.159 0.000 1.081 341 L CA 1.287 56.240 54.840 0.188 0.000 0.752 341 L CB -0.679 41.338 42.059 -0.070 0.000 0.896 341 L HN 0.361 nan 8.230 nan 0.000 0.433 342 E N 0.053 120.316 120.200 0.106 0.000 2.333 342 E HA -0.166 4.184 4.350 0.000 0.000 0.198 342 E C 1.964 178.725 176.600 0.268 0.000 1.007 342 E CA 0.717 57.245 56.400 0.213 0.000 0.845 342 E CB -0.036 29.722 29.700 0.096 0.000 0.766 342 E HN 0.536 nan 8.360 nan 0.000 0.507 343 L N 0.535 121.930 121.223 0.286 0.000 2.592 343 L HA 0.038 4.378 4.340 0.000 0.000 0.227 343 L C 1.878 178.879 176.870 0.218 0.000 1.127 343 L CA -0.123 54.888 54.840 0.285 0.000 0.884 343 L CB 0.095 42.348 42.059 0.322 0.000 1.065 343 L HN 0.148 nan 8.230 nan 0.000 0.457 344 L N 0.376 121.664 121.223 0.108 0.000 2.083 344 L HA -0.144 4.196 4.340 0.000 0.000 0.209 344 L C -0.248 176.505 176.870 -0.195 0.000 1.083 344 L CA 1.328 55.996 54.840 -0.286 0.000 0.752 344 L CB -1.386 40.516 42.059 -0.262 0.000 0.899 344 L HN 0.231 nan 8.230 nan 0.000 0.433 345 P HA -0.197 nan 4.420 nan 0.000 0.218 345 P C 0.848 178.104 177.300 -0.073 0.000 1.146 345 P CA 1.272 64.295 63.100 -0.130 0.000 0.813 345 P CB 0.055 31.668 31.700 -0.145 0.000 0.778 346 Q N -1.496 118.289 119.800 -0.025 0.000 2.204 346 Q HA 0.109 4.449 4.340 0.000 0.000 0.209 346 Q C 1.739 177.768 176.000 0.047 0.000 0.861 346 Q CA -0.139 55.676 55.803 0.020 0.000 0.971 346 Q CB -0.361 28.410 28.738 0.054 0.000 1.095 346 Q HN 0.318 nan 8.270 nan 0.000 0.486 347 R N 0.263 120.742 120.500 -0.036 0.000 2.159 347 R HA -0.101 4.239 4.340 0.000 0.000 0.237 347 R C 1.195 177.550 176.300 0.092 0.000 1.131 347 R CA 1.190 57.268 56.100 -0.035 0.000 0.982 347 R CB -0.128 29.914 30.300 -0.430 0.000 0.868 347 R HN 0.048 nan 8.270 nan 0.000 0.453 348 K N 0.526 120.964 120.400 0.063 0.000 2.362 348 K HA -0.060 4.260 4.320 0.000 0.000 0.200 348 K C 1.455 178.111 176.600 0.095 0.000 1.046 348 K CA 1.792 58.131 56.287 0.088 0.000 0.952 348 K CB 0.224 32.757 32.500 0.056 0.000 0.753 348 K HN 0.560 nan 8.250 nan 0.000 0.466 349 T N -3.479 111.129 114.554 0.091 0.000 2.989 349 T HA 0.258 4.608 4.350 0.000 0.000 0.250 349 T C 0.689 175.444 174.700 0.093 0.000 0.981 349 T CA -0.247 61.901 62.100 0.080 0.000 0.980 349 T CB 0.220 69.120 68.868 0.054 0.000 1.133 349 T HN 0.016 nan 8.240 nan 0.000 0.489 350 A N 3.553 126.449 122.820 0.126 0.000 2.484 350 A HA 0.489 4.809 4.320 0.000 0.000 0.268 350 A C -1.086 176.557 177.584 0.099 0.000 1.114 350 A CA -1.094 51.017 52.037 0.124 0.000 0.780 350 A CB -0.006 19.117 19.000 0.205 0.000 1.061 350 A HN 0.207 nan 8.150 nan 0.000 0.505 351 P HA -0.213 nan 4.420 nan 0.000 0.217 351 P C 1.702 178.981 177.300 -0.035 0.000 1.151 351 P CA 1.381 64.490 63.100 0.016 0.000 0.849 351 P CB 0.101 31.799 31.700 -0.004 0.000 0.787 352 V N -1.813 118.014 119.914 -0.145 0.000 2.324 352 V HA -0.227 3.893 4.120 0.000 0.000 0.250 352 V C 1.699 177.569 176.094 -0.373 0.000 1.060 352 V CA 1.932 64.026 62.300 -0.342 0.000 1.042 352 V CB -0.972 30.503 31.823 -0.580 0.000 0.650 352 V HN 0.139 nan 8.190 nan 0.000 0.450 353 W N -1.073 120.210 121.300 -0.028 0.000 2.494 353 W HA 0.086 4.746 4.660 0.000 0.000 0.286 353 W C 2.385 178.973 176.519 0.115 0.000 1.218 353 W CA 0.980 58.298 57.345 -0.044 0.000 1.313 353 W CB -0.553 28.784 29.460 -0.206 0.000 1.105 353 W HN -0.005 nan 8.180 nan 0.000 0.561 354 V N 1.118 121.202 119.914 0.283 0.000 2.343 354 V HA -0.306 3.814 4.120 0.000 0.000 0.247 354 V C 2.345 178.546 176.094 0.179 0.000 1.051 354 V CA 1.818 64.251 62.300 0.222 0.000 1.036 354 V CB -0.800 31.111 31.823 0.145 0.000 0.654 354 V HN 0.156 nan 8.190 nan 0.000 0.451 355 R N -0.016 120.557 120.500 0.123 0.000 2.096 355 R HA -0.203 4.137 4.340 0.000 0.000 0.240 355 R C 2.396 178.784 176.300 0.147 0.000 1.139 355 R CA 1.716 57.874 56.100 0.097 0.000 0.952 355 R CB -0.609 29.722 30.300 0.052 0.000 0.854 355 R HN 0.555 nan 8.270 nan 0.000 0.436 356 A N 1.142 124.093 122.820 0.219 0.000 1.930 356 A HA -0.169 4.151 4.320 0.000 0.000 0.217 356 A C 2.049 179.828 177.584 0.325 0.000 1.175 356 A CA 1.275 53.497 52.037 0.309 0.000 0.627 356 A CB -0.315 18.941 19.000 0.425 0.000 0.815 356 A HN 0.237 nan 8.150 nan 0.000 0.443 357 K N 0.072 120.689 120.400 0.362 0.000 2.057 357 K HA -0.148 4.172 4.320 0.000 0.000 0.207 357 K C 1.918 178.650 176.600 0.221 0.000 1.049 357 K CA 1.647 58.090 56.287 0.260 0.000 0.931 357 K CB -0.186 32.491 32.500 0.294 0.000 0.714 357 K HN 0.409 nan 8.250 nan 0.000 0.440 358 K N 0.474 120.965 120.400 0.152 0.000 2.148 358 K HA -0.126 4.194 4.320 0.000 0.000 0.204 358 K C 2.107 178.702 176.600 -0.008 0.000 1.050 358 K CA 0.830 57.156 56.287 0.065 0.000 0.942 358 K CB -0.119 32.407 32.500 0.043 0.000 0.724 358 K HN 0.095 nan 8.250 nan 0.000 0.446 359 L N 0.864 122.088 121.223 0.002 0.000 2.017 359 L HA -0.160 4.181 4.340 0.000 0.000 0.208 359 L C 2.036 178.803 176.870 -0.172 0.000 1.073 359 L CA 1.533 56.294 54.840 -0.133 0.000 0.745 359 L CB -0.676 41.329 42.059 -0.091 0.000 0.894 359 L HN 0.093 nan 8.230 nan 0.000 0.432 360 F N 0.806 120.681 119.950 -0.124 0.000 2.065 360 F HA -0.291 4.236 4.527 0.000 0.000 0.298 360 F C 2.144 177.904 175.800 -0.067 0.000 1.112 360 F CA 2.238 60.201 58.000 -0.061 0.000 1.212 360 F CB -0.680 38.282 39.000 -0.064 0.000 0.975 360 F HN 0.230 nan 8.300 nan 0.000 0.476 361 D N 0.066 120.332 120.400 -0.223 0.000 2.123 361 D HA -0.204 4.436 4.640 0.000 0.000 0.196 361 D C 2.435 178.568 176.300 -0.278 0.000 0.992 361 D CA 1.444 55.267 54.000 -0.294 0.000 0.833 361 D CB -0.496 40.252 40.800 -0.085 0.000 0.954 361 D HN 0.332 nan 8.370 nan 0.000 0.455 362 R N -0.320 120.023 120.500 -0.262 0.000 2.073 362 R HA -0.128 4.213 4.340 0.000 0.000 0.234 362 R C 2.317 178.401 176.300 -0.360 0.000 1.134 362 R CA 1.140 57.053 56.100 -0.312 0.000 0.952 362 R CB -0.059 30.006 30.300 -0.391 0.000 0.850 362 R HN 0.325 nan 8.270 nan 0.000 0.433 363 H N -0.682 118.208 119.070 -0.300 0.000 2.389 363 H HA -0.111 4.445 4.556 0.000 0.000 0.299 363 H C 2.300 177.594 175.328 -0.057 0.000 1.081 363 H CA 1.496 57.422 56.048 -0.203 0.000 1.345 363 H CB -0.320 29.239 29.762 -0.339 0.000 1.393 363 H HN 0.344 nan 8.280 nan 0.000 0.520 364 C N 0.755 119.969 119.300 -0.143 0.000 2.425 364 C HA -0.078 4.382 4.460 0.000 0.000 0.277 364 C C 3.082 178.018 174.990 -0.089 0.000 1.280 364 C CA 0.857 59.766 59.018 -0.182 0.000 1.744 364 C CB -1.068 26.385 27.740 -0.478 0.000 1.989 364 C HN 0.618 nan 8.230 nan 0.000 0.491 365 A N 0.409 123.165 122.820 -0.107 0.000 2.067 365 A HA -0.151 4.169 4.320 0.000 0.000 0.219 365 A C 2.146 179.724 177.584 -0.010 0.000 1.158 365 A CA 1.118 53.115 52.037 -0.066 0.000 0.661 365 A CB -0.457 18.490 19.000 -0.088 0.000 0.801 365 A HN 0.706 nan 8.150 nan 0.000 0.452 366 R N -0.589 119.939 120.500 0.046 0.000 2.189 366 R HA 0.028 4.368 4.340 0.000 0.000 0.218 366 R C -0.180 176.210 176.300 0.149 0.000 1.074 366 R CA 0.525 56.712 56.100 0.146 0.000 0.991 366 R CB -0.236 30.240 30.300 0.292 0.000 0.883 366 R HN 0.322 nan 8.270 nan 0.000 0.457 367 V N 2.532 122.490 119.914 0.074 0.000 2.389 367 V HA 0.114 4.234 4.120 0.000 0.000 0.264 367 V C -0.146 175.925 176.094 -0.038 0.000 1.049 367 V CA -0.255 62.022 62.300 -0.038 0.000 0.932 367 V CB 0.957 32.725 31.823 -0.092 0.000 1.011 367 V HN -0.023 nan 8.190 nan 0.000 0.475 368 K N 5.247 125.622 120.400 -0.041 0.000 2.293 368 K HA 0.647 4.967 4.320 0.000 0.000 0.267 368 K C -0.387 176.185 176.600 -0.047 0.000 1.010 368 K CA -0.367 55.901 56.287 -0.031 0.000 0.875 368 K CB 1.104 33.596 32.500 -0.014 0.000 1.106 368 K HN 0.476 nan 8.250 nan 0.000 0.450 369 R N 1.069 121.544 120.500 -0.042 0.000 2.651 369 R HA 0.217 4.557 4.340 0.000 0.000 0.278 369 R C 0.588 176.869 176.300 -0.031 0.000 1.010 369 R CA -0.628 55.446 56.100 -0.045 0.000 0.896 369 R CB 1.754 32.020 30.300 -0.057 0.000 1.211 369 R HN 0.652 nan 8.270 nan 0.000 0.456 370 S N 0.850 116.534 115.700 -0.027 0.000 2.400 370 S HA -0.155 4.315 4.470 0.000 0.000 0.232 370 S C 1.620 176.209 174.600 -0.018 0.000 1.025 370 S CA 2.200 60.388 58.200 -0.019 0.000 0.993 370 S CB 0.089 63.279 63.200 -0.017 0.000 0.808 370 S HN 0.702 nan 8.310 nan 0.000 0.478 371 S N 0.955 116.641 115.700 -0.023 0.000 2.469 371 S HA 0.006 4.476 4.470 0.000 0.000 0.238 371 S C 1.627 176.216 174.600 -0.017 0.000 0.998 371 S CA 0.456 58.644 58.200 -0.021 0.000 0.957 371 S CB -0.462 62.721 63.200 -0.028 0.000 0.764 371 S HN 0.635 nan 8.310 nan 0.000 0.514 372 R N 0.270 120.759 120.500 -0.018 0.000 2.310 372 R HA 0.379 4.720 4.340 0.000 0.000 0.202 372 R C 0.418 176.718 176.300 -0.001 0.000 0.933 372 R CA -0.153 55.940 56.100 -0.011 0.000 1.054 372 R CB -0.273 30.017 30.300 -0.017 0.000 0.985 372 R HN 0.399 nan 8.270 nan 0.000 0.489 373 L N 0.000 121.221 121.223 -0.003 0.000 2.949 373 L HA 0.000 4.340 4.340 0.000 0.000 0.249 373 L CA 0.000 54.841 54.840 0.001 0.000 0.813 373 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 373 L HN 0.000 nan 8.230 nan 0.000 0.502