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 3l4g_1_G DATA FIRST_RESID 188 DATA SEQUENCE QETELSPEMI SSGSWRDRPF KPYNFLAHGV LPDSGHLHPL LKVRSQFRQI DATA SEQUENCE FLEMGFTEMP TDNFIESSFW NFDALFQPQQ HPARDQHDTF FLRDPAEALQ DATA SEQUENCE LPMDYVQRVK RTHSQGGYGS QGYKYNWKLD EARKNLLRTH TTSASARALY DATA SEQUENCE RLAQKKPFTP VKYFSIDRVF RNETLDATHL AEFHQIEGVV ADHGLTLGHL DATA SEQUENCE MGVLREFFTK LGITQLRFKP AYNPYTEPSM EVFSYHQGLK KWVEVGNSGV DATA SEQUENCE FRPEMLLPMG LPENVSVIAW GLSLERPTMI KYGINNIREL VGHKVNLQMV DATA SEQUENCE YDSPLCRLD 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 188 Q HA 0.000 nan 4.340 nan 0.000 0.214 188 Q C 0.000 176.037 176.000 0.061 0.000 1.003 188 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 188 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 189 E N 0.368 120.624 120.200 0.093 0.000 2.393 189 E HA 0.216 4.566 4.350 0.000 0.000 0.282 189 E C -1.168 175.534 176.600 0.170 0.000 1.096 189 E CA -0.010 56.449 56.400 0.099 0.000 0.866 189 E CB 1.518 31.267 29.700 0.082 0.000 1.232 189 E HN 0.793 nan 8.360 nan 0.000 0.431 190 T N -0.411 114.214 114.554 0.117 0.000 2.753 190 T HA 0.187 4.537 4.350 0.000 0.000 0.309 190 T C 0.153 174.918 174.700 0.108 0.000 1.043 190 T CA -0.113 62.075 62.100 0.146 0.000 0.964 190 T CB 0.199 69.105 68.868 0.064 0.000 1.206 190 T HN 0.613 nan 8.240 nan 0.000 0.528 191 E N -0.276 119.983 120.200 0.098 0.000 3.699 191 E HA -0.203 4.148 4.350 0.000 0.000 0.324 191 E C -0.246 175.933 176.600 -0.701 0.000 0.801 191 E CA -0.179 56.150 56.400 -0.118 0.000 1.045 191 E CB -0.154 29.513 29.700 -0.054 0.000 1.006 191 E HN 0.608 nan 8.360 nan 0.000 0.519 192 L N 2.759 123.197 121.223 -1.309 0.000 2.470 192 L HA 0.277 4.617 4.340 0.000 0.000 0.243 192 L C 0.341 176.943 176.870 -0.447 0.000 1.227 192 L CA 0.871 55.041 54.840 -1.117 0.000 0.824 192 L CB 0.654 42.200 42.059 -0.854 0.000 1.175 192 L HN 1.061 nan 8.230 nan 0.000 0.503 193 S N -0.852 114.674 115.700 -0.290 0.000 2.715 193 S HA 0.458 4.928 4.470 0.000 0.000 0.284 193 S C -2.967 171.556 174.600 -0.128 0.000 1.216 193 S CA -0.903 57.194 58.200 -0.172 0.000 0.970 193 S CB 0.610 63.718 63.200 -0.154 0.000 1.273 193 S HN 0.525 nan 8.310 nan 0.000 0.509 194 P HA 0.487 nan 4.420 nan 0.000 0.280 194 P C -0.785 176.465 177.300 -0.085 0.000 1.244 194 P CA 0.359 63.411 63.100 -0.080 0.000 0.784 194 P CB 0.405 32.069 31.700 -0.060 0.000 0.913 195 E N 0.276 120.424 120.200 -0.086 0.000 3.435 195 E HA -0.177 4.173 4.350 0.000 0.000 0.312 195 E C 0.270 176.805 176.600 -0.108 0.000 0.869 195 E CA 0.564 56.912 56.400 -0.087 0.000 1.112 195 E CB -2.329 27.330 29.700 -0.068 0.000 1.561 195 E HN 0.478 nan 8.360 nan 0.000 0.417 196 M N -0.712 118.808 119.600 -0.132 0.000 2.449 196 M HA 0.337 4.817 4.480 0.000 0.000 0.262 196 M C 1.544 177.716 176.300 -0.212 0.000 1.152 196 M CA 1.061 56.266 55.300 -0.159 0.000 1.104 196 M CB 0.629 33.125 32.600 -0.172 0.000 1.416 196 M HN 0.203 nan 8.290 nan 0.000 0.519 197 I N -2.159 118.292 120.570 -0.199 0.000 4.244 197 I HA 0.151 4.321 4.170 0.000 0.000 0.318 197 I C 1.631 177.628 176.117 -0.201 0.000 1.282 197 I CA 0.295 61.447 61.300 -0.246 0.000 1.276 197 I CB 0.005 37.905 38.000 -0.168 0.000 1.183 197 I HN 0.147 nan 8.210 nan 0.000 0.431 198 S N 0.626 116.241 115.700 -0.142 0.000 2.603 198 S HA -0.026 4.444 4.470 0.000 0.000 0.229 198 S C 1.365 175.904 174.600 -0.102 0.000 0.972 198 S CA 1.173 59.311 58.200 -0.104 0.000 0.935 198 S CB -0.198 62.956 63.200 -0.078 0.000 0.769 198 S HN 0.589 nan 8.310 nan 0.000 0.536 199 S N -1.058 114.560 115.700 -0.137 0.000 4.002 199 S HA 0.643 5.113 4.470 0.000 0.000 0.167 199 S C 1.146 175.651 174.600 -0.158 0.000 0.914 199 S CA 0.335 58.466 58.200 -0.114 0.000 1.110 199 S CB 0.277 63.423 63.200 -0.090 0.000 1.714 199 S HN 0.654 nan 8.310 nan 0.000 0.858 200 G N 0.767 109.448 108.800 -0.199 0.000 4.496 200 G HA2 0.217 4.177 3.960 0.000 0.000 0.211 200 G HA3 0.217 4.177 3.960 0.000 0.000 0.211 200 G C -0.325 174.452 174.900 -0.205 0.000 0.831 200 G CA -0.045 44.901 45.100 -0.258 0.000 0.815 200 G HN 0.493 nan 8.290 nan 0.000 0.528 201 S N 1.502 117.093 115.700 -0.182 0.000 2.858 201 S HA 0.060 4.530 4.470 0.000 0.000 0.328 201 S C 0.633 175.205 174.600 -0.047 0.000 1.149 201 S CA -0.090 58.066 58.200 -0.074 0.000 1.421 201 S CB 0.036 63.192 63.200 -0.074 0.000 1.461 201 S HN 0.460 nan 8.310 nan 0.000 0.587 202 W N 2.134 123.452 121.300 0.031 0.000 3.103 202 W HA 0.238 4.898 4.660 0.000 0.000 0.258 202 W C 1.870 178.412 176.519 0.038 0.000 1.001 202 W CA -0.194 57.173 57.345 0.037 0.000 1.940 202 W CB -0.236 29.241 29.460 0.028 0.000 1.116 202 W HN 0.338 nan 8.180 nan 0.000 0.600 203 R N 1.527 122.201 120.500 0.290 0.000 2.586 203 R HA 0.072 4.412 4.340 0.000 0.000 0.306 203 R C 0.509 176.881 176.300 0.120 0.000 1.079 203 R CA -0.022 56.173 56.100 0.159 0.000 1.083 203 R CB -0.233 30.131 30.300 0.106 0.000 1.306 203 R HN -0.089 nan 8.270 nan 0.000 0.567 204 D N -0.112 120.362 120.400 0.124 0.000 1.536 204 D HA -0.016 4.624 4.640 0.000 0.000 0.316 204 D C 1.562 177.906 176.300 0.073 0.000 1.120 204 D CA 2.016 56.066 54.000 0.083 0.000 0.929 204 D CB 0.458 41.297 40.800 0.066 0.000 1.553 204 D HN 0.182 nan 8.370 nan 0.000 0.511 205 R N -1.642 118.898 120.500 0.067 0.000 2.773 205 R HA 0.265 4.605 4.340 0.000 0.000 0.196 205 R C -1.226 175.121 176.300 0.077 0.000 0.938 205 R CA 0.415 56.553 56.100 0.063 0.000 1.265 205 R CB -1.583 28.744 30.300 0.045 0.000 1.668 205 R HN 0.323 nan 8.270 nan 0.000 0.583 206 P HA -0.121 nan 4.420 nan 0.000 0.217 206 P C 0.435 177.848 177.300 0.187 0.000 1.125 206 P CA -0.055 63.101 63.100 0.093 0.000 0.897 206 P CB -0.356 31.372 31.700 0.046 0.000 0.561 207 F N -0.291 119.671 119.950 0.019 0.000 2.118 207 F HA -0.260 4.267 4.527 0.000 0.000 0.407 207 F C 1.294 177.114 175.800 0.034 0.000 0.793 207 F CA -0.097 57.920 58.000 0.028 0.000 1.036 207 F CB 0.259 39.279 39.000 0.035 0.000 0.824 207 F HN 0.060 nan 8.300 nan 0.000 0.552 208 K N 8.537 129.034 120.400 0.161 0.000 2.250 208 K HA 0.271 4.591 4.320 0.000 0.000 0.285 208 K C -2.467 174.080 176.600 -0.087 0.000 1.097 208 K CA -1.598 54.701 56.287 0.021 0.000 0.913 208 K CB 0.671 33.191 32.500 0.033 0.000 1.179 208 K HN 0.178 nan 8.250 nan 0.000 0.462 209 P HA -0.081 nan 4.420 nan 0.000 0.257 209 P C -1.301 175.964 177.300 -0.059 0.000 1.227 209 P CA 0.100 63.135 63.100 -0.107 0.000 0.981 209 P CB -0.266 31.389 31.700 -0.075 0.000 1.044 210 Y N 3.454 123.616 120.300 -0.230 0.000 2.403 210 Y HA 0.362 4.912 4.550 0.000 0.000 0.323 210 Y C 0.375 176.084 175.900 -0.317 0.000 1.226 210 Y CA -1.394 56.585 58.100 -0.202 0.000 1.235 210 Y CB 0.855 39.230 38.460 -0.141 0.000 1.248 210 Y HN 0.221 nan 8.280 nan 0.000 0.489 211 N N 1.538 119.773 118.700 -0.775 0.000 2.478 211 N HA 0.273 5.013 4.740 0.000 0.000 0.275 211 N C -1.346 173.430 175.510 -1.223 0.000 1.221 211 N CA -0.684 51.812 53.050 -0.923 0.000 0.979 211 N CB 0.563 38.814 38.487 -0.393 0.000 1.202 211 N HN 0.413 nan 8.380 nan 0.000 0.564 212 F N 1.933 121.585 119.950 -0.496 0.000 2.753 212 F HA 0.302 4.830 4.527 0.000 0.000 0.314 212 F C 0.777 176.442 175.800 -0.226 0.000 1.215 212 F CA -0.386 57.397 58.000 -0.362 0.000 1.243 212 F CB -0.734 38.139 39.000 -0.212 0.000 1.400 212 F HN 0.325 nan 8.300 nan 0.000 0.548 213 L N 0.627 121.821 121.223 -0.047 0.000 1.848 213 L HA 0.118 4.458 4.340 0.000 0.000 0.225 213 L C 1.955 178.790 176.870 -0.058 0.000 1.106 213 L CA 0.630 55.464 54.840 -0.010 0.000 0.906 213 L CB -0.886 41.209 42.059 0.059 0.000 0.914 213 L HN 0.329 nan 8.230 nan 0.000 0.476 214 A N -0.742 122.065 122.820 -0.021 0.000 2.245 214 A HA 0.099 4.419 4.320 0.000 0.000 0.279 214 A C -0.046 177.443 177.584 -0.157 0.000 1.290 214 A CA -0.020 51.946 52.037 -0.119 0.000 0.819 214 A CB -0.259 18.740 19.000 -0.001 0.000 1.173 214 A HN 0.414 nan 8.150 nan 0.000 0.508 215 H N -1.577 117.530 119.070 0.061 0.000 2.508 215 H HA 0.450 5.006 4.556 0.000 0.000 0.344 215 H C 1.216 176.579 175.328 0.058 0.000 1.192 215 H CA 0.129 56.204 56.048 0.044 0.000 1.290 215 H CB 0.698 30.473 29.762 0.022 0.000 1.571 215 H HN 0.846 nan 8.280 nan 0.000 0.555 216 G N 0.005 108.925 108.800 0.200 0.000 2.393 216 G HA2 0.210 4.171 3.960 0.000 0.000 0.268 216 G HA3 0.210 4.171 3.960 0.000 0.000 0.268 216 G C -0.448 174.512 174.900 0.101 0.000 1.472 216 G CA -0.097 45.079 45.100 0.128 0.000 1.059 216 G HN 0.427 nan 8.290 nan 0.000 0.555 217 V N 0.094 120.054 119.914 0.077 0.000 2.487 217 V HA 0.533 4.653 4.120 0.000 0.000 0.298 217 V C 0.067 176.193 176.094 0.053 0.000 1.028 217 V CA -0.945 61.394 62.300 0.065 0.000 0.860 217 V CB 1.067 32.927 31.823 0.062 0.000 0.991 217 V HN 0.538 nan 8.190 nan 0.000 0.427 218 L N 7.511 128.767 121.223 0.055 0.000 2.467 218 L HA 0.421 4.761 4.340 0.000 0.000 0.270 218 L C -2.003 174.900 176.870 0.056 0.000 1.205 218 L CA -1.267 53.607 54.840 0.056 0.000 0.828 218 L CB 0.613 42.718 42.059 0.076 0.000 1.101 218 L HN 0.554 nan 8.230 nan 0.000 0.479 219 P HA 0.133 nan 4.420 nan 0.000 0.300 219 P C -0.976 176.343 177.300 0.032 0.000 1.326 219 P CA -0.657 62.462 63.100 0.032 0.000 0.844 219 P CB 0.834 32.542 31.700 0.014 0.000 0.992 220 D N 2.266 122.685 120.400 0.030 0.000 2.426 220 D HA -0.042 4.598 4.640 0.000 0.000 0.271 220 D C -0.380 175.883 176.300 -0.061 0.000 1.376 220 D CA 0.704 54.717 54.000 0.022 0.000 1.149 220 D CB 0.184 41.000 40.800 0.026 0.000 1.118 220 D HN 0.115 nan 8.370 nan 0.000 0.529 221 S N 1.860 117.488 115.700 -0.120 0.000 2.646 221 S HA 0.631 5.101 4.470 0.000 0.000 0.276 221 S C 0.460 174.665 174.600 -0.658 0.000 1.222 221 S CA -0.459 57.570 58.200 -0.285 0.000 1.014 221 S CB 1.449 64.523 63.200 -0.209 0.000 0.991 221 S HN 0.465 nan 8.310 nan 0.000 0.533 222 G N 1.587 110.055 108.800 -0.554 0.000 2.562 222 G HA2 0.508 4.468 3.960 0.000 0.000 0.275 222 G HA3 0.508 4.468 3.960 0.000 0.000 0.275 222 G C -1.027 173.362 174.900 -0.852 0.000 1.196 222 G CA -0.274 44.485 45.100 -0.569 0.000 0.908 222 G HN 0.792 nan 8.290 nan 0.000 0.524 223 H N -0.848 118.140 119.070 -0.138 0.000 2.996 223 H HA 0.365 4.921 4.556 0.000 0.000 0.368 223 H C -0.960 174.348 175.328 -0.035 0.000 1.185 223 H CA -0.496 55.485 56.048 -0.112 0.000 1.160 223 H CB 1.835 31.471 29.762 -0.211 0.000 1.820 223 H HN 0.247 nan 8.280 nan 0.000 0.547 224 L N 2.043 123.353 121.223 0.145 0.000 2.322 224 L HA 0.205 4.545 4.340 0.000 0.000 0.281 224 L C 0.555 177.526 176.870 0.168 0.000 1.014 224 L CA -0.809 54.112 54.840 0.135 0.000 0.815 224 L CB 1.368 43.494 42.059 0.111 0.000 1.247 224 L HN 0.512 nan 8.230 nan 0.000 0.421 225 H N 4.916 124.039 119.070 0.088 0.000 3.070 225 H HA 0.016 4.572 4.556 0.000 0.000 0.313 225 H C -1.894 173.495 175.328 0.101 0.000 0.997 225 H CA -1.296 54.806 56.048 0.090 0.000 1.438 225 H CB 1.420 31.224 29.762 0.071 0.000 1.455 225 H HN 0.365 nan 8.280 nan 0.000 0.575 226 P HA -0.247 nan 4.420 nan 0.000 0.217 226 P C 2.039 179.510 177.300 0.285 0.000 1.158 226 P CA 0.856 64.182 63.100 0.376 0.000 0.887 226 P CB 0.276 32.226 31.700 0.415 0.000 0.792 227 L N -0.977 120.491 121.223 0.409 0.000 2.083 227 L HA -0.131 4.210 4.340 0.000 0.000 0.209 227 L C 2.010 178.864 176.870 -0.027 0.000 1.083 227 L CA 1.947 56.826 54.840 0.064 0.000 0.752 227 L CB -1.011 40.982 42.059 -0.111 0.000 0.899 227 L HN 0.032 nan 8.230 nan 0.000 0.433 228 L N -0.916 120.320 121.223 0.022 0.000 2.240 228 L HA -0.139 4.201 4.340 0.000 0.000 0.211 228 L C 2.515 179.430 176.870 0.075 0.000 1.106 228 L CA 0.509 55.359 54.840 0.016 0.000 0.793 228 L CB -0.501 41.576 42.059 0.030 0.000 0.927 228 L HN 0.195 nan 8.230 nan 0.000 0.446 229 K N 0.106 120.571 120.400 0.109 0.000 2.147 229 K HA -0.095 4.225 4.320 0.000 0.000 0.205 229 K C 2.064 178.704 176.600 0.067 0.000 1.049 229 K CA 0.965 57.313 56.287 0.101 0.000 0.936 229 K CB -0.007 32.580 32.500 0.144 0.000 0.722 229 K HN 0.164 nan 8.250 nan 0.000 0.446 230 V N 1.046 120.983 119.914 0.040 0.000 2.346 230 V HA -0.157 3.964 4.120 0.000 0.000 0.244 230 V C 2.447 178.664 176.094 0.205 0.000 1.037 230 V CA 1.240 63.583 62.300 0.071 0.000 1.029 230 V CB -0.397 31.431 31.823 0.008 0.000 0.663 230 V HN 0.302 nan 8.190 nan 0.000 0.454 231 R N 0.278 120.857 120.500 0.131 0.000 2.119 231 R HA -0.209 4.132 4.340 0.000 0.000 0.246 231 R C 2.437 178.867 176.300 0.218 0.000 1.146 231 R CA 2.207 58.408 56.100 0.168 0.000 0.962 231 R CB -0.383 29.969 30.300 0.087 0.000 0.863 231 R HN 0.517 nan 8.270 nan 0.000 0.442 232 S N 0.649 116.437 115.700 0.148 0.000 2.359 232 S HA -0.276 4.195 4.470 0.000 0.000 0.222 232 S C 1.833 176.496 174.600 0.104 0.000 1.038 232 S CA 1.690 59.965 58.200 0.124 0.000 1.051 232 S CB -0.408 62.845 63.200 0.088 0.000 0.944 232 S HN 0.488 nan 8.310 nan 0.000 0.433 233 Q N -0.406 119.434 119.800 0.066 0.000 2.135 233 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 233 Q C 1.798 177.723 176.000 -0.125 0.000 0.981 233 Q CA 1.471 57.245 55.803 -0.048 0.000 0.856 233 Q CB -0.194 28.480 28.738 -0.107 0.000 0.902 233 Q HN 0.516 nan 8.270 nan 0.000 0.425 234 F N 0.228 120.151 119.950 -0.044 0.000 2.084 234 F HA -0.118 4.409 4.527 0.000 0.000 0.296 234 F C 2.640 178.433 175.800 -0.011 0.000 1.111 234 F CA 1.488 59.454 58.000 -0.056 0.000 1.224 234 F CB -0.285 38.769 39.000 0.089 0.000 0.991 234 F HN 0.012 nan 8.300 nan 0.000 0.471 235 R N -0.061 120.610 120.500 0.286 0.000 2.140 235 R HA -0.307 4.033 4.340 0.000 0.000 0.250 235 R C 2.247 178.566 176.300 0.033 0.000 1.150 235 R CA 2.097 58.330 56.100 0.223 0.000 0.966 235 R CB -0.405 30.074 30.300 0.299 0.000 0.869 235 R HN 0.246 nan 8.270 nan 0.000 0.445 236 Q N 0.485 120.292 119.800 0.010 0.000 2.016 236 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 236 Q C 1.922 177.849 176.000 -0.122 0.000 0.978 236 Q CA 1.601 57.383 55.803 -0.035 0.000 0.833 236 Q CB -0.162 28.549 28.738 -0.046 0.000 0.895 236 Q HN 0.268 nan 8.270 nan 0.000 0.427 237 I N 0.157 120.575 120.570 -0.253 0.000 2.145 237 I HA -0.306 3.864 4.170 0.000 0.000 0.244 237 I C 2.155 178.075 176.117 -0.329 0.000 1.075 237 I CA 1.649 62.710 61.300 -0.399 0.000 1.332 237 I CB -1.316 36.226 38.000 -0.764 0.000 1.033 237 I HN 0.234 nan 8.210 nan 0.000 0.410 238 F N 0.797 120.534 119.950 -0.356 0.000 2.134 238 F HA -0.206 4.321 4.527 0.000 0.000 0.299 238 F C 2.545 178.237 175.800 -0.179 0.000 1.097 238 F CA 1.013 58.725 58.000 -0.481 0.000 1.264 238 F CB -0.331 37.819 39.000 -1.417 0.000 1.001 238 F HN -0.024 nan 8.300 nan 0.000 0.479 239 L N -0.275 120.966 121.223 0.029 0.000 2.046 239 L HA -0.204 4.136 4.340 0.000 0.000 0.208 239 L C 2.179 179.131 176.870 0.138 0.000 1.077 239 L CA 1.428 56.361 54.840 0.155 0.000 0.747 239 L CB -0.783 41.357 42.059 0.134 0.000 0.896 239 L HN 0.197 nan 8.230 nan 0.000 0.432 240 E N -0.072 120.164 120.200 0.061 0.000 2.265 240 E HA -0.178 4.172 4.350 0.000 0.000 0.196 240 E C 1.614 178.269 176.600 0.092 0.000 0.996 240 E CA 0.905 57.331 56.400 0.044 0.000 0.832 240 E CB -0.087 29.600 29.700 -0.021 0.000 0.756 240 E HN 0.538 nan 8.360 nan 0.000 0.491 241 M N -0.033 119.673 119.600 0.177 0.000 2.626 241 M HA 0.159 4.639 4.480 0.000 0.000 0.262 241 M C 0.719 177.269 176.300 0.418 0.000 1.256 241 M CA 0.067 55.551 55.300 0.306 0.000 0.981 241 M CB 0.726 33.565 32.600 0.397 0.000 1.492 241 M HN 0.232 nan 8.290 nan 0.000 0.474 242 G N 0.643 109.604 108.800 0.267 0.000 2.166 242 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 242 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 242 G C -0.145 174.856 174.900 0.168 0.000 0.986 242 G CA -0.028 45.165 45.100 0.155 0.000 0.683 242 G HN 0.424 nan 8.290 nan 0.000 0.527 243 F N 1.225 121.317 119.950 0.236 0.000 2.396 243 F HA 0.544 5.071 4.527 0.000 0.000 0.343 243 F C 1.192 177.249 175.800 0.428 0.000 1.104 243 F CA -0.152 58.051 58.000 0.338 0.000 1.161 243 F CB 1.384 40.668 39.000 0.473 0.000 1.146 243 F HN -0.076 nan 8.300 nan 0.000 0.522 244 T N 2.305 117.171 114.554 0.519 0.000 2.882 244 T HA 0.126 4.477 4.350 0.000 0.000 0.287 244 T C -0.285 174.543 174.700 0.213 0.000 0.992 244 T CA -0.646 61.678 62.100 0.373 0.000 1.076 244 T CB 0.766 69.798 68.868 0.274 0.000 0.961 244 T HN 0.529 nan 8.240 nan 0.000 0.490 245 E N 4.008 124.162 120.200 -0.078 0.000 2.105 245 E HA 0.231 4.581 4.350 0.000 0.000 0.285 245 E C 0.071 176.391 176.600 -0.466 0.000 1.055 245 E CA -0.539 55.431 56.400 -0.718 0.000 0.843 245 E CB 0.338 29.720 29.700 -0.530 0.000 1.067 245 E HN 0.540 nan 8.360 nan 0.000 0.398 246 M N 4.498 123.776 119.600 -0.537 0.000 2.249 246 M HA 0.492 4.972 4.480 0.000 0.000 0.351 246 M C -2.200 173.884 176.300 -0.360 0.000 1.180 246 M CA -1.997 53.034 55.300 -0.448 0.000 1.127 246 M CB 0.748 33.033 32.600 -0.525 0.000 1.546 246 M HN 0.190 nan 8.290 nan 0.000 0.461 247 P HA 0.157 nan 4.420 nan 0.000 0.272 247 P C -0.527 176.652 177.300 -0.202 0.000 1.223 247 P CA -0.068 62.901 63.100 -0.219 0.000 0.784 247 P CB 0.714 32.299 31.700 -0.193 0.000 0.923 248 T N -0.950 113.508 114.554 -0.161 0.000 3.399 248 T HA 0.087 4.437 4.350 0.000 0.000 0.305 248 T C -0.399 174.224 174.700 -0.128 0.000 0.983 248 T CA -0.140 61.885 62.100 -0.126 0.000 0.967 248 T CB -0.415 68.406 68.868 -0.078 0.000 1.186 248 T HN 0.291 nan 8.240 nan 0.000 0.504 249 D N 5.209 125.510 120.400 -0.164 0.000 2.598 249 D HA 0.124 4.764 4.640 0.000 0.000 0.231 249 D C 0.363 176.539 176.300 -0.208 0.000 1.127 249 D CA 0.255 54.127 54.000 -0.213 0.000 1.126 249 D CB -0.399 40.291 40.800 -0.183 0.000 1.124 249 D HN 0.491 nan 8.370 nan 0.000 0.485 250 N N 1.031 119.609 118.700 -0.202 0.000 3.354 250 N HA -0.073 4.668 4.740 0.000 0.000 0.196 250 N C -0.335 175.189 175.510 0.023 0.000 1.486 250 N CA -0.498 52.479 53.050 -0.121 0.000 0.768 250 N CB -0.841 37.592 38.487 -0.091 0.000 1.625 250 N HN 0.153 nan 8.380 nan 0.000 0.636 251 F N 0.590 120.486 119.950 -0.089 0.000 2.365 251 F HA 0.184 4.711 4.527 0.000 0.000 0.300 251 F C 0.816 176.483 175.800 -0.222 0.000 1.090 251 F CA 0.464 58.376 58.000 -0.146 0.000 1.408 251 F CB 0.414 39.267 39.000 -0.246 0.000 1.060 251 F HN 0.253 nan 8.300 nan 0.000 0.534 252 I N 0.724 121.313 120.570 0.031 0.000 2.328 252 I HA 0.180 4.350 4.170 0.000 0.000 0.287 252 I C -0.252 175.881 176.117 0.027 0.000 1.012 252 I CA -0.446 60.847 61.300 -0.011 0.000 1.195 252 I CB 1.045 39.034 38.000 -0.019 0.000 1.350 252 I HN -0.153 nan 8.210 nan 0.000 0.464 253 E N 4.147 124.378 120.200 0.052 0.000 2.207 253 E HA 0.368 4.718 4.350 0.000 0.000 0.270 253 E C -0.595 176.116 176.600 0.184 0.000 0.927 253 E CA -0.400 56.066 56.400 0.109 0.000 0.799 253 E CB 2.354 32.111 29.700 0.094 0.000 1.172 253 E HN 0.597 nan 8.360 nan 0.000 0.404 254 S N 0.776 116.643 115.700 0.278 0.000 2.565 254 S HA 0.067 4.537 4.470 0.000 0.000 0.276 254 S C 1.262 176.082 174.600 0.366 0.000 1.326 254 S CA -0.151 58.239 58.200 0.316 0.000 1.045 254 S CB 1.507 64.928 63.200 0.368 0.000 0.918 254 S HN 0.437 nan 8.310 nan 0.000 0.505 255 S N 1.869 117.789 115.700 0.366 0.000 2.392 255 S HA -0.176 4.294 4.470 0.000 0.000 0.232 255 S C 1.317 176.169 174.600 0.421 0.000 1.041 255 S CA 1.656 60.130 58.200 0.457 0.000 1.026 255 S CB -0.935 62.484 63.200 0.366 0.000 0.845 255 S HN 0.757 nan 8.310 nan 0.000 0.465 256 F N 0.637 120.704 119.950 0.195 0.000 2.043 256 F HA -0.150 4.377 4.527 0.000 0.000 0.297 256 F C 1.703 177.516 175.800 0.022 0.000 1.121 256 F CA 2.028 60.068 58.000 0.068 0.000 1.199 256 F CB -0.918 38.014 39.000 -0.114 0.000 0.968 256 F HN 0.331 nan 8.300 nan 0.000 0.478 257 W N 0.301 121.620 121.300 0.032 0.000 2.378 257 W HA -0.153 4.507 4.660 -0.000 0.000 0.313 257 W C 2.611 179.086 176.519 -0.072 0.000 1.197 257 W CA 1.445 58.732 57.345 -0.098 0.000 1.304 257 W CB -1.150 28.345 29.460 0.058 0.000 1.148 257 W HN 0.094 nan 8.180 nan 0.000 0.494 258 N N -0.595 118.236 118.700 0.219 0.000 2.061 258 N HA -0.203 4.538 4.740 0.000 0.000 0.193 258 N C 1.191 176.620 175.510 -0.136 0.000 1.030 258 N CA 2.204 55.236 53.050 -0.029 0.000 0.856 258 N CB -0.482 37.883 38.487 -0.203 0.000 1.023 258 N HN 0.054 nan 8.380 nan 0.000 0.424 259 F N -0.116 119.903 119.950 0.115 0.000 2.484 259 F HA 0.259 4.786 4.527 0.000 0.000 0.268 259 F C 2.211 178.073 175.800 0.103 0.000 0.965 259 F CA 0.129 58.209 58.000 0.133 0.000 1.119 259 F CB -0.654 38.419 39.000 0.122 0.000 1.153 259 F HN -0.108 nan 8.300 nan 0.000 0.689 260 D N 0.895 121.461 120.400 0.277 0.000 2.149 260 D HA -0.243 4.397 4.640 0.000 0.000 0.194 260 D C 2.116 178.434 176.300 0.030 0.000 1.001 260 D CA 1.752 55.851 54.000 0.165 0.000 0.849 260 D CB -0.421 40.514 40.800 0.226 0.000 0.939 260 D HN 0.286 nan 8.370 nan 0.000 0.449 261 A N 0.466 123.056 122.820 -0.384 0.000 2.121 261 A HA -0.040 4.280 4.320 0.000 0.000 0.218 261 A C 2.153 179.757 177.584 0.034 0.000 1.154 261 A CA 0.534 52.360 52.037 -0.353 0.000 0.679 261 A CB -0.368 18.287 19.000 -0.575 0.000 0.795 261 A HN 0.194 nan 8.150 nan 0.000 0.458 262 L N -2.849 118.447 121.223 0.122 0.000 2.628 262 L HA 0.293 4.633 4.340 0.000 0.000 0.229 262 L C 0.465 177.620 176.870 0.474 0.000 1.137 262 L CA -0.232 54.719 54.840 0.186 0.000 0.909 262 L CB -0.001 42.093 42.059 0.058 0.000 1.137 262 L HN 0.267 nan 8.230 nan 0.000 0.470 263 F N 0.884 121.012 119.950 0.298 0.000 2.965 263 F HA -0.258 4.269 4.527 0.000 0.000 0.287 263 F C 0.761 176.786 175.800 0.374 0.000 0.790 263 F CA 0.119 58.315 58.000 0.327 0.000 1.279 263 F CB -1.390 37.745 39.000 0.226 0.000 1.409 263 F HN 0.213 nan 8.300 nan 0.000 0.446 264 Q N 2.992 123.039 119.800 0.412 0.000 2.402 264 Q HA 0.320 4.660 4.340 0.000 0.000 0.238 264 Q C -2.078 173.994 176.000 0.121 0.000 1.126 264 Q CA -1.944 53.986 55.803 0.212 0.000 0.904 264 Q CB 0.601 29.580 28.738 0.401 0.000 1.357 264 Q HN 0.168 nan 8.270 nan 0.000 0.491 265 P HA -0.143 nan 4.420 nan 0.000 0.266 265 P C -0.491 176.701 177.300 -0.179 0.000 1.193 265 P CA 0.408 63.263 63.100 -0.410 0.000 0.770 265 P CB 0.743 31.800 31.700 -1.073 0.000 0.836 266 Q N 0.564 120.302 119.800 -0.102 0.000 2.547 266 Q HA -0.124 4.216 4.340 0.000 0.000 0.217 266 Q C 1.481 177.411 176.000 -0.118 0.000 0.978 266 Q CA 0.798 56.563 55.803 -0.064 0.000 0.962 266 Q CB -0.098 28.671 28.738 0.051 0.000 0.990 266 Q HN 0.555 nan 8.270 nan 0.000 0.538 267 Q N -0.941 118.757 119.800 -0.169 0.000 2.304 267 Q HA 0.035 4.375 4.340 0.000 0.000 0.199 267 Q C -0.175 175.818 176.000 -0.012 0.000 0.997 267 Q CA -0.372 55.364 55.803 -0.112 0.000 0.846 267 Q CB 0.028 28.668 28.738 -0.163 0.000 1.004 267 Q HN 0.271 nan 8.270 nan 0.000 0.555 268 H N 1.916 120.921 119.070 -0.108 0.000 1.771 268 H HA -0.117 4.439 4.556 0.000 0.000 0.296 268 H C -2.076 173.246 175.328 -0.009 0.000 0.739 268 H CA -0.003 56.028 56.048 -0.029 0.000 0.999 268 H CB -0.158 29.619 29.762 0.025 0.000 1.440 268 H HN 0.211 nan 8.280 nan 0.000 0.235 269 P HA -0.192 nan 4.420 nan 0.000 0.224 269 P C 0.488 177.791 177.300 0.006 0.000 1.138 269 P CA 1.908 64.982 63.100 -0.044 0.000 0.780 269 P CB 0.276 31.930 31.700 -0.076 0.000 0.755 270 A N -1.590 121.269 122.820 0.064 0.000 2.387 270 A HA 0.146 4.467 4.320 0.000 0.000 0.234 270 A C 1.948 179.655 177.584 0.204 0.000 1.253 270 A CA 0.035 52.159 52.037 0.145 0.000 0.894 270 A CB -0.297 18.842 19.000 0.233 0.000 0.963 270 A HN -0.053 nan 8.150 nan 0.000 0.508 271 R N -0.866 119.686 120.500 0.087 0.000 2.373 271 R HA 0.110 4.451 4.340 0.000 0.000 0.221 271 R C 0.019 176.216 176.300 -0.171 0.000 0.893 271 R CA 1.103 57.074 56.100 -0.216 0.000 1.049 271 R CB 0.436 30.569 30.300 -0.279 0.000 1.119 271 R HN 0.461 nan 8.270 nan 0.000 0.535 272 D N -0.583 119.838 120.400 0.034 0.000 2.887 272 D HA 0.031 4.671 4.640 0.000 0.000 0.162 272 D C -0.421 176.016 176.300 0.229 0.000 1.495 272 D CA 0.013 54.141 54.000 0.213 0.000 1.531 272 D CB 0.215 41.047 40.800 0.053 0.000 1.459 272 D HN -0.087 nan 8.370 nan 0.000 0.256 273 Q N 1.466 121.333 119.800 0.112 0.000 2.740 273 Q HA -0.108 4.233 4.340 0.000 0.000 0.296 273 Q C -0.645 175.439 176.000 0.140 0.000 1.314 273 Q CA 0.368 56.234 55.803 0.104 0.000 1.037 273 Q CB -0.918 27.848 28.738 0.048 0.000 1.370 273 Q HN 0.298 nan 8.270 nan 0.000 0.489 274 H N 1.806 120.910 119.070 0.058 0.000 1.458 274 H HA -0.233 4.324 4.556 0.001 0.000 0.317 274 H C 0.112 175.387 175.328 -0.088 0.000 0.720 274 H CA 0.901 56.943 56.048 -0.012 0.000 1.113 274 H CB -0.298 29.459 29.762 -0.007 0.000 1.395 274 H HN 0.559 nan 8.280 nan 0.000 0.228 275 D N 0.485 120.780 120.400 -0.175 0.000 2.486 275 D HA 0.028 4.668 4.640 0.000 0.000 0.243 275 D C 0.731 176.857 176.300 -0.290 0.000 1.146 275 D CA 0.965 54.866 54.000 -0.165 0.000 0.821 275 D CB 0.768 41.546 40.800 -0.037 0.000 1.201 275 D HN 0.622 nan 8.370 nan 0.000 0.525 276 T N -2.704 111.581 114.554 -0.448 0.000 2.858 276 T HA 0.540 4.890 4.350 0.000 0.000 0.285 276 T C -0.817 173.388 174.700 -0.826 0.000 1.052 276 T CA -0.632 61.162 62.100 -0.509 0.000 1.009 276 T CB 1.405 70.048 68.868 -0.375 0.000 1.241 276 T HN -0.226 nan 8.240 nan 0.000 0.542 277 F N 1.511 121.165 119.950 -0.492 0.000 2.310 277 F HA 0.517 5.044 4.527 -0.000 0.000 0.365 277 F C -0.557 175.102 175.800 -0.236 0.000 1.080 277 F CA -1.585 56.185 58.000 -0.384 0.000 1.187 277 F CB -0.064 38.810 39.000 -0.211 0.000 1.465 277 F HN 0.410 nan 8.300 nan 0.000 0.496 278 F N 3.576 123.653 119.950 0.212 0.000 2.495 278 F HA 0.280 4.807 4.527 0.000 0.000 0.365 278 F C 0.169 176.086 175.800 0.194 0.000 1.090 278 F CA -0.818 57.301 58.000 0.198 0.000 1.235 278 F CB 0.358 39.471 39.000 0.189 0.000 1.119 278 F HN 0.078 nan 8.300 nan 0.000 0.562 279 L N 2.070 123.477 121.223 0.307 0.000 2.343 279 L HA 0.554 4.894 4.340 0.000 0.000 0.275 279 L C 1.083 178.034 176.870 0.134 0.000 1.056 279 L CA -0.793 54.151 54.840 0.173 0.000 0.804 279 L CB 0.497 42.605 42.059 0.081 0.000 1.203 279 L HN 0.638 nan 8.230 nan 0.000 0.440 280 R N 0.179 120.733 120.500 0.090 0.000 2.062 280 R HA -0.077 4.263 4.340 0.000 0.000 0.226 280 R C 1.392 177.713 176.300 0.035 0.000 1.125 280 R CA 0.953 57.086 56.100 0.056 0.000 0.966 280 R CB -0.021 30.305 30.300 0.043 0.000 0.861 280 R HN 0.981 nan 8.270 nan 0.000 0.433 281 D N 0.430 120.847 120.400 0.028 0.000 2.036 281 D HA -0.051 4.589 4.640 0.000 0.000 0.236 281 D C -1.341 174.971 176.300 0.020 0.000 0.976 281 D CA 0.500 54.510 54.000 0.017 0.000 0.918 281 D CB -1.102 39.703 40.800 0.007 0.000 1.094 281 D HN 0.083 nan 8.370 nan 0.000 0.459 282 P HA 0.136 nan 4.420 nan 0.000 0.244 282 P C -0.251 177.074 177.300 0.042 0.000 1.723 282 P CA 0.051 63.166 63.100 0.027 0.000 1.110 282 P CB 0.147 31.862 31.700 0.025 0.000 1.972 283 A N 2.445 125.285 122.820 0.033 0.000 1.869 283 A HA -0.218 4.102 4.320 0.000 0.000 0.218 283 A C 0.917 178.522 177.584 0.034 0.000 1.203 283 A CA 1.504 53.559 52.037 0.031 0.000 0.638 283 A CB -0.415 18.588 19.000 0.005 0.000 0.831 283 A HN 0.374 nan 8.150 nan 0.000 0.450 284 E N -1.421 118.794 120.200 0.024 0.000 2.221 284 E HA 0.600 4.950 4.350 0.000 0.000 0.268 284 E C -0.297 176.330 176.600 0.044 0.000 0.933 284 E CA -0.498 55.918 56.400 0.027 0.000 0.809 284 E CB 1.673 31.374 29.700 0.002 0.000 1.190 284 E HN 0.462 nan 8.360 nan 0.000 0.406 285 A N 1.554 124.410 122.820 0.061 0.000 2.296 285 A HA 0.291 4.611 4.320 0.000 0.000 0.264 285 A C 0.361 177.973 177.584 0.047 0.000 1.097 285 A CA -0.282 51.798 52.037 0.073 0.000 0.811 285 A CB 0.100 19.169 19.000 0.115 0.000 1.072 285 A HN 0.632 nan 8.150 nan 0.000 0.495 286 L N -0.393 120.858 121.223 0.046 0.000 3.017 286 L HA 0.401 4.741 4.340 0.000 0.000 0.255 286 L C 0.244 177.133 176.870 0.032 0.000 1.247 286 L CA 0.192 55.050 54.840 0.030 0.000 1.038 286 L CB -0.594 41.479 42.059 0.023 0.000 1.380 286 L HN 0.840 nan 8.230 nan 0.000 0.548 287 Q N 0.972 120.798 119.800 0.043 0.000 2.896 287 Q HA 0.417 4.757 4.340 0.000 0.000 0.241 287 Q C -2.464 173.570 176.000 0.056 0.000 0.999 287 Q CA -0.579 55.248 55.803 0.040 0.000 0.912 287 Q CB 1.481 30.248 28.738 0.049 0.000 2.012 287 Q HN 0.096 nan 8.270 nan 0.000 0.489 288 L N 3.252 124.478 121.223 0.004 0.000 2.506 288 L HA 0.554 4.895 4.340 0.000 0.000 0.257 288 L C -2.362 174.456 176.870 -0.086 0.000 0.964 288 L CA -1.149 53.648 54.840 -0.072 0.000 0.836 288 L CB 2.293 44.184 42.059 -0.281 0.000 1.384 288 L HN 0.505 nan 8.230 nan 0.000 0.410 289 P HA 0.054 nan 4.420 nan 0.000 0.241 289 P C 0.918 178.174 177.300 -0.072 0.000 1.760 289 P CA -0.280 62.827 63.100 0.012 0.000 1.081 289 P CB 0.413 32.174 31.700 0.100 0.000 1.975 290 M N 1.817 121.357 119.600 -0.100 0.000 2.164 290 M HA -0.262 4.218 4.480 0.000 0.000 0.251 290 M C 0.882 177.141 176.300 -0.067 0.000 1.087 290 M CA 2.051 57.282 55.300 -0.115 0.000 1.071 290 M CB -1.228 31.336 32.600 -0.059 0.000 1.347 290 M HN 0.150 nan 8.290 nan 0.000 0.399 291 D N -1.960 118.456 120.400 0.025 0.000 2.078 291 D HA -0.214 4.426 4.640 0.000 0.000 0.193 291 D C 1.784 178.154 176.300 0.117 0.000 0.990 291 D CA 1.636 55.682 54.000 0.076 0.000 0.827 291 D CB -0.535 40.342 40.800 0.129 0.000 0.975 291 D HN 0.438 nan 8.370 nan 0.000 0.451 292 Y N 1.736 122.070 120.300 0.057 0.000 2.114 292 Y HA -0.241 4.310 4.550 0.000 0.000 0.282 292 Y C 2.056 177.954 175.900 -0.003 0.000 1.165 292 Y CA 0.854 59.019 58.100 0.108 0.000 1.148 292 Y CB -0.694 37.860 38.460 0.156 0.000 0.972 292 Y HN -0.141 nan 8.280 nan 0.000 0.504 293 V N 0.495 120.188 119.914 -0.368 0.000 2.392 293 V HA -0.327 3.793 4.120 0.000 0.000 0.249 293 V C 2.394 178.232 176.094 -0.426 0.000 1.059 293 V CA 2.191 64.121 62.300 -0.615 0.000 1.051 293 V CB -0.884 30.503 31.823 -0.727 0.000 0.658 293 V HN 0.339 nan 8.190 nan 0.000 0.455 294 Q N 0.425 120.082 119.800 -0.238 0.000 2.050 294 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 294 Q C 2.358 178.264 176.000 -0.158 0.000 0.980 294 Q CA 1.754 57.453 55.803 -0.173 0.000 0.840 294 Q CB -0.326 28.369 28.738 -0.073 0.000 0.898 294 Q HN 0.530 nan 8.270 nan 0.000 0.424 295 R N -0.808 119.654 120.500 -0.063 0.000 2.127 295 R HA -0.095 4.245 4.340 0.000 0.000 0.238 295 R C 2.158 178.445 176.300 -0.021 0.000 1.134 295 R CA 1.283 57.401 56.100 0.029 0.000 0.975 295 R CB -0.296 30.127 30.300 0.205 0.000 0.865 295 R HN 0.167 nan 8.270 nan 0.000 0.447 296 V N 1.330 121.134 119.914 -0.184 0.000 2.239 296 V HA -0.254 3.866 4.120 0.000 0.000 0.242 296 V C 2.429 178.318 176.094 -0.342 0.000 1.038 296 V CA 1.715 63.896 62.300 -0.197 0.000 1.002 296 V CB -0.638 30.993 31.823 -0.321 0.000 0.641 296 V HN 0.300 nan 8.190 nan 0.000 0.449 297 K N 0.563 120.470 120.400 -0.823 0.000 2.071 297 K HA -0.338 3.982 4.320 0.000 0.000 0.217 297 K C 2.292 178.697 176.600 -0.325 0.000 1.054 297 K CA 2.574 58.263 56.287 -0.996 0.000 0.937 297 K CB -0.298 31.779 32.500 -0.706 0.000 0.719 297 K HN 0.404 nan 8.250 nan 0.000 0.454 298 R N 0.254 120.638 120.500 -0.194 0.000 2.177 298 R HA -0.162 4.178 4.340 0.000 0.000 0.221 298 R C 2.388 178.676 176.300 -0.020 0.000 1.110 298 R CA 3.090 59.139 56.100 -0.086 0.000 0.875 298 R CB -1.135 29.111 30.300 -0.090 0.000 0.810 298 R HN 0.490 nan 8.270 nan 0.000 0.437 299 T N -1.211 113.337 114.554 -0.009 0.000 2.802 299 T HA -0.235 4.115 4.350 0.000 0.000 0.269 299 T C 1.961 176.795 174.700 0.223 0.000 1.062 299 T CA 1.686 63.817 62.100 0.052 0.000 1.133 299 T CB -0.695 68.222 68.868 0.081 0.000 0.852 299 T HN 0.405 nan 8.240 nan 0.000 0.485 300 H N 1.304 120.485 119.070 0.184 0.000 2.357 300 H HA -0.011 4.545 4.556 0.000 0.000 0.301 300 H C 2.754 178.256 175.328 0.289 0.000 1.082 300 H CA 2.037 58.275 56.048 0.315 0.000 1.342 300 H CB 0.048 29.856 29.762 0.078 0.000 1.389 300 H HN 0.703 nan 8.280 nan 0.000 0.511 301 S N -0.848 114.987 115.700 0.225 0.000 2.506 301 S HA 0.025 4.496 4.470 0.000 0.000 0.230 301 S C 1.834 176.508 174.600 0.123 0.000 1.066 301 S CA -0.110 58.176 58.200 0.143 0.000 0.940 301 S CB 0.221 63.422 63.200 0.003 0.000 0.818 301 S HN 0.327 nan 8.310 nan 0.000 0.518 302 Q N 0.992 120.835 119.800 0.071 0.000 2.391 302 Q HA 0.436 4.776 4.340 0.000 0.000 0.211 302 Q C 1.066 177.082 176.000 0.026 0.000 0.908 302 Q CA 0.326 56.152 55.803 0.038 0.000 0.920 302 Q CB 0.545 29.284 28.738 0.001 0.000 1.056 302 Q HN 0.718 nan 8.270 nan 0.000 0.523 303 G N -0.181 108.639 108.800 0.033 0.000 2.582 303 G HA2 0.176 4.137 3.960 0.000 0.000 0.222 303 G HA3 0.176 4.137 3.960 0.000 0.000 0.222 303 G C -0.107 174.734 174.900 -0.098 0.000 1.311 303 G CA -0.516 44.589 45.100 0.008 0.000 0.915 303 G HN 0.753 nan 8.290 nan 0.000 0.528 304 G N -3.402 105.325 108.800 -0.121 0.000 2.353 304 G HA2 0.540 4.500 3.960 0.000 0.000 0.424 304 G HA3 0.540 4.500 3.960 0.000 0.000 0.424 304 G C 0.193 174.989 174.900 -0.173 0.000 1.320 304 G CA 0.414 45.356 45.100 -0.264 0.000 0.995 304 G HN 2.399 nan 8.290 nan 0.000 0.580 305 Y N -0.994 119.286 120.300 -0.033 0.000 4.538 305 Y HA -0.179 4.371 4.550 0.000 0.000 0.225 305 Y C 2.250 178.119 175.900 -0.052 0.000 1.074 305 Y CA 2.157 60.229 58.100 -0.046 0.000 1.942 305 Y CB -1.400 37.021 38.460 -0.066 0.000 1.618 305 Y HN 2.649 nan 8.280 nan 0.000 0.642 306 G N -0.960 107.875 108.800 0.059 0.000 2.218 306 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 306 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 306 G C 0.139 175.043 174.900 0.007 0.000 0.994 306 G CA 0.231 45.347 45.100 0.026 0.000 0.637 306 G HN 0.752 nan 8.290 nan 0.000 0.505 307 S N -0.607 115.092 115.700 -0.000 0.000 2.730 307 S HA 0.659 5.129 4.470 0.000 0.000 0.284 307 S C 0.656 175.255 174.600 -0.001 0.000 1.153 307 S CA 0.081 58.276 58.200 -0.009 0.000 0.995 307 S CB 1.355 64.533 63.200 -0.036 0.000 1.058 307 S HN 0.303 nan 8.310 nan 0.000 0.552 308 Q N 1.360 121.165 119.800 0.009 0.000 2.241 308 Q HA 0.293 4.633 4.340 0.000 0.000 0.296 308 Q C 0.965 176.983 176.000 0.029 0.000 0.889 308 Q CA -0.112 55.700 55.803 0.016 0.000 1.089 308 Q CB 0.403 29.150 28.738 0.015 0.000 1.195 308 Q HN 0.993 nan 8.270 nan 0.000 0.451 309 G N 0.865 109.699 108.800 0.057 0.000 2.595 309 G HA2 -0.338 3.622 3.960 0.000 0.000 0.382 309 G HA3 -0.338 3.622 3.960 0.000 0.000 0.382 309 G C -0.066 174.787 174.900 -0.077 0.000 1.327 309 G CA 0.201 45.347 45.100 0.077 0.000 0.916 309 G HN 0.571 nan 8.290 nan 0.000 0.547 310 Y N 0.702 121.103 120.300 0.168 0.000 2.458 310 Y HA 0.304 4.854 4.550 0.000 0.000 0.256 310 Y C 1.533 177.578 175.900 0.242 0.000 1.159 310 Y CA 0.346 58.526 58.100 0.133 0.000 1.261 310 Y CB 0.362 38.835 38.460 0.021 0.000 1.119 310 Y HN 0.529 nan 8.280 nan 0.000 0.524 311 K N 0.716 121.328 120.400 0.353 0.000 3.156 311 K HA -0.261 4.059 4.320 0.000 0.000 0.266 311 K C -1.087 175.713 176.600 0.334 0.000 0.966 311 K CA 0.727 57.171 56.287 0.261 0.000 0.719 311 K CB -2.170 30.430 32.500 0.166 0.000 1.333 311 K HN 0.564 nan 8.250 nan 0.000 0.468 312 Y N -2.459 117.939 120.300 0.162 0.000 2.665 312 Y HA 0.571 5.121 4.550 -0.000 0.000 0.336 312 Y C -0.418 175.569 175.900 0.144 0.000 1.085 312 Y CA -2.033 56.145 58.100 0.130 0.000 1.096 312 Y CB 1.045 39.576 38.460 0.118 0.000 1.301 312 Y HN -0.040 nan 8.280 nan 0.000 0.493 313 N N 1.589 120.247 118.700 -0.070 0.000 2.420 313 N HA 0.045 4.785 4.740 0.000 0.000 0.249 313 N C -1.791 173.531 175.510 -0.314 0.000 1.033 313 N CA -0.257 52.699 53.050 -0.155 0.000 0.944 313 N CB 0.400 38.864 38.487 -0.038 0.000 1.113 313 N HN 0.845 nan 8.380 nan 0.000 0.502 314 W N 4.708 125.701 121.300 -0.512 0.000 2.485 314 W HA 0.172 4.832 4.660 0.001 0.000 0.315 314 W C -0.257 176.136 176.519 -0.210 0.000 1.304 314 W CA -0.344 56.740 57.345 -0.436 0.000 1.345 314 W CB 0.339 29.582 29.460 -0.361 0.000 1.368 314 W HN 0.247 nan 8.180 nan 0.000 0.497 315 K N 6.112 126.119 120.400 -0.656 0.000 2.248 315 K HA 0.169 4.489 4.320 0.000 0.000 0.281 315 K C 0.858 176.894 176.600 -0.940 0.000 1.054 315 K CA -0.280 55.678 56.287 -0.547 0.000 0.903 315 K CB 1.201 33.482 32.500 -0.364 0.000 1.077 315 K HN 0.658 nan 8.250 nan 0.000 0.474 316 L N 2.096 122.957 121.223 -0.603 0.000 2.093 316 L HA -0.185 4.155 4.340 0.000 0.000 0.208 316 L C 0.500 177.168 176.870 -0.337 0.000 1.085 316 L CA 1.651 56.195 54.840 -0.492 0.000 0.755 316 L CB 0.119 42.169 42.059 -0.015 0.000 0.904 316 L HN 0.728 nan 8.230 nan 0.000 0.435 317 D N -0.412 119.834 120.400 -0.256 0.000 2.221 317 D HA -0.253 4.387 4.640 0.000 0.000 0.204 317 D C 1.936 178.107 176.300 -0.214 0.000 0.982 317 D CA 1.139 55.027 54.000 -0.186 0.000 0.857 317 D CB 0.146 40.852 40.800 -0.155 0.000 0.934 317 D HN 0.379 nan 8.370 nan 0.000 0.475 318 E N 0.615 120.627 120.200 -0.314 0.000 2.028 318 E HA -0.030 4.320 4.350 0.000 0.000 0.190 318 E C 1.941 178.417 176.600 -0.207 0.000 0.984 318 E CA 1.331 57.552 56.400 -0.297 0.000 0.800 318 E CB -0.451 29.020 29.700 -0.381 0.000 0.758 318 E HN 0.136 nan 8.360 nan 0.000 0.448 319 A N 1.113 123.782 122.820 -0.252 0.000 1.978 319 A HA -0.203 4.118 4.320 0.000 0.000 0.220 319 A C 2.066 179.706 177.584 0.092 0.000 1.170 319 A CA 1.560 53.608 52.037 0.018 0.000 0.636 319 A CB -0.586 18.532 19.000 0.196 0.000 0.810 319 A HN 0.144 nan 8.150 nan 0.000 0.448 320 R N 0.468 120.967 120.500 -0.001 0.000 2.193 320 R HA -0.024 4.316 4.340 0.000 0.000 0.229 320 R C 0.144 176.478 176.300 0.056 0.000 1.110 320 R CA 0.505 56.621 56.100 0.027 0.000 0.988 320 R CB -0.503 29.783 30.300 -0.023 0.000 0.871 320 R HN 0.508 nan 8.270 nan 0.000 0.458 321 K N 2.594 123.015 120.400 0.034 0.000 2.430 321 K HA -0.016 4.304 4.320 0.000 0.000 0.280 321 K C -0.065 176.666 176.600 0.219 0.000 1.063 321 K CA 0.143 56.470 56.287 0.065 0.000 1.071 321 K CB 0.141 32.603 32.500 -0.063 0.000 0.899 321 K HN -0.026 nan 8.250 nan 0.000 0.473 322 N N 2.316 121.136 118.700 0.200 0.000 2.513 322 N HA 0.422 5.162 4.740 0.000 0.000 0.274 322 N C -0.387 175.294 175.510 0.285 0.000 1.189 322 N CA -0.321 52.856 53.050 0.213 0.000 0.975 322 N CB 0.603 39.170 38.487 0.134 0.000 1.157 322 N HN 0.371 nan 8.380 nan 0.000 0.465 323 L N -2.428 118.910 121.223 0.191 0.000 2.816 323 L HA 0.611 4.951 4.340 0.000 0.000 0.262 323 L C -1.490 175.380 176.870 -0.001 0.000 1.106 323 L CA -0.947 53.957 54.840 0.107 0.000 0.973 323 L CB 1.000 43.079 42.059 0.034 0.000 1.570 323 L HN 0.210 nan 8.230 nan 0.000 0.379 324 L N 1.830 123.018 121.223 -0.060 0.000 2.262 324 L HA 0.534 4.874 4.340 0.000 0.000 0.288 324 L C 0.274 177.107 176.870 -0.063 0.000 1.035 324 L CA -0.554 54.179 54.840 -0.180 0.000 0.820 324 L CB 1.179 43.035 42.059 -0.338 0.000 1.204 324 L HN 0.665 nan 8.230 nan 0.000 0.424 325 R N 1.505 121.983 120.500 -0.036 0.000 3.150 325 R HA -0.167 4.173 4.340 0.000 0.000 0.279 325 R C 1.276 177.553 176.300 -0.038 0.000 0.742 325 R CA 0.875 56.963 56.100 -0.019 0.000 1.080 325 R CB 0.397 30.739 30.300 0.071 0.000 0.918 325 R HN 0.800 nan 8.270 nan 0.000 0.386 326 T N 0.734 115.127 114.554 -0.268 0.000 3.054 326 T HA 0.008 4.358 4.350 0.000 0.000 0.259 326 T C 0.043 174.599 174.700 -0.240 0.000 1.092 326 T CA 0.715 62.631 62.100 -0.307 0.000 1.121 326 T CB -0.175 68.420 68.868 -0.455 0.000 0.912 326 T HN 0.848 nan 8.240 nan 0.000 0.489 327 H N -1.772 117.250 119.070 -0.079 0.000 3.064 327 H HA 0.493 5.049 4.556 0.000 0.000 0.352 327 H C 0.603 175.899 175.328 -0.054 0.000 1.260 327 H CA -0.680 55.343 56.048 -0.040 0.000 1.160 327 H CB 0.436 30.189 29.762 -0.015 0.000 1.879 327 H HN -0.031 nan 8.280 nan 0.000 0.544 328 T N -2.146 112.493 114.554 0.142 0.000 3.051 328 T HA -0.132 4.218 4.350 0.000 0.000 0.269 328 T C 1.239 175.938 174.700 -0.002 0.000 1.127 328 T CA 1.356 63.485 62.100 0.047 0.000 1.107 328 T CB -0.745 68.120 68.868 -0.005 0.000 0.898 328 T HN 0.647 nan 8.240 nan 0.000 0.517 329 T N 2.758 117.267 114.554 -0.074 0.000 2.803 329 T HA -0.173 4.177 4.350 0.000 0.000 0.269 329 T C 2.404 177.009 174.700 -0.158 0.000 1.052 329 T CA 1.699 63.651 62.100 -0.245 0.000 1.136 329 T CB -0.624 67.806 68.868 -0.730 0.000 0.864 329 T HN 0.808 nan 8.240 nan 0.000 0.467 330 S N 2.157 117.868 115.700 0.019 0.000 2.370 330 S HA -0.083 4.387 4.470 0.000 0.000 0.226 330 S C 2.460 177.046 174.600 -0.023 0.000 1.033 330 S CA 1.064 59.294 58.200 0.051 0.000 1.011 330 S CB -0.772 62.490 63.200 0.103 0.000 0.852 330 S HN 0.523 nan 8.310 nan 0.000 0.457 331 A N 1.716 124.503 122.820 -0.055 0.000 1.948 331 A HA -0.064 4.257 4.320 0.000 0.000 0.220 331 A C 2.475 179.977 177.584 -0.137 0.000 1.177 331 A CA 2.109 54.072 52.037 -0.122 0.000 0.636 331 A CB -1.291 17.639 19.000 -0.116 0.000 0.815 331 A HN 0.597 nan 8.150 nan 0.000 0.449 332 S N -0.312 115.332 115.700 -0.093 0.000 2.383 332 S HA 0.034 4.505 4.470 0.000 0.000 0.227 332 S C 2.315 176.875 174.600 -0.066 0.000 1.026 332 S CA 1.009 59.179 58.200 -0.050 0.000 0.981 332 S CB -0.470 62.750 63.200 0.032 0.000 0.818 332 S HN 0.816 nan 8.310 nan 0.000 0.472 333 A N 2.693 125.460 122.820 -0.088 0.000 1.865 333 A HA -0.177 4.144 4.320 0.000 0.000 0.217 333 A C 2.192 179.835 177.584 0.099 0.000 1.191 333 A CA 1.307 53.352 52.037 0.013 0.000 0.623 333 A CB -0.531 18.562 19.000 0.155 0.000 0.826 333 A HN 0.324 nan 8.150 nan 0.000 0.444 334 R N -0.674 119.760 120.500 -0.110 0.000 2.103 334 R HA -0.195 4.145 4.340 0.000 0.000 0.234 334 R C 2.563 178.774 176.300 -0.148 0.000 1.132 334 R CA 1.568 57.432 56.100 -0.393 0.000 0.925 334 R CB -1.174 28.807 30.300 -0.531 0.000 0.842 334 R HN 0.532 nan 8.270 nan 0.000 0.430 335 A N 1.557 124.278 122.820 -0.165 0.000 1.915 335 A HA -0.208 4.112 4.320 0.000 0.000 0.220 335 A C 2.434 180.038 177.584 0.033 0.000 1.198 335 A CA 1.713 53.650 52.037 -0.167 0.000 0.647 335 A CB -0.834 17.983 19.000 -0.304 0.000 0.825 335 A HN 0.252 nan 8.150 nan 0.000 0.456 336 L N -2.598 118.687 121.223 0.103 0.000 2.056 336 L HA -0.187 4.153 4.340 0.000 0.000 0.207 336 L C 2.594 179.524 176.870 0.100 0.000 1.078 336 L CA 1.840 56.768 54.840 0.147 0.000 0.749 336 L CB -0.642 41.474 42.059 0.096 0.000 0.901 336 L HN 0.620 nan 8.230 nan 0.000 0.433 337 Y N 0.845 121.138 120.300 -0.012 0.000 2.128 337 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 337 Y C 2.846 178.725 175.900 -0.035 0.000 1.154 337 Y CA 1.625 59.689 58.100 -0.059 0.000 1.149 337 Y CB -0.153 38.309 38.460 0.002 0.000 0.976 337 Y HN -0.044 nan 8.280 nan 0.000 0.505 338 R N -0.319 120.233 120.500 0.087 0.000 2.094 338 R HA -0.230 4.110 4.340 0.000 0.000 0.239 338 R C 2.235 178.503 176.300 -0.052 0.000 1.137 338 R CA 1.847 57.949 56.100 0.003 0.000 0.943 338 R CB -0.829 29.470 30.300 -0.002 0.000 0.850 338 R HN 0.442 nan 8.270 nan 0.000 0.433 339 L N 0.695 121.930 121.223 0.019 0.000 2.043 339 L HA -0.161 4.179 4.340 0.000 0.000 0.212 339 L C 2.138 179.021 176.870 0.022 0.000 1.075 339 L CA 2.149 57.023 54.840 0.057 0.000 0.752 339 L CB -0.613 41.547 42.059 0.168 0.000 0.891 339 L HN 0.172 nan 8.230 nan 0.000 0.432 340 A N -1.299 121.493 122.820 -0.046 0.000 2.131 340 A HA -0.183 4.138 4.320 0.000 0.000 0.220 340 A C 1.990 179.494 177.584 -0.134 0.000 1.158 340 A CA 1.514 53.498 52.037 -0.088 0.000 0.665 340 A CB -0.433 18.437 19.000 -0.217 0.000 0.795 340 A HN 0.660 nan 8.150 nan 0.000 0.460 341 Q N 0.094 119.786 119.800 -0.179 0.000 2.424 341 Q HA 0.105 4.445 4.340 0.000 0.000 0.204 341 Q C 0.058 176.023 176.000 -0.059 0.000 0.933 341 Q CA 0.308 56.026 55.803 -0.142 0.000 0.929 341 Q CB -0.086 28.551 28.738 -0.168 0.000 1.037 341 Q HN 0.590 nan 8.270 nan 0.000 0.511 342 K N 1.915 122.294 120.400 -0.035 0.000 2.451 342 K HA -0.018 4.302 4.320 0.000 0.000 0.280 342 K C 1.117 177.714 176.600 -0.005 0.000 1.020 342 K CA -0.104 56.169 56.287 -0.023 0.000 1.008 342 K CB 0.724 33.201 32.500 -0.038 0.000 0.917 342 K HN -0.095 nan 8.250 nan 0.000 0.478 343 K N 1.893 122.287 120.400 -0.009 0.000 1.974 343 K HA -0.188 4.132 4.320 0.000 0.000 0.233 343 K C -1.168 175.443 176.600 0.019 0.000 1.017 343 K CA 1.690 57.977 56.287 0.002 0.000 1.030 343 K CB -1.720 30.778 32.500 -0.004 0.000 0.728 343 K HN 0.628 nan 8.250 nan 0.000 0.455 344 P HA 0.195 nan 4.420 nan 0.000 0.292 344 P C -0.665 176.676 177.300 0.069 0.000 1.300 344 P CA -0.769 62.363 63.100 0.053 0.000 0.900 344 P CB 0.783 32.504 31.700 0.034 0.000 1.139 345 F N 1.419 121.370 119.950 0.003 0.000 2.506 345 F HA 0.380 4.907 4.527 0.000 0.000 0.351 345 F C 0.161 175.943 175.800 -0.030 0.000 1.136 345 F CA 0.869 58.865 58.000 -0.007 0.000 1.298 345 F CB 0.804 39.823 39.000 0.031 0.000 1.145 345 F HN 0.290 nan 8.300 nan 0.000 0.593 346 T N 7.699 121.504 114.554 -1.248 0.000 3.011 346 T HA 0.393 4.743 4.350 0.000 0.000 0.303 346 T C -2.887 171.018 174.700 -1.324 0.000 0.997 346 T CA -1.888 59.634 62.100 -0.964 0.000 1.007 346 T CB 1.102 69.689 68.868 -0.467 0.000 1.017 346 T HN 0.519 nan 8.240 nan 0.000 0.443 347 P HA 0.285 nan 4.420 nan 0.000 0.267 347 P C -0.445 176.598 177.300 -0.429 0.000 1.200 347 P CA -0.090 62.707 63.100 -0.506 0.000 0.772 347 P CB 0.754 32.291 31.700 -0.273 0.000 0.855 348 V N -1.142 118.543 119.914 -0.382 0.000 3.181 348 V HA 0.691 4.811 4.120 0.000 0.000 0.307 348 V C -1.067 174.727 176.094 -0.499 0.000 1.310 348 V CA -1.083 60.922 62.300 -0.491 0.000 1.067 348 V CB 2.289 33.638 31.823 -0.790 0.000 1.081 348 V HN 0.395 nan 8.190 nan 0.000 0.453 349 K N 1.034 121.095 120.400 -0.566 0.000 2.687 349 K HA 0.613 4.933 4.320 0.000 0.000 0.249 349 K C -2.152 174.406 176.600 -0.070 0.000 0.994 349 K CA -0.362 55.609 56.287 -0.526 0.000 0.913 349 K CB 1.768 33.587 32.500 -1.134 0.000 1.202 349 K HN 0.679 nan 8.250 nan 0.000 0.460 350 Y N 1.971 122.418 120.300 0.246 0.000 2.528 350 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 350 Y C -0.053 175.995 175.900 0.245 0.000 1.093 350 Y CA -1.467 56.754 58.100 0.200 0.000 1.134 350 Y CB 1.143 39.622 38.460 0.031 0.000 1.253 350 Y HN 0.513 nan 8.280 nan 0.000 0.478 351 F N -1.132 118.806 119.950 -0.020 0.000 2.693 351 F HA 0.801 5.328 4.527 0.000 0.000 0.309 351 F C -1.382 174.179 175.800 -0.398 0.000 1.129 351 F CA -1.136 56.523 58.000 -0.568 0.000 0.948 351 F CB 1.787 39.922 39.000 -1.441 0.000 1.315 351 F HN 0.453 nan 8.300 nan 0.000 0.447 352 S N 1.908 117.346 115.700 -0.437 0.000 2.560 352 S HA 0.700 5.170 4.470 0.000 0.000 0.283 352 S C -1.694 172.854 174.600 -0.086 0.000 1.141 352 S CA -0.830 57.144 58.200 -0.377 0.000 0.902 352 S CB 1.002 64.014 63.200 -0.313 0.000 1.104 352 S HN 0.903 nan 8.310 nan 0.000 0.454 353 I N 2.313 122.891 120.570 0.013 0.000 2.405 353 I HA 0.585 4.755 4.170 0.000 0.000 0.280 353 I C -0.852 175.308 176.117 0.072 0.000 1.027 353 I CA -0.141 61.215 61.300 0.092 0.000 1.161 353 I CB 1.245 39.360 38.000 0.192 0.000 1.300 353 I HN 0.715 nan 8.210 nan 0.000 0.463 354 D N 3.976 124.400 120.400 0.041 0.000 2.602 354 D HA 0.294 4.934 4.640 0.000 0.000 0.236 354 D C -0.479 175.777 176.300 -0.074 0.000 1.209 354 D CA -0.737 53.279 54.000 0.026 0.000 0.831 354 D CB 2.237 43.062 40.800 0.043 0.000 1.478 354 D HN 0.342 nan 8.370 nan 0.000 0.438 355 R N 1.210 121.600 120.500 -0.182 0.000 2.522 355 R HA 0.406 4.746 4.340 0.000 0.000 0.284 355 R C -0.318 175.731 176.300 -0.418 0.000 1.032 355 R CA -0.171 55.632 56.100 -0.496 0.000 1.049 355 R CB 0.108 30.016 30.300 -0.653 0.000 0.956 355 R HN 0.303 nan 8.270 nan 0.000 0.422 356 V N 1.872 121.405 119.914 -0.635 0.000 3.046 356 V HA 0.713 4.833 4.120 0.000 0.000 0.316 356 V C -1.165 174.389 176.094 -0.899 0.000 1.104 356 V CA -1.041 60.987 62.300 -0.454 0.000 1.006 356 V CB 1.869 33.531 31.823 -0.268 0.000 1.058 356 V HN 0.627 nan 8.190 nan 0.000 0.440 357 F N 1.060 120.797 119.950 -0.356 0.000 2.553 357 F HA 0.712 5.239 4.527 0.000 0.000 0.335 357 F C 0.310 176.029 175.800 -0.136 0.000 1.148 357 F CA -0.623 57.245 58.000 -0.221 0.000 0.963 357 F CB 1.797 40.741 39.000 -0.094 0.000 1.217 357 F HN 0.386 nan 8.300 nan 0.000 0.441 358 R N 1.705 122.125 120.500 -0.134 0.000 2.360 358 R HA 0.237 4.577 4.340 0.000 0.000 0.318 358 R C -0.379 175.743 176.300 -0.297 0.000 0.950 358 R CA -0.637 55.341 56.100 -0.202 0.000 0.837 358 R CB 1.663 31.880 30.300 -0.137 0.000 1.165 358 R HN 0.624 nan 8.270 nan 0.000 0.458 359 N N 3.001 121.244 118.700 -0.761 0.000 2.400 359 N HA -0.029 4.711 4.740 0.000 0.000 0.267 359 N C -0.905 174.402 175.510 -0.338 0.000 1.208 359 N CA 0.291 52.787 53.050 -0.923 0.000 0.951 359 N CB 0.560 38.170 38.487 -1.462 0.000 1.227 359 N HN 0.386 nan 8.380 nan 0.000 0.488 360 E N 2.003 122.125 120.200 -0.129 0.000 2.308 360 E HA 0.125 4.475 4.350 0.000 0.000 0.275 360 E C -0.422 176.198 176.600 0.034 0.000 0.890 360 E CA -0.654 55.728 56.400 -0.030 0.000 0.754 360 E CB 1.749 31.451 29.700 0.003 0.000 1.207 360 E HN 0.573 nan 8.360 nan 0.000 0.426 361 T N -0.325 114.256 114.554 0.044 0.000 2.940 361 T HA 0.220 4.570 4.350 0.000 0.000 0.309 361 T C 0.947 175.697 174.700 0.085 0.000 1.056 361 T CA -0.452 61.690 62.100 0.070 0.000 1.137 361 T CB 0.146 69.050 68.868 0.061 0.000 0.976 361 T HN 0.306 nan 8.240 nan 0.000 0.547 362 L N 4.232 125.518 121.223 0.105 0.000 2.600 362 L HA 0.246 4.586 4.340 0.000 0.000 0.278 362 L C 0.920 177.872 176.870 0.136 0.000 1.139 362 L CA -0.004 54.916 54.840 0.134 0.000 0.933 362 L CB -0.574 41.568 42.059 0.138 0.000 1.266 362 L HN 0.930 nan 8.230 nan 0.000 0.471 363 D N 2.271 122.767 120.400 0.160 0.000 2.326 363 D HA 0.065 4.705 4.640 0.000 0.000 0.095 363 D C 0.103 176.524 176.300 0.201 0.000 1.442 363 D CA -0.145 53.945 54.000 0.149 0.000 1.342 363 D CB 0.444 41.300 40.800 0.093 0.000 2.455 363 D HN 0.301 nan 8.370 nan 0.000 0.200 364 A N 0.312 123.205 122.820 0.121 0.000 2.301 364 A HA 0.621 4.941 4.320 0.000 0.000 0.298 364 A C 0.715 178.284 177.584 -0.024 0.000 1.185 364 A CA 0.891 52.986 52.037 0.097 0.000 0.830 364 A CB 0.601 19.635 19.000 0.056 0.000 1.112 364 A HN 0.579 nan 8.150 nan 0.000 0.508 365 T N 1.614 116.042 114.554 -0.210 0.000 10.376 365 T HA -0.337 4.013 4.350 0.000 0.000 0.366 365 T C 0.871 175.003 174.700 -0.947 0.000 1.790 365 T CA 2.844 64.645 62.100 -0.498 0.000 2.837 365 T CB -2.360 66.403 68.868 -0.175 0.000 2.485 365 T HN 2.311 nan 8.240 nan 0.000 0.947 366 H N 0.584 119.699 119.070 0.075 0.000 3.427 366 H HA -0.187 4.369 4.556 0.000 0.000 0.265 366 H C 0.432 175.820 175.328 0.100 0.000 1.033 366 H CA 1.576 57.672 56.048 0.080 0.000 1.207 366 H CB -2.152 27.652 29.762 0.069 0.000 1.286 366 H HN 0.886 nan 8.280 nan 0.000 0.320 367 L N -4.999 116.266 121.223 0.070 0.000 2.194 367 L HA 0.933 5.273 4.340 0.000 0.000 0.248 367 L C 0.301 177.237 176.870 0.110 0.000 1.071 367 L CA -0.972 53.949 54.840 0.135 0.000 0.901 367 L CB 1.666 43.830 42.059 0.175 0.000 1.497 367 L HN 0.101 nan 8.230 nan 0.000 0.442 368 A N -0.477 122.385 122.820 0.070 0.000 2.622 368 A HA 0.460 4.781 4.320 0.000 0.000 0.283 368 A C -0.102 177.377 177.584 -0.175 0.000 0.998 368 A CA -0.155 51.898 52.037 0.027 0.000 0.985 368 A CB 0.215 19.352 19.000 0.229 0.000 1.236 368 A HN 0.787 nan 8.150 nan 0.000 0.559 369 E N 0.176 120.201 120.200 -0.292 0.000 2.378 369 E HA 0.490 4.840 4.350 0.000 0.000 0.282 369 E C -1.626 174.745 176.600 -0.383 0.000 0.910 369 E CA -0.390 55.659 56.400 -0.584 0.000 0.816 369 E CB 1.405 30.823 29.700 -0.471 0.000 1.359 369 E HN 0.445 nan 8.360 nan 0.000 0.397 370 F N -1.311 118.445 119.950 -0.322 0.000 2.650 370 F HA 0.569 5.096 4.527 0.000 0.000 0.320 370 F C -0.610 175.036 175.800 -0.255 0.000 1.091 370 F CA -1.395 56.511 58.000 -0.158 0.000 0.962 370 F CB 0.638 39.607 39.000 -0.051 0.000 1.363 370 F HN 0.141 nan 8.300 nan 0.000 0.482 371 H N 0.697 119.858 119.070 0.152 0.000 2.652 371 H HA 0.380 4.936 4.556 0.000 0.000 0.298 371 H C -0.724 174.663 175.328 0.098 0.000 1.076 371 H CA -0.420 55.663 56.048 0.059 0.000 1.360 371 H CB 1.031 30.793 29.762 0.001 0.000 1.421 371 H HN 0.642 nan 8.280 nan 0.000 0.464 372 Q N 4.218 124.113 119.800 0.157 0.000 2.322 372 Q HA 0.391 4.731 4.340 0.000 0.000 0.265 372 Q C -0.730 175.302 176.000 0.054 0.000 0.985 372 Q CA -0.985 54.893 55.803 0.124 0.000 0.849 372 Q CB 1.269 30.109 28.738 0.170 0.000 1.274 372 Q HN 0.808 nan 8.270 nan 0.000 0.449 373 I N 0.904 121.484 120.570 0.016 0.000 2.437 373 I HA 0.641 4.811 4.170 0.000 0.000 0.298 373 I C -1.153 174.929 176.117 -0.058 0.000 0.984 373 I CA -0.489 60.822 61.300 0.019 0.000 1.214 373 I CB 1.788 39.838 38.000 0.082 0.000 1.365 373 I HN 0.751 nan 8.210 nan 0.000 0.469 374 E N 4.193 124.299 120.200 -0.156 0.000 2.292 374 E HA 0.697 5.047 4.350 0.000 0.000 0.272 374 E C -1.250 175.012 176.600 -0.564 0.000 0.881 374 E CA -0.917 55.287 56.400 -0.327 0.000 0.754 374 E CB 2.161 31.745 29.700 -0.193 0.000 1.201 374 E HN 0.978 nan 8.360 nan 0.000 0.425 375 G N 1.700 109.922 108.800 -0.963 0.000 2.513 375 G HA2 0.569 4.529 3.960 0.000 0.000 0.317 375 G HA3 0.569 4.529 3.960 0.000 0.000 0.317 375 G C -1.495 173.098 174.900 -0.511 0.000 1.277 375 G CA -0.542 43.911 45.100 -1.078 0.000 0.955 375 G HN 0.422 nan 8.290 nan 0.000 0.484 376 V N 2.246 122.205 119.914 0.074 0.000 2.760 376 V HA 0.785 4.905 4.120 0.000 0.000 0.309 376 V C -1.297 175.014 176.094 0.362 0.000 1.077 376 V CA -0.584 61.867 62.300 0.251 0.000 0.910 376 V CB 2.036 34.014 31.823 0.258 0.000 1.008 376 V HN 0.615 nan 8.190 nan 0.000 0.424 377 V N 5.779 125.863 119.914 0.282 0.000 2.531 377 V HA 0.898 5.018 4.120 0.000 0.000 0.301 377 V C 0.149 176.288 176.094 0.075 0.000 1.034 377 V CA 0.059 62.435 62.300 0.127 0.000 0.865 377 V CB 1.676 33.598 31.823 0.164 0.000 0.995 377 V HN 1.276 nan 8.190 nan 0.000 0.424 378 A N 3.416 126.239 122.820 0.006 0.000 2.340 378 A HA 0.820 5.140 4.320 0.000 0.000 0.297 378 A C -0.869 176.783 177.584 0.113 0.000 1.195 378 A CA -0.286 51.805 52.037 0.090 0.000 0.769 378 A CB 1.129 20.220 19.000 0.152 0.000 1.163 378 A HN 0.756 nan 8.150 nan 0.000 0.472 379 D N 0.042 120.488 120.400 0.076 0.000 2.895 379 D HA 0.344 4.984 4.640 0.000 0.000 0.320 379 D C -0.917 175.393 176.300 0.016 0.000 1.249 379 D CA -0.368 53.643 54.000 0.018 0.000 0.997 379 D CB 0.884 41.646 40.800 -0.062 0.000 1.430 379 D HN 0.645 nan 8.370 nan 0.000 0.558 380 H N -0.767 118.334 119.070 0.051 0.000 2.517 380 H HA 0.484 5.040 4.556 0.000 0.000 0.317 380 H C 0.581 175.920 175.328 0.018 0.000 1.080 380 H CA -0.054 55.996 56.048 0.004 0.000 1.301 380 H CB 1.397 31.169 29.762 0.017 0.000 1.425 380 H HN 0.577 nan 8.280 nan 0.000 0.471 381 G N 3.766 112.652 108.800 0.144 0.000 2.295 381 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 381 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 381 G C -0.064 174.945 174.900 0.181 0.000 1.055 381 G CA -0.236 44.935 45.100 0.118 0.000 0.922 381 G HN 0.476 nan 8.290 nan 0.000 0.503 382 L N 0.813 122.141 121.223 0.176 0.000 2.397 382 L HA 0.547 4.887 4.340 0.000 0.000 0.271 382 L C 1.366 178.386 176.870 0.250 0.000 1.148 382 L CA 0.195 55.234 54.840 0.332 0.000 0.825 382 L CB 1.000 43.156 42.059 0.162 0.000 1.117 382 L HN 0.481 nan 8.230 nan 0.000 0.456 383 T N -0.751 113.934 114.554 0.218 0.000 2.949 383 T HA 0.279 4.629 4.350 0.000 0.000 0.287 383 T C 0.717 175.364 174.700 -0.089 0.000 1.034 383 T CA -0.884 61.164 62.100 -0.086 0.000 1.018 383 T CB 1.568 70.256 68.868 -0.299 0.000 1.135 383 T HN 0.398 nan 8.240 nan 0.000 0.532 384 L N 1.663 122.819 121.223 -0.111 0.000 2.127 384 L HA 0.144 4.484 4.340 0.000 0.000 0.211 384 L C 2.474 179.230 176.870 -0.190 0.000 1.089 384 L CA 2.509 57.272 54.840 -0.130 0.000 0.757 384 L CB -1.282 40.697 42.059 -0.133 0.000 0.899 384 L HN 0.995 nan 8.230 nan 0.000 0.434 385 G N -2.015 106.651 108.800 -0.224 0.000 2.422 385 G HA2 -0.290 3.671 3.960 0.000 0.000 0.218 385 G HA3 -0.290 3.671 3.960 0.000 0.000 0.218 385 G C 1.363 176.163 174.900 -0.167 0.000 1.146 385 G CA 1.081 46.037 45.100 -0.240 0.000 0.769 385 G HN 0.605 nan 8.290 nan 0.000 0.547 386 H N -0.734 118.283 119.070 -0.087 0.000 2.321 386 H HA 0.032 4.588 4.556 0.000 0.000 0.300 386 H C 2.507 177.785 175.328 -0.083 0.000 1.087 386 H CA 0.697 56.709 56.048 -0.060 0.000 1.319 386 H CB 0.002 29.748 29.762 -0.027 0.000 1.379 386 H HN 0.128 nan 8.280 nan 0.000 0.501 387 L N 0.743 121.986 121.223 0.033 0.000 2.013 387 L HA -0.251 4.089 4.340 0.000 0.000 0.212 387 L C 2.041 178.813 176.870 -0.164 0.000 1.073 387 L CA 1.832 56.642 54.840 -0.051 0.000 0.753 387 L CB -0.618 41.401 42.059 -0.065 0.000 0.890 387 L HN 0.447 nan 8.230 nan 0.000 0.432 388 M N -0.755 118.680 119.600 -0.275 0.000 2.067 388 M HA -0.150 4.330 4.480 0.000 0.000 0.260 388 M C 2.170 178.402 176.300 -0.113 0.000 1.069 388 M CA 1.915 56.957 55.300 -0.430 0.000 1.117 388 M CB -0.926 31.254 32.600 -0.700 0.000 1.334 388 M HN 0.381 nan 8.290 nan 0.000 0.407 389 G N -0.266 108.498 108.800 -0.060 0.000 2.446 389 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 389 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 389 G C 1.444 176.349 174.900 0.009 0.000 1.168 389 G CA 1.167 46.277 45.100 0.017 0.000 0.771 389 G HN 0.330 nan 8.290 nan 0.000 0.551 390 V N 0.935 120.828 119.914 -0.035 0.000 2.295 390 V HA -0.146 3.974 4.120 0.000 0.000 0.246 390 V C 2.928 178.879 176.094 -0.239 0.000 1.049 390 V CA 1.569 63.811 62.300 -0.097 0.000 1.024 390 V CB -0.540 31.215 31.823 -0.113 0.000 0.648 390 V HN 0.347 nan 8.190 nan 0.000 0.447 391 L N -0.363 120.677 121.223 -0.306 0.000 2.043 391 L HA -0.250 4.090 4.340 0.000 0.000 0.212 391 L C 2.777 179.719 176.870 0.120 0.000 1.075 391 L CA 2.074 56.762 54.840 -0.254 0.000 0.752 391 L CB -0.577 41.496 42.059 0.024 0.000 0.891 391 L HN 0.294 nan 8.230 nan 0.000 0.432 392 R N 0.086 120.689 120.500 0.173 0.000 2.073 392 R HA -0.226 4.114 4.340 0.000 0.000 0.234 392 R C 2.205 178.584 176.300 0.132 0.000 1.134 392 R CA 1.717 57.940 56.100 0.205 0.000 0.952 392 R CB -0.043 30.362 30.300 0.176 0.000 0.850 392 R HN 0.182 nan 8.270 nan 0.000 0.433 393 E N -0.181 120.058 120.200 0.064 0.000 2.077 393 E HA -0.188 4.162 4.350 0.000 0.000 0.193 393 E C 1.505 178.099 176.600 -0.011 0.000 0.989 393 E CA 1.353 57.770 56.400 0.028 0.000 0.800 393 E CB -0.323 29.394 29.700 0.029 0.000 0.746 393 E HN 0.361 nan 8.360 nan 0.000 0.452 394 F N -0.421 119.391 119.950 -0.231 0.000 2.051 394 F HA -0.138 4.389 4.527 0.000 0.000 0.296 394 F C 1.679 177.262 175.800 -0.362 0.000 1.122 394 F CA 1.477 59.243 58.000 -0.389 0.000 1.201 394 F CB -0.462 38.165 39.000 -0.622 0.000 0.978 394 F HN 0.022 nan 8.300 nan 0.000 0.472 395 F N 0.051 120.104 119.950 0.172 0.000 2.641 395 F HA -0.128 4.399 4.527 0.000 0.000 0.298 395 F C 2.230 177.993 175.800 -0.062 0.000 1.146 395 F CA 1.190 59.229 58.000 0.065 0.000 1.464 395 F CB -0.636 38.451 39.000 0.146 0.000 1.101 395 F HN -0.029 nan 8.300 nan 0.000 0.585 396 T N -0.806 113.777 114.554 0.049 0.000 2.937 396 T HA -0.075 4.275 4.350 0.000 0.000 0.260 396 T C 1.694 176.337 174.700 -0.095 0.000 1.051 396 T CA 0.731 62.832 62.100 0.003 0.000 1.141 396 T CB -0.035 68.838 68.868 0.007 0.000 0.879 396 T HN 0.170 nan 8.240 nan 0.000 0.459 397 K N 0.706 120.981 120.400 -0.208 0.000 2.555 397 K HA 0.145 4.465 4.320 0.000 0.000 0.193 397 K C 0.749 177.138 176.600 -0.353 0.000 1.032 397 K CA 0.301 56.421 56.287 -0.279 0.000 1.004 397 K CB 0.100 32.383 32.500 -0.361 0.000 0.804 397 K HN 0.133 nan 8.250 nan 0.000 0.496 398 L N -0.403 120.637 121.223 -0.305 0.000 2.766 398 L HA 0.238 4.578 4.340 0.000 0.000 0.242 398 L C 0.414 177.227 176.870 -0.096 0.000 1.136 398 L CA 0.402 55.079 54.840 -0.271 0.000 0.933 398 L CB 0.581 42.501 42.059 -0.231 0.000 1.241 398 L HN 0.284 nan 8.230 nan 0.000 0.522 399 G N 1.304 110.063 108.800 -0.068 0.000 2.417 399 G HA2 -0.233 3.727 3.960 0.000 0.000 0.291 399 G HA3 -0.233 3.727 3.960 0.000 0.000 0.291 399 G C -0.181 174.730 174.900 0.018 0.000 1.094 399 G CA 0.367 45.451 45.100 -0.026 0.000 1.146 399 G HN 0.239 nan 8.290 nan 0.000 0.519 400 I N -0.415 120.187 120.570 0.053 0.000 2.644 400 I HA 0.419 4.589 4.170 0.000 0.000 0.291 400 I C 0.688 176.847 176.117 0.071 0.000 1.180 400 I CA -0.765 60.575 61.300 0.067 0.000 1.040 400 I CB 2.254 40.315 38.000 0.102 0.000 1.255 400 I HN 0.081 nan 8.210 nan 0.000 0.422 401 T N 1.181 115.768 114.554 0.055 0.000 2.954 401 T HA 0.077 4.428 4.350 0.000 0.000 0.252 401 T C 0.598 175.346 174.700 0.080 0.000 0.983 401 T CA -0.046 62.093 62.100 0.065 0.000 0.941 401 T CB 0.249 69.152 68.868 0.057 0.000 1.141 401 T HN 0.416 nan 8.240 nan 0.000 0.500 402 Q N 2.172 122.027 119.800 0.091 0.000 2.613 402 Q HA 0.282 4.622 4.340 0.000 0.000 0.228 402 Q C -0.763 175.362 176.000 0.208 0.000 1.318 402 Q CA 0.327 56.228 55.803 0.163 0.000 0.907 402 Q CB -0.377 28.420 28.738 0.098 0.000 1.593 402 Q HN 0.496 nan 8.270 nan 0.000 0.559 403 L N 2.428 123.711 121.223 0.101 0.000 2.313 403 L HA 0.492 4.832 4.340 0.000 0.000 0.283 403 L C 0.064 176.740 176.870 -0.322 0.000 1.013 403 L CA -0.380 54.378 54.840 -0.138 0.000 0.816 403 L CB 1.416 43.320 42.059 -0.258 0.000 1.236 403 L HN 0.265 nan 8.230 nan 0.000 0.419 404 R N 3.081 123.280 120.500 -0.501 0.000 2.574 404 R HA 0.512 4.852 4.340 0.000 0.000 0.288 404 R C -1.462 174.398 176.300 -0.732 0.000 1.004 404 R CA -0.593 55.127 56.100 -0.634 0.000 0.895 404 R CB 2.182 31.967 30.300 -0.859 0.000 1.191 404 R HN 0.290 nan 8.270 nan 0.000 0.444 405 F N 1.834 121.625 119.950 -0.265 0.000 2.399 405 F HA 0.482 5.009 4.527 0.000 0.000 0.328 405 F C 0.506 176.089 175.800 -0.362 0.000 1.084 405 F CA -0.490 57.322 58.000 -0.313 0.000 1.053 405 F CB 1.236 40.118 39.000 -0.196 0.000 1.209 405 F HN 0.159 nan 8.300 nan 0.000 0.502 406 K N 2.830 123.075 120.400 -0.257 0.000 2.464 406 K HA 0.530 4.850 4.320 0.000 0.000 0.253 406 K C -3.141 173.380 176.600 -0.132 0.000 0.933 406 K CA -2.047 54.093 56.287 -0.244 0.000 0.801 406 K CB 2.323 34.564 32.500 -0.432 0.000 1.271 406 K HN 0.173 nan 8.250 nan 0.000 0.430 407 P HA 0.149 nan 4.420 nan 0.000 0.269 407 P C -1.293 176.010 177.300 0.006 0.000 1.215 407 P CA -0.083 63.006 63.100 -0.018 0.000 0.780 407 P CB 1.215 32.913 31.700 -0.004 0.000 0.898 408 A N 1.596 124.442 122.820 0.044 0.000 2.524 408 A HA 0.698 5.018 4.320 0.000 0.000 0.303 408 A C -2.081 175.605 177.584 0.170 0.000 1.195 408 A CA -0.270 51.821 52.037 0.088 0.000 0.651 408 A CB 0.830 19.865 19.000 0.058 0.000 1.323 408 A HN 0.417 nan 8.150 nan 0.000 0.479 409 Y N 1.394 121.707 120.300 0.021 0.000 2.421 409 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 409 Y C -1.447 174.446 175.900 -0.012 0.000 0.996 409 Y CA -1.494 56.616 58.100 0.016 0.000 1.046 409 Y CB 1.836 40.317 38.460 0.035 0.000 1.226 409 Y HN 0.627 nan 8.280 nan 0.000 0.445 410 N N 7.445 125.666 118.700 -0.799 0.000 2.397 410 N HA 0.273 5.013 4.740 0.000 0.000 0.291 410 N C -2.569 172.278 175.510 -1.105 0.000 1.065 410 N CA -1.714 50.782 53.050 -0.925 0.000 0.884 410 N CB 2.530 40.675 38.487 -0.571 0.000 1.551 410 N HN 0.325 nan 8.380 nan 0.000 0.487 411 P HA -0.127 nan 4.420 nan 0.000 0.217 411 P C 0.141 177.368 177.300 -0.122 0.000 1.148 411 P CA 1.508 64.310 63.100 -0.496 0.000 0.828 411 P CB -0.040 31.409 31.700 -0.418 0.000 0.783 412 Y N -1.634 118.716 120.300 0.084 0.000 2.801 412 Y HA 0.531 5.081 4.550 0.000 0.000 0.318 412 Y C -0.185 175.868 175.900 0.255 0.000 1.073 412 Y CA -1.405 56.823 58.100 0.212 0.000 1.360 412 Y CB -1.283 37.306 38.460 0.215 0.000 1.220 412 Y HN -0.204 nan 8.280 nan 0.000 0.536 413 T N -3.011 111.669 114.554 0.210 0.000 3.071 413 T HA 0.298 4.649 4.350 0.000 0.000 0.311 413 T C 0.208 174.979 174.700 0.118 0.000 1.042 413 T CA -0.802 61.403 62.100 0.176 0.000 1.028 413 T CB 2.038 70.963 68.868 0.095 0.000 1.068 413 T HN 0.412 nan 8.240 nan 0.000 0.451 414 E N 2.558 122.820 120.200 0.104 0.000 1.992 414 E HA 0.021 4.371 4.350 0.000 0.000 0.202 414 E C -1.705 174.937 176.600 0.070 0.000 1.007 414 E CA 0.378 56.826 56.400 0.080 0.000 0.857 414 E CB -1.624 28.108 29.700 0.052 0.000 0.796 414 E HN 0.453 nan 8.360 nan 0.000 0.486 415 P HA 0.231 nan 4.420 nan 0.000 0.285 415 P C -1.359 175.956 177.300 0.025 0.000 1.269 415 P CA -0.392 62.725 63.100 0.029 0.000 0.844 415 P CB 1.811 33.509 31.700 -0.003 0.000 1.094 416 S N 1.080 116.797 115.700 0.029 0.000 2.540 416 S HA 0.850 5.320 4.470 0.000 0.000 0.275 416 S C -0.645 173.963 174.600 0.014 0.000 1.123 416 S CA -0.832 57.381 58.200 0.021 0.000 0.907 416 S CB 1.228 64.442 63.200 0.023 0.000 1.081 416 S HN 0.507 nan 8.310 nan 0.000 0.476 417 M N -0.141 119.465 119.600 0.011 0.000 2.470 417 M HA 0.703 5.183 4.480 0.000 0.000 0.285 417 M C -1.479 174.828 176.300 0.012 0.000 1.213 417 M CA -0.635 54.664 55.300 -0.001 0.000 0.901 417 M CB 1.847 34.441 32.600 -0.010 0.000 1.718 417 M HN 0.446 nan 8.290 nan 0.000 0.469 418 E N 1.255 121.406 120.200 -0.082 0.000 2.231 418 E HA 0.622 4.973 4.350 0.000 0.000 0.277 418 E C -1.298 175.125 176.600 -0.295 0.000 0.999 418 E CA -0.881 55.431 56.400 -0.147 0.000 0.827 418 E CB 2.441 32.016 29.700 -0.209 0.000 1.101 418 E HN 0.543 nan 8.360 nan 0.000 0.393 419 V N 4.434 124.260 119.914 -0.146 0.000 2.398 419 V HA 0.379 4.499 4.120 0.000 0.000 0.286 419 V C -0.494 175.546 176.094 -0.089 0.000 1.026 419 V CA -0.500 61.677 62.300 -0.204 0.000 0.868 419 V CB 0.358 32.164 31.823 -0.029 0.000 0.982 419 V HN 0.567 nan 8.190 nan 0.000 0.443 420 F N 1.963 121.771 119.950 -0.236 0.000 2.523 420 F HA 0.698 5.225 4.527 0.000 0.000 0.329 420 F C 0.594 176.393 175.800 -0.001 0.000 1.061 420 F CA -0.694 57.257 58.000 -0.083 0.000 0.967 420 F CB 2.330 41.316 39.000 -0.022 0.000 1.218 420 F HN 0.485 nan 8.300 nan 0.000 0.480 421 S N 0.676 116.580 115.700 0.341 0.000 2.599 421 S HA 0.370 4.840 4.470 0.000 0.000 0.287 421 S C -0.186 174.466 174.600 0.087 0.000 1.105 421 S CA -0.523 57.803 58.200 0.209 0.000 0.899 421 S CB 1.363 64.574 63.200 0.019 0.000 1.100 421 S HN 0.691 nan 8.310 nan 0.000 0.482 422 Y N 1.783 121.848 120.300 -0.391 0.000 2.769 422 Y HA 0.133 4.683 4.550 0.000 0.000 0.230 422 Y C 1.077 176.770 175.900 -0.344 0.000 0.966 422 Y CA 1.095 58.729 58.100 -0.777 0.000 0.993 422 Y CB -0.027 37.943 38.460 -0.817 0.000 1.064 422 Y HN 0.839 nan 8.280 nan 0.000 0.468 423 H N -0.386 118.541 119.070 -0.237 0.000 2.907 423 H HA 0.310 4.866 4.556 0.000 0.000 0.361 423 H C -1.353 173.866 175.328 -0.180 0.000 1.194 423 H CA -0.730 55.165 56.048 -0.256 0.000 1.152 423 H CB 1.973 31.481 29.762 -0.424 0.000 1.867 423 H HN 0.447 nan 8.280 nan 0.000 0.561 424 Q N 0.648 120.155 119.800 -0.488 0.000 1.930 424 Q HA 0.398 4.738 4.340 0.000 0.000 0.190 424 Q C 0.657 176.484 176.000 -0.288 0.000 0.766 424 Q CA 0.216 55.739 55.803 -0.467 0.000 0.931 424 Q CB 0.928 29.539 28.738 -0.212 0.000 1.227 424 Q HN 1.004 nan 8.270 nan 0.000 0.417 425 G N 0.243 108.965 108.800 -0.129 0.000 4.259 425 G HA2 -0.116 3.844 3.960 0.000 0.000 0.131 425 G HA3 -0.116 3.844 3.960 0.000 0.000 0.131 425 G C 0.400 175.343 174.900 0.071 0.000 2.033 425 G CA -0.082 45.035 45.100 0.028 0.000 0.934 425 G HN 0.033 nan 8.290 nan 0.000 0.285 426 L N 1.767 123.002 121.223 0.020 0.000 2.230 426 L HA -0.033 4.307 4.340 0.000 0.000 0.217 426 L C 1.777 178.643 176.870 -0.006 0.000 1.090 426 L CA 2.402 57.246 54.840 0.007 0.000 0.771 426 L CB -0.674 41.385 42.059 0.000 0.000 0.892 426 L HN 0.599 nan 8.230 nan 0.000 0.438 427 K N -1.586 118.811 120.400 -0.005 0.000 3.130 427 K HA -0.251 4.069 4.320 0.000 0.000 0.282 427 K C 0.347 176.894 176.600 -0.088 0.000 1.145 427 K CA 0.949 57.104 56.287 -0.220 0.000 0.831 427 K CB -0.893 31.426 32.500 -0.303 0.000 1.226 427 K HN 0.232 nan 8.250 nan 0.000 0.478 428 K N -0.474 119.944 120.400 0.030 0.000 2.439 428 K HA 0.434 4.754 4.320 0.000 0.000 0.260 428 K C -1.524 175.046 176.600 -0.050 0.000 1.032 428 K CA -0.805 55.522 56.287 0.067 0.000 0.882 428 K CB 0.629 33.172 32.500 0.071 0.000 1.420 428 K HN 0.124 nan 8.250 nan 0.000 0.455 429 W N 2.167 123.447 121.300 -0.033 0.000 2.304 429 W HA 0.380 5.040 4.660 0.000 0.000 0.313 429 W C -0.047 176.263 176.519 -0.348 0.000 1.323 429 W CA -0.421 56.813 57.345 -0.185 0.000 1.223 429 W CB 0.466 29.757 29.460 -0.282 0.000 1.237 429 W HN 0.171 nan 8.180 nan 0.000 0.535 430 V N 0.326 120.187 119.914 -0.089 0.000 2.680 430 V HA 0.413 4.534 4.120 0.000 0.000 0.309 430 V C -0.190 175.819 176.094 -0.141 0.000 1.052 430 V CA -1.645 60.550 62.300 -0.175 0.000 0.908 430 V CB 1.675 33.465 31.823 -0.055 0.000 1.001 430 V HN 0.598 nan 8.190 nan 0.000 0.431 431 E N 2.049 122.180 120.200 -0.115 0.000 2.324 431 E HA 0.275 4.625 4.350 0.000 0.000 0.271 431 E C 0.474 177.192 176.600 0.198 0.000 1.028 431 E CA 0.161 56.741 56.400 0.300 0.000 0.890 431 E CB 1.830 31.775 29.700 0.408 0.000 1.004 431 E HN 1.000 nan 8.360 nan 0.000 0.431 432 V N 1.487 121.509 119.914 0.181 0.000 3.605 432 V HA 0.521 4.641 4.120 0.000 0.000 0.284 432 V C 0.286 176.520 176.094 0.233 0.000 1.386 432 V CA 0.800 63.156 62.300 0.093 0.000 1.053 432 V CB 0.391 32.106 31.823 -0.181 0.000 0.857 432 V HN 0.607 nan 8.190 nan 0.000 0.436 433 G N 0.523 109.469 108.800 0.243 0.000 2.442 433 G HA2 0.280 4.240 3.960 0.000 0.000 0.296 433 G HA3 0.280 4.240 3.960 0.000 0.000 0.296 433 G C -2.136 172.916 174.900 0.254 0.000 1.564 433 G CA -0.457 44.849 45.100 0.344 0.000 0.828 433 G HN 0.286 nan 8.290 nan 0.000 0.571 434 N N -0.414 118.430 118.700 0.240 0.000 2.361 434 N HA 0.778 5.518 4.740 0.000 0.000 0.302 434 N C -0.167 175.469 175.510 0.210 0.000 1.074 434 N CA 0.226 53.385 53.050 0.180 0.000 0.850 434 N CB 2.252 40.827 38.487 0.147 0.000 1.228 434 N HN 1.042 nan 8.380 nan 0.000 0.491 435 S N 1.091 116.890 115.700 0.165 0.000 2.656 435 S HA 0.911 5.381 4.470 0.000 0.000 0.273 435 S C -0.278 174.365 174.600 0.072 0.000 1.168 435 S CA -0.396 57.901 58.200 0.162 0.000 0.817 435 S CB 1.655 64.981 63.200 0.210 0.000 1.146 435 S HN 0.760 nan 8.310 nan 0.000 0.475 436 G N -0.755 108.056 108.800 0.018 0.000 2.578 436 G HA2 0.563 4.524 3.960 0.000 0.000 0.302 436 G HA3 0.563 4.524 3.960 0.000 0.000 0.302 436 G C -1.796 173.045 174.900 -0.099 0.000 1.243 436 G CA -0.076 45.009 45.100 -0.025 0.000 0.843 436 G HN 1.529 nan 8.290 nan 0.000 0.486 437 V N 1.118 120.984 119.914 -0.081 0.000 2.554 437 V HA 0.306 4.426 4.120 0.000 0.000 0.258 437 V C -0.188 175.922 176.094 0.027 0.000 0.919 437 V CA -0.594 61.658 62.300 -0.080 0.000 0.910 437 V CB -0.231 31.585 31.823 -0.011 0.000 1.100 437 V HN 0.650 nan 8.190 nan 0.000 0.491 438 F N 2.025 122.042 119.950 0.111 0.000 2.068 438 F HA -0.231 4.296 4.527 0.000 0.000 0.455 438 F C 1.507 177.344 175.800 0.061 0.000 0.810 438 F CA 0.385 58.449 58.000 0.107 0.000 1.041 438 F CB 0.264 39.312 39.000 0.079 0.000 0.812 438 F HN 0.430 nan 8.300 nan 0.000 0.522 439 R N 6.238 126.900 120.500 0.271 0.000 2.694 439 R HA 0.031 4.371 4.340 0.000 0.000 0.268 439 R C -1.303 175.001 176.300 0.007 0.000 1.061 439 R CA -1.083 55.074 56.100 0.095 0.000 1.133 439 R CB 0.004 30.325 30.300 0.034 0.000 1.020 439 R HN 0.365 nan 8.270 nan 0.000 0.475 440 P HA -0.163 nan 4.420 nan 0.000 0.223 440 P C 0.235 177.427 177.300 -0.180 0.000 1.151 440 P CA 1.224 64.267 63.100 -0.094 0.000 0.787 440 P CB 0.185 31.842 31.700 -0.073 0.000 0.788 441 E N -0.582 119.430 120.200 -0.312 0.000 2.516 441 E HA -0.094 4.256 4.350 0.000 0.000 0.199 441 E C 1.865 178.212 176.600 -0.422 0.000 1.069 441 E CA 0.451 56.549 56.400 -0.503 0.000 0.876 441 E CB -0.567 28.387 29.700 -1.245 0.000 0.843 441 E HN 0.354 nan 8.360 nan 0.000 0.530 442 M N 0.351 119.812 119.600 -0.230 0.000 2.718 442 M HA 0.073 4.554 4.480 0.000 0.000 0.259 442 M C 1.831 178.120 176.300 -0.018 0.000 1.240 442 M CA 0.516 55.783 55.300 -0.056 0.000 1.210 442 M CB 0.259 32.857 32.600 -0.004 0.000 1.281 442 M HN 0.059 nan 8.290 nan 0.000 0.515 443 L N 0.573 121.762 121.223 -0.058 0.000 2.034 443 L HA -0.113 4.228 4.340 0.000 0.000 0.203 443 L C 2.391 179.184 176.870 -0.128 0.000 1.074 443 L CA 0.912 55.716 54.840 -0.059 0.000 0.748 443 L CB -0.943 41.096 42.059 -0.034 0.000 0.905 443 L HN 0.324 nan 8.230 nan 0.000 0.439 444 L N 0.349 121.418 121.223 -0.257 0.000 2.051 444 L HA -0.189 4.152 4.340 0.000 0.000 0.214 444 L C -0.198 176.321 176.870 -0.584 0.000 1.076 444 L CA 1.555 56.088 54.840 -0.513 0.000 0.758 444 L CB -1.996 39.574 42.059 -0.814 0.000 0.890 444 L HN 0.295 nan 8.230 nan 0.000 0.433 445 P HA -0.159 nan 4.420 nan 0.000 0.226 445 P C 1.591 179.068 177.300 0.295 0.000 1.153 445 P CA 1.429 64.566 63.100 0.062 0.000 0.777 445 P CB 0.012 31.901 31.700 0.314 0.000 0.794 446 M N -1.598 118.102 119.600 0.167 0.000 2.394 446 M HA 0.117 4.597 4.480 0.000 0.000 0.264 446 M C 1.416 177.637 176.300 -0.131 0.000 1.073 446 M CA 1.558 56.852 55.300 -0.011 0.000 1.111 446 M CB -0.526 32.041 32.600 -0.055 0.000 1.401 446 M HN 0.103 nan 8.290 nan 0.000 0.448 447 G N 0.911 109.649 108.800 -0.103 0.000 2.168 447 G HA2 -0.159 3.801 3.960 0.000 0.000 0.197 447 G HA3 -0.159 3.801 3.960 0.000 0.000 0.197 447 G C -0.020 174.807 174.900 -0.122 0.000 0.997 447 G CA -0.594 44.438 45.100 -0.115 0.000 0.658 447 G HN 0.306 nan 8.290 nan 0.000 0.513 448 L N 2.339 123.483 121.223 -0.132 0.000 2.452 448 L HA 0.367 4.707 4.340 0.000 0.000 0.267 448 L C -0.948 175.825 176.870 -0.161 0.000 1.188 448 L CA -1.651 53.113 54.840 -0.127 0.000 0.821 448 L CB 0.470 42.456 42.059 -0.121 0.000 1.102 448 L HN 0.037 nan 8.230 nan 0.000 0.470 449 P HA 0.045 nan 4.420 nan 0.000 0.272 449 P C -0.295 176.896 177.300 -0.182 0.000 1.223 449 P CA -0.252 62.743 63.100 -0.175 0.000 0.784 449 P CB 0.727 32.315 31.700 -0.187 0.000 0.923 450 E N 0.977 121.093 120.200 -0.141 0.000 2.268 450 E HA -0.140 4.210 4.350 0.000 0.000 0.195 450 E C 1.451 177.979 176.600 -0.121 0.000 0.995 450 E CA 0.756 57.085 56.400 -0.119 0.000 0.836 450 E CB -0.128 29.522 29.700 -0.083 0.000 0.763 450 E HN 0.541 nan 8.360 nan 0.000 0.491 451 N N 0.525 119.130 118.700 -0.159 0.000 2.467 451 N HA -0.044 4.697 4.740 0.000 0.000 0.184 451 N C 0.339 175.772 175.510 -0.129 0.000 1.106 451 N CA 0.223 53.165 53.050 -0.180 0.000 0.892 451 N CB 0.283 38.592 38.487 -0.296 0.000 0.969 451 N HN -0.100 nan 8.380 nan 0.000 0.454 452 V N 1.652 121.475 119.914 -0.151 0.000 2.481 452 V HA 0.383 4.503 4.120 0.000 0.000 0.286 452 V C 0.106 176.145 176.094 -0.092 0.000 1.042 452 V CA -0.621 61.589 62.300 -0.150 0.000 0.928 452 V CB 1.444 32.904 31.823 -0.605 0.000 0.986 452 V HN 0.455 nan 8.190 nan 0.000 0.462 453 S N 3.653 119.342 115.700 -0.018 0.000 2.548 453 S HA 0.815 5.285 4.470 0.000 0.000 0.286 453 S C -0.919 173.720 174.600 0.065 0.000 1.098 453 S CA -0.768 57.447 58.200 0.026 0.000 0.930 453 S CB 1.889 65.112 63.200 0.038 0.000 1.070 453 S HN 1.045 nan 8.310 nan 0.000 0.480 454 V N 3.486 123.468 119.914 0.114 0.000 2.656 454 V HA 0.800 4.920 4.120 0.000 0.000 0.307 454 V C -0.702 175.433 176.094 0.069 0.000 1.051 454 V CA -1.105 61.284 62.300 0.148 0.000 0.893 454 V CB 1.130 33.117 31.823 0.273 0.000 0.999 454 V HN 1.094 nan 8.190 nan 0.000 0.426 455 I N 4.046 124.632 120.570 0.027 0.000 2.750 455 I HA 1.063 5.233 4.170 0.000 0.000 0.308 455 I C -0.180 175.902 176.117 -0.058 0.000 1.016 455 I CA -0.665 60.603 61.300 -0.053 0.000 1.098 455 I CB 1.921 39.952 38.000 0.052 0.000 1.279 455 I HN 0.987 nan 8.210 nan 0.000 0.454 456 A N 3.250 125.996 122.820 -0.124 0.000 2.610 456 A HA 0.828 5.148 4.320 0.000 0.000 0.291 456 A C -2.021 175.670 177.584 0.179 0.000 1.086 456 A CA -0.547 51.483 52.037 -0.011 0.000 0.677 456 A CB 1.279 20.082 19.000 -0.329 0.000 1.278 456 A HN 1.145 nan 8.150 nan 0.000 0.414 457 W N -0.141 121.122 121.300 -0.061 0.000 3.074 457 W HA 0.799 5.459 4.660 0.000 0.000 0.332 457 W C -0.293 176.216 176.519 -0.017 0.000 1.253 457 W CA -0.371 56.951 57.345 -0.038 0.000 1.180 457 W CB 0.831 30.257 29.460 -0.058 0.000 1.445 457 W HN 1.605 nan 8.180 nan 0.000 0.573 458 G N 1.040 109.886 108.800 0.075 0.000 2.646 458 G HA2 0.818 4.778 3.960 0.000 0.000 0.291 458 G HA3 0.818 4.778 3.960 0.000 0.000 0.291 458 G C -2.075 172.909 174.900 0.140 0.000 1.445 458 G CA -0.460 44.621 45.100 -0.031 0.000 0.814 458 G HN 1.392 nan 8.290 nan 0.000 0.495 459 L N -1.808 119.474 121.223 0.099 0.000 2.933 459 L HA 0.919 5.259 4.340 0.000 0.000 0.271 459 L C -0.007 176.884 176.870 0.036 0.000 1.071 459 L CA -1.267 53.649 54.840 0.125 0.000 0.938 459 L CB 1.082 43.291 42.059 0.250 0.000 1.534 459 L HN 0.953 nan 8.230 nan 0.000 0.396 460 S N 0.004 115.700 115.700 -0.006 0.000 2.525 460 S HA 0.526 4.996 4.470 0.000 0.000 0.290 460 S C 0.711 175.249 174.600 -0.102 0.000 1.152 460 S CA -0.764 57.398 58.200 -0.063 0.000 1.072 460 S CB 1.346 64.429 63.200 -0.195 0.000 1.027 460 S HN 0.787 nan 8.310 nan 0.000 0.500 461 L N 1.534 122.696 121.223 -0.101 0.000 2.191 461 L HA -0.057 4.283 4.340 0.000 0.000 0.212 461 L C 2.250 179.062 176.870 -0.095 0.000 1.103 461 L CA 1.764 56.495 54.840 -0.182 0.000 0.769 461 L CB -1.145 40.852 42.059 -0.103 0.000 0.908 461 L HN 0.823 nan 8.230 nan 0.000 0.438 462 E N -0.033 120.143 120.200 -0.041 0.000 2.006 462 E HA -0.219 4.132 4.350 0.000 0.000 0.192 462 E C 2.064 178.660 176.600 -0.006 0.000 0.993 462 E CA 0.695 57.088 56.400 -0.012 0.000 0.808 462 E CB -0.492 29.205 29.700 -0.006 0.000 0.764 462 E HN 0.427 nan 8.360 nan 0.000 0.449 463 R N 0.815 121.299 120.500 -0.028 0.000 2.162 463 R HA -0.180 4.160 4.340 0.000 0.000 0.245 463 R C -0.064 176.264 176.300 0.046 0.000 1.129 463 R CA 2.608 58.712 56.100 0.007 0.000 0.940 463 R CB -1.548 28.757 30.300 0.008 0.000 0.875 463 R HN 0.277 nan 8.270 nan 0.000 0.437 464 P HA -0.139 nan 4.420 nan 0.000 0.216 464 P C 1.252 178.593 177.300 0.068 0.000 1.153 464 P CA 2.007 65.176 63.100 0.116 0.000 0.844 464 P CB -0.246 31.590 31.700 0.227 0.000 0.787 465 T N -3.372 111.196 114.554 0.023 0.000 2.977 465 T HA -0.078 4.272 4.350 0.000 0.000 0.271 465 T C 1.921 176.635 174.700 0.024 0.000 1.105 465 T CA 1.026 63.091 62.100 -0.058 0.000 1.116 465 T CB -1.019 67.795 68.868 -0.089 0.000 0.878 465 T HN 0.044 nan 8.240 nan 0.000 0.509 466 M N -0.057 119.580 119.600 0.061 0.000 2.287 466 M HA 0.298 4.778 4.480 0.000 0.000 0.266 466 M C 2.200 178.551 176.300 0.085 0.000 1.079 466 M CA 1.125 56.478 55.300 0.089 0.000 1.146 466 M CB -0.235 32.410 32.600 0.075 0.000 1.374 466 M HN 0.202 nan 8.290 nan 0.000 0.435 467 I N -0.185 120.426 120.570 0.068 0.000 2.617 467 I HA -0.155 4.015 4.170 0.000 0.000 0.256 467 I C 1.892 178.049 176.117 0.067 0.000 1.167 467 I CA 0.920 62.254 61.300 0.057 0.000 1.469 467 I CB -0.048 37.984 38.000 0.054 0.000 1.098 467 I HN 0.121 nan 8.210 nan 0.000 0.436 468 K N -0.457 119.986 120.400 0.072 0.000 2.374 468 K HA 0.103 4.423 4.320 0.000 0.000 0.196 468 K C 0.577 177.319 176.600 0.237 0.000 1.023 468 K CA 0.589 56.921 56.287 0.075 0.000 1.103 468 K CB 0.095 32.588 32.500 -0.011 0.000 0.848 468 K HN 0.316 nan 8.250 nan 0.000 0.528 469 Y N -2.178 118.140 120.300 0.029 0.000 2.791 469 Y HA 0.133 4.683 4.550 0.000 0.000 0.263 469 Y C 1.147 177.053 175.900 0.009 0.000 1.089 469 Y CA -0.231 57.880 58.100 0.019 0.000 1.253 469 Y CB 1.587 40.064 38.460 0.029 0.000 1.360 469 Y HN 0.181 nan 8.280 nan 0.000 0.569 470 G N 1.330 110.217 108.800 0.145 0.000 2.257 470 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 470 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 470 G C 0.366 175.300 174.900 0.057 0.000 0.984 470 G CA 0.431 45.572 45.100 0.068 0.000 0.626 470 G HN 0.197 nan 8.290 nan 0.000 0.540 471 I N 1.416 122.037 120.570 0.085 0.000 3.003 471 I HA -0.053 4.117 4.170 0.000 0.000 0.294 471 I C 1.682 177.829 176.117 0.051 0.000 1.237 471 I CA 1.103 62.442 61.300 0.065 0.000 1.417 471 I CB 0.064 38.119 38.000 0.093 0.000 1.340 471 I HN 0.470 nan 8.210 nan 0.000 0.594 472 N N 3.937 122.658 118.700 0.035 0.000 2.178 472 N HA -0.086 4.654 4.740 0.000 0.000 0.189 472 N C 0.599 176.137 175.510 0.046 0.000 1.048 472 N CA 0.325 53.393 53.050 0.031 0.000 0.855 472 N CB 0.256 38.752 38.487 0.015 0.000 1.028 472 N HN 0.715 nan 8.380 nan 0.000 0.441 473 N N 0.750 119.470 118.700 0.034 0.000 2.314 473 N HA 0.103 4.843 4.740 0.000 0.000 0.304 473 N C 0.046 175.585 175.510 0.048 0.000 1.073 473 N CA -0.288 52.785 53.050 0.039 0.000 0.822 473 N CB 2.012 40.458 38.487 -0.069 0.000 1.280 473 N HN 0.358 nan 8.380 nan 0.000 0.489 474 I N 2.334 122.977 120.570 0.121 0.000 3.728 474 I HA 0.117 4.287 4.170 0.000 0.000 0.307 474 I C 1.665 177.859 176.117 0.128 0.000 1.276 474 I CA -0.057 61.322 61.300 0.132 0.000 1.285 474 I CB 0.092 38.184 38.000 0.152 0.000 1.038 474 I HN 0.408 nan 8.210 nan 0.000 0.445 475 R N 1.126 121.666 120.500 0.066 0.000 2.369 475 R HA -0.142 4.198 4.340 0.000 0.000 0.200 475 R C 1.344 177.655 176.300 0.018 0.000 1.046 475 R CA 0.632 56.755 56.100 0.038 0.000 1.057 475 R CB -0.275 29.909 30.300 -0.194 0.000 0.888 475 R HN 0.512 nan 8.270 nan 0.000 0.474 476 E N -0.301 119.913 120.200 0.023 0.000 2.190 476 E HA -0.074 4.276 4.350 0.000 0.000 0.191 476 E C 0.627 177.263 176.600 0.059 0.000 0.978 476 E CA 0.576 56.989 56.400 0.021 0.000 0.839 476 E CB 0.265 29.967 29.700 0.005 0.000 0.787 476 E HN 0.226 nan 8.360 nan 0.000 0.473 477 L N -1.793 119.493 121.223 0.105 0.000 3.202 477 L HA 0.431 4.772 4.340 0.000 0.000 0.278 477 L C -0.781 176.269 176.870 0.300 0.000 1.268 477 L CA -0.521 54.406 54.840 0.145 0.000 1.034 477 L CB 1.158 43.271 42.059 0.091 0.000 1.407 477 L HN -0.247 nan 8.230 nan 0.000 0.581 478 V N 1.165 121.216 119.914 0.230 0.000 2.320 478 V HA 0.946 5.066 4.120 0.000 0.000 0.268 478 V C 0.659 176.869 176.094 0.194 0.000 1.021 478 V CA 0.125 62.554 62.300 0.214 0.000 0.813 478 V CB 0.216 32.145 31.823 0.176 0.000 1.054 478 V HN 0.728 nan 8.190 nan 0.000 0.444 479 G N 3.046 111.969 108.800 0.206 0.000 2.331 479 G HA2 -0.054 3.906 3.960 0.000 0.000 0.402 479 G HA3 -0.054 3.906 3.960 0.000 0.000 0.402 479 G C 0.305 175.379 174.900 0.289 0.000 1.275 479 G CA -0.013 45.213 45.100 0.210 0.000 1.003 479 G HN 0.794 nan 8.290 nan 0.000 0.500 480 H N -0.549 118.570 119.070 0.081 0.000 2.389 480 H HA 0.091 4.647 4.556 -0.000 0.000 0.299 480 H C 1.897 177.263 175.328 0.063 0.000 1.081 480 H CA 1.029 57.120 56.048 0.072 0.000 1.345 480 H CB 0.023 29.820 29.762 0.058 0.000 1.393 480 H HN 0.229 nan 8.280 nan 0.000 0.520 481 K N 1.880 122.338 120.400 0.097 0.000 2.574 481 K HA 0.030 4.350 4.320 0.000 0.000 0.193 481 K C 0.662 177.286 176.600 0.040 0.000 1.035 481 K CA 0.056 56.321 56.287 -0.036 0.000 0.982 481 K CB -0.347 32.114 32.500 -0.066 0.000 0.795 481 K HN 0.236 nan 8.250 nan 0.000 0.491 482 V N 3.017 122.994 119.914 0.105 0.000 2.720 482 V HA -0.077 4.043 4.120 0.000 0.000 0.307 482 V C 0.413 176.531 176.094 0.040 0.000 1.071 482 V CA -0.147 62.207 62.300 0.090 0.000 1.199 482 V CB 0.308 32.217 31.823 0.142 0.000 0.900 482 V HN 0.267 nan 8.190 nan 0.000 0.494 483 N N 6.520 125.225 118.700 0.008 0.000 2.605 483 N HA 0.123 4.863 4.740 0.000 0.000 0.258 483 N C 1.066 176.551 175.510 -0.041 0.000 1.156 483 N CA 0.007 53.042 53.050 -0.026 0.000 1.008 483 N CB 0.312 38.775 38.487 -0.041 0.000 1.354 483 N HN 0.816 nan 8.380 nan 0.000 0.509 484 L N 1.160 122.371 121.223 -0.020 0.000 2.103 484 L HA -0.284 4.056 4.340 0.000 0.000 0.215 484 L C 2.154 178.957 176.870 -0.111 0.000 1.080 484 L CA 1.427 56.277 54.840 0.017 0.000 0.764 484 L CB -0.353 41.760 42.059 0.090 0.000 0.890 484 L HN 0.499 nan 8.230 nan 0.000 0.435 485 Q N -0.040 119.595 119.800 -0.274 0.000 2.181 485 Q HA -0.233 4.108 4.340 0.000 0.000 0.205 485 Q C 2.136 178.031 176.000 -0.175 0.000 0.980 485 Q CA 1.669 57.251 55.803 -0.368 0.000 0.862 485 Q CB -0.250 28.322 28.738 -0.277 0.000 0.905 485 Q HN 0.418 nan 8.270 nan 0.000 0.429 486 M N -1.018 118.513 119.600 -0.114 0.000 2.229 486 M HA -0.123 4.357 4.480 0.000 0.000 0.264 486 M C 1.511 177.754 176.300 -0.096 0.000 1.063 486 M CA 1.115 56.357 55.300 -0.096 0.000 1.114 486 M CB -0.001 32.552 32.600 -0.078 0.000 1.387 486 M HN 0.179 nan 8.290 nan 0.000 0.420 487 V N 0.286 120.161 119.914 -0.065 0.000 2.307 487 V HA -0.278 3.842 4.120 0.000 0.000 0.245 487 V C 2.100 178.100 176.094 -0.156 0.000 1.045 487 V CA 1.644 63.890 62.300 -0.090 0.000 1.024 487 V CB -1.058 30.731 31.823 -0.057 0.000 0.651 487 V HN 0.387 nan 8.190 nan 0.000 0.449 488 Y N 1.000 121.011 120.300 -0.482 0.000 2.193 488 Y HA -0.233 4.317 4.550 0.000 0.000 0.285 488 Y C 2.424 178.027 175.900 -0.495 0.000 1.166 488 Y CA 1.530 59.098 58.100 -0.887 0.000 1.181 488 Y CB -0.639 37.541 38.460 -0.467 0.000 0.976 488 Y HN 0.395 nan 8.280 nan 0.000 0.520 489 D N -0.668 119.669 120.400 -0.104 0.000 2.333 489 D HA -0.006 4.634 4.640 0.000 0.000 0.208 489 D C 0.682 176.906 176.300 -0.126 0.000 0.984 489 D CA 0.682 54.626 54.000 -0.093 0.000 0.873 489 D CB -0.369 40.379 40.800 -0.087 0.000 0.935 489 D HN 0.259 nan 8.370 nan 0.000 0.521 490 S N 2.648 118.255 115.700 -0.154 0.000 2.544 490 S HA 0.141 4.611 4.470 0.000 0.000 0.290 490 S C -1.929 172.594 174.600 -0.128 0.000 1.276 490 S CA -0.941 57.131 58.200 -0.212 0.000 1.075 490 S CB 0.944 64.061 63.200 -0.139 0.000 0.849 490 S HN 0.013 nan 8.310 nan 0.000 0.494 491 P HA 0.327 nan 4.420 nan 0.000 0.284 491 P C -0.379 176.953 177.300 0.053 0.000 1.292 491 P CA -1.087 61.978 63.100 -0.058 0.000 0.800 491 P CB 0.566 32.212 31.700 -0.090 0.000 1.188 492 L N 0.449 121.708 121.223 0.061 0.000 2.774 492 L HA 0.015 4.355 4.340 0.000 0.000 0.284 492 L C 1.113 178.066 176.870 0.139 0.000 1.149 492 L CA -0.267 54.627 54.840 0.091 0.000 1.069 492 L CB -1.070 41.019 42.059 0.050 0.000 1.407 492 L HN 0.391 nan 8.230 nan 0.000 0.460 493 C N 5.767 125.210 119.300 0.237 0.000 2.667 493 C HA 0.145 4.605 4.460 0.000 0.000 0.385 493 C C 0.877 175.917 174.990 0.083 0.000 1.299 493 C CA -0.256 58.908 59.018 0.244 0.000 1.554 493 C CB -0.953 26.858 27.740 0.119 0.000 2.275 493 C HN 0.789 nan 8.230 nan 0.000 0.588 494 R N 4.491 125.026 120.500 0.059 0.000 2.599 494 R HA 0.550 4.890 4.340 0.000 0.000 0.295 494 R C -1.010 175.281 176.300 -0.014 0.000 0.963 494 R CA -0.872 55.230 56.100 0.004 0.000 0.883 494 R CB 0.766 31.069 30.300 0.006 0.000 1.171 494 R HN 0.596 nan 8.270 nan 0.000 0.450 495 L N 5.178 126.367 121.223 -0.057 0.000 2.415 495 L HA 0.167 4.507 4.340 0.000 0.000 0.269 495 L C -0.388 176.450 176.870 -0.054 0.000 1.244 495 L CA 0.699 55.498 54.840 -0.070 0.000 1.113 495 L CB -0.903 41.078 42.059 -0.131 0.000 1.352 495 L HN 0.787 nan 8.230 nan 0.000 0.433 496 D N 0.000 120.382 120.400 -0.031 0.000 6.856 496 D HA 0.000 4.640 4.640 0.000 0.000 0.175 496 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 496 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 496 D HN 0.000 nan 8.370 nan 0.000 0.683