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 3e6r_1_E DATA FIRST_RESID 1 DATA SEQUENCE SEELLDLFNR QVTQEFTASQ VYLSASIWFD QNDWEGMAAY MLAESAEERE DATA SEQUENCE HGLGFVDFAN KRNIPIELQA VPAPVSCAEW SSPEDVWQSI LELEQANTRS DATA SEQUENCE LLNLAEAAST CHDFAVMAFL NPFHLQQVNE EDKIGSILAK VTDENRTPGL DATA SEQUENCE LRSLDVVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.606 174.600 0.011 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 E N 1.133 121.338 120.200 0.009 0.000 2.077 2 E HA -0.192 4.163 4.350 0.009 0.000 0.193 2 E C 1.981 178.594 176.600 0.021 0.000 0.989 2 E CA 1.537 57.944 56.400 0.012 0.000 0.800 2 E CB -0.194 29.511 29.700 0.008 0.000 0.746 2 E HN 0.774 nan 8.360 nan 0.000 0.452 3 E N 1.097 121.307 120.200 0.018 0.000 2.058 3 E HA -0.259 4.096 4.350 0.009 0.000 0.194 3 E C 2.226 178.852 176.600 0.043 0.000 0.997 3 E CA 1.243 57.657 56.400 0.022 0.000 0.801 3 E CB -0.273 29.433 29.700 0.010 0.000 0.746 3 E HN 0.218 nan 8.360 nan 0.000 0.450 4 L N 1.031 122.285 121.223 0.053 0.000 2.056 4 L HA -0.033 4.313 4.340 0.009 0.000 0.207 4 L C 2.544 179.502 176.870 0.146 0.000 1.078 4 L CA 1.380 56.279 54.840 0.098 0.000 0.749 4 L CB -0.439 41.670 42.059 0.085 0.000 0.901 4 L HN 0.362 nan 8.230 nan 0.000 0.433 5 L N -1.023 120.254 121.223 0.090 0.000 2.046 5 L HA -0.210 4.135 4.340 0.009 0.000 0.208 5 L C 2.053 178.993 176.870 0.117 0.000 1.077 5 L CA 1.829 56.719 54.840 0.084 0.000 0.747 5 L CB -0.549 41.525 42.059 0.026 0.000 0.896 5 L HN 0.343 nan 8.230 nan 0.000 0.432 6 D N -0.124 120.325 120.400 0.082 0.000 2.097 6 D HA -0.165 4.480 4.640 0.009 0.000 0.197 6 D C 2.358 178.701 176.300 0.073 0.000 0.984 6 D CA 1.533 55.573 54.000 0.066 0.000 0.826 6 D CB -0.091 40.731 40.800 0.037 0.000 0.973 6 D HN 0.398 nan 8.370 nan 0.000 0.460 7 L N 0.029 121.296 121.223 0.074 0.000 2.079 7 L HA -0.171 4.174 4.340 0.009 0.000 0.210 7 L C 2.496 179.396 176.870 0.051 0.000 1.081 7 L CA 0.779 55.645 54.840 0.043 0.000 0.752 7 L CB -0.435 41.646 42.059 0.037 0.000 0.896 7 L HN -0.034 nan 8.230 nan 0.000 0.433 8 F N 0.761 120.726 119.950 0.024 0.000 2.095 8 F HA -0.264 4.267 4.527 0.007 0.000 0.298 8 F C 2.568 178.375 175.800 0.011 0.000 1.104 8 F CA 1.639 59.674 58.000 0.059 0.000 1.232 8 F CB -0.181 38.885 39.000 0.110 0.000 0.987 8 F HN 0.133 nan 8.300 nan 0.000 0.475 9 N N 0.141 118.980 118.700 0.232 0.000 2.188 9 N HA -0.153 4.592 4.740 0.009 0.000 0.184 9 N C 1.828 177.342 175.510 0.007 0.000 1.018 9 N CA 1.087 54.211 53.050 0.123 0.000 0.858 9 N CB -0.190 38.357 38.487 0.100 0.000 0.989 9 N HN 0.334 nan 8.380 nan 0.000 0.426 10 R N 0.531 121.017 120.500 -0.023 0.000 2.189 10 R HA -0.097 4.248 4.340 0.009 0.000 0.223 10 R C 2.002 178.195 176.300 -0.177 0.000 1.092 10 R CA 0.711 56.766 56.100 -0.075 0.000 0.989 10 R CB -0.029 30.238 30.300 -0.056 0.000 0.876 10 R HN 0.176 nan 8.270 nan 0.000 0.457 11 Q N 0.553 120.188 119.800 -0.276 0.000 2.083 11 Q HA -0.057 4.288 4.340 0.009 0.000 0.198 11 Q C 1.907 177.546 176.000 -0.602 0.000 0.969 11 Q CA 1.284 56.776 55.803 -0.519 0.000 0.838 11 Q CB 0.035 28.280 28.738 -0.821 0.000 0.900 11 Q HN 0.089 nan 8.270 nan 0.000 0.436 12 V N 0.194 119.827 119.914 -0.468 0.000 2.255 12 V HA -0.326 3.799 4.120 0.009 0.000 0.247 12 V C 2.153 177.949 176.094 -0.497 0.000 1.051 12 V CA 2.310 64.319 62.300 -0.485 0.000 1.018 12 V CB -1.188 30.518 31.823 -0.195 0.000 0.641 12 V HN 0.461 nan 8.190 nan 0.000 0.445 13 T N -0.633 113.788 114.554 -0.222 0.000 2.665 13 T HA -0.343 4.012 4.350 0.009 0.000 0.268 13 T C 1.942 176.569 174.700 -0.122 0.000 1.035 13 T CA 2.091 64.138 62.100 -0.089 0.000 1.151 13 T CB -0.343 68.509 68.868 -0.027 0.000 0.862 13 T HN 0.442 nan 8.240 nan 0.000 0.438 14 Q N 1.039 120.726 119.800 -0.188 0.000 2.096 14 Q HA -0.160 4.185 4.340 0.009 0.000 0.204 14 Q C 2.210 178.113 176.000 -0.162 0.000 0.982 14 Q CA 1.614 57.318 55.803 -0.165 0.000 0.850 14 Q CB -0.276 28.341 28.738 -0.201 0.000 0.901 14 Q HN 0.449 nan 8.270 nan 0.000 0.422 15 E N -0.674 119.346 120.200 -0.301 0.000 2.072 15 E HA -0.132 4.223 4.350 0.009 0.000 0.191 15 E C 1.818 178.384 176.600 -0.057 0.000 0.985 15 E CA 0.897 57.152 56.400 -0.242 0.000 0.801 15 E CB -0.323 29.126 29.700 -0.419 0.000 0.750 15 E HN 0.401 nan 8.360 nan 0.000 0.452 16 F N 1.392 121.341 119.950 -0.003 0.000 2.206 16 F HA -0.049 4.484 4.527 0.010 0.000 0.298 16 F C 2.555 178.367 175.800 0.021 0.000 1.090 16 F CA 0.871 58.881 58.000 0.017 0.000 1.323 16 F CB -1.271 37.738 39.000 0.015 0.000 1.028 16 F HN -0.059 nan 8.300 nan 0.000 0.492 17 T N 0.280 114.935 114.554 0.168 0.000 2.674 17 T HA -0.189 4.166 4.350 0.009 0.000 0.265 17 T C 2.354 177.104 174.700 0.082 0.000 1.039 17 T CA 1.576 63.731 62.100 0.091 0.000 1.150 17 T CB -0.734 68.154 68.868 0.034 0.000 0.864 17 T HN 0.257 nan 8.240 nan 0.000 0.427 18 A N 0.977 123.846 122.820 0.082 0.000 1.940 18 A HA -0.128 4.197 4.320 0.009 0.000 0.219 18 A C 2.557 180.284 177.584 0.238 0.000 1.176 18 A CA 2.186 54.291 52.037 0.113 0.000 0.631 18 A CB -1.042 18.044 19.000 0.144 0.000 0.814 18 A HN 0.459 nan 8.150 nan 0.000 0.446 19 S N -1.224 114.617 115.700 0.235 0.000 2.368 19 S HA -0.189 4.286 4.470 0.009 0.000 0.225 19 S C 2.186 176.908 174.600 0.202 0.000 1.030 19 S CA 1.562 59.907 58.200 0.241 0.000 0.999 19 S CB -0.343 62.993 63.200 0.226 0.000 0.844 19 S HN 0.592 nan 8.310 nan 0.000 0.459 20 Q N 0.573 120.462 119.800 0.149 0.000 2.079 20 Q HA -0.010 4.335 4.340 0.009 0.000 0.200 20 Q C 2.444 178.501 176.000 0.096 0.000 0.974 20 Q CA 1.217 57.081 55.803 0.103 0.000 0.840 20 Q CB -0.880 27.900 28.738 0.070 0.000 0.898 20 Q HN 0.508 nan 8.270 nan 0.000 0.430 21 V N 0.228 120.185 119.914 0.072 0.000 2.295 21 V HA -0.276 3.849 4.120 0.009 0.000 0.246 21 V C 2.006 178.134 176.094 0.057 0.000 1.049 21 V CA 1.709 64.026 62.300 0.028 0.000 1.024 21 V CB -0.823 30.968 31.823 -0.053 0.000 0.648 21 V HN 0.292 nan 8.190 nan 0.000 0.447 22 Y N -0.651 119.696 120.300 0.078 0.000 2.165 22 Y HA -0.262 4.293 4.550 0.008 0.000 0.286 22 Y C 2.331 178.279 175.900 0.079 0.000 1.155 22 Y CA 1.822 59.959 58.100 0.062 0.000 1.164 22 Y CB -0.255 38.233 38.460 0.046 0.000 0.978 22 Y HN 0.211 nan 8.280 nan 0.000 0.513 23 L N -0.006 121.361 121.223 0.241 0.000 2.046 23 L HA -0.214 4.132 4.340 0.009 0.000 0.208 23 L C 2.546 179.518 176.870 0.171 0.000 1.077 23 L CA 2.191 57.136 54.840 0.175 0.000 0.747 23 L CB -0.996 41.138 42.059 0.125 0.000 0.896 23 L HN 0.263 nan 8.230 nan 0.000 0.432 24 S N -0.629 115.170 115.700 0.165 0.000 2.399 24 S HA -0.112 4.363 4.470 0.009 0.000 0.231 24 S C 2.107 176.904 174.600 0.329 0.000 1.022 24 S CA 0.819 59.132 58.200 0.188 0.000 0.983 24 S CB -0.899 62.360 63.200 0.098 0.000 0.803 24 S HN 0.517 nan 8.310 nan 0.000 0.480 25 A N 2.103 125.091 122.820 0.280 0.000 1.930 25 A HA 0.005 4.330 4.320 0.009 0.000 0.217 25 A C 2.553 180.183 177.584 0.077 0.000 1.175 25 A CA 1.923 53.968 52.037 0.013 0.000 0.627 25 A CB -1.220 17.624 19.000 -0.261 0.000 0.815 25 A HN 0.837 nan 8.150 nan 0.000 0.443 26 S N -0.154 115.688 115.700 0.237 0.000 2.387 26 S HA -0.070 4.405 4.470 0.009 0.000 0.226 26 S C 1.907 176.680 174.600 0.289 0.000 1.026 26 S CA 1.116 59.511 58.200 0.326 0.000 0.972 26 S CB -0.676 62.679 63.200 0.258 0.000 0.814 26 S HN 0.449 nan 8.310 nan 0.000 0.477 27 I N -0.014 120.695 120.570 0.232 0.000 2.163 27 I HA -0.179 3.996 4.170 0.009 0.000 0.243 27 I C 2.402 178.655 176.117 0.226 0.000 1.085 27 I CA 1.944 63.362 61.300 0.198 0.000 1.347 27 I CB -0.398 37.702 38.000 0.165 0.000 1.044 27 I HN 0.458 nan 8.210 nan 0.000 0.408 28 W N 1.166 122.518 121.300 0.087 0.000 2.355 28 W HA -0.262 4.404 4.660 0.009 0.000 0.309 28 W C 2.263 178.834 176.519 0.086 0.000 1.206 28 W CA 1.490 58.870 57.345 0.060 0.000 1.284 28 W CB -0.334 29.157 29.460 0.051 0.000 1.145 28 W HN -0.022 nan 8.180 nan 0.000 0.502 29 F N 0.952 121.193 119.950 0.484 0.000 2.134 29 F HA -0.232 4.300 4.527 0.008 0.000 0.299 29 F C 2.338 178.273 175.800 0.225 0.000 1.097 29 F CA 1.910 60.154 58.000 0.406 0.000 1.264 29 F CB -1.259 37.945 39.000 0.339 0.000 1.001 29 F HN -0.147 nan 8.300 nan 0.000 0.479 30 D N -0.277 120.324 120.400 0.334 0.000 2.117 30 D HA -0.156 4.489 4.640 0.009 0.000 0.198 30 D C 2.187 178.522 176.300 0.059 0.000 0.982 30 D CA 1.042 55.149 54.000 0.177 0.000 0.828 30 D CB -0.379 40.506 40.800 0.142 0.000 0.967 30 D HN 0.377 nan 8.370 nan 0.000 0.464 31 Q N -0.008 119.787 119.800 -0.008 0.000 2.226 31 Q HA -0.038 4.307 4.340 0.009 0.000 0.204 31 Q C 0.881 176.778 176.000 -0.172 0.000 0.975 31 Q CA 0.711 56.452 55.803 -0.102 0.000 0.866 31 Q CB 0.152 28.796 28.738 -0.157 0.000 0.915 31 Q HN 0.243 nan 8.270 nan 0.000 0.440 32 N N 0.330 118.910 118.700 -0.200 0.000 2.234 32 N HA 0.010 4.755 4.740 0.009 0.000 0.227 32 N C -0.979 174.459 175.510 -0.119 0.000 1.151 32 N CA 0.219 53.152 53.050 -0.195 0.000 0.865 32 N CB 0.953 39.171 38.487 -0.447 0.000 1.066 32 N HN 0.099 nan 8.380 nan 0.000 0.515 33 D N -0.298 120.053 120.400 -0.083 0.000 2.835 33 D HA -0.173 4.473 4.640 0.009 0.000 0.230 33 D C -1.034 175.107 176.300 -0.265 0.000 1.130 33 D CA 0.598 54.500 54.000 -0.164 0.000 0.738 33 D CB -1.510 39.147 40.800 -0.239 0.000 1.090 33 D HN 0.448 nan 8.370 nan 0.000 0.433 34 W N 0.697 122.051 121.300 0.089 0.000 2.024 34 W HA 0.350 5.016 4.660 0.009 0.000 0.318 34 W C 1.426 177.975 176.519 0.049 0.000 0.817 34 W CA -0.664 56.729 57.345 0.081 0.000 1.745 34 W CB 0.334 29.887 29.460 0.155 0.000 1.940 34 W HN -0.151 nan 8.180 nan 0.000 0.346 35 E N 0.660 120.958 120.200 0.163 0.000 2.085 35 E HA -0.161 4.194 4.350 0.009 0.000 0.194 35 E C 2.402 179.077 176.600 0.125 0.000 0.994 35 E CA 1.877 58.353 56.400 0.126 0.000 0.801 35 E CB -0.382 29.357 29.700 0.065 0.000 0.743 35 E HN 0.488 nan 8.360 nan 0.000 0.453 36 G N 0.393 109.264 108.800 0.119 0.000 2.459 36 G HA2 -0.300 3.665 3.960 0.009 0.000 0.217 36 G HA3 -0.300 3.665 3.960 0.009 0.000 0.217 36 G C 1.558 176.522 174.900 0.107 0.000 1.183 36 G CA 1.157 46.324 45.100 0.111 0.000 0.776 36 G HN 0.154 nan 8.290 nan 0.000 0.552 37 M N 0.740 120.347 119.600 0.011 0.000 2.175 37 M HA 0.034 4.519 4.480 0.009 0.000 0.264 37 M C 3.052 179.306 176.300 -0.076 0.000 1.063 37 M CA 1.249 56.398 55.300 -0.252 0.000 1.119 37 M CB -0.221 31.702 32.600 -1.129 0.000 1.377 37 M HN 0.317 nan 8.290 nan 0.000 0.415 38 A N 0.510 123.403 122.820 0.122 0.000 1.933 38 A HA -0.074 4.251 4.320 0.009 0.000 0.218 38 A C 2.362 180.075 177.584 0.216 0.000 1.175 38 A CA 1.950 54.164 52.037 0.294 0.000 0.628 38 A CB -0.838 18.339 19.000 0.296 0.000 0.814 38 A HN 0.503 nan 8.150 nan 0.000 0.444 39 A N -1.753 121.170 122.820 0.171 0.000 1.930 39 A HA -0.065 4.261 4.320 0.009 0.000 0.217 39 A C 2.125 179.791 177.584 0.137 0.000 1.175 39 A CA 1.487 53.603 52.037 0.133 0.000 0.627 39 A CB -0.753 18.314 19.000 0.112 0.000 0.815 39 A HN 0.699 nan 8.150 nan 0.000 0.443 40 Y N -0.137 120.207 120.300 0.073 0.000 2.181 40 Y HA -0.216 4.339 4.550 0.008 0.000 0.288 40 Y C 2.324 178.257 175.900 0.056 0.000 1.146 40 Y CA 2.079 60.227 58.100 0.081 0.000 1.164 40 Y CB -0.098 38.459 38.460 0.161 0.000 0.982 40 Y HN 0.202 nan 8.280 nan 0.000 0.515 41 M N -0.852 118.927 119.600 0.299 0.000 2.229 41 M HA -0.135 4.350 4.480 0.009 0.000 0.264 41 M C 2.145 178.507 176.300 0.103 0.000 1.063 41 M CA 1.081 56.535 55.300 0.256 0.000 1.114 41 M CB -1.199 31.605 32.600 0.340 0.000 1.387 41 M HN 0.415 nan 8.290 nan 0.000 0.420 42 L N 0.723 121.998 121.223 0.087 0.000 2.093 42 L HA -0.034 4.311 4.340 0.009 0.000 0.208 42 L C 2.504 179.343 176.870 -0.053 0.000 1.085 42 L CA 1.844 56.708 54.840 0.040 0.000 0.755 42 L CB -0.888 41.207 42.059 0.060 0.000 0.904 42 L HN 0.246 nan 8.230 nan 0.000 0.435 43 A N -1.276 121.473 122.820 -0.118 0.000 1.930 43 A HA -0.139 4.186 4.320 0.009 0.000 0.217 43 A C 2.158 179.570 177.584 -0.287 0.000 1.175 43 A CA 1.419 53.344 52.037 -0.187 0.000 0.627 43 A CB -0.422 18.445 19.000 -0.222 0.000 0.815 43 A HN 0.444 nan 8.150 nan 0.000 0.443 44 E N -0.283 119.654 120.200 -0.439 0.000 2.152 44 E HA -0.094 4.261 4.350 0.009 0.000 0.192 44 E C 2.310 178.578 176.600 -0.554 0.000 0.983 44 E CA 1.083 57.067 56.400 -0.692 0.000 0.818 44 E CB -0.470 28.437 29.700 -1.321 0.000 0.758 44 E HN 0.546 nan 8.360 nan 0.000 0.467 45 S N 0.618 116.149 115.700 -0.282 0.000 2.359 45 S HA -0.180 4.295 4.470 0.009 0.000 0.224 45 S C 2.083 176.656 174.600 -0.045 0.000 1.035 45 S CA 1.534 59.714 58.200 -0.033 0.000 1.018 45 S CB -0.110 63.132 63.200 0.070 0.000 0.876 45 S HN 0.294 nan 8.310 nan 0.000 0.448 46 A N 0.994 123.768 122.820 -0.076 0.000 1.883 46 A HA -0.149 4.176 4.320 0.009 0.000 0.217 46 A C 2.051 179.578 177.584 -0.096 0.000 1.186 46 A CA 2.084 54.086 52.037 -0.058 0.000 0.624 46 A CB -1.052 17.915 19.000 -0.056 0.000 0.822 46 A HN 0.791 nan 8.150 nan 0.000 0.444 47 E N -0.279 119.810 120.200 -0.186 0.000 2.072 47 E HA -0.205 4.150 4.350 0.009 0.000 0.191 47 E C 1.826 178.137 176.600 -0.482 0.000 0.985 47 E CA 1.369 57.589 56.400 -0.300 0.000 0.801 47 E CB -0.137 29.380 29.700 -0.305 0.000 0.750 47 E HN 0.531 nan 8.360 nan 0.000 0.452 48 E N 0.513 120.534 120.200 -0.299 0.000 2.118 48 E HA -0.238 4.117 4.350 0.009 0.000 0.195 48 E C 2.148 178.759 176.600 0.017 0.000 0.992 48 E CA 1.178 57.502 56.400 -0.125 0.000 0.804 48 E CB -0.307 29.440 29.700 0.078 0.000 0.741 48 E HN 0.312 nan 8.360 nan 0.000 0.458 49 R N 0.868 121.423 120.500 0.092 0.000 2.092 49 R HA -0.131 4.214 4.340 0.009 0.000 0.231 49 R C 2.043 178.487 176.300 0.241 0.000 1.119 49 R CA 1.150 57.415 56.100 0.274 0.000 0.970 49 R CB 0.118 30.527 30.300 0.181 0.000 0.864 49 R HN -0.040 nan 8.270 nan 0.000 0.440 50 E N 0.231 120.478 120.200 0.078 0.000 2.085 50 E HA -0.205 4.150 4.350 0.009 0.000 0.194 50 E C 1.891 178.647 176.600 0.259 0.000 0.994 50 E CA 1.629 58.100 56.400 0.118 0.000 0.801 50 E CB -0.412 29.308 29.700 0.033 0.000 0.743 50 E HN 0.669 nan 8.360 nan 0.000 0.453 51 H N -0.679 118.533 119.070 0.236 0.000 2.353 51 H HA -0.048 4.514 4.556 0.009 0.000 0.300 51 H C 2.157 177.652 175.328 0.279 0.000 1.090 51 H CA 0.601 56.845 56.048 0.328 0.000 1.327 51 H CB -0.149 29.781 29.762 0.280 0.000 1.383 51 H HN 0.252 nan 8.280 nan 0.000 0.508 52 G N 1.180 110.095 108.800 0.192 0.000 2.476 52 G HA2 -0.258 3.707 3.960 0.009 0.000 0.218 52 G HA3 -0.258 3.707 3.960 0.009 0.000 0.218 52 G C 1.629 176.639 174.900 0.183 0.000 1.164 52 G CA 1.063 46.078 45.100 -0.141 0.000 0.768 52 G HN 0.231 nan 8.290 nan 0.000 0.560 53 L N 0.730 122.170 121.223 0.361 0.000 2.093 53 L HA 0.042 4.388 4.340 0.009 0.000 0.208 53 L C 3.205 180.278 176.870 0.338 0.000 1.085 53 L CA 0.902 55.955 54.840 0.354 0.000 0.755 53 L CB -0.812 41.423 42.059 0.292 0.000 0.904 53 L HN 0.323 nan 8.230 nan 0.000 0.435 54 G N -0.204 108.828 108.800 0.385 0.000 2.442 54 G HA2 -0.270 3.695 3.960 0.009 0.000 0.219 54 G HA3 -0.270 3.695 3.960 0.009 0.000 0.219 54 G C 1.403 176.582 174.900 0.465 0.000 1.141 54 G CA 0.567 45.927 45.100 0.433 0.000 0.763 54 G HN 0.178 nan 8.290 nan 0.000 0.554 55 F N 0.470 120.613 119.950 0.322 0.000 2.113 55 F HA -0.039 4.492 4.527 0.007 0.000 0.297 55 F C 2.896 178.917 175.800 0.368 0.000 1.103 55 F CA 0.885 59.072 58.000 0.312 0.000 1.248 55 F CB -0.528 38.455 39.000 -0.028 0.000 0.999 55 F HN -0.031 nan 8.300 nan 0.000 0.475 56 V N 0.082 120.250 119.914 0.425 0.000 2.287 56 V HA -0.347 3.778 4.120 0.009 0.000 0.248 56 V C 2.095 178.315 176.094 0.211 0.000 1.053 56 V CA 2.320 64.799 62.300 0.300 0.000 1.027 56 V CB -0.637 31.348 31.823 0.270 0.000 0.646 56 V HN 0.285 nan 8.190 nan 0.000 0.447 57 D N -0.653 119.876 120.400 0.215 0.000 2.097 57 D HA -0.223 4.422 4.640 0.009 0.000 0.195 57 D C 1.934 178.272 176.300 0.063 0.000 0.989 57 D CA 1.421 55.505 54.000 0.139 0.000 0.827 57 D CB -0.222 40.681 40.800 0.172 0.000 0.966 57 D HN 0.365 nan 8.370 nan 0.000 0.456 58 F N 1.015 120.900 119.950 -0.108 0.000 2.075 58 F HA -0.102 4.429 4.527 0.007 0.000 0.297 58 F C 2.236 177.844 175.800 -0.321 0.000 1.113 58 F CA 1.836 59.622 58.000 -0.357 0.000 1.218 58 F CB -0.713 37.658 39.000 -1.048 0.000 0.984 58 F HN 0.023 nan 8.300 nan 0.000 0.472 59 A N 0.670 123.386 122.820 -0.173 0.000 1.903 59 A HA -0.300 4.026 4.320 0.009 0.000 0.219 59 A C 2.097 179.507 177.584 -0.291 0.000 1.191 59 A CA 2.245 54.068 52.037 -0.356 0.000 0.638 59 A CB -1.126 17.804 19.000 -0.116 0.000 0.823 59 A HN 0.547 nan 8.150 nan 0.000 0.451 60 N N 0.002 118.609 118.700 -0.156 0.000 2.043 60 N HA -0.145 4.600 4.740 0.009 0.000 0.193 60 N C 1.638 177.030 175.510 -0.197 0.000 1.037 60 N CA 1.737 54.711 53.050 -0.127 0.000 0.851 60 N CB -0.437 38.020 38.487 -0.051 0.000 1.027 60 N HN 0.597 nan 8.380 nan 0.000 0.422 61 K N 0.226 120.473 120.400 -0.255 0.000 2.063 61 K HA -0.029 4.297 4.320 0.009 0.000 0.208 61 K C 1.612 177.990 176.600 -0.370 0.000 1.048 61 K CA 0.759 56.874 56.287 -0.286 0.000 0.928 61 K CB 0.032 32.354 32.500 -0.297 0.000 0.713 61 K HN 0.002 nan 8.250 nan 0.000 0.442 62 R N 1.175 121.337 120.500 -0.563 0.000 2.334 62 R HA 0.045 4.390 4.340 0.009 0.000 0.220 62 R C -0.471 175.622 176.300 -0.344 0.000 0.917 62 R CA 0.148 55.929 56.100 -0.532 0.000 1.073 62 R CB -0.695 29.092 30.300 -0.854 0.000 1.056 62 R HN 0.349 nan 8.270 nan 0.000 0.506 63 N N 0.068 118.605 118.700 -0.272 0.000 2.735 63 N HA -0.206 4.539 4.740 0.009 0.000 0.248 63 N C -0.859 174.537 175.510 -0.190 0.000 1.083 63 N CA 0.485 53.423 53.050 -0.186 0.000 0.703 63 N CB -1.346 37.059 38.487 -0.136 0.000 1.005 63 N HN 0.222 nan 8.380 nan 0.000 0.550 64 I N 0.617 121.029 120.570 -0.263 0.000 2.322 64 I HA 0.236 4.411 4.170 0.009 0.000 0.292 64 I C -1.940 174.091 176.117 -0.144 0.000 1.060 64 I CA -1.844 59.309 61.300 -0.246 0.000 1.309 64 I CB 0.484 38.200 38.000 -0.473 0.000 1.415 64 I HN -0.174 nan 8.210 nan 0.000 0.492 65 P HA 0.098 nan 4.420 nan 0.000 0.266 65 P C -0.617 176.686 177.300 0.006 0.000 1.215 65 P CA 0.038 63.119 63.100 -0.032 0.000 0.763 65 P CB 0.314 32.003 31.700 -0.019 0.000 0.806 66 I N 3.349 123.936 120.570 0.029 0.000 2.321 66 I HA 0.261 4.437 4.170 0.009 0.000 0.291 66 I C 0.749 176.906 176.117 0.067 0.000 0.998 66 I CA -0.386 60.959 61.300 0.075 0.000 1.227 66 I CB 0.753 38.822 38.000 0.116 0.000 1.368 66 I HN 0.406 nan 8.210 nan 0.000 0.466 67 E N 7.366 127.607 120.200 0.069 0.000 2.155 67 E HA 0.416 4.771 4.350 0.009 0.000 0.264 67 E C -1.217 175.430 176.600 0.078 0.000 0.886 67 E CA -0.656 55.780 56.400 0.061 0.000 0.752 67 E CB 1.280 31.006 29.700 0.043 0.000 1.133 67 E HN 0.489 nan 8.360 nan 0.000 0.414 68 L N 4.286 125.562 121.223 0.088 0.000 2.410 68 L HA 0.161 4.507 4.340 0.009 0.000 0.273 68 L C 0.544 177.465 176.870 0.086 0.000 1.144 68 L CA 0.042 54.951 54.840 0.115 0.000 0.863 68 L CB 0.766 42.900 42.059 0.125 0.000 1.140 68 L HN 0.593 nan 8.230 nan 0.000 0.463 69 Q N 1.621 121.477 119.800 0.093 0.000 2.185 69 Q HA 0.597 4.942 4.340 0.009 0.000 0.225 69 Q C -0.079 175.961 176.000 0.066 0.000 0.983 69 Q CA -0.865 54.976 55.803 0.065 0.000 0.950 69 Q CB 1.388 30.157 28.738 0.051 0.000 1.176 69 Q HN 0.761 nan 8.270 nan 0.000 0.510 70 A N 0.522 123.367 122.820 0.043 0.000 2.445 70 A HA 0.298 4.623 4.320 0.009 0.000 0.242 70 A C -0.431 177.181 177.584 0.046 0.000 1.075 70 A CA -0.384 51.674 52.037 0.035 0.000 0.777 70 A CB 0.247 19.259 19.000 0.019 0.000 1.013 70 A HN 0.433 nan 8.150 nan 0.000 0.493 71 V N 5.550 125.491 119.914 0.044 0.000 2.334 71 V HA 0.291 4.416 4.120 0.009 0.000 0.267 71 V C -1.643 174.467 176.094 0.025 0.000 1.040 71 V CA -1.087 61.245 62.300 0.053 0.000 0.866 71 V CB 0.494 32.356 31.823 0.064 0.000 1.019 71 V HN 0.924 nan 8.190 nan 0.000 0.468 72 P HA 0.292 nan 4.420 nan 0.000 0.272 72 P C -0.188 177.106 177.300 -0.010 0.000 1.230 72 P CA -0.274 62.825 63.100 -0.002 0.000 0.788 72 P CB 0.839 32.533 31.700 -0.010 0.000 0.949 73 A N 3.504 126.311 122.820 -0.021 0.000 2.548 73 A HA 0.292 4.617 4.320 0.009 0.000 0.247 73 A C -1.770 175.783 177.584 -0.053 0.000 1.067 73 A CA -0.767 51.251 52.037 -0.033 0.000 0.757 73 A CB -1.544 17.433 19.000 -0.038 0.000 0.996 73 A HN 0.418 nan 8.150 nan 0.000 0.504 74 P HA 0.143 nan 4.420 nan 0.000 0.265 74 P C 0.520 177.723 177.300 -0.162 0.000 1.193 74 P CA -0.093 62.945 63.100 -0.102 0.000 0.765 74 P CB 0.986 32.632 31.700 -0.091 0.000 0.823 75 V N 2.073 121.864 119.914 -0.206 0.000 3.371 75 V HA -0.077 4.049 4.120 0.009 0.000 0.246 75 V C 1.948 177.818 176.094 -0.373 0.000 1.303 75 V CA 1.106 63.265 62.300 -0.235 0.000 1.156 75 V CB -0.180 31.549 31.823 -0.156 0.000 0.929 75 V HN 0.449 nan 8.190 nan 0.000 0.459 76 S N 0.755 116.190 115.700 -0.442 0.000 2.392 76 S HA -0.309 4.166 4.470 0.009 0.000 0.232 76 S C 2.046 175.799 174.600 -1.411 0.000 1.041 76 S CA 2.039 59.829 58.200 -0.683 0.000 1.026 76 S CB -0.763 62.159 63.200 -0.464 0.000 0.845 76 S HN 0.958 nan 8.310 nan 0.000 0.465 77 C N 1.507 119.877 119.300 -1.550 0.000 2.419 77 C HA 0.214 4.679 4.460 0.009 0.000 0.283 77 C C 2.645 177.204 174.990 -0.719 0.000 1.373 77 C CA -0.084 57.935 59.018 -1.666 0.000 1.781 77 C CB -1.729 25.503 27.740 -0.847 0.000 1.886 77 C HN 0.518 nan 8.230 nan 0.000 0.520 78 A N 0.605 123.126 122.820 -0.499 0.000 2.019 78 A HA -0.069 4.256 4.320 0.009 0.000 0.219 78 A C 2.152 179.621 177.584 -0.191 0.000 1.164 78 A CA 1.711 53.601 52.037 -0.245 0.000 0.644 78 A CB -0.337 18.549 19.000 -0.190 0.000 0.805 78 A HN 0.637 nan 8.150 nan 0.000 0.449 79 E N -1.593 118.420 120.200 -0.312 0.000 2.526 79 E HA 0.036 4.391 4.350 0.009 0.000 0.208 79 E C -0.648 175.914 176.600 -0.064 0.000 0.997 79 E CA -0.437 55.868 56.400 -0.159 0.000 0.961 79 E CB 0.017 29.629 29.700 -0.147 0.000 1.030 79 E HN 0.630 nan 8.360 nan 0.000 0.483 80 W N 2.226 123.404 121.300 -0.204 0.000 2.251 80 W HA 0.040 4.705 4.660 0.008 0.000 0.327 80 W C 1.541 177.980 176.519 -0.134 0.000 1.361 80 W CA -0.060 57.044 57.345 -0.401 0.000 1.234 80 W CB 0.336 29.187 29.460 -1.015 0.000 1.212 80 W HN -0.042 nan 8.180 nan 0.000 0.557 81 S N 0.171 115.960 115.700 0.148 0.000 2.589 81 S HA 0.176 4.651 4.470 0.009 0.000 0.235 81 S C 0.384 175.207 174.600 0.370 0.000 1.051 81 S CA 0.237 58.629 58.200 0.319 0.000 0.978 81 S CB 0.251 63.574 63.200 0.206 0.000 0.929 81 S HN 0.337 nan 8.310 nan 0.000 0.523 82 S N 0.368 116.126 115.700 0.096 0.000 2.618 82 S HA 0.673 5.148 4.470 0.009 0.000 0.277 82 S C -2.831 171.627 174.600 -0.237 0.000 1.138 82 S CA -1.215 57.063 58.200 0.131 0.000 0.844 82 S CB 1.319 64.584 63.200 0.109 0.000 1.127 82 S HN -0.111 nan 8.310 nan 0.000 0.474 83 P HA -0.106 nan 4.420 nan 0.000 0.217 83 P C 1.276 178.555 177.300 -0.036 0.000 1.148 83 P CA 1.285 64.317 63.100 -0.113 0.000 0.828 83 P CB 0.069 31.612 31.700 -0.262 0.000 0.783 84 E N -0.437 119.730 120.200 -0.055 0.000 2.160 84 E HA -0.224 4.131 4.350 0.009 0.000 0.195 84 E C 1.320 177.851 176.600 -0.115 0.000 0.991 84 E CA 1.119 57.500 56.400 -0.031 0.000 0.810 84 E CB -0.281 29.398 29.700 -0.036 0.000 0.742 84 E HN 0.178 nan 8.360 nan 0.000 0.466 85 D N -0.118 120.137 120.400 -0.242 0.000 2.097 85 D HA -0.147 4.498 4.640 0.009 0.000 0.195 85 D C 2.070 177.981 176.300 -0.649 0.000 0.989 85 D CA 1.151 54.970 54.000 -0.301 0.000 0.827 85 D CB -0.249 40.410 40.800 -0.235 0.000 0.966 85 D HN 0.110 nan 8.370 nan 0.000 0.456 86 V N -0.020 119.176 119.914 -1.196 0.000 2.261 86 V HA -0.232 3.893 4.120 0.009 0.000 0.246 86 V C 2.214 177.764 176.094 -0.905 0.000 1.047 86 V CA 1.557 62.785 62.300 -1.786 0.000 1.015 86 V CB -0.870 29.706 31.823 -2.078 0.000 0.642 86 V HN 0.266 nan 8.190 nan 0.000 0.446 87 W N -0.178 120.862 121.300 -0.432 0.000 2.374 87 W HA -0.153 4.512 4.660 0.008 0.000 0.288 87 W C 2.716 179.129 176.519 -0.177 0.000 1.218 87 W CA 1.335 58.547 57.345 -0.222 0.000 1.245 87 W CB -0.356 29.004 29.460 -0.166 0.000 1.126 87 W HN 0.211 nan 8.180 nan 0.000 0.545 88 Q N 0.481 120.293 119.800 0.018 0.000 2.050 88 Q HA -0.158 4.187 4.340 0.009 0.000 0.202 88 Q C 2.119 178.113 176.000 -0.010 0.000 0.980 88 Q CA 2.571 58.377 55.803 0.005 0.000 0.840 88 Q CB -0.778 27.953 28.738 -0.012 0.000 0.898 88 Q HN 0.034 nan 8.270 nan 0.000 0.424 89 S N 0.113 115.787 115.700 -0.043 0.000 2.374 89 S HA -0.125 4.351 4.470 0.009 0.000 0.227 89 S C 1.709 176.279 174.600 -0.050 0.000 1.037 89 S CA 1.256 59.468 58.200 0.020 0.000 1.024 89 S CB -0.311 63.028 63.200 0.232 0.000 0.861 89 S HN 0.372 nan 8.310 nan 0.000 0.456 90 I N 1.032 121.522 120.570 -0.134 0.000 2.252 90 I HA -0.081 4.094 4.170 0.009 0.000 0.245 90 I C 2.233 178.343 176.117 -0.012 0.000 1.102 90 I CA 0.835 62.040 61.300 -0.159 0.000 1.385 90 I CB -1.389 36.496 38.000 -0.191 0.000 1.064 90 I HN 0.266 nan 8.210 nan 0.000 0.414 91 L N 1.271 122.530 121.223 0.060 0.000 2.013 91 L HA -0.229 4.116 4.340 0.009 0.000 0.212 91 L C 2.425 179.319 176.870 0.039 0.000 1.073 91 L CA 1.946 56.830 54.840 0.074 0.000 0.753 91 L CB -0.683 41.419 42.059 0.070 0.000 0.890 91 L HN 0.253 nan 8.230 nan 0.000 0.432 92 E N -0.997 119.212 120.200 0.016 0.000 2.110 92 E HA -0.244 4.112 4.350 0.009 0.000 0.193 92 E C 2.122 178.720 176.600 -0.003 0.000 0.988 92 E CA 1.247 57.651 56.400 0.007 0.000 0.804 92 E CB -0.295 29.407 29.700 0.003 0.000 0.745 92 E HN 0.440 nan 8.360 nan 0.000 0.458 93 L N 1.435 122.645 121.223 -0.023 0.000 2.017 93 L HA -0.186 4.159 4.340 0.009 0.000 0.208 93 L C 2.000 178.873 176.870 0.004 0.000 1.073 93 L CA 1.777 56.594 54.840 -0.040 0.000 0.745 93 L CB -0.086 41.896 42.059 -0.129 0.000 0.894 93 L HN -0.034 nan 8.230 nan 0.000 0.432 94 E N -0.472 119.752 120.200 0.041 0.000 2.152 94 E HA -0.198 4.157 4.350 0.009 0.000 0.192 94 E C 2.173 178.810 176.600 0.061 0.000 0.983 94 E CA 1.041 57.495 56.400 0.089 0.000 0.818 94 E CB -0.168 29.619 29.700 0.144 0.000 0.758 94 E HN 0.694 nan 8.360 nan 0.000 0.467 95 Q N 0.156 119.982 119.800 0.043 0.000 2.224 95 Q HA -0.029 4.317 4.340 0.009 0.000 0.203 95 Q C 2.029 178.038 176.000 0.015 0.000 0.970 95 Q CA 1.234 57.055 55.803 0.029 0.000 0.865 95 Q CB -0.036 28.715 28.738 0.022 0.000 0.922 95 Q HN 0.191 nan 8.270 nan 0.000 0.445 96 A N 1.156 123.979 122.820 0.006 0.000 1.898 96 A HA -0.154 4.171 4.320 0.009 0.000 0.214 96 A C 1.689 179.263 177.584 -0.016 0.000 1.183 96 A CA 1.009 53.041 52.037 -0.009 0.000 0.622 96 A CB -0.311 18.678 19.000 -0.017 0.000 0.824 96 A HN 0.246 nan 8.150 nan 0.000 0.444 97 N N 0.424 119.120 118.700 -0.006 0.000 2.021 97 N HA -0.159 4.586 4.740 0.009 0.000 0.198 97 N C 1.754 177.257 175.510 -0.011 0.000 1.041 97 N CA 2.248 55.289 53.050 -0.015 0.000 0.862 97 N CB -1.214 37.293 38.487 0.033 0.000 1.048 97 N HN 0.459 nan 8.380 nan 0.000 0.427 98 T N 1.074 115.642 114.554 0.024 0.000 2.624 98 T HA -0.166 4.189 4.350 0.009 0.000 0.268 98 T C 2.097 176.813 174.700 0.027 0.000 1.041 98 T CA 1.523 63.647 62.100 0.040 0.000 1.159 98 T CB -0.197 68.699 68.868 0.047 0.000 0.863 98 T HN 0.258 nan 8.240 nan 0.000 0.434 99 R N 0.889 121.393 120.500 0.007 0.000 2.115 99 R HA -0.056 4.289 4.340 0.009 0.000 0.230 99 R C 2.911 179.203 176.300 -0.014 0.000 1.111 99 R CA 1.474 57.573 56.100 -0.002 0.000 0.976 99 R CB -0.274 30.021 30.300 -0.007 0.000 0.870 99 R HN 0.511 nan 8.270 nan 0.000 0.445 100 S N 0.187 115.865 115.700 -0.036 0.000 2.402 100 S HA -0.069 4.406 4.470 0.009 0.000 0.229 100 S C 1.953 176.511 174.600 -0.071 0.000 1.021 100 S CA 0.722 58.883 58.200 -0.066 0.000 0.974 100 S CB -0.236 62.901 63.200 -0.106 0.000 0.800 100 S HN 0.244 nan 8.310 nan 0.000 0.484 101 L N 0.574 121.767 121.223 -0.050 0.000 2.056 101 L HA 0.016 4.361 4.340 0.009 0.000 0.207 101 L C 2.615 179.552 176.870 0.112 0.000 1.078 101 L CA 1.209 56.047 54.840 -0.004 0.000 0.749 101 L CB -0.502 41.576 42.059 0.032 0.000 0.901 101 L HN 0.341 nan 8.230 nan 0.000 0.433 102 L N -0.384 120.897 121.223 0.097 0.000 2.083 102 L HA -0.204 4.142 4.340 0.009 0.000 0.209 102 L C 2.236 179.127 176.870 0.036 0.000 1.083 102 L CA 0.875 55.754 54.840 0.065 0.000 0.752 102 L CB -0.620 41.441 42.059 0.004 0.000 0.899 102 L HN 0.364 nan 8.230 nan 0.000 0.433 103 N N 0.097 118.807 118.700 0.017 0.000 2.188 103 N HA -0.155 4.591 4.740 0.009 0.000 0.184 103 N C 1.742 177.262 175.510 0.016 0.000 1.018 103 N CA 0.930 53.983 53.050 0.005 0.000 0.858 103 N CB -0.318 38.163 38.487 -0.010 0.000 0.989 103 N HN 0.163 nan 8.380 nan 0.000 0.426 104 L N 0.976 122.211 121.223 0.020 0.000 2.093 104 L HA 0.060 4.406 4.340 0.009 0.000 0.208 104 L C 2.019 178.937 176.870 0.081 0.000 1.085 104 L CA 1.315 56.179 54.840 0.040 0.000 0.755 104 L CB -0.882 41.175 42.059 -0.004 0.000 0.904 104 L HN 0.116 nan 8.230 nan 0.000 0.435 105 A N -0.747 122.138 122.820 0.108 0.000 1.877 105 A HA -0.224 4.101 4.320 0.009 0.000 0.216 105 A C 2.200 179.816 177.584 0.053 0.000 1.186 105 A CA 1.827 53.943 52.037 0.131 0.000 0.620 105 A CB -0.652 18.481 19.000 0.222 0.000 0.822 105 A HN 0.586 nan 8.150 nan 0.000 0.443 106 E N -0.373 119.841 120.200 0.024 0.000 2.077 106 E HA -0.125 4.230 4.350 0.009 0.000 0.193 106 E C 2.347 178.936 176.600 -0.020 0.000 0.989 106 E CA 0.918 57.313 56.400 -0.008 0.000 0.800 106 E CB -0.291 29.402 29.700 -0.012 0.000 0.746 106 E HN 0.615 nan 8.360 nan 0.000 0.452 107 A N 1.524 124.343 122.820 -0.001 0.000 1.908 107 A HA -0.178 4.148 4.320 0.009 0.000 0.218 107 A C 2.401 179.975 177.584 -0.017 0.000 1.181 107 A CA 1.843 53.878 52.037 -0.005 0.000 0.627 107 A CB -0.705 18.309 19.000 0.023 0.000 0.818 107 A HN 0.310 nan 8.150 nan 0.000 0.445 108 A N -0.929 121.898 122.820 0.012 0.000 1.902 108 A HA -0.128 4.197 4.320 0.009 0.000 0.217 108 A C 2.495 180.015 177.584 -0.107 0.000 1.181 108 A CA 2.248 54.282 52.037 -0.005 0.000 0.623 108 A CB -1.025 18.010 19.000 0.060 0.000 0.818 108 A HN 0.565 nan 8.150 nan 0.000 0.443 109 S N -1.188 114.450 115.700 -0.103 0.000 2.368 109 S HA -0.147 4.329 4.470 0.009 0.000 0.225 109 S C 2.092 176.533 174.600 -0.265 0.000 1.030 109 S CA 2.168 60.271 58.200 -0.162 0.000 0.999 109 S CB -0.591 62.560 63.200 -0.082 0.000 0.844 109 S HN 0.627 nan 8.310 nan 0.000 0.459 110 T N 1.342 115.768 114.554 -0.213 0.000 2.684 110 T HA -0.139 4.216 4.350 0.009 0.000 0.267 110 T C 1.757 176.223 174.700 -0.390 0.000 1.036 110 T CA 1.583 63.532 62.100 -0.252 0.000 1.148 110 T CB -0.579 68.211 68.868 -0.130 0.000 0.863 110 T HN 0.802 nan 8.240 nan 0.000 0.436 111 C N 0.635 119.763 119.300 -0.286 0.000 2.492 111 C HA 0.502 4.968 4.460 0.009 0.000 0.317 111 C C 0.466 175.337 174.990 -0.198 0.000 1.347 111 C CA -1.068 57.814 59.018 -0.227 0.000 1.759 111 C CB -2.231 25.460 27.740 -0.082 0.000 2.127 111 C HN 0.702 nan 8.230 nan 0.000 0.579 112 H N -0.223 118.729 119.070 -0.197 0.000 2.770 112 H HA -0.147 4.412 4.556 0.004 0.000 0.309 112 H C -0.230 174.794 175.328 -0.506 0.000 1.206 112 H CA 1.103 56.888 56.048 -0.439 0.000 1.147 112 H CB -1.318 28.329 29.762 -0.193 0.000 1.422 112 H HN 0.630 nan 8.280 nan 0.000 0.420 113 D N 0.150 120.384 120.400 -0.276 0.000 2.522 113 D HA 0.065 4.711 4.640 0.009 0.000 0.218 113 D C 0.574 176.833 176.300 -0.068 0.000 1.149 113 D CA -0.224 53.726 54.000 -0.084 0.000 0.981 113 D CB -0.254 40.553 40.800 0.013 0.000 1.041 113 D HN 0.271 nan 8.370 nan 0.000 0.518 114 F N 1.479 121.509 119.950 0.135 0.000 2.259 114 F HA -0.039 4.494 4.527 0.010 0.000 0.298 114 F C 2.469 178.348 175.800 0.133 0.000 1.088 114 F CA 0.652 58.726 58.000 0.123 0.000 1.358 114 F CB -0.303 38.757 39.000 0.101 0.000 1.040 114 F HN 0.405 nan 8.300 nan 0.000 0.505 115 A N -0.025 122.988 122.820 0.321 0.000 1.873 115 A HA -0.098 4.227 4.320 0.009 0.000 0.215 115 A C 2.354 180.105 177.584 0.278 0.000 1.186 115 A CA 1.810 54.033 52.037 0.310 0.000 0.616 115 A CB -1.164 18.041 19.000 0.342 0.000 0.823 115 A HN 0.151 nan 8.150 nan 0.000 0.442 116 V N 0.063 120.137 119.914 0.267 0.000 2.295 116 V HA -0.323 3.803 4.120 0.009 0.000 0.246 116 V C 2.653 178.849 176.094 0.170 0.000 1.049 116 V CA 2.247 64.680 62.300 0.222 0.000 1.024 116 V CB -0.761 31.244 31.823 0.302 0.000 0.648 116 V HN 0.563 nan 8.190 nan 0.000 0.447 117 M N -0.119 119.574 119.600 0.155 0.000 2.149 117 M HA -0.181 4.304 4.480 0.009 0.000 0.261 117 M C 2.336 178.720 176.300 0.140 0.000 1.064 117 M CA 2.161 57.549 55.300 0.148 0.000 1.102 117 M CB -0.572 32.103 32.600 0.125 0.000 1.369 117 M HN 0.418 nan 8.290 nan 0.000 0.408 118 A N -0.252 122.658 122.820 0.150 0.000 1.969 118 A HA -0.163 4.162 4.320 0.009 0.000 0.218 118 A C 1.945 179.561 177.584 0.053 0.000 1.169 118 A CA 1.081 53.186 52.037 0.114 0.000 0.635 118 A CB -0.862 18.223 19.000 0.143 0.000 0.810 118 A HN 0.501 nan 8.150 nan 0.000 0.445 119 F N 0.704 120.552 119.950 -0.169 0.000 2.134 119 F HA -0.097 4.434 4.527 0.007 0.000 0.299 119 F C 1.750 177.447 175.800 -0.170 0.000 1.097 119 F CA 1.583 59.379 58.000 -0.340 0.000 1.264 119 F CB -0.229 38.230 39.000 -0.901 0.000 1.001 119 F HN 0.134 nan 8.300 nan 0.000 0.479 120 L N -0.259 120.847 121.223 -0.195 0.000 2.313 120 L HA -0.127 4.218 4.340 0.009 0.000 0.214 120 L C 1.940 178.586 176.870 -0.373 0.000 1.119 120 L CA 0.915 55.575 54.840 -0.300 0.000 0.809 120 L CB -0.939 40.947 42.059 -0.289 0.000 0.933 120 L HN 0.185 nan 8.230 nan 0.000 0.449 121 N N 0.599 119.203 118.700 -0.160 0.000 2.037 121 N HA -0.187 4.558 4.740 0.009 0.000 0.196 121 N C -0.966 174.467 175.510 -0.127 0.000 1.034 121 N CA 1.562 54.598 53.050 -0.023 0.000 0.861 121 N CB -0.783 37.721 38.487 0.029 0.000 1.039 121 N HN 0.295 nan 8.380 nan 0.000 0.427 122 P HA -0.112 nan 4.420 nan 0.000 0.220 122 P C 0.668 177.691 177.300 -0.463 0.000 1.148 122 P CA 1.183 64.047 63.100 -0.393 0.000 0.803 122 P CB -0.100 31.263 31.700 -0.562 0.000 0.782 123 F N -0.494 119.232 119.950 -0.374 0.000 2.206 123 F HA -0.060 4.472 4.527 0.009 0.000 0.298 123 F C 2.614 178.281 175.800 -0.222 0.000 1.090 123 F CA 1.199 58.986 58.000 -0.354 0.000 1.323 123 F CB -1.440 37.318 39.000 -0.404 0.000 1.028 123 F HN 0.062 nan 8.300 nan 0.000 0.492 124 H N -0.178 118.925 119.070 0.056 0.000 2.319 124 H HA -0.143 4.418 4.556 0.008 0.000 0.299 124 H C 2.209 177.534 175.328 -0.006 0.000 1.092 124 H CA 1.610 57.670 56.048 0.020 0.000 1.302 124 H CB -0.330 29.438 29.762 0.009 0.000 1.373 124 H HN 0.175 nan 8.280 nan 0.000 0.497 125 L N 0.259 121.532 121.223 0.083 0.000 2.056 125 L HA -0.191 4.154 4.340 0.009 0.000 0.207 125 L C 2.720 179.590 176.870 0.000 0.000 1.078 125 L CA 1.193 56.047 54.840 0.024 0.000 0.749 125 L CB -0.431 41.619 42.059 -0.015 0.000 0.901 125 L HN 0.353 nan 8.230 nan 0.000 0.433 126 Q N -0.209 119.566 119.800 -0.042 0.000 2.061 126 Q HA -0.269 4.076 4.340 0.009 0.000 0.204 126 Q C 2.319 178.338 176.000 0.031 0.000 0.984 126 Q CA 1.639 57.421 55.803 -0.034 0.000 0.846 126 Q CB 0.051 28.719 28.738 -0.116 0.000 0.902 126 Q HN 0.400 nan 8.270 nan 0.000 0.421 127 Q N -0.349 119.485 119.800 0.055 0.000 2.170 127 Q HA -0.122 4.223 4.340 0.009 0.000 0.203 127 Q C 2.216 178.260 176.000 0.073 0.000 0.976 127 Q CA 1.243 57.095 55.803 0.083 0.000 0.858 127 Q CB -0.297 28.499 28.738 0.097 0.000 0.907 127 Q HN 0.330 nan 8.270 nan 0.000 0.433 128 V N 2.034 121.983 119.914 0.060 0.000 2.295 128 V HA -0.271 3.854 4.120 0.009 0.000 0.246 128 V C 1.896 178.017 176.094 0.045 0.000 1.049 128 V CA 1.858 64.186 62.300 0.046 0.000 1.024 128 V CB -0.595 31.248 31.823 0.034 0.000 0.648 128 V HN 0.345 nan 8.190 nan 0.000 0.447 129 N N 0.052 118.777 118.700 0.042 0.000 2.084 129 N HA -0.156 4.589 4.740 0.009 0.000 0.190 129 N C 1.799 177.353 175.510 0.073 0.000 1.030 129 N CA 1.388 54.466 53.050 0.046 0.000 0.849 129 N CB -0.423 38.085 38.487 0.034 0.000 1.012 129 N HN 0.505 nan 8.380 nan 0.000 0.423 130 E N 1.285 121.541 120.200 0.093 0.000 2.049 130 E HA -0.185 4.170 4.350 0.009 0.000 0.198 130 E C 1.773 178.456 176.600 0.139 0.000 1.007 130 E CA 1.052 57.534 56.400 0.136 0.000 0.809 130 E CB -0.346 29.450 29.700 0.159 0.000 0.749 130 E HN 0.560 nan 8.360 nan 0.000 0.450 131 E N 0.388 120.653 120.200 0.108 0.000 2.150 131 E HA -0.175 4.180 4.350 0.009 0.000 0.193 131 E C 1.846 178.488 176.600 0.070 0.000 0.985 131 E CA 1.088 57.544 56.400 0.092 0.000 0.814 131 E CB -0.054 29.688 29.700 0.070 0.000 0.752 131 E HN 0.240 nan 8.360 nan 0.000 0.466 132 D N 0.916 121.351 120.400 0.057 0.000 2.103 132 D HA -0.165 4.480 4.640 0.009 0.000 0.199 132 D C 1.954 178.273 176.300 0.032 0.000 0.978 132 D CA 1.161 55.182 54.000 0.035 0.000 0.829 132 D CB 0.114 40.930 40.800 0.027 0.000 0.981 132 D HN -0.092 nan 8.370 nan 0.000 0.464 133 K N -0.348 120.087 120.400 0.058 0.000 2.032 133 K HA -0.112 4.213 4.320 0.009 0.000 0.209 133 K C 2.125 178.750 176.600 0.043 0.000 1.048 133 K CA 1.313 57.637 56.287 0.061 0.000 0.927 133 K CB -0.143 32.431 32.500 0.124 0.000 0.712 133 K HN 0.221 nan 8.250 nan 0.000 0.441 134 I N 0.026 120.662 120.570 0.109 0.000 2.286 134 I HA -0.131 4.044 4.170 0.009 0.000 0.245 134 I C 2.354 178.487 176.117 0.027 0.000 1.104 134 I CA 1.260 62.638 61.300 0.130 0.000 1.397 134 I CB -0.398 37.760 38.000 0.264 0.000 1.072 134 I HN 0.333 nan 8.210 nan 0.000 0.417 135 G N -0.567 108.248 108.800 0.024 0.000 2.442 135 G HA2 -0.303 3.662 3.960 0.009 0.000 0.219 135 G HA3 -0.303 3.662 3.960 0.009 0.000 0.219 135 G C 1.791 176.651 174.900 -0.066 0.000 1.141 135 G CA 1.153 46.246 45.100 -0.012 0.000 0.763 135 G HN 0.379 nan 8.290 nan 0.000 0.554 136 S N 0.053 115.708 115.700 -0.076 0.000 2.355 136 S HA -0.028 4.448 4.470 0.009 0.000 0.222 136 S C 2.414 176.892 174.600 -0.203 0.000 1.031 136 S CA 1.005 59.138 58.200 -0.111 0.000 0.993 136 S CB -0.263 62.887 63.200 -0.084 0.000 0.859 136 S HN 0.361 nan 8.310 nan 0.000 0.453 137 I N 1.155 121.544 120.570 -0.302 0.000 2.286 137 I HA -0.149 4.027 4.170 0.009 0.000 0.248 137 I C 2.298 178.045 176.117 -0.618 0.000 1.115 137 I CA 0.770 61.731 61.300 -0.564 0.000 1.392 137 I CB -0.310 37.129 38.000 -0.936 0.000 1.065 137 I HN 0.325 nan 8.210 nan 0.000 0.418 138 L N 1.180 122.138 121.223 -0.441 0.000 2.017 138 L HA -0.168 4.178 4.340 0.009 0.000 0.208 138 L C 2.580 179.316 176.870 -0.223 0.000 1.073 138 L CA 2.166 56.824 54.840 -0.303 0.000 0.745 138 L CB -0.800 41.198 42.059 -0.101 0.000 0.894 138 L HN 0.192 nan 8.230 nan 0.000 0.432 139 A N -0.539 122.177 122.820 -0.173 0.000 1.883 139 A HA -0.262 4.063 4.320 0.009 0.000 0.217 139 A C 2.329 179.826 177.584 -0.145 0.000 1.186 139 A CA 2.146 54.106 52.037 -0.128 0.000 0.624 139 A CB -0.553 18.388 19.000 -0.098 0.000 0.822 139 A HN 0.530 nan 8.150 nan 0.000 0.444 140 K N -0.578 119.708 120.400 -0.190 0.000 2.009 140 K HA -0.095 4.230 4.320 0.009 0.000 0.210 140 K C 1.927 178.411 176.600 -0.193 0.000 1.049 140 K CA 1.493 57.669 56.287 -0.185 0.000 0.929 140 K CB -0.550 31.819 32.500 -0.220 0.000 0.714 140 K HN 0.270 nan 8.250 nan 0.000 0.440 141 V N 1.561 121.304 119.914 -0.285 0.000 2.252 141 V HA -0.316 3.809 4.120 0.009 0.000 0.249 141 V C 2.227 178.232 176.094 -0.148 0.000 1.056 141 V CA 2.364 64.508 62.300 -0.261 0.000 1.022 141 V CB -0.773 30.806 31.823 -0.406 0.000 0.641 141 V HN 0.467 nan 8.190 nan 0.000 0.445 142 T N -0.780 113.696 114.554 -0.130 0.000 2.720 142 T HA -0.242 4.113 4.350 0.009 0.000 0.268 142 T C 1.760 176.427 174.700 -0.056 0.000 1.037 142 T CA 1.817 63.872 62.100 -0.076 0.000 1.144 142 T CB -0.399 68.429 68.868 -0.066 0.000 0.864 142 T HN 0.513 nan 8.240 nan 0.000 0.444 143 D N 0.944 121.304 120.400 -0.066 0.000 2.084 143 D HA -0.072 4.573 4.640 0.009 0.000 0.196 143 D C 2.194 178.473 176.300 -0.035 0.000 0.985 143 D CA 1.102 55.074 54.000 -0.048 0.000 0.826 143 D CB -0.151 40.616 40.800 -0.054 0.000 0.978 143 D HN 0.467 nan 8.370 nan 0.000 0.456 144 E N -0.297 119.877 120.200 -0.043 0.000 2.204 144 E HA -0.149 4.206 4.350 0.009 0.000 0.195 144 E C 1.406 178.012 176.600 0.009 0.000 0.990 144 E CA 0.493 56.882 56.400 -0.018 0.000 0.821 144 E CB -0.068 29.618 29.700 -0.023 0.000 0.750 144 E HN 0.141 nan 8.360 nan 0.000 0.477 145 N N 0.655 119.356 118.700 0.002 0.000 2.521 145 N HA -0.023 4.722 4.740 0.009 0.000 0.188 145 N C 1.056 176.585 175.510 0.032 0.000 1.146 145 N CA 0.288 53.358 53.050 0.032 0.000 0.893 145 N CB 0.178 38.679 38.487 0.023 0.000 0.975 145 N HN 0.054 nan 8.380 nan 0.000 0.451 146 R N -1.474 119.036 120.500 0.017 0.000 2.189 146 R HA 0.076 4.421 4.340 0.009 0.000 0.218 146 R C -0.008 176.306 176.300 0.023 0.000 1.074 146 R CA 0.764 56.874 56.100 0.016 0.000 0.991 146 R CB 0.082 30.385 30.300 0.005 0.000 0.883 146 R HN 0.026 nan 8.270 nan 0.000 0.457 147 T N 2.348 116.918 114.554 0.028 0.000 2.770 147 T HA 0.283 4.638 4.350 0.009 0.000 0.283 147 T C -2.560 172.168 174.700 0.047 0.000 0.988 147 T CA -1.695 60.423 62.100 0.031 0.000 0.957 147 T CB 2.016 70.898 68.868 0.023 0.000 0.930 147 T HN -0.170 nan 8.240 nan 0.000 0.443 148 P HA 0.240 nan 4.420 nan 0.000 0.263 148 P C 1.082 178.417 177.300 0.058 0.000 1.195 148 P CA 0.870 64.006 63.100 0.059 0.000 0.762 148 P CB 0.329 32.058 31.700 0.047 0.000 0.799 149 G N 2.469 111.317 108.800 0.080 0.000 2.299 149 G HA2 -0.332 3.633 3.960 0.009 0.000 0.237 149 G HA3 -0.332 3.633 3.960 0.009 0.000 0.237 149 G C 0.731 175.677 174.900 0.076 0.000 1.027 149 G CA 0.278 45.417 45.100 0.065 0.000 0.619 149 G HN 0.537 nan 8.290 nan 0.000 0.513 150 L N 0.668 121.937 121.223 0.077 0.000 2.056 150 L HA 0.311 4.656 4.340 0.009 0.000 0.207 150 L C 2.576 179.506 176.870 0.100 0.000 1.078 150 L CA 2.716 57.595 54.840 0.066 0.000 0.749 150 L CB -0.593 41.493 42.059 0.044 0.000 0.901 150 L HN 0.405 nan 8.230 nan 0.000 0.433 151 L N -0.182 121.130 121.223 0.148 0.000 2.043 151 L HA -0.245 4.100 4.340 0.009 0.000 0.212 151 L C 2.685 179.779 176.870 0.374 0.000 1.075 151 L CA 1.809 56.779 54.840 0.217 0.000 0.752 151 L CB -0.765 41.431 42.059 0.229 0.000 0.891 151 L HN 0.288 nan 8.230 nan 0.000 0.432 152 R N -0.357 120.344 120.500 0.336 0.000 2.170 152 R HA -0.130 4.215 4.340 0.009 0.000 0.242 152 R C 2.128 178.472 176.300 0.073 0.000 1.145 152 R CA 1.671 57.835 56.100 0.107 0.000 0.984 152 R CB -0.553 29.691 30.300 -0.093 0.000 0.869 152 R HN 0.663 nan 8.270 nan 0.000 0.455 153 S N -0.567 115.180 115.700 0.078 0.000 2.558 153 S HA 0.003 4.478 4.470 0.009 0.000 0.217 153 S C 1.541 176.173 174.600 0.052 0.000 0.975 153 S CA 0.251 58.478 58.200 0.045 0.000 0.912 153 S CB -0.029 63.185 63.200 0.024 0.000 0.776 153 S HN 0.266 nan 8.310 nan 0.000 0.526 154 L N 2.619 123.890 121.223 0.079 0.000 2.109 154 L HA 0.081 4.426 4.340 0.009 0.000 0.207 154 L C 1.767 178.677 176.870 0.065 0.000 1.086 154 L CA 1.793 56.661 54.840 0.047 0.000 0.760 154 L CB -0.789 41.278 42.059 0.013 0.000 0.910 154 L HN 0.181 nan 8.230 nan 0.000 0.437 155 D N -1.212 119.275 120.400 0.145 0.000 2.097 155 D HA -0.175 4.470 4.640 0.009 0.000 0.197 155 D C 2.122 178.472 176.300 0.084 0.000 0.984 155 D CA 1.448 55.546 54.000 0.163 0.000 0.826 155 D CB 0.073 41.064 40.800 0.318 0.000 0.973 155 D HN 0.178 nan 8.370 nan 0.000 0.460 156 V N 0.402 120.347 119.914 0.052 0.000 2.392 156 V HA -0.166 3.959 4.120 0.009 0.000 0.249 156 V C 1.749 177.857 176.094 0.023 0.000 1.059 156 V CA 1.577 63.890 62.300 0.022 0.000 1.051 156 V CB -0.439 31.385 31.823 0.002 0.000 0.658 156 V HN 0.381 nan 8.190 nan 0.000 0.455 157 V N -0.921 119.007 119.914 0.024 0.000 2.836 157 V HA 0.356 4.482 4.120 0.009 0.000 0.368 157 V C 0.744 176.852 176.094 0.023 0.000 1.452 157 V CA -0.778 61.533 62.300 0.018 0.000 1.586 157 V CB -1.200 30.628 31.823 0.010 0.000 1.436 157 V HN 0.334 nan 8.190 nan 0.000 0.541 158 S N 0.000 115.721 115.700 0.035 0.000 2.498 158 S HA 0.000 4.475 4.470 0.009 0.000 0.327 158 S CA 0.000 58.229 58.200 0.049 0.000 1.107 158 S CB 0.000 63.239 63.200 0.065 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517