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 1wvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE NVDFDSESPR KPEIQNEIID LHNSLRRSVN PTASNMLKME WYPEAAANAE DATA SEQUENCE RWAYRcIESH SSRDSRVIGG IKcGENIYMA TYPAKWTDII HAWHGEYKDF DATA SEQUENCE KYGVGAVPSD AVIGHYTQIV WYKSYRAGcA AAYcPSSKYS YFYVcQYcPA DATA SEQUENCE GNIIGKTATP YKSGPPcGDc PSDcDNGLcT NPcTRENEFT NcDSLVQKSS DATA SEQUENCE cQDNYMKSKc PAScFcQNKI I 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.576 175.510 0.111 0.000 1.280 1 N CA 0.000 53.083 53.050 0.056 0.000 0.885 1 N CB 0.000 38.540 38.487 0.088 0.000 1.341 2 V N 0.102 120.068 119.914 0.087 0.000 3.085 2 V HA -0.000 4.120 4.120 -0.000 0.000 0.245 2 V C 1.010 177.154 176.094 0.083 0.000 1.114 2 V CA 1.094 63.440 62.300 0.076 0.000 1.108 2 V CB -0.203 31.646 31.823 0.044 0.000 0.798 2 V HN 0.607 nan 8.190 nan 0.000 0.471 3 D N 0.318 120.769 120.400 0.085 0.000 2.117 3 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 3 D C 1.933 178.299 176.300 0.109 0.000 0.982 3 D CA 1.289 55.332 54.000 0.071 0.000 0.828 3 D CB -0.151 40.679 40.800 0.050 0.000 0.967 3 D HN 0.410 nan 8.370 nan 0.000 0.464 4 F N 2.450 122.408 119.950 0.013 0.000 2.069 4 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 4 F C 1.727 177.591 175.800 0.106 0.000 1.113 4 F CA 1.591 59.632 58.000 0.067 0.000 1.214 4 F CB -0.167 38.898 39.000 0.107 0.000 0.978 4 F HN -0.215 nan 8.300 nan 0.000 0.474 5 D N -0.261 120.216 120.400 0.129 0.000 2.144 5 D HA -0.157 4.482 4.640 -0.000 0.000 0.199 5 D C 2.495 178.788 176.300 -0.011 0.000 0.984 5 D CA 1.663 55.683 54.000 0.033 0.000 0.834 5 D CB -0.685 40.179 40.800 0.108 0.000 0.955 5 D HN 0.427 nan 8.370 nan 0.000 0.465 6 S N -0.400 115.307 115.700 0.013 0.000 2.515 6 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 6 S C 1.468 176.076 174.600 0.014 0.000 0.987 6 S CA 0.569 58.776 58.200 0.011 0.000 0.936 6 S CB 0.122 63.334 63.200 0.019 0.000 0.766 6 S HN -0.033 nan 8.310 nan 0.000 0.528 7 E N 1.428 121.626 120.200 -0.003 0.000 2.558 7 E HA 0.358 4.708 4.350 -0.000 0.000 0.205 7 E C -0.153 176.526 176.600 0.131 0.000 1.006 7 E CA -0.195 56.247 56.400 0.070 0.000 0.961 7 E CB 0.572 30.270 29.700 -0.004 0.000 1.044 7 E HN 0.387 nan 8.360 nan 0.000 0.465 8 S N 0.887 116.583 115.700 -0.006 0.000 2.537 8 S HA 0.077 4.547 4.470 -0.000 0.000 0.286 8 S C -1.741 172.912 174.600 0.089 0.000 1.299 8 S CA -1.174 57.021 58.200 -0.009 0.000 1.067 8 S CB 0.770 63.936 63.200 -0.056 0.000 0.864 8 S HN 0.006 nan 8.310 nan 0.000 0.494 9 P HA 0.038 nan 4.420 nan 0.000 0.225 9 P C 0.771 178.029 177.300 -0.070 0.000 1.148 9 P CA 0.755 63.876 63.100 0.035 0.000 0.779 9 P CB 0.139 31.969 31.700 0.216 0.000 0.780 10 R N -0.746 119.755 120.500 0.001 0.000 2.307 10 R HA 0.063 4.402 4.340 -0.000 0.000 0.199 10 R C 0.588 176.828 176.300 -0.101 0.000 1.000 10 R CA 0.424 56.510 56.100 -0.022 0.000 1.023 10 R CB -0.150 30.177 30.300 0.045 0.000 0.908 10 R HN 0.192 nan 8.270 nan 0.000 0.473 11 K N 0.775 121.102 120.400 -0.123 0.000 2.312 11 K HA 0.086 4.406 4.320 -0.000 0.000 0.287 11 K C -1.960 174.505 176.600 -0.225 0.000 1.062 11 K CA -1.758 54.451 56.287 -0.131 0.000 0.934 11 K CB 1.241 33.689 32.500 -0.086 0.000 1.027 11 K HN -0.201 nan 8.250 nan 0.000 0.478 12 P HA -0.244 nan 4.420 nan 0.000 0.216 12 P C 0.626 177.777 177.300 -0.249 0.000 1.157 12 P CA 1.330 64.281 63.100 -0.249 0.000 0.880 12 P CB 0.315 31.922 31.700 -0.156 0.000 0.791 13 E N -1.218 118.881 120.200 -0.169 0.000 2.208 13 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 13 E C 1.942 178.450 176.600 -0.153 0.000 0.988 13 E CA 0.713 57.032 56.400 -0.135 0.000 0.828 13 E CB -0.528 29.124 29.700 -0.081 0.000 0.763 13 E HN 0.254 nan 8.360 nan 0.000 0.478 14 I N 1.211 121.669 120.570 -0.186 0.000 2.353 14 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 14 I C 2.215 178.122 176.117 -0.350 0.000 1.119 14 I CA 1.013 62.201 61.300 -0.187 0.000 1.417 14 I CB -0.898 37.023 38.000 -0.131 0.000 1.078 14 I HN 0.139 nan 8.210 nan 0.000 0.421 15 Q N 0.562 120.032 119.800 -0.550 0.000 2.050 15 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 15 Q C 1.936 177.701 176.000 -0.392 0.000 0.980 15 Q CA 1.725 57.015 55.803 -0.854 0.000 0.840 15 Q CB -0.339 27.523 28.738 -1.461 0.000 0.898 15 Q HN 0.597 nan 8.270 nan 0.000 0.424 16 N N 0.367 118.900 118.700 -0.277 0.000 2.205 16 N HA -0.208 4.532 4.740 -0.000 0.000 0.186 16 N C 1.772 177.240 175.510 -0.069 0.000 1.015 16 N CA 0.870 53.843 53.050 -0.128 0.000 0.862 16 N CB 0.013 38.437 38.487 -0.104 0.000 0.986 16 N HN 0.303 nan 8.380 nan 0.000 0.429 17 E N 1.350 121.498 120.200 -0.088 0.000 2.046 17 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 17 E C 1.924 178.529 176.600 0.009 0.000 0.982 17 E CA 0.761 57.144 56.400 -0.028 0.000 0.800 17 E CB 0.037 29.726 29.700 -0.018 0.000 0.756 17 E HN 0.292 nan 8.360 nan 0.000 0.449 18 I N 1.098 121.642 120.570 -0.042 0.000 2.208 18 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 18 I C 2.248 178.485 176.117 0.200 0.000 1.097 18 I CA 0.665 61.994 61.300 0.048 0.000 1.363 18 I CB -0.220 37.697 38.000 -0.138 0.000 1.051 18 I HN 0.291 nan 8.210 nan 0.000 0.413 19 I N 0.584 121.218 120.570 0.107 0.000 2.252 19 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 19 I C 2.035 178.227 176.117 0.125 0.000 1.102 19 I CA 1.647 63.015 61.300 0.112 0.000 1.385 19 I CB -1.272 36.791 38.000 0.106 0.000 1.064 19 I HN 0.225 nan 8.210 nan 0.000 0.414 20 D N 0.579 121.029 120.400 0.083 0.000 2.178 20 D HA -0.108 4.531 4.640 -0.000 0.000 0.202 20 D C 2.352 178.698 176.300 0.076 0.000 0.974 20 D CA 0.553 54.592 54.000 0.066 0.000 0.841 20 D CB -0.078 40.743 40.800 0.035 0.000 0.953 20 D HN 0.202 nan 8.370 nan 0.000 0.478 21 L N 0.093 121.371 121.223 0.092 0.000 2.005 21 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 21 L C 2.126 179.021 176.870 0.042 0.000 1.072 21 L CA 1.565 56.426 54.840 0.036 0.000 0.744 21 L CB -0.279 41.772 42.059 -0.014 0.000 0.895 21 L HN 0.111 nan 8.230 nan 0.000 0.433 22 H N -0.096 118.998 119.070 0.040 0.000 2.353 22 H HA -0.170 4.385 4.556 -0.001 0.000 0.298 22 H C 2.085 177.436 175.328 0.040 0.000 1.103 22 H CA 1.990 58.080 56.048 0.070 0.000 1.293 22 H CB -0.073 29.772 29.762 0.138 0.000 1.372 22 H HN 0.339 nan 8.280 nan 0.000 0.501 23 N N -0.502 118.299 118.700 0.168 0.000 2.309 23 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 23 N C 2.024 177.559 175.510 0.042 0.000 1.018 23 N CA 1.011 54.115 53.050 0.090 0.000 0.876 23 N CB -0.207 38.324 38.487 0.074 0.000 0.972 23 N HN 0.242 nan 8.380 nan 0.000 0.434 24 S N 0.638 116.358 115.700 0.033 0.000 2.368 24 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 24 S C 1.982 176.571 174.600 -0.017 0.000 1.029 24 S CA 0.532 58.737 58.200 0.008 0.000 0.988 24 S CB -0.061 63.146 63.200 0.013 0.000 0.838 24 S HN 0.197 nan 8.310 nan 0.000 0.462 25 L N 0.558 121.754 121.223 -0.044 0.000 2.109 25 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 25 L C 2.841 179.693 176.870 -0.031 0.000 1.086 25 L CA 1.070 55.854 54.840 -0.094 0.000 0.760 25 L CB -0.400 41.529 42.059 -0.216 0.000 0.910 25 L HN 0.212 nan 8.230 nan 0.000 0.437 26 R N 0.427 120.922 120.500 -0.008 0.000 2.148 26 R HA -0.121 4.219 4.340 -0.000 0.000 0.227 26 R C 2.151 178.405 176.300 -0.078 0.000 1.103 26 R CA 1.161 57.244 56.100 -0.030 0.000 0.983 26 R CB -0.163 30.147 30.300 0.015 0.000 0.874 26 R HN 0.454 nan 8.270 nan 0.000 0.451 27 R N -0.057 120.413 120.500 -0.051 0.000 2.317 27 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 27 R C 0.910 177.169 176.300 -0.068 0.000 0.914 27 R CA 0.978 57.040 56.100 -0.063 0.000 1.060 27 R CB 0.377 30.657 30.300 -0.034 0.000 1.015 27 R HN 0.016 nan 8.270 nan 0.000 0.498 28 S N -0.220 115.444 115.700 -0.060 0.000 2.749 28 S HA 0.177 4.647 4.470 -0.000 0.000 0.246 28 S C 0.743 175.315 174.600 -0.047 0.000 1.023 28 S CA -0.268 57.905 58.200 -0.046 0.000 1.012 28 S CB -0.020 63.168 63.200 -0.020 0.000 0.942 28 S HN 0.226 nan 8.310 nan 0.000 0.531 29 V N 0.318 120.180 119.914 -0.087 0.000 3.484 29 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 29 V C -0.016 176.050 176.094 -0.048 0.000 1.116 29 V CA -0.339 61.924 62.300 -0.062 0.000 1.187 29 V CB 0.029 31.690 31.823 -0.269 0.000 1.062 29 V HN 0.509 nan 8.190 nan 0.000 0.489 30 N N 1.325 120.061 118.700 0.060 0.000 2.503 30 N HA 0.536 5.276 4.740 -0.000 0.000 0.287 30 N C -2.547 173.045 175.510 0.137 0.000 1.096 30 N CA -1.179 51.904 53.050 0.055 0.000 0.936 30 N CB 1.825 40.323 38.487 0.019 0.000 1.570 30 N HN 0.868 nan 8.380 nan 0.000 0.504 31 P HA 0.121 nan 4.420 nan 0.000 0.271 31 P C -0.272 177.009 177.300 -0.031 0.000 1.238 31 P CA -0.144 62.932 63.100 -0.039 0.000 0.794 31 P CB 0.058 31.663 31.700 -0.160 0.000 0.959 32 T N -2.185 112.326 114.554 -0.072 0.000 2.900 32 T HA 0.456 4.806 4.350 -0.000 0.000 0.307 32 T C 0.224 174.839 174.700 -0.142 0.000 1.065 32 T CA -0.649 61.375 62.100 -0.126 0.000 1.105 32 T CB 0.255 69.072 68.868 -0.086 0.000 0.979 32 T HN 0.619 nan 8.240 nan 0.000 0.544 33 A N 1.428 124.090 122.820 -0.264 0.000 2.324 33 A HA 0.622 4.942 4.320 -0.000 0.000 0.330 33 A C 1.057 178.582 177.584 -0.097 0.000 1.165 33 A CA -0.415 51.498 52.037 -0.206 0.000 0.813 33 A CB 1.247 19.937 19.000 -0.517 0.000 1.197 33 A HN 1.138 nan 8.150 nan 0.000 0.484 34 S N 0.607 116.286 115.700 -0.035 0.000 2.524 34 S HA 0.009 4.479 4.470 -0.000 0.000 0.215 34 S C 0.481 175.065 174.600 -0.028 0.000 0.986 34 S CA 0.441 58.620 58.200 -0.034 0.000 0.911 34 S CB -0.135 63.049 63.200 -0.026 0.000 0.805 34 S HN 0.861 nan 8.310 nan 0.000 0.501 35 N N 0.481 119.170 118.700 -0.019 0.000 2.451 35 N HA 0.254 4.993 4.740 -0.000 0.000 0.271 35 N C -0.523 175.045 175.510 0.096 0.000 1.410 35 N CA -0.440 52.618 53.050 0.013 0.000 0.884 35 N CB -0.125 38.335 38.487 -0.045 0.000 1.332 35 N HN 0.310 nan 8.380 nan 0.000 0.498 36 M N 1.658 121.282 119.600 0.039 0.000 2.220 36 M HA 0.322 4.802 4.480 -0.000 0.000 0.343 36 M C -0.779 175.548 176.300 0.045 0.000 1.470 36 M CA -0.303 55.024 55.300 0.046 0.000 1.161 36 M CB 0.183 32.740 32.600 -0.072 0.000 1.737 36 M HN 0.141 nan 8.290 nan 0.000 0.464 37 L N 4.581 125.848 121.223 0.073 0.000 2.417 37 L HA 0.269 4.608 4.340 -0.000 0.000 0.268 37 L C 0.488 177.393 176.870 0.058 0.000 1.158 37 L CA -0.283 54.584 54.840 0.045 0.000 0.819 37 L CB 0.636 42.716 42.059 0.035 0.000 1.112 37 L HN 0.632 nan 8.230 nan 0.000 0.458 38 K N 3.245 123.671 120.400 0.043 0.000 2.350 38 K HA 0.220 4.540 4.320 -0.000 0.000 0.279 38 K C -0.370 176.293 176.600 0.105 0.000 1.027 38 K CA -0.293 56.029 56.287 0.058 0.000 0.969 38 K CB 0.789 33.310 32.500 0.036 0.000 0.954 38 K HN 0.506 nan 8.250 nan 0.000 0.474 39 M N 3.548 123.209 119.600 0.101 0.000 2.342 39 M HA 0.153 4.633 4.480 -0.000 0.000 0.332 39 M C -0.810 175.536 176.300 0.077 0.000 1.166 39 M CA 0.082 55.440 55.300 0.097 0.000 1.086 39 M CB 0.949 33.599 32.600 0.083 0.000 1.541 39 M HN 0.733 nan 8.290 nan 0.000 0.462 40 E N 2.875 123.105 120.200 0.050 0.000 2.390 40 E HA 0.206 4.556 4.350 -0.000 0.000 0.277 40 E C -1.571 175.068 176.600 0.065 0.000 0.939 40 E CA -0.997 55.447 56.400 0.073 0.000 0.769 40 E CB 0.927 30.677 29.700 0.083 0.000 1.251 40 E HN 0.785 nan 8.360 nan 0.000 0.450 41 W N 3.061 124.324 121.300 -0.061 0.000 2.209 41 W HA 0.066 4.726 4.660 -0.001 0.000 0.344 41 W C -1.272 175.260 176.519 0.021 0.000 1.285 41 W CA 0.335 57.642 57.345 -0.064 0.000 1.267 41 W CB 0.789 30.208 29.460 -0.068 0.000 1.167 41 W HN 0.636 nan 8.180 nan 0.000 0.574 42 Y N 8.140 127.972 120.300 -0.781 0.000 2.609 42 Y HA 0.255 4.805 4.550 0.000 0.000 0.350 42 Y C -1.893 173.654 175.900 -0.589 0.000 1.050 42 Y CA -3.234 54.557 58.100 -0.515 0.000 1.290 42 Y CB 0.448 38.626 38.460 -0.469 0.000 1.094 42 Y HN 0.137 nan 8.280 nan 0.000 0.583 43 P HA -0.280 nan 4.420 nan 0.000 0.219 43 P C 1.413 178.490 177.300 -0.372 0.000 1.161 43 P CA 2.217 65.240 63.100 -0.128 0.000 0.909 43 P CB 0.503 32.237 31.700 0.056 0.000 0.793 44 E N -0.485 119.348 120.200 -0.611 0.000 2.130 44 E HA -0.193 4.156 4.350 -0.000 0.000 0.196 44 E C 1.912 178.082 176.600 -0.717 0.000 0.998 44 E CA 1.727 57.719 56.400 -0.679 0.000 0.806 44 E CB -1.130 28.066 29.700 -0.841 0.000 0.738 44 E HN 0.150 nan 8.360 nan 0.000 0.459 45 A N 0.180 122.410 122.820 -0.984 0.000 2.014 45 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 45 A C 2.344 179.644 177.584 -0.472 0.000 1.163 45 A CA 1.629 53.287 52.037 -0.632 0.000 0.652 45 A CB -0.643 18.035 19.000 -0.537 0.000 0.808 45 A HN 0.352 nan 8.150 nan 0.000 0.449 46 A N -0.016 122.514 122.820 -0.483 0.000 1.897 46 A HA 0.249 4.569 4.320 -0.000 0.000 0.215 46 A C 2.490 179.973 177.584 -0.169 0.000 1.181 46 A CA 1.761 53.627 52.037 -0.284 0.000 0.620 46 A CB -0.979 17.961 19.000 -0.100 0.000 0.821 46 A HN 0.948 nan 8.150 nan 0.000 0.443 47 A N 0.224 122.945 122.820 -0.166 0.000 1.877 47 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 47 A C 2.087 179.605 177.584 -0.111 0.000 1.186 47 A CA 1.813 53.787 52.037 -0.105 0.000 0.620 47 A CB -0.710 18.231 19.000 -0.098 0.000 0.822 47 A HN 0.607 nan 8.150 nan 0.000 0.443 48 N N 0.163 118.772 118.700 -0.152 0.000 2.244 48 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 48 N C 1.836 177.305 175.510 -0.068 0.000 1.016 48 N CA 1.236 54.222 53.050 -0.107 0.000 0.866 48 N CB -0.167 38.232 38.487 -0.147 0.000 0.980 48 N HN 0.391 nan 8.380 nan 0.000 0.430 49 A N 0.979 123.729 122.820 -0.117 0.000 1.929 49 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 49 A C 2.054 179.580 177.584 -0.096 0.000 1.176 49 A CA 0.980 52.975 52.037 -0.071 0.000 0.628 49 A CB -0.330 18.596 19.000 -0.124 0.000 0.816 49 A HN 0.382 nan 8.150 nan 0.000 0.444 50 E N -0.391 119.683 120.200 -0.211 0.000 2.047 50 E HA -0.159 4.190 4.350 -0.000 0.000 0.191 50 E C 2.272 178.637 176.600 -0.391 0.000 0.987 50 E CA 0.834 56.923 56.400 -0.518 0.000 0.799 50 E CB -0.204 29.234 29.700 -0.437 0.000 0.752 50 E HN 0.471 nan 8.360 nan 0.000 0.449 51 R N 0.123 120.561 120.500 -0.103 0.000 2.154 51 R HA -0.188 4.152 4.340 -0.000 0.000 0.248 51 R C 2.127 178.495 176.300 0.113 0.000 1.155 51 R CA 1.561 57.684 56.100 0.038 0.000 0.979 51 R CB -0.256 30.084 30.300 0.067 0.000 0.869 51 R HN 0.485 nan 8.270 nan 0.000 0.452 52 W N 0.422 121.680 121.300 -0.070 0.000 2.526 52 W HA -0.015 4.645 4.660 0.002 0.000 0.294 52 W C 1.972 178.532 176.519 0.069 0.000 1.181 52 W CA 0.885 58.236 57.345 0.010 0.000 1.373 52 W CB -0.200 29.268 29.460 0.014 0.000 1.112 52 W HN 0.090 nan 8.180 nan 0.000 0.545 53 A N 0.641 123.377 122.820 -0.140 0.000 1.865 53 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 53 A C 1.628 179.216 177.584 0.006 0.000 1.191 53 A CA 1.887 53.833 52.037 -0.151 0.000 0.623 53 A CB -1.806 17.049 19.000 -0.241 0.000 0.826 53 A HN 0.473 nan 8.150 nan 0.000 0.444 54 Y N -0.315 119.979 120.300 -0.011 0.000 2.651 54 Y HA -0.086 4.466 4.550 0.003 0.000 0.293 54 Y C 2.231 178.074 175.900 -0.095 0.000 1.151 54 Y CA 0.892 58.979 58.100 -0.022 0.000 1.362 54 Y CB -0.761 37.706 38.460 0.012 0.000 0.973 54 Y HN 0.412 nan 8.280 nan 0.000 0.561 55 R N -0.429 120.035 120.500 -0.061 0.000 2.236 55 R HA 0.030 4.370 4.340 -0.000 0.000 0.208 55 R C 0.592 176.737 176.300 -0.258 0.000 1.036 55 R CA 0.685 56.674 56.100 -0.186 0.000 1.001 55 R CB -0.233 29.861 30.300 -0.343 0.000 0.896 55 R HN 0.269 nan 8.270 nan 0.000 0.464 56 c N 0.914 119.369 118.600 -0.242 0.000 4.167 56 c HA -0.153 4.416 4.570 -0.000 0.000 0.302 56 c C -0.085 173.760 174.090 -0.409 0.000 1.384 56 c CA 0.140 56.303 56.329 -0.277 0.000 2.041 56 c CB -2.348 40.037 42.510 -0.208 0.000 1.303 56 c HN 0.424 nan 8.230 nan 0.000 0.718 57 I N 0.685 120.912 120.570 -0.570 0.000 2.428 57 I HA 0.191 4.361 4.170 -0.000 0.000 0.279 57 I C 0.351 176.152 176.117 -0.527 0.000 1.040 57 I CA -0.123 60.912 61.300 -0.443 0.000 1.171 57 I CB 0.806 38.586 38.000 -0.367 0.000 1.312 57 I HN 0.116 nan 8.210 nan 0.000 0.470 58 E N 4.865 124.685 120.200 -0.633 0.000 1.954 58 E HA 0.077 4.427 4.350 -0.000 0.000 0.272 58 E C -0.309 176.169 176.600 -0.203 0.000 1.170 58 E CA 0.088 56.013 56.400 -0.792 0.000 1.101 58 E CB -0.073 29.307 29.700 -0.534 0.000 1.076 58 E HN 0.642 nan 8.360 nan 0.000 0.449 59 S N 0.433 116.208 115.700 0.124 0.000 2.611 59 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 59 S C -0.714 174.170 174.600 0.474 0.000 1.131 59 S CA -1.156 57.193 58.200 0.247 0.000 0.826 59 S CB 0.633 63.959 63.200 0.209 0.000 1.095 59 S HN 0.282 nan 8.310 nan 0.000 0.461 60 H N 1.931 121.180 119.070 0.298 0.000 2.897 60 H HA 0.344 4.900 4.556 -0.000 0.000 0.347 60 H C 1.312 176.483 175.328 -0.261 0.000 1.068 60 H CA 1.076 57.176 56.048 0.088 0.000 1.426 60 H CB 0.907 30.674 29.762 0.008 0.000 1.410 60 H HN 0.900 nan 8.280 nan 0.000 0.597 61 S N 1.794 117.047 115.700 -0.745 0.000 2.641 61 S HA 0.153 4.623 4.470 -0.000 0.000 0.261 61 S C 0.328 174.579 174.600 -0.582 0.000 1.257 61 S CA -0.687 56.644 58.200 -1.448 0.000 0.983 61 S CB 0.565 62.701 63.200 -1.774 0.000 0.990 61 S HN 0.655 nan 8.310 nan 0.000 0.572 62 S N -0.131 115.292 115.700 -0.462 0.000 2.545 62 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 62 S C 0.796 175.270 174.600 -0.209 0.000 1.299 62 S CA -0.732 57.327 58.200 -0.235 0.000 1.048 62 S CB 0.934 64.045 63.200 -0.148 0.000 0.938 62 S HN 0.663 nan 8.310 nan 0.000 0.496 63 R N 1.888 122.288 120.500 -0.167 0.000 2.153 63 R HA -0.130 4.209 4.340 -0.000 0.000 0.252 63 R C 1.544 177.768 176.300 -0.126 0.000 1.158 63 R CA 2.120 58.129 56.100 -0.152 0.000 0.975 63 R CB -0.740 29.482 30.300 -0.130 0.000 0.871 63 R HN 0.770 nan 8.270 nan 0.000 0.450 64 D N -0.738 119.598 120.400 -0.106 0.000 2.144 64 D HA -0.118 4.521 4.640 -0.000 0.000 0.199 64 D C 1.668 177.918 176.300 -0.083 0.000 0.984 64 D CA 1.844 55.796 54.000 -0.080 0.000 0.834 64 D CB -0.154 40.610 40.800 -0.060 0.000 0.955 64 D HN 0.359 nan 8.370 nan 0.000 0.465 65 S N 0.156 115.791 115.700 -0.108 0.000 2.515 65 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 65 S C 1.473 176.007 174.600 -0.109 0.000 0.987 65 S CA 0.209 58.350 58.200 -0.098 0.000 0.936 65 S CB -0.070 63.059 63.200 -0.119 0.000 0.766 65 S HN 0.159 nan 8.310 nan 0.000 0.528 66 R N 0.989 121.410 120.500 -0.131 0.000 2.586 66 R HA 0.311 4.650 4.340 -0.000 0.000 0.306 66 R C -0.895 175.346 176.300 -0.099 0.000 1.079 66 R CA -0.103 55.921 56.100 -0.127 0.000 1.083 66 R CB 0.490 30.699 30.300 -0.151 0.000 1.306 66 R HN 0.255 nan 8.270 nan 0.000 0.567 67 V N 3.051 122.916 119.914 -0.080 0.000 2.304 67 V HA 0.261 4.380 4.120 -0.000 0.000 0.262 67 V C 0.159 176.222 176.094 -0.052 0.000 1.061 67 V CA -0.188 62.075 62.300 -0.061 0.000 0.872 67 V CB 0.674 32.467 31.823 -0.051 0.000 1.077 67 V HN 0.208 nan 8.190 nan 0.000 0.480 68 I N 3.627 124.171 120.570 -0.044 0.000 2.377 68 I HA 0.545 4.714 4.170 -0.000 0.000 0.293 68 I C 1.304 177.428 176.117 0.011 0.000 0.987 68 I CA -0.356 60.923 61.300 -0.034 0.000 1.185 68 I CB 1.485 39.450 38.000 -0.058 0.000 1.341 68 I HN 0.728 nan 8.210 nan 0.000 0.455 69 G N 4.272 113.078 108.800 0.010 0.000 2.258 69 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.274 69 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.274 69 G C 1.000 175.908 174.900 0.013 0.000 1.021 69 G CA 0.629 45.746 45.100 0.028 0.000 0.798 69 G HN 1.568 nan 8.290 nan 0.000 0.507 70 G N -1.727 107.071 108.800 -0.003 0.000 2.179 70 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 70 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 70 G C 0.316 175.208 174.900 -0.013 0.000 0.977 70 G CA 0.511 45.605 45.100 -0.009 0.000 0.641 70 G HN 1.317 nan 8.290 nan 0.000 0.533 71 I N 0.798 121.361 120.570 -0.012 0.000 2.441 71 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 71 I C 0.387 176.480 176.117 -0.039 0.000 0.994 71 I CA -0.913 60.375 61.300 -0.021 0.000 1.144 71 I CB 1.603 39.594 38.000 -0.015 0.000 1.314 71 I HN -0.079 nan 8.210 nan 0.000 0.445 72 K N 4.952 125.320 120.400 -0.053 0.000 2.383 72 K HA 0.340 4.660 4.320 -0.000 0.000 0.286 72 K C -0.977 175.568 176.600 -0.092 0.000 1.051 72 K CA -0.328 55.913 56.287 -0.077 0.000 0.974 72 K CB 0.567 33.015 32.500 -0.086 0.000 0.968 72 K HN 0.546 nan 8.250 nan 0.000 0.475 73 c N 2.171 120.712 118.600 -0.098 0.000 2.454 73 c HA 0.555 5.124 4.570 -0.000 0.000 0.336 73 c C 1.212 175.231 174.090 -0.118 0.000 1.189 73 c CA -0.908 55.362 56.329 -0.097 0.000 1.877 73 c CB 1.132 43.594 42.510 -0.080 0.000 2.348 73 c HN 0.977 nan 8.230 nan 0.000 0.508 74 G N 0.341 109.084 108.800 -0.095 0.000 2.563 74 G HA2 0.574 4.534 3.960 -0.000 0.000 0.283 74 G HA3 0.574 4.534 3.960 -0.000 0.000 0.283 74 G C -1.047 173.850 174.900 -0.005 0.000 1.309 74 G CA -0.018 45.011 45.100 -0.117 0.000 1.022 74 G HN 0.862 nan 8.290 nan 0.000 0.501 75 E N -1.301 118.891 120.200 -0.012 0.000 2.378 75 E HA 0.232 4.582 4.350 -0.000 0.000 0.283 75 E C -1.642 175.042 176.600 0.141 0.000 0.979 75 E CA -0.633 55.820 56.400 0.088 0.000 0.795 75 E CB 1.497 31.228 29.700 0.052 0.000 1.221 75 E HN 0.549 nan 8.360 nan 0.000 0.428 76 N N 4.009 122.798 118.700 0.148 0.000 2.352 76 N HA 0.475 5.214 4.740 -0.000 0.000 0.291 76 N C -0.834 174.741 175.510 0.108 0.000 1.040 76 N CA -0.596 52.429 53.050 -0.042 0.000 0.864 76 N CB 1.809 39.783 38.487 -0.855 0.000 1.440 76 N HN 0.392 nan 8.380 nan 0.000 0.483 77 I N -0.679 120.042 120.570 0.251 0.000 2.693 77 I HA 0.655 4.825 4.170 -0.000 0.000 0.303 77 I C -1.619 174.874 176.117 0.626 0.000 1.025 77 I CA -0.801 60.708 61.300 0.348 0.000 1.086 77 I CB 1.955 40.084 38.000 0.216 0.000 1.268 77 I HN 0.508 nan 8.210 nan 0.000 0.440 78 Y N 5.425 126.007 120.300 0.469 0.000 2.544 78 Y HA 0.729 5.278 4.550 -0.001 0.000 0.342 78 Y C -1.285 174.837 175.900 0.371 0.000 1.062 78 Y CA -1.039 57.279 58.100 0.364 0.000 1.023 78 Y CB 2.237 40.817 38.460 0.199 0.000 1.308 78 Y HN 0.789 nan 8.280 nan 0.000 0.457 79 M N 3.680 123.062 119.600 -0.365 0.000 2.484 79 M HA 0.988 5.468 4.480 -0.000 0.000 0.289 79 M C -1.858 174.109 176.300 -0.554 0.000 1.206 79 M CA -0.850 54.295 55.300 -0.260 0.000 0.892 79 M CB 2.389 34.673 32.600 -0.526 0.000 1.712 79 M HN 0.738 nan 8.290 nan 0.000 0.462 80 A N 0.865 123.655 122.820 -0.050 0.000 2.583 80 A HA 0.782 5.102 4.320 -0.000 0.000 0.289 80 A C 0.285 178.026 177.584 0.262 0.000 1.151 80 A CA -0.014 51.998 52.037 -0.042 0.000 0.695 80 A CB 1.427 20.163 19.000 -0.441 0.000 1.290 80 A HN 0.999 nan 8.150 nan 0.000 0.419 81 T N -2.341 112.302 114.554 0.147 0.000 3.081 81 T HA 0.355 4.704 4.350 -0.000 0.000 0.250 81 T C 0.183 175.116 174.700 0.387 0.000 1.100 81 T CA 1.215 63.474 62.100 0.265 0.000 1.038 81 T CB -0.686 68.313 68.868 0.218 0.000 0.962 81 T HN 1.282 nan 8.240 nan 0.000 0.516 82 Y N -1.487 118.991 120.300 0.297 0.000 2.553 82 Y HA 0.781 5.330 4.550 -0.002 0.000 0.347 82 Y C -3.463 172.233 175.900 -0.340 0.000 1.019 82 Y CA -4.143 53.964 58.100 0.011 0.000 1.032 82 Y CB 0.263 38.732 38.460 0.014 0.000 1.284 82 Y HN -0.268 nan 8.280 nan 0.000 0.466 83 P HA 0.235 nan 4.420 nan 0.000 0.262 83 P C -0.692 176.619 177.300 0.018 0.000 1.199 83 P CA 0.587 63.434 63.100 -0.422 0.000 0.763 83 P CB 0.495 32.056 31.700 -0.231 0.000 0.790 84 A N 3.834 126.602 122.820 -0.087 0.000 2.269 84 A HA 0.620 4.939 4.320 -0.000 0.000 0.319 84 A C -0.066 177.278 177.584 -0.400 0.000 1.110 84 A CA -0.435 51.463 52.037 -0.232 0.000 0.847 84 A CB 0.576 19.268 19.000 -0.514 0.000 1.161 84 A HN 0.281 nan 8.150 nan 0.000 0.497 85 K N -0.094 120.103 120.400 -0.338 0.000 2.110 85 K HA 0.336 4.656 4.320 -0.000 0.000 0.263 85 K C 0.100 176.414 176.600 -0.477 0.000 0.975 85 K CA -0.206 55.897 56.287 -0.306 0.000 0.895 85 K CB 0.685 33.111 32.500 -0.124 0.000 1.060 85 K HN 0.792 nan 8.250 nan 0.000 0.448 86 W N 0.196 121.365 121.300 -0.218 0.000 2.402 86 W HA -0.182 4.477 4.660 -0.001 0.000 0.286 86 W C 2.131 178.486 176.519 -0.272 0.000 1.221 86 W CA 1.371 58.564 57.345 -0.253 0.000 1.257 86 W CB -0.071 29.319 29.460 -0.116 0.000 1.120 86 W HN 0.639 nan 8.180 nan 0.000 0.551 87 T N -0.457 114.106 114.554 0.016 0.000 2.788 87 T HA -0.187 4.162 4.350 -0.000 0.000 0.268 87 T C 1.383 176.034 174.700 -0.082 0.000 1.044 87 T CA 2.044 64.124 62.100 -0.035 0.000 1.139 87 T CB -0.326 68.581 68.868 0.065 0.000 0.867 87 T HN -0.025 nan 8.240 nan 0.000 0.454 88 D N 0.666 120.985 120.400 -0.135 0.000 2.123 88 D HA 0.045 4.685 4.640 -0.000 0.000 0.200 88 D C 2.152 178.191 176.300 -0.436 0.000 0.976 88 D CA 0.817 54.718 54.000 -0.164 0.000 0.831 88 D CB -0.253 40.458 40.800 -0.147 0.000 0.974 88 D HN 0.469 nan 8.370 nan 0.000 0.469 89 I N 0.944 121.050 120.570 -0.773 0.000 2.179 89 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 89 I C 2.404 177.775 176.117 -1.244 0.000 1.088 89 I CA 0.932 61.384 61.300 -1.413 0.000 1.357 89 I CB -0.192 36.862 38.000 -1.576 0.000 1.051 89 I HN -0.066 nan 8.210 nan 0.000 0.409 90 I N -0.216 119.945 120.570 -0.682 0.000 2.394 90 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 90 I C 2.487 178.515 176.117 -0.148 0.000 1.136 90 I CA 1.084 62.183 61.300 -0.335 0.000 1.425 90 I CB -0.548 37.315 38.000 -0.228 0.000 1.079 90 I HN 0.302 nan 8.210 nan 0.000 0.425 91 H N 0.505 119.542 119.070 -0.055 0.000 2.470 91 H HA 0.101 4.656 4.556 -0.001 0.000 0.289 91 H C 2.334 177.735 175.328 0.121 0.000 1.033 91 H CA 1.213 57.323 56.048 0.103 0.000 1.331 91 H CB -0.034 29.768 29.762 0.066 0.000 1.414 91 H HN 0.317 nan 8.280 nan 0.000 0.545 92 A N 0.970 123.831 122.820 0.068 0.000 1.902 92 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 92 A C 2.030 179.773 177.584 0.266 0.000 1.181 92 A CA 1.079 53.173 52.037 0.096 0.000 0.623 92 A CB -0.748 18.252 19.000 -0.000 0.000 0.818 92 A HN 0.331 nan 8.150 nan 0.000 0.443 93 W N -0.532 120.875 121.300 0.180 0.000 2.379 93 W HA -0.087 4.573 4.660 -0.000 0.000 0.307 93 W C 2.331 179.049 176.519 0.332 0.000 1.200 93 W CA 0.982 58.476 57.345 0.248 0.000 1.297 93 W CB -1.446 28.163 29.460 0.249 0.000 1.140 93 W HN 0.681 nan 8.180 nan 0.000 0.507 94 H N -0.253 119.111 119.070 0.490 0.000 2.353 94 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 94 H C 2.231 177.820 175.328 0.435 0.000 1.090 94 H CA 1.800 58.159 56.048 0.519 0.000 1.327 94 H CB -0.505 29.526 29.762 0.449 0.000 1.383 94 H HN 0.102 nan 8.280 nan 0.000 0.508 95 G N 0.659 109.573 108.800 0.189 0.000 2.532 95 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.222 95 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.222 95 G C 1.415 176.122 174.900 -0.322 0.000 1.102 95 G CA 0.837 45.841 45.100 -0.160 0.000 0.742 95 G HN 0.579 nan 8.290 nan 0.000 0.577 96 E N -0.287 119.887 120.200 -0.044 0.000 2.396 96 E HA -0.187 4.162 4.350 -0.000 0.000 0.200 96 E C 1.894 178.386 176.600 -0.179 0.000 1.023 96 E CA 0.941 57.338 56.400 -0.004 0.000 0.857 96 E CB -0.274 29.563 29.700 0.229 0.000 0.775 96 E HN 0.901 nan 8.360 nan 0.000 0.525 97 Y N 0.424 120.416 120.300 -0.514 0.000 2.497 97 Y HA -0.015 4.535 4.550 -0.001 0.000 0.292 97 Y C 1.419 177.172 175.900 -0.245 0.000 1.137 97 Y CA 0.479 58.108 58.100 -0.786 0.000 1.285 97 Y CB -0.253 37.422 38.460 -1.309 0.000 0.991 97 Y HN -0.188 nan 8.280 nan 0.000 0.556 98 K N 0.311 120.307 120.400 -0.673 0.000 2.280 98 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 98 K C 0.023 176.566 176.600 -0.094 0.000 1.047 98 K CA 1.366 57.409 56.287 -0.405 0.000 0.942 98 K CB -0.067 32.171 32.500 -0.437 0.000 0.739 98 K HN 0.451 nan 8.250 nan 0.000 0.457 99 D N -0.511 119.875 120.400 -0.024 0.000 2.670 99 D HA 0.093 4.733 4.640 -0.000 0.000 0.255 99 D C -1.019 175.373 176.300 0.154 0.000 1.286 99 D CA -0.104 53.928 54.000 0.053 0.000 0.830 99 D CB 0.060 40.889 40.800 0.050 0.000 1.065 99 D HN -0.009 nan 8.370 nan 0.000 0.486 100 F N 1.212 121.173 119.950 0.017 0.000 2.556 100 F HA 0.400 4.927 4.527 -0.000 0.000 0.314 100 F C -0.993 174.868 175.800 0.102 0.000 1.106 100 F CA -0.876 57.169 58.000 0.076 0.000 0.911 100 F CB 2.081 41.147 39.000 0.111 0.000 1.190 100 F HN -0.403 nan 8.300 nan 0.000 0.448 101 K N 5.814 125.816 120.400 -0.664 0.000 2.545 101 K HA 0.219 4.539 4.320 -0.000 0.000 0.252 101 K C -1.577 174.674 176.600 -0.582 0.000 0.948 101 K CA -0.800 55.272 56.287 -0.359 0.000 0.827 101 K CB 1.095 33.477 32.500 -0.198 0.000 1.128 101 K HN 0.757 nan 8.250 nan 0.000 0.429 102 Y N 3.411 123.583 120.300 -0.213 0.000 2.805 102 Y HA 0.049 4.598 4.550 -0.001 0.000 0.331 102 Y C 1.129 176.939 175.900 -0.150 0.000 1.241 102 Y CA 2.533 60.594 58.100 -0.066 0.000 1.546 102 Y CB 0.459 38.971 38.460 0.085 0.000 1.248 102 Y HN 0.973 nan 8.280 nan 0.000 0.559 103 G N 3.160 111.585 108.800 -0.625 0.000 2.611 103 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.208 103 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.208 103 G C 0.643 175.368 174.900 -0.290 0.000 1.201 103 G CA 0.408 45.259 45.100 -0.416 0.000 0.739 103 G HN 1.089 nan 8.290 nan 0.000 0.528 104 V N 1.033 120.777 119.914 -0.283 0.000 2.672 104 V HA 0.574 4.694 4.120 -0.000 0.000 0.242 104 V C 1.756 177.693 176.094 -0.262 0.000 1.059 104 V CA 2.995 65.163 62.300 -0.219 0.000 1.081 104 V CB 0.119 31.844 31.823 -0.164 0.000 0.752 104 V HN 2.552 nan 8.190 nan 0.000 0.472 105 G N 0.144 108.643 108.800 -0.501 0.000 2.501 105 G HA2 0.126 4.085 3.960 -0.000 0.000 0.213 105 G HA3 0.126 4.085 3.960 -0.000 0.000 0.213 105 G C 0.155 174.836 174.900 -0.366 0.000 1.158 105 G CA -0.150 44.643 45.100 -0.512 0.000 1.079 105 G HN 1.599 nan 8.290 nan 0.000 0.586 106 A N -0.507 122.302 122.820 -0.018 0.000 2.454 106 A HA 0.623 4.943 4.320 -0.000 0.000 0.260 106 A C 0.068 177.656 177.584 0.005 0.000 1.106 106 A CA 0.642 52.721 52.037 0.071 0.000 0.780 106 A CB 0.531 19.610 19.000 0.132 0.000 1.044 106 A HN 1.854 nan 8.150 nan 0.000 0.498 107 V N 5.941 125.862 119.914 0.011 0.000 2.488 107 V HA 0.338 4.457 4.120 -0.000 0.000 0.293 107 V C -2.242 173.862 176.094 0.017 0.000 1.027 107 V CA -1.225 61.074 62.300 -0.001 0.000 0.862 107 V CB 1.639 33.447 31.823 -0.025 0.000 1.008 107 V HN 0.936 nan 8.190 nan 0.000 0.428 108 P HA 0.088 nan 4.420 nan 0.000 0.269 108 P C 1.030 178.345 177.300 0.025 0.000 1.209 108 P CA 0.029 63.140 63.100 0.018 0.000 0.776 108 P CB 1.007 32.719 31.700 0.020 0.000 0.876 109 S N 0.396 116.106 115.700 0.017 0.000 2.520 109 S HA -0.190 4.280 4.470 -0.000 0.000 0.249 109 S C 0.939 175.561 174.600 0.035 0.000 0.983 109 S CA 1.281 59.494 58.200 0.021 0.000 0.958 109 S CB -0.894 62.312 63.200 0.010 0.000 0.750 109 S HN 0.634 nan 8.310 nan 0.000 0.527 110 D N 1.004 121.427 120.400 0.039 0.000 2.379 110 D HA 0.366 5.006 4.640 -0.000 0.000 0.208 110 D C 0.623 176.960 176.300 0.061 0.000 1.065 110 D CA 0.166 54.193 54.000 0.045 0.000 0.848 110 D CB -0.360 40.462 40.800 0.038 0.000 0.949 110 D HN 0.475 nan 8.370 nan 0.000 0.509 111 A N 0.661 123.522 122.820 0.068 0.000 2.425 111 A HA 0.399 4.718 4.320 -0.000 0.000 0.242 111 A C 0.094 177.747 177.584 0.115 0.000 1.077 111 A CA -0.513 51.575 52.037 0.086 0.000 0.781 111 A CB 0.799 19.848 19.000 0.081 0.000 1.020 111 A HN 0.153 nan 8.150 nan 0.000 0.494 112 V N 3.439 123.436 119.914 0.138 0.000 2.461 112 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 112 V C 0.171 176.391 176.094 0.211 0.000 1.047 112 V CA -0.060 62.347 62.300 0.179 0.000 0.955 112 V CB 0.524 32.492 31.823 0.241 0.000 0.988 112 V HN 0.715 nan 8.190 nan 0.000 0.471 113 I N 5.721 126.410 120.570 0.199 0.000 4.765 113 I HA 0.204 4.373 4.170 -0.000 0.000 0.349 113 I C 2.054 178.264 176.117 0.157 0.000 1.278 113 I CA 0.860 62.307 61.300 0.245 0.000 1.331 113 I CB -0.503 37.712 38.000 0.357 0.000 1.570 113 I HN 0.667 nan 8.210 nan 0.000 0.538 114 G N 0.989 109.780 108.800 -0.014 0.000 2.479 114 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.220 114 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.220 114 G C 1.260 175.956 174.900 -0.340 0.000 1.115 114 G CA 0.941 45.909 45.100 -0.220 0.000 0.757 114 G HN 0.449 nan 8.290 nan 0.000 0.560 115 H N -2.409 116.673 119.070 0.020 0.000 2.482 115 H HA 0.079 4.635 4.556 -0.000 0.000 0.286 115 H C 1.936 177.280 175.328 0.027 0.000 1.017 115 H CA 1.021 57.026 56.048 -0.072 0.000 1.322 115 H CB -0.070 29.670 29.762 -0.036 0.000 1.426 115 H HN 0.454 nan 8.280 nan 0.000 0.546 116 Y N 1.699 122.066 120.300 0.111 0.000 2.201 116 Y HA -0.165 4.385 4.550 -0.001 0.000 0.292 116 Y C 2.550 178.464 175.900 0.023 0.000 1.119 116 Y CA 1.603 59.776 58.100 0.121 0.000 1.127 116 Y CB -0.647 37.875 38.460 0.102 0.000 1.019 116 Y HN 0.194 nan 8.280 nan 0.000 0.514 117 T N -1.350 112.984 114.554 -0.366 0.000 2.803 117 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 117 T C 1.719 176.323 174.700 -0.161 0.000 1.052 117 T CA 1.583 63.440 62.100 -0.405 0.000 1.136 117 T CB -0.523 68.289 68.868 -0.093 0.000 0.864 117 T HN 0.413 nan 8.240 nan 0.000 0.467 118 Q N 1.283 120.939 119.800 -0.240 0.000 2.119 118 Q HA 0.103 4.443 4.340 -0.000 0.000 0.201 118 Q C 2.076 177.827 176.000 -0.415 0.000 0.972 118 Q CA 1.319 56.904 55.803 -0.364 0.000 0.847 118 Q CB -0.739 27.663 28.738 -0.559 0.000 0.903 118 Q HN 0.707 nan 8.270 nan 0.000 0.433 119 I N -0.002 120.379 120.570 -0.316 0.000 2.361 119 I HA -0.164 4.005 4.170 -0.000 0.000 0.251 119 I C 1.446 177.545 176.117 -0.030 0.000 1.133 119 I CA 1.205 62.440 61.300 -0.109 0.000 1.413 119 I CB -0.016 38.013 38.000 0.049 0.000 1.073 119 I HN 0.220 nan 8.210 nan 0.000 0.424 120 V N -3.679 116.159 119.914 -0.127 0.000 3.121 120 V HA 0.152 4.271 4.120 -0.000 0.000 0.344 120 V C 0.284 176.427 176.094 0.081 0.000 1.390 120 V CA -0.789 61.485 62.300 -0.043 0.000 1.177 120 V CB -0.559 31.194 31.823 -0.118 0.000 1.163 120 V HN 0.301 nan 8.190 nan 0.000 0.484 121 W N 2.747 123.990 121.300 -0.095 0.000 2.446 121 W HA 0.176 4.836 4.660 -0.000 0.000 0.316 121 W C 1.500 178.009 176.519 -0.017 0.000 1.376 121 W CA -0.081 57.242 57.345 -0.037 0.000 1.300 121 W CB 0.649 30.016 29.460 -0.156 0.000 1.351 121 W HN 0.753 nan 8.180 nan 0.000 0.530 122 Y N 4.071 124.224 120.300 -0.246 0.000 2.228 122 Y HA -0.329 4.220 4.550 -0.000 0.000 0.285 122 Y C 1.776 177.685 175.900 0.015 0.000 1.178 122 Y CA 2.319 60.357 58.100 -0.104 0.000 1.202 122 Y CB -0.514 37.863 38.460 -0.140 0.000 0.974 122 Y HN 0.280 nan 8.280 nan 0.000 0.527 123 K N 0.986 120.765 120.400 -1.036 0.000 2.379 123 K HA 0.192 4.512 4.320 -0.000 0.000 0.194 123 K C -0.030 176.573 176.600 0.006 0.000 1.031 123 K CA 0.308 56.257 56.287 -0.564 0.000 1.037 123 K CB -0.008 32.043 32.500 -0.749 0.000 0.824 123 K HN 0.218 nan 8.250 nan 0.000 0.516 124 S N 1.777 117.536 115.700 0.100 0.000 2.701 124 S HA 0.069 4.539 4.470 -0.000 0.000 0.317 124 S C -0.057 174.616 174.600 0.120 0.000 1.149 124 S CA -0.582 57.680 58.200 0.104 0.000 1.052 124 S CB -0.283 62.984 63.200 0.112 0.000 1.257 124 S HN 0.434 nan 8.310 nan 0.000 0.532 125 Y N 1.092 121.373 120.300 -0.033 0.000 2.458 125 Y HA 0.467 5.017 4.550 -0.000 0.000 0.256 125 Y C 0.296 176.144 175.900 -0.088 0.000 1.159 125 Y CA -0.761 57.311 58.100 -0.046 0.000 1.261 125 Y CB 0.334 38.757 38.460 -0.063 0.000 1.119 125 Y HN 0.242 nan 8.280 nan 0.000 0.524 126 R N 1.560 121.754 120.500 -0.510 0.000 2.532 126 R HA 0.796 5.136 4.340 -0.000 0.000 0.297 126 R C -1.361 174.739 176.300 -0.333 0.000 0.984 126 R CA -0.701 55.099 56.100 -0.500 0.000 0.884 126 R CB 2.036 31.786 30.300 -0.916 0.000 1.182 126 R HN 0.283 nan 8.270 nan 0.000 0.442 127 A N 1.168 123.760 122.820 -0.380 0.000 2.435 127 A HA 0.864 5.184 4.320 -0.000 0.000 0.304 127 A C -0.788 176.268 177.584 -0.880 0.000 1.064 127 A CA -0.810 50.852 52.037 -0.625 0.000 0.727 127 A CB 2.228 20.804 19.000 -0.706 0.000 1.284 127 A HN 0.746 nan 8.150 nan 0.000 0.415 128 G N 0.189 108.417 108.800 -0.953 0.000 2.733 128 G HA2 0.532 4.492 3.960 -0.000 0.000 0.289 128 G HA3 0.532 4.492 3.960 -0.000 0.000 0.289 128 G C -0.776 173.672 174.900 -0.754 0.000 1.473 128 G CA -0.299 44.054 45.100 -1.246 0.000 1.123 128 G HN 0.950 nan 8.290 nan 0.000 0.544 129 c N 0.788 119.037 118.600 -0.585 0.000 2.486 129 c HA 1.008 5.578 4.570 -0.000 0.000 0.348 129 c C 0.613 174.752 174.090 0.083 0.000 1.203 129 c CA -0.310 55.939 56.329 -0.134 0.000 1.911 129 c CB 1.247 43.624 42.510 -0.221 0.000 2.340 129 c HN 1.122 nan 8.230 nan 0.000 0.511 130 A N 0.479 123.418 122.820 0.198 0.000 2.515 130 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 130 A C -1.046 176.726 177.584 0.313 0.000 1.059 130 A CA -0.252 51.889 52.037 0.173 0.000 0.698 130 A CB 1.150 20.100 19.000 -0.085 0.000 1.289 130 A HN 1.589 nan 8.150 nan 0.000 0.404 131 A N 0.379 123.378 122.820 0.297 0.000 2.355 131 A HA 0.924 5.243 4.320 -0.000 0.000 0.317 131 A C -0.242 177.563 177.584 0.368 0.000 1.094 131 A CA 0.047 52.195 52.037 0.186 0.000 0.764 131 A CB 1.305 20.427 19.000 0.204 0.000 1.230 131 A HN 2.479 nan 8.150 nan 0.000 0.448 132 A N 1.167 124.127 122.820 0.233 0.000 2.422 132 A HA 0.642 4.962 4.320 -0.000 0.000 0.302 132 A C -1.340 176.339 177.584 0.159 0.000 1.041 132 A CA -0.407 51.855 52.037 0.374 0.000 0.708 132 A CB 0.838 20.046 19.000 0.348 0.000 1.257 132 A HN 1.330 nan 8.150 nan 0.000 0.414 133 Y N 1.540 121.756 120.300 -0.139 0.000 2.367 133 Y HA 0.471 5.021 4.550 0.001 0.000 0.342 133 Y C -0.540 175.170 175.900 -0.317 0.000 0.979 133 Y CA -0.425 57.382 58.100 -0.488 0.000 1.161 133 Y CB 0.890 38.974 38.460 -0.627 0.000 1.155 133 Y HN 0.627 nan 8.280 nan 0.000 0.503 134 c N 9.654 127.751 118.600 -0.839 0.000 2.357 134 c HA 0.246 4.816 4.570 -0.000 0.000 0.300 134 c C -1.241 172.386 174.090 -0.772 0.000 1.074 134 c CA -1.335 54.607 56.329 -0.645 0.000 1.566 134 c CB 0.199 42.496 42.510 -0.356 0.000 1.791 134 c HN 0.772 nan 8.230 nan 0.000 0.415 135 P HA -0.080 nan 4.420 nan 0.000 0.218 135 P C 1.022 178.130 177.300 -0.320 0.000 1.148 135 P CA 1.392 64.145 63.100 -0.579 0.000 0.822 135 P CB 0.176 31.638 31.700 -0.397 0.000 0.784 136 S N -1.642 113.892 115.700 -0.276 0.000 2.574 136 S HA 0.243 4.712 4.470 -0.000 0.000 0.242 136 S C 0.467 174.953 174.600 -0.189 0.000 0.982 136 S CA -0.177 57.907 58.200 -0.193 0.000 0.977 136 S CB -0.105 63.003 63.200 -0.154 0.000 0.814 136 S HN 0.021 nan 8.310 nan 0.000 0.464 137 S N 0.999 116.563 115.700 -0.227 0.000 2.648 137 S HA 0.387 4.857 4.470 -0.000 0.000 0.305 137 S C 0.957 175.439 174.600 -0.196 0.000 1.094 137 S CA -0.956 57.123 58.200 -0.202 0.000 0.983 137 S CB 1.921 64.986 63.200 -0.225 0.000 1.101 137 S HN 0.262 nan 8.310 nan 0.000 0.514 138 K N -0.045 120.245 120.400 -0.185 0.000 2.113 138 K HA -0.116 4.203 4.320 -0.000 0.000 0.208 138 K C -0.719 175.609 176.600 -0.454 0.000 1.047 138 K CA 1.592 57.706 56.287 -0.289 0.000 0.928 138 K CB -0.063 32.285 32.500 -0.253 0.000 0.716 138 K HN 0.595 nan 8.250 nan 0.000 0.446 139 Y N -0.207 120.006 120.300 -0.145 0.000 2.364 139 Y HA 0.117 4.667 4.550 -0.001 0.000 0.340 139 Y C 0.830 176.619 175.900 -0.185 0.000 0.975 139 Y CA -0.758 57.274 58.100 -0.113 0.000 1.089 139 Y CB 2.161 40.570 38.460 -0.086 0.000 1.192 139 Y HN 0.005 nan 8.280 nan 0.000 0.454 140 S N 0.697 116.347 115.700 -0.084 0.000 2.575 140 S HA 0.183 4.653 4.470 -0.000 0.000 0.215 140 S C -0.620 173.565 174.600 -0.693 0.000 0.966 140 S CA 0.088 58.019 58.200 -0.449 0.000 0.911 140 S CB -0.353 62.554 63.200 -0.489 0.000 0.780 140 S HN 0.511 nan 8.310 nan 0.000 0.514 141 Y N 1.012 121.375 120.300 0.104 0.000 2.333 141 Y HA 0.586 5.134 4.550 -0.002 0.000 0.324 141 Y C -0.946 175.058 175.900 0.174 0.000 1.033 141 Y CA -1.616 56.565 58.100 0.135 0.000 1.224 141 Y CB 0.858 39.489 38.460 0.284 0.000 1.120 141 Y HN 0.204 nan 8.280 nan 0.000 0.457 142 F N 4.259 124.134 119.950 -0.124 0.000 2.469 142 F HA 0.675 5.202 4.527 -0.002 0.000 0.332 142 F C -1.631 173.995 175.800 -0.290 0.000 1.103 142 F CA -2.018 55.936 58.000 -0.078 0.000 0.979 142 F CB 0.752 39.713 39.000 -0.064 0.000 1.137 142 F HN 0.293 nan 8.300 nan 0.000 0.463 143 Y N 3.795 124.081 120.300 -0.023 0.000 2.462 143 Y HA 0.724 5.274 4.550 -0.001 0.000 0.346 143 Y C -0.906 174.946 175.900 -0.080 0.000 0.976 143 Y CA -1.270 56.840 58.100 0.017 0.000 1.044 143 Y CB 2.099 40.601 38.460 0.070 0.000 1.230 143 Y HN 0.341 nan 8.280 nan 0.000 0.455 144 V N 2.222 122.250 119.914 0.191 0.000 2.668 144 V HA 0.464 4.584 4.120 -0.000 0.000 0.304 144 V C -1.043 175.183 176.094 0.219 0.000 1.071 144 V CA -0.878 61.509 62.300 0.146 0.000 0.894 144 V CB 1.861 33.662 31.823 -0.036 0.000 1.008 144 V HN 0.920 nan 8.190 nan 0.000 0.425 145 c N 4.245 122.954 118.600 0.181 0.000 2.408 145 c HA 0.679 5.249 4.570 -0.000 0.000 0.321 145 c C -0.197 173.744 174.090 -0.248 0.000 1.245 145 c CA -0.761 55.519 56.329 -0.081 0.000 1.523 145 c CB 1.507 43.989 42.510 -0.047 0.000 2.178 145 c HN 0.890 nan 8.230 nan 0.000 0.488 146 Q N 1.295 120.843 119.800 -0.420 0.000 2.342 146 Q HA 0.547 4.887 4.340 -0.000 0.000 0.267 146 Q C -1.734 173.948 176.000 -0.529 0.000 1.038 146 Q CA -0.453 55.163 55.803 -0.313 0.000 0.832 146 Q CB 2.368 30.980 28.738 -0.209 0.000 1.323 146 Q HN 0.714 nan 8.270 nan 0.000 0.448 147 Y N 0.097 120.291 120.300 -0.177 0.000 2.364 147 Y HA 0.476 5.026 4.550 -0.000 0.000 0.340 147 Y C -0.357 175.433 175.900 -0.183 0.000 0.975 147 Y CA -0.855 57.134 58.100 -0.185 0.000 1.089 147 Y CB 1.526 39.886 38.460 -0.167 0.000 1.192 147 Y HN 0.542 nan 8.280 nan 0.000 0.454 148 c N 5.028 123.572 118.600 -0.095 0.000 2.396 148 c HA 0.518 5.087 4.570 -0.000 0.000 0.321 148 c C -2.364 171.548 174.090 -0.296 0.000 1.233 148 c CA -1.758 54.474 56.329 -0.161 0.000 1.440 148 c CB 1.676 44.105 42.510 -0.134 0.000 2.110 148 c HN 0.515 nan 8.230 nan 0.000 0.473 149 P HA 0.328 nan 4.420 nan 0.000 0.276 149 P C -0.224 177.020 177.300 -0.095 0.000 1.252 149 P CA 0.136 63.187 63.100 -0.082 0.000 0.802 149 P CB 0.724 32.410 31.700 -0.022 0.000 1.035 150 A N 1.294 124.030 122.820 -0.139 0.000 2.536 150 A HA 0.421 4.740 4.320 -0.000 0.000 0.234 150 A C 0.917 178.215 177.584 -0.475 0.000 1.076 150 A CA 0.918 52.808 52.037 -0.245 0.000 0.769 150 A CB -0.940 17.912 19.000 -0.247 0.000 1.020 150 A HN 0.689 nan 8.150 nan 0.000 0.508 151 G N -1.410 106.947 108.800 -0.738 0.000 3.107 151 G HA2 0.471 4.431 3.960 -0.000 0.000 0.232 151 G HA3 0.471 4.431 3.960 -0.000 0.000 0.232 151 G C -0.071 173.905 174.900 -1.540 0.000 1.339 151 G CA -0.309 43.798 45.100 -1.654 0.000 1.033 151 G HN 1.102 nan 8.290 nan 0.000 0.567 152 N N -0.485 117.020 118.700 -1.991 0.000 2.705 152 N HA -0.157 4.583 4.740 -0.000 0.000 0.255 152 N C 0.040 175.137 175.510 -0.688 0.000 1.008 152 N CA -0.207 52.243 53.050 -1.001 0.000 0.742 152 N CB -0.777 37.386 38.487 -0.540 0.000 0.906 152 N HN 0.196 nan 8.380 nan 0.000 0.541 153 I N 1.218 121.363 120.570 -0.709 0.000 2.696 153 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 153 I C 1.547 177.638 176.117 -0.044 0.000 1.129 153 I CA -0.322 60.852 61.300 -0.212 0.000 1.410 153 I CB 0.133 38.167 38.000 0.057 0.000 1.399 153 I HN 0.169 nan 8.210 nan 0.000 0.579 154 I N 4.865 125.411 120.570 -0.039 0.000 3.311 154 I HA -0.144 4.026 4.170 -0.000 0.000 0.304 154 I C 1.474 177.608 176.117 0.030 0.000 1.245 154 I CA 0.850 62.143 61.300 -0.011 0.000 1.369 154 I CB -1.727 36.267 38.000 -0.010 0.000 1.433 154 I HN 0.934 nan 8.210 nan 0.000 0.525 155 G N 6.163 114.981 108.800 0.030 0.000 2.249 155 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.273 155 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.273 155 G C 0.864 175.809 174.900 0.076 0.000 1.036 155 G CA 0.182 45.307 45.100 0.042 0.000 0.824 155 G HN 0.669 nan 8.290 nan 0.000 0.504 156 K N -0.829 119.657 120.400 0.145 0.000 2.517 156 K HA 0.086 4.406 4.320 -0.000 0.000 0.210 156 K C 2.277 179.069 176.600 0.320 0.000 1.166 156 K CA 0.835 57.255 56.287 0.221 0.000 1.030 156 K CB 0.255 32.970 32.500 0.359 0.000 0.974 156 K HN 0.548 nan 8.250 nan 0.000 0.585 157 T N -0.852 113.875 114.554 0.288 0.000 2.918 157 T HA -0.123 4.227 4.350 -0.000 0.000 0.271 157 T C 1.889 176.793 174.700 0.341 0.000 1.104 157 T CA 1.349 63.654 62.100 0.341 0.000 1.114 157 T CB -0.156 68.829 68.868 0.196 0.000 0.855 157 T HN 0.116 nan 8.240 nan 0.000 0.518 158 A N 1.591 124.509 122.820 0.164 0.000 2.067 158 A HA 0.230 4.549 4.320 -0.000 0.000 0.217 158 A C 1.802 179.313 177.584 -0.123 0.000 1.156 158 A CA 0.976 53.031 52.037 0.030 0.000 0.683 158 A CB -0.305 18.624 19.000 -0.117 0.000 0.808 158 A HN 0.710 nan 8.150 nan 0.000 0.455 159 T N -2.897 111.561 114.554 -0.160 0.000 3.327 159 T HA 0.423 4.772 4.350 -0.000 0.000 0.373 159 T C -1.869 172.623 174.700 -0.347 0.000 1.589 159 T CA -1.272 60.584 62.100 -0.407 0.000 1.497 159 T CB 1.411 70.035 68.868 -0.406 0.000 1.032 159 T HN 0.133 nan 8.240 nan 0.000 0.640 160 P HA -0.002 nan 4.420 nan 0.000 0.225 160 P C -0.243 176.747 177.300 -0.517 0.000 1.148 160 P CA 0.820 63.550 63.100 -0.617 0.000 0.779 160 P CB -0.268 31.362 31.700 -0.116 0.000 0.780 161 Y N -3.159 117.050 120.300 -0.152 0.000 2.638 161 Y HA 0.582 5.132 4.550 -0.001 0.000 0.335 161 Y C -0.539 175.317 175.900 -0.073 0.000 1.155 161 Y CA -2.359 55.654 58.100 -0.144 0.000 1.046 161 Y CB 0.585 39.018 38.460 -0.044 0.000 1.303 161 Y HN -0.403 nan 8.280 nan 0.000 0.460 162 K N 1.852 122.270 120.400 0.030 0.000 2.312 162 K HA 0.377 4.697 4.320 -0.000 0.000 0.287 162 K C -0.153 176.538 176.600 0.152 0.000 1.062 162 K CA -0.234 56.064 56.287 0.019 0.000 0.934 162 K CB 0.838 33.267 32.500 -0.117 0.000 1.027 162 K HN 0.789 nan 8.250 nan 0.000 0.478 163 S N 2.850 118.618 115.700 0.114 0.000 2.533 163 S HA 0.527 4.996 4.470 -0.000 0.000 0.282 163 S C -0.008 174.595 174.600 0.004 0.000 1.304 163 S CA 0.569 58.770 58.200 0.002 0.000 1.063 163 S CB 0.323 63.432 63.200 -0.152 0.000 0.881 163 S HN 0.925 nan 8.310 nan 0.000 0.493 164 G N 4.344 113.136 108.800 -0.014 0.000 2.327 164 G HA2 0.317 4.277 3.960 -0.000 0.000 0.291 164 G HA3 0.317 4.277 3.960 -0.000 0.000 0.291 164 G C -3.612 171.269 174.900 -0.031 0.000 1.290 164 G CA -0.953 44.135 45.100 -0.020 0.000 0.857 164 G HN 0.516 nan 8.290 nan 0.000 0.520 165 P HA 0.314 nan 4.420 nan 0.000 0.267 165 P C -2.426 174.851 177.300 -0.038 0.000 1.205 165 P CA -0.679 62.403 63.100 -0.030 0.000 0.765 165 P CB 0.295 31.981 31.700 -0.023 0.000 0.828 166 P HA -0.110 nan 4.420 nan 0.000 0.261 166 P C 0.016 177.293 177.300 -0.038 0.000 1.183 166 P CA 0.656 63.725 63.100 -0.052 0.000 0.761 166 P CB -0.229 31.441 31.700 -0.050 0.000 0.785 167 c N 2.515 121.093 118.600 -0.036 0.000 4.400 167 c HA -0.137 4.433 4.570 -0.000 0.000 0.275 167 c C 2.346 176.423 174.090 -0.022 0.000 1.391 167 c CA 1.129 57.443 56.329 -0.026 0.000 1.816 167 c CB -2.450 40.046 42.510 -0.023 0.000 1.404 167 c HN 0.835 nan 8.230 nan 0.000 0.754 168 G N 0.096 108.881 108.800 -0.024 0.000 2.450 168 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 168 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 168 G C 0.942 175.830 174.900 -0.019 0.000 1.130 168 G CA 1.526 46.614 45.100 -0.021 0.000 0.760 168 G HN 0.707 nan 8.290 nan 0.000 0.557 169 D N -0.858 119.530 120.400 -0.020 0.000 2.339 169 D HA 0.080 4.720 4.640 -0.000 0.000 0.217 169 D C 1.134 177.426 176.300 -0.013 0.000 1.050 169 D CA 0.491 54.480 54.000 -0.018 0.000 0.856 169 D CB 0.106 40.891 40.800 -0.024 0.000 0.922 169 D HN 0.419 nan 8.370 nan 0.000 0.518 170 c N -1.591 117.001 118.600 -0.014 0.000 3.235 170 c HA 0.382 4.952 4.570 -0.000 0.000 0.198 170 c C -2.042 172.039 174.090 -0.014 0.000 1.527 170 c CA -1.463 54.858 56.329 -0.013 0.000 1.167 170 c CB 0.459 42.961 42.510 -0.014 0.000 1.938 170 c HN -0.156 nan 8.230 nan 0.000 0.593 171 P HA -0.059 nan 4.420 nan 0.000 0.218 171 P C 1.471 178.764 177.300 -0.011 0.000 1.148 171 P CA 1.641 64.734 63.100 -0.012 0.000 0.822 171 P CB 0.164 31.858 31.700 -0.011 0.000 0.784 172 S N -1.318 114.375 115.700 -0.011 0.000 2.577 172 S HA 0.086 4.556 4.470 -0.000 0.000 0.219 172 S C -0.096 174.497 174.600 -0.013 0.000 0.962 172 S CA 0.186 58.380 58.200 -0.010 0.000 0.921 172 S CB -0.382 62.813 63.200 -0.008 0.000 0.789 172 S HN 0.192 nan 8.310 nan 0.000 0.497 173 D N 0.617 121.008 120.400 -0.015 0.000 3.060 173 D HA 0.235 4.875 4.640 -0.000 0.000 0.326 173 D C -1.174 175.115 176.300 -0.018 0.000 1.253 173 D CA -0.272 53.717 54.000 -0.019 0.000 0.737 173 D CB 0.548 41.334 40.800 -0.024 0.000 1.260 173 D HN 0.170 nan 8.370 nan 0.000 0.542 174 c N 0.974 119.565 118.600 -0.015 0.000 2.417 174 c HA 0.668 5.238 4.570 -0.000 0.000 0.324 174 c C -1.109 172.974 174.090 -0.012 0.000 1.240 174 c CA -0.483 55.837 56.329 -0.014 0.000 1.632 174 c CB 0.887 43.388 42.510 -0.015 0.000 2.241 174 c HN 0.399 nan 8.230 nan 0.000 0.499 175 D N 3.835 124.228 120.400 -0.011 0.000 2.375 175 D HA 0.285 4.924 4.640 -0.000 0.000 0.259 175 D C -0.242 176.054 176.300 -0.007 0.000 1.235 175 D CA -0.026 53.970 54.000 -0.007 0.000 0.924 175 D CB -0.263 40.535 40.800 -0.003 0.000 1.143 175 D HN 0.769 nan 8.370 nan 0.000 0.529 176 N N 2.686 121.381 118.700 -0.009 0.000 2.696 176 N HA -0.180 4.560 4.740 -0.000 0.000 0.256 176 N C 0.944 176.444 175.510 -0.016 0.000 1.031 176 N CA 0.867 53.911 53.050 -0.010 0.000 0.730 176 N CB -0.808 37.676 38.487 -0.005 0.000 0.894 176 N HN 0.722 nan 8.380 nan 0.000 0.544 177 G N -1.426 107.361 108.800 -0.021 0.000 2.184 177 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 177 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 177 G C -0.025 174.854 174.900 -0.033 0.000 0.975 177 G CA 0.608 45.689 45.100 -0.032 0.000 0.642 177 G HN 0.432 nan 8.290 nan 0.000 0.536 178 L N 0.175 121.386 121.223 -0.020 0.000 2.365 178 L HA 0.531 4.871 4.340 -0.000 0.000 0.273 178 L C 0.560 177.424 176.870 -0.011 0.000 1.000 178 L CA -1.261 53.571 54.840 -0.013 0.000 0.819 178 L CB 2.037 44.096 42.059 -0.000 0.000 1.284 178 L HN 0.141 nan 8.230 nan 0.000 0.418 179 c N 0.835 119.430 118.600 -0.009 0.000 2.601 179 c HA 0.329 4.899 4.570 -0.000 0.000 0.409 179 c C 1.542 175.613 174.090 -0.032 0.000 1.293 179 c CA -0.300 56.019 56.329 -0.017 0.000 2.101 179 c CB 0.640 43.144 42.510 -0.011 0.000 2.639 179 c HN 0.908 nan 8.230 nan 0.000 0.592 180 T N -1.508 113.020 114.554 -0.043 0.000 3.182 180 T HA 0.081 4.431 4.350 -0.000 0.000 0.277 180 T C 0.190 174.831 174.700 -0.098 0.000 1.013 180 T CA -0.261 61.803 62.100 -0.061 0.000 0.900 180 T CB -0.552 68.294 68.868 -0.036 0.000 1.098 180 T HN 0.784 nan 8.240 nan 0.000 0.543 181 N N 1.570 120.208 118.700 -0.104 0.000 2.818 181 N HA 0.284 5.024 4.740 -0.000 0.000 0.301 181 N C -3.198 172.220 175.510 -0.153 0.000 1.821 181 N CA -1.805 51.179 53.050 -0.111 0.000 0.930 181 N CB 1.025 39.476 38.487 -0.060 0.000 1.263 181 N HN 0.253 nan 8.380 nan 0.000 0.487 182 P HA 0.050 nan 4.420 nan 0.000 0.274 182 P C -0.117 177.053 177.300 -0.218 0.000 1.231 182 P CA -0.357 62.524 63.100 -0.366 0.000 0.790 182 P CB 1.286 32.399 31.700 -0.979 0.000 0.951 183 c N 3.589 122.127 118.600 -0.104 0.000 2.394 183 c HA 0.295 4.865 4.570 -0.000 0.000 0.362 183 c C 1.890 175.979 174.090 -0.002 0.000 1.268 183 c CA 0.329 56.645 56.329 -0.022 0.000 1.828 183 c CB -1.154 41.372 42.510 0.028 0.000 2.442 183 c HN 0.733 nan 8.230 nan 0.000 0.549 184 T N 3.205 117.767 114.554 0.013 0.000 3.122 184 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 184 T C 0.599 175.334 174.700 0.059 0.000 1.067 184 T CA -0.124 62.009 62.100 0.054 0.000 0.966 184 T CB -0.185 68.713 68.868 0.049 0.000 1.002 184 T HN 0.693 nan 8.240 nan 0.000 0.542 185 R N 1.131 121.670 120.500 0.065 0.000 2.782 185 R HA 0.730 5.070 4.340 -0.000 0.000 0.258 185 R C -0.584 175.747 176.300 0.052 0.000 1.055 185 R CA -0.850 55.293 56.100 0.071 0.000 1.065 185 R CB 0.728 31.101 30.300 0.122 0.000 1.172 185 R HN 0.468 nan 8.270 nan 0.000 0.510 186 E N 0.658 120.878 120.200 0.033 0.000 2.287 186 E HA 0.217 4.566 4.350 -0.000 0.000 0.274 186 E C -1.090 175.500 176.600 -0.017 0.000 0.896 186 E CA -0.324 56.084 56.400 0.015 0.000 0.788 186 E CB 1.403 31.110 29.700 0.012 0.000 1.244 186 E HN 0.505 nan 8.360 nan 0.000 0.408 187 N N 2.464 121.151 118.700 -0.021 0.000 2.374 187 N HA -0.055 4.684 4.740 -0.000 0.000 0.241 187 N C 0.642 176.087 175.510 -0.108 0.000 1.262 187 N CA -0.032 52.982 53.050 -0.059 0.000 0.880 187 N CB 0.697 39.171 38.487 -0.023 0.000 1.105 187 N HN 0.524 nan 8.380 nan 0.000 0.438 188 E N 0.702 120.754 120.200 -0.247 0.000 2.166 188 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 188 E C -0.333 176.082 176.600 -0.309 0.000 0.967 188 E CA 0.832 57.001 56.400 -0.384 0.000 0.840 188 E CB 0.239 29.519 29.700 -0.701 0.000 0.795 188 E HN 0.383 nan 8.360 nan 0.000 0.470 189 F N 0.644 120.599 119.950 0.008 0.000 2.458 189 F HA 0.159 4.686 4.527 -0.000 0.000 0.330 189 F C 1.776 177.580 175.800 0.005 0.000 1.082 189 F CA -0.793 57.211 58.000 0.007 0.000 0.995 189 F CB 1.132 40.136 39.000 0.006 0.000 1.170 189 F HN -0.226 nan 8.300 nan 0.000 0.478 190 T N -2.773 111.908 114.554 0.211 0.000 3.035 190 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 190 T C 0.772 175.526 174.700 0.090 0.000 1.109 190 T CA 1.124 63.292 62.100 0.113 0.000 1.119 190 T CB -0.402 68.514 68.868 0.080 0.000 0.900 190 T HN 0.587 nan 8.240 nan 0.000 0.503 191 N N -0.203 118.560 118.700 0.105 0.000 2.401 191 N HA 0.117 4.856 4.740 -0.000 0.000 0.264 191 N C 1.062 176.618 175.510 0.078 0.000 1.238 191 N CA -0.467 52.619 53.050 0.061 0.000 0.889 191 N CB -0.968 37.531 38.487 0.021 0.000 1.196 191 N HN 0.265 nan 8.380 nan 0.000 0.511 192 c N 0.500 119.170 118.600 0.115 0.000 2.413 192 c HA -0.115 4.455 4.570 -0.000 0.000 0.277 192 c C 1.962 176.080 174.090 0.045 0.000 1.265 192 c CA 1.128 57.522 56.329 0.107 0.000 1.752 192 c CB -0.874 41.685 42.510 0.080 0.000 1.998 192 c HN 0.480 nan 8.230 nan 0.000 0.489 193 D N -0.225 120.191 120.400 0.027 0.000 2.087 193 D HA -0.133 4.506 4.640 -0.000 0.000 0.192 193 D C 2.358 178.660 176.300 0.003 0.000 0.993 193 D CA 1.839 55.843 54.000 0.007 0.000 0.828 193 D CB -0.360 40.443 40.800 0.006 0.000 0.968 193 D HN 0.400 nan 8.370 nan 0.000 0.448 194 S N -0.707 114.997 115.700 0.007 0.000 2.370 194 S HA -0.123 4.347 4.470 -0.000 0.000 0.226 194 S C 2.017 176.616 174.600 -0.003 0.000 1.033 194 S CA 0.800 58.999 58.200 -0.001 0.000 1.011 194 S CB -0.387 62.812 63.200 -0.003 0.000 0.852 194 S HN 0.188 nan 8.310 nan 0.000 0.457 195 L N 0.813 122.042 121.223 0.010 0.000 2.012 195 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 195 L C 2.515 179.385 176.870 0.000 0.000 1.073 195 L CA 1.312 56.160 54.840 0.012 0.000 0.748 195 L CB -0.691 41.400 42.059 0.053 0.000 0.891 195 L HN 0.242 nan 8.230 nan 0.000 0.431 196 V N -0.739 119.174 119.914 -0.001 0.000 2.427 196 V HA -0.294 3.825 4.120 -0.000 0.000 0.248 196 V C 2.377 178.455 176.094 -0.026 0.000 1.051 196 V CA 1.617 63.905 62.300 -0.021 0.000 1.048 196 V CB -0.470 31.332 31.823 -0.035 0.000 0.666 196 V HN 0.433 nan 8.190 nan 0.000 0.456 197 Q N -0.277 119.510 119.800 -0.021 0.000 2.297 197 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 197 Q C 2.041 178.026 176.000 -0.025 0.000 0.981 197 Q CA 1.426 57.217 55.803 -0.021 0.000 0.876 197 Q CB 0.034 28.762 28.738 -0.016 0.000 0.921 197 Q HN 0.454 nan 8.270 nan 0.000 0.446 198 K N -0.823 119.559 120.400 -0.029 0.000 2.079 198 K HA 0.130 4.450 4.320 -0.000 0.000 0.214 198 K C 1.771 178.342 176.600 -0.050 0.000 1.024 198 K CA 0.901 57.165 56.287 -0.037 0.000 0.948 198 K CB -0.860 31.617 32.500 -0.039 0.000 0.830 198 K HN 0.051 nan 8.250 nan 0.000 0.452 199 S N 1.115 116.776 115.700 -0.065 0.000 2.118 199 S HA 0.014 4.483 4.470 -0.000 0.000 0.160 199 S C 0.746 175.308 174.600 -0.064 0.000 1.407 199 S CA 0.657 58.803 58.200 -0.091 0.000 2.425 199 S CB -0.107 63.011 63.200 -0.137 0.000 0.270 199 S HN 0.571 nan 8.310 nan 0.000 0.349 200 S N -2.011 113.653 115.700 -0.059 0.000 2.622 200 S HA 0.173 4.643 4.470 -0.000 0.000 0.275 200 S C -0.609 173.974 174.600 -0.028 0.000 1.112 200 S CA -0.819 57.358 58.200 -0.039 0.000 0.837 200 S CB 0.248 63.431 63.200 -0.030 0.000 1.082 200 S HN 0.544 nan 8.310 nan 0.000 0.456 201 c N 1.484 120.065 118.600 -0.031 0.000 2.460 201 c HA 0.219 4.789 4.570 -0.000 0.000 0.322 201 c C 1.974 176.082 174.090 0.030 0.000 1.333 201 c CA 0.150 56.458 56.329 -0.036 0.000 1.631 201 c CB -2.509 39.942 42.510 -0.098 0.000 1.672 201 c HN 0.843 nan 8.230 nan 0.000 0.596 202 Q N -0.199 119.621 119.800 0.032 0.000 2.297 202 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 202 Q C 0.476 176.523 176.000 0.078 0.000 0.931 202 Q CA 0.550 56.385 55.803 0.053 0.000 0.885 202 Q CB 0.353 29.109 28.738 0.030 0.000 0.991 202 Q HN 0.519 nan 8.270 nan 0.000 0.498 203 D N 0.417 120.868 120.400 0.086 0.000 2.233 203 D HA 0.090 4.729 4.640 -0.000 0.000 0.240 203 D C 0.232 176.685 176.300 0.254 0.000 1.074 203 D CA -0.193 53.913 54.000 0.177 0.000 0.838 203 D CB 0.853 41.743 40.800 0.151 0.000 1.124 203 D HN 0.056 nan 8.370 nan 0.000 0.475 204 N N 2.866 121.698 118.700 0.221 0.000 2.580 204 N HA -0.216 4.524 4.740 -0.000 0.000 0.193 204 N C 1.125 176.728 175.510 0.155 0.000 1.075 204 N CA 0.767 53.908 53.050 0.152 0.000 0.921 204 N CB -0.004 38.527 38.487 0.073 0.000 0.950 204 N HN 0.556 nan 8.380 nan 0.000 0.449 205 Y N 0.923 121.244 120.300 0.035 0.000 2.030 205 Y HA -0.121 4.428 4.550 -0.000 0.000 0.274 205 Y C 2.488 178.413 175.900 0.041 0.000 1.153 205 Y CA 1.342 59.466 58.100 0.039 0.000 1.115 205 Y CB -0.420 38.061 38.460 0.035 0.000 0.969 205 Y HN 0.045 nan 8.280 nan 0.000 0.488 206 M N -0.801 118.927 119.600 0.214 0.000 2.509 206 M HA -0.049 4.431 4.480 -0.000 0.000 0.250 206 M C 1.697 178.005 176.300 0.013 0.000 1.132 206 M CA 0.618 55.978 55.300 0.099 0.000 1.080 206 M CB -0.001 32.635 32.600 0.061 0.000 1.408 206 M HN 0.131 nan 8.290 nan 0.000 0.484 207 K N 0.388 120.810 120.400 0.037 0.000 2.152 207 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 207 K C 2.073 178.727 176.600 0.091 0.000 1.048 207 K CA 1.864 58.166 56.287 0.025 0.000 0.933 207 K CB -0.162 32.462 32.500 0.207 0.000 0.721 207 K HN 0.372 nan 8.250 nan 0.000 0.447 208 S N 0.178 115.923 115.700 0.075 0.000 2.456 208 S HA 0.082 4.552 4.470 -0.000 0.000 0.224 208 S C 1.656 176.247 174.600 -0.014 0.000 1.035 208 S CA 0.149 58.381 58.200 0.053 0.000 0.940 208 S CB 0.219 63.441 63.200 0.036 0.000 0.799 208 S HN 0.049 nan 8.310 nan 0.000 0.508 209 K N 0.483 120.863 120.400 -0.034 0.000 2.323 209 K HA 0.297 4.616 4.320 -0.000 0.000 0.197 209 K C 0.137 176.647 176.600 -0.150 0.000 1.043 209 K CA 0.277 56.479 56.287 -0.143 0.000 0.997 209 K CB -0.100 32.363 32.500 -0.062 0.000 0.807 209 K HN 0.392 nan 8.250 nan 0.000 0.497 210 c N 1.849 120.402 118.600 -0.079 0.000 3.290 210 c HA 0.283 4.853 4.570 -0.000 0.000 0.206 210 c C -1.759 172.231 174.090 -0.168 0.000 1.639 210 c CA -1.184 55.090 56.329 -0.092 0.000 1.408 210 c CB 0.526 43.006 42.510 -0.050 0.000 2.197 210 c HN 0.148 nan 8.230 nan 0.000 0.508 211 P HA -0.156 nan 4.420 nan 0.000 0.215 211 P C 1.766 178.996 177.300 -0.118 0.000 1.157 211 P CA 2.150 65.196 63.100 -0.090 0.000 0.868 211 P CB 0.233 32.026 31.700 0.154 0.000 0.788 212 A N -0.534 122.266 122.820 -0.033 0.000 1.865 212 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 212 A C 2.376 179.923 177.584 -0.062 0.000 1.191 212 A CA 2.430 54.462 52.037 -0.008 0.000 0.623 212 A CB -1.680 17.326 19.000 0.011 0.000 0.826 212 A HN 0.133 nan 8.150 nan 0.000 0.444 213 S N -1.444 114.200 115.700 -0.094 0.000 2.419 213 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 213 S C 1.785 176.282 174.600 -0.171 0.000 1.016 213 S CA 1.368 59.509 58.200 -0.098 0.000 0.974 213 S CB -0.532 62.623 63.200 -0.075 0.000 0.786 213 S HN 0.707 nan 8.310 nan 0.000 0.492 214 c N -0.360 118.027 118.600 -0.355 0.000 2.527 214 c HA 0.295 4.865 4.570 -0.000 0.000 0.280 214 c C 1.668 175.446 174.090 -0.520 0.000 1.353 214 c CA -0.072 55.907 56.329 -0.584 0.000 1.749 214 c CB -1.036 40.845 42.510 -1.048 0.000 2.088 214 c HN 0.655 nan 8.230 nan 0.000 0.508 215 F N -2.260 117.692 119.950 0.005 0.000 2.728 215 F HA 0.194 4.721 4.527 -0.000 0.000 0.314 215 F C 1.604 177.401 175.800 -0.005 0.000 1.094 215 F CA -0.107 57.892 58.000 -0.000 0.000 1.217 215 F CB -0.180 38.818 39.000 -0.002 0.000 1.056 215 F HN 0.034 nan 8.300 nan 0.000 0.577 216 c N 0.629 119.300 118.600 0.119 0.000 2.688 216 c HA 0.100 4.670 4.570 -0.000 0.000 0.297 216 c C 2.102 176.215 174.090 0.039 0.000 1.308 216 c CA -0.244 56.130 56.329 0.074 0.000 1.726 216 c CB -1.456 41.090 42.510 0.060 0.000 1.982 216 c HN 0.425 nan 8.230 nan 0.000 0.604 217 Q N 2.447 122.266 119.800 0.032 0.000 2.181 217 Q HA -0.143 4.197 4.340 -0.000 0.000 0.205 217 Q C 1.355 177.365 176.000 0.016 0.000 0.980 217 Q CA 1.491 57.304 55.803 0.016 0.000 0.862 217 Q CB -0.212 28.533 28.738 0.012 0.000 0.905 217 Q HN 0.769 nan 8.270 nan 0.000 0.429 218 N N -0.605 118.109 118.700 0.023 0.000 2.389 218 N HA 0.217 4.957 4.740 -0.000 0.000 0.260 218 N C -0.872 174.643 175.510 0.007 0.000 1.191 218 N CA -0.187 52.870 53.050 0.013 0.000 0.885 218 N CB 0.643 39.138 38.487 0.014 0.000 1.162 218 N HN -0.133 nan 8.380 nan 0.000 0.512 219 K N -0.117 120.289 120.400 0.010 0.000 2.443 219 K HA 0.515 4.835 4.320 -0.000 0.000 0.251 219 K C -0.752 175.854 176.600 0.009 0.000 0.972 219 K CA -0.634 55.652 56.287 -0.001 0.000 0.833 219 K CB 1.742 34.244 32.500 0.003 0.000 1.317 219 K HN -0.042 nan 8.250 nan 0.000 0.441 220 I N 3.675 124.248 120.570 0.004 0.000 2.352 220 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 220 I C 0.337 176.513 176.117 0.098 0.000 1.036 220 I CA -0.050 61.282 61.300 0.054 0.000 1.336 220 I CB -0.201 37.842 38.000 0.072 0.000 1.407 220 I HN 0.480 nan 8.210 nan 0.000 0.497 221 I N 0.000 120.649 120.570 0.132 0.000 2.984 221 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 221 I CA 0.000 61.398 61.300 0.163 0.000 1.566 221 I CB 0.000 38.057 38.000 0.095 0.000 1.214 221 I HN 0.000 nan 8.210 nan 0.000 0.494