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 3kwm_1_C DATA FIRST_RESID 7 DATA SEQUENCE NNQDELKKLA ATEAAKSITT EITLGVGTGS TVGFLIEELV NYRDKIKTVV DATA SEQUENCE SSSEDSTRKL KALGFDVVDL NYAGEIDLYI DGADECNNHK ELIKGGGAAL DATA SEQUENCE TREKICVAAA KKFICIIDES KKVNTLGNFP LPIEVIPMAR SYIARQIVKL DATA SEQUENCE GGQPVYREQT ITDNGNVILD VYNLKIDNPL KLETELNQIT GVVTNGIFAL DATA SEQUENCE KPADTVIMAT KDSNIVVL 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.489 175.510 -0.035 0.000 1.280 7 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 7 N CB 0.000 38.457 38.487 -0.051 0.000 1.341 8 N N -0.562 118.116 118.700 -0.035 0.000 2.447 8 N HA 0.236 4.979 4.740 0.006 0.000 0.271 8 N C 0.842 176.328 175.510 -0.040 0.000 1.226 8 N CA -0.561 52.472 53.050 -0.028 0.000 0.980 8 N CB 0.829 39.307 38.487 -0.014 0.000 1.206 8 N HN 0.606 nan 8.380 nan 0.000 0.558 9 Q N -0.690 119.095 119.800 -0.025 0.000 2.112 9 Q HA -0.261 4.082 4.340 0.006 0.000 0.206 9 Q C 0.421 176.392 176.000 -0.048 0.000 0.987 9 Q CA 2.084 57.871 55.803 -0.028 0.000 0.858 9 Q CB -0.203 28.534 28.738 -0.003 0.000 0.905 9 Q HN 0.705 nan 8.270 nan 0.000 0.420 10 D N -0.059 120.324 120.400 -0.030 0.000 2.117 10 D HA -0.147 4.496 4.640 0.006 0.000 0.197 10 D C 1.593 177.706 176.300 -0.313 0.000 0.987 10 D CA 1.284 55.246 54.000 -0.063 0.000 0.829 10 D CB 0.006 40.860 40.800 0.089 0.000 0.961 10 D HN 0.361 nan 8.370 nan 0.000 0.460 11 E N -0.194 119.883 120.200 -0.204 0.000 2.077 11 E HA -0.133 4.221 4.350 0.006 0.000 0.193 11 E C 2.258 178.718 176.600 -0.233 0.000 0.989 11 E CA 0.524 56.789 56.400 -0.224 0.000 0.800 11 E CB -0.050 29.579 29.700 -0.120 0.000 0.746 11 E HN 0.297 nan 8.360 nan 0.000 0.452 12 L N 0.887 122.008 121.223 -0.170 0.000 2.017 12 L HA -0.207 4.136 4.340 0.006 0.000 0.208 12 L C 2.387 179.153 176.870 -0.173 0.000 1.073 12 L CA 1.288 56.044 54.840 -0.139 0.000 0.745 12 L CB -0.394 41.610 42.059 -0.092 0.000 0.894 12 L HN 0.035 nan 8.230 nan 0.000 0.432 13 K N 0.376 120.652 120.400 -0.208 0.000 2.032 13 K HA -0.263 4.060 4.320 0.006 0.000 0.209 13 K C 2.192 178.603 176.600 -0.315 0.000 1.048 13 K CA 1.755 57.925 56.287 -0.194 0.000 0.927 13 K CB -0.180 32.273 32.500 -0.078 0.000 0.712 13 K HN 0.168 nan 8.250 nan 0.000 0.441 14 K N 0.976 120.970 120.400 -0.678 0.000 2.097 14 K HA -0.136 4.187 4.320 0.006 0.000 0.205 14 K C 2.129 178.587 176.600 -0.237 0.000 1.050 14 K CA 0.728 56.664 56.287 -0.586 0.000 0.938 14 K CB -0.044 31.971 32.500 -0.807 0.000 0.718 14 K HN -0.015 nan 8.250 nan 0.000 0.442 15 L N 1.046 122.145 121.223 -0.206 0.000 2.017 15 L HA -0.093 4.250 4.340 0.006 0.000 0.208 15 L C 2.228 179.045 176.870 -0.089 0.000 1.073 15 L CA 2.118 56.887 54.840 -0.118 0.000 0.745 15 L CB -0.772 41.224 42.059 -0.105 0.000 0.894 15 L HN 0.241 nan 8.230 nan 0.000 0.432 16 A N -0.566 122.196 122.820 -0.097 0.000 1.877 16 A HA -0.127 4.196 4.320 0.006 0.000 0.216 16 A C 2.450 179.996 177.584 -0.062 0.000 1.186 16 A CA 1.960 53.951 52.037 -0.077 0.000 0.620 16 A CB -1.241 17.712 19.000 -0.079 0.000 0.822 16 A HN 0.575 nan 8.150 nan 0.000 0.443 17 A N -1.009 121.781 122.820 -0.050 0.000 1.877 17 A HA -0.098 4.225 4.320 0.006 0.000 0.216 17 A C 2.315 179.889 177.584 -0.017 0.000 1.186 17 A CA 2.356 54.383 52.037 -0.018 0.000 0.620 17 A CB -1.359 17.674 19.000 0.055 0.000 0.822 17 A HN 0.438 nan 8.150 nan 0.000 0.443 18 T N -0.490 114.059 114.554 -0.007 0.000 2.720 18 T HA -0.151 4.202 4.350 0.006 0.000 0.268 18 T C 1.914 176.619 174.700 0.009 0.000 1.037 18 T CA 1.799 63.912 62.100 0.022 0.000 1.144 18 T CB -0.223 68.654 68.868 0.017 0.000 0.864 18 T HN 0.625 nan 8.240 nan 0.000 0.444 19 E N 1.339 121.528 120.200 -0.019 0.000 2.072 19 E HA 0.015 4.368 4.350 0.006 0.000 0.191 19 E C 2.247 178.821 176.600 -0.043 0.000 0.985 19 E CA 1.224 57.610 56.400 -0.024 0.000 0.801 19 E CB -0.569 29.110 29.700 -0.036 0.000 0.750 19 E HN 0.418 nan 8.360 nan 0.000 0.452 20 A N 0.908 123.689 122.820 -0.065 0.000 1.908 20 A HA -0.122 4.202 4.320 0.006 0.000 0.218 20 A C 2.450 179.952 177.584 -0.136 0.000 1.181 20 A CA 2.187 54.169 52.037 -0.091 0.000 0.627 20 A CB -1.130 17.813 19.000 -0.096 0.000 0.818 20 A HN 0.387 nan 8.150 nan 0.000 0.445 21 A N -0.386 122.332 122.820 -0.170 0.000 2.076 21 A HA -0.158 4.165 4.320 0.006 0.000 0.220 21 A C 1.988 179.294 177.584 -0.463 0.000 1.160 21 A CA 1.746 53.549 52.037 -0.390 0.000 0.653 21 A CB -0.447 18.340 19.000 -0.356 0.000 0.801 21 A HN 0.584 nan 8.150 nan 0.000 0.455 22 K N 0.027 120.354 120.400 -0.121 0.000 2.280 22 K HA -0.037 4.286 4.320 0.006 0.000 0.202 22 K C 1.615 178.207 176.600 -0.014 0.000 1.047 22 K CA 1.190 57.492 56.287 0.025 0.000 0.942 22 K CB -0.080 32.451 32.500 0.053 0.000 0.739 22 K HN 0.396 nan 8.250 nan 0.000 0.457 23 S N 0.891 116.544 115.700 -0.080 0.000 2.607 23 S HA 0.090 4.564 4.470 0.006 0.000 0.224 23 S C 0.635 175.196 174.600 -0.065 0.000 0.969 23 S CA 0.290 58.458 58.200 -0.054 0.000 0.927 23 S CB -0.055 63.113 63.200 -0.054 0.000 0.772 23 S HN 0.193 nan 8.310 nan 0.000 0.533 24 I N 3.014 123.499 120.570 -0.141 0.000 2.227 24 I HA 0.080 4.253 4.170 0.006 0.000 0.297 24 I C 1.256 177.413 176.117 0.067 0.000 1.173 24 I CA -0.114 61.126 61.300 -0.101 0.000 1.356 24 I CB 0.067 37.892 38.000 -0.291 0.000 1.485 24 I HN 0.161 nan 8.210 nan 0.000 0.604 25 T N -1.148 113.442 114.554 0.061 0.000 3.001 25 T HA 0.122 4.475 4.350 0.006 0.000 0.251 25 T C 0.699 175.443 174.700 0.073 0.000 1.040 25 T CA -0.048 62.102 62.100 0.083 0.000 0.985 25 T CB 0.487 69.388 68.868 0.054 0.000 1.011 25 T HN 0.467 nan 8.240 nan 0.000 0.509 26 T N 1.780 116.371 114.554 0.062 0.000 2.754 26 T HA 0.377 4.730 4.350 0.006 0.000 0.296 26 T C -1.773 172.961 174.700 0.057 0.000 1.205 26 T CA -0.847 61.286 62.100 0.055 0.000 1.009 26 T CB 1.893 70.785 68.868 0.040 0.000 1.368 26 T HN 0.452 nan 8.240 nan 0.000 0.509 27 E N 2.695 122.926 120.200 0.051 0.000 2.292 27 E HA 0.427 4.781 4.350 0.006 0.000 0.265 27 E C 0.113 176.739 176.600 0.043 0.000 1.093 27 E CA -0.213 56.218 56.400 0.052 0.000 0.922 27 E CB -0.390 29.337 29.700 0.046 0.000 1.001 27 E HN 0.609 nan 8.360 nan 0.000 0.444 28 I N -0.572 120.024 120.570 0.043 0.000 3.002 28 I HA 0.448 4.621 4.170 0.006 0.000 0.310 28 I C -0.556 175.582 176.117 0.034 0.000 1.087 28 I CA -1.299 60.021 61.300 0.034 0.000 1.017 28 I CB 2.437 40.451 38.000 0.025 0.000 1.226 28 I HN 0.138 nan 8.210 nan 0.000 0.443 29 T N 4.703 119.276 114.554 0.033 0.000 2.723 29 T HA 0.439 4.792 4.350 0.006 0.000 0.297 29 T C -0.426 174.291 174.700 0.029 0.000 0.925 29 T CA -0.071 62.049 62.100 0.033 0.000 1.030 29 T CB 0.416 69.305 68.868 0.036 0.000 0.905 29 T HN 0.409 nan 8.240 nan 0.000 0.502 30 L N 4.141 125.372 121.223 0.014 0.000 2.295 30 L HA 0.742 5.086 4.340 0.006 0.000 0.285 30 L C 0.371 177.258 176.870 0.029 0.000 1.035 30 L CA -0.057 54.783 54.840 0.001 0.000 0.806 30 L CB 1.025 43.047 42.059 -0.062 0.000 1.214 30 L HN 0.636 nan 8.230 nan 0.000 0.426 31 G N 4.464 113.325 108.800 0.102 0.000 2.356 31 G HA2 0.581 4.545 3.960 0.006 0.000 0.322 31 G HA3 0.581 4.545 3.960 0.006 0.000 0.322 31 G C -1.422 173.556 174.900 0.131 0.000 1.125 31 G CA -0.422 44.821 45.100 0.237 0.000 0.885 31 G HN 0.510 nan 8.290 nan 0.000 0.467 32 V N 2.008 121.981 119.914 0.099 0.000 2.495 32 V HA 0.662 4.785 4.120 0.006 0.000 0.298 32 V C 1.135 177.222 176.094 -0.011 0.000 1.031 32 V CA -0.139 62.119 62.300 -0.070 0.000 0.871 32 V CB 1.301 33.075 31.823 -0.080 0.000 0.988 32 V HN 0.951 nan 8.190 nan 0.000 0.432 33 G N 3.596 112.261 108.800 -0.225 0.000 2.468 33 G HA2 0.488 4.452 3.960 0.006 0.000 0.264 33 G HA3 0.488 4.452 3.960 0.006 0.000 0.264 33 G C -0.176 174.716 174.900 -0.014 0.000 1.460 33 G CA 0.004 45.050 45.100 -0.090 0.000 1.060 33 G HN 0.641 nan 8.290 nan 0.000 0.543 34 T N -1.475 113.075 114.554 -0.007 0.000 2.900 34 T HA 0.687 5.041 4.350 0.006 0.000 0.303 34 T C 0.113 174.803 174.700 -0.016 0.000 1.142 34 T CA 0.658 62.757 62.100 -0.002 0.000 1.007 34 T CB 1.638 70.519 68.868 0.022 0.000 1.156 34 T HN 2.044 nan 8.240 nan 0.000 0.490 35 G N 1.200 109.989 108.800 -0.017 0.000 2.498 35 G HA2 -0.023 3.940 3.960 0.006 0.000 0.651 35 G HA3 -0.023 3.940 3.960 0.006 0.000 0.651 35 G C 0.851 175.737 174.900 -0.024 0.000 1.284 35 G CA 0.396 45.486 45.100 -0.018 0.000 0.950 35 G HN 1.247 nan 8.290 nan 0.000 0.511 36 S N -1.601 114.093 115.700 -0.010 0.000 2.387 36 S HA -0.049 4.424 4.470 0.006 0.000 0.226 36 S C 2.225 176.867 174.600 0.070 0.000 1.026 36 S CA 2.508 60.705 58.200 -0.006 0.000 0.972 36 S CB -0.563 62.653 63.200 0.026 0.000 0.814 36 S HN 1.183 nan 8.310 nan 0.000 0.477 37 T N 2.457 117.068 114.554 0.096 0.000 2.737 37 T HA 0.007 4.360 4.350 0.006 0.000 0.265 37 T C 1.879 176.656 174.700 0.128 0.000 1.038 37 T CA 1.420 63.613 62.100 0.156 0.000 1.144 37 T CB -0.633 68.265 68.868 0.051 0.000 0.866 37 T HN 0.269 nan 8.240 nan 0.000 0.434 38 V N 1.571 121.502 119.914 0.029 0.000 2.594 38 V HA -0.095 4.028 4.120 0.006 0.000 0.253 38 V C 2.796 178.881 176.094 -0.015 0.000 1.069 38 V CA 1.710 64.004 62.300 -0.010 0.000 1.082 38 V CB -1.338 30.455 31.823 -0.051 0.000 0.680 38 V HN 0.618 nan 8.190 nan 0.000 0.469 39 G N -0.470 108.299 108.800 -0.052 0.000 2.440 39 G HA2 -0.254 3.710 3.960 0.006 0.000 0.218 39 G HA3 -0.254 3.710 3.960 0.006 0.000 0.218 39 G C 1.410 176.207 174.900 -0.170 0.000 1.154 39 G CA 0.815 45.825 45.100 -0.149 0.000 0.767 39 G HN 0.476 nan 8.290 nan 0.000 0.552 40 F N 0.173 120.115 119.950 -0.013 0.000 2.134 40 F HA 0.041 4.571 4.527 0.006 0.000 0.299 40 F C 2.426 178.222 175.800 -0.007 0.000 1.097 40 F CA 0.941 58.938 58.000 -0.006 0.000 1.264 40 F CB -0.630 38.364 39.000 -0.010 0.000 1.001 40 F HN 0.138 nan 8.300 nan 0.000 0.479 41 L N 0.390 121.697 121.223 0.141 0.000 2.017 41 L HA -0.194 4.149 4.340 0.006 0.000 0.208 41 L C 2.176 179.057 176.870 0.017 0.000 1.073 41 L CA 1.735 56.603 54.840 0.046 0.000 0.745 41 L CB -0.743 41.302 42.059 -0.023 0.000 0.894 41 L HN 0.113 nan 8.230 nan 0.000 0.432 42 I N -0.302 120.264 120.570 -0.007 0.000 2.151 42 I HA -0.357 3.816 4.170 0.006 0.000 0.243 42 I C 2.453 178.608 176.117 0.063 0.000 1.080 42 I CA 1.881 63.173 61.300 -0.012 0.000 1.339 42 I CB -0.492 37.495 38.000 -0.021 0.000 1.039 42 I HN 0.390 nan 8.210 nan 0.000 0.409 43 E N 0.384 120.622 120.200 0.065 0.000 2.153 43 E HA -0.240 4.113 4.350 0.006 0.000 0.194 43 E C 1.905 178.589 176.600 0.141 0.000 0.988 43 E CA 1.113 57.572 56.400 0.097 0.000 0.811 43 E CB -0.067 29.671 29.700 0.063 0.000 0.746 43 E HN 0.544 nan 8.360 nan 0.000 0.466 44 E N 0.288 120.576 120.200 0.148 0.000 2.435 44 E HA -0.035 4.318 4.350 0.006 0.000 0.195 44 E C 1.788 178.548 176.600 0.266 0.000 1.029 44 E CA 0.048 56.561 56.400 0.188 0.000 0.865 44 E CB 0.161 29.968 29.700 0.177 0.000 0.833 44 E HN 0.228 nan 8.360 nan 0.000 0.510 45 L N 0.688 122.040 121.223 0.215 0.000 2.275 45 L HA -0.128 4.216 4.340 0.006 0.000 0.215 45 L C 2.457 179.611 176.870 0.473 0.000 1.119 45 L CA 0.565 55.560 54.840 0.259 0.000 0.790 45 L CB -0.662 41.367 42.059 -0.049 0.000 0.919 45 L HN 0.204 nan 8.230 nan 0.000 0.443 46 V N -2.781 117.371 119.914 0.396 0.000 2.688 46 V HA -0.230 3.893 4.120 0.006 0.000 0.256 46 V C 1.466 177.655 176.094 0.158 0.000 1.084 46 V CA 2.142 64.600 62.300 0.263 0.000 1.103 46 V CB -0.985 30.918 31.823 0.134 0.000 0.688 46 V HN 0.513 nan 8.190 nan 0.000 0.480 47 N N -1.387 117.400 118.700 0.144 0.000 2.398 47 N HA 0.159 4.902 4.740 0.006 0.000 0.188 47 N C 0.573 175.928 175.510 -0.258 0.000 1.122 47 N CA 0.652 53.660 53.050 -0.070 0.000 0.866 47 N CB 0.024 38.421 38.487 -0.150 0.000 0.970 47 N HN 0.667 nan 8.380 nan 0.000 0.462 48 Y N -0.657 119.705 120.300 0.104 0.000 2.641 48 Y HA 0.317 4.870 4.550 0.006 0.000 0.248 48 Y C 1.598 177.578 175.900 0.134 0.000 1.170 48 Y CA -0.614 57.541 58.100 0.092 0.000 1.201 48 Y CB 0.249 38.750 38.460 0.067 0.000 1.232 48 Y HN -0.118 nan 8.280 nan 0.000 0.537 49 R N 1.399 122.061 120.500 0.269 0.000 2.133 49 R HA -0.207 4.136 4.340 0.006 0.000 0.247 49 R C 1.530 177.940 176.300 0.183 0.000 1.151 49 R CA 2.295 58.556 56.100 0.269 0.000 0.971 49 R CB -0.142 30.219 30.300 0.102 0.000 0.866 49 R HN 0.478 nan 8.270 nan 0.000 0.447 50 D N -0.391 120.079 120.400 0.117 0.000 2.350 50 D HA -0.151 4.492 4.640 0.006 0.000 0.216 50 D C 0.926 177.286 176.300 0.100 0.000 0.968 50 D CA 1.101 55.152 54.000 0.084 0.000 0.894 50 D CB -0.037 40.791 40.800 0.047 0.000 0.909 50 D HN 0.280 nan 8.370 nan 0.000 0.520 51 K N -0.331 120.153 120.400 0.139 0.000 2.354 51 K HA 0.276 4.599 4.320 0.006 0.000 0.194 51 K C 0.506 177.176 176.600 0.116 0.000 1.038 51 K CA -0.113 56.250 56.287 0.127 0.000 1.052 51 K CB 1.020 33.614 32.500 0.157 0.000 0.861 51 K HN 0.131 nan 8.250 nan 0.000 0.535 52 I N 2.244 122.902 120.570 0.146 0.000 2.256 52 I HA 0.048 4.221 4.170 0.006 0.000 0.294 52 I C 1.262 177.452 176.117 0.123 0.000 1.127 52 I CA -0.133 61.238 61.300 0.118 0.000 1.247 52 I CB 0.720 38.790 38.000 0.116 0.000 1.460 52 I HN 0.036 nan 8.210 nan 0.000 0.511 53 K N 3.241 123.692 120.400 0.085 0.000 2.001 53 K HA -0.010 4.314 4.320 0.006 0.000 0.208 53 K C 0.251 176.897 176.600 0.076 0.000 1.048 53 K CA 1.153 57.486 56.287 0.075 0.000 0.932 53 K CB 0.318 32.852 32.500 0.056 0.000 0.715 53 K HN 0.503 nan 8.250 nan 0.000 0.437 54 T N 0.458 115.049 114.554 0.063 0.000 2.886 54 T HA 0.401 4.754 4.350 0.006 0.000 0.292 54 T C -1.309 173.414 174.700 0.039 0.000 1.012 54 T CA -0.814 61.322 62.100 0.059 0.000 0.982 54 T CB 2.343 71.243 68.868 0.053 0.000 1.018 54 T HN -0.184 nan 8.240 nan 0.000 0.451 55 V N 3.108 123.046 119.914 0.039 0.000 2.384 55 V HA 0.525 4.648 4.120 0.006 0.000 0.287 55 V C -0.211 175.899 176.094 0.026 0.000 1.020 55 V CA -0.741 61.559 62.300 -0.001 0.000 0.850 55 V CB 1.559 33.356 31.823 -0.044 0.000 0.987 55 V HN 0.724 nan 8.190 nan 0.000 0.436 56 V N 3.661 123.592 119.914 0.029 0.000 2.483 56 V HA 0.583 4.706 4.120 0.006 0.000 0.295 56 V C 0.210 176.337 176.094 0.054 0.000 1.035 56 V CA -0.249 62.077 62.300 0.043 0.000 0.896 56 V CB 1.944 33.791 31.823 0.040 0.000 0.986 56 V HN 0.881 nan 8.190 nan 0.000 0.447 57 S N 2.152 117.882 115.700 0.050 0.000 2.472 57 S HA 0.363 4.836 4.470 0.006 0.000 0.303 57 S C 0.990 175.628 174.600 0.065 0.000 1.099 57 S CA 0.033 58.268 58.200 0.058 0.000 1.077 57 S CB 1.749 64.972 63.200 0.039 0.000 1.031 57 S HN 0.988 nan 8.310 nan 0.000 0.487 58 S N 2.439 118.198 115.700 0.099 0.000 2.593 58 S HA 0.275 4.748 4.470 0.006 0.000 0.217 58 S C 0.417 175.051 174.600 0.057 0.000 0.966 58 S CA 0.234 58.487 58.200 0.088 0.000 0.914 58 S CB -0.576 62.730 63.200 0.177 0.000 0.776 58 S HN 1.156 nan 8.310 nan 0.000 0.523 59 S N -0.720 115.008 115.700 0.046 0.000 2.567 59 S HA 0.466 4.940 4.470 0.006 0.000 0.270 59 S C -0.047 174.571 174.600 0.029 0.000 1.152 59 S CA -0.762 57.459 58.200 0.035 0.000 0.835 59 S CB 1.018 64.238 63.200 0.033 0.000 1.115 59 S HN -0.071 nan 8.310 nan 0.000 0.459 60 E N 1.204 121.420 120.200 0.026 0.000 2.150 60 E HA -0.112 4.242 4.350 0.006 0.000 0.193 60 E C 1.274 177.887 176.600 0.022 0.000 0.985 60 E CA 1.664 58.079 56.400 0.024 0.000 0.814 60 E CB -0.393 29.320 29.700 0.022 0.000 0.752 60 E HN 0.867 nan 8.360 nan 0.000 0.466 61 D N 0.428 120.839 120.400 0.018 0.000 2.084 61 D HA -0.099 4.544 4.640 0.006 0.000 0.194 61 D C 1.906 178.213 176.300 0.012 0.000 0.990 61 D CA 1.672 55.680 54.000 0.013 0.000 0.826 61 D CB 0.069 40.874 40.800 0.008 0.000 0.971 61 D HN -0.091 nan 8.370 nan 0.000 0.453 62 S N -0.874 114.833 115.700 0.013 0.000 2.370 62 S HA -0.162 4.312 4.470 0.006 0.000 0.226 62 S C 2.042 176.653 174.600 0.020 0.000 1.033 62 S CA 1.559 59.764 58.200 0.009 0.000 1.011 62 S CB -0.627 62.578 63.200 0.009 0.000 0.852 62 S HN 0.389 nan 8.310 nan 0.000 0.457 63 T N 2.116 116.686 114.554 0.028 0.000 2.684 63 T HA -0.104 4.249 4.350 0.006 0.000 0.267 63 T C 1.908 176.634 174.700 0.044 0.000 1.036 63 T CA 1.186 63.309 62.100 0.038 0.000 1.148 63 T CB -0.212 68.679 68.868 0.037 0.000 0.863 63 T HN 0.355 nan 8.240 nan 0.000 0.436 64 R N 0.825 121.345 120.500 0.034 0.000 2.091 64 R HA -0.057 4.287 4.340 0.006 0.000 0.238 64 R C 2.578 178.901 176.300 0.038 0.000 1.136 64 R CA 1.395 57.514 56.100 0.032 0.000 0.959 64 R CB -0.135 30.178 30.300 0.021 0.000 0.856 64 R HN 0.387 nan 8.270 nan 0.000 0.437 65 K N 0.325 120.746 120.400 0.034 0.000 2.057 65 K HA -0.078 4.246 4.320 0.006 0.000 0.206 65 K C 2.118 178.766 176.600 0.081 0.000 1.050 65 K CA 1.011 57.321 56.287 0.038 0.000 0.935 65 K CB -0.076 32.433 32.500 0.015 0.000 0.715 65 K HN 0.098 nan 8.250 nan 0.000 0.439 66 L N 1.268 122.547 121.223 0.095 0.000 2.017 66 L HA -0.198 4.145 4.340 0.006 0.000 0.208 66 L C 2.306 179.322 176.870 0.244 0.000 1.073 66 L CA 1.425 56.377 54.840 0.185 0.000 0.745 66 L CB -0.306 41.811 42.059 0.097 0.000 0.894 66 L HN 0.104 nan 8.230 nan 0.000 0.432 67 K N -0.027 120.458 120.400 0.141 0.000 2.063 67 K HA -0.192 4.131 4.320 0.006 0.000 0.208 67 K C 2.172 178.812 176.600 0.067 0.000 1.048 67 K CA 1.489 57.837 56.287 0.101 0.000 0.928 67 K CB -0.333 32.206 32.500 0.064 0.000 0.713 67 K HN 0.310 nan 8.250 nan 0.000 0.442 68 A N 1.158 124.015 122.820 0.061 0.000 2.019 68 A HA -0.099 4.224 4.320 0.006 0.000 0.219 68 A C 1.834 179.434 177.584 0.027 0.000 1.164 68 A CA 1.143 53.201 52.037 0.035 0.000 0.644 68 A CB -0.399 18.619 19.000 0.030 0.000 0.805 68 A HN 0.197 nan 8.150 nan 0.000 0.449 69 L N -1.136 120.127 121.223 0.067 0.000 2.612 69 L HA 0.200 4.543 4.340 0.006 0.000 0.230 69 L C 1.551 178.316 176.870 -0.175 0.000 1.140 69 L CA 0.473 55.330 54.840 0.027 0.000 0.896 69 L CB -0.269 41.905 42.059 0.192 0.000 1.065 69 L HN 0.585 nan 8.230 nan 0.000 0.447 70 G N -0.335 108.387 108.800 -0.131 0.000 2.143 70 G HA2 -0.297 3.666 3.960 0.006 0.000 0.249 70 G HA3 -0.297 3.666 3.960 0.006 0.000 0.249 70 G C 0.019 174.749 174.900 -0.284 0.000 0.981 70 G CA -0.409 44.561 45.100 -0.217 0.000 0.665 70 G HN 0.184 nan 8.290 nan 0.000 0.528 71 F N 1.264 121.223 119.950 0.016 0.000 2.396 71 F HA 0.496 5.027 4.527 0.006 0.000 0.343 71 F C 0.506 176.316 175.800 0.016 0.000 1.104 71 F CA -1.008 57.004 58.000 0.019 0.000 1.161 71 F CB 1.022 40.036 39.000 0.024 0.000 1.146 71 F HN -0.130 nan 8.300 nan 0.000 0.522 72 D N 2.571 123.092 120.400 0.203 0.000 2.339 72 D HA 0.238 4.881 4.640 0.006 0.000 0.241 72 D C -0.564 175.809 176.300 0.122 0.000 1.183 72 D CA 0.097 54.170 54.000 0.121 0.000 0.859 72 D CB 1.132 41.976 40.800 0.073 0.000 1.067 72 D HN 0.080 nan 8.370 nan 0.000 0.484 73 V N 3.790 123.763 119.914 0.099 0.000 2.432 73 V HA 0.225 4.348 4.120 0.006 0.000 0.271 73 V C 0.396 176.532 176.094 0.070 0.000 1.046 73 V CA -0.548 61.800 62.300 0.079 0.000 0.945 73 V CB 1.460 33.325 31.823 0.070 0.000 0.992 73 V HN 0.211 nan 8.190 nan 0.000 0.471 74 V N 4.212 124.170 119.914 0.073 0.000 2.513 74 V HA 0.315 4.439 4.120 0.006 0.000 0.299 74 V C 0.265 176.426 176.094 0.110 0.000 1.035 74 V CA -0.805 61.551 62.300 0.092 0.000 0.889 74 V CB 1.867 33.744 31.823 0.089 0.000 0.988 74 V HN 0.902 nan 8.190 nan 0.000 0.440 75 D N 2.446 122.944 120.400 0.164 0.000 2.488 75 D HA -0.031 4.612 4.640 0.006 0.000 0.238 75 D C 1.040 177.393 176.300 0.089 0.000 1.138 75 D CA -0.344 53.733 54.000 0.128 0.000 0.873 75 D CB 1.362 42.258 40.800 0.161 0.000 1.183 75 D HN 0.475 nan 8.370 nan 0.000 0.458 76 L N 5.754 126.990 121.223 0.023 0.000 2.089 76 L HA -0.255 4.089 4.340 0.006 0.000 0.213 76 L C 1.794 178.644 176.870 -0.034 0.000 1.079 76 L CA 1.725 56.561 54.840 -0.007 0.000 0.758 76 L CB -0.714 41.322 42.059 -0.039 0.000 0.891 76 L HN 0.507 nan 8.230 nan 0.000 0.433 77 N N -1.481 117.158 118.700 -0.101 0.000 2.205 77 N HA -0.227 4.517 4.740 0.006 0.000 0.186 77 N C 1.668 177.061 175.510 -0.195 0.000 1.015 77 N CA 1.682 54.613 53.050 -0.199 0.000 0.862 77 N CB -0.245 38.042 38.487 -0.334 0.000 0.986 77 N HN 0.461 nan 8.380 nan 0.000 0.429 78 Y N 0.629 120.928 120.300 -0.002 0.000 2.397 78 Y HA 0.217 4.770 4.550 0.006 0.000 0.292 78 Y C 2.329 178.232 175.900 0.005 0.000 1.115 78 Y CA 0.197 58.299 58.100 0.003 0.000 1.208 78 Y CB -0.446 38.018 38.460 0.006 0.000 1.046 78 Y HN -0.014 nan 8.280 nan 0.000 0.552 79 A N -0.102 122.808 122.820 0.150 0.000 1.968 79 A HA 0.350 4.673 4.320 0.006 0.000 0.217 79 A C 1.861 179.478 177.584 0.056 0.000 1.169 79 A CA 1.340 53.431 52.037 0.090 0.000 0.638 79 A CB -1.120 17.921 19.000 0.068 0.000 0.812 79 A HN 0.530 nan 8.150 nan 0.000 0.446 80 G N -0.755 108.065 108.800 0.033 0.000 2.542 80 G HA2 -0.212 3.751 3.960 0.006 0.000 0.235 80 G HA3 -0.212 3.751 3.960 0.006 0.000 0.235 80 G C -0.284 174.618 174.900 0.004 0.000 1.286 80 G CA -0.017 45.091 45.100 0.014 0.000 0.904 80 G HN 0.518 nan 8.290 nan 0.000 0.577 81 E N 0.031 120.233 120.200 0.003 0.000 2.384 81 E HA 0.287 4.640 4.350 0.006 0.000 0.266 81 E C 0.477 177.082 176.600 0.010 0.000 1.012 81 E CA -0.061 56.339 56.400 -0.001 0.000 0.901 81 E CB 0.549 30.250 29.700 0.001 0.000 0.967 81 E HN 0.365 nan 8.360 nan 0.000 0.435 82 I N 3.905 124.479 120.570 0.005 0.000 2.496 82 I HA -0.079 4.094 4.170 0.006 0.000 0.285 82 I C 1.275 177.416 176.117 0.040 0.000 1.080 82 I CA -0.146 61.170 61.300 0.027 0.000 1.404 82 I CB 0.622 38.639 38.000 0.028 0.000 1.403 82 I HN 0.502 nan 8.210 nan 0.000 0.539 83 D N 4.583 125.010 120.400 0.044 0.000 2.091 83 D HA -0.007 4.637 4.640 0.006 0.000 0.199 83 D C 0.203 176.541 176.300 0.063 0.000 0.980 83 D CA 1.560 55.587 54.000 0.045 0.000 0.831 83 D CB 0.255 41.076 40.800 0.035 0.000 0.987 83 D HN 0.183 nan 8.370 nan 0.000 0.460 84 L N 0.126 121.392 121.223 0.072 0.000 2.439 84 L HA 0.309 4.652 4.340 0.006 0.000 0.270 84 L C -1.685 175.272 176.870 0.145 0.000 0.972 84 L CA -0.929 53.966 54.840 0.091 0.000 0.836 84 L CB 1.852 43.930 42.059 0.032 0.000 1.255 84 L HN -0.112 nan 8.230 nan 0.000 0.404 85 Y N 5.744 126.082 120.300 0.063 0.000 2.331 85 Y HA 0.731 5.284 4.550 0.005 0.000 0.338 85 Y C -0.758 175.244 175.900 0.170 0.000 0.976 85 Y CA -0.650 57.488 58.100 0.063 0.000 1.137 85 Y CB 1.110 39.565 38.460 -0.008 0.000 1.172 85 Y HN 0.558 nan 8.280 nan 0.000 0.478 86 I N 6.406 126.714 120.570 -0.435 0.000 2.389 86 I HA 0.368 4.541 4.170 0.006 0.000 0.288 86 I C -0.981 174.817 176.117 -0.532 0.000 0.999 86 I CA -0.513 60.598 61.300 -0.316 0.000 1.129 86 I CB 1.581 39.464 38.000 -0.195 0.000 1.288 86 I HN 0.593 nan 8.210 nan 0.000 0.444 87 D N 3.348 123.609 120.400 -0.231 0.000 2.599 87 D HA 0.546 5.189 4.640 0.006 0.000 0.252 87 D C -0.331 175.966 176.300 -0.005 0.000 1.232 87 D CA -0.176 53.729 54.000 -0.158 0.000 0.819 87 D CB 2.500 43.211 40.800 -0.148 0.000 1.401 87 D HN 0.564 nan 8.370 nan 0.000 0.429 88 G N -0.453 108.324 108.800 -0.037 0.000 2.525 88 G HA2 0.725 4.688 3.960 0.006 0.000 0.287 88 G HA3 0.725 4.688 3.960 0.006 0.000 0.287 88 G C -0.943 173.911 174.900 -0.076 0.000 1.350 88 G CA 0.108 45.175 45.100 -0.055 0.000 1.039 88 G HN 0.608 nan 8.290 nan 0.000 0.513 89 A N -1.746 120.997 122.820 -0.129 0.000 2.609 89 A HA 0.616 4.939 4.320 0.006 0.000 0.291 89 A C 0.117 177.543 177.584 -0.264 0.000 1.096 89 A CA -0.387 51.533 52.037 -0.195 0.000 0.684 89 A CB 1.142 20.038 19.000 -0.174 0.000 1.282 89 A HN 0.416 nan 8.150 nan 0.000 0.412 90 D N 0.167 120.334 120.400 -0.388 0.000 2.240 90 D HA 0.093 4.737 4.640 0.006 0.000 0.206 90 D C 0.037 176.039 176.300 -0.497 0.000 0.963 90 D CA 1.255 54.849 54.000 -0.676 0.000 0.863 90 D CB 0.613 40.602 40.800 -1.353 0.000 0.973 90 D HN 0.641 nan 8.370 nan 0.000 0.501 91 E N -0.849 119.171 120.200 -0.299 0.000 2.366 91 E HA 0.408 4.761 4.350 0.006 0.000 0.278 91 E C -1.629 174.908 176.600 -0.105 0.000 0.923 91 E CA -0.596 55.712 56.400 -0.154 0.000 0.761 91 E CB 3.266 32.922 29.700 -0.075 0.000 1.231 91 E HN -0.042 nan 8.360 nan 0.000 0.443 92 C N 3.254 122.510 119.300 -0.073 0.000 2.551 92 C HA 0.499 4.962 4.460 0.006 0.000 0.332 92 C C -0.440 174.528 174.990 -0.036 0.000 1.139 92 C CA -0.590 58.395 59.018 -0.056 0.000 1.328 92 C CB -0.159 27.532 27.740 -0.081 0.000 1.903 92 C HN 0.932 nan 8.230 nan 0.000 0.459 93 N N 3.399 122.092 118.700 -0.013 0.000 2.547 93 N HA 0.299 5.042 4.740 0.006 0.000 0.301 93 N C 0.426 175.898 175.510 -0.063 0.000 1.328 93 N CA -0.311 52.731 53.050 -0.014 0.000 0.932 93 N CB 0.151 38.660 38.487 0.037 0.000 1.104 93 N HN 0.599 nan 8.380 nan 0.000 0.548 94 N N -1.379 117.241 118.700 -0.133 0.000 2.398 94 N HA -0.014 4.730 4.740 0.006 0.000 0.188 94 N C -0.236 175.010 175.510 -0.439 0.000 1.122 94 N CA 0.421 53.298 53.050 -0.289 0.000 0.866 94 N CB -0.134 38.139 38.487 -0.356 0.000 0.970 94 N HN 0.505 nan 8.380 nan 0.000 0.462 95 H N 0.225 119.291 119.070 -0.005 0.000 2.512 95 H HA 0.244 4.800 4.556 0.000 0.000 0.276 95 H C 0.029 175.357 175.328 -0.000 0.000 1.126 95 H CA -0.097 55.951 56.048 -0.001 0.000 1.060 95 H CB 0.548 30.316 29.762 0.009 0.000 1.646 95 H HN 0.054 nan 8.280 nan 0.000 0.571 96 K N 0.962 121.385 120.400 0.038 0.000 3.088 96 K HA -0.193 4.131 4.320 0.006 0.000 0.273 96 K C -0.505 176.125 176.600 0.051 0.000 1.111 96 K CA 0.693 56.984 56.287 0.005 0.000 0.803 96 K CB -1.077 31.411 32.500 -0.020 0.000 1.226 96 K HN 0.537 nan 8.250 nan 0.000 0.485 97 E N 0.708 120.959 120.200 0.085 0.000 2.216 97 E HA 0.504 4.858 4.350 0.006 0.000 0.279 97 E C -0.095 176.558 176.600 0.089 0.000 0.997 97 E CA -0.567 55.904 56.400 0.117 0.000 0.817 97 E CB 1.169 30.945 29.700 0.126 0.000 1.096 97 E HN 0.129 nan 8.360 nan 0.000 0.393 98 L N 2.710 124.007 121.223 0.123 0.000 2.323 98 L HA 0.598 4.941 4.340 0.006 0.000 0.265 98 L C -0.344 176.557 176.870 0.053 0.000 1.012 98 L CA -1.044 53.819 54.840 0.039 0.000 0.820 98 L CB 1.411 43.447 42.059 -0.038 0.000 1.334 98 L HN 0.406 nan 8.230 nan 0.000 0.427 99 I N 1.606 122.160 120.570 -0.027 0.000 2.378 99 I HA 0.405 4.578 4.170 0.006 0.000 0.291 99 I C -0.402 175.625 176.117 -0.151 0.000 0.992 99 I CA -0.437 60.855 61.300 -0.013 0.000 1.154 99 I CB 1.624 39.642 38.000 0.031 0.000 1.315 99 I HN 0.570 nan 8.210 nan 0.000 0.448 100 K N 3.187 123.506 120.400 -0.135 0.000 2.444 100 K HA 0.699 5.023 4.320 0.006 0.000 0.252 100 K C 0.210 176.801 176.600 -0.015 0.000 0.993 100 K CA -0.626 55.527 56.287 -0.224 0.000 0.847 100 K CB 2.258 34.380 32.500 -0.630 0.000 1.340 100 K HN 0.779 nan 8.250 nan 0.000 0.446 101 G N 0.025 108.821 108.800 -0.007 0.000 2.175 101 G HA2 -0.191 3.772 3.960 0.006 0.000 0.182 101 G HA3 -0.191 3.772 3.960 0.006 0.000 0.182 101 G C 0.823 175.787 174.900 0.108 0.000 1.003 101 G CA 0.073 45.217 45.100 0.074 0.000 0.666 101 G HN 0.795 nan 8.290 nan 0.000 0.506 102 G N 0.729 109.607 108.800 0.130 0.000 2.469 102 G HA2 0.151 4.114 3.960 0.006 0.000 0.220 102 G HA3 0.151 4.114 3.960 0.006 0.000 0.220 102 G C 1.550 176.528 174.900 0.130 0.000 1.136 102 G CA 1.598 46.845 45.100 0.244 0.000 0.759 102 G HN 1.542 nan 8.290 nan 0.000 0.562 103 G N -1.143 107.698 108.800 0.068 0.000 3.233 103 G HA2 0.444 4.408 3.960 0.006 0.000 0.227 103 G HA3 0.444 4.408 3.960 0.006 0.000 0.227 103 G C 1.042 175.968 174.900 0.043 0.000 1.175 103 G CA 0.899 46.026 45.100 0.046 0.000 0.781 103 G HN 1.370 nan 8.290 nan 0.000 0.542 104 A N -1.579 121.273 122.820 0.053 0.000 3.201 104 A HA -0.049 4.274 4.320 0.006 0.000 0.260 104 A C 1.670 179.285 177.584 0.052 0.000 1.222 104 A CA 1.398 53.464 52.037 0.049 0.000 1.124 104 A CB -1.615 17.406 19.000 0.036 0.000 1.155 104 A HN 1.584 nan 8.150 nan 0.000 0.924 105 A N -0.199 122.654 122.820 0.055 0.000 2.423 105 A HA 0.541 4.864 4.320 0.006 0.000 0.246 105 A C 1.581 179.215 177.584 0.084 0.000 1.278 105 A CA 0.706 52.778 52.037 0.058 0.000 0.903 105 A CB -0.804 18.227 19.000 0.051 0.000 0.997 105 A HN 1.734 nan 8.150 nan 0.000 0.510 106 L N -2.589 118.698 121.223 0.107 0.000 2.081 106 L HA -0.120 4.224 4.340 0.006 0.000 0.212 106 L C 2.016 178.986 176.870 0.167 0.000 1.080 106 L CA 2.291 57.244 54.840 0.189 0.000 0.754 106 L CB -1.630 40.556 42.059 0.213 0.000 0.893 106 L HN 0.123 nan 8.230 nan 0.000 0.433 107 T N 0.177 114.778 114.554 0.079 0.000 2.643 107 T HA -0.108 4.245 4.350 0.006 0.000 0.264 107 T C 2.043 176.738 174.700 -0.008 0.000 1.045 107 T CA 1.925 64.037 62.100 0.020 0.000 1.155 107 T CB -0.221 68.653 68.868 0.010 0.000 0.863 107 T HN 0.383 nan 8.240 nan 0.000 0.420 108 R N 0.916 121.418 120.500 0.003 0.000 2.120 108 R HA -0.048 4.295 4.340 0.006 0.000 0.234 108 R C 2.519 178.791 176.300 -0.045 0.000 1.123 108 R CA 1.178 57.264 56.100 -0.023 0.000 0.975 108 R CB -0.213 30.086 30.300 -0.001 0.000 0.866 108 R HN 0.570 nan 8.270 nan 0.000 0.446 109 E N 0.754 120.974 120.200 0.033 0.000 2.058 109 E HA -0.224 4.129 4.350 0.006 0.000 0.194 109 E C 1.941 178.516 176.600 -0.041 0.000 0.997 109 E CA 1.223 57.662 56.400 0.065 0.000 0.801 109 E CB -0.012 29.814 29.700 0.209 0.000 0.746 109 E HN 0.204 nan 8.360 nan 0.000 0.450 110 K N 0.660 121.076 120.400 0.027 0.000 2.097 110 K HA -0.111 4.212 4.320 0.006 0.000 0.205 110 K C 2.069 178.490 176.600 -0.299 0.000 1.050 110 K CA 0.804 56.926 56.287 -0.275 0.000 0.938 110 K CB 0.006 32.209 32.500 -0.494 0.000 0.718 110 K HN 0.057 nan 8.250 nan 0.000 0.442 111 I N 0.393 120.829 120.570 -0.223 0.000 2.179 111 I HA -0.376 3.797 4.170 0.006 0.000 0.242 111 I C 2.382 178.333 176.117 -0.276 0.000 1.088 111 I CA 0.918 62.094 61.300 -0.207 0.000 1.357 111 I CB -0.325 37.590 38.000 -0.142 0.000 1.051 111 I HN 0.295 nan 8.210 nan 0.000 0.409 112 C N 0.088 119.156 119.300 -0.387 0.000 2.413 112 C HA -0.135 4.328 4.460 0.006 0.000 0.276 112 C C 2.920 177.469 174.990 -0.736 0.000 1.248 112 C CA 0.665 59.319 59.018 -0.607 0.000 1.742 112 C CB -0.733 26.441 27.740 -0.945 0.000 2.017 112 C HN 0.361 nan 8.230 nan 0.000 0.481 113 V N 1.344 120.787 119.914 -0.785 0.000 2.295 113 V HA -0.231 3.893 4.120 0.006 0.000 0.246 113 V C 2.717 178.653 176.094 -0.263 0.000 1.049 113 V CA 2.229 64.206 62.300 -0.538 0.000 1.024 113 V CB -1.327 30.219 31.823 -0.462 0.000 0.648 113 V HN 0.608 nan 8.190 nan 0.000 0.447 114 A N 0.109 122.781 122.820 -0.247 0.000 1.892 114 A HA -0.142 4.182 4.320 0.006 0.000 0.218 114 A C 2.153 179.665 177.584 -0.120 0.000 1.188 114 A CA 2.166 54.106 52.037 -0.161 0.000 0.631 114 A CB -0.698 18.203 19.000 -0.164 0.000 0.822 114 A HN 0.662 nan 8.150 nan 0.000 0.447 115 A N -1.309 121.425 122.820 -0.143 0.000 2.302 115 A HA 0.617 4.940 4.320 0.006 0.000 0.219 115 A C 0.893 178.434 177.584 -0.072 0.000 1.243 115 A CA 0.619 52.596 52.037 -0.098 0.000 0.856 115 A CB -0.804 18.136 19.000 -0.100 0.000 0.893 115 A HN 0.988 nan 8.150 nan 0.000 0.491 116 A N -0.252 122.526 122.820 -0.069 0.000 2.304 116 A HA 0.588 4.911 4.320 0.006 0.000 0.323 116 A C 0.806 178.413 177.584 0.040 0.000 1.195 116 A CA -0.571 51.465 52.037 -0.002 0.000 0.826 116 A CB 0.666 19.680 19.000 0.023 0.000 1.184 116 A HN 0.330 nan 8.150 nan 0.000 0.496 117 K N 0.719 121.149 120.400 0.050 0.000 2.097 117 K HA -0.058 4.266 4.320 0.006 0.000 0.205 117 K C 0.644 177.292 176.600 0.081 0.000 1.050 117 K CA 1.318 57.637 56.287 0.053 0.000 0.938 117 K CB 0.080 32.605 32.500 0.042 0.000 0.718 117 K HN 0.594 nan 8.250 nan 0.000 0.442 118 K N 0.344 120.812 120.400 0.113 0.000 2.507 118 K HA 0.161 4.484 4.320 0.006 0.000 0.251 118 K C -1.866 174.890 176.600 0.259 0.000 0.943 118 K CA -0.626 55.747 56.287 0.143 0.000 0.794 118 K CB 1.148 33.701 32.500 0.089 0.000 1.188 118 K HN -0.190 nan 8.250 nan 0.000 0.428 119 F N 6.888 126.892 119.950 0.091 0.000 2.375 119 F HA 0.462 4.992 4.527 0.006 0.000 0.361 119 F C -0.981 174.857 175.800 0.064 0.000 1.117 119 F CA -1.424 56.658 58.000 0.136 0.000 1.037 119 F CB 0.416 39.529 39.000 0.188 0.000 1.192 119 F HN 0.345 nan 8.300 nan 0.000 0.452 120 I N 6.608 127.232 120.570 0.091 0.000 2.315 120 I HA 0.185 4.358 4.170 0.006 0.000 0.291 120 I C -0.360 175.571 176.117 -0.310 0.000 1.006 120 I CA -0.612 60.581 61.300 -0.178 0.000 1.265 120 I CB 1.127 39.078 38.000 -0.081 0.000 1.387 120 I HN 0.574 nan 8.210 nan 0.000 0.475 121 C N 8.775 127.762 119.300 -0.523 0.000 2.307 121 C HA 0.597 5.060 4.460 0.006 0.000 0.340 121 C C 0.213 175.078 174.990 -0.207 0.000 1.275 121 C CA -0.609 58.173 59.018 -0.393 0.000 1.811 121 C CB -0.702 26.729 27.740 -0.516 0.000 2.372 121 C HN 0.685 nan 8.230 nan 0.000 0.531 122 I N 6.972 127.464 120.570 -0.130 0.000 2.362 122 I HA 0.747 4.920 4.170 0.006 0.000 0.289 122 I C -0.370 175.693 176.117 -0.090 0.000 0.994 122 I CA -0.458 60.780 61.300 -0.103 0.000 1.158 122 I CB 0.993 38.945 38.000 -0.081 0.000 1.315 122 I HN 0.698 nan 8.210 nan 0.000 0.451 123 I N 2.459 122.975 120.570 -0.090 0.000 2.969 123 I HA 0.596 4.769 4.170 0.006 0.000 0.307 123 I C -0.998 175.074 176.117 -0.074 0.000 1.149 123 I CA -0.786 60.464 61.300 -0.083 0.000 1.008 123 I CB 2.354 40.298 38.000 -0.095 0.000 1.232 123 I HN 0.679 nan 8.210 nan 0.000 0.435 124 D N 2.820 123.181 120.400 -0.066 0.000 2.340 124 D HA 0.076 4.719 4.640 0.006 0.000 0.251 124 D C 0.565 176.831 176.300 -0.057 0.000 1.080 124 D CA -0.342 53.622 54.000 -0.061 0.000 0.971 124 D CB 1.700 42.468 40.800 -0.054 0.000 1.137 124 D HN 0.886 nan 8.370 nan 0.000 0.475 125 E N -0.139 120.031 120.200 -0.050 0.000 2.209 125 E HA -0.251 4.102 4.350 0.006 0.000 0.196 125 E C 1.684 178.261 176.600 -0.038 0.000 0.993 125 E CA 1.467 57.841 56.400 -0.044 0.000 0.819 125 E CB -0.312 29.366 29.700 -0.037 0.000 0.745 125 E HN 0.458 nan 8.360 nan 0.000 0.477 126 S N 0.571 116.251 115.700 -0.033 0.000 2.474 126 S HA -0.028 4.445 4.470 0.006 0.000 0.235 126 S C 1.622 176.203 174.600 -0.032 0.000 0.997 126 S CA 0.403 58.590 58.200 -0.022 0.000 0.949 126 S CB 0.065 63.258 63.200 -0.012 0.000 0.766 126 S HN 0.089 nan 8.310 nan 0.000 0.517 127 K N 0.905 121.271 120.400 -0.055 0.000 2.361 127 K HA 0.266 4.589 4.320 0.006 0.000 0.196 127 K C 0.491 177.049 176.600 -0.070 0.000 1.039 127 K CA 0.304 56.542 56.287 -0.082 0.000 1.001 127 K CB -0.196 32.236 32.500 -0.112 0.000 0.795 127 K HN 0.353 nan 8.250 nan 0.000 0.495 128 K N 1.973 122.340 120.400 -0.055 0.000 2.297 128 K HA 0.143 4.466 4.320 0.006 0.000 0.286 128 K C -0.391 176.190 176.600 -0.033 0.000 1.053 128 K CA -0.332 55.925 56.287 -0.049 0.000 0.940 128 K CB 0.557 33.027 32.500 -0.050 0.000 1.019 128 K HN -0.074 nan 8.250 nan 0.000 0.475 129 V N 1.106 121.003 119.914 -0.028 0.000 3.141 129 V HA 0.514 4.638 4.120 0.006 0.000 0.312 129 V C 0.525 176.610 176.094 -0.015 0.000 1.157 129 V CA -0.831 61.462 62.300 -0.012 0.000 1.041 129 V CB 1.880 33.706 31.823 0.005 0.000 1.071 129 V HN 0.805 nan 8.190 nan 0.000 0.441 130 N N 0.281 118.978 118.700 -0.005 0.000 2.278 130 N HA 0.092 4.835 4.740 0.006 0.000 0.181 130 N C 0.414 175.932 175.510 0.014 0.000 1.023 130 N CA 1.329 54.376 53.050 -0.005 0.000 0.862 130 N CB 0.311 38.798 38.487 -0.001 0.000 1.003 130 N HN 0.917 nan 8.380 nan 0.000 0.431 131 T N 0.774 115.343 114.554 0.025 0.000 2.861 131 T HA 0.411 4.764 4.350 0.006 0.000 0.287 131 T C -0.474 174.251 174.700 0.041 0.000 1.003 131 T CA -0.682 61.441 62.100 0.039 0.000 0.977 131 T CB 1.709 70.600 68.868 0.039 0.000 0.996 131 T HN 0.021 nan 8.240 nan 0.000 0.448 132 L N 1.998 123.250 121.223 0.049 0.000 2.467 132 L HA 0.507 4.850 4.340 0.006 0.000 0.270 132 L C 1.534 178.438 176.870 0.058 0.000 1.205 132 L CA 0.433 55.305 54.840 0.054 0.000 0.828 132 L CB 0.206 42.301 42.059 0.060 0.000 1.101 132 L HN 1.064 nan 8.230 nan 0.000 0.479 133 G N 0.791 109.633 108.800 0.069 0.000 3.006 133 G HA2 -0.234 3.730 3.960 0.006 0.000 0.195 133 G HA3 -0.234 3.730 3.960 0.006 0.000 0.195 133 G C 0.897 175.833 174.900 0.060 0.000 1.034 133 G CA 0.012 45.148 45.100 0.060 0.000 0.807 133 G HN 0.543 nan 8.290 nan 0.000 0.469 134 N N 0.115 118.862 118.700 0.078 0.000 2.043 134 N HA 0.017 4.760 4.740 0.006 0.000 0.193 134 N C 0.739 176.296 175.510 0.079 0.000 1.037 134 N CA 0.701 53.801 53.050 0.082 0.000 0.851 134 N CB -0.311 38.229 38.487 0.089 0.000 1.027 134 N HN 0.424 nan 8.380 nan 0.000 0.422 135 F N 3.403 123.334 119.950 -0.032 0.000 2.504 135 F HA 0.178 4.708 4.527 0.006 0.000 0.369 135 F C -1.847 173.865 175.800 -0.147 0.000 1.082 135 F CA -2.123 55.835 58.000 -0.071 0.000 1.216 135 F CB 0.487 39.456 39.000 -0.052 0.000 1.108 135 F HN 0.058 nan 8.300 nan 0.000 0.554 136 P HA -0.030 nan 4.420 nan 0.000 0.268 136 P C -0.792 176.349 177.300 -0.264 0.000 1.205 136 P CA -0.251 62.451 63.100 -0.664 0.000 0.771 136 P CB 1.034 31.891 31.700 -1.406 0.000 0.858 137 L N 6.290 127.432 121.223 -0.136 0.000 2.325 137 L HA 0.354 4.697 4.340 0.006 0.000 0.284 137 L C -2.437 174.434 176.870 0.002 0.000 1.089 137 L CA -2.118 52.726 54.840 0.008 0.000 0.836 137 L CB -0.051 42.022 42.059 0.023 0.000 1.184 137 L HN 0.197 nan 8.230 nan 0.000 0.444 138 P HA 0.307 nan 4.420 nan 0.000 0.276 138 P C -0.999 176.343 177.300 0.071 0.000 1.230 138 P CA 0.220 63.358 63.100 0.062 0.000 0.776 138 P CB 0.641 32.404 31.700 0.105 0.000 0.888 139 I N 1.757 122.362 120.570 0.057 0.000 2.468 139 I HA 0.259 4.432 4.170 0.006 0.000 0.285 139 I C 0.381 176.535 176.117 0.062 0.000 1.039 139 I CA -0.787 60.548 61.300 0.058 0.000 1.074 139 I CB 1.982 40.010 38.000 0.047 0.000 1.228 139 I HN 0.275 nan 8.210 nan 0.000 0.436 140 E N 6.560 126.796 120.200 0.061 0.000 2.259 140 E HA 0.469 4.823 4.350 0.006 0.000 0.281 140 E C -1.055 175.578 176.600 0.056 0.000 1.037 140 E CA -0.525 55.911 56.400 0.059 0.000 0.854 140 E CB 1.308 31.040 29.700 0.052 0.000 1.051 140 E HN 0.471 nan 8.360 nan 0.000 0.409 141 V N 2.365 122.318 119.914 0.065 0.000 2.876 141 V HA 0.453 4.576 4.120 0.006 0.000 0.312 141 V C -0.181 175.948 176.094 0.058 0.000 1.085 141 V CA -1.190 61.148 62.300 0.063 0.000 0.945 141 V CB 1.549 33.416 31.823 0.073 0.000 1.017 141 V HN 0.551 nan 8.190 nan 0.000 0.428 142 I N 4.265 124.864 120.570 0.048 0.000 2.668 142 I HA 0.153 4.327 4.170 0.006 0.000 0.285 142 I C -1.176 174.964 176.117 0.037 0.000 1.168 142 I CA -1.432 59.890 61.300 0.037 0.000 1.424 142 I CB 0.890 38.906 38.000 0.026 0.000 1.377 142 I HN 0.577 nan 8.210 nan 0.000 0.560 143 P HA -0.215 nan 4.420 nan 0.000 0.216 143 P C 1.896 179.197 177.300 0.002 0.000 1.150 143 P CA 1.516 64.628 63.100 0.020 0.000 0.843 143 P CB 0.024 31.736 31.700 0.019 0.000 0.787 144 M N -2.050 117.552 119.600 0.004 0.000 2.374 144 M HA 0.031 4.514 4.480 0.006 0.000 0.264 144 M C 1.594 177.902 176.300 0.014 0.000 1.067 144 M CA 2.126 57.425 55.300 -0.002 0.000 1.103 144 M CB -0.519 32.076 32.600 -0.009 0.000 1.402 144 M HN -0.182 nan 8.290 nan 0.000 0.444 145 A N 0.625 123.468 122.820 0.038 0.000 2.275 145 A HA 0.134 4.457 4.320 0.006 0.000 0.212 145 A C 2.097 179.754 177.584 0.121 0.000 1.201 145 A CA 0.134 52.231 52.037 0.099 0.000 0.843 145 A CB -0.670 18.401 19.000 0.117 0.000 0.873 145 A HN 0.666 nan 8.150 nan 0.000 0.492 146 R N 0.406 120.938 120.500 0.053 0.000 2.115 146 R HA -0.171 4.173 4.340 0.006 0.000 0.239 146 R C 1.949 178.264 176.300 0.025 0.000 1.133 146 R CA 2.428 58.542 56.100 0.024 0.000 0.935 146 R CB -0.409 29.857 30.300 -0.056 0.000 0.853 146 R HN 0.406 nan 8.270 nan 0.000 0.433 147 S N -0.327 115.384 115.700 0.018 0.000 2.382 147 S HA -0.174 4.299 4.470 0.006 0.000 0.228 147 S C 1.503 176.132 174.600 0.048 0.000 1.027 147 S CA 1.248 59.459 58.200 0.019 0.000 0.991 147 S CB -0.515 62.692 63.200 0.013 0.000 0.823 147 S HN 0.506 nan 8.310 nan 0.000 0.469 148 Y N 2.256 122.548 120.300 -0.012 0.000 2.145 148 Y HA -0.115 4.438 4.550 0.006 0.000 0.286 148 Y C 1.850 177.751 175.900 0.002 0.000 1.145 148 Y CA 1.258 59.355 58.100 -0.005 0.000 1.148 148 Y CB -0.512 37.944 38.460 -0.006 0.000 0.981 148 Y HN 0.165 nan 8.280 nan 0.000 0.507 149 I N 0.456 120.939 120.570 -0.146 0.000 2.226 149 I HA -0.306 3.868 4.170 0.006 0.000 0.245 149 I C 2.732 178.748 176.117 -0.167 0.000 1.100 149 I CA 1.193 62.369 61.300 -0.207 0.000 1.374 149 I CB -0.840 37.158 38.000 -0.003 0.000 1.057 149 I HN 0.363 nan 8.210 nan 0.000 0.413 150 A N 1.884 124.655 122.820 -0.081 0.000 1.917 150 A HA -0.278 4.046 4.320 0.006 0.000 0.219 150 A C 2.297 179.832 177.584 -0.080 0.000 1.182 150 A CA 2.444 54.452 52.037 -0.048 0.000 0.633 150 A CB -0.680 18.315 19.000 -0.007 0.000 0.819 150 A HN 0.558 nan 8.150 nan 0.000 0.448 151 R N -1.099 119.328 120.500 -0.123 0.000 2.148 151 R HA -0.025 4.318 4.340 0.006 0.000 0.223 151 R C 1.760 177.963 176.300 -0.162 0.000 1.088 151 R CA 1.426 57.456 56.100 -0.117 0.000 0.985 151 R CB -0.372 29.876 30.300 -0.087 0.000 0.880 151 R HN 0.399 nan 8.270 nan 0.000 0.451 152 Q N 0.815 120.450 119.800 -0.276 0.000 2.123 152 Q HA 0.061 4.404 4.340 0.006 0.000 0.199 152 Q C 2.197 178.121 176.000 -0.128 0.000 0.966 152 Q CA 1.258 56.916 55.803 -0.242 0.000 0.845 152 Q CB -0.104 28.412 28.738 -0.371 0.000 0.907 152 Q HN 0.455 nan 8.270 nan 0.000 0.439 153 I N -0.014 120.493 120.570 -0.105 0.000 2.315 153 I HA -0.206 3.967 4.170 0.006 0.000 0.248 153 I C 2.203 178.303 176.117 -0.030 0.000 1.117 153 I CA 0.526 61.797 61.300 -0.049 0.000 1.404 153 I CB -0.233 37.752 38.000 -0.026 0.000 1.071 153 I HN -0.060 nan 8.210 nan 0.000 0.419 154 V N 1.046 120.940 119.914 -0.034 0.000 2.392 154 V HA -0.315 3.808 4.120 0.006 0.000 0.249 154 V C 2.341 178.424 176.094 -0.019 0.000 1.059 154 V CA 1.907 64.196 62.300 -0.019 0.000 1.051 154 V CB -0.687 31.123 31.823 -0.021 0.000 0.658 154 V HN 0.416 nan 8.190 nan 0.000 0.455 155 K N -0.383 119.997 120.400 -0.033 0.000 2.288 155 K HA 0.020 4.344 4.320 0.006 0.000 0.201 155 K C 1.835 178.425 176.600 -0.017 0.000 1.048 155 K CA 0.892 57.164 56.287 -0.025 0.000 0.956 155 K CB -0.127 32.352 32.500 -0.034 0.000 0.746 155 K HN 0.392 nan 8.250 nan 0.000 0.461 156 L N -0.351 120.862 121.223 -0.018 0.000 2.554 156 L HA 0.056 4.399 4.340 0.006 0.000 0.226 156 L C 1.055 177.926 176.870 0.001 0.000 1.137 156 L CA 0.491 55.326 54.840 -0.008 0.000 0.863 156 L CB -0.057 41.996 42.059 -0.009 0.000 0.985 156 L HN 0.459 nan 8.230 nan 0.000 0.451 157 G N -0.173 108.628 108.800 0.002 0.000 2.141 157 G HA2 -0.190 3.773 3.960 0.006 0.000 0.231 157 G HA3 -0.190 3.773 3.960 0.006 0.000 0.231 157 G C 0.415 175.327 174.900 0.019 0.000 0.984 157 G CA -0.198 44.908 45.100 0.009 0.000 0.660 157 G HN 0.498 nan 8.290 nan 0.000 0.525 158 G N -1.006 107.805 108.800 0.019 0.000 2.488 158 G HA2 0.591 4.554 3.960 0.006 0.000 0.318 158 G HA3 0.591 4.554 3.960 0.006 0.000 0.318 158 G C -0.236 174.692 174.900 0.046 0.000 1.188 158 G CA -0.502 44.620 45.100 0.036 0.000 0.944 158 G HN 0.342 nan 8.290 nan 0.000 0.495 159 Q N 1.216 121.065 119.800 0.083 0.000 2.462 159 Q HA 0.270 4.613 4.340 0.006 0.000 0.247 159 Q C -2.408 173.677 176.000 0.141 0.000 1.044 159 Q CA -1.687 54.172 55.803 0.093 0.000 0.803 159 Q CB 2.540 31.331 28.738 0.088 0.000 1.190 159 Q HN 0.351 nan 8.270 nan 0.000 0.507 160 P HA 0.119 nan 4.420 nan 0.000 0.287 160 P C -0.786 176.591 177.300 0.128 0.000 1.281 160 P CA -0.231 62.931 63.100 0.103 0.000 0.781 160 P CB 1.307 33.042 31.700 0.058 0.000 0.903 161 V N 5.520 125.537 119.914 0.172 0.000 2.376 161 V HA 0.130 4.253 4.120 0.006 0.000 0.287 161 V C -0.216 175.976 176.094 0.163 0.000 1.015 161 V CA -0.938 61.463 62.300 0.168 0.000 0.834 161 V CB 0.925 32.876 31.823 0.212 0.000 1.001 161 V HN 0.459 nan 8.190 nan 0.000 0.428 162 Y N 5.441 125.770 120.300 0.048 0.000 2.729 162 Y HA 0.127 4.680 4.550 0.005 0.000 0.331 162 Y C 0.829 176.752 175.900 0.038 0.000 1.208 162 Y CA -0.066 58.056 58.100 0.037 0.000 1.521 162 Y CB 0.264 38.740 38.460 0.027 0.000 1.233 162 Y HN 0.638 nan 8.280 nan 0.000 0.539 163 R N 6.369 126.574 120.500 -0.492 0.000 2.325 163 R HA 0.061 4.404 4.340 0.006 0.000 0.323 163 R C -0.387 175.435 176.300 -0.796 0.000 1.177 163 R CA -0.403 55.421 56.100 -0.459 0.000 1.018 163 R CB -0.081 30.091 30.300 -0.213 0.000 1.070 163 R HN 0.711 nan 8.270 nan 0.000 0.495 164 E N 3.178 122.985 120.200 -0.654 0.000 2.502 164 E HA -0.131 4.222 4.350 0.006 0.000 0.261 164 E C 0.381 176.841 176.600 -0.234 0.000 0.974 164 E CA 0.580 56.707 56.400 -0.455 0.000 0.936 164 E CB 0.623 30.230 29.700 -0.154 0.000 0.926 164 E HN 0.572 nan 8.360 nan 0.000 0.459 165 Q N -0.865 118.867 119.800 -0.114 0.000 2.324 165 Q HA -0.158 4.185 4.340 0.006 0.000 0.200 165 Q C -0.225 175.757 176.000 -0.031 0.000 0.645 165 Q CA 1.326 57.111 55.803 -0.030 0.000 1.377 165 Q CB -2.087 26.637 28.738 -0.022 0.000 1.486 165 Q HN 0.521 nan 8.270 nan 0.000 0.796 166 T N 1.391 115.901 114.554 -0.073 0.000 2.771 166 T HA 0.679 5.032 4.350 0.006 0.000 0.291 166 T C 0.555 175.264 174.700 0.015 0.000 0.954 166 T CA -0.156 61.924 62.100 -0.033 0.000 1.045 166 T CB 0.640 69.476 68.868 -0.054 0.000 0.917 166 T HN 0.111 nan 8.240 nan 0.000 0.484 167 I N 3.241 123.828 120.570 0.029 0.000 2.466 167 I HA 0.284 4.457 4.170 0.006 0.000 0.289 167 I C 1.011 177.149 176.117 0.035 0.000 1.026 167 I CA -0.921 60.406 61.300 0.045 0.000 1.078 167 I CB 2.192 40.219 38.000 0.046 0.000 1.249 167 I HN 0.645 nan 8.210 nan 0.000 0.429 168 T N -0.105 114.473 114.554 0.040 0.000 2.766 168 T HA 0.084 4.437 4.350 0.006 0.000 0.295 168 T C 0.807 175.525 174.700 0.030 0.000 1.024 168 T CA -0.433 61.688 62.100 0.035 0.000 1.018 168 T CB 0.786 69.677 68.868 0.039 0.000 1.002 168 T HN 0.481 nan 8.240 nan 0.000 0.532 169 D N 0.530 120.946 120.400 0.027 0.000 2.265 169 D HA -0.091 4.553 4.640 0.006 0.000 0.208 169 D C 1.463 177.776 176.300 0.021 0.000 0.977 169 D CA 0.967 54.981 54.000 0.023 0.000 0.871 169 D CB -0.158 40.656 40.800 0.023 0.000 0.925 169 D HN 0.547 nan 8.370 nan 0.000 0.485 170 N N -0.421 118.292 118.700 0.022 0.000 2.336 170 N HA 0.082 4.825 4.740 0.006 0.000 0.189 170 N C 1.264 176.787 175.510 0.021 0.000 1.113 170 N CA 0.733 53.794 53.050 0.018 0.000 0.858 170 N CB 1.209 39.705 38.487 0.016 0.000 0.970 170 N HN 0.171 nan 8.380 nan 0.000 0.471 171 G N 0.948 109.764 108.800 0.027 0.000 2.136 171 G HA2 -0.232 3.731 3.960 0.006 0.000 0.242 171 G HA3 -0.232 3.731 3.960 0.006 0.000 0.242 171 G C -0.024 174.898 174.900 0.037 0.000 0.989 171 G CA -0.217 44.901 45.100 0.030 0.000 0.682 171 G HN 0.286 nan 8.290 nan 0.000 0.522 172 N N -0.836 117.890 118.700 0.042 0.000 2.563 172 N HA 0.741 5.485 4.740 0.006 0.000 0.288 172 N C 0.540 176.096 175.510 0.076 0.000 1.246 172 N CA 0.218 53.300 53.050 0.053 0.000 0.946 172 N CB 1.900 40.415 38.487 0.047 0.000 1.213 172 N HN 0.729 nan 8.380 nan 0.000 0.578 173 V N -2.151 117.823 119.914 0.101 0.000 3.177 173 V HA 0.655 4.778 4.120 0.006 0.000 0.319 173 V C -0.315 175.858 176.094 0.131 0.000 1.125 173 V CA -0.780 61.611 62.300 0.153 0.000 1.029 173 V CB 1.759 33.752 31.823 0.284 0.000 1.119 173 V HN 0.359 nan 8.190 nan 0.000 0.452 174 I N 1.918 122.566 120.570 0.130 0.000 2.509 174 I HA 0.504 4.678 4.170 0.006 0.000 0.293 174 I C -0.648 175.540 176.117 0.119 0.000 1.020 174 I CA -0.448 60.906 61.300 0.090 0.000 1.088 174 I CB 1.775 39.798 38.000 0.038 0.000 1.267 174 I HN 0.555 nan 8.210 nan 0.000 0.430 175 L N 4.964 126.250 121.223 0.105 0.000 2.296 175 L HA 0.430 4.774 4.340 0.006 0.000 0.286 175 L C -0.407 176.491 176.870 0.046 0.000 1.023 175 L CA -0.632 54.269 54.840 0.103 0.000 0.812 175 L CB 1.569 43.689 42.059 0.100 0.000 1.223 175 L HN 0.431 nan 8.230 nan 0.000 0.421 176 D N 3.135 123.551 120.400 0.027 0.000 2.280 176 D HA 0.272 4.915 4.640 0.006 0.000 0.236 176 D C -0.536 175.719 176.300 -0.074 0.000 1.082 176 D CA -0.193 53.763 54.000 -0.073 0.000 0.834 176 D CB 2.729 43.437 40.800 -0.153 0.000 1.100 176 D HN 0.063 nan 8.370 nan 0.000 0.486 177 V N 3.965 123.805 119.914 -0.123 0.000 2.333 177 V HA 0.205 4.329 4.120 0.006 0.000 0.274 177 V C -0.238 175.773 176.094 -0.138 0.000 1.028 177 V CA -0.658 61.612 62.300 -0.049 0.000 0.851 177 V CB -0.255 31.566 31.823 -0.004 0.000 1.000 177 V HN 0.368 nan 8.190 nan 0.000 0.456 178 Y N 2.278 122.564 120.300 -0.022 0.000 2.392 178 Y HA 0.323 4.877 4.550 0.006 0.000 0.323 178 Y C 1.519 177.413 175.900 -0.010 0.000 1.291 178 Y CA -0.000 58.084 58.100 -0.027 0.000 1.345 178 Y CB 0.496 38.932 38.460 -0.038 0.000 1.320 178 Y HN 0.733 nan 8.280 nan 0.000 0.518 179 N N -0.146 118.656 118.700 0.170 0.000 2.850 179 N HA -0.223 4.520 4.740 0.006 0.000 0.249 179 N C -1.426 174.121 175.510 0.062 0.000 1.060 179 N CA -0.027 53.083 53.050 0.100 0.000 0.825 179 N CB -0.753 37.785 38.487 0.085 0.000 1.132 179 N HN 0.465 nan 8.380 nan 0.000 0.564 180 L N 1.321 122.575 121.223 0.052 0.000 2.312 180 L HA 0.285 4.628 4.340 0.006 0.000 0.281 180 L C 0.682 177.575 176.870 0.039 0.000 1.070 180 L CA -0.152 54.711 54.840 0.038 0.000 0.805 180 L CB 1.292 43.370 42.059 0.031 0.000 1.174 180 L HN 0.014 nan 8.230 nan 0.000 0.434 181 K N 4.308 124.729 120.400 0.035 0.000 2.357 181 K HA 0.403 4.727 4.320 0.006 0.000 0.251 181 K C -0.407 176.214 176.600 0.034 0.000 1.069 181 K CA -0.311 55.997 56.287 0.035 0.000 0.994 181 K CB 0.343 32.862 32.500 0.031 0.000 1.411 181 K HN 0.500 nan 8.250 nan 0.000 0.450 182 I N 4.060 124.654 120.570 0.039 0.000 2.268 182 I HA -0.011 4.163 4.170 0.006 0.000 0.298 182 I C 0.458 176.600 176.117 0.042 0.000 1.185 182 I CA -0.189 61.136 61.300 0.040 0.000 1.548 182 I CB 0.198 38.226 38.000 0.047 0.000 1.492 182 I HN 0.541 nan 8.210 nan 0.000 0.711 183 D N 2.416 122.837 120.400 0.036 0.000 2.269 183 D HA -0.088 4.555 4.640 0.006 0.000 0.208 183 D C 0.719 177.036 176.300 0.028 0.000 0.963 183 D CA 1.266 55.288 54.000 0.035 0.000 0.864 183 D CB 0.146 40.963 40.800 0.028 0.000 0.936 183 D HN 0.355 nan 8.370 nan 0.000 0.505 184 N N -0.147 118.566 118.700 0.023 0.000 2.790 184 N HA 0.151 4.894 4.740 0.006 0.000 0.256 184 N C -2.174 173.348 175.510 0.019 0.000 1.409 184 N CA -1.748 51.309 53.050 0.012 0.000 0.799 184 N CB 1.620 40.110 38.487 0.004 0.000 1.170 184 N HN -0.245 nan 8.380 nan 0.000 0.507 185 P HA -0.089 nan 4.420 nan 0.000 0.215 185 P C 1.603 178.921 177.300 0.031 0.000 1.157 185 P CA 0.948 64.073 63.100 0.042 0.000 0.868 185 P CB 0.511 32.247 31.700 0.061 0.000 0.788 186 L N -0.465 120.768 121.223 0.017 0.000 2.043 186 L HA -0.237 4.107 4.340 0.006 0.000 0.212 186 L C 2.627 179.499 176.870 0.004 0.000 1.075 186 L CA 1.790 56.634 54.840 0.007 0.000 0.752 186 L CB -0.836 41.219 42.059 -0.006 0.000 0.891 186 L HN -0.019 nan 8.230 nan 0.000 0.432 187 K N 0.147 120.549 120.400 0.003 0.000 2.025 187 K HA -0.210 4.113 4.320 0.006 0.000 0.207 187 K C 2.174 178.778 176.600 0.007 0.000 1.049 187 K CA 1.321 57.610 56.287 0.002 0.000 0.933 187 K CB -0.081 32.419 32.500 0.002 0.000 0.714 187 K HN 0.074 nan 8.250 nan 0.000 0.438 188 L N 1.860 123.090 121.223 0.013 0.000 2.093 188 L HA -0.108 4.236 4.340 0.006 0.000 0.208 188 L C 2.195 179.074 176.870 0.016 0.000 1.085 188 L CA 1.716 56.566 54.840 0.016 0.000 0.755 188 L CB -0.411 41.662 42.059 0.023 0.000 0.904 188 L HN 0.268 nan 8.230 nan 0.000 0.435 189 E N -1.249 118.961 120.200 0.018 0.000 2.058 189 E HA -0.231 4.122 4.350 0.006 0.000 0.194 189 E C 1.852 178.450 176.600 -0.003 0.000 0.997 189 E CA 1.898 58.305 56.400 0.011 0.000 0.801 189 E CB -0.061 29.645 29.700 0.010 0.000 0.746 189 E HN 0.542 nan 8.360 nan 0.000 0.450 190 T N 0.786 115.338 114.554 -0.004 0.000 2.684 190 T HA -0.176 4.177 4.350 0.006 0.000 0.267 190 T C 1.612 176.310 174.700 -0.002 0.000 1.036 190 T CA 1.600 63.696 62.100 -0.007 0.000 1.148 190 T CB -0.277 68.587 68.868 -0.007 0.000 0.863 190 T HN 0.279 nan 8.240 nan 0.000 0.436 191 E N 0.671 120.872 120.200 0.002 0.000 2.038 191 E HA -0.080 4.273 4.350 0.006 0.000 0.195 191 E C 2.251 178.854 176.600 0.005 0.000 1.000 191 E CA 0.976 57.378 56.400 0.004 0.000 0.803 191 E CB -0.322 29.380 29.700 0.004 0.000 0.750 191 E HN 0.402 nan 8.360 nan 0.000 0.448 192 L N 1.168 122.394 121.223 0.006 0.000 2.131 192 L HA -0.193 4.151 4.340 0.006 0.000 0.210 192 L C 1.966 178.841 176.870 0.009 0.000 1.092 192 L CA 0.639 55.483 54.840 0.008 0.000 0.759 192 L CB -0.442 41.624 42.059 0.012 0.000 0.903 192 L HN 0.134 nan 8.230 nan 0.000 0.435 193 N N -0.385 118.315 118.700 0.001 0.000 2.364 193 N HA -0.155 4.588 4.740 0.006 0.000 0.183 193 N C 1.771 177.284 175.510 0.005 0.000 1.022 193 N CA 0.827 53.874 53.050 -0.004 0.000 0.883 193 N CB -0.075 38.401 38.487 -0.018 0.000 0.965 193 N HN 0.381 nan 8.380 nan 0.000 0.438 194 Q N 0.037 119.844 119.800 0.012 0.000 2.432 194 Q HA 0.153 4.497 4.340 0.006 0.000 0.205 194 Q C 0.325 176.350 176.000 0.042 0.000 0.945 194 Q CA 0.109 55.924 55.803 0.020 0.000 0.924 194 Q CB 0.507 29.255 28.738 0.017 0.000 1.016 194 Q HN 0.429 nan 8.270 nan 0.000 0.503 195 I N 2.420 123.019 120.570 0.048 0.000 2.452 195 I HA 0.014 4.187 4.170 0.006 0.000 0.287 195 I C 0.158 176.346 176.117 0.118 0.000 1.079 195 I CA -0.110 61.244 61.300 0.089 0.000 1.387 195 I CB 0.844 38.874 38.000 0.051 0.000 1.404 195 I HN -0.192 nan 8.210 nan 0.000 0.522 196 T N 5.550 120.206 114.554 0.169 0.000 2.867 196 T HA 0.263 4.616 4.350 0.006 0.000 0.297 196 T C 1.136 175.919 174.700 0.139 0.000 0.989 196 T CA 0.762 62.928 62.100 0.110 0.000 1.159 196 T CB 0.873 69.761 68.868 0.034 0.000 0.928 196 T HN 1.083 nan 8.240 nan 0.000 0.538 197 G N 2.321 111.167 108.800 0.076 0.000 2.238 197 G HA2 -0.227 3.736 3.960 0.006 0.000 0.217 197 G HA3 -0.227 3.736 3.960 0.006 0.000 0.217 197 G C 0.173 175.112 174.900 0.066 0.000 0.996 197 G CA -0.350 44.795 45.100 0.075 0.000 0.632 197 G HN 0.760 nan 8.290 nan 0.000 0.503 198 V N 2.117 122.069 119.914 0.064 0.000 2.508 198 V HA 0.327 4.450 4.120 0.006 0.000 0.281 198 V C 1.812 177.921 176.094 0.026 0.000 1.041 198 V CA 0.404 62.730 62.300 0.045 0.000 1.016 198 V CB 1.391 33.236 31.823 0.037 0.000 0.984 198 V HN 0.197 nan 8.190 nan 0.000 0.478 199 V N 3.946 123.874 119.914 0.023 0.000 2.278 199 V HA 0.049 4.172 4.120 0.006 0.000 0.238 199 V C 1.009 177.100 176.094 -0.006 0.000 1.039 199 V CA 1.760 64.065 62.300 0.009 0.000 1.017 199 V CB -0.087 31.745 31.823 0.014 0.000 0.657 199 V HN 0.987 nan 8.190 nan 0.000 0.462 200 T N -0.313 114.242 114.554 0.002 0.000 2.896 200 T HA 0.579 4.932 4.350 0.006 0.000 0.297 200 T C -0.877 173.833 174.700 0.016 0.000 1.108 200 T CA -0.791 61.300 62.100 -0.015 0.000 1.004 200 T CB 2.112 70.956 68.868 -0.041 0.000 1.159 200 T HN 0.495 nan 8.240 nan 0.000 0.499 201 N N -0.558 118.149 118.700 0.012 0.000 2.443 201 N HA 0.550 5.293 4.740 0.006 0.000 0.293 201 N C 1.070 176.645 175.510 0.107 0.000 1.159 201 N CA -0.847 52.233 53.050 0.051 0.000 0.904 201 N CB 1.157 39.667 38.487 0.038 0.000 1.214 201 N HN 0.859 nan 8.380 nan 0.000 0.513 202 G N 0.081 108.978 108.800 0.162 0.000 3.124 202 G HA2 0.115 4.078 3.960 0.006 0.000 0.212 202 G HA3 0.115 4.078 3.960 0.006 0.000 0.212 202 G C 0.069 175.182 174.900 0.355 0.000 1.181 202 G CA -0.200 45.069 45.100 0.281 0.000 0.803 202 G HN 0.592 nan 8.290 nan 0.000 0.529 203 I N 0.880 121.611 120.570 0.269 0.000 2.352 203 I HA 0.258 4.431 4.170 0.006 0.000 0.290 203 I C -0.546 175.790 176.117 0.365 0.000 1.036 203 I CA -0.375 61.086 61.300 0.268 0.000 1.336 203 I CB 0.879 38.959 38.000 0.133 0.000 1.407 203 I HN -0.044 nan 8.210 nan 0.000 0.497 204 F N 5.943 125.929 119.950 0.059 0.000 2.291 204 F HA 0.448 4.978 4.527 0.004 0.000 0.368 204 F C 0.826 176.676 175.800 0.084 0.000 1.085 204 F CA -0.283 57.765 58.000 0.079 0.000 1.165 204 F CB 1.087 40.170 39.000 0.139 0.000 1.429 204 F HN 0.619 nan 8.300 nan 0.000 0.503 205 A N 2.373 125.295 122.820 0.170 0.000 1.937 205 A HA 0.213 4.536 4.320 0.006 0.000 0.198 205 A C 1.577 179.203 177.584 0.070 0.000 1.635 205 A CA 0.039 52.148 52.037 0.119 0.000 1.111 205 A CB -0.149 18.904 19.000 0.088 0.000 1.165 205 A HN 0.639 nan 8.150 nan 0.000 0.460 206 L N -0.106 121.135 121.223 0.030 0.000 2.046 206 L HA -0.017 4.327 4.340 0.006 0.000 0.208 206 L C 1.287 178.167 176.870 0.016 0.000 1.077 206 L CA 1.410 56.253 54.840 0.005 0.000 0.747 206 L CB -0.021 42.023 42.059 -0.025 0.000 0.896 206 L HN 0.267 nan 8.230 nan 0.000 0.432 207 K N 0.917 121.330 120.400 0.021 0.000 2.478 207 K HA 0.274 4.598 4.320 0.006 0.000 0.236 207 K C -2.426 174.279 176.600 0.175 0.000 1.021 207 K CA -1.939 54.388 56.287 0.067 0.000 1.010 207 K CB 1.171 33.683 32.500 0.021 0.000 1.331 207 K HN -0.163 nan 8.250 nan 0.000 0.470 208 P HA 0.189 nan 4.420 nan 0.000 0.282 208 P C -0.771 176.689 177.300 0.267 0.000 1.287 208 P CA -0.627 62.610 63.100 0.229 0.000 0.792 208 P CB 0.778 32.559 31.700 0.136 0.000 1.163 209 A N 0.669 123.562 122.820 0.122 0.000 2.462 209 A HA 0.074 4.397 4.320 0.006 0.000 0.243 209 A C 1.108 178.634 177.584 -0.096 0.000 1.076 209 A CA 0.006 51.911 52.037 -0.221 0.000 0.773 209 A CB -0.564 18.080 19.000 -0.593 0.000 1.010 209 A HN 0.507 nan 8.150 nan 0.000 0.493 210 D N 0.525 120.876 120.400 -0.081 0.000 2.162 210 D HA 0.016 4.659 4.640 0.006 0.000 0.203 210 D C 0.029 176.285 176.300 -0.074 0.000 0.967 210 D CA 1.556 55.541 54.000 -0.025 0.000 0.840 210 D CB 0.194 41.013 40.800 0.031 0.000 0.972 210 D HN 0.528 nan 8.370 nan 0.000 0.482 211 T N 0.519 114.984 114.554 -0.148 0.000 2.971 211 T HA 0.399 4.752 4.350 0.006 0.000 0.304 211 T C -0.569 174.003 174.700 -0.212 0.000 1.038 211 T CA -0.575 61.442 62.100 -0.139 0.000 1.007 211 T CB 3.055 71.863 68.868 -0.101 0.000 1.055 211 T HN -0.331 nan 8.240 nan 0.000 0.451 212 V N 4.384 124.198 119.914 -0.167 0.000 2.409 212 V HA 0.499 4.622 4.120 0.006 0.000 0.291 212 V C -0.257 175.761 176.094 -0.126 0.000 1.020 212 V CA -0.771 61.425 62.300 -0.173 0.000 0.848 212 V CB 1.317 33.049 31.823 -0.153 0.000 0.990 212 V HN 0.797 nan 8.190 nan 0.000 0.430 213 I N 5.896 126.391 120.570 -0.124 0.000 2.307 213 I HA 0.441 4.614 4.170 0.006 0.000 0.289 213 I C -0.081 175.982 176.117 -0.090 0.000 1.021 213 I CA -0.012 61.231 61.300 -0.095 0.000 1.224 213 I CB 1.131 39.078 38.000 -0.088 0.000 1.376 213 I HN 0.570 nan 8.210 nan 0.000 0.470 214 M N 6.683 126.236 119.600 -0.079 0.000 2.114 214 M HA 0.618 5.102 4.480 0.006 0.000 0.332 214 M C -0.663 175.598 176.300 -0.065 0.000 1.014 214 M CA -0.447 54.809 55.300 -0.074 0.000 0.956 214 M CB 1.333 33.891 32.600 -0.070 0.000 1.551 214 M HN 0.634 nan 8.290 nan 0.000 0.427 215 A N 3.651 126.431 122.820 -0.067 0.000 2.328 215 A HA 0.679 5.003 4.320 0.006 0.000 0.284 215 A C -0.073 177.476 177.584 -0.058 0.000 1.160 215 A CA -0.341 51.657 52.037 -0.065 0.000 0.818 215 A CB 0.286 19.239 19.000 -0.077 0.000 1.087 215 A HN 0.820 nan 8.150 nan 0.000 0.504 216 T N -0.246 114.278 114.554 -0.050 0.000 2.908 216 T HA 0.473 4.826 4.350 0.006 0.000 0.290 216 T C 0.578 175.255 174.700 -0.040 0.000 1.034 216 T CA -0.818 61.256 62.100 -0.043 0.000 1.010 216 T CB 1.593 70.438 68.868 -0.038 0.000 1.068 216 T HN 0.552 nan 8.240 nan 0.000 0.481 217 K N 0.377 120.757 120.400 -0.034 0.000 2.103 217 K HA -0.045 4.278 4.320 0.006 0.000 0.204 217 K C 1.113 177.697 176.600 -0.027 0.000 1.052 217 K CA 1.292 57.561 56.287 -0.030 0.000 0.945 217 K CB 0.020 32.505 32.500 -0.025 0.000 0.722 217 K HN 0.592 nan 8.250 nan 0.000 0.443 218 D N -0.226 120.159 120.400 -0.025 0.000 2.333 218 D HA -0.013 4.630 4.640 0.006 0.000 0.208 218 D C 0.816 177.103 176.300 -0.022 0.000 0.984 218 D CA 0.856 54.843 54.000 -0.022 0.000 0.873 218 D CB 0.603 41.391 40.800 -0.019 0.000 0.935 218 D HN 0.161 nan 8.370 nan 0.000 0.521 219 S N -0.508 115.176 115.700 -0.026 0.000 3.101 219 S HA 0.145 4.619 4.470 0.006 0.000 0.252 219 S C 0.591 175.173 174.600 -0.029 0.000 0.920 219 S CA -0.664 57.521 58.200 -0.026 0.000 1.158 219 S CB 0.797 63.983 63.200 -0.025 0.000 1.125 219 S HN -0.095 nan 8.310 nan 0.000 0.608 220 N N 1.652 120.333 118.700 -0.032 0.000 1.188 220 N HA -0.196 4.548 4.740 0.006 0.000 0.128 220 N C -0.189 175.297 175.510 -0.041 0.000 0.759 220 N CA 1.456 54.484 53.050 -0.037 0.000 0.905 220 N CB -1.275 37.192 38.487 -0.033 0.000 1.156 220 N HN 0.438 nan 8.380 nan 0.000 0.553 221 I N 2.001 122.547 120.570 -0.040 0.000 2.471 221 I HA 0.140 4.314 4.170 0.006 0.000 0.286 221 I C 0.293 176.386 176.117 -0.041 0.000 1.079 221 I CA 0.032 61.306 61.300 -0.043 0.000 1.398 221 I CB 0.045 38.020 38.000 -0.041 0.000 1.403 221 I HN 0.167 nan 8.210 nan 0.000 0.530 222 V N 7.689 127.575 119.914 -0.046 0.000 2.448 222 V HA 0.358 4.481 4.120 0.006 0.000 0.295 222 V C 0.063 176.126 176.094 -0.052 0.000 1.025 222 V CA -0.734 61.539 62.300 -0.045 0.000 0.859 222 V CB 2.190 33.986 31.823 -0.046 0.000 0.988 222 V HN 0.409 nan 8.190 nan 0.000 0.431 223 V N 6.832 126.717 119.914 -0.048 0.000 2.394 223 V HA 0.510 4.633 4.120 0.006 0.000 0.282 223 V C 0.061 176.123 176.094 -0.054 0.000 1.031 223 V CA -0.310 61.959 62.300 -0.053 0.000 0.881 223 V CB 1.311 33.107 31.823 -0.045 0.000 0.982 223 V HN 0.641 nan 8.190 nan 0.000 0.451 224 L N 0.000 121.184 121.223 -0.064 0.000 2.949 224 L HA 0.000 4.343 4.340 0.006 0.000 0.249 224 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 224 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502