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 2jek_1_A DATA FIRST_RESID 6 DATA SEQUENCE DPFDLKRFVY AQAPVYRSVV EELRAGRKRG HWMWFVFPQL RGLGSSPLAV DATA SEQUENCE RYGISSLEEA QAYLQHDLLG PRLHECTGLV NQVQGRSIEE IFGPPDDLKL DATA SEQUENCE CSSMTLFARA TDANQDFVAL LAKYYGGGED RRTVALLAVT 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.320 176.300 0.033 0.000 2.045 6 D CA 0.000 54.043 54.000 0.072 0.000 0.868 6 D CB 0.000 40.849 40.800 0.081 0.000 0.688 7 P HA -0.027 nan 4.420 nan 0.000 0.220 7 P C 1.089 178.227 177.300 -0.270 0.000 1.148 7 P CA 0.598 63.569 63.100 -0.215 0.000 0.803 7 P CB -0.018 31.448 31.700 -0.389 0.000 0.782 8 F N -0.479 119.517 119.950 0.076 0.000 2.765 8 F HA 0.150 4.677 4.527 -0.001 0.000 0.302 8 F C 0.697 176.557 175.800 0.101 0.000 1.111 8 F CA -0.165 57.894 58.000 0.098 0.000 1.359 8 F CB -0.793 38.291 39.000 0.140 0.000 1.097 8 F HN -0.093 nan 8.300 nan 0.000 0.577 9 D N 0.607 121.123 120.400 0.193 0.000 2.723 9 D HA -0.222 4.418 4.640 -0.001 0.000 0.236 9 D C 0.958 177.345 176.300 0.144 0.000 1.138 9 D CA 0.359 54.430 54.000 0.119 0.000 0.676 9 D CB -1.156 39.680 40.800 0.061 0.000 1.069 9 D HN 0.336 nan 8.370 nan 0.000 0.430 10 L N -0.122 121.228 121.223 0.212 0.000 2.275 10 L HA -0.166 4.174 4.340 -0.001 0.000 0.215 10 L C 2.638 179.522 176.870 0.024 0.000 1.119 10 L CA 1.493 56.472 54.840 0.233 0.000 0.790 10 L CB -0.546 41.595 42.059 0.138 0.000 0.919 10 L HN 0.342 nan 8.230 nan 0.000 0.443 11 K N 1.381 121.732 120.400 -0.082 0.000 2.211 11 K HA -0.233 4.087 4.320 -0.001 0.000 0.204 11 K C 2.108 178.458 176.600 -0.417 0.000 1.047 11 K CA 1.591 57.657 56.287 -0.369 0.000 0.935 11 K CB -0.441 31.859 32.500 -0.333 0.000 0.728 11 K HN 0.413 nan 8.250 nan 0.000 0.452 12 R N 0.352 120.756 120.500 -0.160 0.000 2.105 12 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 12 R C 1.571 177.823 176.300 -0.080 0.000 1.135 12 R CA 1.628 57.664 56.100 -0.106 0.000 0.967 12 R CB -0.704 29.469 30.300 -0.212 0.000 0.861 12 R HN 0.206 nan 8.270 nan 0.000 0.442 13 F N 1.229 121.205 119.950 0.043 0.000 2.163 13 F HA -0.016 4.510 4.527 -0.001 0.000 0.297 13 F C 2.523 178.225 175.800 -0.163 0.000 1.094 13 F CA 0.799 58.812 58.000 0.023 0.000 1.290 13 F CB -0.476 38.575 39.000 0.086 0.000 1.017 13 F HN -0.218 nan 8.300 nan 0.000 0.483 14 V N -0.748 119.079 119.914 -0.146 0.000 2.287 14 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 14 V C 2.090 178.106 176.094 -0.130 0.000 1.053 14 V CA 1.840 63.989 62.300 -0.251 0.000 1.027 14 V CB -0.850 30.727 31.823 -0.409 0.000 0.646 14 V HN 0.274 nan 8.190 nan 0.000 0.447 15 Y N 0.483 120.755 120.300 -0.045 0.000 2.314 15 Y HA 0.095 4.644 4.550 -0.001 0.000 0.293 15 Y C 2.479 178.298 175.900 -0.135 0.000 1.129 15 Y CA 0.381 58.443 58.100 -0.063 0.000 1.201 15 Y CB -1.338 37.097 38.460 -0.042 0.000 0.999 15 Y HN 0.183 nan 8.280 nan 0.000 0.541 16 A N 0.025 122.770 122.820 -0.125 0.000 1.930 16 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 16 A C 2.126 179.402 177.584 -0.513 0.000 1.175 16 A CA 1.568 53.248 52.037 -0.596 0.000 0.627 16 A CB -0.618 17.584 19.000 -1.331 0.000 0.815 16 A HN 0.502 nan 8.150 nan 0.000 0.443 17 Q N -0.666 119.034 119.800 -0.168 0.000 2.167 17 Q HA -0.030 4.310 4.340 -0.001 0.000 0.202 17 Q C 2.404 178.468 176.000 0.107 0.000 0.970 17 Q CA 0.957 56.821 55.803 0.101 0.000 0.855 17 Q CB -0.377 28.394 28.738 0.056 0.000 0.911 17 Q HN 0.687 nan 8.270 nan 0.000 0.438 18 A N 2.018 124.872 122.820 0.056 0.000 1.873 18 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 18 A C -0.311 177.332 177.584 0.098 0.000 1.193 18 A CA 1.499 53.586 52.037 0.082 0.000 0.629 18 A CB -1.656 17.400 19.000 0.094 0.000 0.826 18 A HN 0.287 nan 8.150 nan 0.000 0.447 19 P HA -0.022 nan 4.420 nan 0.000 0.226 19 P C 0.995 178.367 177.300 0.121 0.000 1.153 19 P CA 1.541 64.698 63.100 0.097 0.000 0.777 19 P CB 0.003 31.759 31.700 0.093 0.000 0.794 20 V N -6.819 113.188 119.914 0.155 0.000 3.502 20 V HA 0.198 4.318 4.120 -0.001 0.000 0.288 20 V C 1.886 178.001 176.094 0.036 0.000 1.461 20 V CA -0.174 62.211 62.300 0.141 0.000 1.029 20 V CB -1.202 30.780 31.823 0.265 0.000 0.843 20 V HN -0.121 nan 8.190 nan 0.000 0.438 21 Y N 2.522 122.793 120.300 -0.048 0.000 2.224 21 Y HA -0.098 4.451 4.550 -0.000 0.000 0.289 21 Y C 2.677 178.493 175.900 -0.140 0.000 1.146 21 Y CA 2.441 60.463 58.100 -0.129 0.000 1.182 21 Y CB -0.098 38.311 38.460 -0.085 0.000 0.983 21 Y HN 0.342 nan 8.280 nan 0.000 0.524 22 R N 0.575 121.011 120.500 -0.107 0.000 2.096 22 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 22 R C 2.489 178.664 176.300 -0.208 0.000 1.127 22 R CA 1.884 57.888 56.100 -0.160 0.000 0.968 22 R CB -0.922 29.353 30.300 -0.043 0.000 0.861 22 R HN 0.452 nan 8.270 nan 0.000 0.440 23 S N -0.935 114.674 115.700 -0.151 0.000 2.383 23 S HA -0.080 4.390 4.470 -0.001 0.000 0.227 23 S C 2.037 176.511 174.600 -0.209 0.000 1.026 23 S CA 1.150 59.286 58.200 -0.108 0.000 0.981 23 S CB -0.641 62.560 63.200 0.002 0.000 0.818 23 S HN 0.095 nan 8.310 nan 0.000 0.472 24 V N 1.886 121.508 119.914 -0.486 0.000 2.255 24 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 24 V C 2.710 178.463 176.094 -0.569 0.000 1.051 24 V CA 1.870 63.664 62.300 -0.842 0.000 1.018 24 V CB -0.936 30.110 31.823 -1.294 0.000 0.641 24 V HN 0.470 nan 8.190 nan 0.000 0.445 25 V N -0.105 119.430 119.914 -0.632 0.000 2.332 25 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 25 V C 2.609 178.572 176.094 -0.218 0.000 1.055 25 V CA 2.014 64.057 62.300 -0.428 0.000 1.038 25 V CB -0.658 30.894 31.823 -0.451 0.000 0.651 25 V HN 0.591 nan 8.190 nan 0.000 0.450 26 E N -0.089 120.003 120.200 -0.181 0.000 2.072 26 E HA -0.223 4.127 4.350 -0.001 0.000 0.191 26 E C 2.185 178.747 176.600 -0.062 0.000 0.985 26 E CA 1.224 57.567 56.400 -0.095 0.000 0.801 26 E CB -0.191 29.467 29.700 -0.071 0.000 0.750 26 E HN 0.709 nan 8.360 nan 0.000 0.452 27 E N 0.650 120.821 120.200 -0.047 0.000 2.077 27 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 27 E C 2.311 178.904 176.600 -0.012 0.000 0.989 27 E CA 0.673 57.078 56.400 0.007 0.000 0.800 27 E CB -0.049 29.733 29.700 0.136 0.000 0.746 27 E HN 0.175 nan 8.360 nan 0.000 0.452 28 L N 0.303 121.516 121.223 -0.017 0.000 2.109 28 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 28 L C 2.511 179.378 176.870 -0.005 0.000 1.086 28 L CA 0.839 55.682 54.840 0.005 0.000 0.760 28 L CB -0.325 41.768 42.059 0.055 0.000 0.910 28 L HN 0.038 nan 8.230 nan 0.000 0.437 29 R N 0.269 120.753 120.500 -0.026 0.000 2.105 29 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 29 R C 2.191 178.483 176.300 -0.014 0.000 1.135 29 R CA 1.494 57.584 56.100 -0.017 0.000 0.967 29 R CB -0.388 29.893 30.300 -0.031 0.000 0.861 29 R HN 0.344 nan 8.270 nan 0.000 0.442 30 A N -0.352 122.454 122.820 -0.024 0.000 2.208 30 A HA 0.207 4.527 4.320 -0.001 0.000 0.209 30 A C 1.364 178.929 177.584 -0.032 0.000 1.161 30 A CA 0.762 52.784 52.037 -0.025 0.000 0.782 30 A CB 0.072 19.055 19.000 -0.028 0.000 0.816 30 A HN 0.456 nan 8.150 nan 0.000 0.477 31 G N -1.136 107.640 108.800 -0.040 0.000 2.137 31 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.237 31 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.237 31 G C 0.123 174.950 174.900 -0.122 0.000 1.002 31 G CA 0.436 45.500 45.100 -0.060 0.000 0.702 31 G HN 0.878 nan 8.290 nan 0.000 0.515 32 R N -0.320 120.094 120.500 -0.143 0.000 2.523 32 R HA 0.444 4.784 4.340 -0.001 0.000 0.278 32 R C -0.160 176.021 176.300 -0.199 0.000 1.150 32 R CA -0.787 55.193 56.100 -0.200 0.000 0.987 32 R CB 0.816 31.035 30.300 -0.134 0.000 1.232 32 R HN 0.212 nan 8.270 nan 0.000 0.424 33 K N 3.647 123.838 120.400 -0.349 0.000 2.368 33 K HA 0.141 4.460 4.320 -0.001 0.000 0.282 33 K C -0.008 176.438 176.600 -0.256 0.000 1.035 33 K CA 0.183 56.295 56.287 -0.291 0.000 0.973 33 K CB 0.743 32.891 32.500 -0.586 0.000 0.957 33 K HN 0.678 nan 8.250 nan 0.000 0.474 34 R N 2.469 122.861 120.500 -0.180 0.000 2.383 34 R HA 0.147 4.487 4.340 -0.001 0.000 0.205 34 R C 0.818 176.928 176.300 -0.317 0.000 0.875 34 R CA -0.008 55.977 56.100 -0.192 0.000 1.039 34 R CB 0.697 30.943 30.300 -0.090 0.000 1.267 34 R HN 0.714 nan 8.270 nan 0.000 0.635 35 G N 0.428 109.044 108.800 -0.307 0.000 2.547 35 G HA2 0.147 4.107 3.960 -0.001 0.000 0.291 35 G HA3 0.147 4.107 3.960 -0.001 0.000 0.291 35 G C -0.688 173.744 174.900 -0.780 0.000 1.211 35 G CA -0.466 44.401 45.100 -0.388 0.000 0.950 35 G HN 0.201 nan 8.290 nan 0.000 0.504 36 H N 0.720 119.699 119.070 -0.152 0.000 2.702 36 H HA 0.176 4.732 4.556 -0.000 0.000 0.252 36 H C -0.141 175.229 175.328 0.070 0.000 1.493 36 H CA -0.651 55.342 56.048 -0.092 0.000 1.273 36 H CB -0.288 29.616 29.762 0.236 0.000 1.537 36 H HN 0.812 nan 8.280 nan 0.000 0.547 37 W N 1.589 122.735 121.300 -0.257 0.000 1.497 37 W HA 0.081 4.740 4.660 -0.001 0.000 0.221 37 W C 0.421 176.391 176.519 -0.915 0.000 0.795 37 W CA -0.457 56.509 57.345 -0.632 0.000 1.057 37 W CB -0.564 28.715 29.460 -0.302 0.000 0.935 37 W HN 0.180 nan 8.180 nan 0.000 0.468 38 M N 1.578 120.685 119.600 -0.822 0.000 2.108 38 M HA -0.112 4.368 4.480 -0.001 0.000 0.261 38 M C 2.068 178.193 176.300 -0.292 0.000 1.066 38 M CA 2.560 57.575 55.300 -0.474 0.000 1.107 38 M CB -0.735 31.463 32.600 -0.669 0.000 1.356 38 M HN 0.198 nan 8.290 nan 0.000 0.406 39 W N -0.083 121.154 121.300 -0.106 0.000 2.350 39 W HA -0.188 4.472 4.660 -0.000 0.000 0.289 39 W C 1.599 178.235 176.519 0.195 0.000 1.215 39 W CA 0.910 58.307 57.345 0.087 0.000 1.236 39 W CB -1.241 28.357 29.460 0.229 0.000 1.130 39 W HN 0.427 nan 8.180 nan 0.000 0.541 40 F N -3.010 117.183 119.950 0.405 0.000 2.688 40 F HA 0.462 4.989 4.527 -0.001 0.000 0.310 40 F C 1.175 177.131 175.800 0.261 0.000 1.098 40 F CA -0.448 57.764 58.000 0.352 0.000 1.228 40 F CB -1.293 37.636 39.000 -0.118 0.000 1.042 40 F HN -0.337 nan 8.300 nan 0.000 0.557 41 V N -0.799 119.177 119.914 0.104 0.000 2.908 41 V HA 0.179 4.298 4.120 -0.001 0.000 0.240 41 V C -0.307 175.583 176.094 -0.340 0.000 1.117 41 V CA 0.663 62.912 62.300 -0.084 0.000 1.133 41 V CB 0.010 31.741 31.823 -0.153 0.000 0.857 41 V HN 0.113 nan 8.190 nan 0.000 0.478 42 F N 1.660 121.641 119.950 0.051 0.000 2.449 42 F HA 0.514 5.040 4.527 -0.001 0.000 0.344 42 F C -2.619 173.163 175.800 -0.031 0.000 1.180 42 F CA -2.995 54.977 58.000 -0.047 0.000 1.209 42 F CB 0.476 39.437 39.000 -0.065 0.000 1.440 42 F HN 0.078 nan 8.300 nan 0.000 0.526 43 P HA 0.150 nan 4.420 nan 0.000 0.272 43 P C -0.851 176.516 177.300 0.112 0.000 1.223 43 P CA -0.242 62.928 63.100 0.118 0.000 0.784 43 P CB 0.741 32.359 31.700 -0.136 0.000 0.923 44 Q N 1.246 121.103 119.800 0.096 0.000 2.496 44 Q HA 0.531 4.871 4.340 -0.001 0.000 0.286 44 Q C -0.914 175.080 176.000 -0.009 0.000 1.103 44 Q CA -1.123 54.678 55.803 -0.002 0.000 0.813 44 Q CB 0.776 29.521 28.738 0.012 0.000 1.444 44 Q HN 0.178 nan 8.270 nan 0.000 0.443 45 L N 1.723 122.903 121.223 -0.071 0.000 2.490 45 L HA 0.165 4.504 4.340 -0.001 0.000 0.274 45 L C 0.776 177.653 176.870 0.013 0.000 1.201 45 L CA -0.083 54.725 54.840 -0.054 0.000 0.869 45 L CB 0.227 42.237 42.059 -0.082 0.000 1.123 45 L HN 0.673 nan 8.230 nan 0.000 0.484 46 R N 1.915 122.435 120.500 0.033 0.000 2.623 46 R HA 0.209 4.548 4.340 -0.001 0.000 0.271 46 R C 0.968 177.283 176.300 0.026 0.000 1.043 46 R CA 1.056 57.185 56.100 0.049 0.000 1.083 46 R CB 0.318 30.648 30.300 0.050 0.000 0.974 46 R HN 0.877 nan 8.270 nan 0.000 0.436 47 G N 2.873 111.692 108.800 0.030 0.000 2.232 47 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.226 47 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.226 47 G C 0.611 175.521 174.900 0.018 0.000 0.996 47 G CA 0.214 45.325 45.100 0.018 0.000 0.626 47 G HN 0.531 nan 8.290 nan 0.000 0.509 48 L N 0.846 122.083 121.223 0.023 0.000 2.131 48 L HA 0.374 4.714 4.340 -0.001 0.000 0.206 48 L C 1.847 178.741 176.870 0.040 0.000 1.087 48 L CA 1.243 56.095 54.840 0.020 0.000 0.767 48 L CB -0.359 41.706 42.059 0.009 0.000 0.917 48 L HN 0.426 nan 8.230 nan 0.000 0.441 49 G N -1.454 107.386 108.800 0.067 0.000 2.454 49 G HA2 0.385 4.344 3.960 -0.001 0.000 0.329 49 G HA3 0.385 4.344 3.960 -0.001 0.000 0.329 49 G C 0.319 175.261 174.900 0.070 0.000 1.177 49 G CA 0.189 45.341 45.100 0.087 0.000 0.951 49 G HN 0.094 nan 8.290 nan 0.000 0.485 50 S N -1.144 114.591 115.700 0.059 0.000 2.540 50 S HA 0.169 4.639 4.470 -0.001 0.000 0.222 50 S C 1.238 175.853 174.600 0.026 0.000 1.008 50 S CA 0.477 58.699 58.200 0.036 0.000 0.939 50 S CB -0.167 63.048 63.200 0.025 0.000 0.865 50 S HN 1.079 nan 8.310 nan 0.000 0.499 51 S N 2.394 118.117 115.700 0.038 0.000 2.572 51 S HA 0.315 4.785 4.470 -0.001 0.000 0.279 51 S C -1.711 172.871 174.600 -0.031 0.000 1.341 51 S CA -0.735 57.470 58.200 0.008 0.000 1.043 51 S CB 0.445 63.658 63.200 0.023 0.000 0.887 51 S HN 0.006 nan 8.310 nan 0.000 0.516 52 P HA -0.164 nan 4.420 nan 0.000 0.218 52 P C 1.506 178.723 177.300 -0.137 0.000 1.154 52 P CA 1.211 64.258 63.100 -0.088 0.000 0.872 52 P CB -0.034 31.613 31.700 -0.088 0.000 0.790 53 L N -1.311 119.790 121.223 -0.204 0.000 1.994 53 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 53 L C 2.481 179.251 176.870 -0.167 0.000 1.071 53 L CA 1.755 56.403 54.840 -0.321 0.000 0.745 53 L CB -1.154 40.389 42.059 -0.861 0.000 0.892 53 L HN -0.037 nan 8.230 nan 0.000 0.431 54 A N -0.574 122.200 122.820 -0.077 0.000 1.940 54 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 54 A C 2.272 179.939 177.584 0.137 0.000 1.176 54 A CA 1.885 54.038 52.037 0.194 0.000 0.631 54 A CB -0.774 18.368 19.000 0.236 0.000 0.814 54 A HN 0.238 nan 8.150 nan 0.000 0.446 55 V N -0.207 119.728 119.914 0.035 0.000 2.307 55 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 55 V C 2.600 178.671 176.094 -0.038 0.000 1.045 55 V CA 2.163 64.468 62.300 0.009 0.000 1.024 55 V CB -0.827 30.985 31.823 -0.019 0.000 0.651 55 V HN 0.669 nan 8.190 nan 0.000 0.449 56 R N -0.623 119.787 120.500 -0.150 0.000 2.096 56 R HA -0.213 4.126 4.340 -0.001 0.000 0.240 56 R C 2.039 178.091 176.300 -0.413 0.000 1.139 56 R CA 2.213 58.097 56.100 -0.360 0.000 0.952 56 R CB -0.267 29.675 30.300 -0.597 0.000 0.854 56 R HN 0.560 nan 8.270 nan 0.000 0.436 57 Y N -0.362 119.965 120.300 0.044 0.000 2.466 57 Y HA 0.303 4.853 4.550 -0.000 0.000 0.272 57 Y C 0.979 177.088 175.900 0.347 0.000 1.169 57 Y CA 0.096 58.285 58.100 0.149 0.000 1.285 57 Y CB 0.149 38.836 38.460 0.378 0.000 1.078 57 Y HN 0.110 nan 8.280 nan 0.000 0.523 58 G N 0.927 109.907 108.800 0.301 0.000 2.441 58 G HA2 0.276 4.235 3.960 -0.001 0.000 0.243 58 G HA3 0.276 4.235 3.960 -0.001 0.000 0.243 58 G C -0.038 175.014 174.900 0.253 0.000 1.281 58 G CA -0.440 44.809 45.100 0.248 0.000 0.854 58 G HN 0.027 nan 8.290 nan 0.000 0.560 59 I N 2.218 122.895 120.570 0.178 0.000 2.441 59 I HA 0.021 4.191 4.170 -0.001 0.000 0.287 59 I C 1.760 177.901 176.117 0.040 0.000 1.049 59 I CA -0.035 61.326 61.300 0.101 0.000 1.381 59 I CB 1.341 39.288 38.000 -0.088 0.000 1.409 59 I HN 0.662 nan 8.210 nan 0.000 0.523 60 S N 4.137 119.877 115.700 0.066 0.000 2.406 60 S HA 0.000 4.470 4.470 -0.001 0.000 0.228 60 S C 0.682 175.294 174.600 0.019 0.000 1.020 60 S CA 0.425 58.664 58.200 0.065 0.000 0.965 60 S CB 0.002 63.283 63.200 0.136 0.000 0.798 60 S HN 0.799 nan 8.310 nan 0.000 0.488 61 S N -0.944 114.736 115.700 -0.034 0.000 2.615 61 S HA 0.517 4.986 4.470 -0.001 0.000 0.268 61 S C 0.014 174.531 174.600 -0.139 0.000 1.146 61 S CA -0.562 57.606 58.200 -0.054 0.000 0.818 61 S CB 0.746 63.958 63.200 0.021 0.000 1.111 61 S HN 0.107 nan 8.310 nan 0.000 0.465 62 L N 1.326 122.474 121.223 -0.124 0.000 2.079 62 L HA 0.053 4.393 4.340 -0.001 0.000 0.210 62 L C 2.268 179.042 176.870 -0.161 0.000 1.081 62 L CA 2.166 56.910 54.840 -0.160 0.000 0.752 62 L CB -0.953 41.041 42.059 -0.109 0.000 0.896 62 L HN 0.882 nan 8.230 nan 0.000 0.433 63 E N -0.512 119.622 120.200 -0.111 0.000 2.110 63 E HA -0.259 4.090 4.350 -0.001 0.000 0.193 63 E C 2.112 178.437 176.600 -0.458 0.000 0.988 63 E CA 1.398 57.733 56.400 -0.108 0.000 0.804 63 E CB -0.180 29.582 29.700 0.104 0.000 0.745 63 E HN 0.609 nan 8.360 nan 0.000 0.458 64 E N 0.157 119.944 120.200 -0.688 0.000 2.072 64 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 64 E C 1.959 178.298 176.600 -0.434 0.000 0.985 64 E CA 0.969 56.732 56.400 -1.061 0.000 0.801 64 E CB -0.100 29.233 29.700 -0.612 0.000 0.750 64 E HN 0.252 nan 8.360 nan 0.000 0.452 65 A N 0.824 123.454 122.820 -0.317 0.000 1.940 65 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 65 A C 2.072 179.661 177.584 0.008 0.000 1.176 65 A CA 1.693 53.574 52.037 -0.260 0.000 0.631 65 A CB -0.519 18.091 19.000 -0.649 0.000 0.814 65 A HN 0.352 nan 8.150 nan 0.000 0.446 66 Q N -0.771 118.989 119.800 -0.067 0.000 2.079 66 Q HA -0.065 4.274 4.340 -0.001 0.000 0.200 66 Q C 2.437 178.480 176.000 0.072 0.000 0.974 66 Q CA 1.273 57.097 55.803 0.035 0.000 0.840 66 Q CB -0.379 28.366 28.738 0.011 0.000 0.898 66 Q HN 0.684 nan 8.270 nan 0.000 0.430 67 A N 0.236 123.045 122.820 -0.019 0.000 1.933 67 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 67 A C 1.865 179.533 177.584 0.140 0.000 1.175 67 A CA 1.249 53.323 52.037 0.061 0.000 0.628 67 A CB -0.847 18.159 19.000 0.010 0.000 0.814 67 A HN 0.514 nan 8.150 nan 0.000 0.444 68 Y N 0.373 120.674 120.300 0.002 0.000 2.145 68 Y HA -0.180 4.369 4.550 -0.001 0.000 0.286 68 Y C 2.022 177.946 175.900 0.040 0.000 1.145 68 Y CA 1.925 60.031 58.100 0.010 0.000 1.148 68 Y CB -0.171 38.290 38.460 0.003 0.000 0.981 68 Y HN 0.228 nan 8.280 nan 0.000 0.507 69 L N -0.141 121.289 121.223 0.344 0.000 2.131 69 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 69 L C 2.333 179.311 176.870 0.180 0.000 1.092 69 L CA 1.448 56.441 54.840 0.256 0.000 0.759 69 L CB -0.534 41.704 42.059 0.299 0.000 0.903 69 L HN 0.336 nan 8.230 nan 0.000 0.435 70 Q N -1.449 118.442 119.800 0.152 0.000 2.297 70 Q HA -0.103 4.237 4.340 -0.001 0.000 0.204 70 Q C 0.803 176.848 176.000 0.074 0.000 0.962 70 Q CA 0.220 56.087 55.803 0.106 0.000 0.879 70 Q CB -0.032 28.764 28.738 0.097 0.000 0.947 70 Q HN 0.399 nan 8.270 nan 0.000 0.462 71 H N 1.227 120.280 119.070 -0.029 0.000 3.004 71 H HA -0.072 4.483 4.556 -0.001 0.000 0.316 71 H C 0.065 175.340 175.328 -0.088 0.000 1.014 71 H CA 0.569 56.567 56.048 -0.084 0.000 1.454 71 H CB 0.950 30.598 29.762 -0.189 0.000 1.472 71 H HN 0.094 nan 8.280 nan 0.000 0.571 72 D N 3.622 123.891 120.400 -0.217 0.000 2.363 72 D HA -0.091 4.549 4.640 -0.001 0.000 0.220 72 D C 1.655 177.947 176.300 -0.014 0.000 0.994 72 D CA 0.299 54.246 54.000 -0.089 0.000 0.890 72 D CB 0.308 41.034 40.800 -0.124 0.000 0.906 72 D HN 0.522 nan 8.370 nan 0.000 0.530 73 L N -0.805 120.499 121.223 0.134 0.000 2.347 73 L HA 0.249 4.589 4.340 -0.001 0.000 0.196 73 L C 1.873 178.709 176.870 -0.057 0.000 1.072 73 L CA 0.650 55.529 54.840 0.065 0.000 0.817 73 L CB -0.205 41.903 42.059 0.082 0.000 1.029 73 L HN -0.025 nan 8.230 nan 0.000 0.478 74 L N -0.583 120.573 121.223 -0.112 0.000 2.056 74 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 74 L C 2.442 179.138 176.870 -0.290 0.000 1.078 74 L CA 1.204 55.754 54.840 -0.482 0.000 0.749 74 L CB -1.324 40.032 42.059 -1.171 0.000 0.901 74 L HN 0.440 nan 8.230 nan 0.000 0.433 75 G N 0.737 109.466 108.800 -0.117 0.000 2.453 75 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.215 75 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.215 75 G C -0.690 174.292 174.900 0.137 0.000 1.201 75 G CA 0.726 45.857 45.100 0.052 0.000 0.784 75 G HN 0.292 nan 8.290 nan 0.000 0.545 76 P HA -0.068 nan 4.420 nan 0.000 0.216 76 P C 1.964 179.314 177.300 0.084 0.000 1.150 76 P CA 1.052 64.224 63.100 0.120 0.000 0.837 76 P CB -0.048 31.679 31.700 0.045 0.000 0.786 77 R N -1.123 119.366 120.500 -0.018 0.000 2.081 77 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 77 R C 2.180 178.478 176.300 -0.004 0.000 1.131 77 R CA 1.004 57.081 56.100 -0.039 0.000 0.960 77 R CB -1.212 28.907 30.300 -0.303 0.000 0.856 77 R HN 0.165 nan 8.270 nan 0.000 0.436 78 L N 0.426 121.612 121.223 -0.062 0.000 2.083 78 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 78 L C 2.062 178.928 176.870 -0.007 0.000 1.083 78 L CA 1.869 56.635 54.840 -0.125 0.000 0.752 78 L CB -0.514 41.388 42.059 -0.261 0.000 0.899 78 L HN 0.222 nan 8.230 nan 0.000 0.433 79 H N -0.591 118.531 119.070 0.087 0.000 2.389 79 H HA -0.153 4.402 4.556 -0.001 0.000 0.299 79 H C 2.053 177.412 175.328 0.051 0.000 1.081 79 H CA 1.581 57.655 56.048 0.044 0.000 1.345 79 H CB 0.024 29.772 29.762 -0.024 0.000 1.393 79 H HN 0.577 nan 8.280 nan 0.000 0.520 80 E N 0.618 120.920 120.200 0.171 0.000 2.058 80 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 80 E C 2.253 178.927 176.600 0.123 0.000 0.997 80 E CA 1.595 58.071 56.400 0.126 0.000 0.801 80 E CB -0.040 29.736 29.700 0.128 0.000 0.746 80 E HN 0.275 nan 8.360 nan 0.000 0.450 81 C N 0.431 119.796 119.300 0.108 0.000 2.446 81 C HA -0.049 4.411 4.460 -0.001 0.000 0.277 81 C C 2.807 178.016 174.990 0.366 0.000 1.275 81 C CA 1.224 60.319 59.018 0.128 0.000 1.727 81 C CB -1.036 26.594 27.740 -0.183 0.000 2.010 81 C HN 0.581 nan 8.230 nan 0.000 0.486 82 T N 0.610 115.392 114.554 0.380 0.000 2.708 82 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 82 T C 2.010 176.863 174.700 0.255 0.000 1.037 82 T CA 1.845 64.181 62.100 0.393 0.000 1.146 82 T CB -0.659 68.425 68.868 0.360 0.000 0.865 82 T HN 0.678 nan 8.240 nan 0.000 0.435 83 G N 1.283 110.194 108.800 0.185 0.000 2.422 83 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.218 83 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.218 83 G C 1.510 176.492 174.900 0.137 0.000 1.146 83 G CA 0.468 45.648 45.100 0.133 0.000 0.769 83 G HN 0.438 nan 8.290 nan 0.000 0.547 84 L N 0.199 121.509 121.223 0.144 0.000 2.046 84 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 84 L C 2.997 179.961 176.870 0.156 0.000 1.077 84 L CA 0.565 55.479 54.840 0.124 0.000 0.747 84 L CB -0.497 41.621 42.059 0.097 0.000 0.896 84 L HN 0.100 nan 8.230 nan 0.000 0.432 85 V N -0.136 119.911 119.914 0.221 0.000 2.358 85 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 85 V C 2.153 178.416 176.094 0.281 0.000 1.047 85 V CA 1.713 64.145 62.300 0.221 0.000 1.035 85 V CB -0.686 31.276 31.823 0.233 0.000 0.658 85 V HN 0.481 nan 8.190 nan 0.000 0.452 86 N N -0.014 118.855 118.700 0.281 0.000 2.289 86 N HA -0.205 4.534 4.740 -0.001 0.000 0.184 86 N C 1.865 177.487 175.510 0.187 0.000 1.016 86 N CA 1.249 54.467 53.050 0.279 0.000 0.872 86 N CB -0.265 38.331 38.487 0.182 0.000 0.973 86 N HN 0.628 nan 8.380 nan 0.000 0.433 87 Q N 0.387 120.277 119.800 0.150 0.000 2.311 87 Q HA 0.043 4.383 4.340 -0.001 0.000 0.203 87 Q C -0.214 175.845 176.000 0.098 0.000 0.954 87 Q CA 0.102 55.964 55.803 0.098 0.000 0.885 87 Q CB 0.444 29.227 28.738 0.076 0.000 0.963 87 Q HN 0.003 nan 8.270 nan 0.000 0.471 88 V N 2.837 122.837 119.914 0.142 0.000 2.599 88 V HA -0.030 4.090 4.120 -0.001 0.000 0.300 88 V C 0.056 176.224 176.094 0.123 0.000 1.034 88 V CA 0.398 62.773 62.300 0.125 0.000 1.115 88 V CB 1.071 32.976 31.823 0.137 0.000 0.934 88 V HN 0.284 nan 8.190 nan 0.000 0.485 89 Q N 2.555 122.397 119.800 0.070 0.000 2.309 89 Q HA 0.530 4.869 4.340 -0.001 0.000 0.264 89 Q C 1.009 177.032 176.000 0.038 0.000 1.008 89 Q CA 0.178 56.007 55.803 0.042 0.000 0.853 89 Q CB 1.746 30.496 28.738 0.020 0.000 1.314 89 Q HN 1.068 nan 8.270 nan 0.000 0.448 90 G N 2.133 110.949 108.800 0.026 0.000 2.179 90 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 90 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 90 G C 0.109 175.028 174.900 0.032 0.000 0.977 90 G CA 0.139 45.250 45.100 0.018 0.000 0.641 90 G HN 0.437 nan 8.290 nan 0.000 0.533 91 R N 0.670 121.211 120.500 0.069 0.000 2.562 91 R HA 0.588 4.927 4.340 -0.001 0.000 0.298 91 R C 0.660 177.044 176.300 0.140 0.000 0.961 91 R CA 0.093 56.238 56.100 0.074 0.000 0.881 91 R CB 1.622 31.953 30.300 0.052 0.000 1.159 91 R HN 0.425 nan 8.270 nan 0.000 0.450 92 S N 1.563 117.313 115.700 0.083 0.000 2.600 92 S HA 0.065 4.535 4.470 -0.001 0.000 0.265 92 S C 1.199 175.834 174.600 0.057 0.000 1.325 92 S CA -0.609 57.648 58.200 0.095 0.000 1.002 92 S CB 0.763 63.977 63.200 0.023 0.000 0.921 92 S HN 0.618 nan 8.310 nan 0.000 0.554 93 I N 1.172 121.741 120.570 -0.001 0.000 2.454 93 I HA -0.056 4.113 4.170 -0.001 0.000 0.254 93 I C 1.974 178.058 176.117 -0.055 0.000 1.156 93 I CA 1.462 62.650 61.300 -0.186 0.000 1.433 93 I CB -0.753 36.987 38.000 -0.434 0.000 1.082 93 I HN 0.808 nan 8.210 nan 0.000 0.432 94 E N 0.069 120.242 120.200 -0.045 0.000 2.347 94 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 94 E C 1.911 178.496 176.600 -0.025 0.000 1.008 94 E CA 0.727 57.116 56.400 -0.017 0.000 0.852 94 E CB -0.126 29.561 29.700 -0.020 0.000 0.783 94 E HN 0.559 nan 8.360 nan 0.000 0.505 95 E N -0.127 120.053 120.200 -0.032 0.000 2.230 95 E HA -0.011 4.339 4.350 -0.001 0.000 0.192 95 E C 1.635 178.181 176.600 -0.091 0.000 0.987 95 E CA 0.505 56.877 56.400 -0.047 0.000 0.841 95 E CB 0.159 29.843 29.700 -0.027 0.000 0.783 95 E HN 0.315 nan 8.360 nan 0.000 0.481 96 I N -0.512 119.988 120.570 -0.116 0.000 2.556 96 I HA -0.039 4.131 4.170 -0.001 0.000 0.251 96 I C 0.210 176.037 176.117 -0.483 0.000 1.105 96 I CA 0.505 61.639 61.300 -0.276 0.000 1.436 96 I CB 0.383 38.220 38.000 -0.272 0.000 1.139 96 I HN -0.091 nan 8.210 nan 0.000 0.438 97 F N 1.350 121.211 119.950 -0.149 0.000 2.430 97 F HA 0.479 5.006 4.527 -0.000 0.000 0.362 97 F C 0.813 176.530 175.800 -0.139 0.000 1.103 97 F CA -0.941 56.962 58.000 -0.163 0.000 1.045 97 F CB 1.029 39.919 39.000 -0.183 0.000 1.276 97 F HN -0.175 nan 8.300 nan 0.000 0.444 98 G N 3.488 112.278 108.800 -0.016 0.000 2.432 98 G HA2 0.324 4.284 3.960 -0.001 0.000 0.239 98 G HA3 0.324 4.284 3.960 -0.001 0.000 0.239 98 G C -2.673 172.222 174.900 -0.009 0.000 1.291 98 G CA -1.118 43.968 45.100 -0.024 0.000 0.863 98 G HN 0.250 nan 8.290 nan 0.000 0.560 99 P HA 0.065 nan 4.420 nan 0.000 0.265 99 P C -1.584 175.703 177.300 -0.020 0.000 1.187 99 P CA -0.677 62.417 63.100 -0.009 0.000 0.766 99 P CB 0.531 32.229 31.700 -0.004 0.000 0.820 100 P HA 0.085 nan 4.420 nan 0.000 0.261 100 P C 0.109 177.377 177.300 -0.054 0.000 1.352 100 P CA 0.394 63.479 63.100 -0.026 0.000 0.891 100 P CB 0.320 32.012 31.700 -0.013 0.000 1.383 101 D N 1.242 121.602 120.400 -0.066 0.000 2.264 101 D HA -0.135 4.504 4.640 -0.001 0.000 0.208 101 D C 1.571 177.789 176.300 -0.137 0.000 0.966 101 D CA 1.007 54.943 54.000 -0.106 0.000 0.864 101 D CB -0.190 40.581 40.800 -0.047 0.000 0.933 101 D HN 0.390 nan 8.370 nan 0.000 0.499 102 D N 0.860 121.233 120.400 -0.045 0.000 2.144 102 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 102 D C 2.207 178.507 176.300 -0.001 0.000 0.984 102 D CA 0.614 54.606 54.000 -0.014 0.000 0.834 102 D CB -0.768 40.061 40.800 0.048 0.000 0.955 102 D HN 0.267 nan 8.370 nan 0.000 0.465 103 L N -0.044 121.161 121.223 -0.031 0.000 2.109 103 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 103 L C 2.737 179.523 176.870 -0.140 0.000 1.086 103 L CA 0.907 55.709 54.840 -0.064 0.000 0.760 103 L CB -0.407 41.631 42.059 -0.035 0.000 0.910 103 L HN -0.059 nan 8.230 nan 0.000 0.437 104 K N 0.118 120.432 120.400 -0.144 0.000 2.063 104 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 104 K C 2.069 178.523 176.600 -0.242 0.000 1.048 104 K CA 1.327 57.519 56.287 -0.159 0.000 0.928 104 K CB -0.297 32.108 32.500 -0.158 0.000 0.713 104 K HN 0.083 nan 8.250 nan 0.000 0.442 105 L N 1.157 122.147 121.223 -0.388 0.000 2.056 105 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 105 L C 2.416 179.003 176.870 -0.471 0.000 1.078 105 L CA 1.559 56.057 54.840 -0.570 0.000 0.749 105 L CB -0.778 40.746 42.059 -0.892 0.000 0.901 105 L HN 0.268 nan 8.230 nan 0.000 0.433 106 C N -0.991 117.984 119.300 -0.542 0.000 2.413 106 C HA -0.190 4.269 4.460 -0.001 0.000 0.276 106 C C 3.012 177.762 174.990 -0.399 0.000 1.236 106 C CA 1.509 60.085 59.018 -0.737 0.000 1.735 106 C CB -1.076 26.143 27.740 -0.868 0.000 2.031 106 C HN 0.707 nan 8.230 nan 0.000 0.474 107 S N -0.122 115.413 115.700 -0.276 0.000 2.368 107 S HA -0.177 4.292 4.470 -0.001 0.000 0.225 107 S C 2.094 176.592 174.600 -0.171 0.000 1.030 107 S CA 1.630 59.717 58.200 -0.189 0.000 0.999 107 S CB -0.565 62.557 63.200 -0.130 0.000 0.844 107 S HN 0.794 nan 8.310 nan 0.000 0.459 108 S N 1.069 116.682 115.700 -0.144 0.000 2.356 108 S HA -0.071 4.398 4.470 -0.001 0.000 0.223 108 S C 1.982 176.556 174.600 -0.044 0.000 1.032 108 S CA 1.098 59.275 58.200 -0.038 0.000 1.005 108 S CB -0.315 62.917 63.200 0.053 0.000 0.867 108 S HN 0.276 nan 8.310 nan 0.000 0.449 109 M N 1.071 120.595 119.600 -0.126 0.000 2.159 109 M HA -0.047 4.432 4.480 -0.001 0.000 0.263 109 M C 2.270 178.504 176.300 -0.109 0.000 1.063 109 M CA 1.469 56.712 55.300 -0.094 0.000 1.110 109 M CB -2.232 30.334 32.600 -0.057 0.000 1.374 109 M HN 0.323 nan 8.290 nan 0.000 0.411 110 T N 1.644 116.106 114.554 -0.153 0.000 2.708 110 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 110 T C 1.869 176.466 174.700 -0.171 0.000 1.037 110 T CA 1.283 63.300 62.100 -0.138 0.000 1.146 110 T CB -0.415 68.361 68.868 -0.153 0.000 0.865 110 T HN 0.261 nan 8.240 nan 0.000 0.435 111 L N 0.515 121.586 121.223 -0.253 0.000 1.989 111 L HA 0.009 4.349 4.340 -0.001 0.000 0.211 111 L C 1.953 178.520 176.870 -0.504 0.000 1.071 111 L CA 1.869 56.465 54.840 -0.407 0.000 0.749 111 L CB -0.919 40.796 42.059 -0.573 0.000 0.890 111 L HN 0.180 nan 8.230 nan 0.000 0.431 112 F N -0.130 119.566 119.950 -0.423 0.000 2.325 112 F HA 0.019 4.546 4.527 0.000 0.000 0.299 112 F C 2.477 178.065 175.800 -0.354 0.000 1.090 112 F CA 0.962 58.604 58.000 -0.598 0.000 1.392 112 F CB -1.056 37.207 39.000 -1.228 0.000 1.053 112 F HN 0.203 nan 8.300 nan 0.000 0.521 113 A N -0.013 122.774 122.820 -0.056 0.000 1.972 113 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 113 A C 2.269 179.898 177.584 0.074 0.000 1.169 113 A CA 1.212 53.342 52.037 0.154 0.000 0.635 113 A CB -0.346 18.739 19.000 0.142 0.000 0.810 113 A HN 0.148 nan 8.150 nan 0.000 0.446 114 R N -0.711 119.772 120.500 -0.028 0.000 2.240 114 R HA 0.175 4.515 4.340 -0.001 0.000 0.203 114 R C 2.092 178.369 176.300 -0.037 0.000 1.011 114 R CA 0.983 57.060 56.100 -0.037 0.000 1.007 114 R CB -0.664 29.588 30.300 -0.080 0.000 0.911 114 R HN 0.509 nan 8.270 nan 0.000 0.468 115 A N 0.328 123.115 122.820 -0.055 0.000 2.016 115 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 115 A C 1.123 178.742 177.584 0.058 0.000 1.162 115 A CA 1.142 53.156 52.037 -0.038 0.000 0.662 115 A CB 0.208 19.149 19.000 -0.097 0.000 0.812 115 A HN 0.216 nan 8.150 nan 0.000 0.450 116 T N -2.092 112.535 114.554 0.121 0.000 2.923 116 T HA 0.405 4.755 4.350 -0.001 0.000 0.311 116 T C -0.785 174.002 174.700 0.145 0.000 1.183 116 T CA -0.493 61.696 62.100 0.148 0.000 1.020 116 T CB 1.443 70.442 68.868 0.218 0.000 1.165 116 T HN 0.040 nan 8.240 nan 0.000 0.482 117 D N 2.193 122.657 120.400 0.107 0.000 2.317 117 D HA 0.163 4.802 4.640 -0.001 0.000 0.211 117 D C 1.183 177.540 176.300 0.095 0.000 0.966 117 D CA 0.487 54.541 54.000 0.090 0.000 0.876 117 D CB 0.021 40.857 40.800 0.060 0.000 0.927 117 D HN 0.622 nan 8.370 nan 0.000 0.519 118 A N 1.664 124.551 122.820 0.111 0.000 3.077 118 A HA 0.097 4.417 4.320 -0.001 0.000 0.255 118 A C 0.518 178.176 177.584 0.124 0.000 1.728 118 A CA -0.411 51.679 52.037 0.088 0.000 1.383 118 A CB -0.896 18.148 19.000 0.072 0.000 1.097 118 A HN 0.128 nan 8.150 nan 0.000 0.634 119 N N -0.216 118.557 118.700 0.122 0.000 2.282 119 N HA -0.070 4.669 4.740 -0.001 0.000 0.240 119 N C 1.157 176.684 175.510 0.028 0.000 1.182 119 N CA 0.093 53.252 53.050 0.182 0.000 0.874 119 N CB -0.081 38.606 38.487 0.333 0.000 1.126 119 N HN 0.574 nan 8.380 nan 0.000 0.516 120 Q N 1.210 120.990 119.800 -0.034 0.000 2.135 120 Q HA -0.233 4.107 4.340 -0.001 0.000 0.204 120 Q C 0.341 176.307 176.000 -0.057 0.000 0.981 120 Q CA 1.993 57.778 55.803 -0.029 0.000 0.856 120 Q CB -0.540 28.179 28.738 -0.033 0.000 0.902 120 Q HN 0.521 nan 8.270 nan 0.000 0.425 121 D N 0.405 120.696 120.400 -0.181 0.000 2.149 121 D HA -0.136 4.504 4.640 -0.001 0.000 0.201 121 D C 1.790 178.057 176.300 -0.054 0.000 0.972 121 D CA 0.741 54.652 54.000 -0.149 0.000 0.835 121 D CB -0.744 39.951 40.800 -0.175 0.000 0.966 121 D HN 0.249 nan 8.370 nan 0.000 0.476 122 F N 1.209 121.230 119.950 0.119 0.000 2.113 122 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 122 F C 2.727 178.574 175.800 0.079 0.000 1.103 122 F CA 0.362 58.417 58.000 0.091 0.000 1.248 122 F CB -1.118 37.935 39.000 0.090 0.000 0.999 122 F HN -0.119 nan 8.300 nan 0.000 0.475 123 V N 0.171 120.224 119.914 0.232 0.000 2.427 123 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 123 V C 2.633 178.799 176.094 0.119 0.000 1.051 123 V CA 1.508 63.898 62.300 0.150 0.000 1.048 123 V CB -1.484 30.406 31.823 0.112 0.000 0.666 123 V HN 0.355 nan 8.190 nan 0.000 0.456 124 A N -0.222 122.657 122.820 0.098 0.000 1.940 124 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 124 A C 2.266 179.924 177.584 0.124 0.000 1.176 124 A CA 2.112 54.197 52.037 0.080 0.000 0.631 124 A CB -0.532 18.500 19.000 0.052 0.000 0.814 124 A HN 0.500 nan 8.150 nan 0.000 0.446 125 L N -0.585 120.754 121.223 0.193 0.000 2.027 125 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 125 L C 2.446 179.534 176.870 0.364 0.000 1.074 125 L CA 1.280 56.308 54.840 0.314 0.000 0.745 125 L CB -0.228 42.009 42.059 0.297 0.000 0.898 125 L HN 0.423 nan 8.230 nan 0.000 0.433 126 L N -0.534 120.852 121.223 0.270 0.000 2.083 126 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 126 L C 2.779 179.788 176.870 0.231 0.000 1.083 126 L CA 1.167 56.173 54.840 0.278 0.000 0.752 126 L CB -0.824 41.307 42.059 0.120 0.000 0.899 126 L HN 0.344 nan 8.230 nan 0.000 0.433 127 A N 0.049 122.951 122.820 0.136 0.000 1.898 127 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 127 A C 2.404 179.997 177.584 0.014 0.000 1.181 127 A CA 1.929 54.007 52.037 0.068 0.000 0.620 127 A CB -0.372 18.652 19.000 0.039 0.000 0.819 127 A HN 0.339 nan 8.150 nan 0.000 0.442 128 K N -2.311 118.070 120.400 -0.033 0.000 2.062 128 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 128 K C 1.287 177.676 176.600 -0.353 0.000 1.051 128 K CA 1.490 57.621 56.287 -0.259 0.000 0.941 128 K CB -0.170 32.056 32.500 -0.456 0.000 0.719 128 K HN 0.523 nan 8.250 nan 0.000 0.440 129 Y N -2.022 118.261 120.300 -0.029 0.000 2.444 129 Y HA 0.149 4.698 4.550 -0.002 0.000 0.252 129 Y C 0.249 175.872 175.900 -0.461 0.000 1.091 129 Y CA -0.067 57.890 58.100 -0.239 0.000 1.276 129 Y CB 0.801 39.069 38.460 -0.320 0.000 1.170 129 Y HN 0.002 nan 8.280 nan 0.000 0.517 130 Y N -1.049 119.322 120.300 0.117 0.000 2.719 130 Y HA 0.432 4.981 4.550 -0.001 0.000 0.251 130 Y C 1.480 177.398 175.900 0.029 0.000 1.159 130 Y CA -0.414 57.722 58.100 0.059 0.000 1.166 130 Y CB 0.904 39.386 38.460 0.038 0.000 1.219 130 Y HN 0.062 nan 8.280 nan 0.000 0.551 131 G N 0.529 109.392 108.800 0.104 0.000 2.258 131 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.274 131 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.274 131 G C 1.290 176.232 174.900 0.070 0.000 1.021 131 G CA 0.558 45.695 45.100 0.062 0.000 0.798 131 G HN 1.226 nan 8.290 nan 0.000 0.507 132 G N -2.194 106.663 108.800 0.096 0.000 2.184 132 G HA2 0.147 4.107 3.960 -0.001 0.000 0.264 132 G HA3 0.147 4.107 3.960 -0.001 0.000 0.264 132 G C 1.361 176.301 174.900 0.067 0.000 0.975 132 G CA 1.038 46.183 45.100 0.075 0.000 0.642 132 G HN 2.114 nan 8.290 nan 0.000 0.536 133 G N -0.812 108.040 108.800 0.088 0.000 2.599 133 G HA2 0.580 4.540 3.960 -0.001 0.000 0.264 133 G HA3 0.580 4.540 3.960 -0.001 0.000 0.264 133 G C -0.205 174.698 174.900 0.004 0.000 1.200 133 G CA -0.033 45.099 45.100 0.052 0.000 0.896 133 G HN 0.448 nan 8.290 nan 0.000 0.536 134 E N -1.170 119.011 120.200 -0.032 0.000 2.392 134 E HA 0.183 4.533 4.350 -0.001 0.000 0.269 134 E C -1.447 175.093 176.600 -0.099 0.000 0.924 134 E CA -0.753 55.598 56.400 -0.082 0.000 0.784 134 E CB 2.360 32.026 29.700 -0.056 0.000 1.292 134 E HN 0.469 nan 8.360 nan 0.000 0.447 135 D N 1.073 121.392 120.400 -0.135 0.000 2.346 135 D HA 0.007 4.646 4.640 -0.001 0.000 0.260 135 D C 1.077 177.329 176.300 -0.079 0.000 1.252 135 D CA 0.335 54.264 54.000 -0.119 0.000 0.895 135 D CB 0.606 41.319 40.800 -0.145 0.000 1.097 135 D HN 0.377 nan 8.370 nan 0.000 0.489 136 R N 3.551 124.017 120.500 -0.056 0.000 2.096 136 R HA -0.196 4.144 4.340 -0.001 0.000 0.240 136 R C 1.671 177.946 176.300 -0.041 0.000 1.139 136 R CA 1.478 57.554 56.100 -0.040 0.000 0.952 136 R CB 0.120 30.403 30.300 -0.027 0.000 0.854 136 R HN 0.462 nan 8.270 nan 0.000 0.436 137 R N -0.832 119.642 120.500 -0.043 0.000 2.092 137 R HA -0.042 4.298 4.340 -0.001 0.000 0.231 137 R C 2.295 178.565 176.300 -0.050 0.000 1.119 137 R CA 1.817 57.893 56.100 -0.039 0.000 0.970 137 R CB -0.250 30.030 30.300 -0.033 0.000 0.864 137 R HN 0.275 nan 8.270 nan 0.000 0.440 138 T N 0.629 115.143 114.554 -0.068 0.000 2.737 138 T HA -0.091 4.259 4.350 -0.001 0.000 0.265 138 T C 1.985 176.639 174.700 -0.078 0.000 1.038 138 T CA 1.313 63.362 62.100 -0.085 0.000 1.144 138 T CB -0.137 68.662 68.868 -0.115 0.000 0.866 138 T HN -0.017 nan 8.240 nan 0.000 0.434 139 V N 1.820 121.692 119.914 -0.069 0.000 2.332 139 V HA -0.197 3.923 4.120 -0.001 0.000 0.248 139 V C 2.869 178.936 176.094 -0.045 0.000 1.055 139 V CA 1.741 64.008 62.300 -0.056 0.000 1.038 139 V CB -1.238 30.557 31.823 -0.045 0.000 0.651 139 V HN 0.530 nan 8.190 nan 0.000 0.450 140 A N -0.257 122.540 122.820 -0.039 0.000 1.877 140 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 140 A C 2.200 179.765 177.584 -0.032 0.000 1.186 140 A CA 1.758 53.777 52.037 -0.030 0.000 0.620 140 A CB -0.569 18.416 19.000 -0.025 0.000 0.822 140 A HN 0.497 nan 8.150 nan 0.000 0.443 141 L N -0.738 120.462 121.223 -0.038 0.000 2.191 141 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 141 L C 2.062 178.906 176.870 -0.043 0.000 1.103 141 L CA 0.694 55.511 54.840 -0.038 0.000 0.769 141 L CB -0.277 41.756 42.059 -0.043 0.000 0.908 141 L HN 0.362 nan 8.230 nan 0.000 0.438 142 L N -1.263 119.928 121.223 -0.053 0.000 2.567 142 L HA 0.070 4.409 4.340 -0.001 0.000 0.225 142 L C 2.619 179.466 176.870 -0.040 0.000 1.119 142 L CA 0.176 54.982 54.840 -0.057 0.000 0.871 142 L CB -0.411 41.602 42.059 -0.077 0.000 1.036 142 L HN 0.156 nan 8.230 nan 0.000 0.459 143 A N -0.045 122.756 122.820 -0.032 0.000 1.902 143 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 143 A C 1.113 178.687 177.584 -0.017 0.000 1.181 143 A CA 1.055 53.078 52.037 -0.023 0.000 0.623 143 A CB -0.239 18.750 19.000 -0.019 0.000 0.818 143 A HN 0.142 nan 8.150 nan 0.000 0.443 144 V N 1.139 121.044 119.914 -0.016 0.000 2.417 144 V HA 0.367 4.486 4.120 -0.001 0.000 0.291 144 V C 0.732 176.820 176.094 -0.010 0.000 1.024 144 V CA -0.324 61.970 62.300 -0.010 0.000 0.861 144 V CB 1.060 32.878 31.823 -0.007 0.000 0.985 144 V HN 0.595 nan 8.190 nan 0.000 0.436 145 T N 0.000 114.551 114.554 -0.005 0.000 3.816 145 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 145 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 145 T CB 0.000 68.871 68.868 0.005 0.000 0.612 145 T HN 0.000 nan 8.240 nan 0.000 0.658