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 3i1t_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 0.140 120.297 120.200 -0.070 0.000 2.433 2 E HA 0.730 5.080 4.350 -0.000 0.000 0.264 2 E C -1.590 174.927 176.600 -0.137 0.000 0.960 2 E CA -1.194 55.143 56.400 -0.104 0.000 0.866 2 E CB 2.030 31.686 29.700 -0.073 0.000 1.615 2 E HN 0.228 nan 8.360 nan 0.000 0.442 3 L N 1.810 122.943 121.223 -0.150 0.000 2.417 3 L HA 0.281 4.621 4.340 -0.000 0.000 0.259 3 L C -1.288 175.519 176.870 -0.104 0.000 1.023 3 L CA -0.504 54.242 54.840 -0.158 0.000 0.901 3 L CB 1.358 43.277 42.059 -0.234 0.000 1.227 3 L HN 0.279 nan 8.230 nan 0.000 0.454 4 V N 5.153 125.020 119.914 -0.079 0.000 2.599 4 V HA 0.020 4.140 4.120 -0.000 0.000 0.300 4 V C 1.146 177.203 176.094 -0.062 0.000 1.034 4 V CA 0.119 62.383 62.300 -0.060 0.000 1.115 4 V CB 0.338 32.132 31.823 -0.048 0.000 0.934 4 V HN 0.569 nan 8.190 nan 0.000 0.485 5 L N 4.278 125.468 121.223 -0.055 0.000 2.553 5 L HA 0.213 4.553 4.340 -0.000 0.000 0.185 5 L C 1.996 178.828 176.870 -0.064 0.000 1.137 5 L CA -0.119 54.686 54.840 -0.058 0.000 0.919 5 L CB -0.157 41.875 42.059 -0.045 0.000 1.560 5 L HN 0.659 nan 8.230 nan 0.000 0.515 6 K N 0.411 120.765 120.400 -0.076 0.000 1.988 6 K HA -0.229 4.091 4.320 -0.000 0.000 0.221 6 K C 0.387 176.954 176.600 -0.056 0.000 1.053 6 K CA 2.623 58.858 56.287 -0.087 0.000 0.959 6 K CB -0.063 32.374 32.500 -0.105 0.000 0.728 6 K HN 0.913 nan 8.250 nan 0.000 0.447 7 D N -3.086 117.290 120.400 -0.039 0.000 2.557 7 D HA 0.129 4.769 4.640 -0.000 0.000 0.317 7 D C 0.666 176.956 176.300 -0.017 0.000 1.403 7 D CA 0.297 54.281 54.000 -0.026 0.000 0.886 7 D CB -0.156 40.632 40.800 -0.021 0.000 1.363 7 D HN 0.245 nan 8.370 nan 0.000 0.458 8 A N 0.612 123.422 122.820 -0.016 0.000 2.119 8 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 8 A C 1.695 179.270 177.584 -0.014 0.000 1.152 8 A CA 1.481 53.512 52.037 -0.010 0.000 0.708 8 A CB -0.385 18.613 19.000 -0.004 0.000 0.805 8 A HN 0.138 nan 8.150 nan 0.000 0.460 9 Q N -1.332 118.456 119.800 -0.021 0.000 2.284 9 Q HA -0.235 4.105 4.340 -0.000 0.000 0.205 9 Q C 1.077 177.064 176.000 -0.022 0.000 0.682 9 Q CA 1.513 57.303 55.803 -0.023 0.000 1.401 9 Q CB -2.520 26.207 28.738 -0.018 0.000 1.643 9 Q HN 0.540 nan 8.270 nan 0.000 0.717 10 S N -0.450 115.238 115.700 -0.020 0.000 2.469 10 S HA 0.252 4.722 4.470 -0.000 0.000 0.238 10 S C 1.105 175.688 174.600 -0.027 0.000 0.998 10 S CA 0.986 59.175 58.200 -0.019 0.000 0.957 10 S CB -0.717 62.475 63.200 -0.013 0.000 0.764 10 S HN 1.299 nan 8.310 nan 0.000 0.514 11 A N 0.316 123.115 122.820 -0.035 0.000 6.359 11 A HA -0.127 4.193 4.320 -0.000 0.000 0.256 11 A C 0.411 177.964 177.584 -0.052 0.000 2.122 11 A CA 0.890 52.897 52.037 -0.049 0.000 0.707 11 A CB -1.202 17.769 19.000 -0.048 0.000 1.048 11 A HN 0.796 nan 8.150 nan 0.000 0.373 12 L N -2.111 119.071 121.223 -0.070 0.000 4.117 12 L HA 0.348 4.688 4.340 -0.000 0.000 0.403 12 L C 0.542 177.364 176.870 -0.081 0.000 1.051 12 L CA 2.388 57.187 54.840 -0.070 0.000 1.521 12 L CB -0.371 41.641 42.059 -0.078 0.000 1.894 12 L HN 2.014 nan 8.230 nan 0.000 0.632 13 T N 0.200 114.694 114.554 -0.099 0.000 0.561 13 T HA -0.002 4.348 4.350 -0.000 0.000 0.771 13 T C -0.477 174.147 174.700 -0.127 0.000 0.992 13 T CA 0.868 62.911 62.100 -0.095 0.000 4.065 13 T CB -1.015 67.820 68.868 -0.054 0.000 2.296 13 T HN 0.805 nan 8.240 nan 0.000 0.396 14 V N 0.779 120.597 119.914 -0.161 0.000 2.656 14 V HA 0.904 5.024 4.120 -0.000 0.000 0.307 14 V C 0.580 176.660 176.094 -0.022 0.000 1.051 14 V CA -0.581 61.620 62.300 -0.165 0.000 0.893 14 V CB 2.195 33.687 31.823 -0.553 0.000 0.999 14 V HN 1.297 nan 8.190 nan 0.000 0.426 15 S N 1.111 116.844 115.700 0.055 0.000 2.552 15 S HA 0.060 4.530 4.470 -0.000 0.000 0.289 15 S C 0.852 175.520 174.600 0.113 0.000 1.304 15 S CA 0.578 58.823 58.200 0.074 0.000 1.063 15 S CB 0.856 64.102 63.200 0.077 0.000 0.848 15 S HN 1.145 nan 8.310 nan 0.000 0.499 16 E N 2.438 122.684 120.200 0.076 0.000 2.396 16 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 16 E C 1.668 178.316 176.600 0.079 0.000 1.023 16 E CA 1.713 58.161 56.400 0.079 0.000 0.857 16 E CB -0.518 29.211 29.700 0.048 0.000 0.775 16 E HN 0.923 nan 8.360 nan 0.000 0.525 17 T N -2.899 111.699 114.554 0.074 0.000 2.684 17 T HA -0.135 4.215 4.350 -0.000 0.000 0.253 17 T C 1.937 176.664 174.700 0.046 0.000 1.057 17 T CA 1.480 63.612 62.100 0.052 0.000 1.162 17 T CB -1.075 67.819 68.868 0.043 0.000 0.868 17 T HN 0.205 nan 8.240 nan 0.000 0.409 18 T N -1.358 113.237 114.554 0.069 0.000 3.272 18 T HA 0.382 4.732 4.350 -0.000 0.000 0.250 18 T C -0.337 174.322 174.700 -0.068 0.000 1.082 18 T CA -0.557 61.545 62.100 0.003 0.000 0.968 18 T CB -0.919 67.970 68.868 0.036 0.000 1.015 18 T HN 0.303 nan 8.240 nan 0.000 0.563 19 F N 0.634 120.584 119.950 -0.000 0.000 3.051 19 F HA 0.549 5.076 4.527 0.000 0.000 0.363 19 F C 0.424 176.223 175.800 -0.003 0.000 1.257 19 F CA -0.523 57.475 58.000 -0.004 0.000 1.126 19 F CB 1.700 40.696 39.000 -0.007 0.000 1.476 19 F HN 0.264 nan 8.300 nan 0.000 0.576 20 G N 3.509 112.378 108.800 0.116 0.000 2.867 20 G HA2 0.109 4.069 3.960 -0.000 0.000 0.182 20 G HA3 0.109 4.069 3.960 -0.000 0.000 0.182 20 G C -1.060 173.865 174.900 0.041 0.000 1.029 20 G CA -0.714 44.435 45.100 0.082 0.000 1.093 20 G HN 0.721 nan 8.290 nan 0.000 0.585 21 R N -0.486 120.027 120.500 0.022 0.000 2.781 21 R HA 0.737 5.077 4.340 -0.000 0.000 0.269 21 R C -0.824 175.500 176.300 0.041 0.000 1.025 21 R CA -1.176 54.938 56.100 0.023 0.000 0.914 21 R CB 0.851 31.157 30.300 0.009 0.000 1.236 21 R HN 0.026 nan 8.270 nan 0.000 0.465 22 D N 0.201 120.633 120.400 0.053 0.000 2.273 22 D HA 0.032 4.672 4.640 -0.000 0.000 0.247 22 D C -0.653 175.751 176.300 0.174 0.000 1.313 22 D CA 0.322 54.376 54.000 0.089 0.000 0.974 22 D CB 0.268 41.105 40.800 0.063 0.000 1.157 22 D HN 0.287 nan 8.370 nan 0.000 0.533 23 F N 1.163 121.101 119.950 -0.020 0.000 2.564 23 F HA 0.213 4.740 4.527 -0.000 0.000 0.361 23 F C -0.235 175.555 175.800 -0.017 0.000 1.161 23 F CA -0.979 57.007 58.000 -0.022 0.000 1.198 23 F CB -0.333 38.656 39.000 -0.018 0.000 1.424 23 F HN -0.061 nan 8.300 nan 0.000 0.517 24 N N 4.562 123.157 118.700 -0.176 0.000 2.543 24 N HA -0.071 4.669 4.740 -0.000 0.000 0.289 24 N C 1.482 176.732 175.510 -0.434 0.000 1.223 24 N CA 0.359 53.268 53.050 -0.236 0.000 1.080 24 N CB 0.213 38.628 38.487 -0.120 0.000 1.450 24 N HN 0.751 nan 8.380 nan 0.000 0.501 25 E N 1.859 121.733 120.200 -0.544 0.000 2.097 25 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 25 E C 1.491 177.931 176.600 -0.266 0.000 1.000 25 E CA 1.288 57.357 56.400 -0.551 0.000 0.804 25 E CB 0.230 29.707 29.700 -0.372 0.000 0.740 25 E HN 0.624 nan 8.360 nan 0.000 0.454 26 A N 0.611 123.324 122.820 -0.178 0.000 1.929 26 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 26 A C 2.048 179.613 177.584 -0.033 0.000 1.176 26 A CA 0.975 52.963 52.037 -0.081 0.000 0.628 26 A CB -0.436 18.522 19.000 -0.069 0.000 0.816 26 A HN 0.337 nan 8.150 nan 0.000 0.444 27 L N 0.604 121.783 121.223 -0.073 0.000 2.056 27 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 27 L C 2.498 179.349 176.870 -0.033 0.000 1.078 27 L CA 2.472 57.286 54.840 -0.044 0.000 0.749 27 L CB -0.572 41.453 42.059 -0.057 0.000 0.901 27 L HN 0.368 nan 8.230 nan 0.000 0.433 28 V N -3.093 116.776 119.914 -0.075 0.000 2.548 28 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 28 V C 2.488 178.588 176.094 0.010 0.000 1.055 28 V CA 1.774 64.047 62.300 -0.044 0.000 1.065 28 V CB -1.281 30.494 31.823 -0.079 0.000 0.681 28 V HN 0.614 nan 8.190 nan 0.000 0.462 29 H N 0.626 119.648 119.070 -0.079 0.000 2.357 29 H HA -0.084 4.472 4.556 -0.000 0.000 0.301 29 H C 2.351 177.676 175.328 -0.005 0.000 1.082 29 H CA 2.247 58.271 56.048 -0.040 0.000 1.342 29 H CB -0.111 29.618 29.762 -0.055 0.000 1.389 29 H HN 0.584 nan 8.280 nan 0.000 0.511 30 Q N 0.363 120.210 119.800 0.079 0.000 2.291 30 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 30 Q C 1.781 177.797 176.000 0.026 0.000 0.976 30 Q CA 1.540 57.372 55.803 0.048 0.000 0.875 30 Q CB 0.146 28.914 28.738 0.049 0.000 0.927 30 Q HN 0.534 nan 8.270 nan 0.000 0.450 31 V N -2.958 116.974 119.914 0.030 0.000 3.660 31 V HA 0.088 4.208 4.120 -0.000 0.000 0.276 31 V C 1.526 177.680 176.094 0.101 0.000 1.317 31 V CA 0.610 62.962 62.300 0.085 0.000 1.097 31 V CB 0.513 32.401 31.823 0.110 0.000 0.863 31 V HN 0.277 nan 8.190 nan 0.000 0.438 32 V N -2.774 117.136 119.914 -0.006 0.000 3.263 32 V HA 0.256 4.376 4.120 -0.000 0.000 0.248 32 V C 2.084 178.148 176.094 -0.051 0.000 1.145 32 V CA 1.245 63.530 62.300 -0.026 0.000 1.107 32 V CB 0.073 31.839 31.823 -0.095 0.000 0.797 32 V HN 0.216 nan 8.190 nan 0.000 0.467 33 V N 1.024 120.839 119.914 -0.164 0.000 3.052 33 V HA 0.224 4.344 4.120 -0.000 0.000 0.254 33 V C 2.904 178.990 176.094 -0.013 0.000 1.100 33 V CA 1.454 63.677 62.300 -0.129 0.000 1.112 33 V CB -0.136 31.548 31.823 -0.231 0.000 0.738 33 V HN 0.571 nan 8.190 nan 0.000 0.469 34 A N -1.030 121.798 122.820 0.013 0.000 2.066 34 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 34 A C 2.049 179.682 177.584 0.081 0.000 1.157 34 A CA 1.288 53.352 52.037 0.045 0.000 0.670 34 A CB -0.510 18.518 19.000 0.046 0.000 0.804 34 A HN 0.585 nan 8.150 nan 0.000 0.453 35 Y N 0.258 120.554 120.300 -0.007 0.000 2.365 35 Y HA 0.171 4.721 4.550 -0.000 0.000 0.293 35 Y C 2.516 178.417 175.900 0.002 0.000 1.119 35 Y CA 0.437 58.544 58.100 0.011 0.000 1.203 35 Y CB -0.431 38.045 38.460 0.027 0.000 1.026 35 Y HN 0.289 nan 8.280 nan 0.000 0.549 36 A N 0.806 123.766 122.820 0.234 0.000 2.024 36 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 36 A C 1.589 179.215 177.584 0.069 0.000 1.164 36 A CA 0.961 53.077 52.037 0.132 0.000 0.643 36 A CB -1.359 17.669 19.000 0.048 0.000 0.806 36 A HN 0.406 nan 8.150 nan 0.000 0.451 37 A N -2.519 120.331 122.820 0.051 0.000 2.351 37 A HA 0.507 4.827 4.320 -0.000 0.000 0.257 37 A C 1.700 179.285 177.584 0.002 0.000 1.087 37 A CA 0.424 52.481 52.037 0.033 0.000 0.798 37 A CB -0.083 18.946 19.000 0.048 0.000 1.033 37 A HN 1.939 nan 8.150 nan 0.000 0.488 38 G N 0.460 109.272 108.800 0.020 0.000 2.640 38 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.226 38 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.226 38 G C 1.485 176.384 174.900 -0.001 0.000 1.222 38 G CA 1.198 46.291 45.100 -0.012 0.000 0.729 38 G HN 1.996 nan 8.290 nan 0.000 0.516 39 A N 0.434 123.258 122.820 0.007 0.000 2.015 39 A HA 0.380 4.700 4.320 -0.000 0.000 0.219 39 A C 1.599 179.199 177.584 0.027 0.000 1.163 39 A CA 2.060 54.121 52.037 0.040 0.000 0.646 39 A CB -0.171 18.887 19.000 0.096 0.000 0.806 39 A HN 1.031 nan 8.150 nan 0.000 0.448 40 R N 0.896 121.404 120.500 0.012 0.000 2.272 40 R HA 0.265 4.605 4.340 -0.000 0.000 0.334 40 R C 0.709 177.036 176.300 0.046 0.000 1.117 40 R CA 0.133 56.212 56.100 -0.035 0.000 0.966 40 R CB -0.187 30.028 30.300 -0.142 0.000 1.049 40 R HN 0.608 nan 8.270 nan 0.000 0.477 41 Q N 3.043 122.871 119.800 0.048 0.000 1.615 41 Q HA 0.125 4.465 4.340 -0.000 0.000 0.457 41 Q C 0.343 176.456 176.000 0.188 0.000 0.949 41 Q CA 1.903 57.761 55.803 0.092 0.000 0.901 41 Q CB -0.011 28.761 28.738 0.056 0.000 0.929 41 Q HN 0.807 nan 8.270 nan 0.000 0.395 42 G N -1.601 107.302 108.800 0.171 0.000 2.104 42 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.055 42 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.055 42 G C -0.473 174.497 174.900 0.117 0.000 0.815 42 G CA 0.602 45.842 45.100 0.232 0.000 1.125 42 G HN 1.045 nan 8.290 nan 0.000 0.379 43 T N 0.349 114.944 114.554 0.069 0.000 3.429 43 T HA -0.166 4.184 4.350 -0.000 0.000 0.417 43 T C 0.229 174.957 174.700 0.047 0.000 0.767 43 T CA 1.559 63.685 62.100 0.044 0.000 2.141 43 T CB -1.499 67.391 68.868 0.038 0.000 1.699 43 T HN 0.880 nan 8.240 nan 0.000 0.685 44 R N 1.057 121.584 120.500 0.045 0.000 2.490 44 R HA 0.826 5.166 4.340 -0.000 0.000 0.278 44 R C 1.315 177.634 176.300 0.032 0.000 1.069 44 R CA 0.060 56.187 56.100 0.044 0.000 1.080 44 R CB 1.004 31.334 30.300 0.049 0.000 1.030 44 R HN 0.719 nan 8.270 nan 0.000 0.491 45 A N 1.752 124.591 122.820 0.031 0.000 3.988 45 A HA 0.236 4.556 4.320 -0.000 0.000 0.172 45 A C -0.497 177.102 177.584 0.025 0.000 1.739 45 A CA 0.383 52.435 52.037 0.025 0.000 1.323 45 A CB -0.090 18.924 19.000 0.024 0.000 1.178 45 A HN 0.635 nan 8.150 nan 0.000 0.402 46 Q N -1.855 117.960 119.800 0.025 0.000 3.229 46 Q HA -0.068 4.272 4.340 -0.000 0.000 0.025 46 Q C -1.415 174.596 176.000 0.018 0.000 1.711 46 Q CA 0.724 56.542 55.803 0.026 0.000 0.236 46 Q CB -0.868 27.892 28.738 0.036 0.000 0.813 46 Q HN 0.762 nan 8.270 nan 0.000 0.322 47 K N 0.776 121.183 120.400 0.013 0.000 2.550 47 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 47 K C -0.086 176.509 176.600 -0.009 0.000 0.943 47 K CA -0.176 56.113 56.287 0.003 0.000 0.806 47 K CB 2.007 34.508 32.500 0.002 0.000 1.289 47 K HN 0.804 nan 8.250 nan 0.000 0.435 48 T N -1.375 113.167 114.554 -0.019 0.000 2.729 48 T HA 0.124 4.474 4.350 -0.000 0.000 0.298 48 T C 1.036 175.708 174.700 -0.047 0.000 1.013 48 T CA -0.569 61.505 62.100 -0.043 0.000 0.957 48 T CB 0.423 69.263 68.868 -0.046 0.000 1.130 48 T HN 0.744 nan 8.240 nan 0.000 0.526 49 R N -0.185 120.275 120.500 -0.067 0.000 2.346 49 R HA 0.396 4.736 4.340 -0.000 0.000 0.208 49 R C 1.306 177.571 176.300 -0.058 0.000 1.052 49 R CA 0.520 56.580 56.100 -0.067 0.000 1.116 49 R CB -0.589 29.659 30.300 -0.087 0.000 1.003 49 R HN 0.585 nan 8.270 nan 0.000 0.482 50 A N 0.647 123.440 122.820 -0.044 0.000 2.074 50 A HA 0.124 4.444 4.320 -0.000 0.000 0.200 50 A C 1.575 179.144 177.584 -0.026 0.000 1.335 50 A CA -0.284 51.732 52.037 -0.035 0.000 0.922 50 A CB 0.345 19.328 19.000 -0.030 0.000 0.972 50 A HN 0.206 nan 8.150 nan 0.000 0.475 51 E N 0.559 120.746 120.200 -0.021 0.000 2.158 51 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 51 E C 0.393 176.986 176.600 -0.012 0.000 0.982 51 E CA 0.319 56.712 56.400 -0.013 0.000 0.823 51 E CB -0.456 29.239 29.700 -0.008 0.000 0.766 51 E HN 0.299 nan 8.360 nan 0.000 0.468 52 V N 2.636 122.540 119.914 -0.016 0.000 2.644 52 V HA -0.038 4.082 4.120 -0.000 0.000 0.305 52 V C 0.835 176.920 176.094 -0.014 0.000 1.053 52 V CA 0.732 63.025 62.300 -0.013 0.000 1.186 52 V CB 0.519 32.332 31.823 -0.017 0.000 0.895 52 V HN 0.216 nan 8.190 nan 0.000 0.490 53 T N 2.227 116.777 114.554 -0.006 0.000 2.905 53 T HA 0.795 5.145 4.350 -0.000 0.000 0.283 53 T C 0.664 175.363 174.700 -0.003 0.000 1.031 53 T CA 0.524 62.620 62.100 -0.006 0.000 1.002 53 T CB 1.946 70.813 68.868 -0.002 0.000 1.200 53 T HN 1.254 nan 8.240 nan 0.000 0.560 54 G N 0.787 109.586 108.800 -0.003 0.000 3.736 54 G HA2 0.143 4.103 3.960 -0.000 0.000 0.196 54 G HA3 0.143 4.103 3.960 -0.000 0.000 0.196 54 G C 0.443 175.340 174.900 -0.004 0.000 1.811 54 G CA 0.740 45.840 45.100 0.001 0.000 1.175 54 G HN 1.963 nan 8.290 nan 0.000 0.429 55 S N -2.329 113.364 115.700 -0.012 0.000 4.696 55 S HA 0.555 5.025 4.470 -0.000 0.000 0.234 55 S C 0.789 175.375 174.600 -0.023 0.000 1.077 55 S CA 1.078 59.270 58.200 -0.013 0.000 1.108 55 S CB 0.571 63.766 63.200 -0.008 0.000 1.942 55 S HN 2.143 nan 8.310 nan 0.000 0.466 56 G N 0.542 109.328 108.800 -0.024 0.000 5.310 56 G HA2 0.277 4.237 3.960 -0.000 0.000 0.203 56 G HA3 0.277 4.237 3.960 -0.000 0.000 0.203 56 G C -0.722 174.165 174.900 -0.021 0.000 0.800 56 G CA -0.462 44.620 45.100 -0.030 0.000 0.754 56 G HN 0.369 nan 8.290 nan 0.000 0.308 57 K N 1.048 121.434 120.400 -0.024 0.000 2.350 57 K HA 0.366 4.686 4.320 -0.000 0.000 0.279 57 K C -0.290 176.288 176.600 -0.037 0.000 1.027 57 K CA 0.057 56.337 56.287 -0.010 0.000 0.969 57 K CB 1.247 33.744 32.500 -0.005 0.000 0.954 57 K HN 0.096 nan 8.250 nan 0.000 0.474 58 K N 4.304 124.718 120.400 0.023 0.000 2.464 58 K HA 0.309 4.629 4.320 -0.000 0.000 0.252 58 K C -2.521 174.075 176.600 -0.006 0.000 1.000 58 K CA -1.756 54.530 56.287 -0.002 0.000 0.951 58 K CB 1.167 33.815 32.500 0.248 0.000 1.183 58 K HN 0.237 nan 8.250 nan 0.000 0.445 59 P HA 0.192 nan 4.420 nan 0.000 0.271 59 P C -0.661 176.427 177.300 -0.354 0.000 1.216 59 P CA -0.300 62.714 63.100 -0.143 0.000 0.776 59 P CB 0.652 32.280 31.700 -0.119 0.000 0.881 60 W N 0.588 121.896 121.300 0.014 0.000 4.478 60 W HA 0.343 5.003 4.660 -0.000 0.000 0.444 60 W C 1.049 177.578 176.519 0.018 0.000 3.462 60 W CA -0.309 57.043 57.345 0.011 0.000 1.138 60 W CB 0.005 29.464 29.460 -0.003 0.000 2.115 60 W HN 0.061 nan 8.180 nan 0.000 0.354 61 R N 0.851 121.599 120.500 0.413 0.000 3.653 61 R HA -0.257 4.083 4.340 -0.000 0.000 0.485 61 R C 1.014 177.449 176.300 0.225 0.000 0.840 61 R CA 1.686 57.918 56.100 0.219 0.000 1.409 61 R CB -1.739 28.648 30.300 0.145 0.000 2.089 61 R HN 0.723 nan 8.270 nan 0.000 0.482 62 Q N 0.627 120.676 119.800 0.415 0.000 2.727 62 Q HA -0.270 4.070 4.340 -0.000 0.000 0.476 62 Q C -0.585 175.526 176.000 0.185 0.000 0.480 62 Q CA 2.644 58.677 55.803 0.385 0.000 1.017 62 Q CB -0.392 28.526 28.738 0.301 0.000 1.784 62 Q HN 0.175 nan 8.270 nan 0.000 1.123 63 K N 1.027 121.496 120.400 0.115 0.000 2.319 63 K HA 0.106 4.426 4.320 -0.000 0.000 0.277 63 K C 0.392 177.029 176.600 0.062 0.000 1.111 63 K CA 1.203 57.533 56.287 0.072 0.000 1.093 63 K CB -0.265 32.258 32.500 0.038 0.000 0.910 63 K HN 0.704 nan 8.250 nan 0.000 0.452 64 G N 1.627 110.464 108.800 0.062 0.000 2.559 64 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.202 64 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.202 64 G C 0.284 175.213 174.900 0.049 0.000 0.992 64 G CA 0.022 45.151 45.100 0.048 0.000 0.764 64 G HN 0.580 nan 8.290 nan 0.000 0.525 65 T N -0.979 113.612 114.554 0.062 0.000 2.940 65 T HA 0.613 4.963 4.350 -0.000 0.000 0.288 65 T C 1.787 176.514 174.700 0.045 0.000 1.045 65 T CA 0.821 62.953 62.100 0.054 0.000 1.018 65 T CB 1.176 70.085 68.868 0.067 0.000 1.151 65 T HN 0.719 nan 8.240 nan 0.000 0.529 66 G N 1.557 110.377 108.800 0.034 0.000 2.484 66 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.215 66 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.215 66 G C 0.635 175.551 174.900 0.026 0.000 1.219 66 G CA 0.859 45.974 45.100 0.025 0.000 0.791 66 G HN 0.973 nan 8.290 nan 0.000 0.550 67 R N 0.301 120.816 120.500 0.025 0.000 2.802 67 R HA 0.372 4.712 4.340 -0.000 0.000 0.264 67 R C -0.233 176.087 176.300 0.034 0.000 0.996 67 R CA 0.485 56.598 56.100 0.022 0.000 1.123 67 R CB 0.312 30.624 30.300 0.020 0.000 0.996 67 R HN 0.188 nan 8.270 nan 0.000 0.444 68 A N 2.730 125.570 122.820 0.032 0.000 2.366 68 A HA 0.385 4.705 4.320 -0.000 0.000 0.322 68 A C 0.346 177.948 177.584 0.030 0.000 1.397 68 A CA -0.521 51.543 52.037 0.045 0.000 0.984 68 A CB 0.073 19.099 19.000 0.043 0.000 1.149 68 A HN 0.954 nan 8.150 nan 0.000 0.540 69 R N 0.982 121.514 120.500 0.053 0.000 3.596 69 R HA -0.288 4.052 4.340 -0.000 0.000 0.259 69 R C 0.812 176.803 176.300 -0.514 0.000 0.674 69 R CA 2.712 58.810 56.100 -0.003 0.000 1.213 69 R CB -1.645 28.714 30.300 0.098 0.000 0.823 69 R HN 2.026 nan 8.270 nan 0.000 0.604 70 S N -1.111 114.337 115.700 -0.420 0.000 4.064 70 S HA -0.098 4.372 4.470 -0.000 0.000 0.405 70 S C 0.944 174.941 174.600 -1.006 0.000 0.923 70 S CA 1.515 59.385 58.200 -0.551 0.000 1.172 70 S CB -1.464 61.508 63.200 -0.381 0.000 0.833 70 S HN 1.054 nan 8.310 nan 0.000 0.528 71 G N 1.131 109.542 108.800 -0.648 0.000 2.529 71 G HA2 0.080 4.040 3.960 -0.000 0.000 0.219 71 G HA3 0.080 4.040 3.960 -0.000 0.000 0.219 71 G C 0.562 175.270 174.900 -0.319 0.000 1.177 71 G CA 1.126 46.047 45.100 -0.299 0.000 0.773 71 G HN 1.531 nan 8.290 nan 0.000 0.573 72 S N -1.861 113.557 115.700 -0.469 0.000 2.564 72 S HA 0.416 4.886 4.470 -0.000 0.000 0.274 72 S C 0.023 174.132 174.600 -0.818 0.000 1.124 72 S CA -0.773 57.152 58.200 -0.459 0.000 0.869 72 S CB 1.679 64.714 63.200 -0.276 0.000 1.105 72 S HN 0.182 nan 8.310 nan 0.000 0.472 73 I N 3.250 123.433 120.570 -0.644 0.000 3.551 73 I HA 0.244 4.414 4.170 -0.000 0.000 0.307 73 I C 0.954 176.694 176.117 -0.630 0.000 1.215 73 I CA 1.112 61.965 61.300 -0.744 0.000 1.195 73 I CB -0.562 37.283 38.000 -0.258 0.000 0.998 73 I HN 0.607 nan 8.210 nan 0.000 0.510 74 K N -0.733 119.327 120.400 -0.566 0.000 2.558 74 K HA 0.203 4.523 4.320 -0.000 0.000 0.215 74 K C 0.713 177.208 176.600 -0.176 0.000 1.298 74 K CA 0.202 56.334 56.287 -0.258 0.000 1.008 74 K CB 0.443 32.844 32.500 -0.164 0.000 1.073 74 K HN 0.354 nan 8.250 nan 0.000 0.606 75 S N 1.655 117.201 115.700 -0.255 0.000 2.563 75 S HA 0.059 4.529 4.470 -0.000 0.000 0.284 75 S C -1.959 172.667 174.600 0.044 0.000 1.331 75 S CA -0.828 57.312 58.200 -0.101 0.000 1.047 75 S CB 0.614 63.748 63.200 -0.109 0.000 0.859 75 S HN -0.142 nan 8.310 nan 0.000 0.514 76 P HA -0.047 nan 4.420 nan 0.000 0.219 76 P C 0.992 178.348 177.300 0.093 0.000 1.146 76 P CA 0.746 63.868 63.100 0.038 0.000 0.808 76 P CB -0.108 31.579 31.700 -0.022 0.000 0.779 77 I N -3.542 117.106 120.570 0.131 0.000 3.444 77 I HA -0.047 4.123 4.170 -0.000 0.000 0.287 77 I C 1.103 177.333 176.117 0.188 0.000 1.302 77 I CA 0.185 61.568 61.300 0.137 0.000 1.368 77 I CB -1.280 36.806 38.000 0.142 0.000 1.048 77 I HN 0.092 nan 8.210 nan 0.000 0.487 78 W N 2.385 123.661 121.300 -0.041 0.000 2.415 78 W HA 0.257 4.917 4.660 -0.000 0.000 0.355 78 W C 1.249 177.748 176.519 -0.033 0.000 1.161 78 W CA -0.642 56.677 57.345 -0.043 0.000 1.315 78 W CB 1.649 31.078 29.460 -0.051 0.000 1.261 78 W HN -0.036 nan 8.180 nan 0.000 0.636 79 R N 0.432 120.889 120.500 -0.071 0.000 2.847 79 R HA 0.010 4.350 4.340 -0.000 0.000 0.157 79 R C 0.226 176.595 176.300 0.116 0.000 0.803 79 R CA 0.466 56.557 56.100 -0.015 0.000 1.442 79 R CB -0.562 29.674 30.300 -0.106 0.000 0.748 79 R HN 0.523 nan 8.270 nan 0.000 0.554 80 S N -0.001 115.747 115.700 0.080 0.000 4.130 80 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 80 S C 0.278 174.939 174.600 0.102 0.000 0.681 80 S CA 0.775 59.031 58.200 0.093 0.000 1.328 80 S CB -1.883 61.386 63.200 0.115 0.000 1.885 80 S HN 1.056 nan 8.310 nan 0.000 0.366 81 G N 1.557 110.396 108.800 0.065 0.000 3.016 81 G HA2 0.323 4.283 3.960 -0.000 0.000 0.518 81 G HA3 0.323 4.283 3.960 -0.000 0.000 0.518 81 G C 0.532 175.463 174.900 0.051 0.000 1.586 81 G CA 0.010 45.139 45.100 0.047 0.000 1.051 81 G HN 2.401 nan 8.290 nan 0.000 0.572 82 G N -1.431 107.383 108.800 0.023 0.000 2.614 82 G HA2 0.334 4.294 3.960 -0.000 0.000 0.223 82 G HA3 0.334 4.294 3.960 -0.000 0.000 0.223 82 G C -0.186 174.711 174.900 -0.005 0.000 1.171 82 G CA 0.165 45.269 45.100 0.005 0.000 0.938 82 G HN 1.778 nan 8.290 nan 0.000 0.561 83 V N 1.106 121.013 119.914 -0.011 0.000 2.614 83 V HA 0.330 4.450 4.120 -0.000 0.000 0.291 83 V C 1.889 177.941 176.094 -0.069 0.000 1.049 83 V CA 0.856 63.149 62.300 -0.011 0.000 1.038 83 V CB 1.029 32.860 31.823 0.012 0.000 0.980 83 V HN 0.597 nan 8.190 nan 0.000 0.481 84 T N 3.213 117.710 114.554 -0.096 0.000 2.732 84 T HA -0.017 4.333 4.350 -0.000 0.000 0.261 84 T C 0.676 175.029 174.700 -0.578 0.000 1.040 84 T CA 1.675 63.573 62.100 -0.338 0.000 1.145 84 T CB -0.209 68.476 68.868 -0.305 0.000 0.866 84 T HN 0.503 nan 8.240 nan 0.000 0.427 85 F N 1.445 121.404 119.950 0.014 0.000 2.881 85 F HA 0.626 5.153 4.527 0.000 0.000 0.343 85 F C 0.773 176.580 175.800 0.012 0.000 1.233 85 F CA -1.529 56.478 58.000 0.012 0.000 1.262 85 F CB -0.369 38.638 39.000 0.012 0.000 0.980 85 F HN 0.060 nan 8.300 nan 0.000 0.506 86 A N 1.419 124.296 122.820 0.094 0.000 2.600 86 A HA 0.303 4.623 4.320 -0.000 0.000 0.253 86 A C 0.797 178.429 177.584 0.081 0.000 0.997 86 A CA 0.531 52.611 52.037 0.071 0.000 0.820 86 A CB -0.495 18.523 19.000 0.030 0.000 0.888 86 A HN 0.523 nan 8.150 nan 0.000 0.508 87 A N 4.823 127.689 122.820 0.076 0.000 2.363 87 A HA 0.576 4.896 4.320 -0.000 0.000 0.270 87 A C 0.812 178.419 177.584 0.039 0.000 1.121 87 A CA -0.617 51.456 52.037 0.060 0.000 0.800 87 A CB 0.277 19.312 19.000 0.057 0.000 1.052 87 A HN 0.859 nan 8.150 nan 0.000 0.493 88 R N 1.213 121.728 120.500 0.026 0.000 2.574 88 R HA 0.365 4.705 4.340 -0.000 0.000 0.266 88 R C -2.592 173.712 176.300 0.007 0.000 1.157 88 R CA -2.185 53.923 56.100 0.014 0.000 1.187 88 R CB -1.143 29.161 30.300 0.008 0.000 1.179 88 R HN 0.408 nan 8.270 nan 0.000 0.600 89 P HA -0.054 nan 4.420 nan 0.000 0.263 89 P C -0.555 176.725 177.300 -0.032 0.000 1.175 89 P CA 0.492 63.591 63.100 -0.002 0.000 0.761 89 P CB 0.414 32.112 31.700 -0.002 0.000 0.794 90 Q N 2.253 122.022 119.800 -0.051 0.000 2.342 90 Q HA 0.463 4.803 4.340 -0.000 0.000 0.267 90 Q C -1.523 174.292 176.000 -0.309 0.000 1.038 90 Q CA -0.604 55.088 55.803 -0.184 0.000 0.832 90 Q CB 1.344 29.967 28.738 -0.192 0.000 1.323 90 Q HN 0.280 nan 8.270 nan 0.000 0.448 91 D N 1.051 121.219 120.400 -0.386 0.000 2.492 91 D HA 0.274 4.914 4.640 -0.000 0.000 0.248 91 D C -0.699 175.376 176.300 -0.375 0.000 1.101 91 D CA -0.330 53.498 54.000 -0.287 0.000 0.840 91 D CB 0.726 41.452 40.800 -0.124 0.000 1.209 91 D HN 0.734 nan 8.370 nan 0.000 0.524 92 H N 0.890 119.957 119.070 -0.005 0.000 2.594 92 H HA 0.328 4.884 4.556 -0.000 0.000 0.279 92 H C 0.178 175.500 175.328 -0.009 0.000 1.042 92 H CA -0.365 55.681 56.048 -0.004 0.000 1.177 92 H CB 0.398 30.161 29.762 0.002 0.000 1.524 92 H HN 0.158 nan 8.280 nan 0.000 0.537 93 S N 2.919 118.658 115.700 0.065 0.000 2.555 93 S HA -0.027 4.443 4.470 -0.000 0.000 0.293 93 S C 0.467 175.076 174.600 0.015 0.000 1.248 93 S CA -0.157 58.059 58.200 0.025 0.000 1.096 93 S CB 0.358 63.554 63.200 -0.008 0.000 0.881 93 S HN 0.335 nan 8.310 nan 0.000 0.498 94 Q N 2.461 122.271 119.800 0.016 0.000 2.317 94 Q HA 0.171 4.511 4.340 -0.000 0.000 0.229 94 Q C 1.394 177.393 176.000 -0.002 0.000 0.984 94 Q CA -0.415 55.396 55.803 0.013 0.000 0.911 94 Q CB 0.635 29.386 28.738 0.022 0.000 1.217 94 Q HN 0.646 nan 8.270 nan 0.000 0.501 95 K N 0.451 120.851 120.400 0.000 0.000 2.026 95 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 95 K C -0.165 176.429 176.600 -0.011 0.000 1.048 95 K CA 0.789 57.071 56.287 -0.008 0.000 0.929 95 K CB 0.082 32.581 32.500 -0.002 0.000 0.713 95 K HN 0.429 nan 8.250 nan 0.000 0.439 96 V N 2.293 122.212 119.914 0.008 0.000 4.438 96 V HA -0.201 3.919 4.120 -0.000 0.000 0.425 96 V C -0.422 175.687 176.094 0.025 0.000 0.682 96 V CA 0.468 62.785 62.300 0.027 0.000 1.725 96 V CB -1.553 30.274 31.823 0.006 0.000 2.088 96 V HN 0.581 nan 8.190 nan 0.000 0.484 97 N N 4.216 122.941 118.700 0.043 0.000 2.434 97 N HA 0.008 4.748 4.740 -0.000 0.000 0.268 97 N C 0.449 175.997 175.510 0.063 0.000 1.256 97 N CA 0.193 53.267 53.050 0.040 0.000 0.914 97 N CB 0.663 39.173 38.487 0.039 0.000 1.088 97 N HN 0.796 nan 8.380 nan 0.000 0.478 98 K N 4.125 124.548 120.400 0.037 0.000 2.021 98 K HA -0.032 4.288 4.320 -0.000 0.000 0.238 98 K C 0.501 177.148 176.600 0.079 0.000 1.149 98 K CA 0.440 56.756 56.287 0.049 0.000 1.105 98 K CB -0.025 32.476 32.500 0.001 0.000 1.246 98 K HN 0.740 nan 8.250 nan 0.000 0.307 99 K N 2.106 122.580 120.400 0.123 0.000 1.077 99 K HA -0.047 4.273 4.320 -0.000 0.000 0.067 99 K C 0.697 177.344 176.600 0.078 0.000 2.440 99 K CA 0.156 56.497 56.287 0.090 0.000 0.996 99 K CB -0.630 31.902 32.500 0.053 0.000 2.722 99 K HN 0.426 nan 8.250 nan 0.000 0.324 100 M N 0.728 120.379 119.600 0.084 0.000 2.556 100 M HA 0.083 4.563 4.480 -0.000 0.000 0.245 100 M C 1.442 177.794 176.300 0.087 0.000 1.128 100 M CA 0.688 56.025 55.300 0.061 0.000 1.069 100 M CB 0.022 32.653 32.600 0.052 0.000 1.469 100 M HN 0.293 nan 8.290 nan 0.000 0.494 101 Y N 0.954 121.263 120.300 0.015 0.000 2.365 101 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 101 Y C 2.155 178.067 175.900 0.021 0.000 1.119 101 Y CA 1.296 59.411 58.100 0.025 0.000 1.203 101 Y CB 0.087 38.565 38.460 0.029 0.000 1.026 101 Y HN -0.018 nan 8.280 nan 0.000 0.549 102 R N -0.095 120.398 120.500 -0.010 0.000 2.052 102 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 102 R C 2.618 178.843 176.300 -0.126 0.000 1.145 102 R CA 1.127 57.162 56.100 -0.108 0.000 0.952 102 R CB -1.041 29.290 30.300 0.052 0.000 0.847 102 R HN 0.454 nan 8.270 nan 0.000 0.431 103 G N 0.321 109.090 108.800 -0.052 0.000 2.532 103 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.222 103 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.222 103 G C 1.301 176.157 174.900 -0.074 0.000 1.102 103 G CA 1.092 46.163 45.100 -0.049 0.000 0.742 103 G HN 0.444 nan 8.290 nan 0.000 0.577 104 A N -0.130 122.626 122.820 -0.106 0.000 1.973 104 A HA 0.375 4.695 4.320 -0.000 0.000 0.210 104 A C 2.134 179.632 177.584 -0.143 0.000 1.200 104 A CA 0.439 52.416 52.037 -0.100 0.000 0.707 104 A CB -0.283 18.672 19.000 -0.076 0.000 0.862 104 A HN 0.261 nan 8.150 nan 0.000 0.461 105 L N 0.246 121.307 121.223 -0.269 0.000 2.189 105 L HA -0.194 4.146 4.340 -0.000 0.000 0.214 105 L C 1.912 178.657 176.870 -0.208 0.000 1.097 105 L CA 2.040 56.705 54.840 -0.292 0.000 0.764 105 L CB -0.640 41.139 42.059 -0.468 0.000 0.900 105 L HN 0.443 nan 8.230 nan 0.000 0.436 106 K N -1.080 119.207 120.400 -0.189 0.000 2.031 106 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 106 K C 2.101 178.594 176.600 -0.178 0.000 1.049 106 K CA 1.434 57.592 56.287 -0.215 0.000 0.939 106 K CB -0.080 32.320 32.500 -0.167 0.000 0.717 106 K HN 0.157 nan 8.250 nan 0.000 0.438 107 S N 1.110 116.773 115.700 -0.061 0.000 2.428 107 S HA 0.001 4.471 4.470 -0.000 0.000 0.230 107 S C 1.658 176.329 174.600 0.118 0.000 1.014 107 S CA 0.511 58.753 58.200 0.071 0.000 0.957 107 S CB -0.021 63.288 63.200 0.181 0.000 0.784 107 S HN 0.242 nan 8.310 nan 0.000 0.499 108 I N 0.889 121.498 120.570 0.065 0.000 3.291 108 I HA 0.048 4.218 4.170 -0.000 0.000 0.279 108 I C 1.316 177.403 176.117 -0.051 0.000 1.294 108 I CA 0.814 62.152 61.300 0.063 0.000 1.428 108 I CB -0.095 37.927 38.000 0.037 0.000 1.070 108 I HN 0.243 nan 8.210 nan 0.000 0.478 109 L N -0.780 120.366 121.223 -0.128 0.000 2.467 109 L HA 0.157 4.497 4.340 -0.000 0.000 0.213 109 L C 2.410 179.146 176.870 -0.223 0.000 1.053 109 L CA 1.091 55.819 54.840 -0.185 0.000 0.847 109 L CB -0.159 41.726 42.059 -0.290 0.000 1.075 109 L HN -0.061 nan 8.230 nan 0.000 0.479 110 S N -0.291 115.237 115.700 -0.286 0.000 2.355 110 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 110 S C 1.763 176.310 174.600 -0.090 0.000 1.031 110 S CA 1.216 59.304 58.200 -0.187 0.000 0.993 110 S CB -0.226 62.881 63.200 -0.156 0.000 0.859 110 S HN 0.397 nan 8.310 nan 0.000 0.453 111 E N 1.168 121.272 120.200 -0.160 0.000 2.204 111 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 111 E C 1.807 178.297 176.600 -0.184 0.000 0.990 111 E CA 0.384 56.628 56.400 -0.259 0.000 0.821 111 E CB -0.267 29.049 29.700 -0.641 0.000 0.750 111 E HN 0.312 nan 8.360 nan 0.000 0.477 112 L N 0.442 121.590 121.223 -0.125 0.000 2.362 112 L HA -0.060 4.280 4.340 -0.000 0.000 0.219 112 L C 2.113 178.981 176.870 -0.004 0.000 1.134 112 L CA 0.863 55.666 54.840 -0.062 0.000 0.807 112 L CB -0.225 41.811 42.059 -0.039 0.000 0.927 112 L HN 0.024 nan 8.230 nan 0.000 0.447 113 V N -0.956 118.978 119.914 0.034 0.000 3.263 113 V HA -0.019 4.101 4.120 -0.000 0.000 0.248 113 V C 2.500 178.615 176.094 0.034 0.000 1.145 113 V CA 0.461 62.814 62.300 0.088 0.000 1.107 113 V CB 0.106 32.083 31.823 0.257 0.000 0.797 113 V HN 0.366 nan 8.190 nan 0.000 0.467 114 R N -0.304 120.196 120.500 -0.000 0.000 2.066 114 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 114 R C 1.471 177.750 176.300 -0.035 0.000 1.131 114 R CA 1.067 57.155 56.100 -0.021 0.000 0.955 114 R CB -0.156 30.113 30.300 -0.051 0.000 0.851 114 R HN 0.361 nan 8.270 nan 0.000 0.432 115 Q N 1.566 121.333 119.800 -0.055 0.000 2.292 115 Q HA -0.032 4.308 4.340 -0.000 0.000 0.247 115 Q C -0.616 175.365 176.000 -0.032 0.000 0.911 115 Q CA 0.369 56.142 55.803 -0.050 0.000 0.948 115 Q CB -0.250 28.446 28.738 -0.070 0.000 1.093 115 Q HN 0.408 nan 8.270 nan 0.000 0.428 116 D N -1.262 119.125 120.400 -0.021 0.000 2.793 116 D HA -0.266 4.374 4.640 -0.000 0.000 0.228 116 D C 0.615 176.906 176.300 -0.015 0.000 1.168 116 D CA 0.876 54.867 54.000 -0.016 0.000 0.650 116 D CB -0.925 39.863 40.800 -0.019 0.000 1.052 116 D HN 0.188 nan 8.370 nan 0.000 0.420 117 R N -1.263 119.229 120.500 -0.012 0.000 2.299 117 R HA 0.303 4.643 4.340 -0.000 0.000 0.197 117 R C 0.356 176.657 176.300 0.001 0.000 0.971 117 R CA -0.061 56.035 56.100 -0.006 0.000 1.030 117 R CB 0.083 30.379 30.300 -0.007 0.000 0.932 117 R HN 0.349 nan 8.270 nan 0.000 0.477 118 L N 1.832 123.059 121.223 0.005 0.000 2.264 118 L HA 0.390 4.730 4.340 -0.000 0.000 0.287 118 L C -0.663 176.197 176.870 -0.016 0.000 1.039 118 L CA -0.608 54.239 54.840 0.012 0.000 0.829 118 L CB 1.117 43.211 42.059 0.057 0.000 1.211 118 L HN 0.090 nan 8.230 nan 0.000 0.427 119 I N 3.940 124.489 120.570 -0.035 0.000 2.337 119 I HA 0.441 4.611 4.170 -0.000 0.000 0.285 119 I C -0.375 175.694 176.117 -0.080 0.000 1.041 119 I CA -0.730 60.530 61.300 -0.066 0.000 1.199 119 I CB 1.409 39.355 38.000 -0.090 0.000 1.370 119 I HN 0.338 nan 8.210 nan 0.000 0.470 120 V N 7.989 127.858 119.914 -0.075 0.000 2.583 120 V HA 0.569 4.689 4.120 -0.000 0.000 0.287 120 V C 0.049 176.089 176.094 -0.090 0.000 1.051 120 V CA -0.071 62.185 62.300 -0.073 0.000 1.010 120 V CB 1.573 33.351 31.823 -0.075 0.000 0.988 120 V HN 0.666 nan 8.190 nan 0.000 0.478 121 V N 3.522 123.388 119.914 -0.079 0.000 2.524 121 V HA 0.531 4.651 4.120 -0.000 0.000 0.297 121 V C -0.168 175.931 176.094 0.008 0.000 1.035 121 V CA -0.846 61.406 62.300 -0.079 0.000 0.867 121 V CB 1.450 33.139 31.823 -0.222 0.000 1.004 121 V HN 0.980 nan 8.190 nan 0.000 0.426 122 E N 4.962 125.170 120.200 0.013 0.000 2.406 122 E HA 0.063 4.413 4.350 -0.000 0.000 0.247 122 E C 0.155 176.803 176.600 0.080 0.000 1.160 122 E CA 0.334 56.754 56.400 0.035 0.000 0.950 122 E CB 0.015 29.727 29.700 0.019 0.000 0.993 122 E HN 0.872 nan 8.360 nan 0.000 0.472 123 K N 4.020 124.475 120.400 0.092 0.000 6.402 123 K HA -0.224 4.096 4.320 -0.000 0.000 0.650 123 K C -2.062 174.657 176.600 0.198 0.000 1.670 123 K CA 0.651 57.001 56.287 0.106 0.000 1.619 123 K CB -0.917 31.622 32.500 0.066 0.000 1.825 123 K HN 0.552 nan 8.250 nan 0.000 0.338 124 F N 4.055 124.007 119.950 0.004 0.000 3.051 124 F HA 0.406 4.933 4.527 -0.000 0.000 0.363 124 F C -0.439 175.365 175.800 0.007 0.000 1.257 124 F CA -0.154 57.848 58.000 0.004 0.000 1.126 124 F CB 1.528 40.528 39.000 0.001 0.000 1.476 124 F HN 0.383 nan 8.300 nan 0.000 0.576 125 S N 2.486 117.966 115.700 -0.366 0.000 4.094 125 S HA 0.874 5.344 4.470 -0.000 0.000 0.236 125 S C -1.127 173.219 174.600 -0.423 0.000 1.056 125 S CA -0.483 57.545 58.200 -0.285 0.000 1.564 125 S CB 1.661 64.791 63.200 -0.116 0.000 1.097 125 S HN 0.475 nan 8.310 nan 0.000 0.734 126 V N 0.450 120.227 119.914 -0.228 0.000 3.252 126 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 126 V C -0.850 175.184 176.094 -0.100 0.000 1.661 126 V CA -0.694 61.491 62.300 -0.191 0.000 1.030 126 V CB 1.699 33.417 31.823 -0.176 0.000 1.131 126 V HN 0.943 nan 8.190 nan 0.000 0.480 127 E N 2.108 122.263 120.200 -0.075 0.000 3.798 127 E HA 0.467 4.817 4.350 -0.000 0.000 0.565 127 E C 0.338 176.923 176.600 -0.025 0.000 0.242 127 E CA 0.485 56.858 56.400 -0.045 0.000 3.433 127 E CB -0.096 29.582 29.700 -0.037 0.000 2.362 127 E HN 1.024 nan 8.360 nan 0.000 0.333 128 A N 0.542 123.352 122.820 -0.016 0.000 2.263 128 A HA 0.492 4.812 4.320 -0.000 0.000 0.318 128 A C -2.343 175.241 177.584 0.001 0.000 1.111 128 A CA -1.781 50.254 52.037 -0.004 0.000 0.901 128 A CB -0.166 18.831 19.000 -0.004 0.000 1.280 128 A HN 0.243 nan 8.150 nan 0.000 0.503 129 P HA 0.015 nan 4.420 nan 0.000 0.251 129 P C -0.971 176.331 177.300 0.004 0.000 1.154 129 P CA 1.028 64.136 63.100 0.014 0.000 0.805 129 P CB -0.045 31.665 31.700 0.017 0.000 0.759 130 K N 2.079 122.480 120.400 0.001 0.000 2.764 130 K HA 0.173 4.493 4.320 -0.000 0.000 0.239 130 K C 0.214 176.809 176.600 -0.008 0.000 1.048 130 K CA -0.181 56.103 56.287 -0.005 0.000 1.057 130 K CB 0.827 33.322 32.500 -0.008 0.000 1.251 130 K HN 0.252 nan 8.250 nan 0.000 0.524 131 T N -1.501 113.047 114.554 -0.011 0.000 3.330 131 T HA 0.201 4.551 4.350 -0.000 0.000 0.249 131 T C 0.779 175.467 174.700 -0.021 0.000 0.980 131 T CA 0.004 62.092 62.100 -0.019 0.000 0.920 131 T CB 0.092 68.944 68.868 -0.028 0.000 1.065 131 T HN 0.536 nan 8.240 nan 0.000 0.588 132 K N -0.344 120.048 120.400 -0.013 0.000 2.648 132 K HA 0.262 4.582 4.320 -0.000 0.000 0.194 132 K C 1.127 177.724 176.600 -0.004 0.000 1.721 132 K CA -0.080 56.201 56.287 -0.010 0.000 1.183 132 K CB 0.001 32.495 32.500 -0.010 0.000 1.618 132 K HN 0.326 nan 8.250 nan 0.000 0.595 133 L N 1.448 122.669 121.223 -0.004 0.000 2.116 133 L HA 0.084 4.424 4.340 -0.000 0.000 0.200 133 L C 2.109 178.979 176.870 -0.001 0.000 1.084 133 L CA 0.732 55.570 54.840 -0.003 0.000 0.766 133 L CB -0.182 41.873 42.059 -0.006 0.000 0.930 133 L HN 0.242 nan 8.230 nan 0.000 0.453 134 L N 0.467 121.687 121.223 -0.004 0.000 2.349 134 L HA -0.088 4.252 4.340 -0.000 0.000 0.220 134 L C 2.227 179.105 176.870 0.014 0.000 1.130 134 L CA 1.831 56.670 54.840 -0.001 0.000 0.791 134 L CB -0.772 41.281 42.059 -0.009 0.000 0.918 134 L HN 0.324 nan 8.230 nan 0.000 0.444 135 A N -1.220 121.606 122.820 0.009 0.000 1.855 135 A HA -0.086 4.234 4.320 -0.000 0.000 0.213 135 A C 1.864 179.461 177.584 0.021 0.000 1.195 135 A CA 0.921 52.966 52.037 0.014 0.000 0.610 135 A CB -0.399 18.601 19.000 0.001 0.000 0.837 135 A HN 0.505 nan 8.150 nan 0.000 0.444 136 Q N -0.621 119.188 119.800 0.016 0.000 2.329 136 Q HA 0.073 4.413 4.340 -0.000 0.000 0.208 136 Q C 0.930 176.946 176.000 0.025 0.000 0.934 136 Q CA 0.663 56.477 55.803 0.019 0.000 0.951 136 Q CB 0.335 29.080 28.738 0.012 0.000 1.017 136 Q HN 0.576 nan 8.270 nan 0.000 0.490 137 K N -0.059 120.360 120.400 0.032 0.000 2.335 137 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 137 K C 1.621 178.268 176.600 0.079 0.000 1.058 137 K CA 0.258 56.572 56.287 0.045 0.000 0.988 137 K CB 0.401 32.917 32.500 0.028 0.000 0.880 137 K HN 0.105 nan 8.250 nan 0.000 0.513 138 L N 0.883 122.151 121.223 0.076 0.000 2.162 138 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 138 L C 1.846 178.754 176.870 0.064 0.000 1.086 138 L CA 1.049 55.945 54.840 0.093 0.000 0.778 138 L CB -0.347 41.761 42.059 0.082 0.000 0.928 138 L HN 0.124 nan 8.230 nan 0.000 0.446 139 K N -0.718 119.710 120.400 0.046 0.000 2.442 139 K HA -0.119 4.201 4.320 -0.000 0.000 0.198 139 K C 1.013 177.632 176.600 0.032 0.000 1.042 139 K CA 1.119 57.426 56.287 0.033 0.000 0.958 139 K CB -0.179 32.337 32.500 0.026 0.000 0.766 139 K HN 0.142 nan 8.250 nan 0.000 0.474 140 D N 1.641 122.068 120.400 0.044 0.000 2.084 140 D HA -0.112 4.528 4.640 -0.000 0.000 0.194 140 D C 1.593 177.917 176.300 0.040 0.000 0.990 140 D CA 1.510 55.537 54.000 0.045 0.000 0.826 140 D CB -0.130 40.706 40.800 0.061 0.000 0.971 140 D HN 0.261 nan 8.370 nan 0.000 0.453 141 M N -0.247 119.382 119.600 0.049 0.000 2.630 141 M HA 0.204 4.684 4.480 -0.000 0.000 0.254 141 M C 0.759 177.059 176.300 0.000 0.000 1.092 141 M CA 0.459 55.767 55.300 0.012 0.000 1.087 141 M CB 0.034 32.623 32.600 -0.019 0.000 1.453 141 M HN 0.061 nan 8.290 nan 0.000 0.509 142 A N -0.158 122.671 122.820 0.014 0.000 3.002 142 A HA -0.119 4.201 4.320 -0.000 0.000 0.272 142 A C -0.450 177.138 177.584 0.007 0.000 1.421 142 A CA 0.029 52.071 52.037 0.009 0.000 0.766 142 A CB -2.382 16.619 19.000 0.002 0.000 1.034 142 A HN 0.325 nan 8.150 nan 0.000 0.541 143 L N 0.078 121.310 121.223 0.015 0.000 2.334 143 L HA 0.795 5.135 4.340 -0.000 0.000 0.273 143 L C 0.467 177.355 176.870 0.030 0.000 1.013 143 L CA 0.333 55.184 54.840 0.018 0.000 0.816 143 L CB 1.677 43.746 42.059 0.015 0.000 1.278 143 L HN 0.663 nan 8.230 nan 0.000 0.431 144 E N -0.479 119.740 120.200 0.031 0.000 2.404 144 E HA 0.407 4.757 4.350 -0.000 0.000 0.264 144 E C -1.099 175.535 176.600 0.057 0.000 0.946 144 E CA -0.831 55.591 56.400 0.036 0.000 0.806 144 E CB 0.862 30.572 29.700 0.017 0.000 1.334 144 E HN 0.417 nan 8.360 nan 0.000 0.429 145 D N -0.098 120.333 120.400 0.051 0.000 2.720 145 D HA -0.133 4.507 4.640 -0.000 0.000 0.229 145 D C -0.676 175.782 176.300 0.263 0.000 1.198 145 D CA 0.594 54.639 54.000 0.075 0.000 0.639 145 D CB -1.188 39.607 40.800 -0.008 0.000 1.003 145 D HN 0.269 nan 8.370 nan 0.000 0.411 146 V N 1.287 121.345 119.914 0.239 0.000 2.649 146 V HA 0.063 4.183 4.120 -0.000 0.000 0.292 146 V C 1.434 177.637 176.094 0.181 0.000 1.055 146 V CA -0.461 61.951 62.300 0.186 0.000 1.023 146 V CB 1.974 33.862 31.823 0.109 0.000 0.992 146 V HN 0.219 nan 8.190 nan 0.000 0.480 147 L N 4.840 126.065 121.223 0.003 0.000 2.276 147 L HA 0.360 4.700 4.340 -0.000 0.000 0.194 147 L C 0.415 177.183 176.870 -0.169 0.000 1.099 147 L CA 1.030 55.714 54.840 -0.259 0.000 0.800 147 L CB 0.145 42.037 42.059 -0.278 0.000 0.994 147 L HN 0.582 nan 8.230 nan 0.000 0.475 148 I N 1.271 121.797 120.570 -0.074 0.000 7.624 148 I HA -0.202 3.968 4.170 -0.000 0.000 0.126 148 I C -0.465 175.628 176.117 -0.040 0.000 1.843 148 I CA 0.553 61.834 61.300 -0.031 0.000 2.037 148 I CB -1.098 36.875 38.000 -0.045 0.000 3.685 148 I HN 0.358 nan 8.210 nan 0.000 0.169 149 I N 7.119 127.690 120.570 0.003 0.000 2.586 149 I HA 0.411 4.581 4.170 -0.000 0.000 0.281 149 I C 0.637 176.782 176.117 0.045 0.000 1.145 149 I CA 0.117 61.426 61.300 0.014 0.000 1.073 149 I CB 1.452 39.451 38.000 -0.002 0.000 1.238 149 I HN 0.754 nan 8.210 nan 0.000 0.461 150 T N 2.365 116.954 114.554 0.058 0.000 4.030 150 T HA 0.544 4.894 4.350 -0.000 0.000 0.282 150 T C 1.014 175.750 174.700 0.060 0.000 1.102 150 T CA 0.463 62.604 62.100 0.069 0.000 1.138 150 T CB 0.512 69.423 68.868 0.073 0.000 2.308 150 T HN 0.596 nan 8.240 nan 0.000 0.456 151 G N -1.501 107.334 108.800 0.057 0.000 2.797 151 G HA2 0.319 4.279 3.960 -0.000 0.000 0.209 151 G HA3 0.319 4.279 3.960 -0.000 0.000 0.209 151 G C 0.850 175.778 174.900 0.047 0.000 1.080 151 G CA 0.565 45.694 45.100 0.049 0.000 0.897 151 G HN 0.717 nan 8.290 nan 0.000 0.641 152 E N -0.683 119.547 120.200 0.051 0.000 2.626 152 E HA 0.148 4.498 4.350 -0.000 0.000 0.194 152 E C 0.145 176.782 176.600 0.063 0.000 0.950 152 E CA -0.254 56.174 56.400 0.046 0.000 1.583 152 E CB 0.969 30.687 29.700 0.030 0.000 1.881 152 E HN 0.093 nan 8.360 nan 0.000 0.979 153 L N 3.452 124.721 121.223 0.076 0.000 2.277 153 L HA -0.172 4.168 4.340 -0.000 0.000 0.461 153 L C -1.292 175.636 176.870 0.097 0.000 1.003 153 L CA 0.604 55.512 54.840 0.113 0.000 1.248 153 L CB 0.016 42.194 42.059 0.197 0.000 1.025 153 L HN 0.374 nan 8.230 nan 0.000 0.523 154 D N 3.664 124.114 120.400 0.083 0.000 2.302 154 D HA 0.124 4.764 4.640 -0.000 0.000 0.248 154 D C 0.385 176.736 176.300 0.085 0.000 1.094 154 D CA -0.457 53.574 54.000 0.053 0.000 0.897 154 D CB 1.118 41.937 40.800 0.031 0.000 1.200 154 D HN 0.567 nan 8.370 nan 0.000 0.429 155 E N 0.643 120.850 120.200 0.012 0.000 2.888 155 E HA -0.060 4.290 4.350 -0.000 0.000 0.271 155 E C -0.155 176.477 176.600 0.054 0.000 1.527 155 E CA 0.021 56.418 56.400 -0.004 0.000 1.700 155 E CB -0.255 29.380 29.700 -0.108 0.000 1.410 155 E HN 0.385 nan 8.360 nan 0.000 0.445 156 N N -0.628 118.124 118.700 0.086 0.000 2.559 156 N HA -0.011 4.729 4.740 -0.000 0.000 0.247 156 N C 1.278 176.829 175.510 0.068 0.000 1.063 156 N CA 0.408 53.493 53.050 0.058 0.000 0.876 156 N CB 0.105 38.608 38.487 0.025 0.000 1.608 156 N HN 0.298 nan 8.380 nan 0.000 0.467 157 L N -0.737 120.530 121.223 0.073 0.000 2.179 157 L HA 0.356 4.696 4.340 -0.000 0.000 0.208 157 L C 1.862 178.782 176.870 0.083 0.000 1.096 157 L CA 1.371 56.240 54.840 0.049 0.000 0.779 157 L CB -1.092 40.978 42.059 0.019 0.000 0.922 157 L HN -0.003 nan 8.230 nan 0.000 0.443 158 F N 0.393 120.341 119.950 -0.004 0.000 2.161 158 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 158 F C 2.059 177.861 175.800 0.003 0.000 1.089 158 F CA 1.526 59.528 58.000 0.002 0.000 1.282 158 F CB -0.154 38.847 39.000 0.003 0.000 1.010 158 F HN 0.201 nan 8.300 nan 0.000 0.485 159 L N -0.531 120.843 121.223 0.253 0.000 2.465 159 L HA 0.211 4.551 4.340 -0.000 0.000 0.224 159 L C 1.044 177.961 176.870 0.079 0.000 1.145 159 L CA 0.759 55.694 54.840 0.158 0.000 0.834 159 L CB -1.372 40.746 42.059 0.099 0.000 0.944 159 L HN 0.102 nan 8.230 nan 0.000 0.451 160 A N -2.340 120.509 122.820 0.049 0.000 2.352 160 A HA 0.720 5.040 4.320 -0.000 0.000 0.299 160 A C 1.288 178.857 177.584 -0.025 0.000 1.160 160 A CA -0.023 52.019 52.037 0.009 0.000 0.933 160 A CB 0.590 19.593 19.000 0.003 0.000 1.387 160 A HN 0.782 nan 8.150 nan 0.000 0.487 161 A N -1.509 121.294 122.820 -0.029 0.000 3.413 161 A HA -0.225 4.095 4.320 -0.000 0.000 0.268 161 A C 1.669 179.224 177.584 -0.049 0.000 1.128 161 A CA 1.994 54.007 52.037 -0.041 0.000 1.062 161 A CB -1.927 17.038 19.000 -0.058 0.000 1.121 161 A HN 0.803 nan 8.150 nan 0.000 0.895 162 R N -0.503 119.972 120.500 -0.041 0.000 2.054 162 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 162 R C 1.697 177.983 176.300 -0.024 0.000 1.176 162 R CA 1.096 57.180 56.100 -0.026 0.000 0.934 162 R CB -0.492 29.809 30.300 0.003 0.000 0.828 162 R HN 0.713 nan 8.270 nan 0.000 0.441 163 N N 0.794 119.471 118.700 -0.037 0.000 2.651 163 N HA -0.087 4.653 4.740 -0.000 0.000 0.193 163 N C -0.213 175.192 175.510 -0.176 0.000 1.149 163 N CA 0.036 53.037 53.050 -0.082 0.000 0.933 163 N CB 0.122 38.568 38.487 -0.069 0.000 0.974 163 N HN 0.007 nan 8.380 nan 0.000 0.448 164 L N 1.847 123.001 121.223 -0.116 0.000 2.260 164 L HA 0.080 4.420 4.340 -0.000 0.000 0.289 164 L C 1.164 178.004 176.870 -0.050 0.000 1.057 164 L CA -0.003 54.764 54.840 -0.122 0.000 0.811 164 L CB 0.679 42.710 42.059 -0.047 0.000 1.184 164 L HN 0.162 nan 8.230 nan 0.000 0.429 165 H N 4.187 123.268 119.070 0.017 0.000 2.419 165 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 165 H C 1.000 176.351 175.328 0.038 0.000 1.044 165 H CA 1.530 57.589 56.048 0.018 0.000 1.178 165 H CB 0.082 29.844 29.762 -0.000 0.000 1.407 165 H HN 0.328 nan 8.280 nan 0.000 0.574 166 K N 0.767 121.276 120.400 0.182 0.000 2.633 166 K HA 0.026 4.346 4.320 -0.000 0.000 0.193 166 K C -0.123 176.601 176.600 0.207 0.000 1.033 166 K CA 0.076 56.431 56.287 0.113 0.000 0.980 166 K CB -0.400 32.132 32.500 0.053 0.000 0.800 166 K HN 0.026 nan 8.250 nan 0.000 0.493 167 V N -0.490 119.533 119.914 0.181 0.000 2.789 167 V HA 0.436 4.556 4.120 -0.000 0.000 0.311 167 V C -1.368 174.782 176.094 0.095 0.000 1.073 167 V CA -0.863 61.529 62.300 0.154 0.000 0.921 167 V CB 2.236 34.106 31.823 0.079 0.000 1.009 167 V HN 0.024 nan 8.190 nan 0.000 0.426 168 D N 2.400 122.815 120.400 0.024 0.000 2.533 168 D HA 0.622 5.262 4.640 -0.000 0.000 0.247 168 D C -0.943 175.247 176.300 -0.183 0.000 1.056 168 D CA -0.047 53.908 54.000 -0.075 0.000 1.054 168 D CB 2.575 43.334 40.800 -0.068 0.000 1.400 168 D HN 0.612 nan 8.370 nan 0.000 0.533 169 V N 0.149 119.867 119.914 -0.325 0.000 2.250 169 V HA 0.699 4.819 4.120 -0.000 0.000 0.268 169 V C -0.139 175.686 176.094 -0.449 0.000 1.043 169 V CA -0.643 61.356 62.300 -0.502 0.000 0.814 169 V CB 0.241 31.466 31.823 -0.995 0.000 1.072 169 V HN 0.334 nan 8.190 nan 0.000 0.451 170 R N 2.597 122.984 120.500 -0.188 0.000 2.919 170 R HA 0.866 5.206 4.340 -0.000 0.000 0.260 170 R C -0.677 175.634 176.300 0.018 0.000 1.067 170 R CA -0.355 55.717 56.100 -0.048 0.000 1.003 170 R CB 1.972 32.235 30.300 -0.061 0.000 1.192 170 R HN 0.934 nan 8.270 nan 0.000 0.488 171 D N -0.994 119.445 120.400 0.066 0.000 2.867 171 D HA 0.445 5.085 4.640 -0.000 0.000 0.308 171 D C 0.284 176.621 176.300 0.062 0.000 1.202 171 D CA -0.612 53.431 54.000 0.070 0.000 1.035 171 D CB 0.411 41.272 40.800 0.103 0.000 1.427 171 D HN 0.330 nan 8.370 nan 0.000 0.570 172 A N -0.304 122.553 122.820 0.062 0.000 1.841 172 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 172 A C 1.456 179.080 177.584 0.067 0.000 1.199 172 A CA 2.028 54.101 52.037 0.060 0.000 0.621 172 A CB -1.699 17.335 19.000 0.056 0.000 0.835 172 A HN 0.807 nan 8.150 nan 0.000 0.445 173 T N -2.028 112.565 114.554 0.064 0.000 2.961 173 T HA 0.476 4.826 4.350 -0.000 0.000 0.270 173 T C 0.494 175.238 174.700 0.074 0.000 0.926 173 T CA 0.324 62.462 62.100 0.064 0.000 1.112 173 T CB 0.056 68.954 68.868 0.050 0.000 0.926 173 T HN 1.590 nan 8.240 nan 0.000 0.612 174 G N 2.252 111.101 108.800 0.082 0.000 2.665 174 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.220 174 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.220 174 G C -0.229 174.726 174.900 0.092 0.000 1.002 174 G CA -0.850 44.305 45.100 0.091 0.000 0.893 174 G HN 0.756 nan 8.290 nan 0.000 0.586 175 I N 2.339 122.971 120.570 0.103 0.000 2.505 175 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 175 I C -0.959 175.245 176.117 0.144 0.000 1.104 175 I CA -0.749 60.610 61.300 0.097 0.000 1.387 175 I CB 0.469 38.529 38.000 0.098 0.000 1.404 175 I HN 0.086 nan 8.210 nan 0.000 0.528 176 D N 9.797 130.247 120.400 0.085 0.000 2.462 176 D HA 0.250 4.890 4.640 -0.000 0.000 0.245 176 D C -2.010 174.247 176.300 -0.071 0.000 1.122 176 D CA -1.215 52.840 54.000 0.092 0.000 0.864 176 D CB 1.497 42.348 40.800 0.086 0.000 1.098 176 D HN 0.300 nan 8.370 nan 0.000 0.541 177 P HA -0.159 nan 4.420 nan 0.000 0.224 177 P C 1.512 178.684 177.300 -0.213 0.000 1.142 177 P CA 0.406 63.436 63.100 -0.117 0.000 0.778 177 P CB 0.559 32.232 31.700 -0.045 0.000 0.764 178 V N 0.132 119.802 119.914 -0.406 0.000 2.302 178 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 178 V C 2.278 178.312 176.094 -0.100 0.000 1.036 178 V CA 2.647 64.755 62.300 -0.319 0.000 1.020 178 V CB -1.107 30.438 31.823 -0.463 0.000 0.657 178 V HN 0.234 nan 8.190 nan 0.000 0.453 179 S N 0.338 115.984 115.700 -0.091 0.000 2.383 179 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 179 S C 1.998 176.599 174.600 0.002 0.000 1.026 179 S CA 1.740 59.931 58.200 -0.014 0.000 0.981 179 S CB -0.801 62.209 63.200 -0.317 0.000 0.818 179 S HN 0.570 nan 8.310 nan 0.000 0.472 180 L N 0.059 121.243 121.223 -0.066 0.000 2.012 180 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 180 L C 2.388 179.278 176.870 0.034 0.000 1.073 180 L CA 1.388 56.205 54.840 -0.039 0.000 0.748 180 L CB -0.558 41.472 42.059 -0.049 0.000 0.891 180 L HN 0.342 nan 8.230 nan 0.000 0.431 181 I N -0.483 120.111 120.570 0.041 0.000 3.861 181 I HA 0.099 4.269 4.170 -0.000 0.000 0.329 181 I C 1.735 177.907 176.117 0.091 0.000 1.321 181 I CA 0.243 61.578 61.300 0.058 0.000 1.126 181 I CB 0.160 38.193 38.000 0.056 0.000 1.018 181 I HN 0.042 nan 8.210 nan 0.000 0.407 182 A N -0.427 122.499 122.820 0.176 0.000 2.197 182 A HA 0.334 4.654 4.320 -0.000 0.000 0.210 182 A C 0.292 177.979 177.584 0.171 0.000 1.180 182 A CA 0.203 52.351 52.037 0.185 0.000 0.846 182 A CB -0.093 19.049 19.000 0.237 0.000 0.884 182 A HN 0.204 nan 8.150 nan 0.000 0.487 183 F N -0.249 119.688 119.950 -0.023 0.000 2.469 183 F HA 0.333 4.860 4.527 -0.000 0.000 0.332 183 F C 1.056 176.845 175.800 -0.018 0.000 1.103 183 F CA -1.699 56.290 58.000 -0.018 0.000 0.979 183 F CB 1.183 40.174 39.000 -0.016 0.000 1.137 183 F HN 0.111 nan 8.300 nan 0.000 0.463 184 D N 1.505 121.965 120.400 0.100 0.000 2.269 184 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 184 D C -0.262 176.075 176.300 0.062 0.000 0.963 184 D CA 1.082 55.112 54.000 0.050 0.000 0.864 184 D CB 0.379 41.183 40.800 0.007 0.000 0.936 184 D HN 0.489 nan 8.370 nan 0.000 0.505 185 K N 0.639 121.101 120.400 0.102 0.000 2.687 185 K HA 0.254 4.574 4.320 -0.000 0.000 0.249 185 K C -1.134 175.511 176.600 0.076 0.000 0.994 185 K CA -0.482 55.844 56.287 0.066 0.000 0.913 185 K CB 3.017 35.542 32.500 0.042 0.000 1.202 185 K HN -0.216 nan 8.250 nan 0.000 0.460 186 V N 3.927 123.864 119.914 0.039 0.000 2.567 186 V HA 0.199 4.319 4.120 -0.000 0.000 0.289 186 V C 0.945 177.032 176.094 -0.011 0.000 1.049 186 V CA -0.158 62.143 62.300 0.001 0.000 0.969 186 V CB 1.501 33.314 31.823 -0.016 0.000 0.995 186 V HN 0.611 nan 8.190 nan 0.000 0.471 187 V N 5.893 125.797 119.914 -0.018 0.000 2.267 187 V HA 0.111 4.231 4.120 -0.000 0.000 0.228 187 V C 1.192 177.275 176.094 -0.017 0.000 1.040 187 V CA 1.243 63.532 62.300 -0.018 0.000 1.010 187 V CB -0.538 31.300 31.823 0.025 0.000 0.649 187 V HN 1.049 nan 8.190 nan 0.000 0.464 188 M N 0.763 120.367 119.600 0.007 0.000 4.046 188 M HA -0.146 4.334 4.480 -0.000 0.000 0.157 188 M C -0.071 176.241 176.300 0.020 0.000 1.532 188 M CA 0.514 55.825 55.300 0.019 0.000 1.097 188 M CB -0.485 32.127 32.600 0.019 0.000 1.346 188 M HN 0.804 nan 8.290 nan 0.000 0.191 189 T N 1.939 116.522 114.554 0.048 0.000 2.910 189 T HA 0.840 5.190 4.350 -0.000 0.000 0.279 189 T C 1.155 175.876 174.700 0.035 0.000 0.989 189 T CA -0.246 61.889 62.100 0.059 0.000 0.968 189 T CB 1.553 70.487 68.868 0.110 0.000 1.135 189 T HN 1.003 nan 8.240 nan 0.000 0.562 190 A N 0.465 123.306 122.820 0.034 0.000 1.892 190 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 190 A C 2.030 179.626 177.584 0.021 0.000 1.188 190 A CA 2.359 54.406 52.037 0.016 0.000 0.631 190 A CB -1.488 17.524 19.000 0.019 0.000 0.822 190 A HN 0.975 nan 8.150 nan 0.000 0.447 191 D N -0.340 120.080 120.400 0.034 0.000 2.103 191 D HA -0.124 4.516 4.640 -0.000 0.000 0.190 191 D C 2.212 178.533 176.300 0.035 0.000 0.997 191 D CA 1.939 55.959 54.000 0.034 0.000 0.833 191 D CB -0.403 40.420 40.800 0.039 0.000 0.961 191 D HN 0.368 nan 8.370 nan 0.000 0.447 192 A N 0.081 122.925 122.820 0.042 0.000 1.884 192 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 192 A C 2.562 180.176 177.584 0.051 0.000 1.197 192 A CA 2.515 54.581 52.037 0.048 0.000 0.637 192 A CB -1.104 17.926 19.000 0.050 0.000 0.827 192 A HN 0.226 nan 8.150 nan 0.000 0.450 193 V N -0.002 119.935 119.914 0.039 0.000 2.568 193 V HA -0.307 3.813 4.120 -0.000 0.000 0.253 193 V C 2.308 178.424 176.094 0.035 0.000 1.072 193 V CA 2.348 64.670 62.300 0.036 0.000 1.084 193 V CB -0.914 30.898 31.823 -0.019 0.000 0.676 193 V HN 0.553 nan 8.190 nan 0.000 0.469 194 K N 0.264 120.681 120.400 0.028 0.000 1.973 194 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 194 K C 2.361 178.983 176.600 0.037 0.000 1.045 194 K CA 1.800 58.102 56.287 0.026 0.000 0.937 194 K CB -0.272 32.240 32.500 0.021 0.000 0.721 194 K HN 0.449 nan 8.250 nan 0.000 0.438 195 Q N 0.592 120.417 119.800 0.041 0.000 2.079 195 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 195 Q C 2.039 178.073 176.000 0.057 0.000 0.974 195 Q CA 1.086 56.916 55.803 0.045 0.000 0.840 195 Q CB -0.342 28.422 28.738 0.044 0.000 0.898 195 Q HN 0.040 nan 8.270 nan 0.000 0.430 196 V N 1.249 121.204 119.914 0.068 0.000 2.867 196 V HA -0.231 3.889 4.120 -0.000 0.000 0.260 196 V C 2.111 178.269 176.094 0.106 0.000 1.099 196 V CA 1.745 64.097 62.300 0.087 0.000 1.122 196 V CB -0.601 31.282 31.823 0.100 0.000 0.708 196 V HN 0.361 nan 8.190 nan 0.000 0.490 197 E N 1.109 121.365 120.200 0.093 0.000 2.153 197 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 197 E C 2.058 178.707 176.600 0.082 0.000 0.988 197 E CA 1.722 58.180 56.400 0.097 0.000 0.811 197 E CB -0.001 29.733 29.700 0.056 0.000 0.746 197 E HN 0.694 nan 8.360 nan 0.000 0.466 198 E N -1.479 118.758 120.200 0.063 0.000 2.601 198 E HA 0.158 4.508 4.350 -0.000 0.000 0.219 198 E C 1.422 178.053 176.600 0.051 0.000 0.964 198 E CA -0.189 56.242 56.400 0.052 0.000 1.050 198 E CB 0.091 29.815 29.700 0.041 0.000 1.068 198 E HN 0.276 nan 8.360 nan 0.000 0.496 199 M N 0.307 119.942 119.600 0.058 0.000 2.064 199 M HA -0.113 4.367 4.480 -0.000 0.000 0.260 199 M C 1.377 177.713 176.300 0.060 0.000 1.073 199 M CA 1.227 56.564 55.300 0.061 0.000 1.124 199 M CB 0.132 32.772 32.600 0.068 0.000 1.326 199 M HN 0.198 nan 8.290 nan 0.000 0.410 200 L N 0.897 122.150 121.223 0.052 0.000 2.261 200 L HA -0.030 4.310 4.340 -0.000 0.000 0.216 200 L C 1.301 178.189 176.870 0.031 0.000 1.114 200 L CA 1.225 56.081 54.840 0.028 0.000 0.777 200 L CB -2.217 39.837 42.059 -0.008 0.000 0.910 200 L HN 0.643 nan 8.230 nan 0.000 0.440 201 A N 0.000 122.845 122.820 0.042 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.060 52.037 0.039 0.000 0.836 201 A CB 0.000 19.021 19.000 0.036 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486