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 3gcd_1_B DATA FIRST_RESID 4 DATA SEQUENCE KILHNQNVNS WGPITVTPTT DGGETRFDGQ IIVQMENDPV VAKAAANLAG DATA SEQUENCE KHAESSVVVQ LDSDGNYRVV YGDPSKLDGK LRWQLVGHGR DHSETNNTRL DATA SEQUENCE SGYSADELAV KLAKFQQSFN QAENINNKPD HISIVGCSLV SDDKQKGFGH DATA SEQUENCE QFINAMDANG LRVDVSVRSS ELAVDEAGRK HTKDANGDWV QKAENNKVSL DATA SEQUENCE SW 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.517 176.600 -0.138 0.000 0.988 4 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 4 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 5 I N 3.796 124.304 120.570 -0.103 0.000 3.252 5 I HA -0.212 3.957 4.170 -0.002 0.000 0.331 5 I C 0.188 176.264 176.117 -0.068 0.000 1.237 5 I CA 0.374 61.627 61.300 -0.078 0.000 1.436 5 I CB -0.217 37.741 38.000 -0.070 0.000 1.338 5 I HN 0.203 nan 8.210 nan 0.000 0.512 6 L N 8.931 130.119 121.223 -0.060 0.000 2.265 6 L HA 0.362 4.701 4.340 -0.002 0.000 0.289 6 L C -0.432 176.432 176.870 -0.010 0.000 1.033 6 L CA 0.050 54.857 54.840 -0.055 0.000 0.814 6 L CB 0.633 42.648 42.059 -0.073 0.000 1.203 6 L HN 0.583 nan 8.230 nan 0.000 0.423 7 H N 4.662 123.620 119.070 -0.188 0.000 2.791 7 H HA 0.338 4.893 4.556 -0.002 0.000 0.272 7 H C -0.430 174.734 175.328 -0.273 0.000 1.188 7 H CA -0.500 55.424 56.048 -0.207 0.000 1.436 7 H CB 0.722 30.325 29.762 -0.266 0.000 1.467 7 H HN 0.843 nan 8.280 nan 0.000 0.500 8 N N 2.774 121.471 118.700 -0.005 0.000 2.184 8 N HA 0.014 4.753 4.740 -0.002 0.000 0.206 8 N C -0.238 175.514 175.510 0.403 0.000 1.151 8 N CA -0.294 52.824 53.050 0.114 0.000 0.878 8 N CB 0.510 39.016 38.487 0.032 0.000 1.014 8 N HN 0.520 nan 8.380 nan 0.000 0.512 9 Q N 0.498 120.527 119.800 0.382 0.000 2.227 9 Q HA 0.237 4.576 4.340 -0.002 0.000 0.245 9 Q C -0.538 175.746 176.000 0.472 0.000 0.926 9 Q CA -0.865 55.165 55.803 0.378 0.000 0.895 9 Q CB 0.754 29.669 28.738 0.296 0.000 1.230 9 Q HN 0.237 nan 8.270 nan 0.000 0.450 10 N N 0.730 119.592 118.700 0.270 0.000 2.607 10 N HA -0.192 4.547 4.740 -0.002 0.000 0.285 10 N C 0.107 175.634 175.510 0.029 0.000 1.151 10 N CA 0.560 53.709 53.050 0.164 0.000 0.749 10 N CB -0.703 37.901 38.487 0.195 0.000 0.923 10 N HN 0.552 nan 8.380 nan 0.000 0.552 11 V N 2.176 121.868 119.914 -0.371 0.000 2.546 11 V HA -0.276 3.843 4.120 -0.002 0.000 0.254 11 V C 1.783 177.603 176.094 -0.456 0.000 1.076 11 V CA 2.453 64.137 62.300 -1.026 0.000 1.087 11 V CB -0.420 30.840 31.823 -0.939 0.000 0.674 11 V HN 0.696 nan 8.190 nan 0.000 0.470 12 N N 0.725 119.324 118.700 -0.169 0.000 2.443 12 N HA -0.094 4.645 4.740 -0.002 0.000 0.184 12 N C 1.773 177.326 175.510 0.071 0.000 1.037 12 N CA 1.572 54.596 53.050 -0.043 0.000 0.896 12 N CB -0.240 38.235 38.487 -0.019 0.000 0.959 12 N HN 0.767 nan 8.380 nan 0.000 0.442 13 S N -1.818 113.997 115.700 0.191 0.000 2.556 13 S HA 0.125 4.594 4.470 -0.002 0.000 0.216 13 S C 0.181 175.041 174.600 0.433 0.000 0.970 13 S CA -0.627 57.751 58.200 0.297 0.000 0.912 13 S CB -0.071 63.334 63.200 0.342 0.000 0.790 13 S HN 0.107 nan 8.310 nan 0.000 0.504 14 W N 2.344 123.670 121.300 0.043 0.000 2.161 14 W HA 0.698 5.358 4.660 -0.001 0.000 0.344 14 W C 1.094 177.626 176.519 0.022 0.000 1.262 14 W CA -0.949 56.395 57.345 -0.002 0.000 1.270 14 W CB -0.229 29.177 29.460 -0.090 0.000 1.126 14 W HN 0.200 nan 8.180 nan 0.000 0.598 15 G N 2.332 111.275 108.800 0.239 0.000 2.537 15 G HA2 0.549 4.508 3.960 -0.002 0.000 0.273 15 G HA3 0.549 4.508 3.960 -0.002 0.000 0.273 15 G C -2.365 172.617 174.900 0.137 0.000 1.189 15 G CA -1.064 44.122 45.100 0.143 0.000 0.881 15 G HN 0.204 nan 8.290 nan 0.000 0.535 16 P HA 0.491 nan 4.420 nan 0.000 0.278 16 P C -0.708 176.632 177.300 0.067 0.000 1.266 16 P CA -0.480 62.671 63.100 0.084 0.000 0.807 16 P CB 1.540 33.280 31.700 0.067 0.000 1.094 17 I N -3.212 117.397 120.570 0.064 0.000 2.740 17 I HA 0.680 4.849 4.170 -0.002 0.000 0.303 17 I C -0.664 175.472 176.117 0.033 0.000 1.044 17 I CA -0.601 60.720 61.300 0.036 0.000 1.064 17 I CB 1.874 39.888 38.000 0.022 0.000 1.249 17 I HN 0.054 nan 8.210 nan 0.000 0.433 18 T N 3.781 118.337 114.554 0.003 0.000 2.809 18 T HA 0.571 4.920 4.350 -0.002 0.000 0.284 18 T C -0.552 174.114 174.700 -0.057 0.000 0.992 18 T CA -0.478 61.624 62.100 0.003 0.000 0.957 18 T CB 1.446 70.321 68.868 0.011 0.000 0.942 18 T HN 0.469 nan 8.240 nan 0.000 0.439 19 V N 4.359 124.211 119.914 -0.104 0.000 2.407 19 V HA 0.560 4.679 4.120 -0.002 0.000 0.278 19 V C 0.637 176.665 176.094 -0.110 0.000 1.037 19 V CA -0.655 61.496 62.300 -0.247 0.000 0.900 19 V CB 1.220 32.568 31.823 -0.792 0.000 0.983 19 V HN 1.068 nan 8.190 nan 0.000 0.459 20 T N 3.513 118.012 114.554 -0.093 0.000 2.912 20 T HA 0.525 4.874 4.350 -0.002 0.000 0.326 20 T C -2.490 172.184 174.700 -0.045 0.000 1.080 20 T CA -2.037 60.039 62.100 -0.040 0.000 1.000 20 T CB 1.183 70.034 68.868 -0.029 0.000 1.008 20 T HN 0.399 nan 8.240 nan 0.000 0.473 21 P HA 0.155 nan 4.420 nan 0.000 0.265 21 P C 0.451 177.736 177.300 -0.024 0.000 1.187 21 P CA 0.102 63.193 63.100 -0.015 0.000 0.766 21 P CB 0.395 32.110 31.700 0.025 0.000 0.820 22 T N -1.187 113.342 114.554 -0.042 0.000 2.934 22 T HA 0.311 4.660 4.350 -0.002 0.000 0.283 22 T C 1.101 175.782 174.700 -0.032 0.000 1.005 22 T CA -0.456 61.620 62.100 -0.040 0.000 1.041 22 T CB 0.932 69.765 68.868 -0.058 0.000 1.042 22 T HN 0.196 nan 8.240 nan 0.000 0.505 23 T N 1.193 115.734 114.554 -0.021 0.000 2.706 23 T HA -0.042 4.307 4.350 -0.002 0.000 0.255 23 T C 0.969 175.660 174.700 -0.014 0.000 1.048 23 T CA 1.285 63.378 62.100 -0.011 0.000 1.153 23 T CB -0.524 68.341 68.868 -0.005 0.000 0.865 23 T HN 0.915 nan 8.240 nan 0.000 0.414 24 D N 1.927 122.317 120.400 -0.017 0.000 2.767 24 D HA 0.153 4.792 4.640 -0.002 0.000 0.231 24 D C 1.253 177.531 176.300 -0.037 0.000 1.105 24 D CA -0.107 53.885 54.000 -0.014 0.000 1.024 24 D CB -0.241 40.553 40.800 -0.008 0.000 1.123 24 D HN 0.366 nan 8.370 nan 0.000 0.470 25 G N 0.512 109.280 108.800 -0.053 0.000 2.505 25 G HA2 0.288 4.247 3.960 -0.002 0.000 0.214 25 G HA3 0.288 4.247 3.960 -0.002 0.000 0.214 25 G C 0.880 175.722 174.900 -0.096 0.000 1.237 25 G CA 0.694 45.714 45.100 -0.134 0.000 0.802 25 G HN 0.913 nan 8.290 nan 0.000 0.549 26 G N -1.357 107.462 108.800 0.032 0.000 2.306 26 G HA2 0.191 4.150 3.960 -0.002 0.000 0.262 26 G HA3 0.191 4.150 3.960 -0.002 0.000 0.262 26 G C -1.513 173.506 174.900 0.199 0.000 1.263 26 G CA -0.195 44.974 45.100 0.114 0.000 1.088 26 G HN 0.397 nan 8.290 nan 0.000 0.489 27 E N 0.211 120.522 120.200 0.184 0.000 2.241 27 E HA 0.560 4.909 4.350 -0.002 0.000 0.263 27 E C -0.838 175.790 176.600 0.045 0.000 0.882 27 E CA -0.443 56.027 56.400 0.116 0.000 0.769 27 E CB 1.848 31.578 29.700 0.050 0.000 1.185 27 E HN 0.589 nan 8.360 nan 0.000 0.415 28 T N 1.249 115.755 114.554 -0.080 0.000 2.829 28 T HA 0.244 4.593 4.350 -0.002 0.000 0.282 28 T C 1.059 175.671 174.700 -0.148 0.000 0.990 28 T CA -0.579 61.413 62.100 -0.181 0.000 1.028 28 T CB 0.475 69.070 68.868 -0.456 0.000 0.951 28 T HN 0.499 nan 8.240 nan 0.000 0.460 29 R N 2.786 123.130 120.500 -0.261 0.000 2.339 29 R HA 0.137 4.476 4.340 -0.002 0.000 0.199 29 R C -0.486 175.518 176.300 -0.493 0.000 1.018 29 R CA 0.580 56.442 56.100 -0.397 0.000 1.036 29 R CB -0.390 29.592 30.300 -0.531 0.000 0.899 29 R HN 0.320 nan 8.270 nan 0.000 0.473 30 F N 1.228 121.142 119.950 -0.060 0.000 2.443 30 F HA 0.271 4.797 4.527 -0.002 0.000 0.335 30 F C 0.906 176.695 175.800 -0.018 0.000 1.104 30 F CA -1.335 56.649 58.000 -0.027 0.000 1.013 30 F CB 1.447 40.441 39.000 -0.009 0.000 1.136 30 F HN -0.189 nan 8.300 nan 0.000 0.470 31 D N 1.696 122.208 120.400 0.187 0.000 2.117 31 D HA 0.036 4.675 4.640 -0.002 0.000 0.197 31 D C 0.967 177.346 176.300 0.133 0.000 0.987 31 D CA 1.189 55.261 54.000 0.120 0.000 0.829 31 D CB 0.104 40.964 40.800 0.101 0.000 0.961 31 D HN 0.635 nan 8.370 nan 0.000 0.460 32 G N -0.451 108.449 108.800 0.167 0.000 2.704 32 G HA2 0.524 4.483 3.960 -0.002 0.000 0.293 32 G HA3 0.524 4.483 3.960 -0.002 0.000 0.293 32 G C -1.683 173.305 174.900 0.148 0.000 1.421 32 G CA -0.718 44.473 45.100 0.151 0.000 0.870 32 G HN 0.086 nan 8.290 nan 0.000 0.492 33 Q N -0.348 119.530 119.800 0.130 0.000 2.389 33 Q HA 0.701 5.040 4.340 -0.002 0.000 0.277 33 Q C -1.605 174.463 176.000 0.113 0.000 1.082 33 Q CA -0.991 54.873 55.803 0.102 0.000 0.810 33 Q CB 2.477 31.237 28.738 0.037 0.000 1.374 33 Q HN 0.466 nan 8.270 nan 0.000 0.422 34 I N 3.076 123.706 120.570 0.099 0.000 2.330 34 I HA 0.318 4.487 4.170 -0.002 0.000 0.289 34 I C -0.457 175.581 176.117 -0.132 0.000 1.001 34 I CA -1.132 60.127 61.300 -0.068 0.000 1.193 34 I CB 1.301 39.121 38.000 -0.300 0.000 1.345 34 I HN 0.583 nan 8.210 nan 0.000 0.461 35 I N 7.510 128.029 120.570 -0.085 0.000 2.322 35 I HA 0.184 4.353 4.170 -0.002 0.000 0.292 35 I C 0.136 176.151 176.117 -0.170 0.000 1.060 35 I CA -0.426 60.820 61.300 -0.091 0.000 1.309 35 I CB 0.884 38.862 38.000 -0.037 0.000 1.415 35 I HN 0.168 nan 8.210 nan 0.000 0.492 36 V N 7.077 126.852 119.914 -0.231 0.000 2.333 36 V HA 0.226 4.345 4.120 -0.002 0.000 0.274 36 V C 0.451 176.441 176.094 -0.174 0.000 1.028 36 V CA -0.683 61.427 62.300 -0.316 0.000 0.851 36 V CB 1.246 32.774 31.823 -0.491 0.000 1.000 36 V HN 0.706 nan 8.190 nan 0.000 0.456 37 Q N 4.595 124.339 119.800 -0.093 0.000 2.337 37 Q HA 0.249 4.588 4.340 -0.002 0.000 0.255 37 Q C 0.503 176.593 176.000 0.149 0.000 0.997 37 Q CA -0.560 55.260 55.803 0.029 0.000 0.925 37 Q CB 0.975 29.785 28.738 0.121 0.000 1.212 37 Q HN 0.663 nan 8.270 nan 0.000 0.436 38 M N 2.203 121.853 119.600 0.083 0.000 2.541 38 M HA 0.092 4.571 4.480 -0.002 0.000 0.252 38 M C -0.143 176.278 176.300 0.200 0.000 1.125 38 M CA 0.886 56.297 55.300 0.185 0.000 1.091 38 M CB -0.582 32.100 32.600 0.136 0.000 1.420 38 M HN 0.613 nan 8.290 nan 0.000 0.486 39 E N -0.825 119.302 120.200 -0.122 0.000 2.407 39 E HA 0.271 4.620 4.350 -0.002 0.000 0.279 39 E C -1.037 174.955 176.600 -1.013 0.000 1.012 39 E CA -0.745 55.284 56.400 -0.618 0.000 0.800 39 E CB 0.765 30.279 29.700 -0.311 0.000 1.276 39 E HN -0.096 nan 8.360 nan 0.000 0.452 40 N N 1.898 119.719 118.700 -1.464 0.000 3.034 40 N HA 0.128 4.867 4.740 -0.002 0.000 0.265 40 N C -1.608 173.636 175.510 -0.443 0.000 1.166 40 N CA -0.029 52.351 53.050 -1.116 0.000 1.081 40 N CB 0.386 37.910 38.487 -1.604 0.000 1.378 40 N HN 0.560 nan 8.380 nan 0.000 0.520 41 D N 2.049 122.279 120.400 -0.283 0.000 2.780 41 D HA 0.309 4.948 4.640 -0.002 0.000 0.242 41 D C -2.058 174.191 176.300 -0.084 0.000 1.135 41 D CA -1.973 51.956 54.000 -0.118 0.000 0.859 41 D CB 2.571 43.357 40.800 -0.023 0.000 1.530 41 D HN 0.107 nan 8.370 nan 0.000 0.493 42 P HA -0.112 nan 4.420 nan 0.000 0.216 42 P C 1.583 178.858 177.300 -0.041 0.000 1.150 42 P CA 0.660 63.738 63.100 -0.037 0.000 0.837 42 P CB 0.442 32.127 31.700 -0.025 0.000 0.786 43 V N -0.728 119.172 119.914 -0.023 0.000 2.358 43 V HA -0.168 3.950 4.120 -0.002 0.000 0.246 43 V C 2.447 178.478 176.094 -0.105 0.000 1.047 43 V CA 1.596 63.872 62.300 -0.041 0.000 1.035 43 V CB -1.180 30.658 31.823 0.025 0.000 0.658 43 V HN -0.033 nan 8.190 nan 0.000 0.452 44 V N 0.310 120.131 119.914 -0.156 0.000 2.358 44 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 44 V C 2.699 178.717 176.094 -0.125 0.000 1.047 44 V CA 1.952 64.129 62.300 -0.206 0.000 1.035 44 V CB -0.938 30.724 31.823 -0.268 0.000 0.658 44 V HN 0.546 nan 8.190 nan 0.000 0.452 45 A N -0.472 122.292 122.820 -0.093 0.000 1.930 45 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 45 A C 2.317 179.871 177.584 -0.050 0.000 1.175 45 A CA 2.070 54.077 52.037 -0.049 0.000 0.627 45 A CB -0.423 18.562 19.000 -0.025 0.000 0.815 45 A HN 0.503 nan 8.150 nan 0.000 0.443 46 K N -0.383 119.982 120.400 -0.058 0.000 2.057 46 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 46 K C 2.190 178.749 176.600 -0.068 0.000 1.050 46 K CA 1.094 57.346 56.287 -0.059 0.000 0.935 46 K CB -0.303 32.162 32.500 -0.058 0.000 0.715 46 K HN 0.372 nan 8.250 nan 0.000 0.439 47 A N 1.016 123.790 122.820 -0.077 0.000 1.902 47 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 47 A C 2.307 179.852 177.584 -0.066 0.000 1.181 47 A CA 1.968 53.961 52.037 -0.073 0.000 0.623 47 A CB -0.846 18.101 19.000 -0.090 0.000 0.818 47 A HN 0.461 nan 8.150 nan 0.000 0.443 48 A N -0.176 122.602 122.820 -0.069 0.000 1.902 48 A HA 0.162 4.481 4.320 -0.002 0.000 0.217 48 A C 2.527 180.067 177.584 -0.073 0.000 1.181 48 A CA 2.148 54.148 52.037 -0.062 0.000 0.623 48 A CB -1.077 17.892 19.000 -0.052 0.000 0.818 48 A HN 1.072 nan 8.150 nan 0.000 0.443 49 A N 0.436 123.206 122.820 -0.084 0.000 1.865 49 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 49 A C 1.925 179.430 177.584 -0.133 0.000 1.191 49 A CA 1.832 53.793 52.037 -0.127 0.000 0.623 49 A CB -0.994 17.942 19.000 -0.106 0.000 0.826 49 A HN 0.735 nan 8.150 nan 0.000 0.444 50 N N -0.219 118.426 118.700 -0.092 0.000 2.120 50 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 50 N C 1.703 177.174 175.510 -0.065 0.000 1.024 50 N CA 1.208 54.211 53.050 -0.078 0.000 0.852 50 N CB -0.314 38.138 38.487 -0.059 0.000 1.003 50 N HN 0.423 nan 8.380 nan 0.000 0.424 51 L N 1.048 122.245 121.223 -0.044 0.000 2.013 51 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 51 L C 2.617 179.484 176.870 -0.006 0.000 1.073 51 L CA 1.191 56.028 54.840 -0.006 0.000 0.753 51 L CB -0.556 41.508 42.059 0.007 0.000 0.890 51 L HN 0.237 nan 8.230 nan 0.000 0.432 52 A N 0.018 122.803 122.820 -0.059 0.000 1.933 52 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 52 A C 2.353 179.875 177.584 -0.104 0.000 1.175 52 A CA 1.729 53.714 52.037 -0.087 0.000 0.628 52 A CB -1.202 17.648 19.000 -0.250 0.000 0.814 52 A HN 0.482 nan 8.150 nan 0.000 0.444 53 G N -0.615 108.101 108.800 -0.139 0.000 2.443 53 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.219 53 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.219 53 G C 1.544 176.381 174.900 -0.105 0.000 1.131 53 G CA 1.077 46.106 45.100 -0.118 0.000 0.775 53 G HN 0.592 nan 8.290 nan 0.000 0.547 54 K N -0.212 120.102 120.400 -0.144 0.000 2.288 54 K HA -0.047 4.272 4.320 -0.002 0.000 0.201 54 K C 0.286 176.522 176.600 -0.608 0.000 1.048 54 K CA 0.680 56.770 56.287 -0.329 0.000 0.956 54 K CB 0.025 32.327 32.500 -0.330 0.000 0.746 54 K HN 0.367 nan 8.250 nan 0.000 0.461 55 H N -1.204 117.894 119.070 0.047 0.000 2.901 55 H HA 0.221 4.775 4.556 -0.002 0.000 0.227 55 H C 0.411 175.799 175.328 0.101 0.000 1.390 55 H CA 0.196 56.289 56.048 0.075 0.000 1.120 55 H CB 1.018 30.835 29.762 0.091 0.000 2.131 55 H HN 0.167 nan 8.280 nan 0.000 0.549 56 A N 1.279 124.188 122.820 0.148 0.000 2.093 56 A HA -0.235 4.084 4.320 -0.002 0.000 0.222 56 A C 2.336 180.076 177.584 0.260 0.000 1.162 56 A CA 1.943 54.108 52.037 0.214 0.000 0.655 56 A CB -0.083 19.018 19.000 0.168 0.000 0.805 56 A HN 0.581 nan 8.150 nan 0.000 0.461 57 E N 0.348 120.663 120.200 0.193 0.000 2.107 57 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 57 E C 1.359 178.047 176.600 0.147 0.000 0.982 57 E CA 1.691 58.181 56.400 0.150 0.000 0.809 57 E CB -0.504 29.270 29.700 0.123 0.000 0.756 57 E HN 0.647 nan 8.360 nan 0.000 0.459 58 S N -0.487 115.318 115.700 0.174 0.000 2.846 58 S HA 0.347 4.816 4.470 -0.002 0.000 0.249 58 S C 0.059 174.765 174.600 0.176 0.000 1.028 58 S CA -0.725 57.566 58.200 0.152 0.000 1.043 58 S CB 0.507 63.785 63.200 0.130 0.000 0.990 58 S HN 0.016 nan 8.310 nan 0.000 0.564 59 S N 1.145 116.982 115.700 0.229 0.000 2.565 59 S HA 0.762 5.231 4.470 -0.002 0.000 0.290 59 S C -0.604 174.166 174.600 0.283 0.000 1.150 59 S CA -0.490 57.849 58.200 0.232 0.000 1.058 59 S CB 1.691 65.025 63.200 0.224 0.000 1.032 59 S HN 0.312 nan 8.310 nan 0.000 0.510 60 V N 3.269 123.311 119.914 0.214 0.000 2.638 60 V HA 0.482 4.601 4.120 -0.002 0.000 0.306 60 V C -0.611 175.575 176.094 0.153 0.000 1.052 60 V CA -0.668 61.767 62.300 0.226 0.000 0.885 60 V CB 2.046 33.973 31.823 0.174 0.000 0.999 60 V HN 0.673 nan 8.190 nan 0.000 0.424 61 V N 5.118 125.154 119.914 0.204 0.000 2.472 61 V HA 0.680 4.799 4.120 -0.002 0.000 0.290 61 V C -0.288 175.837 176.094 0.051 0.000 1.037 61 V CA -0.518 61.834 62.300 0.086 0.000 0.908 61 V CB 1.826 33.702 31.823 0.088 0.000 0.985 61 V HN 0.586 nan 8.190 nan 0.000 0.454 62 V N 4.121 124.000 119.914 -0.058 0.000 2.841 62 V HA 0.431 4.550 4.120 -0.002 0.000 0.310 62 V C -0.719 175.294 176.094 -0.135 0.000 1.090 62 V CA -0.700 61.545 62.300 -0.093 0.000 0.930 62 V CB 2.258 33.920 31.823 -0.269 0.000 1.014 62 V HN 0.951 nan 8.190 nan 0.000 0.425 63 Q N 3.498 123.234 119.800 -0.107 0.000 2.307 63 Q HA 0.678 5.017 4.340 -0.002 0.000 0.262 63 Q C -1.349 174.433 176.000 -0.363 0.000 0.961 63 Q CA -0.724 54.960 55.803 -0.198 0.000 0.882 63 Q CB 2.666 31.264 28.738 -0.235 0.000 1.264 63 Q HN 0.483 nan 8.270 nan 0.000 0.446 64 L N 3.342 124.347 121.223 -0.364 0.000 2.376 64 L HA 0.388 4.727 4.340 -0.002 0.000 0.275 64 L C -1.080 175.696 176.870 -0.157 0.000 0.987 64 L CA -0.378 54.285 54.840 -0.296 0.000 0.828 64 L CB 1.380 43.175 42.059 -0.440 0.000 1.249 64 L HN 0.644 nan 8.230 nan 0.000 0.409 65 D N 1.510 121.822 120.400 -0.146 0.000 2.549 65 D HA 0.312 4.951 4.640 -0.002 0.000 0.270 65 D C 0.888 177.304 176.300 0.194 0.000 1.181 65 D CA 0.101 54.139 54.000 0.064 0.000 1.070 65 D CB 0.743 41.510 40.800 -0.056 0.000 1.154 65 D HN 0.409 nan 8.370 nan 0.000 0.602 66 S N -1.512 114.363 115.700 0.291 0.000 2.515 66 S HA -0.092 4.377 4.470 -0.002 0.000 0.231 66 S C 0.644 175.359 174.600 0.192 0.000 0.987 66 S CA 0.480 58.880 58.200 0.333 0.000 0.936 66 S CB -0.324 63.068 63.200 0.319 0.000 0.766 66 S HN 0.439 nan 8.310 nan 0.000 0.528 67 D N 0.807 121.285 120.400 0.130 0.000 2.367 67 D HA 0.251 4.890 4.640 -0.002 0.000 0.207 67 D C 1.522 177.869 176.300 0.079 0.000 1.034 67 D CA 0.911 54.966 54.000 0.092 0.000 0.861 67 D CB 0.465 41.306 40.800 0.070 0.000 0.943 67 D HN 0.609 nan 8.370 nan 0.000 0.515 68 G N 0.888 109.735 108.800 0.079 0.000 2.195 68 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.224 68 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.224 68 G C 0.280 175.272 174.900 0.154 0.000 0.990 68 G CA -0.472 44.691 45.100 0.105 0.000 0.639 68 G HN 0.154 nan 8.290 nan 0.000 0.514 69 N N 0.422 119.167 118.700 0.074 0.000 2.530 69 N HA 0.623 5.362 4.740 -0.002 0.000 0.277 69 N C -0.113 175.408 175.510 0.019 0.000 1.168 69 N CA 0.682 53.744 53.050 0.019 0.000 0.979 69 N CB 0.956 39.399 38.487 -0.073 0.000 1.141 69 N HN 0.685 nan 8.380 nan 0.000 0.459 70 Y N -1.692 118.570 120.300 -0.064 0.000 2.715 70 Y HA 0.697 5.246 4.550 -0.002 0.000 0.331 70 Y C -0.838 175.016 175.900 -0.075 0.000 1.197 70 Y CA -1.435 56.591 58.100 -0.123 0.000 1.079 70 Y CB 1.387 39.842 38.460 -0.008 0.000 1.298 70 Y HN 0.534 nan 8.280 nan 0.000 0.477 71 R N 0.188 120.735 120.500 0.079 0.000 2.561 71 R HA 0.663 5.002 4.340 -0.002 0.000 0.266 71 R C -2.383 174.024 176.300 0.179 0.000 1.091 71 R CA -0.993 55.128 56.100 0.035 0.000 0.927 71 R CB 1.612 31.857 30.300 -0.091 0.000 1.240 71 R HN 0.580 nan 8.270 nan 0.000 0.449 72 V N 3.513 123.563 119.914 0.227 0.000 2.508 72 V HA 0.079 4.198 4.120 -0.002 0.000 0.281 72 V C 1.258 177.431 176.094 0.132 0.000 1.041 72 V CA 0.007 62.438 62.300 0.219 0.000 1.016 72 V CB 1.229 33.194 31.823 0.238 0.000 0.984 72 V HN 0.735 nan 8.190 nan 0.000 0.478 73 V N 2.164 122.159 119.914 0.136 0.000 3.605 73 V HA 0.471 4.590 4.120 -0.002 0.000 0.284 73 V C -0.087 176.135 176.094 0.213 0.000 1.386 73 V CA 0.065 62.446 62.300 0.134 0.000 1.053 73 V CB -0.620 31.271 31.823 0.113 0.000 0.857 73 V HN 0.727 nan 8.190 nan 0.000 0.436 74 Y N -0.203 120.132 120.300 0.058 0.000 2.521 74 Y HA 0.586 5.136 4.550 -0.001 0.000 0.326 74 Y C -0.070 175.872 175.900 0.069 0.000 1.176 74 Y CA 0.158 58.291 58.100 0.054 0.000 1.079 74 Y CB 1.109 39.595 38.460 0.042 0.000 1.341 74 Y HN 0.766 nan 8.280 nan 0.000 0.456 75 G N 3.615 112.038 108.800 -0.628 0.000 2.746 75 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.685 75 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.685 75 G C -1.732 173.100 174.900 -0.114 0.000 1.350 75 G CA -0.294 44.595 45.100 -0.352 0.000 0.837 75 G HN 0.879 nan 8.290 nan 0.000 0.564 76 D N 0.903 121.272 120.400 -0.052 0.000 2.460 76 D HA 0.563 5.202 4.640 -0.002 0.000 0.232 76 D C -0.357 175.973 176.300 0.051 0.000 1.079 76 D CA -2.018 51.978 54.000 -0.006 0.000 0.864 76 D CB 1.446 42.231 40.800 -0.024 0.000 1.048 76 D HN 0.105 nan 8.370 nan 0.000 0.523 77 P HA -0.109 nan 4.420 nan 0.000 0.226 77 P C 0.956 178.280 177.300 0.039 0.000 1.153 77 P CA 0.531 63.710 63.100 0.132 0.000 0.777 77 P CB 0.127 31.913 31.700 0.144 0.000 0.794 78 S N -0.897 114.803 115.700 0.000 0.000 2.607 78 S HA -0.003 4.466 4.470 -0.002 0.000 0.224 78 S C 1.477 176.084 174.600 0.012 0.000 0.969 78 S CA 0.200 58.391 58.200 -0.015 0.000 0.927 78 S CB -0.677 62.507 63.200 -0.027 0.000 0.772 78 S HN 0.146 nan 8.310 nan 0.000 0.533 79 K N 0.770 121.191 120.400 0.035 0.000 2.564 79 K HA 0.389 4.708 4.320 -0.002 0.000 0.205 79 K C -0.792 175.848 176.600 0.068 0.000 1.053 79 K CA -0.284 56.029 56.287 0.043 0.000 1.072 79 K CB 0.175 32.697 32.500 0.037 0.000 0.822 79 K HN 0.364 nan 8.250 nan 0.000 0.497 80 L N 1.674 122.948 121.223 0.085 0.000 2.265 80 L HA 0.406 4.745 4.340 -0.002 0.000 0.289 80 L C -0.796 176.131 176.870 0.096 0.000 1.033 80 L CA -0.528 54.380 54.840 0.114 0.000 0.814 80 L CB 1.235 43.395 42.059 0.168 0.000 1.203 80 L HN 0.146 nan 8.230 nan 0.000 0.423 81 D N 1.785 122.239 120.400 0.090 0.000 2.623 81 D HA 0.682 5.321 4.640 -0.002 0.000 0.241 81 D C -0.007 176.340 176.300 0.078 0.000 1.241 81 D CA 0.744 54.789 54.000 0.074 0.000 0.788 81 D CB 1.890 42.721 40.800 0.052 0.000 1.413 81 D HN 0.670 nan 8.370 nan 0.000 0.429 82 G N 1.660 110.501 108.800 0.067 0.000 2.527 82 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.227 82 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.227 82 G C -0.664 174.293 174.900 0.095 0.000 1.291 82 G CA -0.270 44.871 45.100 0.068 0.000 0.904 82 G HN 0.641 nan 8.290 nan 0.000 0.577 83 K N 0.463 120.934 120.400 0.117 0.000 2.402 83 K HA 0.414 4.733 4.320 -0.002 0.000 0.285 83 K C 0.114 176.895 176.600 0.302 0.000 1.054 83 K CA 0.110 56.517 56.287 0.199 0.000 1.001 83 K CB -0.211 32.389 32.500 0.168 0.000 0.946 83 K HN 0.387 nan 8.250 nan 0.000 0.473 84 L N 3.921 125.274 121.223 0.217 0.000 2.334 84 L HA 0.505 4.844 4.340 -0.002 0.000 0.276 84 L C 0.226 177.021 176.870 -0.126 0.000 1.014 84 L CA -0.899 54.008 54.840 0.112 0.000 0.815 84 L CB 1.712 43.828 42.059 0.095 0.000 1.268 84 L HN 0.488 nan 8.230 nan 0.000 0.428 85 R N 1.439 121.744 120.500 -0.326 0.000 2.711 85 R HA 0.423 4.762 4.340 -0.002 0.000 0.284 85 R C -1.948 174.381 176.300 0.049 0.000 0.968 85 R CA -0.569 55.178 56.100 -0.587 0.000 0.924 85 R CB 1.944 31.424 30.300 -1.367 0.000 1.162 85 R HN 0.435 nan 8.270 nan 0.000 0.465 86 W N 2.964 124.141 121.300 -0.205 0.000 2.471 86 W HA 0.392 5.051 4.660 -0.002 0.000 0.318 86 W C -0.297 176.160 176.519 -0.104 0.000 1.034 86 W CA -0.676 56.600 57.345 -0.115 0.000 1.224 86 W CB 1.512 30.938 29.460 -0.058 0.000 1.335 86 W HN 0.302 nan 8.180 nan 0.000 0.452 87 Q N 4.298 124.156 119.800 0.097 0.000 2.368 87 Q HA 0.446 4.785 4.340 -0.002 0.000 0.263 87 Q C -0.501 175.484 176.000 -0.025 0.000 1.009 87 Q CA -0.787 55.036 55.803 0.033 0.000 0.818 87 Q CB 2.075 30.828 28.738 0.024 0.000 1.239 87 Q HN 0.374 nan 8.270 nan 0.000 0.464 88 L N 3.233 124.438 121.223 -0.029 0.000 2.260 88 L HA 0.422 4.761 4.340 -0.002 0.000 0.289 88 L C -0.278 176.541 176.870 -0.084 0.000 1.057 88 L CA -0.836 53.960 54.840 -0.073 0.000 0.811 88 L CB 0.886 42.902 42.059 -0.071 0.000 1.184 88 L HN 0.259 nan 8.230 nan 0.000 0.429 89 V N 2.422 122.281 119.914 -0.092 0.000 2.398 89 V HA 0.927 5.045 4.120 -0.002 0.000 0.286 89 V C 0.517 176.535 176.094 -0.127 0.000 1.026 89 V CA -0.359 61.877 62.300 -0.107 0.000 0.868 89 V CB 1.167 32.931 31.823 -0.099 0.000 0.982 89 V HN 0.969 nan 8.190 nan 0.000 0.443 90 G N 2.446 111.138 108.800 -0.180 0.000 2.356 90 G HA2 0.373 4.332 3.960 -0.002 0.000 0.294 90 G HA3 0.373 4.332 3.960 -0.002 0.000 0.294 90 G C -1.644 173.092 174.900 -0.273 0.000 1.423 90 G CA -0.849 44.124 45.100 -0.211 0.000 0.806 90 G HN 0.585 nan 8.290 nan 0.000 0.527 91 H N -0.312 118.696 119.070 -0.104 0.000 2.548 91 H HA 0.500 5.055 4.556 -0.002 0.000 0.331 91 H C 0.856 176.109 175.328 -0.125 0.000 1.093 91 H CA 0.638 56.627 56.048 -0.098 0.000 1.367 91 H CB 1.539 31.248 29.762 -0.089 0.000 1.455 91 H HN 0.724 nan 8.280 nan 0.000 0.519 92 G N 3.099 111.906 108.800 0.012 0.000 2.353 92 G HA2 0.437 4.396 3.960 -0.002 0.000 0.284 92 G HA3 0.437 4.396 3.960 -0.002 0.000 0.284 92 G C 0.034 174.923 174.900 -0.019 0.000 1.172 92 G CA -0.496 44.557 45.100 -0.079 0.000 0.854 92 G HN 0.532 nan 8.290 nan 0.000 0.485 93 R N 0.994 121.470 120.500 -0.039 0.000 2.885 93 R HA 0.460 4.799 4.340 -0.002 0.000 0.260 93 R C -1.056 175.251 176.300 0.012 0.000 1.107 93 R CA -1.032 55.062 56.100 -0.010 0.000 0.978 93 R CB 1.448 31.732 30.300 -0.027 0.000 1.227 93 R HN 0.442 nan 8.270 nan 0.000 0.473 94 D N 1.680 122.100 120.400 0.033 0.000 2.848 94 D HA -0.180 4.459 4.640 -0.002 0.000 0.245 94 D C -0.577 175.768 176.300 0.076 0.000 1.122 94 D CA 0.844 54.874 54.000 0.050 0.000 0.769 94 D CB -1.047 39.775 40.800 0.036 0.000 1.025 94 D HN 0.462 nan 8.370 nan 0.000 0.423 95 H N 0.382 119.454 119.070 0.003 0.000 2.852 95 H HA 0.281 4.836 4.556 -0.002 0.000 0.362 95 H C 0.700 176.039 175.328 0.017 0.000 1.122 95 H CA 1.448 57.501 56.048 0.008 0.000 1.419 95 H CB 0.897 30.659 29.762 0.000 0.000 1.401 95 H HN 0.445 nan 8.280 nan 0.000 0.609 96 S N 2.021 117.438 115.700 -0.471 0.000 2.757 96 S HA 0.103 4.571 4.470 -0.002 0.000 0.285 96 S C 0.676 175.104 174.600 -0.287 0.000 1.196 96 S CA -0.514 57.556 58.200 -0.217 0.000 0.856 96 S CB 0.863 64.010 63.200 -0.088 0.000 1.212 96 S HN 0.614 nan 8.310 nan 0.000 0.516 97 E N 1.369 121.504 120.200 -0.107 0.000 2.130 97 E HA -0.075 4.274 4.350 -0.002 0.000 0.196 97 E C 1.471 178.015 176.600 -0.093 0.000 0.998 97 E CA 2.091 58.450 56.400 -0.067 0.000 0.806 97 E CB -0.582 29.102 29.700 -0.026 0.000 0.738 97 E HN 0.823 nan 8.360 nan 0.000 0.459 98 T N -1.881 112.613 114.554 -0.100 0.000 3.223 98 T HA 0.222 4.571 4.350 -0.002 0.000 0.259 98 T C 0.178 174.823 174.700 -0.091 0.000 1.015 98 T CA -0.440 61.623 62.100 -0.061 0.000 0.908 98 T CB -0.158 68.705 68.868 -0.009 0.000 1.054 98 T HN -0.013 nan 8.240 nan 0.000 0.567 99 N N 1.206 119.749 118.700 -0.262 0.000 4.632 99 N HA -0.171 4.568 4.740 -0.002 0.000 0.291 99 N C -0.933 174.448 175.510 -0.215 0.000 0.908 99 N CA 0.353 53.205 53.050 -0.329 0.000 1.020 99 N CB -1.165 37.276 38.487 -0.076 0.000 0.957 99 N HN 0.394 nan 8.380 nan 0.000 0.509 100 N N 1.335 119.995 118.700 -0.067 0.000 2.458 100 N HA 0.050 4.789 4.740 -0.002 0.000 0.258 100 N C 1.158 176.682 175.510 0.023 0.000 1.219 100 N CA 1.044 54.081 53.050 -0.022 0.000 0.902 100 N CB 0.270 38.735 38.487 -0.038 0.000 1.076 100 N HN 0.664 nan 8.380 nan 0.000 0.455 101 T N -0.817 113.772 114.554 0.060 0.000 3.040 101 T HA 0.243 4.592 4.350 -0.002 0.000 0.250 101 T C 0.594 175.454 174.700 0.267 0.000 1.058 101 T CA 0.075 62.287 62.100 0.187 0.000 0.988 101 T CB 0.625 69.569 68.868 0.126 0.000 0.993 101 T HN 0.342 nan 8.240 nan 0.000 0.519 102 R N 0.471 121.005 120.500 0.057 0.000 2.564 102 R HA 0.586 4.925 4.340 -0.002 0.000 0.284 102 R C -2.056 174.115 176.300 -0.214 0.000 1.031 102 R CA -0.902 55.214 56.100 0.027 0.000 0.904 102 R CB 2.195 32.526 30.300 0.053 0.000 1.199 102 R HN 0.174 nan 8.270 nan 0.000 0.443 103 L N 1.909 122.967 121.223 -0.275 0.000 2.280 103 L HA 0.310 4.649 4.340 -0.002 0.000 0.287 103 L C -0.114 176.729 176.870 -0.045 0.000 1.023 103 L CA 0.556 55.239 54.840 -0.261 0.000 0.819 103 L CB 1.661 43.461 42.059 -0.432 0.000 1.212 103 L HN 0.777 nan 8.230 nan 0.000 0.420 104 S N 3.995 119.646 115.700 -0.081 0.000 3.581 104 S HA -0.149 4.320 4.470 -0.002 0.000 0.354 104 S C 1.144 175.530 174.600 -0.356 0.000 1.059 104 S CA 1.264 59.389 58.200 -0.126 0.000 1.060 104 S CB -1.820 61.372 63.200 -0.014 0.000 0.908 104 S HN 1.909 nan 8.310 nan 0.000 0.475 105 G N -1.281 107.371 108.800 -0.247 0.000 2.179 105 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.260 105 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.260 105 G C -0.248 174.496 174.900 -0.261 0.000 0.977 105 G CA 0.481 45.409 45.100 -0.286 0.000 0.641 105 G HN 0.703 nan 8.290 nan 0.000 0.533 106 Y N 1.842 122.200 120.300 0.098 0.000 2.328 106 Y HA 0.614 5.163 4.550 -0.002 0.000 0.337 106 Y C 1.055 177.108 175.900 0.257 0.000 1.008 106 Y CA -0.893 57.300 58.100 0.155 0.000 1.129 106 Y CB 1.456 40.014 38.460 0.163 0.000 1.185 106 Y HN 0.385 nan 8.280 nan 0.000 0.476 107 S N 1.476 117.400 115.700 0.375 0.000 2.587 107 S HA 0.281 4.750 4.470 -0.002 0.000 0.260 107 S C 1.411 176.200 174.600 0.315 0.000 1.353 107 S CA -0.180 58.224 58.200 0.340 0.000 0.995 107 S CB 0.961 64.276 63.200 0.192 0.000 0.912 107 S HN 0.870 nan 8.310 nan 0.000 0.568 108 A N 1.276 124.081 122.820 -0.025 0.000 1.908 108 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 108 A C 1.894 179.451 177.584 -0.044 0.000 1.181 108 A CA 1.805 53.550 52.037 -0.486 0.000 0.627 108 A CB -1.169 17.341 19.000 -0.816 0.000 0.818 108 A HN 0.923 nan 8.150 nan 0.000 0.445 109 D N -0.209 120.187 120.400 -0.007 0.000 2.097 109 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 109 D C 1.909 178.248 176.300 0.065 0.000 0.989 109 D CA 1.592 55.606 54.000 0.023 0.000 0.827 109 D CB -0.463 40.352 40.800 0.026 0.000 0.966 109 D HN 0.675 nan 8.370 nan 0.000 0.456 110 E N 0.401 120.665 120.200 0.107 0.000 2.077 110 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 110 E C 2.174 178.815 176.600 0.068 0.000 0.989 110 E CA 0.322 56.789 56.400 0.113 0.000 0.800 110 E CB -0.119 29.703 29.700 0.202 0.000 0.746 110 E HN 0.084 nan 8.360 nan 0.000 0.452 111 L N 1.181 122.490 121.223 0.144 0.000 2.042 111 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 111 L C 2.201 179.173 176.870 0.171 0.000 1.076 111 L CA 1.984 56.897 54.840 0.122 0.000 0.749 111 L CB -0.642 41.622 42.059 0.343 0.000 0.893 111 L HN 0.052 nan 8.230 nan 0.000 0.432 112 A N -1.076 121.863 122.820 0.198 0.000 1.858 112 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 112 A C 2.248 179.870 177.584 0.063 0.000 1.190 112 A CA 2.081 54.180 52.037 0.105 0.000 0.617 112 A CB -1.184 17.785 19.000 -0.052 0.000 0.827 112 A HN 0.293 nan 8.150 nan 0.000 0.443 113 V N 0.552 120.491 119.914 0.040 0.000 2.324 113 V HA -0.306 3.813 4.120 -0.002 0.000 0.250 113 V C 2.536 178.654 176.094 0.039 0.000 1.060 113 V CA 2.327 64.647 62.300 0.033 0.000 1.042 113 V CB -0.707 31.134 31.823 0.028 0.000 0.650 113 V HN 0.475 nan 8.190 nan 0.000 0.450 114 K N -0.284 120.117 120.400 0.003 0.000 2.026 114 K HA -0.098 4.221 4.320 -0.002 0.000 0.208 114 K C 2.121 178.758 176.600 0.062 0.000 1.048 114 K CA 1.396 57.663 56.287 -0.034 0.000 0.929 114 K CB -0.380 31.980 32.500 -0.234 0.000 0.713 114 K HN 0.412 nan 8.250 nan 0.000 0.439 115 L N 0.237 121.533 121.223 0.121 0.000 2.093 115 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 115 L C 2.604 179.661 176.870 0.312 0.000 1.085 115 L CA 0.915 55.915 54.840 0.266 0.000 0.755 115 L CB -0.586 41.710 42.059 0.394 0.000 0.904 115 L HN 0.128 nan 8.230 nan 0.000 0.435 116 A N 0.119 123.053 122.820 0.188 0.000 1.883 116 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 116 A C 2.347 180.003 177.584 0.120 0.000 1.186 116 A CA 1.492 53.607 52.037 0.130 0.000 0.624 116 A CB -0.300 18.737 19.000 0.063 0.000 0.822 116 A HN 0.201 nan 8.150 nan 0.000 0.444 117 K N -1.055 119.415 120.400 0.116 0.000 2.057 117 K HA -0.131 4.188 4.320 -0.002 0.000 0.207 117 K C 1.762 178.446 176.600 0.140 0.000 1.049 117 K CA 1.438 57.790 56.287 0.108 0.000 0.931 117 K CB -0.741 31.819 32.500 0.100 0.000 0.714 117 K HN 0.578 nan 8.250 nan 0.000 0.440 118 F N 2.723 122.684 119.950 0.018 0.000 2.134 118 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 118 F C 2.594 178.398 175.800 0.006 0.000 1.097 118 F CA 1.738 59.711 58.000 -0.045 0.000 1.264 118 F CB -0.455 38.436 39.000 -0.181 0.000 1.001 118 F HN 0.042 nan 8.300 nan 0.000 0.479 119 Q N 0.640 120.402 119.800 -0.062 0.000 2.061 119 Q HA -0.260 4.079 4.340 -0.002 0.000 0.204 119 Q C 2.209 178.164 176.000 -0.076 0.000 0.984 119 Q CA 2.509 58.271 55.803 -0.068 0.000 0.846 119 Q CB -0.450 28.374 28.738 0.143 0.000 0.902 119 Q HN 0.653 nan 8.270 nan 0.000 0.421 120 Q N -0.684 119.107 119.800 -0.014 0.000 2.050 120 Q HA -0.158 4.181 4.340 -0.002 0.000 0.202 120 Q C 2.298 178.292 176.000 -0.009 0.000 0.980 120 Q CA 1.564 57.366 55.803 -0.002 0.000 0.840 120 Q CB -0.370 28.380 28.738 0.020 0.000 0.898 120 Q HN 0.397 nan 8.270 nan 0.000 0.424 121 S N 0.072 115.776 115.700 0.007 0.000 2.345 121 S HA -0.164 4.305 4.470 -0.002 0.000 0.220 121 S C 1.698 176.336 174.600 0.064 0.000 1.031 121 S CA 0.858 59.104 58.200 0.076 0.000 0.996 121 S CB -0.322 62.999 63.200 0.202 0.000 0.882 121 S HN 0.394 nan 8.310 nan 0.000 0.445 122 F N 2.907 122.642 119.950 -0.358 0.000 2.126 122 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 122 F C 1.903 177.578 175.800 -0.210 0.000 1.096 122 F CA 1.810 59.541 58.000 -0.449 0.000 1.255 122 F CB -0.644 37.683 39.000 -1.121 0.000 0.997 122 F HN 0.280 nan 8.300 nan 0.000 0.479 123 N N -0.073 118.571 118.700 -0.094 0.000 2.244 123 N HA -0.137 4.602 4.740 -0.002 0.000 0.183 123 N C 1.765 177.212 175.510 -0.104 0.000 1.016 123 N CA 1.134 54.129 53.050 -0.093 0.000 0.866 123 N CB -0.387 38.085 38.487 -0.024 0.000 0.980 123 N HN 0.463 nan 8.380 nan 0.000 0.430 124 Q N 0.170 119.928 119.800 -0.071 0.000 1.965 124 Q HA 0.093 4.432 4.340 -0.002 0.000 0.200 124 Q C 1.849 177.803 176.000 -0.076 0.000 0.981 124 Q CA 1.432 57.203 55.803 -0.054 0.000 0.834 124 Q CB -0.207 28.519 28.738 -0.020 0.000 0.900 124 Q HN 0.390 nan 8.270 nan 0.000 0.426 125 A N 0.446 123.224 122.820 -0.071 0.000 2.225 125 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 125 A C 1.414 178.903 177.584 -0.158 0.000 1.164 125 A CA 1.180 53.172 52.037 -0.075 0.000 0.710 125 A CB 0.009 19.009 19.000 0.000 0.000 0.780 125 A HN 0.224 nan 8.150 nan 0.000 0.473 126 E N -1.324 118.725 120.200 -0.252 0.000 2.536 126 E HA 0.055 4.403 4.350 -0.002 0.000 0.220 126 E C -0.604 175.877 176.600 -0.198 0.000 0.876 126 E CA 0.113 56.323 56.400 -0.317 0.000 1.190 126 E CB -0.075 29.209 29.700 -0.693 0.000 1.191 126 E HN 0.727 nan 8.360 nan 0.000 0.557 127 N N 1.134 119.743 118.700 -0.151 0.000 2.648 127 N HA -0.191 4.548 4.740 -0.002 0.000 0.265 127 N C -0.650 174.814 175.510 -0.076 0.000 1.100 127 N CA 0.690 53.685 53.050 -0.091 0.000 0.715 127 N CB -1.455 36.992 38.487 -0.067 0.000 0.881 127 N HN 0.242 nan 8.380 nan 0.000 0.548 128 I N -3.381 117.148 120.570 -0.069 0.000 2.576 128 I HA 0.335 4.504 4.170 -0.002 0.000 0.279 128 I C -0.448 175.671 176.117 0.003 0.000 1.114 128 I CA -0.835 60.451 61.300 -0.022 0.000 1.076 128 I CB 1.419 39.417 38.000 -0.003 0.000 1.212 128 I HN -0.048 nan 8.210 nan 0.000 0.472 129 N N 4.348 123.049 118.700 0.001 0.000 3.127 129 N HA 0.089 4.828 4.740 -0.002 0.000 0.317 129 N C -0.673 174.847 175.510 0.017 0.000 1.242 129 N CA 0.389 53.442 53.050 0.005 0.000 1.203 129 N CB -0.170 38.315 38.487 -0.004 0.000 1.462 129 N HN 0.582 nan 8.380 nan 0.000 0.546 130 N N 1.384 120.108 118.700 0.040 0.000 2.461 130 N HA 0.133 4.872 4.740 -0.002 0.000 0.284 130 N C -0.745 174.796 175.510 0.052 0.000 1.049 130 N CA -0.523 52.555 53.050 0.047 0.000 0.889 130 N CB 1.512 40.041 38.487 0.069 0.000 1.365 130 N HN 0.259 nan 8.380 nan 0.000 0.499 131 K N 2.720 123.114 120.400 -0.011 0.000 2.132 131 K HA 0.709 5.027 4.320 -0.002 0.000 0.241 131 K C -2.502 173.984 176.600 -0.190 0.000 1.000 131 K CA -1.434 54.794 56.287 -0.097 0.000 0.911 131 K CB 1.029 33.456 32.500 -0.121 0.000 1.093 131 K HN 0.212 nan 8.250 nan 0.000 0.460 132 P HA 0.117 nan 4.420 nan 0.000 0.279 132 P C -0.772 176.358 177.300 -0.284 0.000 1.252 132 P CA -0.239 62.524 63.100 -0.562 0.000 0.811 132 P CB 0.963 31.833 31.700 -1.383 0.000 1.035 133 D N -1.226 119.102 120.400 -0.121 0.000 2.422 133 D HA 0.025 4.664 4.640 -0.002 0.000 0.218 133 D C 0.098 176.476 176.300 0.130 0.000 1.047 133 D CA 0.909 54.934 54.000 0.043 0.000 0.885 133 D CB 0.469 41.371 40.800 0.170 0.000 1.035 133 D HN 0.527 nan 8.370 nan 0.000 0.502 134 H N -0.204 118.832 119.070 -0.056 0.000 2.865 134 H HA 0.469 5.024 4.556 -0.002 0.000 0.362 134 H C -1.593 173.679 175.328 -0.093 0.000 1.114 134 H CA -0.458 55.582 56.048 -0.013 0.000 1.208 134 H CB 1.457 31.304 29.762 0.142 0.000 1.727 134 H HN -0.227 nan 8.280 nan 0.000 0.534 135 I N 3.895 124.140 120.570 -0.541 0.000 2.410 135 I HA 0.198 4.367 4.170 -0.002 0.000 0.286 135 I C -0.380 175.522 176.117 -0.358 0.000 1.009 135 I CA -0.517 60.639 61.300 -0.240 0.000 1.111 135 I CB 1.625 39.653 38.000 0.048 0.000 1.262 135 I HN 0.487 nan 8.210 nan 0.000 0.443 136 S N 7.674 123.303 115.700 -0.118 0.000 2.422 136 S HA 0.518 4.987 4.470 -0.002 0.000 0.298 136 S C -0.242 174.354 174.600 -0.006 0.000 1.118 136 S CA -0.563 57.639 58.200 0.004 0.000 1.083 136 S CB 0.226 63.510 63.200 0.141 0.000 0.971 136 S HN 0.419 nan 8.310 nan 0.000 0.478 137 I N 5.772 126.321 120.570 -0.035 0.000 2.308 137 I HA 0.174 4.343 4.170 -0.002 0.000 0.293 137 I C -0.328 175.756 176.117 -0.054 0.000 1.078 137 I CA -0.511 60.741 61.300 -0.079 0.000 1.292 137 I CB 1.076 38.999 38.000 -0.128 0.000 1.423 137 I HN 0.329 nan 8.210 nan 0.000 0.493 138 V N 6.758 126.638 119.914 -0.057 0.000 2.221 138 V HA 0.533 4.652 4.120 -0.002 0.000 0.258 138 V C 0.696 176.741 176.094 -0.082 0.000 1.179 138 V CA -0.207 62.066 62.300 -0.045 0.000 1.022 138 V CB -0.092 31.710 31.823 -0.034 0.000 1.228 138 V HN 0.916 nan 8.190 nan 0.000 0.487 139 G N 1.436 110.187 108.800 -0.081 0.000 2.677 139 G HA2 0.409 4.368 3.960 -0.002 0.000 0.291 139 G HA3 0.409 4.368 3.960 -0.002 0.000 0.291 139 G C -0.960 173.912 174.900 -0.046 0.000 1.435 139 G CA -0.599 44.446 45.100 -0.093 0.000 0.826 139 G HN 0.381 nan 8.290 nan 0.000 0.491 140 C N 1.842 121.138 119.300 -0.006 0.000 2.648 140 C HA 0.411 4.870 4.460 -0.002 0.000 0.415 140 C C 1.487 176.479 174.990 0.003 0.000 1.366 140 C CA 0.385 59.421 59.018 0.030 0.000 1.756 140 C CB -0.596 27.190 27.740 0.077 0.000 2.549 140 C HN 1.543 nan 8.230 nan 0.000 0.597 141 S N 2.360 118.070 115.700 0.018 0.000 3.247 141 S HA -0.206 4.263 4.470 -0.002 0.000 0.341 141 S C -0.112 174.488 174.600 -0.000 0.000 0.924 141 S CA 0.342 58.554 58.200 0.021 0.000 1.323 141 S CB -1.518 61.714 63.200 0.054 0.000 0.918 141 S HN 0.743 nan 8.310 nan 0.000 0.523 142 L N 0.767 121.974 121.223 -0.025 0.000 2.851 142 L HA 0.564 4.903 4.340 -0.002 0.000 0.237 142 L C 0.413 177.351 176.870 0.114 0.000 1.257 142 L CA -0.244 54.577 54.840 -0.033 0.000 1.061 142 L CB 0.666 42.592 42.059 -0.221 0.000 1.372 142 L HN 0.578 nan 8.230 nan 0.000 0.493 143 V N -1.405 118.563 119.914 0.090 0.000 3.147 143 V HA 0.363 4.482 4.120 -0.002 0.000 0.299 143 V C -0.218 175.927 176.094 0.085 0.000 1.302 143 V CA -0.643 61.730 62.300 0.121 0.000 1.015 143 V CB 2.792 34.676 31.823 0.103 0.000 1.086 143 V HN 0.312 nan 8.190 nan 0.000 0.437 144 S N 2.873 118.629 115.700 0.094 0.000 2.573 144 S HA 0.110 4.578 4.470 -0.002 0.000 0.277 144 S C 0.735 175.362 174.600 0.046 0.000 1.346 144 S CA 0.354 58.583 58.200 0.049 0.000 1.034 144 S CB 0.750 63.970 63.200 0.034 0.000 0.879 144 S HN 0.783 nan 8.310 nan 0.000 0.528 145 D N 1.561 121.979 120.400 0.030 0.000 2.158 145 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 145 D C 1.354 177.670 176.300 0.026 0.000 0.995 145 D CA 1.746 55.762 54.000 0.027 0.000 0.846 145 D CB -0.453 40.359 40.800 0.021 0.000 0.941 145 D HN 0.910 nan 8.370 nan 0.000 0.456 146 D N 0.894 121.308 120.400 0.023 0.000 2.352 146 D HA -0.129 4.510 4.640 -0.002 0.000 0.232 146 D C 0.114 176.438 176.300 0.039 0.000 1.055 146 D CA 0.111 54.123 54.000 0.020 0.000 0.891 146 D CB -0.242 40.562 40.800 0.006 0.000 0.897 146 D HN 0.053 nan 8.370 nan 0.000 0.529 147 K N 0.118 120.557 120.400 0.066 0.000 3.003 147 K HA -0.224 4.095 4.320 -0.002 0.000 0.257 147 K C 0.402 177.110 176.600 0.179 0.000 0.958 147 K CA 0.560 56.922 56.287 0.126 0.000 0.707 147 K CB -1.646 30.909 32.500 0.092 0.000 1.279 147 K HN 0.396 nan 8.250 nan 0.000 0.479 148 Q N -0.431 119.407 119.800 0.063 0.000 2.353 148 Q HA 0.202 4.541 4.340 -0.002 0.000 0.240 148 Q C 0.445 176.192 176.000 -0.423 0.000 0.868 148 Q CA 0.779 56.510 55.803 -0.119 0.000 0.944 148 Q CB 0.860 29.545 28.738 -0.088 0.000 1.104 148 Q HN 0.459 nan 8.270 nan 0.000 0.531 149 K N -1.217 119.081 120.400 -0.169 0.000 2.250 149 K HA 0.666 4.985 4.320 -0.002 0.000 0.261 149 K C -0.282 176.409 176.600 0.152 0.000 1.047 149 K CA -0.319 55.891 56.287 -0.128 0.000 0.884 149 K CB 1.841 34.288 32.500 -0.090 0.000 1.476 149 K HN 0.094 nan 8.250 nan 0.000 0.445 150 G N 0.213 109.088 108.800 0.125 0.000 2.483 150 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.521 150 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.521 150 G C -0.074 174.956 174.900 0.216 0.000 1.278 150 G CA -0.087 45.110 45.100 0.161 0.000 0.965 150 G HN 0.502 nan 8.290 nan 0.000 0.504 151 F N 1.777 121.772 119.950 0.075 0.000 2.091 151 F HA -0.013 4.513 4.527 -0.002 0.000 0.299 151 F C 2.669 178.536 175.800 0.111 0.000 1.103 151 F CA 3.570 61.618 58.000 0.080 0.000 1.228 151 F CB -0.628 38.392 39.000 0.033 0.000 0.984 151 F HN 0.845 nan 8.300 nan 0.000 0.477 152 G N -0.504 108.480 108.800 0.306 0.000 2.513 152 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.219 152 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.219 152 G C 1.642 176.547 174.900 0.008 0.000 1.160 152 G CA 1.385 46.571 45.100 0.143 0.000 0.767 152 G HN 0.503 nan 8.290 nan 0.000 0.571 153 H N 0.399 119.495 119.070 0.042 0.000 2.299 153 H HA -0.032 4.523 4.556 -0.002 0.000 0.302 153 H C 2.929 178.233 175.328 -0.040 0.000 1.078 153 H CA 1.590 57.625 56.048 -0.022 0.000 1.323 153 H CB -0.212 29.532 29.762 -0.030 0.000 1.381 153 H HN 0.483 nan 8.280 nan 0.000 0.498 154 Q N -0.065 119.780 119.800 0.075 0.000 2.152 154 Q HA -0.176 4.163 4.340 -0.002 0.000 0.206 154 Q C 2.177 178.139 176.000 -0.064 0.000 0.985 154 Q CA 1.581 57.374 55.803 -0.016 0.000 0.863 154 Q CB -0.267 28.431 28.738 -0.066 0.000 0.904 154 Q HN 0.303 nan 8.270 nan 0.000 0.422 155 F N 1.125 120.913 119.950 -0.270 0.000 2.084 155 F HA -0.168 4.358 4.527 -0.002 0.000 0.296 155 F C 2.031 177.776 175.800 -0.092 0.000 1.111 155 F CA 1.161 59.006 58.000 -0.258 0.000 1.224 155 F CB -0.296 38.523 39.000 -0.302 0.000 0.991 155 F HN -0.010 nan 8.300 nan 0.000 0.471 156 I N 0.371 120.849 120.570 -0.154 0.000 2.361 156 I HA -0.357 3.812 4.170 -0.002 0.000 0.251 156 I C 1.817 177.900 176.117 -0.056 0.000 1.133 156 I CA 1.491 62.666 61.300 -0.210 0.000 1.413 156 I CB -0.423 37.447 38.000 -0.217 0.000 1.073 156 I HN 0.215 nan 8.210 nan 0.000 0.424 157 N N 1.418 120.105 118.700 -0.022 0.000 2.106 157 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 157 N C 1.887 177.414 175.510 0.029 0.000 1.029 157 N CA 1.635 54.753 53.050 0.114 0.000 0.848 157 N CB -0.558 37.974 38.487 0.076 0.000 1.007 157 N HN 0.439 nan 8.380 nan 0.000 0.423 158 A N 1.287 124.057 122.820 -0.084 0.000 1.972 158 A HA -0.062 4.257 4.320 -0.002 0.000 0.219 158 A C 2.206 179.695 177.584 -0.158 0.000 1.169 158 A CA 1.083 53.057 52.037 -0.105 0.000 0.635 158 A CB -0.311 18.624 19.000 -0.108 0.000 0.810 158 A HN 0.111 nan 8.150 nan 0.000 0.446 159 M N -0.555 118.867 119.600 -0.296 0.000 2.175 159 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 159 M C 1.802 178.021 176.300 -0.136 0.000 1.063 159 M CA 1.905 57.032 55.300 -0.289 0.000 1.119 159 M CB -1.254 31.046 32.600 -0.499 0.000 1.377 159 M HN 0.598 nan 8.290 nan 0.000 0.415 160 D N 0.561 120.929 120.400 -0.053 0.000 2.104 160 D HA -0.117 4.522 4.640 -0.002 0.000 0.194 160 D C 1.827 178.059 176.300 -0.113 0.000 0.994 160 D CA 1.882 55.821 54.000 -0.101 0.000 0.830 160 D CB 0.084 40.832 40.800 -0.085 0.000 0.959 160 D HN 0.268 nan 8.370 nan 0.000 0.452 161 A N -0.282 122.496 122.820 -0.069 0.000 2.070 161 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 161 A C 1.646 179.195 177.584 -0.058 0.000 1.159 161 A CA 1.074 53.075 52.037 -0.059 0.000 0.656 161 A CB -0.318 18.663 19.000 -0.033 0.000 0.800 161 A HN 0.298 nan 8.150 nan 0.000 0.453 162 N N -0.839 117.822 118.700 -0.065 0.000 2.321 162 N HA 0.231 4.970 4.740 -0.002 0.000 0.242 162 N C 0.912 176.389 175.510 -0.055 0.000 1.141 162 N CA 0.777 53.798 53.050 -0.048 0.000 0.864 162 N CB 0.629 39.096 38.487 -0.034 0.000 1.100 162 N HN 0.563 nan 8.380 nan 0.000 0.510 163 G N 0.725 109.478 108.800 -0.079 0.000 2.159 163 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.256 163 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.256 163 G C -0.000 174.840 174.900 -0.100 0.000 0.977 163 G CA -0.113 44.936 45.100 -0.085 0.000 0.652 163 G HN 0.332 nan 8.290 nan 0.000 0.531 164 L N 0.877 122.034 121.223 -0.109 0.000 2.387 164 L HA 0.444 4.783 4.340 -0.002 0.000 0.259 164 L C 0.755 177.551 176.870 -0.124 0.000 1.050 164 L CA -0.698 54.068 54.840 -0.124 0.000 0.922 164 L CB 1.245 43.231 42.059 -0.122 0.000 1.280 164 L HN 0.179 nan 8.230 nan 0.000 0.449 165 R N 3.166 123.577 120.500 -0.149 0.000 2.210 165 R HA 0.570 4.909 4.340 -0.002 0.000 0.338 165 R C -0.813 175.488 176.300 0.001 0.000 1.062 165 R CA -0.226 55.779 56.100 -0.157 0.000 0.902 165 R CB 0.702 30.742 30.300 -0.434 0.000 1.050 165 R HN 0.432 nan 8.270 nan 0.000 0.461 166 V N -0.127 119.893 119.914 0.177 0.000 3.216 166 V HA 0.446 4.565 4.120 -0.002 0.000 0.302 166 V C -1.113 175.085 176.094 0.172 0.000 1.286 166 V CA -1.332 61.043 62.300 0.124 0.000 1.048 166 V CB 2.161 33.959 31.823 -0.042 0.000 1.081 166 V HN 0.499 nan 8.190 nan 0.000 0.442 167 D N 0.948 121.426 120.400 0.130 0.000 2.304 167 D HA 0.671 5.310 4.640 -0.002 0.000 0.247 167 D C -0.481 175.783 176.300 -0.061 0.000 1.089 167 D CA 0.102 54.161 54.000 0.099 0.000 0.910 167 D CB 1.824 42.781 40.800 0.261 0.000 1.199 167 D HN 0.606 nan 8.370 nan 0.000 0.426 168 V N 1.248 121.123 119.914 -0.065 0.000 2.531 168 V HA 0.372 4.490 4.120 -0.002 0.000 0.301 168 V C -0.189 175.881 176.094 -0.040 0.000 1.034 168 V CA -0.682 61.562 62.300 -0.093 0.000 0.865 168 V CB 1.989 33.859 31.823 0.078 0.000 0.995 168 V HN 0.459 nan 8.190 nan 0.000 0.424 169 S N 3.275 118.932 115.700 -0.072 0.000 2.451 169 S HA 0.841 5.310 4.470 -0.002 0.000 0.301 169 S C -0.939 173.687 174.600 0.043 0.000 1.116 169 S CA -0.395 57.864 58.200 0.099 0.000 1.093 169 S CB 1.434 64.829 63.200 0.325 0.000 1.017 169 S HN 0.790 nan 8.310 nan 0.000 0.482 170 V N 5.181 125.119 119.914 0.041 0.000 3.120 170 V HA 0.720 4.839 4.120 -0.002 0.000 0.303 170 V C -1.830 174.282 176.094 0.030 0.000 1.238 170 V CA -0.830 61.484 62.300 0.024 0.000 1.008 170 V CB 2.399 34.237 31.823 0.025 0.000 1.064 170 V HN 0.899 nan 8.190 nan 0.000 0.434 171 R N 2.080 122.594 120.500 0.024 0.000 2.732 171 R HA 0.645 4.984 4.340 -0.002 0.000 0.278 171 R C 0.686 177.003 176.300 0.027 0.000 0.976 171 R CA 0.143 56.260 56.100 0.029 0.000 0.963 171 R CB 1.790 32.110 30.300 0.034 0.000 1.150 171 R HN 0.847 nan 8.270 nan 0.000 0.478 172 S N -1.651 114.066 115.700 0.027 0.000 2.539 172 S HA 0.133 4.602 4.470 -0.002 0.000 0.221 172 S C 0.496 175.110 174.600 0.022 0.000 0.987 172 S CA -0.095 58.123 58.200 0.030 0.000 0.929 172 S CB -0.005 63.214 63.200 0.032 0.000 0.832 172 S HN 0.555 nan 8.310 nan 0.000 0.492 173 S N 0.634 116.340 115.700 0.011 0.000 2.823 173 S HA 0.536 5.005 4.470 -0.002 0.000 0.316 173 S C -0.742 173.862 174.600 0.007 0.000 1.116 173 S CA -0.934 57.259 58.200 -0.013 0.000 0.911 173 S CB 0.622 63.785 63.200 -0.062 0.000 1.276 173 S HN 0.294 nan 8.310 nan 0.000 0.565 174 E N 0.171 120.356 120.200 -0.025 0.000 2.344 174 E HA 0.353 4.702 4.350 -0.002 0.000 0.270 174 E C -1.103 175.605 176.600 0.181 0.000 1.021 174 E CA -0.282 56.160 56.400 0.071 0.000 0.887 174 E CB 0.720 30.458 29.700 0.064 0.000 0.997 174 E HN 0.374 nan 8.360 nan 0.000 0.429 175 L N 2.358 123.725 121.223 0.240 0.000 2.346 175 L HA 0.686 5.025 4.340 -0.002 0.000 0.274 175 L C -1.153 175.879 176.870 0.270 0.000 1.007 175 L CA -0.425 54.566 54.840 0.252 0.000 0.818 175 L CB 1.709 43.842 42.059 0.123 0.000 1.284 175 L HN 0.618 nan 8.230 nan 0.000 0.424 176 A N 3.589 126.562 122.820 0.254 0.000 2.539 176 A HA 0.855 5.174 4.320 -0.002 0.000 0.296 176 A C -1.772 175.857 177.584 0.075 0.000 1.073 176 A CA -0.559 51.516 52.037 0.062 0.000 0.700 176 A CB 1.839 20.721 19.000 -0.196 0.000 1.296 176 A HN 0.464 nan 8.150 nan 0.000 0.405 177 V N 2.198 122.108 119.914 -0.007 0.000 2.604 177 V HA 0.493 4.612 4.120 -0.002 0.000 0.305 177 V C -0.695 175.372 176.094 -0.045 0.000 1.043 177 V CA -0.614 61.700 62.300 0.023 0.000 0.888 177 V CB 1.829 33.653 31.823 0.001 0.000 0.995 177 V HN 1.101 nan 8.190 nan 0.000 0.429 178 D N 2.693 123.089 120.400 -0.007 0.000 2.478 178 D HA 0.221 4.860 4.640 -0.002 0.000 0.263 178 D C 1.104 177.378 176.300 -0.044 0.000 1.153 178 D CA -0.602 53.356 54.000 -0.071 0.000 1.038 178 D CB 0.551 41.317 40.800 -0.057 0.000 1.120 178 D HN 0.499 nan 8.370 nan 0.000 0.564 179 E N -0.216 119.950 120.200 -0.056 0.000 2.267 179 E HA -0.204 4.145 4.350 -0.002 0.000 0.197 179 E C 1.486 178.065 176.600 -0.035 0.000 0.998 179 E CA 1.340 57.711 56.400 -0.048 0.000 0.830 179 E CB -0.786 28.885 29.700 -0.049 0.000 0.751 179 E HN 0.503 nan 8.360 nan 0.000 0.491 180 A N 0.761 123.571 122.820 -0.016 0.000 2.208 180 A HA 0.388 4.707 4.320 -0.002 0.000 0.209 180 A C 1.839 179.411 177.584 -0.021 0.000 1.161 180 A CA 0.902 52.930 52.037 -0.015 0.000 0.782 180 A CB -0.396 18.607 19.000 0.006 0.000 0.816 180 A HN 0.486 nan 8.150 nan 0.000 0.477 181 G N -0.886 107.909 108.800 -0.009 0.000 2.141 181 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.242 181 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.242 181 G C 0.243 175.162 174.900 0.031 0.000 0.982 181 G CA 0.272 45.369 45.100 -0.005 0.000 0.662 181 G HN 0.625 nan 8.290 nan 0.000 0.527 182 R N 0.118 120.655 120.500 0.060 0.000 2.536 182 R HA 0.580 4.919 4.340 -0.002 0.000 0.279 182 R C 0.235 176.617 176.300 0.137 0.000 1.001 182 R CA -0.571 55.575 56.100 0.077 0.000 1.027 182 R CB 0.984 31.318 30.300 0.057 0.000 1.096 182 R HN 0.201 nan 8.270 nan 0.000 0.502 183 K N 1.586 122.037 120.400 0.085 0.000 2.110 183 K HA 0.306 4.625 4.320 -0.002 0.000 0.263 183 K C -0.773 175.878 176.600 0.085 0.000 0.975 183 K CA -0.593 55.770 56.287 0.128 0.000 0.895 183 K CB 1.180 33.730 32.500 0.085 0.000 1.060 183 K HN 0.457 nan 8.250 nan 0.000 0.448 184 H N -0.439 118.702 119.070 0.118 0.000 2.690 184 H HA 0.318 4.873 4.556 -0.002 0.000 0.368 184 H C -0.354 175.139 175.328 0.275 0.000 1.150 184 H CA -0.528 55.635 56.048 0.192 0.000 1.174 184 H CB 1.930 31.825 29.762 0.222 0.000 1.684 184 H HN 0.716 nan 8.280 nan 0.000 0.538 185 T N -1.064 113.682 114.554 0.320 0.000 2.927 185 T HA 0.527 4.875 4.350 -0.002 0.000 0.286 185 T C -0.387 174.291 174.700 -0.036 0.000 1.040 185 T CA -1.221 60.977 62.100 0.162 0.000 1.010 185 T CB 1.774 70.666 68.868 0.041 0.000 1.177 185 T HN 0.391 nan 8.240 nan 0.000 0.546 186 K N 1.770 121.954 120.400 -0.360 0.000 2.394 186 K HA 0.332 4.651 4.320 -0.002 0.000 0.260 186 K C -0.742 175.660 176.600 -0.329 0.000 0.967 186 K CA -0.713 55.176 56.287 -0.663 0.000 0.855 186 K CB 0.814 32.634 32.500 -1.134 0.000 1.101 186 K HN 0.852 nan 8.250 nan 0.000 0.433 187 D N 2.410 122.669 120.400 -0.236 0.000 2.398 187 D HA 0.046 4.685 4.640 -0.002 0.000 0.247 187 D C 0.888 177.104 176.300 -0.140 0.000 1.227 187 D CA -0.402 53.515 54.000 -0.138 0.000 0.980 187 D CB 0.655 41.403 40.800 -0.086 0.000 1.106 187 D HN 0.369 nan 8.370 nan 0.000 0.493 188 A N -0.113 122.653 122.820 -0.090 0.000 2.172 188 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 188 A C 1.833 179.374 177.584 -0.072 0.000 1.154 188 A CA 1.201 53.193 52.037 -0.075 0.000 0.701 188 A CB -1.255 17.717 19.000 -0.047 0.000 0.789 188 A HN 0.728 nan 8.150 nan 0.000 0.465 189 N N -1.560 117.096 118.700 -0.074 0.000 2.409 189 N HA 0.126 4.865 4.740 -0.002 0.000 0.179 189 N C 1.205 176.670 175.510 -0.075 0.000 1.032 189 N CA 0.957 53.972 53.050 -0.059 0.000 0.898 189 N CB 0.025 38.486 38.487 -0.044 0.000 0.971 189 N HN 0.501 nan 8.380 nan 0.000 0.441 190 G N 0.224 108.948 108.800 -0.127 0.000 2.259 190 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 190 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 190 G C -0.340 174.427 174.900 -0.221 0.000 1.001 190 G CA 0.229 45.235 45.100 -0.156 0.000 0.627 190 G HN 0.544 nan 8.290 nan 0.000 0.501 191 D N -0.164 120.143 120.400 -0.155 0.000 2.387 191 D HA 0.419 5.058 4.640 -0.002 0.000 0.251 191 D C -0.563 175.626 176.300 -0.185 0.000 1.141 191 D CA -0.651 53.299 54.000 -0.083 0.000 0.987 191 D CB 0.670 41.491 40.800 0.035 0.000 1.116 191 D HN 0.263 nan 8.370 nan 0.000 0.491 192 W N 1.205 122.528 121.300 0.038 0.000 2.295 192 W HA 0.353 5.012 4.660 -0.002 0.000 0.333 192 W C 0.403 176.986 176.519 0.107 0.000 0.990 192 W CA -0.761 56.626 57.345 0.071 0.000 1.453 192 W CB 0.555 30.050 29.460 0.059 0.000 1.263 192 W HN 0.219 nan 8.180 nan 0.000 0.380 193 V N 0.416 120.449 119.914 0.198 0.000 3.556 193 V HA 0.510 4.629 4.120 -0.002 0.000 0.292 193 V C -0.027 176.135 176.094 0.115 0.000 1.030 193 V CA -0.744 61.635 62.300 0.132 0.000 1.009 193 V CB 1.047 32.897 31.823 0.045 0.000 1.242 193 V HN 0.446 nan 8.190 nan 0.000 0.431 194 Q N -0.730 119.079 119.800 0.015 0.000 2.359 194 Q HA 0.399 4.738 4.340 -0.002 0.000 0.274 194 Q C -0.990 174.979 176.000 -0.051 0.000 1.074 194 Q CA -0.903 54.844 55.803 -0.092 0.000 0.810 194 Q CB 1.958 30.596 28.738 -0.167 0.000 1.342 194 Q HN 0.804 nan 8.270 nan 0.000 0.427 195 K N -0.644 119.724 120.400 -0.053 0.000 3.129 195 K HA -0.185 4.134 4.320 -0.002 0.000 0.273 195 K C -0.835 175.760 176.600 -0.008 0.000 1.123 195 K CA 0.892 57.164 56.287 -0.024 0.000 0.800 195 K CB -1.815 30.671 32.500 -0.024 0.000 1.238 195 K HN 0.723 nan 8.250 nan 0.000 0.492 196 A N 1.353 124.171 122.820 -0.003 0.000 2.666 196 A HA 0.252 4.571 4.320 -0.002 0.000 0.312 196 A C 1.389 178.975 177.584 0.004 0.000 1.471 196 A CA -0.333 51.704 52.037 -0.000 0.000 1.134 196 A CB 0.219 19.217 19.000 -0.003 0.000 1.129 196 A HN 0.137 nan 8.150 nan 0.000 0.539 197 E N 1.940 122.144 120.200 0.006 0.000 2.209 197 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 197 E C 1.369 177.976 176.600 0.011 0.000 0.993 197 E CA 1.273 57.680 56.400 0.011 0.000 0.819 197 E CB -0.091 29.615 29.700 0.010 0.000 0.745 197 E HN 0.929 nan 8.360 nan 0.000 0.477 198 N N 0.778 119.482 118.700 0.006 0.000 2.443 198 N HA -0.136 4.603 4.740 -0.002 0.000 0.184 198 N C 0.861 176.374 175.510 0.005 0.000 1.037 198 N CA 0.667 53.720 53.050 0.005 0.000 0.896 198 N CB -0.271 38.215 38.487 -0.001 0.000 0.959 198 N HN 0.049 nan 8.380 nan 0.000 0.442 199 N N -0.041 118.662 118.700 0.005 0.000 2.230 199 N HA 0.089 4.828 4.740 -0.002 0.000 0.202 199 N C -0.262 175.259 175.510 0.018 0.000 1.119 199 N CA 0.168 53.220 53.050 0.004 0.000 0.851 199 N CB 0.930 39.413 38.487 -0.006 0.000 0.990 199 N HN 0.451 nan 8.380 nan 0.000 0.497 200 K N -0.189 120.224 120.400 0.022 0.000 2.439 200 K HA 0.615 4.934 4.320 -0.002 0.000 0.260 200 K C -1.687 174.932 176.600 0.031 0.000 1.032 200 K CA -0.697 55.609 56.287 0.031 0.000 0.882 200 K CB 2.453 34.975 32.500 0.036 0.000 1.420 200 K HN -0.228 nan 8.250 nan 0.000 0.455 201 V N 0.165 120.099 119.914 0.035 0.000 3.098 201 V HA 0.391 4.510 4.120 -0.002 0.000 0.294 201 V C -1.912 174.201 176.094 0.032 0.000 1.351 201 V CA -0.437 61.880 62.300 0.028 0.000 0.999 201 V CB 2.357 34.193 31.823 0.021 0.000 1.104 201 V HN 0.760 nan 8.190 nan 0.000 0.438 202 S N 5.691 121.411 115.700 0.032 0.000 2.594 202 S HA 0.661 5.130 4.470 -0.002 0.000 0.322 202 S C -0.622 173.978 174.600 -0.001 0.000 1.085 202 S CA -0.431 57.803 58.200 0.058 0.000 1.116 202 S CB 0.610 63.865 63.200 0.091 0.000 0.979 202 S HN 0.588 nan 8.310 nan 0.000 0.465 203 L N 3.206 124.394 121.223 -0.058 0.000 2.326 203 L HA 0.647 4.986 4.340 -0.002 0.000 0.278 203 L C 0.391 177.169 176.870 -0.153 0.000 1.092 203 L CA -0.323 54.423 54.840 -0.158 0.000 0.810 203 L CB 1.372 43.258 42.059 -0.289 0.000 1.153 203 L HN 0.583 nan 8.230 nan 0.000 0.439 204 S N 1.935 117.513 115.700 -0.203 0.000 2.566 204 S HA 0.431 4.900 4.470 -0.002 0.000 0.273 204 S C -0.977 173.528 174.600 -0.159 0.000 1.157 204 S CA -0.847 57.273 58.200 -0.134 0.000 0.938 204 S CB 0.673 63.873 63.200 -0.000 0.000 1.087 204 S HN 0.460 nan 8.310 nan 0.000 0.474 205 W N 0.000 121.306 121.300 0.011 0.000 2.388 205 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 205 W CA 0.000 57.347 57.345 0.003 0.000 1.226 205 W CB 0.000 29.453 29.460 -0.011 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535