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 3lbf_1_D DATA FIRST_RESID 3 DATA SEQUENCE SRRVQALLDQ LRAQGIQDEQ VLNALAAVPR EKFXXXXXXX XAWDNIALPX DATA SEQUENCE XQGQTISQPY MVARMTELLE LTPQSRVLEI GTGSGYQTAI LAHLVQHVCS DATA SEQUENCE VERIKGLQWQ ARRRLKNLDL HNVSTRHGDG WQGWQARAPF DAIIVTAAPP DATA SEQUENCE EIPTALMTQL DEGGILVLPV GEEHQYLKRV RRRGGEFIID TVEAVRFVPL DATA SEQUENCE VKGELA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.616 174.600 0.026 0.000 1.055 3 S CA 0.000 58.214 58.200 0.023 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 R N -0.462 120.050 120.500 0.021 0.000 3.988 4 R HA -0.066 4.275 4.340 0.000 0.000 0.345 4 R C 2.152 178.468 176.300 0.026 0.000 0.241 4 R CA 4.150 60.263 56.100 0.022 0.000 1.136 4 R CB -2.325 27.991 30.300 0.027 0.000 1.014 4 R HN 2.562 nan 8.270 nan 0.000 0.555 5 R N -0.184 120.338 120.500 0.038 0.000 2.081 5 R HA 0.395 4.735 4.340 0.000 0.000 0.235 5 R C 3.466 179.799 176.300 0.055 0.000 1.131 5 R CA 3.648 59.776 56.100 0.045 0.000 0.960 5 R CB -1.713 28.634 30.300 0.079 0.000 0.856 5 R HN 2.312 nan 8.270 nan 0.000 0.436 6 V N -0.211 119.740 119.914 0.062 0.000 2.407 6 V HA -0.157 3.964 4.120 0.000 0.000 0.248 6 V C 2.710 178.830 176.094 0.045 0.000 1.055 6 V CA 3.392 65.730 62.300 0.063 0.000 1.049 6 V CB -1.438 30.419 31.823 0.057 0.000 0.662 6 V HN 0.676 nan 8.190 nan 0.000 0.455 7 Q N -0.256 119.564 119.800 0.033 0.000 2.124 7 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 7 Q C 2.484 178.496 176.000 0.021 0.000 0.977 7 Q CA 2.905 58.723 55.803 0.024 0.000 0.850 7 Q CB -1.166 27.582 28.738 0.018 0.000 0.901 7 Q HN 1.370 nan 8.270 nan 0.000 0.429 8 A N 0.641 123.472 122.820 0.019 0.000 1.873 8 A HA 0.092 4.412 4.320 0.000 0.000 0.218 8 A C 2.740 180.332 177.584 0.015 0.000 1.193 8 A CA 3.378 55.421 52.037 0.009 0.000 0.629 8 A CB -1.230 17.768 19.000 -0.002 0.000 0.826 8 A HN 1.444 nan 8.150 nan 0.000 0.447 9 L N -1.343 119.897 121.223 0.029 0.000 2.017 9 L HA -0.043 4.297 4.340 0.000 0.000 0.208 9 L C 2.882 179.780 176.870 0.046 0.000 1.073 9 L CA 2.540 57.406 54.840 0.043 0.000 0.745 9 L CB -1.966 40.136 42.059 0.072 0.000 0.894 9 L HN 0.412 nan 8.230 nan 0.000 0.432 10 L N -0.432 120.815 121.223 0.041 0.000 2.017 10 L HA -0.219 4.121 4.340 0.000 0.000 0.208 10 L C 2.755 179.645 176.870 0.033 0.000 1.073 10 L CA 1.980 56.842 54.840 0.037 0.000 0.745 10 L CB -1.719 40.357 42.059 0.027 0.000 0.894 10 L HN 0.745 nan 8.230 nan 0.000 0.432 11 D N -0.889 119.526 120.400 0.025 0.000 2.149 11 D HA -0.193 4.447 4.640 0.000 0.000 0.198 11 D C 2.519 178.832 176.300 0.023 0.000 0.990 11 D CA 1.664 55.676 54.000 0.020 0.000 0.839 11 D CB -0.259 40.548 40.800 0.012 0.000 0.948 11 D HN 0.614 nan 8.370 nan 0.000 0.460 12 Q N 0.621 120.436 119.800 0.025 0.000 2.084 12 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 12 Q C 2.253 178.284 176.000 0.051 0.000 0.978 12 Q CA 0.861 56.678 55.803 0.025 0.000 0.844 12 Q CB -0.768 27.981 28.738 0.018 0.000 0.898 12 Q HN 0.176 nan 8.270 nan 0.000 0.426 13 L N 0.700 121.970 121.223 0.078 0.000 2.046 13 L HA -0.099 4.241 4.340 0.000 0.000 0.208 13 L C 2.581 179.519 176.870 0.112 0.000 1.077 13 L CA 2.058 56.976 54.840 0.130 0.000 0.747 13 L CB -1.272 40.856 42.059 0.115 0.000 0.896 13 L HN 0.500 nan 8.230 nan 0.000 0.432 14 R N -0.387 120.153 120.500 0.067 0.000 2.103 14 R HA -0.176 4.164 4.340 0.000 0.000 0.242 14 R C 2.236 178.566 176.300 0.050 0.000 1.142 14 R CA 1.460 57.591 56.100 0.052 0.000 0.960 14 R CB -0.564 29.756 30.300 0.033 0.000 0.858 14 R HN 0.369 nan 8.270 nan 0.000 0.439 15 A N 1.260 124.102 122.820 0.038 0.000 1.933 15 A HA -0.205 4.115 4.320 0.000 0.000 0.218 15 A C 1.948 179.545 177.584 0.022 0.000 1.175 15 A CA 1.257 53.306 52.037 0.021 0.000 0.628 15 A CB -0.359 18.645 19.000 0.005 0.000 0.814 15 A HN 0.355 nan 8.150 nan 0.000 0.444 16 Q N -1.817 118.006 119.800 0.038 0.000 2.488 16 Q HA 0.178 4.518 4.340 0.000 0.000 0.211 16 Q C 1.024 177.096 176.000 0.121 0.000 0.967 16 Q CA 0.487 56.304 55.803 0.023 0.000 0.926 16 Q CB 0.007 28.707 28.738 -0.062 0.000 0.992 16 Q HN 0.931 nan 8.270 nan 0.000 0.506 17 G N 0.610 109.481 108.800 0.118 0.000 2.143 17 G HA2 -0.165 3.795 3.960 0.000 0.000 0.175 17 G HA3 -0.165 3.795 3.960 0.000 0.000 0.175 17 G C -0.027 174.941 174.900 0.114 0.000 1.004 17 G CA -0.610 44.555 45.100 0.108 0.000 0.671 17 G HN 0.188 nan 8.290 nan 0.000 0.512 18 I N 1.129 121.774 120.570 0.125 0.000 2.436 18 I HA 0.178 4.348 4.170 0.000 0.000 0.289 18 I C 1.243 177.384 176.117 0.039 0.000 1.083 18 I CA 0.645 61.984 61.300 0.064 0.000 1.372 18 I CB 0.917 38.949 38.000 0.053 0.000 1.408 18 I HN 0.305 nan 8.210 nan 0.000 0.516 19 Q N 2.472 122.285 119.800 0.022 0.000 2.246 19 Q HA 0.060 4.400 4.340 0.000 0.000 0.222 19 Q C 0.076 176.080 176.000 0.006 0.000 0.851 19 Q CA -0.011 55.802 55.803 0.016 0.000 0.945 19 Q CB 0.834 29.582 28.738 0.017 0.000 1.122 19 Q HN 0.543 nan 8.270 nan 0.000 0.508 20 D N 1.369 121.768 120.400 -0.002 0.000 2.393 20 D HA -0.007 4.634 4.640 0.000 0.000 0.232 20 D C 0.502 176.797 176.300 -0.008 0.000 1.192 20 D CA 0.205 54.201 54.000 -0.007 0.000 0.882 20 D CB 0.880 41.670 40.800 -0.016 0.000 1.038 20 D HN 0.077 nan 8.370 nan 0.000 0.499 21 E N 2.462 122.660 120.200 -0.003 0.000 2.274 21 E HA -0.127 4.223 4.350 0.000 0.000 0.194 21 E C 1.558 178.154 176.600 -0.007 0.000 0.996 21 E CA 0.509 56.907 56.400 -0.002 0.000 0.840 21 E CB 0.361 30.062 29.700 0.002 0.000 0.772 21 E HN 0.607 nan 8.360 nan 0.000 0.491 22 Q N 0.501 120.296 119.800 -0.007 0.000 2.079 22 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 22 Q C 2.498 178.487 176.000 -0.018 0.000 0.974 22 Q CA 0.866 56.664 55.803 -0.007 0.000 0.840 22 Q CB -0.787 27.949 28.738 -0.003 0.000 0.898 22 Q HN 0.181 nan 8.270 nan 0.000 0.430 23 V N 1.605 121.504 119.914 -0.025 0.000 2.295 23 V HA -0.241 3.880 4.120 0.000 0.000 0.246 23 V C 2.513 178.579 176.094 -0.047 0.000 1.049 23 V CA 1.444 63.719 62.300 -0.042 0.000 1.024 23 V CB -0.701 31.093 31.823 -0.047 0.000 0.648 23 V HN 0.211 nan 8.190 nan 0.000 0.447 24 L N 0.229 121.434 121.223 -0.030 0.000 2.042 24 L HA -0.196 4.144 4.340 0.000 0.000 0.210 24 L C 2.467 179.319 176.870 -0.031 0.000 1.076 24 L CA 1.537 56.365 54.840 -0.021 0.000 0.749 24 L CB -0.745 41.312 42.059 -0.004 0.000 0.893 24 L HN 0.383 nan 8.230 nan 0.000 0.432 25 N N 0.164 118.844 118.700 -0.032 0.000 2.120 25 N HA -0.151 4.589 4.740 0.000 0.000 0.188 25 N C 1.874 177.329 175.510 -0.092 0.000 1.024 25 N CA 1.566 54.591 53.050 -0.042 0.000 0.852 25 N CB -0.363 38.110 38.487 -0.023 0.000 1.003 25 N HN 0.330 nan 8.380 nan 0.000 0.424 26 A N 1.085 123.844 122.820 -0.101 0.000 1.933 26 A HA 0.032 4.352 4.320 0.000 0.000 0.218 26 A C 2.721 180.160 177.584 -0.242 0.000 1.175 26 A CA 1.855 53.781 52.037 -0.185 0.000 0.628 26 A CB -1.092 17.857 19.000 -0.086 0.000 0.814 26 A HN 0.261 nan 8.150 nan 0.000 0.444 27 L N -1.257 119.879 121.223 -0.147 0.000 2.131 27 L HA 0.242 4.583 4.340 0.000 0.000 0.210 27 L C 2.855 179.691 176.870 -0.057 0.000 1.092 27 L CA 2.516 57.293 54.840 -0.105 0.000 0.759 27 L CB -2.084 39.951 42.059 -0.040 0.000 0.903 27 L HN 0.653 nan 8.230 nan 0.000 0.435 28 A N -0.672 122.109 122.820 -0.065 0.000 1.968 28 A HA 0.252 4.572 4.320 0.000 0.000 0.217 28 A C 2.697 180.236 177.584 -0.074 0.000 1.169 28 A CA 1.573 53.588 52.037 -0.037 0.000 0.638 28 A CB -0.776 18.208 19.000 -0.026 0.000 0.812 28 A HN 1.288 nan 8.150 nan 0.000 0.446 29 A N -0.720 121.980 122.820 -0.201 0.000 2.121 29 A HA 0.285 4.605 4.320 0.000 0.000 0.218 29 A C 0.689 178.145 177.584 -0.213 0.000 1.154 29 A CA 0.987 52.832 52.037 -0.319 0.000 0.679 29 A CB -0.342 18.137 19.000 -0.869 0.000 0.795 29 A HN 0.355 nan 8.150 nan 0.000 0.458 30 V N 2.305 122.146 119.914 -0.122 0.000 2.334 30 V HA 0.296 4.416 4.120 0.000 0.000 0.281 30 V C -2.567 173.649 176.094 0.204 0.000 1.016 30 V CA -1.791 60.544 62.300 0.058 0.000 0.832 30 V CB 1.466 33.249 31.823 -0.067 0.000 0.999 30 V HN 0.243 nan 8.190 nan 0.000 0.439 31 P HA 0.267 nan 4.420 nan 0.000 0.279 31 P C 0.506 177.999 177.300 0.321 0.000 1.318 31 P CA -0.257 62.977 63.100 0.225 0.000 0.819 31 P CB 0.775 32.561 31.700 0.143 0.000 0.927 32 R N 3.108 123.735 120.500 0.211 0.000 2.152 32 R HA -0.169 4.171 4.340 0.000 0.000 0.232 32 R C 2.255 178.514 176.300 -0.070 0.000 1.117 32 R CA 1.957 58.080 56.100 0.038 0.000 0.981 32 R CB -0.347 29.876 30.300 -0.129 0.000 0.870 32 R HN 0.511 nan 8.270 nan 0.000 0.451 33 E N 0.641 120.754 120.200 -0.146 0.000 2.209 33 E HA -0.214 4.136 4.350 0.000 0.000 0.196 33 E C 1.929 178.383 176.600 -0.243 0.000 0.993 33 E CA 1.886 58.094 56.400 -0.320 0.000 0.819 33 E CB -0.804 28.742 29.700 -0.257 0.000 0.745 33 E HN 0.659 nan 8.360 nan 0.000 0.477 34 K N -0.674 119.622 120.400 -0.174 0.000 2.486 34 K HA 0.384 4.704 4.320 0.000 0.000 0.194 34 K C 0.547 176.761 176.600 -0.643 0.000 1.033 34 K CA 0.840 56.886 56.287 -0.403 0.000 1.004 34 K CB -0.407 31.798 32.500 -0.492 0.000 0.798 34 K HN 0.461 nan 8.250 nan 0.000 0.495 45 W N -0.136 121.169 121.300 0.008 0.000 3.038 45 W HA 0.476 5.137 4.660 0.000 0.000 0.347 45 W C -0.363 176.153 176.519 -0.005 0.000 1.219 45 W CA 0.261 57.601 57.345 -0.008 0.000 1.142 45 W CB 0.991 30.432 29.460 -0.032 0.000 1.484 45 W HN 0.271 nan 8.180 nan 0.000 0.586 46 D N 0.473 120.664 120.400 -0.349 0.000 2.361 46 D HA 0.007 4.647 4.640 0.000 0.000 0.239 46 D C -0.096 176.181 176.300 -0.038 0.000 1.200 46 D CA -0.158 53.701 54.000 -0.235 0.000 0.915 46 D CB 0.421 40.995 40.800 -0.377 0.000 1.170 46 D HN 0.430 nan 8.370 nan 0.000 0.444 47 N N 0.082 118.764 118.700 -0.030 0.000 3.298 47 N HA 0.350 5.090 4.740 0.000 0.000 0.292 47 N C -0.775 174.744 175.510 0.016 0.000 1.271 47 N CA -0.071 52.994 53.050 0.024 0.000 1.184 47 N CB -0.525 37.978 38.487 0.027 0.000 1.452 47 N HN 0.552 nan 8.380 nan 0.000 0.534 48 I N -1.968 118.618 120.570 0.027 0.000 2.994 48 I HA 0.576 4.746 4.170 0.000 0.000 0.306 48 I C -0.400 175.736 176.117 0.031 0.000 1.195 48 I CA -1.429 59.882 61.300 0.017 0.000 1.001 48 I CB 1.700 39.698 38.000 -0.002 0.000 1.244 48 I HN -0.109 nan 8.210 nan 0.000 0.437 49 A N 4.587 127.406 122.820 -0.001 0.000 2.425 49 A HA 0.778 5.098 4.320 0.000 0.000 0.249 49 A C -0.576 177.007 177.584 -0.001 0.000 1.084 49 A CA -0.067 51.956 52.037 -0.022 0.000 0.781 49 A CB 0.230 19.180 19.000 -0.083 0.000 1.019 49 A HN 0.654 nan 8.150 nan 0.000 0.490 50 L N 2.500 123.724 121.223 0.002 0.000 2.408 50 L HA 0.689 5.029 4.340 0.000 0.000 0.268 50 L C -1.641 175.229 176.870 -0.001 0.000 0.986 50 L CA -1.587 53.264 54.840 0.019 0.000 0.820 50 L CB 2.071 44.165 42.059 0.059 0.000 1.303 50 L HN 0.682 nan 8.230 nan 0.000 0.411 55 G N 0.732 109.552 108.800 0.034 0.000 2.623 55 G HA2 -0.026 3.935 3.960 0.000 0.000 0.214 55 G HA3 -0.026 3.935 3.960 0.000 0.000 0.214 55 G C 0.333 175.253 174.900 0.033 0.000 1.138 55 G CA 0.322 45.442 45.100 0.032 0.000 0.794 55 G HN 0.057 nan 8.290 nan 0.000 0.535 56 Q N 0.694 120.517 119.800 0.039 0.000 2.368 56 Q HA 0.446 4.786 4.340 0.000 0.000 0.237 56 Q C 0.053 176.069 176.000 0.027 0.000 0.987 56 Q CA -0.058 55.770 55.803 0.042 0.000 0.896 56 Q CB 0.791 29.562 28.738 0.056 0.000 1.241 56 Q HN 0.217 nan 8.270 nan 0.000 0.485 57 T N -3.209 111.356 114.554 0.019 0.000 2.928 57 T HA 0.560 4.910 4.350 0.000 0.000 0.296 57 T C -0.094 174.602 174.700 -0.008 0.000 1.000 57 T CA -0.816 61.282 62.100 -0.004 0.000 0.989 57 T CB 0.445 69.295 68.868 -0.030 0.000 1.005 57 T HN 0.352 nan 8.240 nan 0.000 0.442 58 I N 2.220 122.786 120.570 -0.007 0.000 2.618 58 I HA 0.346 4.516 4.170 0.000 0.000 0.284 58 I C 1.380 177.483 176.117 -0.025 0.000 1.146 58 I CA -0.771 60.527 61.300 -0.003 0.000 1.425 58 I CB -0.145 37.819 38.000 -0.060 0.000 1.383 58 I HN 0.958 nan 8.210 nan 0.000 0.562 59 S N 3.169 118.870 115.700 0.002 0.000 2.564 59 S HA 0.195 4.665 4.470 0.000 0.000 0.278 59 S C 0.412 175.024 174.600 0.019 0.000 1.333 59 S CA -0.675 57.495 58.200 -0.051 0.000 1.048 59 S CB 0.340 63.530 63.200 -0.018 0.000 0.900 59 S HN 0.931 nan 8.310 nan 0.000 0.505 60 Q N 4.244 124.044 119.800 0.001 0.000 2.349 60 Q HA 0.121 4.461 4.340 0.000 0.000 0.287 60 Q C -2.105 173.967 176.000 0.120 0.000 1.044 60 Q CA -0.685 55.154 55.803 0.061 0.000 0.918 60 Q CB -0.085 28.690 28.738 0.061 0.000 1.242 60 Q HN 0.295 nan 8.270 nan 0.000 0.405 61 P HA -0.252 nan 4.420 nan 0.000 0.217 61 P C 0.654 178.039 177.300 0.141 0.000 1.151 61 P CA 1.386 64.590 63.100 0.174 0.000 0.849 61 P CB -0.171 31.628 31.700 0.165 0.000 0.787 62 Y N -0.443 119.888 120.300 0.052 0.000 2.181 62 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 62 Y C 2.338 178.268 175.900 0.049 0.000 1.146 62 Y CA 1.675 59.798 58.100 0.040 0.000 1.164 62 Y CB -0.802 37.674 38.460 0.026 0.000 0.982 62 Y HN -0.171 nan 8.280 nan 0.000 0.515 63 M N -0.408 119.207 119.600 0.024 0.000 2.132 63 M HA -0.126 4.354 4.480 0.000 0.000 0.263 63 M C 2.003 178.276 176.300 -0.044 0.000 1.065 63 M CA 1.583 56.870 55.300 -0.021 0.000 1.122 63 M CB -0.893 31.774 32.600 0.113 0.000 1.365 63 M HN 0.145 nan 8.290 nan 0.000 0.411 64 V N 0.439 120.358 119.914 0.009 0.000 2.287 64 V HA -0.274 3.846 4.120 0.000 0.000 0.248 64 V C 2.568 178.611 176.094 -0.086 0.000 1.053 64 V CA 1.873 64.168 62.300 -0.007 0.000 1.027 64 V CB -1.770 30.076 31.823 0.039 0.000 0.646 64 V HN 0.616 nan 8.190 nan 0.000 0.447 65 A N 0.203 122.955 122.820 -0.114 0.000 1.877 65 A HA -0.278 4.043 4.320 0.000 0.000 0.216 65 A C 2.315 179.781 177.584 -0.196 0.000 1.186 65 A CA 2.307 54.260 52.037 -0.141 0.000 0.620 65 A CB -0.564 18.367 19.000 -0.115 0.000 0.822 65 A HN 0.456 nan 8.150 nan 0.000 0.443 66 R N -0.441 119.850 120.500 -0.348 0.000 2.073 66 R HA -0.026 4.314 4.340 0.000 0.000 0.234 66 R C 2.146 178.348 176.300 -0.162 0.000 1.134 66 R CA 2.204 58.107 56.100 -0.328 0.000 0.952 66 R CB -0.563 29.405 30.300 -0.553 0.000 0.850 66 R HN 0.588 nan 8.270 nan 0.000 0.433 67 M N -0.831 118.696 119.600 -0.122 0.000 2.132 67 M HA -0.120 4.360 4.480 0.000 0.000 0.263 67 M C 1.907 178.163 176.300 -0.073 0.000 1.065 67 M CA 2.164 57.422 55.300 -0.071 0.000 1.122 67 M CB -0.255 32.324 32.600 -0.036 0.000 1.365 67 M HN 0.152 nan 8.290 nan 0.000 0.411 68 T N -0.213 114.291 114.554 -0.082 0.000 2.777 68 T HA -0.173 4.178 4.350 0.000 0.000 0.266 68 T C 1.644 176.305 174.700 -0.065 0.000 1.040 68 T CA 1.403 63.457 62.100 -0.076 0.000 1.141 68 T CB -0.269 68.545 68.868 -0.090 0.000 0.868 68 T HN 0.472 nan 8.240 nan 0.000 0.444 69 E N 0.703 120.860 120.200 -0.072 0.000 2.077 69 E HA -0.095 4.256 4.350 0.000 0.000 0.193 69 E C 2.021 178.597 176.600 -0.041 0.000 0.989 69 E CA 0.798 57.165 56.400 -0.055 0.000 0.800 69 E CB -0.207 29.455 29.700 -0.063 0.000 0.746 69 E HN 0.435 nan 8.360 nan 0.000 0.452 70 L N 0.616 121.811 121.223 -0.045 0.000 2.275 70 L HA -0.154 4.186 4.340 0.000 0.000 0.215 70 L C 2.248 179.103 176.870 -0.025 0.000 1.119 70 L CA 0.484 55.305 54.840 -0.031 0.000 0.790 70 L CB -0.162 41.877 42.059 -0.033 0.000 0.919 70 L HN 0.236 nan 8.230 nan 0.000 0.443 71 L N -0.614 120.590 121.223 -0.031 0.000 2.362 71 L HA -0.103 4.237 4.340 0.000 0.000 0.219 71 L C 0.504 177.366 176.870 -0.014 0.000 1.134 71 L CA 0.316 55.141 54.840 -0.024 0.000 0.807 71 L CB -0.526 41.513 42.059 -0.033 0.000 0.927 71 L HN 0.274 nan 8.230 nan 0.000 0.447 72 E N 1.003 121.194 120.200 -0.016 0.000 2.210 72 E HA -0.211 4.139 4.350 0.000 0.000 0.201 72 E C -0.358 176.238 176.600 -0.006 0.000 1.339 72 E CA -0.006 56.389 56.400 -0.010 0.000 0.699 72 E CB -1.454 28.243 29.700 -0.005 0.000 1.126 72 E HN 0.433 nan 8.360 nan 0.000 0.355 73 L N 0.929 122.146 121.223 -0.010 0.000 2.426 73 L HA 0.261 4.601 4.340 0.000 0.000 0.271 73 L C 1.206 178.075 176.870 -0.001 0.000 1.169 73 L CA 0.376 55.212 54.840 -0.005 0.000 0.836 73 L CB 0.605 42.657 42.059 -0.012 0.000 1.112 73 L HN 0.222 nan 8.230 nan 0.000 0.465 74 T N -1.152 113.404 114.554 0.003 0.000 2.926 74 T HA 0.416 4.766 4.350 0.000 0.000 0.289 74 T C -2.204 172.501 174.700 0.008 0.000 1.054 74 T CA -1.909 60.194 62.100 0.005 0.000 1.015 74 T CB 1.901 70.771 68.868 0.004 0.000 1.167 74 T HN 0.217 nan 8.240 nan 0.000 0.526 75 P HA -0.142 nan 4.420 nan 0.000 0.218 75 P C 1.576 178.885 177.300 0.015 0.000 1.148 75 P CA 1.146 64.253 63.100 0.011 0.000 0.822 75 P CB -0.027 31.679 31.700 0.009 0.000 0.784 76 Q N -1.047 118.761 119.800 0.013 0.000 2.472 76 Q HA 0.052 4.392 4.340 0.000 0.000 0.208 76 Q C 0.222 176.236 176.000 0.024 0.000 0.958 76 Q CA 0.359 56.171 55.803 0.015 0.000 0.932 76 Q CB -0.506 28.236 28.738 0.007 0.000 1.007 76 Q HN 0.009 nan 8.270 nan 0.000 0.508 77 S N 1.772 117.487 115.700 0.026 0.000 2.546 77 S HA 0.111 4.581 4.470 0.000 0.000 0.290 77 S C -0.315 174.322 174.600 0.062 0.000 1.290 77 S CA -0.187 58.035 58.200 0.037 0.000 1.069 77 S CB 0.456 63.672 63.200 0.027 0.000 0.846 77 S HN 0.320 nan 8.310 nan 0.000 0.495 78 R N 2.211 122.766 120.500 0.091 0.000 2.216 78 R HA 0.388 4.728 4.340 0.000 0.000 0.332 78 R C -0.889 175.550 176.300 0.232 0.000 1.056 78 R CA -0.243 55.956 56.100 0.164 0.000 0.901 78 R CB 0.549 30.934 30.300 0.142 0.000 1.039 78 R HN 0.330 nan 8.270 nan 0.000 0.456 79 V N 4.940 124.940 119.914 0.144 0.000 2.513 79 V HA 0.366 4.486 4.120 0.000 0.000 0.299 79 V C -0.753 175.225 176.094 -0.194 0.000 1.035 79 V CA -0.950 61.348 62.300 -0.003 0.000 0.889 79 V CB 1.719 33.512 31.823 -0.050 0.000 0.988 79 V HN 0.467 nan 8.190 nan 0.000 0.440 80 L N 4.087 125.024 121.223 -0.476 0.000 2.319 80 L HA 0.577 4.917 4.340 0.000 0.000 0.281 80 L C -0.243 176.436 176.870 -0.319 0.000 1.005 80 L CA 0.044 54.497 54.840 -0.645 0.000 0.828 80 L CB 1.457 42.706 42.059 -1.349 0.000 1.227 80 L HN 0.816 nan 8.230 nan 0.000 0.415 81 E N 5.395 125.485 120.200 -0.184 0.000 2.156 81 E HA 0.326 4.677 4.350 0.000 0.000 0.279 81 E C -1.144 175.405 176.600 -0.086 0.000 0.965 81 E CA -0.802 55.527 56.400 -0.118 0.000 0.789 81 E CB 1.021 30.674 29.700 -0.077 0.000 1.098 81 E HN 0.519 nan 8.360 nan 0.000 0.397 82 I N 3.612 124.124 120.570 -0.096 0.000 2.304 82 I HA 0.312 4.483 4.170 0.000 0.000 0.291 82 I C 0.721 176.810 176.117 -0.047 0.000 1.018 82 I CA -0.105 61.149 61.300 -0.077 0.000 1.260 82 I CB 0.354 38.284 38.000 -0.117 0.000 1.390 82 I HN 0.820 nan 8.210 nan 0.000 0.475 83 G N 4.096 112.887 108.800 -0.014 0.000 2.970 83 G HA2 -0.196 3.765 3.960 0.000 0.000 0.249 83 G HA3 -0.196 3.765 3.960 0.000 0.000 0.249 83 G C 0.636 175.558 174.900 0.038 0.000 1.113 83 G CA -0.005 45.107 45.100 0.019 0.000 1.119 83 G HN 0.591 nan 8.290 nan 0.000 0.552 84 T N 0.239 114.819 114.554 0.045 0.000 2.699 84 T HA 0.151 4.502 4.350 0.000 0.000 0.268 84 T C 2.773 177.524 174.700 0.085 0.000 1.036 84 T CA 2.363 64.500 62.100 0.061 0.000 1.147 84 T CB -0.625 68.287 68.868 0.073 0.000 0.862 84 T HN 2.379 nan 8.240 nan 0.000 0.446 85 G N 1.233 110.087 108.800 0.091 0.000 2.651 85 G HA2 -0.400 3.561 3.960 0.000 0.000 0.315 85 G HA3 -0.400 3.561 3.960 0.000 0.000 0.315 85 G C 1.386 176.363 174.900 0.128 0.000 1.258 85 G CA 1.926 47.088 45.100 0.104 0.000 1.002 85 G HN 0.967 nan 8.290 nan 0.000 0.551 86 S N 0.301 116.095 115.700 0.156 0.000 2.442 86 S HA 0.283 4.754 4.470 0.000 0.000 0.236 86 S C 2.505 177.310 174.600 0.341 0.000 1.007 86 S CA 1.780 60.121 58.200 0.234 0.000 0.965 86 S CB -0.235 63.135 63.200 0.284 0.000 0.773 86 S HN 2.874 nan 8.310 nan 0.000 0.504 87 G N -0.150 108.797 108.800 0.245 0.000 2.157 87 G HA2 -0.339 3.621 3.960 0.000 0.000 0.239 87 G HA3 -0.339 3.621 3.960 0.000 0.000 0.239 87 G C 0.263 175.206 174.900 0.072 0.000 0.982 87 G CA 0.393 45.620 45.100 0.212 0.000 0.650 87 G HN 0.550 nan 8.290 nan 0.000 0.527 88 Y N 1.038 121.171 120.300 -0.279 0.000 2.109 88 Y HA -0.060 4.490 4.550 0.000 0.000 0.285 88 Y C 2.778 178.427 175.900 -0.417 0.000 1.131 88 Y CA 2.877 60.474 58.100 -0.838 0.000 1.121 88 Y CB -0.431 37.645 38.460 -0.641 0.000 0.987 88 Y HN 0.343 nan 8.280 nan 0.000 0.495 89 Q N 0.054 119.666 119.800 -0.312 0.000 2.096 89 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 89 Q C 2.016 177.883 176.000 -0.222 0.000 0.982 89 Q CA 2.882 58.505 55.803 -0.300 0.000 0.850 89 Q CB -0.749 27.924 28.738 -0.108 0.000 0.901 89 Q HN 0.535 nan 8.270 nan 0.000 0.422 90 T N 0.337 114.814 114.554 -0.128 0.000 2.699 90 T HA -0.240 4.110 4.350 0.000 0.000 0.268 90 T C 1.757 176.408 174.700 -0.081 0.000 1.036 90 T CA 1.667 63.724 62.100 -0.073 0.000 1.147 90 T CB -0.729 68.136 68.868 -0.005 0.000 0.862 90 T HN 0.492 nan 8.240 nan 0.000 0.446 91 A N 1.438 124.188 122.820 -0.117 0.000 1.898 91 A HA 0.001 4.321 4.320 0.000 0.000 0.216 91 A C 2.285 179.865 177.584 -0.007 0.000 1.181 91 A CA 0.970 52.982 52.037 -0.042 0.000 0.620 91 A CB -0.568 18.409 19.000 -0.039 0.000 0.819 91 A HN 0.409 nan 8.150 nan 0.000 0.442 92 I N 0.177 120.626 120.570 -0.202 0.000 2.179 92 I HA -0.240 3.930 4.170 0.000 0.000 0.242 92 I C 2.410 178.493 176.117 -0.057 0.000 1.088 92 I CA 1.327 62.523 61.300 -0.173 0.000 1.357 92 I CB -1.491 36.313 38.000 -0.326 0.000 1.051 92 I HN 0.292 nan 8.210 nan 0.000 0.409 93 L N 0.746 121.918 121.223 -0.086 0.000 2.191 93 L HA -0.133 4.207 4.340 0.000 0.000 0.212 93 L C 2.756 179.604 176.870 -0.037 0.000 1.103 93 L CA 1.080 55.884 54.840 -0.060 0.000 0.769 93 L CB -0.732 41.280 42.059 -0.079 0.000 0.908 93 L HN 0.181 nan 8.230 nan 0.000 0.438 94 A N -1.072 121.727 122.820 -0.035 0.000 1.969 94 A HA -0.175 4.145 4.320 0.000 0.000 0.218 94 A C 2.032 179.543 177.584 -0.123 0.000 1.169 94 A CA 1.062 53.052 52.037 -0.078 0.000 0.635 94 A CB -0.645 18.296 19.000 -0.099 0.000 0.810 94 A HN 0.434 nan 8.150 nan 0.000 0.445 95 H N -1.042 118.002 119.070 -0.043 0.000 2.547 95 H HA 0.171 4.727 4.556 0.000 0.000 0.272 95 H C 1.410 176.721 175.328 -0.029 0.000 0.989 95 H CA 1.000 57.029 56.048 -0.031 0.000 1.214 95 H CB 0.247 29.986 29.762 -0.038 0.000 1.389 95 H HN 0.421 nan 8.280 nan 0.000 0.577 96 L N 0.164 121.422 121.223 0.058 0.000 2.537 96 L HA 0.107 4.447 4.340 0.000 0.000 0.224 96 L C 0.625 177.500 176.870 0.009 0.000 1.065 96 L CA 0.015 54.871 54.840 0.027 0.000 0.860 96 L CB 0.847 42.909 42.059 0.006 0.000 1.086 96 L HN -0.037 nan 8.230 nan 0.000 0.482 97 V N -4.403 115.510 119.914 -0.001 0.000 3.074 97 V HA 0.353 4.474 4.120 0.000 0.000 0.314 97 V C 0.337 176.436 176.094 0.008 0.000 1.117 97 V CA -0.718 61.585 62.300 0.004 0.000 1.014 97 V CB 1.867 33.692 31.823 0.003 0.000 1.057 97 V HN 0.062 nan 8.190 nan 0.000 0.438 98 Q N -0.325 119.493 119.800 0.029 0.000 2.187 98 Q HA 0.159 4.500 4.340 0.000 0.000 0.199 98 Q C 0.439 176.501 176.000 0.104 0.000 0.957 98 Q CA 1.270 57.100 55.803 0.044 0.000 0.857 98 Q CB 0.163 28.924 28.738 0.038 0.000 0.929 98 Q HN 0.811 nan 8.270 nan 0.000 0.453 99 H N -0.472 118.589 119.070 -0.014 0.000 2.782 99 H HA 0.427 4.983 4.556 0.000 0.000 0.347 99 H C -1.892 173.435 175.328 -0.003 0.000 1.038 99 H CA -0.641 55.399 56.048 -0.013 0.000 1.255 99 H CB 1.919 31.670 29.762 -0.019 0.000 1.623 99 H HN -0.030 nan 8.280 nan 0.000 0.525 100 V N 5.970 125.606 119.914 -0.463 0.000 2.487 100 V HA 0.404 4.524 4.120 0.000 0.000 0.298 100 V C -0.771 175.037 176.094 -0.476 0.000 1.028 100 V CA -0.436 61.645 62.300 -0.366 0.000 0.860 100 V CB 0.876 32.596 31.823 -0.172 0.000 0.991 100 V HN 0.830 nan 8.190 nan 0.000 0.427 101 C N 5.157 124.265 119.300 -0.321 0.000 2.350 101 C HA 0.793 5.253 4.460 0.000 0.000 0.348 101 C C 0.545 175.573 174.990 0.064 0.000 1.260 101 C CA -0.073 58.883 59.018 -0.102 0.000 1.966 101 C CB 0.693 28.341 27.740 -0.154 0.000 2.380 101 C HN 0.978 nan 8.230 nan 0.000 0.535 102 S N 1.417 117.262 115.700 0.242 0.000 2.548 102 S HA 0.826 5.297 4.470 0.000 0.000 0.286 102 S C -1.146 173.531 174.600 0.129 0.000 1.098 102 S CA -0.382 57.898 58.200 0.133 0.000 0.930 102 S CB 1.190 64.430 63.200 0.068 0.000 1.070 102 S HN 0.558 nan 8.310 nan 0.000 0.480 103 V N 3.272 123.205 119.914 0.032 0.000 2.588 103 V HA 0.709 4.829 4.120 0.000 0.000 0.304 103 V C -0.738 175.343 176.094 -0.022 0.000 1.042 103 V CA -0.630 61.638 62.300 -0.053 0.000 0.877 103 V CB 1.780 33.552 31.823 -0.085 0.000 0.996 103 V HN 0.859 nan 8.190 nan 0.000 0.425 104 E N 2.861 123.050 120.200 -0.017 0.000 2.292 104 E HA 0.456 4.806 4.350 0.000 0.000 0.272 104 E C 0.477 177.097 176.600 0.033 0.000 0.881 104 E CA -0.731 55.691 56.400 0.038 0.000 0.754 104 E CB 1.810 31.564 29.700 0.090 0.000 1.201 104 E HN 0.620 nan 8.360 nan 0.000 0.425 105 R N 3.929 124.448 120.500 0.031 0.000 2.276 105 R HA 0.297 4.638 4.340 0.000 0.000 0.196 105 R C 0.136 176.534 176.300 0.163 0.000 0.961 105 R CA 0.418 56.511 56.100 -0.012 0.000 1.024 105 R CB -0.109 30.192 30.300 0.002 0.000 0.940 105 R HN 0.374 nan 8.270 nan 0.000 0.480 106 I N 1.741 122.434 120.570 0.206 0.000 2.330 106 I HA 0.295 4.465 4.170 0.000 0.000 0.289 106 I C 1.297 177.516 176.117 0.169 0.000 1.001 106 I CA -0.484 60.937 61.300 0.201 0.000 1.193 106 I CB 1.866 39.934 38.000 0.114 0.000 1.345 106 I HN 0.120 nan 8.210 nan 0.000 0.461 107 K N 4.968 125.357 120.400 -0.018 0.000 2.103 107 K HA -0.080 4.240 4.320 0.000 0.000 0.207 107 K C 1.885 178.481 176.600 -0.006 0.000 1.048 107 K CA 1.641 57.800 56.287 -0.213 0.000 0.930 107 K CB -1.252 30.939 32.500 -0.515 0.000 0.716 107 K HN 0.919 nan 8.250 nan 0.000 0.444 108 G N 0.836 109.646 108.800 0.016 0.000 2.421 108 G HA2 0.040 4.000 3.960 0.000 0.000 0.216 108 G HA3 0.040 4.000 3.960 0.000 0.000 0.216 108 G C 2.000 177.000 174.900 0.167 0.000 1.171 108 G CA 2.278 47.429 45.100 0.084 0.000 0.775 108 G HN 0.974 nan 8.290 nan 0.000 0.543 109 L N 0.465 121.764 121.223 0.127 0.000 2.042 109 L HA 0.012 4.352 4.340 0.000 0.000 0.210 109 L C 2.750 179.703 176.870 0.137 0.000 1.076 109 L CA 2.910 57.825 54.840 0.125 0.000 0.749 109 L CB -1.538 40.585 42.059 0.107 0.000 0.893 109 L HN 0.530 nan 8.230 nan 0.000 0.432 110 Q N -2.123 117.764 119.800 0.145 0.000 2.050 110 Q HA -0.289 4.052 4.340 0.000 0.000 0.202 110 Q C 2.193 178.285 176.000 0.153 0.000 0.980 110 Q CA 2.273 58.159 55.803 0.138 0.000 0.840 110 Q CB -0.417 28.404 28.738 0.139 0.000 0.898 110 Q HN 0.825 nan 8.270 nan 0.000 0.424 111 W N 1.424 122.728 121.300 0.006 0.000 2.321 111 W HA -0.310 4.350 4.660 0.000 0.000 0.306 111 W C 2.540 179.061 176.519 0.003 0.000 1.217 111 W CA 3.399 60.743 57.345 -0.002 0.000 1.257 111 W CB -0.740 28.707 29.460 -0.022 0.000 1.145 111 W HN 0.389 nan 8.180 nan 0.000 0.509 112 Q N 0.071 119.924 119.800 0.088 0.000 2.124 112 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 112 Q C 2.135 178.067 176.000 -0.114 0.000 0.977 112 Q CA 2.690 58.442 55.803 -0.084 0.000 0.850 112 Q CB -1.454 27.317 28.738 0.055 0.000 0.901 112 Q HN 0.524 nan 8.270 nan 0.000 0.429 113 A N 0.198 123.015 122.820 -0.006 0.000 1.897 113 A HA -0.048 4.272 4.320 0.000 0.000 0.215 113 A C 2.436 180.019 177.584 -0.002 0.000 1.181 113 A CA 1.427 53.491 52.037 0.044 0.000 0.620 113 A CB -0.258 18.806 19.000 0.108 0.000 0.821 113 A HN 0.475 nan 8.150 nan 0.000 0.443 114 R N -1.134 119.343 120.500 -0.038 0.000 2.091 114 R HA -0.112 4.228 4.340 0.000 0.000 0.238 114 R C 2.856 179.071 176.300 -0.141 0.000 1.136 114 R CA 2.036 58.102 56.100 -0.056 0.000 0.959 114 R CB -1.457 28.823 30.300 -0.033 0.000 0.856 114 R HN 0.806 nan 8.270 nan 0.000 0.437 115 R N 0.425 120.747 120.500 -0.296 0.000 2.153 115 R HA 0.099 4.439 4.340 0.000 0.000 0.218 115 R C 2.476 178.631 176.300 -0.241 0.000 1.072 115 R CA 1.623 57.515 56.100 -0.345 0.000 0.990 115 R CB -1.392 28.526 30.300 -0.635 0.000 0.889 115 R HN 0.587 nan 8.270 nan 0.000 0.452 116 R N 0.116 120.493 120.500 -0.206 0.000 2.148 116 R HA 0.343 4.683 4.340 0.000 0.000 0.223 116 R C 2.779 179.034 176.300 -0.076 0.000 1.088 116 R CA 1.691 57.673 56.100 -0.196 0.000 0.985 116 R CB -1.630 28.541 30.300 -0.215 0.000 0.880 116 R HN 0.810 nan 8.270 nan 0.000 0.451 117 L N 0.007 121.229 121.223 -0.002 0.000 2.179 117 L HA 0.285 4.625 4.340 0.000 0.000 0.208 117 L C 2.936 179.809 176.870 0.006 0.000 1.096 117 L CA 2.393 57.264 54.840 0.051 0.000 0.779 117 L CB -1.774 40.317 42.059 0.054 0.000 0.922 117 L HN 0.667 nan 8.230 nan 0.000 0.443 118 K N 0.592 120.968 120.400 -0.039 0.000 2.057 118 K HA -0.191 4.130 4.320 0.000 0.000 0.207 118 K C 2.172 178.745 176.600 -0.044 0.000 1.049 118 K CA 2.264 58.524 56.287 -0.045 0.000 0.931 118 K CB -2.265 30.191 32.500 -0.073 0.000 0.714 118 K HN 0.977 nan 8.250 nan 0.000 0.440 119 N N 0.183 118.842 118.700 -0.069 0.000 2.223 119 N HA -0.019 4.721 4.740 0.000 0.000 0.185 119 N C 1.993 177.487 175.510 -0.027 0.000 1.016 119 N CA 1.647 54.657 53.050 -0.066 0.000 0.863 119 N CB -0.522 37.895 38.487 -0.115 0.000 0.983 119 N HN 0.241 nan 8.380 nan 0.000 0.429 120 L N 0.393 121.619 121.223 0.006 0.000 2.591 120 L HA 0.324 4.664 4.340 0.000 0.000 0.228 120 L C 1.489 178.395 176.870 0.060 0.000 1.133 120 L CA 0.826 55.708 54.840 0.070 0.000 0.880 120 L CB -1.828 40.331 42.059 0.168 0.000 1.033 120 L HN 0.899 nan 8.230 nan 0.000 0.450 121 D N -0.051 120.362 120.400 0.022 0.000 2.828 121 D HA -0.195 4.445 4.640 0.000 0.000 0.241 121 D C -0.253 176.043 176.300 -0.007 0.000 1.142 121 D CA 1.116 55.121 54.000 0.007 0.000 0.755 121 D CB -2.010 38.796 40.800 0.010 0.000 1.014 121 D HN 0.506 nan 8.370 nan 0.000 0.420 122 L N -1.396 119.820 121.223 -0.011 0.000 2.385 122 L HA 0.822 5.163 4.340 0.000 0.000 0.273 122 L C 1.090 177.949 176.870 -0.017 0.000 0.990 122 L CA -0.276 54.539 54.840 -0.042 0.000 0.821 122 L CB 2.059 44.082 42.059 -0.061 0.000 1.279 122 L HN 0.700 nan 8.230 nan 0.000 0.412 123 H N 0.750 119.810 119.070 -0.016 0.000 2.767 123 H HA 0.173 4.729 4.556 0.000 0.000 0.260 123 H C 0.501 175.847 175.328 0.031 0.000 1.172 123 H CA 0.153 56.207 56.048 0.010 0.000 1.048 123 H CB 0.091 29.859 29.762 0.011 0.000 1.697 123 H HN 0.694 nan 8.280 nan 0.000 0.606 124 N N 0.888 119.601 118.700 0.021 0.000 2.279 124 N HA 0.155 4.896 4.740 0.000 0.000 0.226 124 N C -0.727 174.812 175.510 0.049 0.000 1.126 124 N CA 0.147 53.238 53.050 0.069 0.000 0.846 124 N CB 0.272 38.789 38.487 0.050 0.000 1.050 124 N HN 0.268 nan 8.380 nan 0.000 0.502 125 V N 0.829 120.758 119.914 0.025 0.000 2.357 125 V HA 0.291 4.411 4.120 0.000 0.000 0.284 125 V C 0.009 176.137 176.094 0.058 0.000 1.018 125 V CA -0.764 61.525 62.300 -0.019 0.000 0.841 125 V CB 1.191 33.016 31.823 0.003 0.000 0.991 125 V HN 0.120 nan 8.190 nan 0.000 0.437 126 S N 3.744 119.467 115.700 0.038 0.000 2.430 126 S HA 0.472 4.943 4.470 0.000 0.000 0.289 126 S C 0.503 175.329 174.600 0.376 0.000 1.143 126 S CA -0.504 57.833 58.200 0.228 0.000 1.067 126 S CB 0.884 64.223 63.200 0.232 0.000 0.964 126 S HN 0.957 nan 8.310 nan 0.000 0.485 127 T N 1.085 115.844 114.554 0.341 0.000 2.929 127 T HA 0.655 5.006 4.350 0.000 0.000 0.284 127 T C -0.388 174.386 174.700 0.123 0.000 1.014 127 T CA -1.055 61.194 62.100 0.249 0.000 1.051 127 T CB 1.238 70.190 68.868 0.139 0.000 1.028 127 T HN 0.558 nan 8.240 nan 0.000 0.485 128 R N 1.375 121.766 120.500 -0.181 0.000 2.502 128 R HA 0.242 4.582 4.340 0.000 0.000 0.298 128 R C -1.411 174.759 176.300 -0.217 0.000 1.018 128 R CA -0.660 55.163 56.100 -0.461 0.000 0.899 128 R CB 0.900 30.365 30.300 -1.393 0.000 1.181 128 R HN 0.977 nan 8.270 nan 0.000 0.444 129 H N 2.971 121.943 119.070 -0.163 0.000 3.017 129 H HA 0.469 5.025 4.556 0.001 0.000 0.276 129 H C -0.398 174.851 175.328 -0.132 0.000 1.062 129 H CA 1.346 57.335 56.048 -0.098 0.000 1.486 129 H CB 0.667 30.402 29.762 -0.043 0.000 1.507 129 H HN 0.861 nan 8.280 nan 0.000 0.508 130 G N 3.396 111.914 108.800 -0.472 0.000 2.495 130 G HA2 0.200 4.160 3.960 0.000 0.000 0.294 130 G HA3 0.200 4.160 3.960 0.000 0.000 0.294 130 G C -1.646 173.110 174.900 -0.241 0.000 1.397 130 G CA -0.870 43.993 45.100 -0.394 0.000 0.790 130 G HN 0.583 nan 8.290 nan 0.000 0.486 131 D N -0.395 119.917 120.400 -0.147 0.000 2.359 131 D HA 0.478 5.118 4.640 0.000 0.000 0.230 131 D C 1.499 177.823 176.300 0.039 0.000 1.118 131 D CA 0.293 54.281 54.000 -0.019 0.000 0.844 131 D CB 1.108 41.911 40.800 0.005 0.000 1.059 131 D HN 0.537 nan 8.370 nan 0.000 0.493 132 G N 2.530 111.360 108.800 0.051 0.000 2.498 132 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 132 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 132 G C 1.052 175.971 174.900 0.033 0.000 1.119 132 G CA 0.059 45.163 45.100 0.006 0.000 0.766 132 G HN 0.585 nan 8.290 nan 0.000 0.552 133 W N 0.411 121.686 121.300 -0.042 0.000 2.468 133 W HA 0.038 4.698 4.660 0.000 0.000 0.262 133 W C 2.367 178.874 176.519 -0.020 0.000 1.241 133 W CA 0.789 58.115 57.345 -0.032 0.000 1.232 133 W CB 0.264 29.705 29.460 -0.032 0.000 1.124 133 W HN 0.180 nan 8.180 nan 0.000 0.597 134 Q N -0.402 119.509 119.800 0.185 0.000 2.392 134 Q HA 0.229 4.569 4.340 0.000 0.000 0.203 134 Q C 1.716 177.787 176.000 0.118 0.000 0.917 134 Q CA 0.973 56.851 55.803 0.126 0.000 0.939 134 Q CB -0.226 28.559 28.738 0.079 0.000 1.063 134 Q HN 0.253 nan 8.270 nan 0.000 0.516 135 G N 1.251 110.108 108.800 0.096 0.000 2.583 135 G HA2 -0.292 3.668 3.960 0.000 0.000 0.292 135 G HA3 -0.292 3.668 3.960 0.000 0.000 0.292 135 G C -0.776 174.266 174.900 0.237 0.000 1.203 135 G CA 0.204 45.383 45.100 0.131 0.000 0.987 135 G HN 0.361 nan 8.290 nan 0.000 0.554 136 W N 0.968 122.355 121.300 0.144 0.000 1.982 136 W HA 0.609 5.269 4.660 0.000 0.000 0.299 136 W C 0.828 177.489 176.519 0.237 0.000 1.011 136 W CA 0.093 57.545 57.345 0.177 0.000 1.324 136 W CB 0.115 29.686 29.460 0.186 0.000 1.372 136 W HN 0.759 nan 8.180 nan 0.000 0.323 137 Q N 2.227 122.289 119.800 0.437 0.000 2.226 137 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 137 Q C 2.142 178.250 176.000 0.180 0.000 0.975 137 Q CA 2.092 58.048 55.803 0.255 0.000 0.866 137 Q CB -0.013 28.829 28.738 0.174 0.000 0.915 137 Q HN 0.555 nan 8.270 nan 0.000 0.440 138 A N -0.122 122.864 122.820 0.277 0.000 2.019 138 A HA -0.115 4.205 4.320 0.000 0.000 0.219 138 A C 2.164 179.721 177.584 -0.044 0.000 1.164 138 A CA 1.611 53.738 52.037 0.151 0.000 0.644 138 A CB -0.277 18.895 19.000 0.287 0.000 0.805 138 A HN 0.417 nan 8.150 nan 0.000 0.449 139 R N -1.471 118.927 120.500 -0.171 0.000 2.472 139 R HA 0.572 4.913 4.340 0.000 0.000 0.279 139 R C 0.716 176.664 176.300 -0.586 0.000 0.953 139 R CA 0.077 55.962 56.100 -0.358 0.000 1.088 139 R CB -0.724 29.200 30.300 -0.626 0.000 1.197 139 R HN 0.713 nan 8.270 nan 0.000 0.536 140 A N 2.519 125.016 122.820 -0.538 0.000 2.296 140 A HA 0.650 4.970 4.320 0.000 0.000 0.264 140 A C -1.823 175.451 177.584 -0.516 0.000 1.097 140 A CA -1.184 50.335 52.037 -0.863 0.000 0.811 140 A CB -0.100 18.735 19.000 -0.275 0.000 1.072 140 A HN 0.187 nan 8.150 nan 0.000 0.495 141 P HA 0.577 nan 4.420 nan 0.000 0.278 141 P C -1.259 175.651 177.300 -0.649 0.000 1.266 141 P CA -0.097 62.740 63.100 -0.438 0.000 0.807 141 P CB 0.461 32.069 31.700 -0.153 0.000 1.094 142 F N -0.812 119.144 119.950 0.010 0.000 2.532 142 F HA 0.253 4.781 4.527 0.000 0.000 0.321 142 F C 1.399 177.204 175.800 0.008 0.000 1.089 142 F CA -0.486 57.515 58.000 0.003 0.000 0.926 142 F CB 1.318 40.320 39.000 0.004 0.000 1.168 142 F HN 0.174 nan 8.300 nan 0.000 0.459 143 D N 1.413 121.926 120.400 0.188 0.000 2.234 143 D HA 0.143 4.783 4.640 0.000 0.000 0.205 143 D C 0.319 176.679 176.300 0.101 0.000 0.962 143 D CA 0.853 54.918 54.000 0.107 0.000 0.855 143 D CB 0.405 41.245 40.800 0.067 0.000 0.951 143 D HN 0.397 nan 8.370 nan 0.000 0.500 144 A N 0.576 123.466 122.820 0.117 0.000 2.459 144 A HA 0.620 4.940 4.320 0.000 0.000 0.296 144 A C -1.032 176.546 177.584 -0.010 0.000 1.039 144 A CA -0.554 51.509 52.037 0.044 0.000 0.698 144 A CB 1.394 20.403 19.000 0.014 0.000 1.261 144 A HN 0.009 nan 8.150 nan 0.000 0.405 145 I N 2.936 123.481 120.570 -0.042 0.000 2.498 145 I HA 0.523 4.693 4.170 0.000 0.000 0.290 145 I C -0.791 175.260 176.117 -0.110 0.000 1.032 145 I CA -0.511 60.716 61.300 -0.122 0.000 1.073 145 I CB 1.980 39.916 38.000 -0.108 0.000 1.251 145 I HN 0.692 nan 8.210 nan 0.000 0.426 146 I N 6.877 127.368 120.570 -0.131 0.000 2.498 146 I HA 0.557 4.727 4.170 0.000 0.000 0.290 146 I C -1.418 174.619 176.117 -0.132 0.000 1.032 146 I CA -0.641 60.588 61.300 -0.120 0.000 1.073 146 I CB 1.839 39.781 38.000 -0.098 0.000 1.251 146 I HN 0.219 nan 8.210 nan 0.000 0.426 147 V N 5.701 125.521 119.914 -0.157 0.000 2.444 147 V HA 0.294 4.414 4.120 0.000 0.000 0.294 147 V C 0.788 176.773 176.094 -0.182 0.000 1.022 147 V CA -0.322 61.874 62.300 -0.173 0.000 0.850 147 V CB 1.494 33.181 31.823 -0.227 0.000 0.992 147 V HN 0.844 nan 8.190 nan 0.000 0.426 148 T N 0.411 114.911 114.554 -0.089 0.000 3.145 148 T HA 0.608 4.958 4.350 0.000 0.000 0.255 148 T C 0.306 175.076 174.700 0.117 0.000 1.039 148 T CA 0.422 62.538 62.100 0.027 0.000 0.928 148 T CB 0.346 69.278 68.868 0.106 0.000 1.029 148 T HN 0.872 nan 8.240 nan 0.000 0.554 149 A N 0.598 123.400 122.820 -0.030 0.000 2.515 149 A HA 0.899 5.220 4.320 0.000 0.000 0.296 149 A C -0.601 176.918 177.584 -0.110 0.000 1.094 149 A CA -0.903 51.155 52.037 0.035 0.000 0.718 149 A CB 1.345 20.376 19.000 0.053 0.000 1.307 149 A HN 0.622 nan 8.150 nan 0.000 0.408 150 A N 2.809 125.609 122.820 -0.032 0.000 2.253 150 A HA 0.741 5.061 4.320 0.000 0.000 0.316 150 A C -2.570 174.991 177.584 -0.039 0.000 1.327 150 A CA -1.604 50.380 52.037 -0.088 0.000 0.917 150 A CB 0.008 18.994 19.000 -0.023 0.000 1.162 150 A HN 0.539 nan 8.150 nan 0.000 0.535 151 P HA 0.260 nan 4.420 nan 0.000 0.276 151 P C -2.262 175.058 177.300 0.034 0.000 1.252 151 P CA -1.534 61.537 63.100 -0.049 0.000 0.802 151 P CB 1.045 32.416 31.700 -0.548 0.000 1.035 152 P HA 0.025 nan 4.420 nan 0.000 0.225 152 P C 0.024 177.390 177.300 0.109 0.000 1.156 152 P CA 1.424 64.605 63.100 0.135 0.000 0.787 152 P CB 0.431 32.230 31.700 0.164 0.000 0.802 153 E N -0.952 119.328 120.200 0.132 0.000 2.378 153 E HA 0.487 4.837 4.350 0.000 0.000 0.265 153 E C -0.410 176.147 176.600 -0.073 0.000 0.932 153 E CA -0.863 55.580 56.400 0.071 0.000 0.795 153 E CB 1.190 30.987 29.700 0.161 0.000 1.296 153 E HN -0.113 nan 8.360 nan 0.000 0.438 154 I N 2.788 123.309 120.570 -0.081 0.000 2.379 154 I HA 0.222 4.393 4.170 0.000 0.000 0.290 154 I C -2.058 173.959 176.117 -0.167 0.000 1.063 154 I CA -1.848 59.351 61.300 -0.168 0.000 1.351 154 I CB 0.508 38.429 38.000 -0.132 0.000 1.410 154 I HN 0.156 nan 8.210 nan 0.000 0.505 155 P HA 0.019 nan 4.420 nan 0.000 0.263 155 P C 0.694 177.947 177.300 -0.080 0.000 1.195 155 P CA 0.162 63.163 63.100 -0.165 0.000 0.762 155 P CB 0.540 32.026 31.700 -0.356 0.000 0.799 156 T N 2.156 116.714 114.554 0.006 0.000 2.788 156 T HA -0.183 4.167 4.350 0.000 0.000 0.268 156 T C 1.792 176.461 174.700 -0.052 0.000 1.044 156 T CA 1.763 63.834 62.100 -0.048 0.000 1.139 156 T CB -0.415 68.452 68.868 -0.002 0.000 0.867 156 T HN 0.450 nan 8.240 nan 0.000 0.454 157 A N 1.400 124.228 122.820 0.014 0.000 1.933 157 A HA 0.012 4.332 4.320 0.000 0.000 0.218 157 A C 2.233 179.832 177.584 0.024 0.000 1.175 157 A CA 1.139 53.200 52.037 0.040 0.000 0.628 157 A CB -0.802 18.248 19.000 0.084 0.000 0.814 157 A HN 0.504 nan 8.150 nan 0.000 0.444 158 L N -1.372 119.834 121.223 -0.028 0.000 2.275 158 L HA -0.114 4.226 4.340 0.000 0.000 0.215 158 L C 2.635 179.472 176.870 -0.056 0.000 1.119 158 L CA 0.844 55.660 54.840 -0.040 0.000 0.790 158 L CB -0.432 41.560 42.059 -0.111 0.000 0.919 158 L HN 0.455 nan 8.230 nan 0.000 0.443 159 M N -1.207 118.289 119.600 -0.173 0.000 2.248 159 M HA -0.082 4.398 4.480 0.000 0.000 0.265 159 M C 2.249 178.494 176.300 -0.091 0.000 1.079 159 M CA 1.375 56.467 55.300 -0.345 0.000 1.150 159 M CB -0.362 31.623 32.600 -1.024 0.000 1.366 159 M HN 0.100 nan 8.290 nan 0.000 0.433 160 T N 0.603 115.120 114.554 -0.060 0.000 2.803 160 T HA -0.180 4.170 4.350 0.000 0.000 0.269 160 T C 1.578 176.367 174.700 0.148 0.000 1.052 160 T CA 1.223 63.380 62.100 0.095 0.000 1.136 160 T CB -0.253 68.650 68.868 0.057 0.000 0.864 160 T HN 0.468 nan 8.240 nan 0.000 0.467 161 Q N 0.031 119.920 119.800 0.147 0.000 2.403 161 Q HA 0.257 4.597 4.340 0.000 0.000 0.203 161 Q C -0.019 176.116 176.000 0.225 0.000 0.932 161 Q CA -0.093 55.823 55.803 0.189 0.000 0.945 161 Q CB -0.059 28.855 28.738 0.295 0.000 1.045 161 Q HN 0.490 nan 8.270 nan 0.000 0.511 162 L N 1.317 122.678 121.223 0.230 0.000 2.380 162 L HA 0.100 4.440 4.340 0.000 0.000 0.273 162 L C 0.420 177.372 176.870 0.138 0.000 1.138 162 L CA -0.404 54.566 54.840 0.217 0.000 0.832 162 L CB 0.424 42.644 42.059 0.269 0.000 1.124 162 L HN 0.044 nan 8.230 nan 0.000 0.454 163 D N 1.455 121.904 120.400 0.081 0.000 2.398 163 D HA 0.006 4.646 4.640 0.000 0.000 0.247 163 D C -0.103 176.204 176.300 0.012 0.000 1.227 163 D CA -0.426 53.588 54.000 0.024 0.000 0.980 163 D CB 0.850 41.647 40.800 -0.005 0.000 1.106 163 D HN 0.395 nan 8.370 nan 0.000 0.493 164 E N -0.515 119.674 120.200 -0.018 0.000 2.558 164 E HA 0.266 4.616 4.350 0.000 0.000 0.255 164 E C 0.869 177.453 176.600 -0.026 0.000 0.968 164 E CA 1.285 57.661 56.400 -0.040 0.000 0.939 164 E CB -0.213 29.462 29.700 -0.042 0.000 0.921 164 E HN 0.600 nan 8.360 nan 0.000 0.477 165 G N 2.778 111.556 108.800 -0.036 0.000 2.179 165 G HA2 -0.240 3.721 3.960 0.000 0.000 0.260 165 G HA3 -0.240 3.721 3.960 0.000 0.000 0.260 165 G C 0.604 175.508 174.900 0.007 0.000 0.977 165 G CA 0.100 45.189 45.100 -0.018 0.000 0.641 165 G HN 0.919 nan 8.290 nan 0.000 0.533 166 G N -0.492 108.325 108.800 0.028 0.000 2.554 166 G HA2 0.490 4.450 3.960 0.000 0.000 0.238 166 G HA3 0.490 4.450 3.960 0.000 0.000 0.238 166 G C -0.066 174.874 174.900 0.066 0.000 1.259 166 G CA -0.064 45.075 45.100 0.065 0.000 0.843 166 G HN 0.767 nan 8.290 nan 0.000 0.582 167 I N 0.978 121.584 120.570 0.059 0.000 2.436 167 I HA 0.265 4.436 4.170 0.000 0.000 0.289 167 I C -0.641 175.495 176.117 0.033 0.000 1.010 167 I CA -0.763 60.563 61.300 0.043 0.000 1.098 167 I CB 2.001 40.012 38.000 0.019 0.000 1.266 167 I HN 0.323 nan 8.210 nan 0.000 0.434 168 L N 8.453 129.693 121.223 0.028 0.000 2.307 168 L HA 0.701 5.041 4.340 0.000 0.000 0.284 168 L C -1.105 175.742 176.870 -0.038 0.000 1.023 168 L CA -0.320 54.514 54.840 -0.011 0.000 0.810 168 L CB 1.682 43.734 42.059 -0.013 0.000 1.231 168 L HN 0.333 nan 8.230 nan 0.000 0.423 169 V N 6.874 126.747 119.914 -0.069 0.000 2.444 169 V HA 0.616 4.736 4.120 0.000 0.000 0.294 169 V C -0.403 175.608 176.094 -0.139 0.000 1.022 169 V CA -0.463 61.785 62.300 -0.086 0.000 0.850 169 V CB 1.407 33.185 31.823 -0.074 0.000 0.992 169 V HN 0.862 nan 8.190 nan 0.000 0.426 170 L N 4.003 125.128 121.223 -0.163 0.000 2.506 170 L HA 0.829 5.169 4.340 0.000 0.000 0.257 170 L C -3.036 173.674 176.870 -0.266 0.000 0.964 170 L CA -1.957 52.735 54.840 -0.247 0.000 0.836 170 L CB 3.010 44.925 42.059 -0.239 0.000 1.384 170 L HN 0.340 nan 8.230 nan 0.000 0.410 171 P HA 0.282 nan 4.420 nan 0.000 0.281 171 P C -1.027 176.148 177.300 -0.208 0.000 1.252 171 P CA -0.213 62.673 63.100 -0.356 0.000 0.778 171 P CB 1.862 33.122 31.700 -0.733 0.000 0.895 172 V N 3.183 123.048 119.914 -0.082 0.000 2.588 172 V HA 0.875 4.995 4.120 0.000 0.000 0.304 172 V C 0.558 176.677 176.094 0.042 0.000 1.042 172 V CA 0.084 62.363 62.300 -0.035 0.000 0.877 172 V CB 1.290 33.102 31.823 -0.019 0.000 0.996 172 V HN 1.054 nan 8.190 nan 0.000 0.425 173 G N 3.801 112.625 108.800 0.041 0.000 2.369 173 G HA2 0.278 4.239 3.960 0.000 0.000 0.293 173 G HA3 0.278 4.239 3.960 0.000 0.000 0.293 173 G C -0.660 174.277 174.900 0.061 0.000 1.301 173 G CA 0.186 45.327 45.100 0.069 0.000 0.913 173 G HN 0.593 nan 8.290 nan 0.000 0.540 174 E N -1.613 118.623 120.200 0.060 0.000 2.872 174 E HA 0.429 4.779 4.350 0.000 0.000 0.221 174 E C 2.628 179.251 176.600 0.039 0.000 1.119 174 E CA 0.986 57.419 56.400 0.055 0.000 1.048 174 E CB -0.080 29.654 29.700 0.057 0.000 2.574 174 E HN 0.668 nan 8.360 nan 0.000 0.568 175 E N -0.164 120.057 120.200 0.034 0.000 2.077 175 E HA -0.096 4.254 4.350 0.000 0.000 0.193 175 E C 0.682 177.282 176.600 -0.000 0.000 0.989 175 E CA 1.937 58.350 56.400 0.021 0.000 0.800 175 E CB -1.023 28.692 29.700 0.025 0.000 0.746 175 E HN 0.524 nan 8.360 nan 0.000 0.452 176 H N -0.225 118.849 119.070 0.006 0.000 2.587 176 H HA 0.752 5.308 4.556 0.000 0.000 0.325 176 H C -0.368 174.899 175.328 -0.102 0.000 1.012 176 H CA -0.566 55.445 56.048 -0.061 0.000 1.213 176 H CB 0.535 30.319 29.762 0.038 0.000 1.431 176 H HN 0.410 nan 8.280 nan 0.000 0.492 177 Q N 1.335 120.994 119.800 -0.234 0.000 2.306 177 Q HA 0.554 4.894 4.340 0.000 0.000 0.265 177 Q C -1.401 174.344 176.000 -0.423 0.000 1.022 177 Q CA -0.794 54.913 55.803 -0.161 0.000 0.853 177 Q CB 2.696 31.417 28.738 -0.029 0.000 1.327 177 Q HN 0.799 nan 8.270 nan 0.000 0.449 178 Y N 0.469 120.783 120.300 0.024 0.000 2.442 178 Y HA 0.331 4.881 4.550 0.001 0.000 0.344 178 Y C -0.701 175.190 175.900 -0.014 0.000 0.976 178 Y CA -1.044 57.068 58.100 0.020 0.000 1.040 178 Y CB 1.399 39.867 38.460 0.012 0.000 1.228 178 Y HN 0.484 nan 8.280 nan 0.000 0.451 179 L N 5.129 126.434 121.223 0.136 0.000 2.418 179 L HA 0.339 4.679 4.340 0.000 0.000 0.274 179 L C -0.807 176.092 176.870 0.049 0.000 1.135 179 L CA -0.036 54.828 54.840 0.040 0.000 0.870 179 L CB -0.175 41.916 42.059 0.054 0.000 1.154 179 L HN 0.439 nan 8.230 nan 0.000 0.462 180 K N 4.731 125.127 120.400 -0.007 0.000 2.318 180 K HA 0.510 4.831 4.320 0.000 0.000 0.249 180 K C -1.005 175.581 176.600 -0.023 0.000 0.942 180 K CA -0.917 55.368 56.287 -0.004 0.000 0.808 180 K CB 2.390 34.882 32.500 -0.013 0.000 1.189 180 K HN 0.544 nan 8.250 nan 0.000 0.428 181 R N 0.819 121.314 120.500 -0.008 0.000 2.480 181 R HA 0.440 4.780 4.340 0.000 0.000 0.306 181 R C -1.423 174.883 176.300 0.010 0.000 0.958 181 R CA -0.513 55.584 56.100 -0.005 0.000 0.861 181 R CB 1.158 31.459 30.300 0.001 0.000 1.171 181 R HN 0.310 nan 8.270 nan 0.000 0.445 182 V N 4.919 124.846 119.914 0.021 0.000 2.448 182 V HA 0.562 4.682 4.120 0.000 0.000 0.295 182 V C -0.167 175.985 176.094 0.097 0.000 1.025 182 V CA -0.795 61.544 62.300 0.065 0.000 0.859 182 V CB 1.623 33.482 31.823 0.060 0.000 0.988 182 V HN 0.702 nan 8.190 nan 0.000 0.431 183 R N 3.139 123.703 120.500 0.107 0.000 2.437 183 R HA 0.492 4.832 4.340 0.000 0.000 0.310 183 R C -0.377 175.959 176.300 0.061 0.000 0.955 183 R CA -0.859 55.285 56.100 0.073 0.000 0.851 183 R CB 1.688 32.004 30.300 0.026 0.000 1.161 183 R HN 0.742 nan 8.270 nan 0.000 0.446 184 R N 2.904 123.417 120.500 0.021 0.000 2.267 184 R HA 0.120 4.461 4.340 0.000 0.000 0.319 184 R C -0.636 175.535 176.300 -0.216 0.000 1.067 184 R CA -0.271 55.687 56.100 -0.236 0.000 0.936 184 R CB 0.499 30.697 30.300 -0.171 0.000 1.006 184 R HN 0.313 nan 8.270 nan 0.000 0.452 185 R N 4.151 124.480 120.500 -0.284 0.000 2.407 185 R HA 0.314 4.654 4.340 0.000 0.000 0.298 185 R C 0.132 176.313 176.300 -0.198 0.000 1.166 185 R CA 0.635 56.630 56.100 -0.176 0.000 1.006 185 R CB 0.817 31.049 30.300 -0.113 0.000 1.145 185 R HN 0.897 nan 8.270 nan 0.000 0.538 186 G N 2.542 111.242 108.800 -0.167 0.000 2.565 186 G HA2 -0.365 3.596 3.960 0.000 0.000 0.295 186 G HA3 -0.365 3.596 3.960 0.000 0.000 0.295 186 G C 0.709 175.491 174.900 -0.197 0.000 1.165 186 G CA 0.077 45.092 45.100 -0.142 0.000 0.977 186 G HN 0.884 nan 8.290 nan 0.000 0.546 187 G N 0.682 109.385 108.800 -0.162 0.000 3.141 187 G HA2 0.489 4.450 3.960 0.000 0.000 0.218 187 G HA3 0.489 4.450 3.960 0.000 0.000 0.218 187 G C 0.479 175.243 174.900 -0.227 0.000 1.170 187 G CA 1.132 46.138 45.100 -0.156 0.000 0.769 187 G HN 0.689 nan 8.290 nan 0.000 0.546 188 E N -0.788 119.212 120.200 -0.334 0.000 2.249 188 E HA 0.616 4.966 4.350 0.000 0.000 0.263 188 E C -1.466 174.778 176.600 -0.593 0.000 0.950 188 E CA -0.791 55.442 56.400 -0.278 0.000 0.827 188 E CB 1.815 31.438 29.700 -0.129 0.000 1.220 188 E HN 0.089 nan 8.360 nan 0.000 0.411 189 F N 1.095 121.046 119.950 0.001 0.000 2.518 189 F HA 0.445 4.972 4.527 0.000 0.000 0.323 189 F C -0.246 175.552 175.800 -0.004 0.000 1.129 189 F CA -0.685 57.314 58.000 -0.001 0.000 0.920 189 F CB 1.078 40.078 39.000 0.000 0.000 1.160 189 F HN 0.163 nan 8.300 nan 0.000 0.440 190 I N 4.910 125.554 120.570 0.124 0.000 2.339 190 I HA 0.401 4.571 4.170 0.000 0.000 0.290 190 I C -0.613 175.546 176.117 0.071 0.000 0.994 190 I CA -0.405 60.937 61.300 0.069 0.000 1.191 190 I CB 1.259 39.275 38.000 0.026 0.000 1.343 190 I HN 0.453 nan 8.210 nan 0.000 0.458 191 I N 5.811 126.412 120.570 0.052 0.000 2.330 191 I HA 0.311 4.482 4.170 0.000 0.000 0.289 191 I C -0.532 175.591 176.117 0.011 0.000 1.001 191 I CA -0.362 60.957 61.300 0.032 0.000 1.193 191 I CB 1.056 39.069 38.000 0.021 0.000 1.345 191 I HN 0.498 nan 8.210 nan 0.000 0.461 192 D N 4.191 124.596 120.400 0.008 0.000 2.269 192 D HA 0.400 5.041 4.640 0.000 0.000 0.244 192 D C -0.501 175.798 176.300 -0.003 0.000 0.992 192 D CA -0.307 53.693 54.000 -0.000 0.000 0.894 192 D CB 2.503 43.306 40.800 0.005 0.000 1.248 192 D HN 0.300 nan 8.370 nan 0.000 0.468 193 T N 0.286 114.834 114.554 -0.010 0.000 2.794 193 T HA 0.256 4.606 4.350 0.000 0.000 0.280 193 T C 1.208 175.929 174.700 0.035 0.000 0.987 193 T CA -0.567 61.535 62.100 0.003 0.000 0.993 193 T CB 1.772 70.603 68.868 -0.061 0.000 0.939 193 T HN 0.254 nan 8.240 nan 0.000 0.449 194 V N 1.624 121.579 119.914 0.068 0.000 2.922 194 V HA 0.452 4.572 4.120 0.000 0.000 0.242 194 V C 0.238 176.399 176.094 0.112 0.000 1.094 194 V CA 0.847 63.191 62.300 0.073 0.000 1.106 194 V CB -0.159 31.698 31.823 0.056 0.000 0.799 194 V HN 1.021 nan 8.190 nan 0.000 0.474 195 E N -0.064 120.232 120.200 0.161 0.000 2.411 195 E HA 0.621 4.971 4.350 0.000 0.000 0.279 195 E C -0.879 175.856 176.600 0.225 0.000 1.132 195 E CA -0.465 56.050 56.400 0.192 0.000 0.876 195 E CB 0.859 30.652 29.700 0.156 0.000 1.335 195 E HN 0.518 nan 8.360 nan 0.000 0.436 196 A N 0.667 123.574 122.820 0.145 0.000 2.363 196 A HA 0.695 5.015 4.320 0.000 0.000 0.270 196 A C 0.212 177.783 177.584 -0.023 0.000 1.121 196 A CA 0.161 52.154 52.037 -0.073 0.000 0.800 196 A CB 0.430 19.372 19.000 -0.098 0.000 1.052 196 A HN 1.220 nan 8.150 nan 0.000 0.493 197 V N -2.477 117.399 119.914 -0.063 0.000 3.232 197 V HA 1.017 5.137 4.120 0.000 0.000 0.303 197 V C -0.397 175.735 176.094 0.065 0.000 1.311 197 V CA -0.466 61.884 62.300 0.084 0.000 1.061 197 V CB 1.242 33.254 31.823 0.315 0.000 1.085 197 V HN 1.741 nan 8.190 nan 0.000 0.447 198 R N 0.906 121.465 120.500 0.097 0.000 2.539 198 R HA 0.838 5.179 4.340 0.000 0.000 0.295 198 R C -1.638 174.692 176.300 0.051 0.000 1.138 198 R CA -0.305 55.839 56.100 0.073 0.000 0.936 198 R CB 1.028 31.323 30.300 -0.010 0.000 1.182 198 R HN 0.822 nan 8.270 nan 0.000 0.459 199 F N 0.872 120.813 119.950 -0.015 0.000 2.575 199 F HA 0.700 5.227 4.527 0.001 0.000 0.330 199 F C 1.284 177.087 175.800 0.004 0.000 1.056 199 F CA -1.118 56.881 58.000 -0.002 0.000 0.964 199 F CB 2.453 41.449 39.000 -0.007 0.000 1.258 199 F HN 0.500 nan 8.300 nan 0.000 0.484 200 V N 0.403 120.432 119.914 0.193 0.000 3.096 200 V HA 0.279 4.399 4.120 0.000 0.000 0.306 200 V C -2.434 173.747 176.094 0.145 0.000 1.088 200 V CA -1.514 60.864 62.300 0.131 0.000 1.129 200 V CB -0.220 31.663 31.823 0.100 0.000 1.014 200 V HN 0.481 nan 8.190 nan 0.000 0.486 201 P HA 0.257 nan 4.420 nan 0.000 0.277 201 P C -0.727 176.643 177.300 0.117 0.000 1.240 201 P CA -0.538 62.629 63.100 0.111 0.000 0.798 201 P CB 1.078 32.842 31.700 0.107 0.000 0.979 202 L N 3.774 125.070 121.223 0.122 0.000 2.312 202 L HA 0.137 4.477 4.340 0.000 0.000 0.287 202 L C -0.373 176.706 176.870 0.349 0.000 1.091 202 L CA -0.366 54.563 54.840 0.149 0.000 0.846 202 L CB -0.144 41.895 42.059 -0.033 0.000 1.219 202 L HN 0.049 nan 8.230 nan 0.000 0.439 203 V N 5.640 125.700 119.914 0.243 0.000 2.521 203 V HA 0.104 4.225 4.120 0.000 0.000 0.286 203 V C 0.688 176.906 176.094 0.206 0.000 1.034 203 V CA -0.290 62.125 62.300 0.191 0.000 1.045 203 V CB 0.610 32.493 31.823 0.100 0.000 0.974 203 V HN 0.700 nan 8.190 nan 0.000 0.480 204 K N 3.434 123.841 120.400 0.011 0.000 2.090 204 K HA 0.603 4.923 4.320 0.000 0.000 0.250 204 K C 0.940 177.408 176.600 -0.220 0.000 1.004 204 K CA 0.543 56.604 56.287 -0.377 0.000 0.919 204 K CB 1.021 32.943 32.500 -0.962 0.000 1.045 204 K HN 0.921 nan 8.250 nan 0.000 0.471 205 G N -0.092 108.566 108.800 -0.237 0.000 2.514 205 G HA2 -0.342 3.618 3.960 0.000 0.000 0.265 205 G HA3 -0.342 3.618 3.960 0.000 0.000 0.265 205 G C -0.241 174.608 174.900 -0.084 0.000 1.150 205 G CA 0.198 45.208 45.100 -0.150 0.000 0.959 205 G HN 0.923 nan 8.290 nan 0.000 0.556 206 E N -0.224 119.937 120.200 -0.066 0.000 2.558 206 E HA 0.608 4.958 4.350 0.000 0.000 0.255 206 E C 1.217 177.800 176.600 -0.027 0.000 0.968 206 E CA 1.177 57.552 56.400 -0.042 0.000 0.939 206 E CB -0.483 29.199 29.700 -0.030 0.000 0.921 206 E HN 2.337 nan 8.360 nan 0.000 0.477 207 L N 0.737 121.941 121.223 -0.031 0.000 2.475 207 L HA 0.864 5.204 4.340 0.000 0.000 0.250 207 L C 1.055 177.957 176.870 0.054 0.000 1.224 207 L CA 0.045 54.872 54.840 -0.022 0.000 0.821 207 L CB 0.127 42.107 42.059 -0.131 0.000 1.141 207 L HN 1.470 nan 8.230 nan 0.000 0.494 208 A N 0.000 122.892 122.820 0.120 0.000 2.254 208 A HA 0.000 4.320 4.320 0.000 0.000 0.244 208 A CA 0.000 52.107 52.037 0.117 0.000 0.836 208 A CB 0.000 19.050 19.000 0.083 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486