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 2fec_1_O DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 2 I N 0.340 120.905 120.570 -0.008 0.000 2.648 2 I HA 0.184 4.356 4.170 0.003 0.000 0.284 2 I C 0.384 176.496 176.117 -0.009 0.000 1.153 2 I CA -0.399 60.900 61.300 -0.002 0.000 1.426 2 I CB 0.468 38.467 38.000 -0.001 0.000 1.381 2 I HN 0.283 nan 8.210 nan 0.000 0.571 3 V N 7.554 127.471 119.914 0.004 0.000 2.325 3 V HA 0.323 4.445 4.120 0.003 0.000 0.280 3 V C 0.241 176.347 176.094 0.020 0.000 1.016 3 V CA -0.620 61.686 62.300 0.010 0.000 0.818 3 V CB 1.233 33.065 31.823 0.015 0.000 1.019 3 V HN 0.436 nan 8.190 nan 0.000 0.434 4 L N 4.505 125.738 121.223 0.018 0.000 2.331 4 L HA 0.501 4.842 4.340 0.003 0.000 0.278 4 L C 0.234 177.134 176.870 0.050 0.000 1.106 4 L CA 0.257 55.112 54.840 0.025 0.000 0.824 4 L CB 1.201 43.259 42.059 -0.002 0.000 1.142 4 L HN 0.617 nan 8.230 nan 0.000 0.443 5 T N 2.172 116.761 114.554 0.058 0.000 2.892 5 T HA 0.274 4.626 4.350 0.003 0.000 0.311 5 T C -0.404 174.349 174.700 0.088 0.000 1.033 5 T CA -0.776 61.366 62.100 0.069 0.000 0.991 5 T CB 1.158 70.060 68.868 0.056 0.000 0.981 5 T HN 0.441 nan 8.240 nan 0.000 0.457 6 Q N 1.791 121.653 119.800 0.105 0.000 2.307 6 Q HA 0.256 4.598 4.340 0.003 0.000 0.259 6 Q C 1.078 177.143 176.000 0.109 0.000 0.998 6 Q CA -0.351 55.532 55.803 0.134 0.000 0.923 6 Q CB 1.359 30.195 28.738 0.163 0.000 1.196 6 Q HN 0.675 nan 8.270 nan 0.000 0.416 7 S N 3.526 119.291 115.700 0.108 0.000 2.348 7 S HA -0.017 4.455 4.470 0.003 0.000 0.221 7 S C -1.379 173.261 174.600 0.067 0.000 1.033 7 S CA 0.561 58.808 58.200 0.079 0.000 1.010 7 S CB -0.396 62.848 63.200 0.074 0.000 0.891 7 S HN 0.542 nan 8.310 nan 0.000 0.442 8 P HA 0.447 nan 4.420 nan 0.000 0.292 8 P C -0.118 177.218 177.300 0.061 0.000 1.326 8 P CA -0.181 62.954 63.100 0.059 0.000 0.787 8 P CB 1.391 33.125 31.700 0.058 0.000 0.903 9 A N 4.731 127.577 122.820 0.043 0.000 1.832 9 A HA 0.123 4.445 4.320 0.003 0.000 0.214 9 A C 0.818 178.417 177.584 0.025 0.000 1.242 9 A CA 0.970 53.028 52.037 0.034 0.000 0.603 9 A CB -0.708 18.305 19.000 0.021 0.000 0.902 9 A HN 0.561 nan 8.150 nan 0.000 0.455 10 I N -0.190 120.389 120.570 0.016 0.000 2.603 10 I HA 0.612 4.784 4.170 0.003 0.000 0.300 10 I C -0.246 175.888 176.117 0.029 0.000 1.017 10 I CA -0.520 60.790 61.300 0.016 0.000 1.098 10 I CB 1.878 39.875 38.000 -0.004 0.000 1.279 10 I HN 0.615 nan 8.210 nan 0.000 0.437 11 M N 1.647 121.274 119.600 0.046 0.000 2.694 11 M HA 0.628 5.109 4.480 0.003 0.000 0.276 11 M C -1.755 174.592 176.300 0.079 0.000 1.167 11 M CA -0.559 54.775 55.300 0.056 0.000 0.849 11 M CB 2.280 34.909 32.600 0.049 0.000 1.705 11 M HN 0.360 nan 8.290 nan 0.000 0.504 12 S N 0.790 116.543 115.700 0.089 0.000 2.538 12 S HA 0.974 5.445 4.470 0.003 0.000 0.288 12 S C -1.258 173.385 174.600 0.072 0.000 1.108 12 S CA -0.573 57.694 58.200 0.111 0.000 0.971 12 S CB 2.034 65.358 63.200 0.206 0.000 1.041 12 S HN 0.967 nan 8.310 nan 0.000 0.483 13 A N 1.695 124.543 122.820 0.046 0.000 2.520 13 A HA 0.887 5.208 4.320 0.003 0.000 0.298 13 A C -0.460 177.120 177.584 -0.008 0.000 1.051 13 A CA -0.687 51.358 52.037 0.014 0.000 0.690 13 A CB 1.143 20.144 19.000 0.002 0.000 1.281 13 A HN 1.063 nan 8.150 nan 0.000 0.402 14 A N 2.131 124.937 122.820 -0.024 0.000 2.351 14 A HA 0.689 5.011 4.320 0.003 0.000 0.257 14 A C -2.456 175.105 177.584 -0.038 0.000 1.087 14 A CA -1.432 50.580 52.037 -0.041 0.000 0.798 14 A CB -0.568 18.404 19.000 -0.047 0.000 1.033 14 A HN 0.516 nan 8.150 nan 0.000 0.488 15 P HA 0.256 nan 4.420 nan 0.000 0.256 15 P C 0.376 177.654 177.300 -0.037 0.000 1.189 15 P CA 2.081 65.160 63.100 -0.035 0.000 0.808 15 P CB 0.015 31.696 31.700 -0.031 0.000 0.793 16 G N 1.798 110.572 108.800 -0.044 0.000 2.943 16 G HA2 -0.028 3.933 3.960 0.003 0.000 0.250 16 G HA3 -0.028 3.933 3.960 0.003 0.000 0.250 16 G C -1.105 173.765 174.900 -0.049 0.000 0.996 16 G CA -0.698 44.373 45.100 -0.048 0.000 1.248 16 G HN 0.544 nan 8.290 nan 0.000 0.589 17 D N -0.127 120.236 120.400 -0.062 0.000 2.609 17 D HA 0.391 5.033 4.640 0.003 0.000 0.239 17 D C -0.474 175.781 176.300 -0.075 0.000 1.229 17 D CA -0.736 53.230 54.000 -0.057 0.000 0.808 17 D CB 1.670 42.443 40.800 -0.045 0.000 1.448 17 D HN 0.220 nan 8.370 nan 0.000 0.433 18 K N 2.144 122.506 120.400 -0.065 0.000 2.250 18 K HA 0.385 4.706 4.320 0.003 0.000 0.285 18 K C -1.000 175.557 176.600 -0.072 0.000 1.097 18 K CA -0.417 55.826 56.287 -0.074 0.000 0.913 18 K CB 0.295 32.761 32.500 -0.058 0.000 1.179 18 K HN 0.142 nan 8.250 nan 0.000 0.462 19 V N 3.619 123.474 119.914 -0.098 0.000 2.398 19 V HA 0.348 4.470 4.120 0.003 0.000 0.286 19 V C -0.380 175.651 176.094 -0.105 0.000 1.026 19 V CA -0.737 61.509 62.300 -0.089 0.000 0.868 19 V CB 1.618 33.382 31.823 -0.099 0.000 0.982 19 V HN 0.784 nan 8.190 nan 0.000 0.443 20 T N 4.600 119.111 114.554 -0.071 0.000 2.985 20 T HA 0.512 4.864 4.350 0.003 0.000 0.315 20 T C -0.465 174.216 174.700 -0.032 0.000 1.001 20 T CA -0.484 61.575 62.100 -0.069 0.000 1.016 20 T CB 0.945 69.787 68.868 -0.045 0.000 0.993 20 T HN 0.696 nan 8.240 nan 0.000 0.454 21 M N 1.060 120.631 119.600 -0.048 0.000 2.101 21 M HA 0.536 5.018 4.480 0.003 0.000 0.340 21 M C -0.593 175.794 176.300 0.144 0.000 1.057 21 M CA -0.636 54.689 55.300 0.042 0.000 0.984 21 M CB 0.743 33.378 32.600 0.058 0.000 1.560 21 M HN 0.196 nan 8.290 nan 0.000 0.435 22 T N 2.346 116.997 114.554 0.162 0.000 2.918 22 T HA 0.231 4.582 4.350 0.003 0.000 0.302 22 T C -0.404 174.472 174.700 0.294 0.000 1.045 22 T CA -0.375 61.850 62.100 0.208 0.000 1.114 22 T CB 0.933 69.877 68.868 0.127 0.000 0.965 22 T HN 0.853 nan 8.240 nan 0.000 0.540 23 c N 3.884 122.679 118.600 0.324 0.000 2.455 23 c HA 0.564 5.136 4.570 0.003 0.000 0.321 23 c C -0.034 174.166 174.090 0.182 0.000 1.102 23 c CA -0.642 55.822 56.329 0.225 0.000 1.413 23 c CB -1.045 41.531 42.510 0.110 0.000 1.952 23 c HN 0.881 nan 8.230 nan 0.000 0.428 24 S N 4.191 119.968 115.700 0.128 0.000 2.457 24 S HA 0.719 5.191 4.470 0.003 0.000 0.289 24 S C 0.387 175.037 174.600 0.083 0.000 1.163 24 S CA -0.333 57.928 58.200 0.102 0.000 1.078 24 S CB 1.490 64.734 63.200 0.073 0.000 0.987 24 S HN 1.105 nan 8.310 nan 0.000 0.482 25 A N 2.299 125.172 122.820 0.088 0.000 2.259 25 A HA 0.587 4.909 4.320 0.003 0.000 0.278 25 A C 1.395 179.008 177.584 0.047 0.000 1.107 25 A CA -0.090 51.987 52.037 0.067 0.000 0.828 25 A CB 0.126 19.178 19.000 0.087 0.000 1.111 25 A HN 0.878 nan 8.150 nan 0.000 0.498 26 S N -0.530 115.192 115.700 0.037 0.000 2.387 26 S HA 0.088 4.559 4.470 0.003 0.000 0.221 26 S C 1.206 175.824 174.600 0.029 0.000 1.041 26 S CA 1.242 59.460 58.200 0.029 0.000 0.959 26 S CB -0.306 62.908 63.200 0.022 0.000 0.843 26 S HN 0.605 nan 8.310 nan 0.000 0.488 27 S N 0.294 116.013 115.700 0.033 0.000 4.093 27 S HA 0.609 5.080 4.470 0.003 0.000 0.213 27 S C -0.321 174.304 174.600 0.042 0.000 1.039 27 S CA -0.564 57.656 58.200 0.033 0.000 1.687 27 S CB 0.767 63.986 63.200 0.033 0.000 0.882 27 S HN 0.362 nan 8.310 nan 0.000 0.701 28 S N 1.340 117.068 115.700 0.046 0.000 2.456 28 S HA 0.673 5.145 4.470 0.003 0.000 0.316 28 S C -0.692 173.954 174.600 0.076 0.000 1.089 28 S CA -0.621 57.612 58.200 0.055 0.000 1.101 28 S CB 0.429 63.654 63.200 0.042 0.000 0.995 28 S HN 0.489 nan 8.310 nan 0.000 0.468 29 V N 2.166 122.147 119.914 0.112 0.000 3.113 29 V HA 1.033 5.155 4.120 0.003 0.000 0.316 29 V C -0.435 175.761 176.094 0.169 0.000 1.125 29 V CA -0.946 61.431 62.300 0.128 0.000 1.026 29 V CB 1.734 33.622 31.823 0.108 0.000 1.080 29 V HN 0.856 nan 8.190 nan 0.000 0.444 30 S N -0.267 115.503 115.700 0.116 0.000 2.536 30 S HA 0.685 5.157 4.470 0.003 0.000 0.271 30 S C -0.966 173.665 174.600 0.051 0.000 1.134 30 S CA -0.536 57.723 58.200 0.099 0.000 0.897 30 S CB 0.916 64.221 63.200 0.175 0.000 1.094 30 S HN 1.604 nan 8.310 nan 0.000 0.473 31 Y N 0.803 121.064 120.300 -0.065 0.000 3.125 31 Y HA -0.216 4.335 4.550 0.002 0.000 0.200 31 Y C 0.614 176.218 175.900 -0.492 0.000 1.373 31 Y CA 0.545 58.531 58.100 -0.190 0.000 1.180 31 Y CB -2.072 36.343 38.460 -0.074 0.000 1.381 31 Y HN 0.896 nan 8.280 nan 0.000 0.501 32 I N -1.423 118.786 120.570 -0.602 0.000 3.327 32 I HA 0.326 4.497 4.170 0.003 0.000 0.280 32 I C 0.706 176.361 176.117 -0.770 0.000 1.207 32 I CA -0.147 60.724 61.300 -0.714 0.000 1.280 32 I CB 0.589 38.094 38.000 -0.825 0.000 1.417 32 I HN 0.192 nan 8.210 nan 0.000 0.639 33 H N 0.986 119.891 119.070 -0.275 0.000 2.768 33 H HA 0.347 4.904 4.556 0.002 0.000 0.371 33 H C -1.759 173.315 175.328 -0.423 0.000 1.151 33 H CA -0.498 55.420 56.048 -0.217 0.000 1.165 33 H CB 1.136 30.814 29.762 -0.140 0.000 1.722 33 H HN 0.653 nan 8.280 nan 0.000 0.543 34 W N 1.534 122.799 121.300 -0.058 0.000 2.551 34 W HA 0.432 5.094 4.660 0.004 0.000 0.330 34 W C -0.799 175.672 176.519 -0.080 0.000 1.063 34 W CA -0.533 56.836 57.345 0.039 0.000 1.222 34 W CB 0.999 30.550 29.460 0.152 0.000 1.349 34 W HN 0.418 nan 8.180 nan 0.000 0.536 35 Y N 1.422 122.107 120.300 0.642 0.000 2.361 35 Y HA 0.267 4.818 4.550 0.003 0.000 0.337 35 Y C 0.032 176.166 175.900 0.389 0.000 0.965 35 Y CA -1.255 57.146 58.100 0.502 0.000 1.091 35 Y CB 1.906 40.630 38.460 0.441 0.000 1.182 35 Y HN 0.292 nan 8.280 nan 0.000 0.450 36 Q N 3.589 123.543 119.800 0.257 0.000 2.278 36 Q HA 0.296 4.637 4.340 0.003 0.000 0.257 36 Q C -1.157 174.763 176.000 -0.133 0.000 0.928 36 Q CA -0.645 55.031 55.803 -0.213 0.000 0.932 36 Q CB 1.305 29.539 28.738 -0.840 0.000 1.221 36 Q HN 0.738 nan 8.270 nan 0.000 0.434 37 Q N 4.240 123.932 119.800 -0.180 0.000 2.394 37 Q HA 0.269 4.611 4.340 0.003 0.000 0.261 37 Q C -1.276 174.630 176.000 -0.156 0.000 1.023 37 Q CA -0.438 55.320 55.803 -0.075 0.000 0.720 37 Q CB 1.198 30.006 28.738 0.118 0.000 1.241 37 Q HN 0.530 nan 8.270 nan 0.000 0.483 38 K N 1.188 121.501 120.400 -0.146 0.000 2.295 38 K HA 0.227 4.548 4.320 0.003 0.000 0.270 38 K C -0.232 176.327 176.600 -0.068 0.000 1.011 38 K CA -0.102 56.114 56.287 -0.117 0.000 0.953 38 K CB 0.849 33.292 32.500 -0.096 0.000 0.956 38 K HN 0.522 nan 8.250 nan 0.000 0.477 39 S N 1.099 116.764 115.700 -0.058 0.000 2.515 39 S HA 0.151 4.623 4.470 0.003 0.000 0.285 39 S C 1.011 175.595 174.600 -0.027 0.000 1.265 39 S CA 0.503 58.682 58.200 -0.034 0.000 1.079 39 S CB 0.443 63.627 63.200 -0.028 0.000 0.877 39 S HN 0.919 nan 8.310 nan 0.000 0.493 40 G N 2.035 110.822 108.800 -0.021 0.000 2.136 40 G HA2 -0.207 3.754 3.960 0.003 0.000 0.242 40 G HA3 -0.207 3.754 3.960 0.003 0.000 0.242 40 G C 0.095 174.982 174.900 -0.021 0.000 0.989 40 G CA 0.217 45.305 45.100 -0.020 0.000 0.682 40 G HN 0.914 nan 8.290 nan 0.000 0.522 41 T N -0.724 113.815 114.554 -0.025 0.000 2.843 41 T HA 0.619 4.971 4.350 0.003 0.000 0.302 41 T C 0.249 174.934 174.700 -0.025 0.000 1.232 41 T CA 0.507 62.594 62.100 -0.022 0.000 1.009 41 T CB 1.440 70.297 68.868 -0.018 0.000 1.254 41 T HN 0.474 nan 8.240 nan 0.000 0.504 42 S N 3.717 119.405 115.700 -0.020 0.000 2.549 42 S HA 0.330 4.802 4.470 0.003 0.000 0.283 42 S C -2.358 172.239 174.600 -0.006 0.000 1.320 42 S CA -0.630 57.555 58.200 -0.025 0.000 1.058 42 S CB 0.437 63.627 63.200 -0.017 0.000 0.882 42 S HN 0.526 nan 8.310 nan 0.000 0.498 43 P HA 0.023 nan 4.420 nan 0.000 0.263 43 P C -0.455 176.915 177.300 0.117 0.000 1.168 43 P CA 0.487 63.611 63.100 0.040 0.000 0.759 43 P CB 0.323 31.974 31.700 -0.082 0.000 0.782 44 K N 2.308 122.851 120.400 0.238 0.000 2.375 44 K HA 0.379 4.700 4.320 0.003 0.000 0.249 44 K C -0.008 176.937 176.600 0.576 0.000 0.942 44 K CA -1.105 55.381 56.287 0.332 0.000 0.806 44 K CB 2.314 34.978 32.500 0.273 0.000 1.227 44 K HN 0.307 nan 8.250 nan 0.000 0.430 45 R N 2.064 122.880 120.500 0.527 0.000 2.458 45 R HA -0.047 4.295 4.340 0.003 0.000 0.303 45 R C -0.055 176.522 176.300 0.460 0.000 1.013 45 R CA 0.386 56.743 56.100 0.427 0.000 1.026 45 R CB 0.371 30.826 30.300 0.258 0.000 0.948 45 R HN 0.726 nan 8.270 nan 0.000 0.417 46 W N 4.546 125.881 121.300 0.058 0.000 3.695 46 W HA 0.239 4.900 4.660 0.002 0.000 0.238 46 W C -0.032 176.544 176.519 0.094 0.000 1.486 46 W CA -0.153 57.227 57.345 0.058 0.000 2.366 46 W CB 0.378 29.881 29.460 0.071 0.000 1.392 46 W HN 0.366 nan 8.180 nan 0.000 0.556 47 I N 1.594 122.351 120.570 0.312 0.000 2.377 47 I HA 0.201 4.373 4.170 0.003 0.000 0.293 47 I C -0.855 175.466 176.117 0.340 0.000 0.987 47 I CA -0.960 60.471 61.300 0.217 0.000 1.185 47 I CB 1.213 39.325 38.000 0.186 0.000 1.341 47 I HN 0.032 nan 8.210 nan 0.000 0.455 48 Y N 2.519 122.931 120.300 0.185 0.000 2.570 48 Y HA 0.504 5.056 4.550 0.003 0.000 0.345 48 Y C -0.298 175.720 175.900 0.197 0.000 1.014 48 Y CA -1.559 56.730 58.100 0.314 0.000 1.063 48 Y CB 0.919 39.586 38.460 0.344 0.000 1.272 48 Y HN 0.516 nan 8.280 nan 0.000 0.477 49 D N 2.395 122.905 120.400 0.184 0.000 2.904 49 D HA -0.196 4.446 4.640 0.003 0.000 0.231 49 D C 0.630 177.017 176.300 0.145 0.000 1.185 49 D CA 1.771 55.859 54.000 0.148 0.000 0.783 49 D CB -1.115 39.839 40.800 0.257 0.000 0.961 49 D HN 0.977 nan 8.370 nan 0.000 0.409 50 T N -2.385 112.168 114.554 -0.002 0.000 11.175 50 T HA -0.347 4.004 4.350 0.003 0.000 0.406 50 T C 1.130 175.911 174.700 0.134 0.000 1.540 50 T CA 2.821 64.954 62.100 0.055 0.000 2.506 50 T CB -1.144 67.750 68.868 0.043 0.000 2.817 50 T HN 0.716 nan 8.240 nan 0.000 0.982 51 S N -1.785 113.942 115.700 0.046 0.000 2.506 51 S HA 0.259 4.731 4.470 0.003 0.000 0.255 51 S C -0.283 174.245 174.600 -0.121 0.000 0.976 51 S CA -0.631 57.568 58.200 -0.001 0.000 1.493 51 S CB 0.486 63.697 63.200 0.018 0.000 1.241 51 S HN 0.491 nan 8.310 nan 0.000 0.655 52 K N 2.181 122.396 120.400 -0.307 0.000 2.312 52 K HA 0.490 4.812 4.320 0.003 0.000 0.287 52 K C -0.757 175.567 176.600 -0.461 0.000 1.062 52 K CA -0.229 55.767 56.287 -0.485 0.000 0.934 52 K CB 0.918 32.924 32.500 -0.824 0.000 1.027 52 K HN 0.283 nan 8.250 nan 0.000 0.478 53 L N 2.875 123.956 121.223 -0.236 0.000 2.367 53 L HA 0.134 4.476 4.340 0.003 0.000 0.275 53 L C 0.497 177.317 176.870 -0.083 0.000 1.129 53 L CA -0.220 54.509 54.840 -0.186 0.000 0.839 53 L CB 0.846 42.808 42.059 -0.162 0.000 1.133 53 L HN 0.633 nan 8.230 nan 0.000 0.453 54 T N 0.958 115.459 114.554 -0.088 0.000 2.882 54 T HA 0.002 4.354 4.350 0.003 0.000 0.287 54 T C 0.559 175.207 174.700 -0.086 0.000 1.014 54 T CA -0.484 61.633 62.100 0.029 0.000 1.049 54 T CB 1.305 70.189 68.868 0.026 0.000 1.001 54 T HN 0.635 nan 8.240 nan 0.000 0.525 55 S N 1.279 116.965 115.700 -0.023 0.000 2.870 55 S HA 0.280 4.752 4.470 0.003 0.000 0.334 55 S C 1.319 175.883 174.600 -0.060 0.000 1.115 55 S CA 0.626 58.806 58.200 -0.033 0.000 1.570 55 S CB -1.453 61.743 63.200 -0.007 0.000 1.405 55 S HN 1.092 nan 8.310 nan 0.000 0.605 56 G N 2.952 111.692 108.800 -0.100 0.000 3.211 56 G HA2 -0.153 3.808 3.960 0.003 0.000 0.202 56 G HA3 -0.153 3.808 3.960 0.003 0.000 0.202 56 G C -0.089 174.699 174.900 -0.187 0.000 1.035 56 G CA -0.172 44.872 45.100 -0.094 0.000 0.846 56 G HN 0.780 nan 8.290 nan 0.000 0.464 57 V N 4.713 124.374 119.914 -0.423 0.000 2.485 57 V HA 0.334 4.456 4.120 0.003 0.000 0.287 57 V C -1.203 174.765 176.094 -0.211 0.000 1.022 57 V CA -0.894 61.013 62.300 -0.656 0.000 1.067 57 V CB 0.699 31.835 31.823 -1.145 0.000 0.967 57 V HN 0.322 nan 8.190 nan 0.000 0.479 58 P HA 0.004 nan 4.420 nan 0.000 0.265 58 P C 0.873 178.284 177.300 0.185 0.000 1.187 58 P CA 0.074 63.270 63.100 0.159 0.000 0.766 58 P CB 0.636 32.523 31.700 0.312 0.000 0.820 59 V N 1.920 121.890 119.914 0.094 0.000 3.305 59 V HA -0.174 3.947 4.120 0.003 0.000 0.269 59 V C 2.331 178.457 176.094 0.052 0.000 1.157 59 V CA 1.187 63.521 62.300 0.056 0.000 1.157 59 V CB -1.653 30.180 31.823 0.016 0.000 0.772 59 V HN 0.543 nan 8.190 nan 0.000 0.498 60 R N 0.003 120.534 120.500 0.050 0.000 2.200 60 R HA -0.056 4.285 4.340 0.003 0.000 0.234 60 R C 0.673 176.872 176.300 -0.169 0.000 1.127 60 R CA 0.903 56.955 56.100 -0.080 0.000 0.989 60 R CB -0.650 29.562 30.300 -0.146 0.000 0.869 60 R HN 0.461 nan 8.270 nan 0.000 0.459 61 F N 1.511 121.436 119.950 -0.041 0.000 2.378 61 F HA 0.293 4.822 4.527 0.003 0.000 0.319 61 F C 0.911 176.645 175.800 -0.110 0.000 1.155 61 F CA 0.358 58.313 58.000 -0.075 0.000 1.157 61 F CB 1.361 40.335 39.000 -0.043 0.000 1.252 61 F HN 0.198 nan 8.300 nan 0.000 0.550 62 S N -0.427 115.309 115.700 0.060 0.000 2.663 62 S HA 0.818 5.290 4.470 0.003 0.000 0.264 62 S C -0.880 173.671 174.600 -0.083 0.000 1.112 62 S CA -0.566 57.619 58.200 -0.025 0.000 0.823 62 S CB 1.299 64.474 63.200 -0.042 0.000 1.111 62 S HN 1.278 nan 8.310 nan 0.000 0.476 63 G N -0.400 108.368 108.800 -0.053 0.000 2.579 63 G HA2 0.751 4.712 3.960 0.003 0.000 0.292 63 G HA3 0.751 4.712 3.960 0.003 0.000 0.292 63 G C -0.768 174.160 174.900 0.046 0.000 1.484 63 G CA 0.165 45.250 45.100 -0.025 0.000 0.813 63 G HN 1.885 nan 8.290 nan 0.000 0.515 64 S N -0.925 114.830 115.700 0.091 0.000 3.211 64 S HA 0.966 5.438 4.470 0.003 0.000 0.320 64 S C 0.526 175.177 174.600 0.086 0.000 1.225 64 S CA 0.373 58.620 58.200 0.077 0.000 1.044 64 S CB 1.032 64.239 63.200 0.011 0.000 1.410 64 S HN 2.851 nan 8.310 nan 0.000 0.640 65 G N 0.086 108.854 108.800 -0.053 0.000 2.795 65 G HA2 0.397 4.359 3.960 0.003 0.000 0.664 65 G HA3 0.397 4.359 3.960 0.003 0.000 0.664 65 G C -0.305 174.278 174.900 -0.528 0.000 1.381 65 G CA 0.236 45.195 45.100 -0.234 0.000 0.853 65 G HN 2.415 nan 8.290 nan 0.000 0.545 66 S N -1.238 114.016 115.700 -0.744 0.000 2.578 66 S HA 0.893 5.364 4.470 0.003 0.000 0.272 66 S C 1.051 175.309 174.600 -0.569 0.000 1.145 66 S CA 0.690 58.391 58.200 -0.831 0.000 0.835 66 S CB 1.336 64.327 63.200 -0.348 0.000 1.104 66 S HN 3.160 nan 8.310 nan 0.000 0.458 67 G N 1.278 109.876 108.800 -0.337 0.000 5.045 67 G HA2 -0.325 3.637 3.960 0.003 0.000 0.229 67 G HA3 -0.325 3.637 3.960 0.003 0.000 0.229 67 G C 0.905 175.785 174.900 -0.033 0.000 1.440 67 G CA 1.294 46.331 45.100 -0.105 0.000 0.936 67 G HN 1.785 nan 8.290 nan 0.000 0.690 68 T N -0.373 114.132 114.554 -0.081 0.000 2.958 68 T HA 0.544 4.896 4.350 0.003 0.000 0.256 68 T C 0.579 175.277 174.700 -0.004 0.000 0.983 68 T CA 1.786 63.878 62.100 -0.013 0.000 0.924 68 T CB -0.105 68.755 68.868 -0.013 0.000 1.136 68 T HN 1.255 nan 8.240 nan 0.000 0.506 69 S N 0.021 115.659 115.700 -0.103 0.000 2.536 69 S HA 0.784 5.256 4.470 0.003 0.000 0.287 69 S C -1.867 172.614 174.600 -0.200 0.000 1.101 69 S CA -0.505 57.661 58.200 -0.056 0.000 0.950 69 S CB 1.065 64.236 63.200 -0.049 0.000 1.056 69 S HN 0.305 nan 8.310 nan 0.000 0.481 70 Y N 0.816 121.164 120.300 0.080 0.000 2.677 70 Y HA 0.713 5.264 4.550 0.003 0.000 0.334 70 Y C -0.134 175.911 175.900 0.243 0.000 1.154 70 Y CA -0.466 57.718 58.100 0.141 0.000 1.070 70 Y CB 2.426 40.972 38.460 0.143 0.000 1.294 70 Y HN 0.892 nan 8.280 nan 0.000 0.475 71 S N 0.668 116.668 115.700 0.499 0.000 2.558 71 S HA 0.552 5.023 4.470 0.003 0.000 0.277 71 S C -2.032 172.569 174.600 0.002 0.000 1.143 71 S CA -0.861 57.514 58.200 0.291 0.000 0.865 71 S CB 1.341 64.609 63.200 0.112 0.000 1.102 71 S HN 0.744 nan 8.310 nan 0.000 0.454 72 L N 1.573 122.508 121.223 -0.481 0.000 2.334 72 L HA 0.843 5.185 4.340 0.003 0.000 0.275 72 L C -0.954 175.683 176.870 -0.388 0.000 1.036 72 L CA -0.026 54.351 54.840 -0.772 0.000 0.807 72 L CB 1.926 43.083 42.059 -1.503 0.000 1.231 72 L HN 0.961 nan 8.230 nan 0.000 0.438 73 T N 5.170 119.553 114.554 -0.286 0.000 2.937 73 T HA 0.502 4.854 4.350 0.003 0.000 0.297 73 T C -0.487 174.063 174.700 -0.250 0.000 0.991 73 T CA -0.191 61.782 62.100 -0.211 0.000 0.990 73 T CB 1.048 69.832 68.868 -0.141 0.000 0.991 73 T HN 0.368 nan 8.240 nan 0.000 0.440 74 I N 3.023 123.402 120.570 -0.317 0.000 2.388 74 I HA 0.340 4.512 4.170 0.003 0.000 0.281 74 I C 0.039 175.967 176.117 -0.314 0.000 1.046 74 I CA -0.796 60.209 61.300 -0.491 0.000 1.187 74 I CB 0.653 38.261 38.000 -0.655 0.000 1.351 74 I HN 0.432 nan 8.210 nan 0.000 0.472 75 N N 4.014 122.563 118.700 -0.251 0.000 2.430 75 N HA 0.188 4.930 4.740 0.003 0.000 0.265 75 N C -0.323 175.093 175.510 -0.157 0.000 1.100 75 N CA 0.498 53.450 53.050 -0.163 0.000 0.961 75 N CB 0.499 38.917 38.487 -0.115 0.000 1.075 75 N HN 0.583 nan 8.380 nan 0.000 0.478 76 T N 1.688 116.170 114.554 -0.120 0.000 3.318 76 T HA -0.253 4.098 4.350 0.003 0.000 0.428 76 T C 0.214 174.837 174.700 -0.128 0.000 0.768 76 T CA 0.285 62.326 62.100 -0.098 0.000 2.218 76 T CB -1.333 67.493 68.868 -0.070 0.000 1.689 76 T HN 0.580 nan 8.240 nan 0.000 0.671 77 M N 1.961 121.480 119.600 -0.134 0.000 2.250 77 M HA 0.167 4.648 4.480 0.003 0.000 0.325 77 M C 0.536 176.798 176.300 -0.064 0.000 1.084 77 M CA 0.671 55.891 55.300 -0.134 0.000 1.161 77 M CB 0.430 32.968 32.600 -0.105 0.000 1.481 77 M HN 0.421 nan 8.290 nan 0.000 0.449 78 E N 1.614 121.799 120.200 -0.026 0.000 2.476 78 E HA 0.460 4.811 4.350 0.003 0.000 0.246 78 E C 0.373 176.989 176.600 0.026 0.000 0.872 78 E CA -0.182 56.224 56.400 0.009 0.000 0.867 78 E CB 0.590 30.312 29.700 0.037 0.000 1.533 78 E HN 0.756 nan 8.360 nan 0.000 0.399 79 A N 0.559 123.395 122.820 0.027 0.000 1.855 79 A HA -0.161 4.161 4.320 0.003 0.000 0.215 79 A C 1.273 178.882 177.584 0.042 0.000 1.191 79 A CA 1.757 53.807 52.037 0.021 0.000 0.613 79 A CB -0.707 18.299 19.000 0.011 0.000 0.829 79 A HN 0.578 nan 8.150 nan 0.000 0.442 80 E N -0.455 119.788 120.200 0.071 0.000 2.322 80 E HA 0.056 4.407 4.350 0.003 0.000 0.195 80 E C -0.552 176.145 176.600 0.162 0.000 1.198 80 E CA 0.342 56.798 56.400 0.094 0.000 1.132 80 E CB -0.060 29.704 29.700 0.107 0.000 1.213 80 E HN 0.411 nan 8.360 nan 0.000 0.450 81 D N 0.770 121.271 120.400 0.168 0.000 2.479 81 D HA 0.117 4.759 4.640 0.003 0.000 0.221 81 D C 0.239 176.667 176.300 0.214 0.000 1.104 81 D CA -0.006 54.172 54.000 0.297 0.000 0.849 81 D CB 0.602 41.557 40.800 0.258 0.000 1.072 81 D HN 0.303 nan 8.370 nan 0.000 0.502 82 A N 0.847 123.719 122.820 0.086 0.000 2.444 82 A HA 0.594 4.916 4.320 0.003 0.000 0.287 82 A C 0.432 177.973 177.584 -0.072 0.000 1.195 82 A CA 0.569 52.620 52.037 0.023 0.000 0.858 82 A CB -0.161 18.842 19.000 0.005 0.000 1.117 82 A HN 0.198 nan 8.150 nan 0.000 0.521 83 A N 2.270 124.983 122.820 -0.178 0.000 4.028 83 A HA 0.819 5.141 4.320 0.003 0.000 0.281 83 A C -0.302 177.024 177.584 -0.431 0.000 1.061 83 A CA -0.059 51.789 52.037 -0.315 0.000 0.580 83 A CB 0.194 18.940 19.000 -0.424 0.000 1.662 83 A HN 0.926 nan 8.150 nan 0.000 0.781 84 T N 0.674 114.903 114.554 -0.541 0.000 2.824 84 T HA 0.642 4.993 4.350 0.003 0.000 0.282 84 T C -1.612 172.690 174.700 -0.663 0.000 0.993 84 T CA 0.110 61.899 62.100 -0.519 0.000 0.967 84 T CB 0.721 69.365 68.868 -0.374 0.000 0.960 84 T HN 0.378 nan 8.240 nan 0.000 0.441 85 Y N 1.603 121.789 120.300 -0.190 0.000 2.334 85 Y HA 0.476 5.027 4.550 0.002 0.000 0.336 85 Y C -0.616 175.320 175.900 0.060 0.000 0.960 85 Y CA -1.127 56.999 58.100 0.044 0.000 1.164 85 Y CB 1.061 39.629 38.460 0.181 0.000 1.155 85 Y HN 0.617 nan 8.280 nan 0.000 0.478 86 Y N 2.602 123.207 120.300 0.509 0.000 2.334 86 Y HA 0.384 4.936 4.550 0.003 0.000 0.336 86 Y C 0.352 176.444 175.900 0.319 0.000 0.960 86 Y CA -1.412 56.928 58.100 0.400 0.000 1.164 86 Y CB 0.874 39.556 38.460 0.370 0.000 1.155 86 Y HN 0.704 nan 8.280 nan 0.000 0.478 87 c N 3.298 121.931 118.600 0.056 0.000 2.593 87 c HA 0.579 5.151 4.570 0.003 0.000 0.409 87 c C -0.211 173.775 174.090 -0.174 0.000 1.304 87 c CA -0.479 55.498 56.329 -0.588 0.000 2.007 87 c CB 0.623 42.480 42.510 -1.089 0.000 2.614 87 c HN 0.852 nan 8.230 nan 0.000 0.585 88 Q N 2.812 122.474 119.800 -0.231 0.000 2.263 88 Q HA 0.390 4.731 4.340 0.003 0.000 0.266 88 Q C -1.159 174.740 176.000 -0.168 0.000 1.002 88 Q CA 0.008 55.694 55.803 -0.196 0.000 0.790 88 Q CB 2.099 30.724 28.738 -0.188 0.000 1.272 88 Q HN 1.023 nan 8.270 nan 0.000 0.435 89 Q N 2.164 121.854 119.800 -0.184 0.000 2.205 89 Q HA 0.534 4.876 4.340 0.003 0.000 0.249 89 Q C -0.719 175.329 176.000 0.081 0.000 0.948 89 Q CA -0.454 55.300 55.803 -0.082 0.000 0.895 89 Q CB 1.429 30.105 28.738 -0.103 0.000 1.249 89 Q HN 0.653 nan 8.270 nan 0.000 0.458 90 W N 1.787 123.090 121.300 0.004 0.000 0.830 90 W HA 0.274 4.934 4.660 0.000 0.000 0.261 90 W C 0.001 176.562 176.519 0.070 0.000 0.827 90 W CA -0.282 57.090 57.345 0.045 0.000 1.701 90 W CB 0.548 30.055 29.460 0.078 0.000 1.057 90 W HN 0.946 nan 8.180 nan 0.000 0.445 91 S N -0.459 115.405 115.700 0.273 0.000 2.458 91 S HA 0.178 4.649 4.470 0.003 0.000 0.223 91 S C 0.555 175.271 174.600 0.193 0.000 1.019 91 S CA 0.553 58.866 58.200 0.188 0.000 0.937 91 S CB 0.203 63.486 63.200 0.138 0.000 0.788 91 S HN -0.049 nan 8.310 nan 0.000 0.511 92 S N 1.057 116.887 115.700 0.217 0.000 2.532 92 S HA 0.459 4.931 4.470 0.003 0.000 0.299 92 S C -1.195 173.560 174.600 0.258 0.000 1.105 92 S CA -0.682 57.637 58.200 0.197 0.000 1.018 92 S CB 1.261 64.531 63.200 0.117 0.000 1.021 92 S HN 0.516 nan 8.310 nan 0.000 0.483 93 H N 3.948 123.121 119.070 0.171 0.000 2.610 93 H HA 0.472 5.029 4.556 0.002 0.000 0.336 93 H C -2.052 173.314 175.328 0.063 0.000 1.087 93 H CA -0.828 55.319 56.048 0.165 0.000 1.405 93 H CB 0.585 30.466 29.762 0.198 0.000 1.460 93 H HN 0.345 nan 8.280 nan 0.000 0.538 94 P HA 0.121 nan 4.420 nan 0.000 0.282 94 P C -0.908 176.132 177.300 -0.433 0.000 1.259 94 P CA -0.933 61.728 63.100 -0.730 0.000 0.826 94 P CB 0.959 32.266 31.700 -0.656 0.000 1.064 95 Q N 0.926 120.303 119.800 -0.705 0.000 2.369 95 Q HA 0.158 4.500 4.340 0.003 0.000 0.295 95 Q C -0.638 175.088 176.000 -0.456 0.000 1.075 95 Q CA 0.534 55.920 55.803 -0.694 0.000 0.941 95 Q CB -1.027 26.904 28.738 -1.346 0.000 1.260 95 Q HN 0.543 nan 8.270 nan 0.000 0.417 96 T N 0.054 114.401 114.554 -0.345 0.000 2.916 96 T HA 0.658 5.010 4.350 0.003 0.000 0.298 96 T C -0.333 174.216 174.700 -0.251 0.000 1.031 96 T CA -0.712 61.260 62.100 -0.214 0.000 0.993 96 T CB 0.563 69.370 68.868 -0.101 0.000 1.045 96 T HN 0.384 nan 8.240 nan 0.000 0.454 97 F N 0.998 120.894 119.950 -0.090 0.000 2.370 97 F HA 0.642 5.170 4.527 0.002 0.000 0.319 97 F C 1.541 177.346 175.800 0.009 0.000 1.129 97 F CA -0.155 57.826 58.000 -0.032 0.000 1.109 97 F CB 0.697 39.647 39.000 -0.083 0.000 1.262 97 F HN 0.920 nan 8.300 nan 0.000 0.534 98 G N -0.294 108.672 108.800 0.276 0.000 2.557 98 G HA2 0.389 4.351 3.960 0.003 0.000 0.292 98 G HA3 0.389 4.351 3.960 0.003 0.000 0.292 98 G C 0.963 176.024 174.900 0.270 0.000 1.237 98 G CA -0.339 44.883 45.100 0.205 0.000 0.978 98 G HN 0.885 nan 8.290 nan 0.000 0.498 99 G N -1.424 107.491 108.800 0.191 0.000 2.509 99 G HA2 0.428 4.390 3.960 0.003 0.000 0.218 99 G HA3 0.428 4.390 3.960 0.003 0.000 0.218 99 G C 1.021 176.056 174.900 0.226 0.000 1.124 99 G CA 1.084 46.291 45.100 0.178 0.000 0.776 99 G HN 2.025 nan 8.290 nan 0.000 0.547 100 G N -2.203 106.716 108.800 0.198 0.000 2.675 100 G HA2 0.195 4.157 3.960 0.003 0.000 0.686 100 G HA3 0.195 4.157 3.960 0.003 0.000 0.686 100 G C -0.616 174.237 174.900 -0.077 0.000 1.215 100 G CA -0.363 44.658 45.100 -0.131 0.000 0.777 100 G HN 0.653 nan 8.290 nan 0.000 0.638 101 T N 1.556 116.042 114.554 -0.113 0.000 2.840 101 T HA 0.544 4.896 4.350 0.003 0.000 0.287 101 T C 0.036 174.716 174.700 -0.034 0.000 0.991 101 T CA -0.612 61.499 62.100 0.019 0.000 0.964 101 T CB 1.724 70.692 68.868 0.167 0.000 0.954 101 T HN 0.671 nan 8.240 nan 0.000 0.438 102 K N 3.647 124.031 120.400 -0.027 0.000 2.292 102 K HA 0.448 4.770 4.320 0.003 0.000 0.270 102 K C -0.716 175.898 176.600 0.023 0.000 1.062 102 K CA -0.779 55.482 56.287 -0.043 0.000 0.916 102 K CB 0.458 32.933 32.500 -0.041 0.000 1.166 102 K HN 0.366 nan 8.250 nan 0.000 0.458 103 L N 4.012 125.262 121.223 0.045 0.000 2.290 103 L HA 0.275 4.616 4.340 0.003 0.000 0.284 103 L C -0.752 176.153 176.870 0.058 0.000 1.078 103 L CA 0.601 55.499 54.840 0.098 0.000 0.815 103 L CB 0.853 43.046 42.059 0.224 0.000 1.162 103 L HN 0.637 nan 8.230 nan 0.000 0.435 104 E N 4.363 124.606 120.200 0.072 0.000 2.288 104 E HA 0.398 4.750 4.350 0.003 0.000 0.268 104 E C -1.018 175.627 176.600 0.074 0.000 0.885 104 E CA -0.922 55.523 56.400 0.075 0.000 0.767 104 E CB 2.170 31.945 29.700 0.126 0.000 1.220 104 E HN 0.510 nan 8.360 nan 0.000 0.427 105 I N 2.758 123.354 120.570 0.043 0.000 2.436 105 I HA 0.053 4.224 4.170 0.003 0.000 0.289 105 I C 0.063 176.172 176.117 -0.013 0.000 1.083 105 I CA 0.041 61.340 61.300 -0.002 0.000 1.372 105 I CB 0.148 38.119 38.000 -0.048 0.000 1.408 105 I HN 0.265 nan 8.210 nan 0.000 0.516 106 L N 8.625 129.824 121.223 -0.039 0.000 2.319 106 L HA 0.434 4.776 4.340 0.003 0.000 0.280 106 L C 0.278 176.937 176.870 -0.350 0.000 1.099 106 L CA -0.054 54.702 54.840 -0.140 0.000 0.828 106 L CB 0.071 42.128 42.059 -0.003 0.000 1.150 106 L HN 0.716 nan 8.230 nan 0.000 0.442 107 R N 4.265 124.295 120.500 -0.782 0.000 2.869 107 R HA 0.834 5.175 4.340 0.003 0.000 0.263 107 R C -1.060 174.985 176.300 -0.426 0.000 1.066 107 R CA -0.765 55.010 56.100 -0.541 0.000 0.960 107 R CB 1.034 31.059 30.300 -0.459 0.000 1.221 107 R HN 0.554 nan 8.270 nan 0.000 0.474 108 A N 1.582 124.288 122.820 -0.190 0.000 2.492 108 A HA 0.159 4.480 4.320 0.003 0.000 0.254 108 A C -0.681 176.920 177.584 0.029 0.000 1.091 108 A CA -0.148 51.856 52.037 -0.056 0.000 0.768 108 A CB -0.476 18.509 19.000 -0.024 0.000 1.028 108 A HN 0.703 nan 8.150 nan 0.000 0.498 109 D N 0.847 121.328 120.400 0.134 0.000 2.563 109 D HA 0.326 4.968 4.640 0.003 0.000 0.229 109 D C 0.306 176.756 176.300 0.250 0.000 1.159 109 D CA 2.002 56.168 54.000 0.276 0.000 0.869 109 D CB 0.394 41.333 40.800 0.232 0.000 1.203 109 D HN 0.804 nan 8.370 nan 0.000 0.478 110 A N 0.963 123.997 122.820 0.356 0.000 2.381 110 A HA 0.695 5.017 4.320 0.003 0.000 0.299 110 A C -0.551 177.210 177.584 0.296 0.000 1.049 110 A CA -0.675 51.526 52.037 0.274 0.000 0.715 110 A CB 1.480 20.618 19.000 0.229 0.000 1.222 110 A HN 0.589 nan 8.150 nan 0.000 0.428 111 A N 4.405 127.349 122.820 0.206 0.000 2.409 111 A HA 0.654 4.975 4.320 0.003 0.000 0.267 111 A C -2.066 175.570 177.584 0.085 0.000 1.127 111 A CA -1.204 50.925 52.037 0.153 0.000 0.795 111 A CB -0.492 18.578 19.000 0.117 0.000 1.061 111 A HN 0.619 nan 8.150 nan 0.000 0.502 112 P HA 0.095 nan 4.420 nan 0.000 0.267 112 P C -0.391 176.923 177.300 0.022 0.000 1.200 112 P CA 0.284 63.372 63.100 -0.020 0.000 0.772 112 P CB 0.356 31.869 31.700 -0.312 0.000 0.855 113 T N 1.837 116.433 114.554 0.069 0.000 2.929 113 T HA 0.277 4.628 4.350 0.003 0.000 0.331 113 T C 0.177 174.916 174.700 0.066 0.000 1.120 113 T CA -0.430 61.704 62.100 0.058 0.000 0.973 113 T CB 0.017 68.924 68.868 0.065 0.000 1.036 113 T HN 0.075 nan 8.240 nan 0.000 0.502 114 V N 3.218 123.152 119.914 0.033 0.000 2.461 114 V HA 0.405 4.526 4.120 0.003 0.000 0.275 114 V C 0.436 176.556 176.094 0.043 0.000 1.047 114 V CA -0.345 61.974 62.300 0.031 0.000 0.955 114 V CB 1.189 32.992 31.823 -0.034 0.000 0.988 114 V HN 0.801 nan 8.190 nan 0.000 0.471 115 S N 5.409 121.179 115.700 0.117 0.000 2.659 115 S HA 0.600 5.072 4.470 0.003 0.000 0.312 115 S C -0.508 174.098 174.600 0.009 0.000 1.114 115 S CA -0.347 57.891 58.200 0.063 0.000 1.063 115 S CB 1.283 64.632 63.200 0.249 0.000 0.996 115 S HN 0.672 nan 8.310 nan 0.000 0.478 116 I N 3.319 123.753 120.570 -0.227 0.000 2.498 116 I HA 0.639 4.810 4.170 0.003 0.000 0.301 116 I C -1.644 174.151 176.117 -0.537 0.000 0.984 116 I CA -0.932 60.254 61.300 -0.190 0.000 1.204 116 I CB 0.906 38.863 38.000 -0.072 0.000 1.362 116 I HN 0.509 nan 8.210 nan 0.000 0.471 117 F N 6.352 126.164 119.950 -0.230 0.000 2.556 117 F HA 0.495 5.024 4.527 0.003 0.000 0.314 117 F C -2.317 173.168 175.800 -0.525 0.000 1.106 117 F CA -1.994 55.805 58.000 -0.335 0.000 0.911 117 F CB 1.802 40.661 39.000 -0.236 0.000 1.190 117 F HN 0.252 nan 8.300 nan 0.000 0.448 118 P HA 0.280 nan 4.420 nan 0.000 0.286 118 P C -2.581 174.636 177.300 -0.138 0.000 1.269 118 P CA -1.522 61.342 63.100 -0.393 0.000 0.787 118 P CB 0.192 31.721 31.700 -0.283 0.000 0.920 119 P HA -0.066 nan 4.420 nan 0.000 0.264 119 P C 0.395 177.642 177.300 -0.089 0.000 1.173 119 P CA 0.394 63.384 63.100 -0.184 0.000 0.761 119 P CB 0.068 31.573 31.700 -0.325 0.000 0.794 120 S N 1.168 116.822 115.700 -0.077 0.000 2.569 120 S HA 0.006 4.478 4.470 0.003 0.000 0.274 120 S C 1.383 175.972 174.600 -0.018 0.000 1.353 120 S CA 0.280 58.458 58.200 -0.036 0.000 1.023 120 S CB 0.065 63.239 63.200 -0.043 0.000 0.876 120 S HN 0.494 nan 8.310 nan 0.000 0.540 121 S N 0.679 116.383 115.700 0.006 0.000 2.481 121 S HA -0.056 4.416 4.470 0.003 0.000 0.231 121 S C 1.133 175.737 174.600 0.007 0.000 0.996 121 S CA 0.771 58.983 58.200 0.020 0.000 0.942 121 S CB -0.575 62.643 63.200 0.031 0.000 0.768 121 S HN 0.819 nan 8.310 nan 0.000 0.520 122 E N 1.434 121.630 120.200 -0.007 0.000 2.170 122 E HA 0.030 4.382 4.350 0.003 0.000 0.191 122 E C 2.091 178.678 176.600 -0.021 0.000 0.981 122 E CA 0.575 56.968 56.400 -0.011 0.000 0.830 122 E CB -0.273 29.418 29.700 -0.015 0.000 0.775 122 E HN 0.638 nan 8.360 nan 0.000 0.470 123 Q N 0.289 120.066 119.800 -0.037 0.000 2.167 123 Q HA -0.076 4.266 4.340 0.003 0.000 0.202 123 Q C 1.798 177.773 176.000 -0.042 0.000 0.970 123 Q CA 0.845 56.617 55.803 -0.053 0.000 0.855 123 Q CB 0.090 28.776 28.738 -0.086 0.000 0.911 123 Q HN 0.315 nan 8.270 nan 0.000 0.438 124 L N -0.242 120.965 121.223 -0.026 0.000 2.313 124 L HA -0.057 4.285 4.340 0.003 0.000 0.214 124 L C 1.738 178.617 176.870 0.014 0.000 1.119 124 L CA 0.830 55.672 54.840 0.004 0.000 0.809 124 L CB -0.047 42.036 42.059 0.041 0.000 0.933 124 L HN 0.095 nan 8.230 nan 0.000 0.449 125 T N -1.414 113.144 114.554 0.007 0.000 3.320 125 T HA -0.012 4.340 4.350 0.003 0.000 0.258 125 T C 0.997 175.697 174.700 0.000 0.000 1.176 125 T CA 0.596 62.700 62.100 0.007 0.000 1.037 125 T CB -0.156 68.715 68.868 0.004 0.000 0.958 125 T HN 0.190 nan 8.240 nan 0.000 0.545 126 S N -0.245 115.453 115.700 -0.004 0.000 3.078 126 S HA 0.447 4.919 4.470 0.003 0.000 0.248 126 S C 1.393 175.987 174.600 -0.010 0.000 0.857 126 S CA -0.273 57.922 58.200 -0.009 0.000 1.139 126 S CB 0.685 63.874 63.200 -0.018 0.000 1.186 126 S HN 0.573 nan 8.310 nan 0.000 0.567 127 G N 1.209 110.009 108.800 0.000 0.000 2.166 127 G HA2 -0.187 3.775 3.960 0.003 0.000 0.260 127 G HA3 -0.187 3.775 3.960 0.003 0.000 0.260 127 G C 0.274 175.171 174.900 -0.006 0.000 0.986 127 G CA 0.113 45.218 45.100 0.007 0.000 0.683 127 G HN 0.950 nan 8.290 nan 0.000 0.527 128 G N -1.021 107.760 108.800 -0.031 0.000 2.448 128 G HA2 0.880 4.842 3.960 0.003 0.000 0.324 128 G HA3 0.880 4.842 3.960 0.003 0.000 0.324 128 G C -0.473 174.353 174.900 -0.124 0.000 1.203 128 G CA 0.108 45.168 45.100 -0.067 0.000 0.954 128 G HN 1.559 nan 8.290 nan 0.000 0.480 129 A N 0.948 123.651 122.820 -0.194 0.000 2.381 129 A HA 0.804 5.126 4.320 0.003 0.000 0.299 129 A C -0.357 177.006 177.584 -0.368 0.000 1.049 129 A CA -0.563 51.246 52.037 -0.381 0.000 0.715 129 A CB 1.696 20.275 19.000 -0.703 0.000 1.222 129 A HN 0.782 nan 8.150 nan 0.000 0.428 130 S N 1.015 116.502 115.700 -0.355 0.000 2.605 130 S HA 0.497 4.968 4.470 0.003 0.000 0.308 130 S C -0.496 173.906 174.600 -0.331 0.000 1.113 130 S CA -0.493 57.517 58.200 -0.316 0.000 1.049 130 S CB 1.504 64.567 63.200 -0.229 0.000 1.001 130 S HN 0.745 nan 8.310 nan 0.000 0.480 131 V N 3.685 123.372 119.914 -0.378 0.000 2.270 131 V HA 0.264 4.386 4.120 0.003 0.000 0.263 131 V C 0.057 176.087 176.094 -0.106 0.000 1.066 131 V CA -0.788 61.340 62.300 -0.286 0.000 0.857 131 V CB 0.267 31.830 31.823 -0.434 0.000 1.099 131 V HN 0.685 nan 8.190 nan 0.000 0.476 132 V N 3.290 123.154 119.914 -0.083 0.000 2.508 132 V HA 0.199 4.321 4.120 0.003 0.000 0.281 132 V C 0.407 176.505 176.094 0.007 0.000 1.041 132 V CA -0.184 62.029 62.300 -0.146 0.000 1.016 132 V CB 1.083 32.648 31.823 -0.430 0.000 0.984 132 V HN 0.948 nan 8.190 nan 0.000 0.478 133 c N 7.067 125.673 118.600 0.010 0.000 2.340 133 c HA 0.715 5.287 4.570 0.003 0.000 0.323 133 c C -0.549 173.483 174.090 -0.097 0.000 1.260 133 c CA -0.687 55.623 56.329 -0.032 0.000 1.464 133 c CB -0.038 42.393 42.510 -0.132 0.000 2.156 133 c HN 0.697 nan 8.230 nan 0.000 0.476 134 F N 5.550 125.568 119.950 0.114 0.000 2.422 134 F HA 0.686 5.214 4.527 0.002 0.000 0.333 134 F C 0.178 176.002 175.800 0.040 0.000 1.095 134 F CA -0.968 57.084 58.000 0.085 0.000 1.038 134 F CB 1.337 40.421 39.000 0.140 0.000 1.156 134 F HN 0.358 nan 8.300 nan 0.000 0.483 135 L N 3.890 125.289 121.223 0.292 0.000 2.427 135 L HA 0.453 4.795 4.340 0.003 0.000 0.264 135 L C -1.193 175.876 176.870 0.331 0.000 0.989 135 L CA -0.570 54.383 54.840 0.188 0.000 0.865 135 L CB 1.153 43.226 42.059 0.024 0.000 1.209 135 L HN 0.526 nan 8.230 nan 0.000 0.430 136 N N 3.240 122.090 118.700 0.251 0.000 2.362 136 N HA 0.448 5.189 4.740 0.003 0.000 0.298 136 N C -0.914 174.729 175.510 0.221 0.000 1.048 136 N CA -0.841 52.322 53.050 0.188 0.000 0.858 136 N CB 1.068 39.581 38.487 0.043 0.000 1.218 136 N HN 0.433 nan 8.380 nan 0.000 0.488 137 N N 1.472 120.246 118.700 0.124 0.000 2.522 137 N HA -0.182 4.559 4.740 0.003 0.000 0.281 137 N C -1.603 174.018 175.510 0.186 0.000 1.267 137 N CA 0.814 53.901 53.050 0.061 0.000 0.675 137 N CB -1.170 37.345 38.487 0.047 0.000 0.890 137 N HN 0.540 nan 8.380 nan 0.000 0.542 138 F N -0.836 119.163 119.950 0.082 0.000 2.641 138 F HA 0.727 5.255 4.527 0.003 0.000 0.308 138 F C -1.389 174.571 175.800 0.266 0.000 1.105 138 F CA -1.288 56.753 58.000 0.068 0.000 0.964 138 F CB 1.249 40.132 39.000 -0.195 0.000 1.294 138 F HN 0.081 nan 8.300 nan 0.000 0.442 139 Y N 3.993 124.518 120.300 0.375 0.000 2.391 139 Y HA 0.686 5.238 4.550 0.003 0.000 0.341 139 Y C -2.689 173.532 175.900 0.536 0.000 0.965 139 Y CA -2.167 56.183 58.100 0.416 0.000 1.067 139 Y CB 2.698 41.297 38.460 0.232 0.000 1.199 139 Y HN 0.500 nan 8.280 nan 0.000 0.450 140 P HA 0.191 nan 4.420 nan 0.000 0.328 140 P C -0.514 176.733 177.300 -0.087 0.000 1.305 140 P CA -0.132 62.686 63.100 -0.469 0.000 0.745 140 P CB 0.975 32.397 31.700 -0.463 0.000 1.462 141 K N -1.495 118.510 120.400 -0.659 0.000 2.418 141 K HA 0.081 4.402 4.320 0.003 0.000 0.195 141 K C -0.449 176.113 176.600 -0.063 0.000 1.035 141 K CA 0.542 56.433 56.287 -0.660 0.000 1.003 141 K CB -0.746 30.874 32.500 -1.466 0.000 0.793 141 K HN 0.109 nan 8.250 nan 0.000 0.494 142 D N 2.073 122.449 120.400 -0.040 0.000 2.357 142 D HA 0.167 4.809 4.640 0.003 0.000 0.265 142 D C -0.925 175.491 176.300 0.194 0.000 1.334 142 D CA 0.450 54.465 54.000 0.026 0.000 0.984 142 D CB 0.297 41.072 40.800 -0.042 0.000 1.077 142 D HN 0.263 nan 8.370 nan 0.000 0.514 143 I N 1.828 122.548 120.570 0.250 0.000 2.619 143 I HA 0.300 4.471 4.170 0.003 0.000 0.292 143 I C -1.310 174.920 176.117 0.188 0.000 1.100 143 I CA -0.848 60.570 61.300 0.197 0.000 1.043 143 I CB 1.495 39.512 38.000 0.029 0.000 1.239 143 I HN 0.029 nan 8.210 nan 0.000 0.420 144 N N 6.498 125.249 118.700 0.086 0.000 2.476 144 N HA 0.328 5.070 4.740 0.003 0.000 0.257 144 N C -0.940 174.570 175.510 0.000 0.000 0.970 144 N CA -0.235 52.856 53.050 0.069 0.000 0.938 144 N CB 2.473 40.990 38.487 0.049 0.000 1.144 144 N HN 0.285 nan 8.380 nan 0.000 0.500 145 V N 2.015 121.922 119.914 -0.013 0.000 2.716 145 V HA 0.508 4.630 4.120 0.003 0.000 0.304 145 V C -0.181 175.873 176.094 -0.065 0.000 1.053 145 V CA -0.248 61.996 62.300 -0.095 0.000 0.984 145 V CB 1.570 33.310 31.823 -0.139 0.000 1.021 145 V HN 0.583 nan 8.190 nan 0.000 0.467 146 K N 3.687 123.998 120.400 -0.150 0.000 2.562 146 K HA 0.361 4.682 4.320 0.003 0.000 0.267 146 K C -2.294 174.194 176.600 -0.187 0.000 0.938 146 K CA -0.649 55.600 56.287 -0.063 0.000 0.840 146 K CB 1.840 34.322 32.500 -0.030 0.000 1.390 146 K HN 0.681 nan 8.250 nan 0.000 0.428 147 W N 2.303 123.609 121.300 0.011 0.000 2.666 147 W HA 0.481 5.142 4.660 0.003 0.000 0.334 147 W C -0.440 176.100 176.519 0.036 0.000 1.051 147 W CA -0.569 56.795 57.345 0.031 0.000 1.224 147 W CB 1.819 31.299 29.460 0.033 0.000 1.405 147 W HN 0.225 nan 8.180 nan 0.000 0.513 148 K N 3.723 124.317 120.400 0.323 0.000 2.463 148 K HA 0.517 4.839 4.320 0.003 0.000 0.255 148 K C -1.001 175.719 176.600 0.199 0.000 0.942 148 K CA -0.656 55.746 56.287 0.193 0.000 0.814 148 K CB 1.643 34.195 32.500 0.087 0.000 1.122 148 K HN 0.346 nan 8.250 nan 0.000 0.425 149 I N 2.953 123.571 120.570 0.081 0.000 2.339 149 I HA 0.097 4.268 4.170 0.003 0.000 0.290 149 I C -0.262 175.756 176.117 -0.165 0.000 0.994 149 I CA -0.458 60.771 61.300 -0.117 0.000 1.191 149 I CB 1.321 39.197 38.000 -0.206 0.000 1.343 149 I HN 0.644 nan 8.210 nan 0.000 0.458 150 D N 5.572 125.834 120.400 -0.229 0.000 2.686 150 D HA -0.184 4.457 4.640 0.003 0.000 0.235 150 D C 1.042 177.305 176.300 -0.063 0.000 1.160 150 D CA 1.557 55.484 54.000 -0.122 0.000 0.645 150 D CB -0.856 39.935 40.800 -0.015 0.000 1.039 150 D HN 1.143 nan 8.370 nan 0.000 0.423 151 G N -0.486 108.282 108.800 -0.054 0.000 2.323 151 G HA2 -0.204 3.757 3.960 0.003 0.000 0.292 151 G HA3 -0.204 3.757 3.960 0.003 0.000 0.292 151 G C 0.120 175.015 174.900 -0.007 0.000 1.040 151 G CA 0.884 45.970 45.100 -0.022 0.000 0.942 151 G HN 0.865 nan 8.290 nan 0.000 0.506 152 S N -1.339 114.361 115.700 0.001 0.000 2.541 152 S HA 0.539 5.010 4.470 0.003 0.000 0.271 152 S C -0.061 174.561 174.600 0.036 0.000 1.133 152 S CA -0.181 58.027 58.200 0.013 0.000 0.876 152 S CB 1.570 64.773 63.200 0.006 0.000 1.105 152 S HN 0.599 nan 8.310 nan 0.000 0.470 153 E N 1.140 121.364 120.200 0.041 0.000 2.459 153 E HA 0.203 4.555 4.350 0.003 0.000 0.264 153 E C -0.391 176.249 176.600 0.066 0.000 1.055 153 E CA 0.254 56.692 56.400 0.062 0.000 0.957 153 E CB 0.458 30.186 29.700 0.047 0.000 0.952 153 E HN 0.419 nan 8.360 nan 0.000 0.448 154 R N 1.777 122.338 120.500 0.101 0.000 2.548 154 R HA 0.136 4.477 4.340 0.003 0.000 0.280 154 R C -0.700 175.651 176.300 0.085 0.000 1.061 154 R CA -0.151 55.995 56.100 0.077 0.000 0.915 154 R CB 1.145 31.489 30.300 0.072 0.000 1.210 154 R HN 0.594 nan 8.270 nan 0.000 0.442 155 Q N 1.520 121.347 119.800 0.046 0.000 2.164 155 Q HA 0.287 4.628 4.340 0.003 0.000 0.226 155 Q C -0.626 175.382 176.000 0.015 0.000 0.813 155 Q CA -0.152 55.678 55.803 0.045 0.000 0.978 155 Q CB 0.899 29.663 28.738 0.043 0.000 1.149 155 Q HN 0.518 nan 8.270 nan 0.000 0.489 156 N N -0.193 118.501 118.700 -0.010 0.000 2.456 156 N HA 0.374 5.116 4.740 0.003 0.000 0.288 156 N C 0.285 175.752 175.510 -0.071 0.000 1.059 156 N CA 0.540 53.572 53.050 -0.029 0.000 0.946 156 N CB 1.474 39.947 38.487 -0.023 0.000 1.150 156 N HN 0.167 nan 8.380 nan 0.000 0.479 157 G N -0.099 108.660 108.800 -0.070 0.000 2.176 157 G HA2 -0.233 3.728 3.960 0.003 0.000 0.252 157 G HA3 -0.233 3.728 3.960 0.003 0.000 0.252 157 G C -0.447 174.363 174.900 -0.150 0.000 1.024 157 G CA 0.013 45.049 45.100 -0.106 0.000 0.755 157 G HN 0.443 nan 8.290 nan 0.000 0.507 158 V N 1.096 120.947 119.914 -0.105 0.000 2.383 158 V HA 0.610 4.731 4.120 0.003 0.000 0.275 158 V C 0.604 176.675 176.094 -0.038 0.000 1.036 158 V CA -0.433 61.815 62.300 -0.086 0.000 0.889 158 V CB 1.604 33.437 31.823 0.016 0.000 0.985 158 V HN 0.304 nan 8.190 nan 0.000 0.459 159 L N 5.692 126.888 121.223 -0.046 0.000 2.342 159 L HA 0.548 4.890 4.340 0.003 0.000 0.276 159 L C -0.424 176.414 176.870 -0.054 0.000 0.997 159 L CA -0.511 54.305 54.840 -0.041 0.000 0.838 159 L CB 1.568 43.597 42.059 -0.049 0.000 1.224 159 L HN 0.564 nan 8.230 nan 0.000 0.416 160 N N 1.530 120.170 118.700 -0.101 0.000 2.487 160 N HA 0.418 5.159 4.740 0.003 0.000 0.292 160 N C -0.584 174.767 175.510 -0.265 0.000 1.108 160 N CA -0.312 52.580 53.050 -0.262 0.000 0.956 160 N CB 2.096 40.300 38.487 -0.472 0.000 1.176 160 N HN 0.365 nan 8.380 nan 0.000 0.484 161 S N 1.406 116.914 115.700 -0.320 0.000 2.609 161 S HA 0.293 4.764 4.470 0.003 0.000 0.250 161 S C -1.005 173.543 174.600 -0.086 0.000 1.112 161 S CA -0.799 57.333 58.200 -0.113 0.000 1.102 161 S CB 0.105 63.301 63.200 -0.007 0.000 1.124 161 S HN 0.380 nan 8.310 nan 0.000 0.460 162 W N 2.826 124.179 121.300 0.089 0.000 2.086 162 W HA 0.347 5.009 4.660 0.002 0.000 0.355 162 W C 0.904 177.470 176.519 0.079 0.000 1.313 162 W CA -0.416 56.986 57.345 0.096 0.000 1.358 162 W CB 0.675 30.174 29.460 0.064 0.000 1.166 162 W HN 0.625 nan 8.180 nan 0.000 0.630 163 T N -1.536 113.215 114.554 0.328 0.000 2.927 163 T HA 0.233 4.585 4.350 0.003 0.000 0.286 163 T C -0.406 174.417 174.700 0.204 0.000 1.040 163 T CA -0.930 61.289 62.100 0.199 0.000 1.010 163 T CB 1.841 70.774 68.868 0.109 0.000 1.177 163 T HN 0.078 nan 8.240 nan 0.000 0.546 164 D N 0.911 121.382 120.400 0.118 0.000 2.362 164 D HA 0.098 4.739 4.640 0.003 0.000 0.242 164 D C 0.317 176.628 176.300 0.018 0.000 1.132 164 D CA -0.064 53.989 54.000 0.088 0.000 0.907 164 D CB 0.687 41.508 40.800 0.035 0.000 1.195 164 D HN 0.541 nan 8.370 nan 0.000 0.429 165 Q N 1.247 121.013 119.800 -0.057 0.000 2.304 165 Q HA -0.089 4.252 4.340 0.003 0.000 0.315 165 Q C -0.390 175.498 176.000 -0.187 0.000 1.075 165 Q CA 0.242 55.862 55.803 -0.305 0.000 0.988 165 Q CB 0.524 29.086 28.738 -0.293 0.000 1.146 165 Q HN 0.318 nan 8.270 nan 0.000 0.383 166 D N 0.654 120.928 120.400 -0.210 0.000 2.344 166 D HA 0.012 4.654 4.640 0.003 0.000 0.244 166 D C 0.787 177.024 176.300 -0.104 0.000 1.134 166 D CA 0.408 54.332 54.000 -0.127 0.000 0.930 166 D CB 1.064 41.793 40.800 -0.117 0.000 1.175 166 D HN 0.528 nan 8.370 nan 0.000 0.437 167 S N 1.521 117.178 115.700 -0.072 0.000 2.406 167 S HA -0.010 4.462 4.470 0.003 0.000 0.224 167 S C 1.139 175.709 174.600 -0.050 0.000 1.030 167 S CA 0.381 58.548 58.200 -0.056 0.000 0.958 167 S CB 0.037 63.213 63.200 -0.041 0.000 0.811 167 S HN 0.369 nan 8.310 nan 0.000 0.489 168 K N 1.587 121.957 120.400 -0.050 0.000 2.437 168 K HA 0.216 4.538 4.320 0.003 0.000 0.205 168 K C -0.006 176.566 176.600 -0.045 0.000 1.026 168 K CA 0.693 56.955 56.287 -0.041 0.000 1.153 168 K CB 0.517 32.998 32.500 -0.033 0.000 0.863 168 K HN 0.735 nan 8.250 nan 0.000 0.502 169 D N -2.696 117.668 120.400 -0.061 0.000 2.310 169 D HA -0.060 4.581 4.640 0.003 0.000 0.470 169 D C -0.381 175.866 176.300 -0.088 0.000 1.038 169 D CA -0.016 53.946 54.000 -0.063 0.000 1.012 169 D CB -0.078 40.691 40.800 -0.051 0.000 1.458 169 D HN -0.155 nan 8.370 nan 0.000 0.457 170 S N 0.270 115.902 115.700 -0.113 0.000 3.631 170 S HA -0.142 4.330 4.470 0.003 0.000 0.366 170 S C 0.601 175.083 174.600 -0.197 0.000 0.993 170 S CA 1.180 59.288 58.200 -0.154 0.000 1.167 170 S CB -2.448 60.679 63.200 -0.121 0.000 0.909 170 S HN 0.940 nan 8.310 nan 0.000 0.478 171 T N -2.169 112.239 114.554 -0.243 0.000 2.780 171 T HA 0.795 5.146 4.350 0.003 0.000 0.263 171 T C -0.401 173.892 174.700 -0.678 0.000 0.993 171 T CA -0.722 61.205 62.100 -0.288 0.000 1.010 171 T CB 0.843 69.641 68.868 -0.117 0.000 1.642 171 T HN 0.215 nan 8.240 nan 0.000 0.587 172 Y N -0.747 119.311 120.300 -0.404 0.000 2.492 172 Y HA 0.654 5.206 4.550 0.002 0.000 0.346 172 Y C 0.063 175.544 175.900 -0.699 0.000 0.997 172 Y CA -0.939 56.815 58.100 -0.577 0.000 1.025 172 Y CB 2.767 40.753 38.460 -0.790 0.000 1.263 172 Y HN 0.677 nan 8.280 nan 0.000 0.454 173 S N 3.383 119.015 115.700 -0.113 0.000 2.600 173 S HA 0.719 5.190 4.470 0.003 0.000 0.300 173 S C -1.171 173.573 174.600 0.239 0.000 1.087 173 S CA -0.854 57.390 58.200 0.073 0.000 0.965 173 S CB 1.690 64.915 63.200 0.041 0.000 1.089 173 S HN 0.637 nan 8.310 nan 0.000 0.496 174 M N 2.873 122.662 119.600 0.315 0.000 2.284 174 M HA 0.326 4.808 4.480 0.003 0.000 0.281 174 M C -1.418 174.962 176.300 0.133 0.000 1.083 174 M CA -0.393 54.991 55.300 0.139 0.000 0.965 174 M CB 1.905 34.536 32.600 0.053 0.000 1.717 174 M HN 0.768 nan 8.290 nan 0.000 0.479 175 S N 2.615 118.363 115.700 0.081 0.000 2.451 175 S HA 0.651 5.123 4.470 0.003 0.000 0.301 175 S C -0.761 173.818 174.600 -0.036 0.000 1.116 175 S CA -0.538 57.736 58.200 0.124 0.000 1.093 175 S CB 1.866 65.210 63.200 0.241 0.000 1.017 175 S HN 0.637 nan 8.310 nan 0.000 0.482 176 S N 2.478 118.171 115.700 -0.012 0.000 2.530 176 S HA 0.609 5.080 4.470 0.003 0.000 0.322 176 S C -0.794 173.911 174.600 0.176 0.000 1.085 176 S CA -0.431 57.813 58.200 0.073 0.000 1.096 176 S CB 0.760 64.043 63.200 0.138 0.000 0.988 176 S HN 0.820 nan 8.310 nan 0.000 0.466 177 T N 5.298 119.883 114.554 0.052 0.000 2.786 177 T HA 0.427 4.779 4.350 0.003 0.000 0.283 177 T C -0.790 173.785 174.700 -0.209 0.000 0.992 177 T CA -0.370 61.691 62.100 -0.065 0.000 0.954 177 T CB 0.937 69.731 68.868 -0.125 0.000 0.934 177 T HN 0.561 nan 8.240 nan 0.000 0.440 178 L N 4.770 125.700 121.223 -0.489 0.000 2.262 178 L HA 0.510 4.851 4.340 0.003 0.000 0.288 178 L C -0.020 176.565 176.870 -0.474 0.000 1.035 178 L CA 0.046 54.469 54.840 -0.693 0.000 0.820 178 L CB 0.689 41.892 42.059 -1.427 0.000 1.204 178 L HN 0.560 nan 8.230 nan 0.000 0.424 179 T N 6.165 120.528 114.554 -0.319 0.000 2.806 179 T HA 0.634 4.986 4.350 0.003 0.000 0.290 179 T C -0.198 174.381 174.700 -0.202 0.000 0.966 179 T CA -0.361 61.596 62.100 -0.239 0.000 1.060 179 T CB 0.839 69.608 68.868 -0.164 0.000 0.927 179 T HN 0.472 nan 8.240 nan 0.000 0.485 180 L N 2.251 123.365 121.223 -0.183 0.000 2.393 180 L HA 0.542 4.884 4.340 0.003 0.000 0.260 180 L C 0.475 177.313 176.870 -0.053 0.000 1.002 180 L CA -1.246 53.538 54.840 -0.093 0.000 0.818 180 L CB 2.575 44.609 42.059 -0.042 0.000 1.369 180 L HN 0.727 nan 8.230 nan 0.000 0.412 181 T N -2.570 111.987 114.554 0.005 0.000 2.869 181 T HA 0.153 4.504 4.350 0.003 0.000 0.295 181 T C 0.888 175.639 174.700 0.085 0.000 0.987 181 T CA -0.642 61.472 62.100 0.023 0.000 1.109 181 T CB 1.755 70.637 68.868 0.024 0.000 0.932 181 T HN 0.711 nan 8.240 nan 0.000 0.518 182 K N 1.780 122.228 120.400 0.081 0.000 2.071 182 K HA -0.280 4.042 4.320 0.003 0.000 0.217 182 K C 1.362 178.070 176.600 0.181 0.000 1.054 182 K CA 2.443 58.825 56.287 0.157 0.000 0.937 182 K CB -0.327 32.235 32.500 0.103 0.000 0.719 182 K HN 0.724 nan 8.250 nan 0.000 0.454 183 D N -0.012 120.452 120.400 0.107 0.000 2.144 183 D HA -0.175 4.466 4.640 0.003 0.000 0.199 183 D C 1.943 178.297 176.300 0.090 0.000 0.984 183 D CA 1.388 55.434 54.000 0.077 0.000 0.834 183 D CB -0.068 40.760 40.800 0.046 0.000 0.955 183 D HN 0.445 nan 8.370 nan 0.000 0.465 184 E N 0.470 120.742 120.200 0.121 0.000 2.152 184 E HA -0.203 4.148 4.350 0.003 0.000 0.192 184 E C 2.080 178.842 176.600 0.270 0.000 0.983 184 E CA 0.773 57.268 56.400 0.158 0.000 0.818 184 E CB -0.590 29.185 29.700 0.124 0.000 0.758 184 E HN 0.400 nan 8.360 nan 0.000 0.467 185 Y N 1.162 121.547 120.300 0.140 0.000 2.220 185 Y HA 0.046 4.598 4.550 0.003 0.000 0.291 185 Y C 1.752 177.809 175.900 0.261 0.000 1.129 185 Y CA 2.016 60.241 58.100 0.208 0.000 1.161 185 Y CB -0.180 38.329 38.460 0.083 0.000 0.997 185 Y HN 0.075 nan 8.280 nan 0.000 0.522 186 E N 0.408 120.555 120.200 -0.088 0.000 2.268 186 E HA -0.164 4.187 4.350 0.003 0.000 0.195 186 E C 1.681 178.178 176.600 -0.171 0.000 0.995 186 E CA 0.886 57.146 56.400 -0.234 0.000 0.836 186 E CB -0.128 29.531 29.700 -0.069 0.000 0.763 186 E HN 0.621 nan 8.360 nan 0.000 0.491 187 R N 0.364 120.791 120.500 -0.120 0.000 2.328 187 R HA 0.074 4.415 4.340 0.003 0.000 0.206 187 R C 0.347 176.358 176.300 -0.482 0.000 0.990 187 R CA 0.382 56.333 56.100 -0.248 0.000 1.085 187 R CB -0.056 30.100 30.300 -0.240 0.000 0.998 187 R HN 0.110 nan 8.270 nan 0.000 0.484 188 H N -0.873 118.089 119.070 -0.180 0.000 2.908 188 H HA 0.284 4.842 4.556 0.003 0.000 0.350 188 H C -0.305 174.791 175.328 -0.387 0.000 1.217 188 H CA -0.908 54.975 56.048 -0.275 0.000 1.168 188 H CB 1.959 31.535 29.762 -0.310 0.000 1.891 188 H HN 0.020 nan 8.280 nan 0.000 0.566 189 N N -0.446 118.043 118.700 -0.350 0.000 2.995 189 N HA -0.090 4.652 4.740 0.003 0.000 0.254 189 N C -0.076 175.129 175.510 -0.508 0.000 0.967 189 N CA 0.201 53.031 53.050 -0.367 0.000 1.054 189 N CB 0.717 39.068 38.487 -0.226 0.000 1.615 189 N HN 0.316 nan 8.380 nan 0.000 0.766 190 S N 0.720 116.159 115.700 -0.435 0.000 2.405 190 S HA 0.250 4.721 4.470 0.003 0.000 0.291 190 S C -1.329 173.047 174.600 -0.372 0.000 1.137 190 S CA -0.410 57.586 58.200 -0.339 0.000 1.061 190 S CB -0.704 62.386 63.200 -0.182 0.000 1.001 190 S HN 0.257 nan 8.310 nan 0.000 0.507 191 Y N 3.749 123.969 120.300 -0.133 0.000 2.402 191 Y HA 0.328 4.880 4.550 0.003 0.000 0.332 191 Y C 1.019 177.055 175.900 0.228 0.000 0.960 191 Y CA -0.760 57.407 58.100 0.112 0.000 1.228 191 Y CB 1.455 40.069 38.460 0.258 0.000 1.120 191 Y HN 0.685 nan 8.280 nan 0.000 0.491 192 T N -0.020 114.729 114.554 0.325 0.000 2.895 192 T HA 0.406 4.757 4.350 0.003 0.000 0.283 192 T C -0.726 173.964 174.700 -0.017 0.000 1.014 192 T CA -0.781 61.409 62.100 0.150 0.000 1.037 192 T CB 1.499 70.398 68.868 0.051 0.000 1.006 192 T HN 0.681 nan 8.240 nan 0.000 0.468 193 c N 4.291 122.743 118.600 -0.246 0.000 2.362 193 c HA 0.480 5.052 4.570 0.003 0.000 0.309 193 c C -0.001 173.862 174.090 -0.380 0.000 1.110 193 c CA -0.524 55.423 56.329 -0.637 0.000 1.485 193 c CB -1.294 40.730 42.510 -0.809 0.000 1.949 193 c HN 0.989 nan 8.230 nan 0.000 0.419 194 E N 3.347 123.358 120.200 -0.314 0.000 2.229 194 E HA 0.504 4.856 4.350 0.003 0.000 0.283 194 E C -0.103 176.378 176.600 -0.198 0.000 1.030 194 E CA -0.019 56.267 56.400 -0.190 0.000 0.836 194 E CB 1.486 31.116 29.700 -0.117 0.000 1.068 194 E HN 0.820 nan 8.360 nan 0.000 0.401 195 A N 3.088 125.814 122.820 -0.157 0.000 2.287 195 A HA 0.379 4.701 4.320 0.003 0.000 0.317 195 A C -0.304 177.227 177.584 -0.089 0.000 1.220 195 A CA -0.672 51.277 52.037 -0.147 0.000 0.835 195 A CB 0.953 19.845 19.000 -0.181 0.000 1.180 195 A HN 0.482 nan 8.150 nan 0.000 0.500 196 T N 3.478 117.996 114.554 -0.060 0.000 3.029 196 T HA 0.296 4.647 4.350 0.003 0.000 0.346 196 T C -0.060 174.655 174.700 0.026 0.000 1.211 196 T CA -0.025 62.064 62.100 -0.017 0.000 1.009 196 T CB -0.431 68.429 68.868 -0.014 0.000 1.084 196 T HN 0.752 nan 8.240 nan 0.000 0.536 197 H N 1.804 120.818 119.070 -0.094 0.000 2.585 197 H HA 0.387 4.945 4.556 0.003 0.000 0.338 197 H C 1.092 176.402 175.328 -0.030 0.000 1.295 197 H CA -0.794 55.202 56.048 -0.087 0.000 1.356 197 H CB 1.403 31.082 29.762 -0.140 0.000 1.736 197 H HN 0.373 nan 8.280 nan 0.000 0.629 198 K N -0.199 119.722 120.400 -0.797 0.000 2.296 198 K HA -0.059 4.262 4.320 0.003 0.000 0.200 198 K C 1.558 177.990 176.600 -0.281 0.000 1.048 198 K CA 1.255 57.254 56.287 -0.479 0.000 0.966 198 K CB 0.073 32.290 32.500 -0.472 0.000 0.754 198 K HN 0.655 nan 8.250 nan 0.000 0.466 199 T N -2.066 112.355 114.554 -0.222 0.000 3.072 199 T HA 0.004 4.355 4.350 0.003 0.000 0.266 199 T C 0.794 175.517 174.700 0.038 0.000 1.127 199 T CA 0.119 62.244 62.100 0.041 0.000 1.107 199 T CB 0.176 69.196 68.868 0.253 0.000 0.910 199 T HN -0.021 nan 8.240 nan 0.000 0.513 200 S N -0.172 115.537 115.700 0.014 0.000 2.537 200 S HA 0.463 4.935 4.470 0.003 0.000 0.270 200 S C 0.997 175.593 174.600 -0.007 0.000 1.142 200 S CA -0.157 58.049 58.200 0.010 0.000 0.870 200 S CB 1.685 64.898 63.200 0.022 0.000 1.112 200 S HN 0.349 nan 8.310 nan 0.000 0.466 201 T N 0.591 115.141 114.554 -0.007 0.000 2.851 201 T HA 0.085 4.437 4.350 0.003 0.000 0.262 201 T C 0.974 175.669 174.700 -0.008 0.000 1.043 201 T CA 0.958 63.051 62.100 -0.010 0.000 1.140 201 T CB -0.647 68.216 68.868 -0.008 0.000 0.872 201 T HN 0.795 nan 8.240 nan 0.000 0.446 202 S N 3.518 119.215 115.700 -0.005 0.000 2.499 202 S HA 0.539 5.011 4.470 0.003 0.000 0.279 202 S C -2.549 172.046 174.600 -0.008 0.000 1.219 202 S CA -1.546 56.650 58.200 -0.007 0.000 1.062 202 S CB 0.796 63.993 63.200 -0.005 0.000 0.978 202 S HN 0.290 nan 8.310 nan 0.000 0.489 203 P HA 0.305 nan 4.420 nan 0.000 0.274 203 P C -0.575 176.708 177.300 -0.028 0.000 1.237 203 P CA -0.629 62.458 63.100 -0.023 0.000 0.793 203 P CB 0.475 32.155 31.700 -0.034 0.000 0.977 204 I N 2.067 122.615 120.570 -0.038 0.000 2.293 204 I HA 0.034 4.206 4.170 0.003 0.000 0.299 204 I C 0.746 176.826 176.117 -0.061 0.000 1.153 204 I CA -0.702 60.573 61.300 -0.042 0.000 1.302 204 I CB 0.096 38.069 38.000 -0.044 0.000 1.460 204 I HN 0.096 nan 8.210 nan 0.000 0.552 205 V N 4.075 123.961 119.914 -0.048 0.000 2.555 205 V HA 0.414 4.535 4.120 0.003 0.000 0.286 205 V C 0.139 176.204 176.094 -0.047 0.000 1.044 205 V CA -0.297 61.972 62.300 -0.053 0.000 1.026 205 V CB 0.774 32.577 31.823 -0.033 0.000 0.981 205 V HN 0.541 nan 8.190 nan 0.000 0.480 206 K N 3.320 123.684 120.400 -0.061 0.000 2.581 206 K HA 0.606 4.928 4.320 0.003 0.000 0.249 206 K C -0.689 175.912 176.600 0.002 0.000 0.966 206 K CA -0.048 56.216 56.287 -0.038 0.000 0.811 206 K CB 2.391 34.855 32.500 -0.060 0.000 1.223 206 K HN 1.153 nan 8.250 nan 0.000 0.438 207 S N 1.922 117.664 115.700 0.070 0.000 2.794 207 S HA 0.868 5.340 4.470 0.003 0.000 0.299 207 S C -0.843 173.938 174.600 0.301 0.000 1.179 207 S CA -0.832 57.480 58.200 0.188 0.000 0.838 207 S CB 1.787 65.055 63.200 0.113 0.000 1.206 207 S HN 0.512 nan 8.310 nan 0.000 0.523 208 F N -0.978 119.023 119.950 0.085 0.000 2.693 208 F HA 0.740 5.269 4.527 0.003 0.000 0.309 208 F C -2.005 173.864 175.800 0.115 0.000 1.129 208 F CA -1.003 57.045 58.000 0.080 0.000 0.948 208 F CB 1.206 40.252 39.000 0.078 0.000 1.315 208 F HN 0.542 nan 8.300 nan 0.000 0.447 209 N N 2.109 120.697 118.700 -0.187 0.000 2.314 209 N HA 0.374 5.115 4.740 0.003 0.000 0.294 209 N C 0.173 175.583 175.510 -0.166 0.000 1.029 209 N CA -0.761 52.118 53.050 -0.284 0.000 0.845 209 N CB 2.595 41.006 38.487 -0.126 0.000 1.321 209 N HN 0.739 nan 8.380 nan 0.000 0.481 210 R N 0.859 121.231 120.500 -0.213 0.000 2.091 210 R HA -0.034 4.307 4.340 0.003 0.000 0.238 210 R C 1.074 177.380 176.300 0.010 0.000 1.136 210 R CA 1.375 57.456 56.100 -0.031 0.000 0.959 210 R CB -0.080 30.174 30.300 -0.077 0.000 0.856 210 R HN 0.675 nan 8.270 nan 0.000 0.437 211 A N 0.000 122.800 122.820 -0.034 0.000 2.254 211 A HA 0.000 4.322 4.320 0.003 0.000 0.244 211 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 211 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486