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 2pox_1_B DATA FIRST_RESID -2 DATA SEQUENCE KDPMSVIKPD MKIKLRMEGA VNGHPFAIEG VGLGKPFEGK QSMDLKVKEG DATA SEQUENCE GPLPFAYDIL TTVFXXXNRV FAKYPENIVD YFKQSFPEGY SWERSMNYED DATA SEQUENCE GGICNATNDI TLDGDCYIYE IRFDGVNFPA NGPVMQKRTV KWEPSTEKLY DATA SEQUENCE VRDGVLKGDV NMALSLEGGG HYRCDFKTTY KAKKVVQLPD YHFVDHHIEI DATA SEQUENCE KSHDKDYSNV NLHEHAEAHS EL 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 -2 K HA 0.000 nan 4.320 nan 0.000 0.191 -2 K C 0.000 176.617 176.600 0.029 0.000 0.988 -2 K CA 0.000 56.303 56.287 0.026 0.000 0.838 -2 K CB 0.000 32.508 32.500 0.014 0.000 1.064 -1 D N 3.213 123.629 120.400 0.027 0.000 2.520 -1 D HA -0.004 4.638 4.640 0.003 0.000 0.243 -1 D C -1.783 174.547 176.300 0.051 0.000 1.160 -1 D CA -1.132 52.886 54.000 0.030 0.000 0.877 -1 D CB 1.515 42.331 40.800 0.027 0.000 1.150 -1 D HN 0.064 nan 8.370 nan 0.000 0.494 0 P HA -0.120 nan 4.420 nan 0.000 0.220 0 P C 1.450 178.817 177.300 0.110 0.000 1.148 0 P CA 0.877 64.033 63.100 0.093 0.000 0.803 0 P CB 0.136 31.877 31.700 0.067 0.000 0.782 1 M N -0.497 119.160 119.600 0.096 0.000 2.394 1 M HA -0.020 4.462 4.480 0.003 0.000 0.264 1 M C 1.838 178.195 176.300 0.096 0.000 1.073 1 M CA 1.419 56.792 55.300 0.121 0.000 1.111 1 M CB -1.845 30.817 32.600 0.104 0.000 1.401 1 M HN 0.016 nan 8.290 nan 0.000 0.448 2 S N -0.131 115.610 115.700 0.069 0.000 2.561 2 S HA 0.035 4.507 4.470 0.003 0.000 0.225 2 S C 1.186 175.816 174.600 0.050 0.000 0.977 2 S CA 0.521 58.752 58.200 0.051 0.000 0.926 2 S CB -0.638 62.584 63.200 0.037 0.000 0.769 2 S HN 0.350 nan 8.310 nan 0.000 0.533 3 V N -1.707 118.245 119.914 0.064 0.000 3.006 3 V HA 0.622 4.744 4.120 0.003 0.000 0.357 3 V C -0.130 175.971 176.094 0.012 0.000 1.377 3 V CA -0.683 61.641 62.300 0.041 0.000 1.198 3 V CB -0.625 31.239 31.823 0.069 0.000 1.216 3 V HN 0.491 nan 8.190 nan 0.000 0.520 4 I N 0.404 121.009 120.570 0.058 0.000 2.865 4 I HA 0.649 4.820 4.170 0.003 0.000 0.302 4 I C -0.884 175.320 176.117 0.145 0.000 1.140 4 I CA -0.730 60.616 61.300 0.078 0.000 1.021 4 I CB 2.618 40.691 38.000 0.123 0.000 1.233 4 I HN 0.140 nan 8.210 nan 0.000 0.427 5 K N 5.378 125.876 120.400 0.164 0.000 2.444 5 K HA 0.465 4.786 4.320 0.003 0.000 0.252 5 K C -2.233 174.535 176.600 0.279 0.000 0.993 5 K CA -1.438 54.952 56.287 0.172 0.000 0.847 5 K CB 1.892 34.444 32.500 0.086 0.000 1.340 5 K HN 0.198 nan 8.250 nan 0.000 0.446 6 P HA -0.134 nan 4.420 nan 0.000 0.219 6 P C -0.778 176.672 177.300 0.249 0.000 1.146 6 P CA 1.335 64.604 63.100 0.282 0.000 0.808 6 P CB 0.268 32.054 31.700 0.143 0.000 0.779 7 D N -0.460 120.049 120.400 0.180 0.000 2.502 7 D HA 0.324 4.966 4.640 0.003 0.000 0.249 7 D C -0.053 176.337 176.300 0.150 0.000 1.092 7 D CA -0.151 53.946 54.000 0.162 0.000 0.839 7 D CB 1.493 42.354 40.800 0.102 0.000 1.264 7 D HN -0.122 nan 8.370 nan 0.000 0.511 8 M N 1.165 120.897 119.600 0.219 0.000 2.591 8 M HA 0.362 4.843 4.480 0.003 0.000 0.306 8 M C -0.026 176.384 176.300 0.183 0.000 1.190 8 M CA -0.645 54.761 55.300 0.176 0.000 0.889 8 M CB 2.624 35.384 32.600 0.268 0.000 1.728 8 M HN 0.016 nan 8.290 nan 0.000 0.458 9 K N 1.322 121.764 120.400 0.070 0.000 2.106 9 K HA 0.843 5.165 4.320 0.003 0.000 0.246 9 K C -0.880 175.775 176.600 0.092 0.000 0.987 9 K CA -0.593 55.723 56.287 0.049 0.000 0.904 9 K CB 1.714 34.208 32.500 -0.011 0.000 1.071 9 K HN 0.541 nan 8.250 nan 0.000 0.453 10 I N 1.495 122.077 120.570 0.020 0.000 2.619 10 I HA 0.321 4.493 4.170 0.003 0.000 0.292 10 I C -0.942 175.089 176.117 -0.144 0.000 1.100 10 I CA -0.826 60.435 61.300 -0.064 0.000 1.043 10 I CB 2.090 40.026 38.000 -0.106 0.000 1.239 10 I HN 0.366 nan 8.210 nan 0.000 0.420 11 K N 6.628 126.905 120.400 -0.205 0.000 2.422 11 K HA 0.833 5.155 4.320 0.003 0.000 0.251 11 K C -1.567 174.915 176.600 -0.196 0.000 0.933 11 K CA -0.837 55.361 56.287 -0.149 0.000 0.798 11 K CB 3.034 35.494 32.500 -0.066 0.000 1.238 11 K HN 0.439 nan 8.250 nan 0.000 0.428 12 L N -1.479 119.691 121.223 -0.087 0.000 2.469 12 L HA 0.678 5.020 4.340 0.003 0.000 0.256 12 L C -1.166 175.762 176.870 0.097 0.000 1.006 12 L CA -0.862 54.000 54.840 0.037 0.000 0.832 12 L CB 2.107 44.255 42.059 0.148 0.000 1.421 12 L HN 0.653 nan 8.230 nan 0.000 0.410 13 R N 2.428 123.016 120.500 0.146 0.000 2.538 13 R HA 0.734 5.076 4.340 0.003 0.000 0.292 13 R C -1.616 174.789 176.300 0.175 0.000 1.008 13 R CA -0.711 55.474 56.100 0.142 0.000 0.896 13 R CB 1.834 32.185 30.300 0.085 0.000 1.187 13 R HN 1.020 nan 8.270 nan 0.000 0.440 14 M N 3.704 123.438 119.600 0.224 0.000 2.268 14 M HA 0.385 4.866 4.480 0.003 0.000 0.344 14 M C -1.264 175.050 176.300 0.023 0.000 1.106 14 M CA -0.199 55.202 55.300 0.169 0.000 1.010 14 M CB 1.608 34.392 32.600 0.307 0.000 1.649 14 M HN 0.621 nan 8.290 nan 0.000 0.443 15 E N 2.947 123.106 120.200 -0.068 0.000 2.183 15 E HA 0.773 5.124 4.350 0.003 0.000 0.271 15 E C -0.634 175.788 176.600 -0.298 0.000 0.919 15 E CA -0.687 55.604 56.400 -0.182 0.000 0.781 15 E CB 2.337 31.979 29.700 -0.097 0.000 1.140 15 E HN 0.944 nan 8.360 nan 0.000 0.402 16 G N 0.688 109.129 108.800 -0.597 0.000 2.600 16 G HA2 0.718 4.680 3.960 0.003 0.000 0.293 16 G HA3 0.718 4.680 3.960 0.003 0.000 0.293 16 G C -1.788 172.851 174.900 -0.435 0.000 1.408 16 G CA -0.305 44.447 45.100 -0.580 0.000 0.782 16 G HN 0.567 nan 8.290 nan 0.000 0.482 17 A N -1.003 121.855 122.820 0.063 0.000 2.549 17 A HA 0.805 5.127 4.320 0.003 0.000 0.297 17 A C -1.538 176.283 177.584 0.396 0.000 1.061 17 A CA -0.543 51.670 52.037 0.294 0.000 0.690 17 A CB 2.029 21.105 19.000 0.127 0.000 1.287 17 A HN 1.519 nan 8.150 nan 0.000 0.402 18 V N 2.390 122.505 119.914 0.334 0.000 2.531 18 V HA 0.376 4.498 4.120 0.003 0.000 0.301 18 V C -0.151 176.062 176.094 0.199 0.000 1.034 18 V CA -0.625 61.757 62.300 0.136 0.000 0.865 18 V CB 1.413 33.001 31.823 -0.391 0.000 0.995 18 V HN 0.995 nan 8.190 nan 0.000 0.424 19 N N 3.828 122.634 118.700 0.177 0.000 2.710 19 N HA -0.218 4.524 4.740 0.003 0.000 0.249 19 N C 1.179 176.715 175.510 0.043 0.000 1.059 19 N CA 1.752 54.888 53.050 0.143 0.000 0.720 19 N CB -1.099 37.519 38.487 0.219 0.000 0.983 19 N HN 1.558 nan 8.380 nan 0.000 0.544 20 G N -1.981 106.826 108.800 0.011 0.000 2.184 20 G HA2 -0.351 3.611 3.960 0.003 0.000 0.264 20 G HA3 -0.351 3.611 3.960 0.003 0.000 0.264 20 G C -0.207 174.595 174.900 -0.164 0.000 0.975 20 G CA 0.619 45.662 45.100 -0.096 0.000 0.642 20 G HN 0.747 nan 8.290 nan 0.000 0.536 21 H N 1.725 120.886 119.070 0.152 0.000 2.597 21 H HA 0.469 5.026 4.556 0.002 0.000 0.303 21 H C -2.023 173.467 175.328 0.271 0.000 1.057 21 H CA -1.347 54.810 56.048 0.183 0.000 1.261 21 H CB 1.688 31.561 29.762 0.184 0.000 1.397 21 H HN 0.209 nan 8.280 nan 0.000 0.461 22 P HA 0.150 nan 4.420 nan 0.000 0.276 22 P C -0.903 176.620 177.300 0.372 0.000 1.244 22 P CA -0.320 62.926 63.100 0.245 0.000 0.801 22 P CB 1.117 32.884 31.700 0.111 0.000 1.006 23 F N -1.693 118.355 119.950 0.164 0.000 2.711 23 F HA 0.849 5.378 4.527 0.003 0.000 0.313 23 F C -1.927 173.957 175.800 0.139 0.000 1.141 23 F CA -1.429 56.667 58.000 0.160 0.000 0.941 23 F CB 0.954 40.083 39.000 0.214 0.000 1.349 23 F HN 0.506 nan 8.300 nan 0.000 0.464 24 A N 1.637 124.583 122.820 0.211 0.000 2.549 24 A HA 0.868 5.190 4.320 0.003 0.000 0.297 24 A C -1.741 176.004 177.584 0.268 0.000 1.061 24 A CA -0.740 51.362 52.037 0.109 0.000 0.690 24 A CB 1.504 20.540 19.000 0.060 0.000 1.287 24 A HN 0.832 nan 8.150 nan 0.000 0.402 25 I N 0.986 121.718 120.570 0.269 0.000 2.619 25 I HA 0.389 4.561 4.170 0.003 0.000 0.292 25 I C -0.472 175.759 176.117 0.190 0.000 1.100 25 I CA -0.251 61.216 61.300 0.278 0.000 1.043 25 I CB 2.528 40.789 38.000 0.436 0.000 1.239 25 I HN 0.748 nan 8.210 nan 0.000 0.420 26 E N 2.945 123.209 120.200 0.107 0.000 2.227 26 E HA 0.727 5.078 4.350 0.003 0.000 0.268 26 E C -0.510 176.082 176.600 -0.014 0.000 0.907 26 E CA -0.819 55.616 56.400 0.058 0.000 0.786 26 E CB 2.649 32.376 29.700 0.045 0.000 1.191 26 E HN 0.746 nan 8.360 nan 0.000 0.411 27 G N 0.340 109.119 108.800 -0.036 0.000 2.563 27 G HA2 0.566 4.527 3.960 0.003 0.000 0.302 27 G HA3 0.566 4.527 3.960 0.003 0.000 0.302 27 G C -1.366 173.490 174.900 -0.073 0.000 1.301 27 G CA -0.384 44.661 45.100 -0.092 0.000 0.965 27 G HN 0.303 nan 8.290 nan 0.000 0.480 28 V N 0.387 120.257 119.914 -0.074 0.000 2.638 28 V HA 0.922 5.044 4.120 0.003 0.000 0.306 28 V C 0.502 176.552 176.094 -0.073 0.000 1.052 28 V CA 0.270 62.529 62.300 -0.067 0.000 0.885 28 V CB 1.545 33.340 31.823 -0.045 0.000 0.999 28 V HN 1.283 nan 8.190 nan 0.000 0.424 29 G N 3.533 112.285 108.800 -0.081 0.000 2.749 29 G HA2 0.902 4.864 3.960 0.003 0.000 0.300 29 G HA3 0.902 4.864 3.960 0.003 0.000 0.300 29 G C -1.599 173.253 174.900 -0.080 0.000 1.352 29 G CA -0.516 44.530 45.100 -0.091 0.000 0.789 29 G HN 1.188 nan 8.290 nan 0.000 0.509 30 L N -3.063 118.088 121.223 -0.119 0.000 2.582 30 L HA 0.977 5.319 4.340 0.003 0.000 0.257 30 L C -0.260 176.493 176.870 -0.195 0.000 0.974 30 L CA -0.726 54.062 54.840 -0.088 0.000 0.851 30 L CB 1.791 43.831 42.059 -0.032 0.000 1.424 30 L HN 1.292 nan 8.230 nan 0.000 0.412 31 G N 0.705 109.427 108.800 -0.131 0.000 2.682 31 G HA2 0.605 4.566 3.960 0.003 0.000 0.290 31 G HA3 0.605 4.566 3.960 0.003 0.000 0.290 31 G C -1.916 173.136 174.900 0.254 0.000 1.425 31 G CA -0.938 44.047 45.100 -0.193 0.000 0.807 31 G HN 0.552 nan 8.290 nan 0.000 0.482 32 K N 1.407 121.988 120.400 0.302 0.000 2.527 32 K HA 0.284 4.606 4.320 0.003 0.000 0.240 32 K C -2.076 174.762 176.600 0.397 0.000 0.989 32 K CA -1.589 54.898 56.287 0.333 0.000 0.985 32 K CB 2.924 35.557 32.500 0.221 0.000 1.221 32 K HN 0.066 nan 8.250 nan 0.000 0.458 33 P HA -0.148 nan 4.420 nan 0.000 0.216 33 P C 0.501 177.711 177.300 -0.150 0.000 1.150 33 P CA 1.265 64.343 63.100 -0.038 0.000 0.837 33 P CB 0.134 31.595 31.700 -0.399 0.000 0.786 34 F N -0.364 119.682 119.950 0.159 0.000 2.335 34 F HA 0.000 4.529 4.527 0.003 0.000 0.296 34 F C 2.122 178.005 175.800 0.137 0.000 1.091 34 F CA 0.909 58.990 58.000 0.135 0.000 1.399 34 F CB -0.754 38.306 39.000 0.101 0.000 1.067 34 F HN -0.061 nan 8.300 nan 0.000 0.520 35 E N -0.067 120.306 120.200 0.289 0.000 2.358 35 E HA 0.068 4.419 4.350 0.003 0.000 0.195 35 E C 1.549 178.264 176.600 0.193 0.000 1.010 35 E CA 0.595 57.118 56.400 0.206 0.000 0.856 35 E CB -0.205 29.597 29.700 0.171 0.000 0.795 35 E HN 0.389 nan 8.360 nan 0.000 0.504 36 G N 2.256 111.191 108.800 0.224 0.000 2.272 36 G HA2 -0.293 3.669 3.960 0.003 0.000 0.280 36 G HA3 -0.293 3.669 3.960 0.003 0.000 0.280 36 G C -0.264 174.791 174.900 0.259 0.000 1.067 36 G CA 0.583 45.828 45.100 0.242 0.000 0.902 36 G HN 0.144 nan 8.290 nan 0.000 0.500 37 K N -0.436 120.107 120.400 0.239 0.000 2.426 37 K HA 0.695 5.017 4.320 0.003 0.000 0.251 37 K C 0.020 176.629 176.600 0.014 0.000 0.941 37 K CA -0.829 55.554 56.287 0.161 0.000 0.808 37 K CB 1.994 34.567 32.500 0.122 0.000 1.265 37 K HN 0.551 nan 8.250 nan 0.000 0.432 38 Q N -0.558 119.184 119.800 -0.096 0.000 2.534 38 Q HA 0.677 5.018 4.340 0.003 0.000 0.290 38 Q C -1.484 174.336 176.000 -0.300 0.000 0.991 38 Q CA -1.058 54.548 55.803 -0.328 0.000 0.783 38 Q CB 2.147 30.501 28.738 -0.641 0.000 1.470 38 Q HN 0.616 nan 8.270 nan 0.000 0.406 39 S N 0.645 116.127 115.700 -0.362 0.000 2.550 39 S HA 0.857 5.329 4.470 0.003 0.000 0.270 39 S C -0.707 173.752 174.600 -0.235 0.000 1.145 39 S CA -0.814 57.125 58.200 -0.435 0.000 0.852 39 S CB 1.663 64.292 63.200 -0.952 0.000 1.119 39 S HN 0.946 nan 8.310 nan 0.000 0.465 40 M N 0.285 119.803 119.600 -0.136 0.000 2.578 40 M HA 0.667 5.149 4.480 0.003 0.000 0.276 40 M C -2.368 173.907 176.300 -0.041 0.000 1.245 40 M CA -0.656 54.596 55.300 -0.080 0.000 0.871 40 M CB 2.092 34.654 32.600 -0.063 0.000 1.722 40 M HN 0.444 nan 8.290 nan 0.000 0.473 41 D N 2.700 123.070 120.400 -0.050 0.000 2.278 41 D HA 0.698 5.340 4.640 0.003 0.000 0.245 41 D C -1.283 174.973 176.300 -0.074 0.000 1.052 41 D CA -0.184 53.790 54.000 -0.043 0.000 0.834 41 D CB 2.650 43.431 40.800 -0.031 0.000 1.194 41 D HN 0.541 nan 8.370 nan 0.000 0.481 42 L N 1.894 123.068 121.223 -0.082 0.000 2.365 42 L HA 0.451 4.793 4.340 0.003 0.000 0.273 42 L C 0.064 176.918 176.870 -0.027 0.000 1.000 42 L CA -0.670 54.105 54.840 -0.109 0.000 0.819 42 L CB 1.892 43.835 42.059 -0.192 0.000 1.284 42 L HN -0.010 nan 8.230 nan 0.000 0.418 43 K N 2.359 122.763 120.400 0.006 0.000 2.426 43 K HA 0.504 4.826 4.320 0.003 0.000 0.254 43 K C -1.179 175.481 176.600 0.100 0.000 0.936 43 K CA -0.841 55.471 56.287 0.042 0.000 0.801 43 K CB 2.808 35.322 32.500 0.023 0.000 1.139 43 K HN 0.199 nan 8.250 nan 0.000 0.424 44 V N 4.484 124.477 119.914 0.131 0.000 2.521 44 V HA 0.013 4.135 4.120 0.003 0.000 0.286 44 V C 0.971 177.141 176.094 0.127 0.000 1.034 44 V CA 0.278 62.681 62.300 0.172 0.000 1.045 44 V CB 0.755 32.677 31.823 0.165 0.000 0.974 44 V HN 0.715 nan 8.190 nan 0.000 0.480 45 K N 3.028 123.511 120.400 0.139 0.000 2.365 45 K HA 0.299 4.620 4.320 0.003 0.000 0.195 45 K C 0.233 176.895 176.600 0.104 0.000 1.079 45 K CA 0.418 56.766 56.287 0.102 0.000 0.979 45 K CB 0.846 33.398 32.500 0.088 0.000 0.929 45 K HN 0.735 nan 8.250 nan 0.000 0.523 46 E N -0.827 119.458 120.200 0.142 0.000 2.331 46 E HA 0.440 4.792 4.350 0.003 0.000 0.275 46 E C -0.309 176.412 176.600 0.202 0.000 0.895 46 E CA -0.343 56.141 56.400 0.140 0.000 0.753 46 E CB 2.131 31.901 29.700 0.117 0.000 1.216 46 E HN 0.165 nan 8.360 nan 0.000 0.434 47 G N 1.548 110.449 108.800 0.169 0.000 2.141 47 G HA2 -0.216 3.746 3.960 0.003 0.000 0.242 47 G HA3 -0.216 3.746 3.960 0.003 0.000 0.242 47 G C 0.418 175.393 174.900 0.125 0.000 0.982 47 G CA -0.225 44.992 45.100 0.195 0.000 0.662 47 G HN 0.756 nan 8.290 nan 0.000 0.527 48 G N 0.200 109.052 108.800 0.087 0.000 2.476 48 G HA2 0.686 4.648 3.960 0.003 0.000 0.286 48 G HA3 0.686 4.648 3.960 0.003 0.000 0.286 48 G C -1.186 173.720 174.900 0.011 0.000 1.177 48 G CA -0.446 44.672 45.100 0.030 0.000 0.870 48 G HN 0.325 nan 8.290 nan 0.000 0.528 49 P HA 0.182 nan 4.420 nan 0.000 0.271 49 P C -0.028 177.202 177.300 -0.115 0.000 1.216 49 P CA -0.309 62.764 63.100 -0.045 0.000 0.771 49 P CB 0.988 32.664 31.700 -0.040 0.000 0.864 50 L N 5.512 126.609 121.223 -0.209 0.000 2.513 50 L HA 0.044 4.386 4.340 0.003 0.000 0.272 50 L C -1.028 175.555 176.870 -0.479 0.000 1.187 50 L CA -1.076 53.471 54.840 -0.489 0.000 0.895 50 L CB 0.015 41.545 42.059 -0.882 0.000 1.147 50 L HN 0.334 nan 8.230 nan 0.000 0.483 51 P HA 0.059 nan 4.420 nan 0.000 0.257 51 P C -0.619 176.591 177.300 -0.149 0.000 1.325 51 P CA 0.260 63.244 63.100 -0.193 0.000 0.850 51 P CB -0.090 31.565 31.700 -0.075 0.000 1.324 52 F N -2.200 117.613 119.950 -0.228 0.000 2.650 52 F HA 0.817 5.345 4.527 0.002 0.000 0.320 52 F C -0.468 175.133 175.800 -0.332 0.000 1.091 52 F CA -2.442 55.381 58.000 -0.295 0.000 0.962 52 F CB 0.359 39.148 39.000 -0.352 0.000 1.363 52 F HN -0.230 nan 8.300 nan 0.000 0.482 53 A N 1.211 123.960 122.820 -0.119 0.000 2.515 53 A HA 0.092 4.413 4.320 0.003 0.000 0.263 53 A C 0.378 177.883 177.584 -0.131 0.000 1.096 53 A CA -0.134 51.772 52.037 -0.218 0.000 0.769 53 A CB -0.910 17.965 19.000 -0.209 0.000 1.040 53 A HN 0.965 nan 8.150 nan 0.000 0.505 54 Y N 1.839 121.850 120.300 -0.481 0.000 2.315 54 Y HA -0.231 4.320 4.550 0.003 0.000 0.288 54 Y C 1.612 177.498 175.900 -0.023 0.000 1.154 54 Y CA 2.417 60.333 58.100 -0.307 0.000 1.229 54 Y CB 0.176 38.334 38.460 -0.503 0.000 0.980 54 Y HN 0.790 nan 8.280 nan 0.000 0.540 55 D N 0.330 120.791 120.400 0.102 0.000 2.221 55 D HA -0.213 4.428 4.640 0.003 0.000 0.204 55 D C 2.148 178.718 176.300 0.450 0.000 0.982 55 D CA 1.706 55.845 54.000 0.232 0.000 0.857 55 D CB -0.508 40.244 40.800 -0.080 0.000 0.934 55 D HN 0.683 nan 8.370 nan 0.000 0.475 56 I N -2.115 118.623 120.570 0.280 0.000 2.700 56 I HA -0.157 4.015 4.170 0.003 0.000 0.261 56 I C 1.755 178.071 176.117 0.333 0.000 1.219 56 I CA 1.020 62.591 61.300 0.453 0.000 1.463 56 I CB -0.244 37.891 38.000 0.225 0.000 1.092 56 I HN -0.086 nan 8.210 nan 0.000 0.452 57 L N 1.070 122.297 121.223 0.007 0.000 2.416 57 L HA 0.023 4.365 4.340 0.003 0.000 0.216 57 L C 2.787 179.574 176.870 -0.138 0.000 1.098 57 L CA 1.046 55.679 54.840 -0.345 0.000 0.840 57 L CB -0.692 40.974 42.059 -0.654 0.000 0.981 57 L HN 0.380 nan 8.230 nan 0.000 0.462 58 T N -3.329 111.379 114.554 0.258 0.000 2.821 58 T HA -0.185 4.167 4.350 0.003 0.000 0.267 58 T C 1.860 176.738 174.700 0.296 0.000 1.046 58 T CA 1.670 64.035 62.100 0.442 0.000 1.139 58 T CB -0.840 68.373 68.868 0.573 0.000 0.871 58 T HN 0.407 nan 8.240 nan 0.000 0.454 59 T N -0.388 114.269 114.554 0.171 0.000 3.113 59 T HA 0.117 4.469 4.350 0.003 0.000 0.263 59 T C 1.808 176.549 174.700 0.069 0.000 1.143 59 T CA 0.443 62.567 62.100 0.039 0.000 1.090 59 T CB -0.607 68.217 68.868 -0.073 0.000 0.922 59 T HN 0.285 nan 8.240 nan 0.000 0.521 60 V N -0.124 119.850 119.914 0.100 0.000 2.500 60 V HA 0.223 4.345 4.120 0.003 0.000 0.243 60 V C 1.345 177.570 176.094 0.219 0.000 1.039 60 V CA 0.382 62.811 62.300 0.214 0.000 1.053 60 V CB -0.645 31.265 31.823 0.144 0.000 0.695 60 V HN 0.448 nan 8.190 nan 0.000 0.463 66 R N 1.787 122.155 120.500 -0.220 0.000 2.339 66 R HA 0.117 4.459 4.340 0.003 0.000 0.199 66 R C 1.100 177.163 176.300 -0.394 0.000 1.018 66 R CA 0.229 55.978 56.100 -0.584 0.000 1.036 66 R CB -0.447 28.861 30.300 -1.652 0.000 0.899 66 R HN 0.470 nan 8.270 nan 0.000 0.473 67 V N 0.239 120.004 119.914 -0.247 0.000 2.469 67 V HA -0.198 3.924 4.120 0.003 0.000 0.251 67 V C 1.071 176.916 176.094 -0.415 0.000 1.064 67 V CA 1.396 63.498 62.300 -0.331 0.000 1.066 67 V CB -0.491 30.934 31.823 -0.663 0.000 0.667 67 V HN 0.128 nan 8.190 nan 0.000 0.461 68 F N 0.696 120.628 119.950 -0.029 0.000 2.752 68 F HA 0.585 5.114 4.527 0.003 0.000 0.332 68 F C 0.501 176.334 175.800 0.055 0.000 1.188 68 F CA 0.138 58.152 58.000 0.023 0.000 1.296 68 F CB -0.157 38.879 39.000 0.060 0.000 1.526 68 F HN 0.057 nan 8.300 nan 0.000 0.576 69 A N 1.234 124.159 122.820 0.176 0.000 2.398 69 A HA 0.450 4.772 4.320 0.003 0.000 0.301 69 A C -0.682 177.030 177.584 0.212 0.000 1.041 69 A CA -0.980 51.169 52.037 0.187 0.000 0.711 69 A CB 1.136 20.243 19.000 0.177 0.000 1.240 69 A HN 0.269 nan 8.150 nan 0.000 0.420 70 K N 2.610 123.104 120.400 0.157 0.000 2.338 70 K HA 0.300 4.621 4.320 0.003 0.000 0.290 70 K C -1.590 175.070 176.600 0.100 0.000 1.069 70 K CA 0.175 56.559 56.287 0.161 0.000 0.941 70 K CB 0.062 32.648 32.500 0.144 0.000 1.023 70 K HN 0.649 nan 8.250 nan 0.000 0.477 71 Y N 5.704 126.059 120.300 0.092 0.000 2.335 71 Y HA 0.239 4.791 4.550 0.003 0.000 0.339 71 Y C -1.535 174.408 175.900 0.072 0.000 0.987 71 Y CA -1.911 56.228 58.100 0.066 0.000 1.140 71 Y CB 1.014 39.488 38.460 0.025 0.000 1.173 71 Y HN 0.643 nan 8.280 nan 0.000 0.486 72 P HA -0.037 nan 4.420 nan 0.000 0.272 72 P C 0.569 177.940 177.300 0.118 0.000 1.230 72 P CA -0.135 63.035 63.100 0.116 0.000 0.788 72 P CB 1.061 32.807 31.700 0.076 0.000 0.949 73 E N 1.504 121.757 120.200 0.087 0.000 2.204 73 E HA -0.192 4.160 4.350 0.003 0.000 0.195 73 E C 1.072 177.697 176.600 0.042 0.000 0.990 73 E CA 1.073 57.514 56.400 0.067 0.000 0.821 73 E CB -0.089 29.641 29.700 0.051 0.000 0.750 73 E HN 0.469 nan 8.360 nan 0.000 0.477 74 N N 0.598 119.319 118.700 0.035 0.000 2.398 74 N HA -0.018 4.724 4.740 0.003 0.000 0.188 74 N C 0.332 175.834 175.510 -0.013 0.000 1.122 74 N CA 0.116 53.173 53.050 0.011 0.000 0.866 74 N CB 0.102 38.597 38.487 0.012 0.000 0.970 74 N HN 0.119 nan 8.380 nan 0.000 0.462 75 I N 0.973 121.544 120.570 0.001 0.000 2.465 75 I HA 0.231 4.403 4.170 0.003 0.000 0.291 75 I C -0.192 175.901 176.117 -0.041 0.000 1.014 75 I CA -1.247 60.022 61.300 -0.051 0.000 1.093 75 I CB 2.615 40.562 38.000 -0.089 0.000 1.267 75 I HN -0.303 nan 8.210 nan 0.000 0.431 76 V N 4.469 124.310 119.914 -0.120 0.000 2.599 76 V HA -0.069 4.053 4.120 0.003 0.000 0.300 76 V C 0.274 176.175 176.094 -0.323 0.000 1.034 76 V CA 0.494 62.698 62.300 -0.160 0.000 1.115 76 V CB 0.559 32.305 31.823 -0.128 0.000 0.934 76 V HN 0.671 nan 8.190 nan 0.000 0.485 77 D N 3.826 123.978 120.400 -0.414 0.000 2.499 77 D HA 0.102 4.744 4.640 0.003 0.000 0.225 77 D C 0.563 176.525 176.300 -0.562 0.000 1.124 77 D CA -0.429 53.096 54.000 -0.792 0.000 0.938 77 D CB 0.405 40.836 40.800 -0.615 0.000 1.014 77 D HN 0.559 nan 8.370 nan 0.000 0.517 78 Y N 3.271 123.082 120.300 -0.814 0.000 2.207 78 Y HA -0.231 4.321 4.550 0.003 0.000 0.287 78 Y C 1.118 176.490 175.900 -0.881 0.000 1.156 78 Y CA 1.751 59.338 58.100 -0.854 0.000 1.182 78 Y CB -0.131 37.643 38.460 -1.143 0.000 0.979 78 Y HN 0.346 nan 8.280 nan 0.000 0.521 79 F N -0.220 119.460 119.950 -0.450 0.000 2.118 79 F HA -0.079 4.450 4.527 0.003 0.000 0.293 79 F C 2.319 177.971 175.800 -0.247 0.000 1.102 79 F CA 1.348 59.035 58.000 -0.522 0.000 1.247 79 F CB -0.552 38.170 39.000 -0.462 0.000 1.017 79 F HN -0.260 nan 8.300 nan 0.000 0.475 80 K N -0.002 120.373 120.400 -0.042 0.000 2.097 80 K HA -0.169 4.153 4.320 0.003 0.000 0.206 80 K C 1.911 178.534 176.600 0.038 0.000 1.049 80 K CA 1.061 57.369 56.287 0.035 0.000 0.933 80 K CB -0.254 32.194 32.500 -0.087 0.000 0.717 80 K HN 0.235 nan 8.250 nan 0.000 0.442 81 Q N 0.152 119.866 119.800 -0.144 0.000 2.436 81 Q HA 0.006 4.348 4.340 0.003 0.000 0.209 81 Q C 1.598 177.451 176.000 -0.245 0.000 0.965 81 Q CA 0.797 56.496 55.803 -0.175 0.000 0.910 81 Q CB 0.273 28.867 28.738 -0.240 0.000 0.980 81 Q HN 0.159 nan 8.270 nan 0.000 0.491 82 S N -0.003 115.483 115.700 -0.358 0.000 2.562 82 S HA 0.088 4.560 4.470 0.003 0.000 0.221 82 S C 0.179 174.470 174.600 -0.514 0.000 0.975 82 S CA 0.089 57.979 58.200 -0.516 0.000 0.918 82 S CB 0.018 62.809 63.200 -0.681 0.000 0.772 82 S HN 0.169 nan 8.310 nan 0.000 0.531 83 F N 1.655 121.602 119.950 -0.005 0.000 2.432 83 F HA 0.360 4.888 4.527 0.003 0.000 0.329 83 F C -1.515 174.300 175.800 0.024 0.000 1.076 83 F CA -2.351 55.685 58.000 0.059 0.000 1.018 83 F CB 0.897 39.978 39.000 0.134 0.000 1.201 83 F HN -0.155 nan 8.300 nan 0.000 0.489 84 P HA -0.044 nan 4.420 nan 0.000 0.231 84 P C 0.591 178.030 177.300 0.233 0.000 1.168 84 P CA 1.031 64.304 63.100 0.288 0.000 0.779 84 P CB 0.265 32.060 31.700 0.158 0.000 0.844 85 E N 0.265 120.499 120.200 0.056 0.000 2.110 85 E HA 0.137 4.489 4.350 0.003 0.000 0.193 85 E C 1.411 177.973 176.600 -0.062 0.000 0.988 85 E CA 1.322 57.720 56.400 -0.004 0.000 0.804 85 E CB -0.760 28.910 29.700 -0.050 0.000 0.745 85 E HN 0.314 nan 8.360 nan 0.000 0.458 86 G N -0.675 107.919 108.800 -0.345 0.000 2.582 86 G HA2 -0.058 3.903 3.960 0.003 0.000 0.222 86 G HA3 -0.058 3.903 3.960 0.003 0.000 0.222 86 G C -1.019 173.718 174.900 -0.272 0.000 1.311 86 G CA -0.472 44.285 45.100 -0.572 0.000 0.915 86 G HN 0.368 nan 8.290 nan 0.000 0.528 87 Y N -1.859 118.279 120.300 -0.270 0.000 2.689 87 Y HA 0.850 5.402 4.550 0.003 0.000 0.333 87 Y C -0.109 175.809 175.900 0.030 0.000 1.208 87 Y CA -0.482 57.564 58.100 -0.090 0.000 1.055 87 Y CB 0.983 39.421 38.460 -0.037 0.000 1.304 87 Y HN 1.881 nan 8.280 nan 0.000 0.455 88 S N 1.372 117.109 115.700 0.061 0.000 2.599 88 S HA 0.845 5.316 4.470 0.003 0.000 0.294 88 S C -1.431 173.284 174.600 0.192 0.000 1.094 88 S CA -0.636 57.505 58.200 -0.097 0.000 0.931 88 S CB 2.113 65.255 63.200 -0.097 0.000 1.093 88 S HN 1.429 nan 8.310 nan 0.000 0.488 89 W N 0.738 122.027 121.300 -0.019 0.000 3.031 89 W HA 0.771 5.432 4.660 0.003 0.000 0.337 89 W C -1.451 174.987 176.519 -0.135 0.000 1.187 89 W CA -0.832 56.480 57.345 -0.055 0.000 1.166 89 W CB 1.043 30.453 29.460 -0.083 0.000 1.437 89 W HN 0.970 nan 8.180 nan 0.000 0.551 90 E N 2.041 122.404 120.200 0.271 0.000 2.293 90 E HA 0.734 5.086 4.350 0.003 0.000 0.270 90 E C -1.592 175.104 176.600 0.160 0.000 0.879 90 E CA -1.166 55.325 56.400 0.151 0.000 0.756 90 E CB 3.450 33.148 29.700 -0.002 0.000 1.208 90 E HN 0.544 nan 8.360 nan 0.000 0.428 91 R N 1.380 121.954 120.500 0.123 0.000 2.584 91 R HA 0.323 4.665 4.340 0.003 0.000 0.276 91 R C -1.497 174.722 176.300 -0.135 0.000 1.046 91 R CA -0.445 55.625 56.100 -0.049 0.000 0.906 91 R CB 2.145 32.381 30.300 -0.107 0.000 1.215 91 R HN 0.808 nan 8.270 nan 0.000 0.449 92 S N 3.893 119.485 115.700 -0.180 0.000 2.475 92 S HA 0.584 5.055 4.470 0.003 0.000 0.298 92 S C -0.198 174.221 174.600 -0.302 0.000 1.119 92 S CA -0.865 57.213 58.200 -0.204 0.000 1.085 92 S CB 1.504 64.620 63.200 -0.140 0.000 1.028 92 S HN 0.570 nan 8.310 nan 0.000 0.489 93 M N 3.542 122.944 119.600 -0.330 0.000 2.022 93 M HA 0.353 4.835 4.480 0.003 0.000 0.298 93 M C -0.640 175.508 176.300 -0.254 0.000 0.909 93 M CA -0.397 54.638 55.300 -0.443 0.000 0.914 93 M CB 1.449 33.675 32.600 -0.624 0.000 1.486 93 M HN 0.679 nan 8.290 nan 0.000 0.415 94 N N 3.109 121.678 118.700 -0.218 0.000 2.527 94 N HA 0.265 5.007 4.740 0.003 0.000 0.236 94 N C -1.730 173.699 175.510 -0.134 0.000 0.999 94 N CA -0.131 52.851 53.050 -0.113 0.000 0.935 94 N CB 0.546 38.987 38.487 -0.077 0.000 1.132 94 N HN 0.393 nan 8.380 nan 0.000 0.511 95 Y N 0.926 121.209 120.300 -0.029 0.000 2.301 95 Y HA 0.068 4.620 4.550 0.004 0.000 0.328 95 Y C 1.931 177.794 175.900 -0.061 0.000 1.242 95 Y CA -0.331 57.727 58.100 -0.069 0.000 1.323 95 Y CB 0.986 39.461 38.460 0.025 0.000 1.266 95 Y HN 0.544 nan 8.280 nan 0.000 0.527 96 E N -0.205 120.017 120.200 0.036 0.000 2.265 96 E HA -0.225 4.127 4.350 0.003 0.000 0.196 96 E C 0.388 177.081 176.600 0.155 0.000 0.996 96 E CA 1.595 58.044 56.400 0.080 0.000 0.832 96 E CB -0.185 29.560 29.700 0.075 0.000 0.756 96 E HN 0.757 nan 8.360 nan 0.000 0.491 97 D N -0.479 120.081 120.400 0.267 0.000 2.325 97 D HA 0.114 4.756 4.640 0.003 0.000 0.225 97 D C 1.285 177.658 176.300 0.121 0.000 1.096 97 D CA 0.417 54.549 54.000 0.220 0.000 0.844 97 D CB 0.518 41.492 40.800 0.290 0.000 0.925 97 D HN 0.362 nan 8.370 nan 0.000 0.513 98 G N -0.591 108.258 108.800 0.081 0.000 2.213 98 G HA2 -0.174 3.788 3.960 0.003 0.000 0.236 98 G HA3 -0.174 3.788 3.960 0.003 0.000 0.236 98 G C 0.711 175.536 174.900 -0.125 0.000 0.991 98 G CA -0.122 44.972 45.100 -0.009 0.000 0.629 98 G HN 0.768 nan 8.290 nan 0.000 0.517 99 G N 0.211 108.880 108.800 -0.219 0.000 2.340 99 G HA2 0.480 4.442 3.960 0.003 0.000 0.245 99 G HA3 0.480 4.442 3.960 0.003 0.000 0.245 99 G C -0.083 174.572 174.900 -0.408 0.000 1.294 99 G CA 0.247 44.848 45.100 -0.831 0.000 0.896 99 G HN 0.819 nan 8.290 nan 0.000 0.522 100 I N 1.196 121.511 120.570 -0.425 0.000 2.499 100 I HA 0.251 4.422 4.170 0.003 0.000 0.288 100 I C -0.531 175.497 176.117 -0.147 0.000 1.048 100 I CA -0.698 60.512 61.300 -0.151 0.000 1.062 100 I CB 2.346 40.266 38.000 -0.133 0.000 1.238 100 I HN 0.300 nan 8.210 nan 0.000 0.426 101 C N 4.486 123.753 119.300 -0.054 0.000 2.319 101 C HA 0.473 4.935 4.460 0.003 0.000 0.323 101 C C -0.022 174.765 174.990 -0.338 0.000 1.277 101 C CA -0.749 58.126 59.018 -0.239 0.000 1.517 101 C CB 0.479 28.109 27.740 -0.184 0.000 2.206 101 C HN 0.607 nan 8.230 nan 0.000 0.486 102 N N 1.873 120.344 118.700 -0.382 0.000 2.430 102 N HA 0.756 5.498 4.740 0.003 0.000 0.292 102 N C -0.428 174.859 175.510 -0.371 0.000 1.051 102 N CA 0.080 52.949 53.050 -0.302 0.000 0.917 102 N CB 1.753 40.117 38.487 -0.206 0.000 1.164 102 N HN 0.884 nan 8.380 nan 0.000 0.484 103 A N 0.611 123.306 122.820 -0.209 0.000 2.498 103 A HA 0.817 5.139 4.320 0.003 0.000 0.298 103 A C -0.401 177.119 177.584 -0.106 0.000 1.075 103 A CA -0.629 51.340 52.037 -0.113 0.000 0.714 103 A CB 1.156 20.202 19.000 0.077 0.000 1.299 103 A HN 0.607 nan 8.150 nan 0.000 0.407 104 T N -0.741 113.628 114.554 -0.308 0.000 2.906 104 T HA 0.731 5.083 4.350 0.003 0.000 0.295 104 T C -1.079 173.094 174.700 -0.877 0.000 1.061 104 T CA -0.812 60.963 62.100 -0.542 0.000 1.000 104 T CB 1.824 70.505 68.868 -0.311 0.000 1.103 104 T HN 0.738 nan 8.240 nan 0.000 0.486 105 N N 0.678 118.634 118.700 -1.240 0.000 2.397 105 N HA 0.380 5.122 4.740 0.003 0.000 0.291 105 N C -2.344 172.733 175.510 -0.722 0.000 1.065 105 N CA -0.457 51.967 53.050 -1.043 0.000 0.884 105 N CB 2.378 39.986 38.487 -1.465 0.000 1.551 105 N HN 0.851 nan 8.380 nan 0.000 0.487 106 D N 2.911 123.077 120.400 -0.391 0.000 2.392 106 D HA 0.440 5.082 4.640 0.003 0.000 0.228 106 D C -0.502 175.706 176.300 -0.153 0.000 1.074 106 D CA -0.241 53.608 54.000 -0.252 0.000 0.838 106 D CB 0.603 41.318 40.800 -0.141 0.000 1.067 106 D HN 0.451 nan 8.370 nan 0.000 0.511 107 I N 3.660 124.111 120.570 -0.199 0.000 2.339 107 I HA 0.322 4.494 4.170 0.003 0.000 0.290 107 I C 0.539 176.763 176.117 0.179 0.000 0.994 107 I CA -0.503 60.802 61.300 0.008 0.000 1.191 107 I CB 1.583 39.482 38.000 -0.169 0.000 1.343 107 I HN 0.351 nan 8.210 nan 0.000 0.458 108 T N 3.687 118.425 114.554 0.306 0.000 2.910 108 T HA 0.781 5.133 4.350 0.003 0.000 0.287 108 T C -0.816 174.149 174.700 0.442 0.000 1.050 108 T CA -0.877 61.423 62.100 0.333 0.000 1.011 108 T CB 2.239 71.216 68.868 0.182 0.000 1.195 108 T HN 0.328 nan 8.240 nan 0.000 0.540 109 L N 0.803 122.240 121.223 0.357 0.000 2.410 109 L HA 0.807 5.149 4.340 0.003 0.000 0.270 109 L C -1.904 175.011 176.870 0.074 0.000 0.983 109 L CA -0.287 54.656 54.840 0.173 0.000 0.822 109 L CB 1.984 44.136 42.059 0.154 0.000 1.285 109 L HN 0.833 nan 8.230 nan 0.000 0.409 110 D N 3.660 124.057 120.400 -0.004 0.000 2.575 110 D HA 0.647 5.289 4.640 0.003 0.000 0.250 110 D C 0.502 176.773 176.300 -0.049 0.000 1.279 110 D CA 1.026 55.023 54.000 -0.007 0.000 0.925 110 D CB 1.659 42.467 40.800 0.013 0.000 1.261 110 D HN 0.980 nan 8.370 nan 0.000 0.567 111 G N 4.328 113.101 108.800 -0.046 0.000 2.565 111 G HA2 -0.295 3.666 3.960 0.003 0.000 0.295 111 G HA3 -0.295 3.666 3.960 0.003 0.000 0.295 111 G C 0.336 175.169 174.900 -0.112 0.000 1.165 111 G CA 0.592 45.656 45.100 -0.059 0.000 0.977 111 G HN 0.659 nan 8.290 nan 0.000 0.546 112 D N 0.300 120.628 120.400 -0.120 0.000 2.643 112 D HA 0.413 5.055 4.640 0.003 0.000 0.244 112 D C 0.246 176.409 176.300 -0.228 0.000 1.257 112 D CA 0.049 53.944 54.000 -0.175 0.000 0.831 112 D CB -0.600 40.144 40.800 -0.094 0.000 1.043 112 D HN 0.589 nan 8.370 nan 0.000 0.488 113 C N 0.859 120.017 119.300 -0.237 0.000 2.345 113 C HA 0.466 4.928 4.460 0.003 0.000 0.323 113 C C -0.371 174.459 174.990 -0.266 0.000 1.276 113 C CA -1.105 57.793 59.018 -0.200 0.000 1.543 113 C CB -0.497 27.191 27.740 -0.086 0.000 2.211 113 C HN 0.243 nan 8.230 nan 0.000 0.493 114 Y N 2.355 122.668 120.300 0.021 0.000 2.319 114 Y HA 0.514 5.066 4.550 0.003 0.000 0.328 114 Y C 0.612 176.527 175.900 0.025 0.000 1.133 114 Y CA -0.128 58.024 58.100 0.086 0.000 1.265 114 Y CB 0.441 39.052 38.460 0.251 0.000 1.218 114 Y HN 0.481 nan 8.280 nan 0.000 0.508 115 I N 4.319 125.054 120.570 0.274 0.000 2.389 115 I HA 0.223 4.395 4.170 0.003 0.000 0.288 115 I C -1.214 175.115 176.117 0.352 0.000 0.999 115 I CA -0.976 60.422 61.300 0.162 0.000 1.129 115 I CB 0.895 38.965 38.000 0.116 0.000 1.288 115 I HN 0.419 nan 8.210 nan 0.000 0.444 116 Y N 4.263 124.635 120.300 0.120 0.000 2.331 116 Y HA 0.381 4.932 4.550 0.003 0.000 0.338 116 Y C 0.264 176.184 175.900 0.034 0.000 0.992 116 Y CA -1.662 56.482 58.100 0.072 0.000 1.121 116 Y CB 1.048 39.577 38.460 0.115 0.000 1.184 116 Y HN 0.498 nan 8.280 nan 0.000 0.469 117 E N 4.585 124.861 120.200 0.128 0.000 2.073 117 E HA 0.498 4.849 4.350 0.003 0.000 0.269 117 E C -1.408 175.172 176.600 -0.034 0.000 0.917 117 E CA -0.279 56.147 56.400 0.044 0.000 0.757 117 E CB 0.540 30.243 29.700 0.005 0.000 1.111 117 E HN 0.668 nan 8.360 nan 0.000 0.410 118 I N 3.758 124.331 120.570 0.005 0.000 2.441 118 I HA 0.416 4.588 4.170 0.003 0.000 0.295 118 I C -0.149 175.939 176.117 -0.049 0.000 0.994 118 I CA -0.916 60.349 61.300 -0.057 0.000 1.144 118 I CB 1.791 39.817 38.000 0.043 0.000 1.314 118 I HN 0.372 nan 8.210 nan 0.000 0.445 119 R N 5.535 125.978 120.500 -0.094 0.000 2.637 119 R HA 0.622 4.964 4.340 0.003 0.000 0.291 119 R C -1.965 174.339 176.300 0.008 0.000 0.963 119 R CA -0.471 55.594 56.100 -0.059 0.000 0.901 119 R CB 1.288 31.532 30.300 -0.094 0.000 1.160 119 R HN 0.498 nan 8.270 nan 0.000 0.457 120 F N 3.218 123.091 119.950 -0.128 0.000 2.573 120 F HA 0.475 5.004 4.527 0.003 0.000 0.316 120 F C -1.513 174.260 175.800 -0.046 0.000 1.148 120 F CA -0.509 57.451 58.000 -0.066 0.000 0.940 120 F CB 1.985 40.982 39.000 -0.005 0.000 1.214 120 F HN 0.508 nan 8.300 nan 0.000 0.448 121 D N 4.636 124.826 120.400 -0.350 0.000 2.602 121 D HA 0.343 4.985 4.640 0.003 0.000 0.245 121 D C -0.671 175.477 176.300 -0.253 0.000 1.325 121 D CA -0.356 53.551 54.000 -0.155 0.000 0.952 121 D CB 2.094 42.825 40.800 -0.115 0.000 1.317 121 D HN 0.764 nan 8.370 nan 0.000 0.577 122 G N 0.487 109.259 108.800 -0.047 0.000 2.416 122 G HA2 0.648 4.610 3.960 0.003 0.000 0.329 122 G HA3 0.648 4.610 3.960 0.003 0.000 0.329 122 G C -0.153 174.782 174.900 0.058 0.000 1.173 122 G CA -0.598 44.529 45.100 0.045 0.000 0.929 122 G HN 0.315 nan 8.290 nan 0.000 0.475 123 V N -0.429 119.432 119.914 -0.088 0.000 3.130 123 V HA 0.695 4.817 4.120 0.003 0.000 0.310 123 V C 0.200 176.148 176.094 -0.245 0.000 1.158 123 V CA -1.195 61.050 62.300 -0.093 0.000 1.029 123 V CB 1.858 33.632 31.823 -0.083 0.000 1.057 123 V HN 0.743 nan 8.190 nan 0.000 0.436 124 N N -0.383 118.243 118.700 -0.122 0.000 2.741 124 N HA -0.183 4.558 4.740 0.003 0.000 0.250 124 N C -0.738 174.664 175.510 -0.180 0.000 1.115 124 N CA 1.099 54.073 53.050 -0.128 0.000 0.724 124 N CB -1.504 36.899 38.487 -0.140 0.000 1.090 124 N HN 0.749 nan 8.380 nan 0.000 0.558 125 F N 1.772 121.727 119.950 0.008 0.000 2.472 125 F HA 0.251 4.779 4.527 0.002 0.000 0.364 125 F C -1.271 174.533 175.800 0.007 0.000 1.090 125 F CA -1.764 56.236 58.000 -0.000 0.000 1.188 125 F CB 0.322 39.302 39.000 -0.034 0.000 1.105 125 F HN -0.085 nan 8.300 nan 0.000 0.536 126 P HA 0.040 nan 4.420 nan 0.000 0.268 126 P C 0.199 177.553 177.300 0.091 0.000 1.204 126 P CA 0.022 63.185 63.100 0.105 0.000 0.768 126 P CB 0.999 32.745 31.700 0.077 0.000 0.842 127 A N 4.099 126.959 122.820 0.067 0.000 1.948 127 A HA -0.208 4.114 4.320 0.003 0.000 0.220 127 A C 1.505 179.098 177.584 0.016 0.000 1.177 127 A CA 1.552 53.616 52.037 0.045 0.000 0.636 127 A CB -0.840 18.184 19.000 0.040 0.000 0.815 127 A HN 0.584 nan 8.150 nan 0.000 0.449 128 N N 0.018 118.725 118.700 0.011 0.000 2.268 128 N HA 0.118 4.860 4.740 0.003 0.000 0.204 128 N C 0.708 176.199 175.510 -0.031 0.000 1.124 128 N CA 0.671 53.715 53.050 -0.011 0.000 0.838 128 N CB 0.309 38.793 38.487 -0.006 0.000 0.994 128 N HN 0.420 nan 8.380 nan 0.000 0.489 129 G N 1.585 110.367 108.800 -0.030 0.000 2.580 129 G HA2 0.210 4.171 3.960 0.003 0.000 0.278 129 G HA3 0.210 4.171 3.960 0.003 0.000 0.278 129 G C -1.388 173.407 174.900 -0.176 0.000 1.212 129 G CA -0.902 44.148 45.100 -0.083 0.000 0.939 129 G HN -0.073 nan 8.290 nan 0.000 0.513 130 P HA -0.058 nan 4.420 nan 0.000 0.223 130 P C 1.829 178.927 177.300 -0.335 0.000 1.151 130 P CA 0.393 63.274 63.100 -0.365 0.000 0.787 130 P CB 0.186 31.552 31.700 -0.556 0.000 0.788 131 V N -0.070 119.626 119.914 -0.363 0.000 2.283 131 V HA -0.171 3.951 4.120 0.003 0.000 0.243 131 V C 2.561 178.499 176.094 -0.260 0.000 1.039 131 V CA 1.679 63.753 62.300 -0.377 0.000 1.016 131 V CB -1.057 30.333 31.823 -0.721 0.000 0.650 131 V HN 0.022 nan 8.190 nan 0.000 0.449 132 M N -0.550 118.941 119.600 -0.180 0.000 2.319 132 M HA -0.026 4.456 4.480 0.003 0.000 0.265 132 M C 1.920 178.168 176.300 -0.087 0.000 1.068 132 M CA 1.208 56.456 55.300 -0.087 0.000 1.118 132 M CB -0.972 31.620 32.600 -0.014 0.000 1.395 132 M HN 0.336 nan 8.290 nan 0.000 0.435 133 Q N 0.713 120.448 119.800 -0.108 0.000 2.403 133 Q HA 0.089 4.431 4.340 0.003 0.000 0.203 133 Q C -0.033 175.898 176.000 -0.114 0.000 0.932 133 Q CA 0.078 55.823 55.803 -0.096 0.000 0.945 133 Q CB 0.146 28.831 28.738 -0.088 0.000 1.045 133 Q HN 0.477 nan 8.270 nan 0.000 0.511 134 K N 0.635 120.946 120.400 -0.150 0.000 3.244 134 K HA -0.201 4.121 4.320 0.003 0.000 0.270 134 K C 0.180 176.694 176.600 -0.142 0.000 1.016 134 K CA 0.324 56.509 56.287 -0.169 0.000 0.754 134 K CB -1.003 31.395 32.500 -0.171 0.000 1.326 134 K HN 0.186 nan 8.250 nan 0.000 0.465 135 R N 0.433 120.841 120.500 -0.155 0.000 2.507 135 R HA 0.016 4.358 4.340 0.003 0.000 0.298 135 R C 0.607 176.824 176.300 -0.139 0.000 0.999 135 R CA 0.420 56.441 56.100 -0.131 0.000 1.082 135 R CB 0.571 30.791 30.300 -0.134 0.000 1.246 135 R HN 0.424 nan 8.270 nan 0.000 0.553 136 T N -2.536 111.924 114.554 -0.157 0.000 2.922 136 T HA 0.311 4.662 4.350 0.003 0.000 0.285 136 T C 1.260 175.893 174.700 -0.112 0.000 1.005 136 T CA -0.725 61.284 62.100 -0.152 0.000 1.061 136 T CB 1.928 70.683 68.868 -0.189 0.000 1.007 136 T HN -0.065 nan 8.240 nan 0.000 0.502 137 V N -0.882 118.973 119.914 -0.098 0.000 2.948 137 V HA 0.509 4.631 4.120 0.003 0.000 0.234 137 V C 0.236 176.320 176.094 -0.015 0.000 1.205 137 V CA 0.495 62.771 62.300 -0.039 0.000 1.234 137 V CB -0.863 30.942 31.823 -0.029 0.000 1.020 137 V HN 1.235 nan 8.190 nan 0.000 0.491 138 K N -1.318 119.055 120.400 -0.046 0.000 2.625 138 K HA 0.322 4.644 4.320 0.003 0.000 0.284 138 K C -2.163 174.426 176.600 -0.019 0.000 0.984 138 K CA -0.773 55.523 56.287 0.015 0.000 0.865 138 K CB 0.728 33.292 32.500 0.106 0.000 1.468 138 K HN 0.174 nan 8.250 nan 0.000 0.407 139 W N 2.379 123.768 121.300 0.148 0.000 2.304 139 W HA 0.184 4.846 4.660 0.003 0.000 0.313 139 W C 0.309 176.876 176.519 0.080 0.000 1.323 139 W CA -0.162 57.259 57.345 0.126 0.000 1.223 139 W CB 0.790 30.322 29.460 0.121 0.000 1.237 139 W HN 0.308 nan 8.180 nan 0.000 0.535 140 E N 4.275 124.659 120.200 0.308 0.000 2.392 140 E HA 0.064 4.416 4.350 0.003 0.000 0.264 140 E C -1.999 174.612 176.600 0.019 0.000 1.024 140 E CA -1.683 54.801 56.400 0.140 0.000 0.903 140 E CB -0.046 29.700 29.700 0.076 0.000 0.963 140 E HN 0.014 nan 8.360 nan 0.000 0.432 141 P HA -0.032 nan 4.420 nan 0.000 0.267 141 P C -0.530 176.542 177.300 -0.381 0.000 1.200 141 P CA 0.365 63.189 63.100 -0.459 0.000 0.772 141 P CB 0.674 31.810 31.700 -0.940 0.000 0.855 142 S N 0.342 115.698 115.700 -0.573 0.000 2.752 142 S HA 0.719 5.191 4.470 0.003 0.000 0.284 142 S C -1.117 173.086 174.600 -0.662 0.000 1.189 142 S CA -0.694 57.214 58.200 -0.487 0.000 0.835 142 S CB 1.150 64.175 63.200 -0.291 0.000 1.192 142 S HN 0.242 nan 8.310 nan 0.000 0.506 143 T N 1.240 115.620 114.554 -0.290 0.000 2.906 143 T HA 0.453 4.805 4.350 0.003 0.000 0.302 143 T C -0.924 173.835 174.700 0.098 0.000 1.002 143 T CA -0.452 61.607 62.100 -0.069 0.000 0.988 143 T CB 1.288 70.178 68.868 0.036 0.000 0.972 143 T HN 0.672 nan 8.240 nan 0.000 0.447 144 E N 2.811 123.135 120.200 0.206 0.000 2.360 144 E HA 0.175 4.527 4.350 0.003 0.000 0.269 144 E C -0.562 176.118 176.600 0.135 0.000 1.022 144 E CA -0.422 56.075 56.400 0.161 0.000 0.887 144 E CB 0.580 30.355 29.700 0.125 0.000 0.990 144 E HN 0.390 nan 8.360 nan 0.000 0.426 145 K N 4.249 124.720 120.400 0.118 0.000 2.263 145 K HA 0.319 4.641 4.320 0.003 0.000 0.272 145 K C -0.977 175.626 176.600 0.005 0.000 1.033 145 K CA -0.515 55.803 56.287 0.052 0.000 0.884 145 K CB 0.921 33.511 32.500 0.151 0.000 1.107 145 K HN 0.294 nan 8.250 nan 0.000 0.460 146 L N 4.322 125.385 121.223 -0.267 0.000 2.317 146 L HA 0.534 4.875 4.340 0.003 0.000 0.281 146 L C -0.760 176.024 176.870 -0.143 0.000 1.024 146 L CA -0.631 54.036 54.840 -0.289 0.000 0.810 146 L CB 0.572 42.268 42.059 -0.604 0.000 1.240 146 L HN 0.572 nan 8.230 nan 0.000 0.427 147 Y N 0.394 120.593 120.300 -0.169 0.000 2.641 147 Y HA 0.749 5.301 4.550 0.003 0.000 0.333 147 Y C -1.423 174.430 175.900 -0.077 0.000 1.174 147 Y CA -1.560 56.487 58.100 -0.089 0.000 1.057 147 Y CB 0.841 39.260 38.460 -0.068 0.000 1.322 147 Y HN 0.131 nan 8.280 nan 0.000 0.457 148 V N 3.023 122.947 119.914 0.016 0.000 2.439 148 V HA 0.615 4.736 4.120 0.003 0.000 0.282 148 V C -0.343 175.782 176.094 0.052 0.000 1.039 148 V CA -0.568 61.691 62.300 -0.067 0.000 0.913 148 V CB 1.321 33.113 31.823 -0.052 0.000 0.983 148 V HN 0.794 nan 8.190 nan 0.000 0.460 149 R N 3.151 123.642 120.500 -0.016 0.000 2.513 149 R HA 0.366 4.708 4.340 0.003 0.000 0.301 149 R C -0.664 175.640 176.300 0.007 0.000 0.968 149 R CA -0.484 55.650 56.100 0.056 0.000 0.872 149 R CB 0.994 31.366 30.300 0.121 0.000 1.177 149 R HN 0.788 nan 8.270 nan 0.000 0.444 150 D N 3.807 124.216 120.400 0.016 0.000 2.704 150 D HA -0.200 4.442 4.640 0.003 0.000 0.232 150 D C 0.673 176.969 176.300 -0.008 0.000 1.183 150 D CA 2.039 56.041 54.000 0.004 0.000 0.647 150 D CB -0.905 39.898 40.800 0.004 0.000 1.013 150 D HN 1.070 nan 8.370 nan 0.000 0.415 151 G N -2.111 106.681 108.800 -0.013 0.000 2.162 151 G HA2 -0.276 3.686 3.960 0.003 0.000 0.260 151 G HA3 -0.276 3.686 3.960 0.003 0.000 0.260 151 G C 0.284 175.160 174.900 -0.039 0.000 0.976 151 G CA 0.369 45.457 45.100 -0.020 0.000 0.655 151 G HN 0.682 nan 8.290 nan 0.000 0.533 152 V N 0.650 120.525 119.914 -0.065 0.000 2.588 152 V HA 0.655 4.777 4.120 0.003 0.000 0.304 152 V C 0.348 176.333 176.094 -0.182 0.000 1.042 152 V CA -1.130 61.114 62.300 -0.092 0.000 0.877 152 V CB 1.838 33.629 31.823 -0.054 0.000 0.996 152 V HN 0.366 nan 8.190 nan 0.000 0.425 153 L N 6.134 127.188 121.223 -0.282 0.000 2.462 153 L HA 0.335 4.677 4.340 0.003 0.000 0.272 153 L C 0.105 176.860 176.870 -0.192 0.000 1.166 153 L CA 0.863 55.489 54.840 -0.356 0.000 0.880 153 L CB -0.092 41.559 42.059 -0.680 0.000 1.142 153 L HN 0.570 nan 8.230 nan 0.000 0.473 154 K N 3.966 124.136 120.400 -0.384 0.000 2.267 154 K HA 0.793 5.115 4.320 0.003 0.000 0.246 154 K C -0.374 176.038 176.600 -0.314 0.000 0.954 154 K CA -0.635 55.389 56.287 -0.438 0.000 0.824 154 K CB 1.944 33.905 32.500 -0.898 0.000 1.167 154 K HN 0.706 nan 8.250 nan 0.000 0.431 155 G N 1.396 110.147 108.800 -0.081 0.000 2.666 155 G HA2 0.492 4.454 3.960 0.003 0.000 0.303 155 G HA3 0.492 4.454 3.960 0.003 0.000 0.303 155 G C -1.359 173.581 174.900 0.068 0.000 1.412 155 G CA -0.408 44.733 45.100 0.067 0.000 0.979 155 G HN 0.336 nan 8.290 nan 0.000 0.507 156 D N 0.151 120.643 120.400 0.153 0.000 2.481 156 D HA 0.660 5.302 4.640 0.003 0.000 0.244 156 D C -0.842 175.512 176.300 0.091 0.000 1.057 156 D CA -0.349 53.733 54.000 0.137 0.000 0.848 156 D CB 2.738 43.650 40.800 0.187 0.000 1.388 156 D HN 0.392 nan 8.370 nan 0.000 0.475 157 V N 1.586 121.529 119.914 0.048 0.000 2.924 157 V HA 0.339 4.460 4.120 0.003 0.000 0.300 157 V C -1.603 174.449 176.094 -0.070 0.000 1.227 157 V CA -0.782 61.505 62.300 -0.022 0.000 0.954 157 V CB 2.032 33.814 31.823 -0.069 0.000 1.055 157 V HN 0.522 nan 8.190 nan 0.000 0.429 158 N N 7.396 126.057 118.700 -0.063 0.000 2.415 158 N HA 0.487 5.229 4.740 0.003 0.000 0.246 158 N C -0.305 175.141 175.510 -0.108 0.000 1.078 158 N CA -0.359 52.652 53.050 -0.064 0.000 0.942 158 N CB 0.727 39.192 38.487 -0.037 0.000 1.140 158 N HN 0.550 nan 8.380 nan 0.000 0.501 159 M N 1.591 121.100 119.600 -0.152 0.000 2.471 159 M HA 0.613 5.095 4.480 0.003 0.000 0.309 159 M C -0.180 176.196 176.300 0.127 0.000 1.186 159 M CA -0.762 54.464 55.300 -0.124 0.000 1.008 159 M CB 1.518 33.806 32.600 -0.519 0.000 1.551 159 M HN 0.434 nan 8.290 nan 0.000 0.477 160 A N 2.324 125.306 122.820 0.269 0.000 2.402 160 A HA 0.663 4.985 4.320 0.003 0.000 0.291 160 A C -1.573 176.213 177.584 0.335 0.000 1.051 160 A CA -0.605 51.584 52.037 0.253 0.000 0.716 160 A CB 1.210 20.256 19.000 0.077 0.000 1.223 160 A HN 0.630 nan 8.150 nan 0.000 0.425 161 L N 2.950 124.265 121.223 0.153 0.000 2.264 161 L HA 0.527 4.869 4.340 0.003 0.000 0.289 161 L C 0.933 177.852 176.870 0.082 0.000 1.044 161 L CA 0.195 54.965 54.840 -0.117 0.000 0.807 161 L CB 1.154 42.989 42.059 -0.374 0.000 1.192 161 L HN 0.824 nan 8.230 nan 0.000 0.425 162 S N 5.538 121.262 115.700 0.040 0.000 2.576 162 S HA 0.555 5.026 4.470 0.003 0.000 0.276 162 S C -0.064 174.456 174.600 -0.134 0.000 1.339 162 S CA -0.584 57.526 58.200 -0.150 0.000 1.039 162 S CB 0.532 63.651 63.200 -0.135 0.000 0.902 162 S HN 0.549 nan 8.310 nan 0.000 0.516 163 L N 1.085 122.208 121.223 -0.167 0.000 2.304 163 L HA 0.495 4.837 4.340 0.003 0.000 0.268 163 L C 0.489 177.296 176.870 -0.106 0.000 1.010 163 L CA -1.114 53.653 54.840 -0.122 0.000 0.813 163 L CB 1.078 43.073 42.059 -0.107 0.000 1.315 163 L HN 0.723 nan 8.230 nan 0.000 0.445 164 E N 0.703 120.852 120.200 -0.085 0.000 2.480 164 E HA 0.147 4.499 4.350 0.003 0.000 0.258 164 E C 0.677 177.240 176.600 -0.061 0.000 0.984 164 E CA 0.948 57.310 56.400 -0.062 0.000 0.930 164 E CB 0.355 30.023 29.700 -0.053 0.000 0.936 164 E HN 0.855 nan 8.360 nan 0.000 0.466 165 G N 2.690 111.459 108.800 -0.051 0.000 2.254 165 G HA2 -0.228 3.734 3.960 0.003 0.000 0.225 165 G HA3 -0.228 3.734 3.960 0.003 0.000 0.225 165 G C 0.577 175.448 174.900 -0.047 0.000 1.003 165 G CA -0.245 44.829 45.100 -0.044 0.000 0.622 165 G HN 0.940 nan 8.290 nan 0.000 0.507 166 G N -0.044 108.711 108.800 -0.075 0.000 5.061 166 G HA2 0.638 4.600 3.960 0.003 0.000 0.213 166 G HA3 0.638 4.600 3.960 0.003 0.000 0.213 166 G C 0.531 175.294 174.900 -0.229 0.000 1.463 166 G CA 1.055 46.077 45.100 -0.129 0.000 0.617 166 G HN 1.303 nan 8.290 nan 0.000 0.289 167 G N -0.244 108.445 108.800 -0.185 0.000 2.525 167 G HA2 0.531 4.493 3.960 0.003 0.000 0.276 167 G HA3 0.531 4.493 3.960 0.003 0.000 0.276 167 G C -0.510 174.163 174.900 -0.378 0.000 1.388 167 G CA -0.434 44.561 45.100 -0.175 0.000 1.050 167 G HN 0.387 nan 8.290 nan 0.000 0.520 168 H N -1.729 117.384 119.070 0.071 0.000 2.690 168 H HA 0.299 4.857 4.556 0.003 0.000 0.368 168 H C -1.684 173.748 175.328 0.174 0.000 1.150 168 H CA -0.382 55.727 56.048 0.101 0.000 1.174 168 H CB 2.360 32.169 29.762 0.078 0.000 1.684 168 H HN 0.433 nan 8.280 nan 0.000 0.538 169 Y N 2.586 122.979 120.300 0.156 0.000 2.328 169 Y HA 0.352 4.904 4.550 0.003 0.000 0.333 169 Y C -0.467 175.558 175.900 0.208 0.000 0.958 169 Y CA -0.799 57.391 58.100 0.150 0.000 1.167 169 Y CB 0.693 39.215 38.460 0.103 0.000 1.151 169 Y HN 0.502 nan 8.280 nan 0.000 0.470 170 R N 4.063 124.543 120.500 -0.032 0.000 2.536 170 R HA 0.696 5.037 4.340 0.003 0.000 0.279 170 R C -1.353 174.850 176.300 -0.162 0.000 1.001 170 R CA -0.637 55.439 56.100 -0.041 0.000 1.027 170 R CB 1.419 31.726 30.300 0.012 0.000 1.096 170 R HN 0.769 nan 8.270 nan 0.000 0.502 171 C N 1.669 120.926 119.300 -0.073 0.000 2.701 171 C HA 0.313 4.775 4.460 0.003 0.000 0.336 171 C C -1.618 173.368 174.990 -0.006 0.000 1.123 171 C CA -0.782 58.132 59.018 -0.173 0.000 1.326 171 C CB 1.291 28.828 27.740 -0.340 0.000 1.833 171 C HN 0.737 nan 8.230 nan 0.000 0.473 172 D N 4.454 124.843 120.400 -0.017 0.000 2.317 172 D HA 0.394 5.036 4.640 0.003 0.000 0.234 172 D C -0.624 175.762 176.300 0.143 0.000 1.112 172 D CA 0.143 54.174 54.000 0.051 0.000 0.840 172 D CB 0.778 41.577 40.800 -0.001 0.000 1.078 172 D HN 0.340 nan 8.370 nan 0.000 0.486 173 F N 1.758 121.614 119.950 -0.158 0.000 2.408 173 F HA 0.334 4.863 4.527 0.003 0.000 0.344 173 F C 0.842 176.566 175.800 -0.128 0.000 1.112 173 F CA -0.612 57.283 58.000 -0.175 0.000 1.096 173 F CB 1.156 40.025 39.000 -0.218 0.000 1.129 173 F HN -0.109 nan 8.300 nan 0.000 0.486 174 K N 2.325 122.716 120.400 -0.014 0.000 2.579 174 K HA 0.493 4.815 4.320 0.003 0.000 0.250 174 K C -0.935 175.591 176.600 -0.123 0.000 0.952 174 K CA -0.580 55.685 56.287 -0.037 0.000 0.857 174 K CB 1.952 34.434 32.500 -0.029 0.000 1.123 174 K HN 0.507 nan 8.250 nan 0.000 0.433 175 T N 1.317 115.769 114.554 -0.170 0.000 2.855 175 T HA 0.392 4.744 4.350 0.003 0.000 0.281 175 T C -0.359 174.130 174.700 -0.352 0.000 1.007 175 T CA -0.575 61.321 62.100 -0.340 0.000 1.009 175 T CB 1.607 70.106 68.868 -0.615 0.000 0.983 175 T HN 0.320 nan 8.240 nan 0.000 0.455 176 T N 2.959 117.320 114.554 -0.322 0.000 2.792 176 T HA 0.517 4.869 4.350 0.003 0.000 0.280 176 T C -1.177 173.410 174.700 -0.187 0.000 0.990 176 T CA -0.490 61.483 62.100 -0.213 0.000 0.960 176 T CB 0.359 69.173 68.868 -0.089 0.000 0.939 176 T HN 0.409 nan 8.240 nan 0.000 0.439 177 Y N 1.874 122.240 120.300 0.109 0.000 2.377 177 Y HA 0.569 5.120 4.550 0.003 0.000 0.339 177 Y C 0.585 176.619 175.900 0.224 0.000 1.011 177 Y CA -0.991 57.277 58.100 0.280 0.000 1.093 177 Y CB 1.505 40.146 38.460 0.302 0.000 1.201 177 Y HN 0.354 nan 8.280 nan 0.000 0.455 178 K N 2.336 123.030 120.400 0.490 0.000 2.668 178 K HA 0.661 4.983 4.320 0.003 0.000 0.246 178 K C -0.880 175.916 176.600 0.327 0.000 0.976 178 K CA -0.716 55.773 56.287 0.338 0.000 0.902 178 K CB 1.905 34.512 32.500 0.178 0.000 1.172 178 K HN 0.759 nan 8.250 nan 0.000 0.452 179 A N 2.536 125.506 122.820 0.251 0.000 2.445 179 A HA 0.083 4.405 4.320 0.003 0.000 0.242 179 A C 0.802 178.380 177.584 -0.009 0.000 1.075 179 A CA 0.087 52.100 52.037 -0.040 0.000 0.777 179 A CB 0.336 19.084 19.000 -0.420 0.000 1.013 179 A HN 0.820 nan 8.150 nan 0.000 0.493 180 K N 0.694 121.064 120.400 -0.051 0.000 2.103 180 K HA -0.068 4.254 4.320 0.003 0.000 0.204 180 K C 0.995 177.566 176.600 -0.049 0.000 1.052 180 K CA 1.237 57.501 56.287 -0.039 0.000 0.945 180 K CB -0.081 32.391 32.500 -0.047 0.000 0.722 180 K HN 0.766 nan 8.250 nan 0.000 0.443 181 K N 1.105 121.454 120.400 -0.086 0.000 2.211 181 K HA 0.197 4.519 4.320 0.003 0.000 0.237 181 K C -0.313 176.234 176.600 -0.088 0.000 1.002 181 K CA -0.499 55.743 56.287 -0.076 0.000 0.885 181 K CB 1.339 33.792 32.500 -0.078 0.000 1.136 181 K HN -0.264 nan 8.250 nan 0.000 0.448 182 V N 1.988 121.865 119.914 -0.062 0.000 2.446 182 V HA 0.101 4.222 4.120 0.003 0.000 0.276 182 V C -0.137 175.904 176.094 -0.087 0.000 1.030 182 V CA -0.335 61.935 62.300 -0.051 0.000 1.033 182 V CB 0.710 32.517 31.823 -0.028 0.000 0.993 182 V HN 0.461 nan 8.190 nan 0.000 0.477 183 V N 4.969 124.816 119.914 -0.111 0.000 2.769 183 V HA 0.341 4.463 4.120 0.003 0.000 0.312 183 V C 0.145 176.210 176.094 -0.048 0.000 1.061 183 V CA -0.862 61.333 62.300 -0.174 0.000 0.931 183 V CB 1.901 33.433 31.823 -0.485 0.000 1.010 183 V HN 0.915 nan 8.190 nan 0.000 0.433 184 Q N 2.732 122.499 119.800 -0.055 0.000 2.269 184 Q HA 0.131 4.473 4.340 0.003 0.000 0.300 184 Q C -1.006 175.025 176.000 0.051 0.000 1.070 184 Q CA 0.182 55.977 55.803 -0.014 0.000 0.957 184 Q CB 0.334 29.047 28.738 -0.042 0.000 1.131 184 Q HN 0.580 nan 8.270 nan 0.000 0.377 185 L N 7.882 129.128 121.223 0.039 0.000 2.326 185 L HA 0.434 4.776 4.340 0.003 0.000 0.278 185 L C -1.872 174.969 176.870 -0.048 0.000 1.092 185 L CA -2.010 52.826 54.840 -0.007 0.000 0.810 185 L CB 0.826 42.852 42.059 -0.056 0.000 1.153 185 L HN 0.669 nan 8.230 nan 0.000 0.439 186 P HA 0.168 nan 4.420 nan 0.000 0.278 186 P C -1.183 176.103 177.300 -0.024 0.000 1.258 186 P CA -0.644 62.418 63.100 -0.064 0.000 0.811 186 P CB 0.789 32.456 31.700 -0.056 0.000 1.063 187 D N -0.153 120.224 120.400 -0.038 0.000 2.360 187 D HA 0.071 4.713 4.640 0.003 0.000 0.242 187 D C 0.122 176.415 176.300 -0.012 0.000 1.184 187 D CA 0.240 54.211 54.000 -0.048 0.000 0.930 187 D CB -0.194 40.505 40.800 -0.168 0.000 1.161 187 D HN 0.379 nan 8.370 nan 0.000 0.447 188 Y N 0.074 120.390 120.300 0.026 0.000 2.805 188 Y HA 0.224 4.776 4.550 0.003 0.000 0.337 188 Y C 0.701 176.525 175.900 -0.127 0.000 1.252 188 Y CA 0.026 58.078 58.100 -0.080 0.000 1.515 188 Y CB 0.036 38.424 38.460 -0.121 0.000 1.305 188 Y HN 0.429 nan 8.280 nan 0.000 0.600 189 H N 0.880 119.676 119.070 -0.456 0.000 2.917 189 H HA 0.566 5.124 4.556 0.003 0.000 0.269 189 H C -2.163 172.574 175.328 -0.985 0.000 1.488 189 H CA -1.663 53.994 56.048 -0.652 0.000 1.173 189 H CB 0.722 30.310 29.762 -0.290 0.000 1.868 189 H HN 0.633 nan 8.280 nan 0.000 0.600 190 F N -0.203 119.635 119.950 -0.186 0.000 2.578 190 F HA 0.540 5.069 4.527 0.003 0.000 0.311 190 F C -0.509 175.092 175.800 -0.331 0.000 1.094 190 F CA -0.994 56.784 58.000 -0.370 0.000 0.923 190 F CB 2.662 41.297 39.000 -0.607 0.000 1.230 190 F HN 0.281 nan 8.300 nan 0.000 0.450 191 V N 2.239 122.180 119.914 0.045 0.000 2.409 191 V HA 0.293 4.415 4.120 0.003 0.000 0.290 191 V C -0.907 175.330 176.094 0.238 0.000 1.017 191 V CA -0.890 61.487 62.300 0.129 0.000 0.841 191 V CB 1.376 33.251 31.823 0.088 0.000 1.003 191 V HN 0.591 nan 8.190 nan 0.000 0.426 192 D N 3.813 124.392 120.400 0.298 0.000 2.389 192 D HA 0.430 5.072 4.640 0.003 0.000 0.247 192 D C -0.181 176.169 176.300 0.083 0.000 1.128 192 D CA 0.352 54.423 54.000 0.117 0.000 0.884 192 D CB 0.865 41.740 40.800 0.126 0.000 1.194 192 D HN 0.875 nan 8.370 nan 0.000 0.441 193 H N -1.720 117.367 119.070 0.028 0.000 2.961 193 H HA 0.664 5.222 4.556 0.003 0.000 0.371 193 H C -1.262 174.008 175.328 -0.096 0.000 1.190 193 H CA -1.003 55.036 56.048 -0.016 0.000 1.138 193 H CB 0.932 30.659 29.762 -0.057 0.000 1.816 193 H HN 0.244 nan 8.280 nan 0.000 0.551 194 H N 1.025 119.989 119.070 -0.175 0.000 2.744 194 H HA 0.492 5.050 4.556 0.003 0.000 0.339 194 H C -1.114 174.201 175.328 -0.022 0.000 1.004 194 H CA -0.598 55.347 56.048 -0.172 0.000 1.257 194 H CB 1.635 31.113 29.762 -0.473 0.000 1.552 194 H HN 0.756 nan 8.280 nan 0.000 0.522 195 I N 3.140 123.835 120.570 0.208 0.000 2.569 195 I HA 0.401 4.572 4.170 0.003 0.000 0.296 195 I C -1.176 175.120 176.117 0.299 0.000 1.028 195 I CA -0.580 60.872 61.300 0.253 0.000 1.082 195 I CB 1.345 39.485 38.000 0.233 0.000 1.264 195 I HN 0.699 nan 8.210 nan 0.000 0.429 196 E N 7.835 128.214 120.200 0.299 0.000 2.294 196 E HA 0.325 4.677 4.350 0.003 0.000 0.272 196 E C -1.363 175.392 176.600 0.259 0.000 0.896 196 E CA -0.690 55.867 56.400 0.261 0.000 0.802 196 E CB 1.905 31.733 29.700 0.213 0.000 1.267 196 E HN 0.522 nan 8.360 nan 0.000 0.406 197 I N 4.093 124.816 120.570 0.255 0.000 2.406 197 I HA 0.015 4.187 4.170 0.003 0.000 0.293 197 I C 1.338 177.551 176.117 0.161 0.000 1.101 197 I CA -0.274 61.168 61.300 0.237 0.000 1.334 197 I CB 0.471 38.633 38.000 0.271 0.000 1.421 197 I HN 0.371 nan 8.210 nan 0.000 0.513 198 K N 3.789 124.246 120.400 0.095 0.000 2.167 198 K HA 0.040 4.362 4.320 0.003 0.000 0.203 198 K C 0.609 177.198 176.600 -0.018 0.000 1.052 198 K CA 0.602 56.875 56.287 -0.022 0.000 0.956 198 K CB 0.097 32.476 32.500 -0.201 0.000 0.735 198 K HN 0.753 nan 8.250 nan 0.000 0.451 199 S N -0.204 115.499 115.700 0.006 0.000 2.567 199 S HA 0.519 4.991 4.470 0.003 0.000 0.270 199 S C -1.222 173.329 174.600 -0.081 0.000 1.152 199 S CA -1.049 57.093 58.200 -0.096 0.000 0.835 199 S CB 1.555 64.685 63.200 -0.117 0.000 1.115 199 S HN 0.462 nan 8.310 nan 0.000 0.459 200 H N -1.426 117.492 119.070 -0.253 0.000 3.060 200 H HA 0.680 5.238 4.556 0.003 0.000 0.330 200 H C -1.542 173.561 175.328 -0.376 0.000 1.305 200 H CA -0.774 55.032 56.048 -0.405 0.000 1.209 200 H CB 0.198 29.488 29.762 -0.786 0.000 1.913 200 H HN 0.650 nan 8.280 nan 0.000 0.534 201 D N 0.608 120.869 120.400 -0.231 0.000 2.451 201 D HA 0.106 4.748 4.640 0.003 0.000 0.259 201 D C 1.186 177.400 176.300 -0.142 0.000 1.201 201 D CA -0.836 53.051 54.000 -0.189 0.000 1.028 201 D CB 1.119 41.848 40.800 -0.119 0.000 1.095 201 D HN 0.721 nan 8.370 nan 0.000 0.539 202 K N -0.561 119.784 120.400 -0.092 0.000 2.044 202 K HA -0.227 4.094 4.320 0.003 0.000 0.210 202 K C 0.744 177.356 176.600 0.021 0.000 1.049 202 K CA 2.068 58.335 56.287 -0.033 0.000 0.927 202 K CB -0.185 32.300 32.500 -0.024 0.000 0.713 202 K HN 0.605 nan 8.250 nan 0.000 0.443 203 D N -1.780 118.634 120.400 0.023 0.000 2.388 203 D HA -0.069 4.573 4.640 0.003 0.000 0.221 203 D C -0.533 175.877 176.300 0.183 0.000 1.133 203 D CA -0.353 53.706 54.000 0.098 0.000 0.831 203 D CB -0.311 40.506 40.800 0.028 0.000 0.962 203 D HN 0.338 nan 8.370 nan 0.000 0.502 204 Y N -0.453 119.785 120.300 -0.103 0.000 4.409 204 Y HA -0.308 4.244 4.550 0.003 0.000 0.228 204 Y C 1.783 177.585 175.900 -0.164 0.000 1.108 204 Y CA 0.499 58.458 58.100 -0.235 0.000 1.955 204 Y CB -2.703 35.519 38.460 -0.397 0.000 1.615 204 Y HN 0.036 nan 8.280 nan 0.000 0.665 205 S N -0.655 115.056 115.700 0.019 0.000 2.399 205 S HA -0.102 4.370 4.470 0.003 0.000 0.231 205 S C 0.596 175.196 174.600 0.000 0.000 1.022 205 S CA 1.420 59.637 58.200 0.028 0.000 0.983 205 S CB -0.132 63.076 63.200 0.013 0.000 0.803 205 S HN 0.586 nan 8.310 nan 0.000 0.480 206 N N -0.053 118.612 118.700 -0.058 0.000 2.346 206 N HA 0.559 5.301 4.740 0.003 0.000 0.289 206 N C -1.601 173.831 175.510 -0.131 0.000 1.027 206 N CA -0.312 52.694 53.050 -0.073 0.000 0.864 206 N CB 2.324 40.775 38.487 -0.061 0.000 1.370 206 N HN -0.143 nan 8.380 nan 0.000 0.481 207 V N 1.753 121.589 119.914 -0.130 0.000 2.709 207 V HA 0.435 4.557 4.120 0.003 0.000 0.308 207 V C -0.729 175.342 176.094 -0.038 0.000 1.062 207 V CA -0.970 61.245 62.300 -0.141 0.000 0.901 207 V CB 2.030 33.650 31.823 -0.338 0.000 1.003 207 V HN 0.713 nan 8.190 nan 0.000 0.425 208 N N 3.993 122.703 118.700 0.017 0.000 2.444 208 N HA 0.485 5.227 4.740 0.003 0.000 0.262 208 N C -1.628 173.997 175.510 0.192 0.000 0.974 208 N CA -0.411 52.692 53.050 0.089 0.000 0.933 208 N CB 1.799 40.340 38.487 0.092 0.000 1.137 208 N HN 0.561 nan 8.380 nan 0.000 0.498 209 L N 3.940 125.295 121.223 0.220 0.000 2.346 209 L HA 0.522 4.864 4.340 0.003 0.000 0.276 209 L C -1.398 175.664 176.870 0.320 0.000 1.006 209 L CA -0.426 54.588 54.840 0.290 0.000 0.817 209 L CB 1.366 43.585 42.059 0.268 0.000 1.272 209 L HN 0.585 nan 8.230 nan 0.000 0.421 210 H N 2.363 121.521 119.070 0.145 0.000 2.690 210 H HA 0.730 5.288 4.556 0.003 0.000 0.368 210 H C -1.218 174.210 175.328 0.167 0.000 1.150 210 H CA -0.623 55.505 56.048 0.132 0.000 1.174 210 H CB 1.871 31.711 29.762 0.132 0.000 1.684 210 H HN 0.677 nan 8.280 nan 0.000 0.538 211 E N 1.103 121.444 120.200 0.235 0.000 2.366 211 E HA 0.357 4.709 4.350 0.003 0.000 0.278 211 E C -1.528 175.223 176.600 0.252 0.000 0.923 211 E CA -0.945 55.585 56.400 0.217 0.000 0.761 211 E CB 1.865 31.665 29.700 0.167 0.000 1.231 211 E HN 0.841 nan 8.360 nan 0.000 0.443 212 H N 0.389 119.571 119.070 0.187 0.000 2.851 212 H HA 0.885 5.442 4.556 0.003 0.000 0.372 212 H C -1.617 173.825 175.328 0.189 0.000 1.158 212 H CA -0.807 55.333 56.048 0.154 0.000 1.159 212 H CB 1.973 31.793 29.762 0.096 0.000 1.757 212 H HN 0.508 nan 8.280 nan 0.000 0.546 213 A N 2.215 125.177 122.820 0.237 0.000 2.520 213 A HA 0.671 4.993 4.320 0.003 0.000 0.298 213 A C -1.499 176.192 177.584 0.178 0.000 1.051 213 A CA -0.926 51.224 52.037 0.188 0.000 0.690 213 A CB 1.673 20.771 19.000 0.163 0.000 1.281 213 A HN 0.760 nan 8.150 nan 0.000 0.402 214 E N 0.438 120.730 120.200 0.153 0.000 2.278 214 E HA 0.611 4.963 4.350 0.003 0.000 0.272 214 E C -0.411 176.259 176.600 0.116 0.000 0.890 214 E CA -0.335 56.133 56.400 0.114 0.000 0.770 214 E CB 2.059 31.835 29.700 0.126 0.000 1.212 214 E HN 1.022 nan 8.360 nan 0.000 0.415 215 A N 3.324 126.093 122.820 -0.085 0.000 2.316 215 A HA 0.728 5.050 4.320 0.003 0.000 0.284 215 A C -0.543 177.100 177.584 0.097 0.000 1.115 215 A CA -0.372 51.559 52.037 -0.177 0.000 0.812 215 A CB 0.333 18.745 19.000 -0.980 0.000 1.064 215 A HN 0.750 nan 8.150 nan 0.000 0.489 216 H N -1.040 118.061 119.070 0.051 0.000 3.017 216 H HA 0.430 4.988 4.556 0.003 0.000 0.346 216 H C -0.254 175.219 175.328 0.243 0.000 1.286 216 H CA -0.235 55.877 56.048 0.106 0.000 1.120 216 H CB 0.767 30.585 29.762 0.094 0.000 1.860 216 H HN 0.340 nan 8.280 nan 0.000 0.542 217 S N -0.199 115.651 115.700 0.249 0.000 2.496 217 S HA 0.034 4.506 4.470 0.003 0.000 0.224 217 S C 0.310 175.155 174.600 0.408 0.000 0.996 217 S CA 0.508 58.842 58.200 0.222 0.000 0.927 217 S CB 0.099 63.367 63.200 0.114 0.000 0.774 217 S HN 0.416 nan 8.310 nan 0.000 0.524 218 E N -0.111 120.306 120.200 0.361 0.000 2.423 218 E HA 0.479 4.831 4.350 0.003 0.000 0.269 218 E C -0.537 175.949 176.600 -0.191 0.000 0.948 218 E CA -0.656 55.812 56.400 0.113 0.000 0.802 218 E CB 1.181 30.934 29.700 0.089 0.000 1.339 218 E HN 0.058 nan 8.360 nan 0.000 0.445 219 L N 0.000 120.879 121.223 -0.573 0.000 2.949 219 L HA 0.000 4.342 4.340 0.003 0.000 0.249 219 L CA 0.000 54.592 54.840 -0.413 0.000 0.813 219 L CB 0.000 41.770 42.059 -0.481 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502