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 1m7g_1_A DATA FIRST_RESID 2 DATA SEQUENCE STNITFHASA LTRSERTELR NQRGLTIWLT GLSASGKSTL AVELEHQLVR DATA SEQUENCE DRRVHAYRLD GDNIRFGLNK DLGFSEADRN ENIRRIAEVA KLFADSNSIA DATA SEQUENCE ITSFISPYRK DRDTARQLHE VATPGEETGL PFVEVYVDVP VEVAEQRDPK DATA SEQUENCE GLYKKAREGV IKEFTGISAP YEAPANPEVH VKNYELPVQD AVKQIIDYLD DATA SEQUENCE TKGYLPAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 T N 3.251 117.790 114.554 -0.025 0.000 2.908 3 T HA 0.240 4.590 4.350 0.001 0.000 0.301 3 T C 0.041 174.720 174.700 -0.034 0.000 1.019 3 T CA 0.318 62.402 62.100 -0.027 0.000 1.152 3 T CB -0.536 68.319 68.868 -0.022 0.000 0.966 3 T HN 0.551 nan 8.240 nan 0.000 0.540 4 N N 1.981 120.658 118.700 -0.038 0.000 2.492 4 N HA 0.705 5.446 4.740 0.001 0.000 0.289 4 N C -0.081 175.401 175.510 -0.048 0.000 1.133 4 N CA -0.808 52.211 53.050 -0.051 0.000 0.961 4 N CB 0.880 39.336 38.487 -0.052 0.000 1.186 4 N HN 0.719 nan 8.380 nan 0.000 0.493 5 I N -3.472 117.058 120.570 -0.066 0.000 3.174 5 I HA 0.662 4.832 4.170 0.001 0.000 0.313 5 I C 0.049 176.120 176.117 -0.076 0.000 1.155 5 I CA -1.026 60.244 61.300 -0.050 0.000 0.977 5 I CB 1.954 39.932 38.000 -0.037 0.000 1.248 5 I HN 0.422 nan 8.210 nan 0.000 0.453 6 T N -1.122 113.420 114.554 -0.019 0.000 2.874 6 T HA 0.391 4.741 4.350 0.001 0.000 0.281 6 T C 0.598 175.305 174.700 0.013 0.000 0.994 6 T CA -0.186 61.918 62.100 0.007 0.000 1.015 6 T CB 0.857 69.789 68.868 0.108 0.000 1.028 6 T HN 0.501 nan 8.240 nan 0.000 0.523 7 F N 0.152 120.161 119.950 0.097 0.000 2.171 7 F HA 0.009 4.536 4.527 0.001 0.000 0.300 7 F C 2.573 178.426 175.800 0.088 0.000 1.090 7 F CA 1.861 59.912 58.000 0.084 0.000 1.293 7 F CB -0.934 38.120 39.000 0.091 0.000 1.013 7 F HN 0.891 nan 8.300 nan 0.000 0.486 8 H N -0.167 119.035 119.070 0.220 0.000 2.290 8 H HA -0.138 4.419 4.556 0.001 0.000 0.298 8 H C 2.187 177.569 175.328 0.091 0.000 1.087 8 H CA 1.850 57.976 56.048 0.131 0.000 1.291 8 H CB -0.317 29.503 29.762 0.098 0.000 1.369 8 H HN 0.111 nan 8.280 nan 0.000 0.492 9 A N -0.080 122.811 122.820 0.118 0.000 2.070 9 A HA -0.146 4.174 4.320 0.001 0.000 0.220 9 A C 2.535 180.111 177.584 -0.012 0.000 1.159 9 A CA 1.577 53.634 52.037 0.033 0.000 0.656 9 A CB -0.881 18.162 19.000 0.072 0.000 0.800 9 A HN 0.678 nan 8.150 nan 0.000 0.453 10 S N -1.378 114.330 115.700 0.013 0.000 2.481 10 S HA 0.238 4.708 4.470 0.001 0.000 0.231 10 S C 1.435 176.043 174.600 0.013 0.000 0.996 10 S CA 1.286 59.495 58.200 0.015 0.000 0.942 10 S CB -0.402 62.828 63.200 0.050 0.000 0.768 10 S HN 2.043 nan 8.310 nan 0.000 0.520 11 A N -0.074 122.739 122.820 -0.011 0.000 3.413 11 A HA -0.163 4.158 4.320 0.001 0.000 0.268 11 A C 0.422 178.017 177.584 0.018 0.000 1.128 11 A CA 1.107 53.133 52.037 -0.018 0.000 1.062 11 A CB -2.603 16.384 19.000 -0.020 0.000 1.121 11 A HN 0.612 nan 8.150 nan 0.000 0.895 12 L N 1.233 122.495 121.223 0.065 0.000 2.461 12 L HA 0.318 4.658 4.340 0.001 0.000 0.272 12 L C 1.558 178.456 176.870 0.048 0.000 1.197 12 L CA 0.467 55.356 54.840 0.080 0.000 0.836 12 L CB 0.615 42.773 42.059 0.164 0.000 1.105 12 L HN 0.671 nan 8.230 nan 0.000 0.477 13 T N -0.629 113.940 114.554 0.025 0.000 2.788 13 T HA 0.144 4.494 4.350 0.001 0.000 0.280 13 T C 1.019 175.708 174.700 -0.018 0.000 0.984 13 T CA -0.624 61.477 62.100 0.001 0.000 0.972 13 T CB 1.135 70.002 68.868 -0.002 0.000 1.039 13 T HN 0.600 nan 8.240 nan 0.000 0.530 14 R N 0.586 121.066 120.500 -0.034 0.000 2.096 14 R HA -0.080 4.260 4.340 0.001 0.000 0.240 14 R C 2.492 178.754 176.300 -0.064 0.000 1.139 14 R CA 2.266 58.329 56.100 -0.063 0.000 0.952 14 R CB -1.327 28.938 30.300 -0.058 0.000 0.854 14 R HN 0.663 nan 8.270 nan 0.000 0.436 15 S N 0.247 115.924 115.700 -0.038 0.000 2.399 15 S HA -0.103 4.368 4.470 0.001 0.000 0.231 15 S C 1.612 176.201 174.600 -0.018 0.000 1.022 15 S CA 1.507 59.690 58.200 -0.028 0.000 0.983 15 S CB -0.181 63.010 63.200 -0.015 0.000 0.803 15 S HN 0.489 nan 8.310 nan 0.000 0.480 16 E N 0.715 120.912 120.200 -0.005 0.000 2.107 16 E HA -0.019 4.331 4.350 0.001 0.000 0.191 16 E C 2.372 178.989 176.600 0.028 0.000 0.982 16 E CA 0.573 56.988 56.400 0.024 0.000 0.809 16 E CB -0.020 29.705 29.700 0.042 0.000 0.756 16 E HN 0.366 nan 8.360 nan 0.000 0.459 17 R N 0.348 120.826 120.500 -0.036 0.000 2.066 17 R HA -0.088 4.253 4.340 0.001 0.000 0.232 17 R C 2.728 178.892 176.300 -0.226 0.000 1.131 17 R CA 1.856 57.840 56.100 -0.194 0.000 0.955 17 R CB -0.568 29.491 30.300 -0.402 0.000 0.851 17 R HN 0.281 nan 8.270 nan 0.000 0.432 18 T N -0.518 113.942 114.554 -0.156 0.000 2.821 18 T HA -0.138 4.212 4.350 0.001 0.000 0.267 18 T C 1.835 176.527 174.700 -0.014 0.000 1.046 18 T CA 0.988 63.028 62.100 -0.100 0.000 1.139 18 T CB -0.141 68.671 68.868 -0.093 0.000 0.871 18 T HN 0.123 nan 8.240 nan 0.000 0.454 19 E N 1.018 121.219 120.200 0.002 0.000 2.077 19 E HA -0.127 4.223 4.350 0.001 0.000 0.193 19 E C 2.141 178.780 176.600 0.065 0.000 0.989 19 E CA 1.097 57.517 56.400 0.033 0.000 0.800 19 E CB -0.380 29.338 29.700 0.030 0.000 0.746 19 E HN 0.490 nan 8.360 nan 0.000 0.452 20 L N 2.014 123.292 121.223 0.092 0.000 2.027 20 L HA -0.131 4.210 4.340 0.001 0.000 0.206 20 L C 2.636 179.617 176.870 0.186 0.000 1.074 20 L CA 2.125 57.057 54.840 0.153 0.000 0.745 20 L CB -0.494 41.708 42.059 0.239 0.000 0.898 20 L HN 0.121 nan 8.230 nan 0.000 0.433 21 R N -1.385 119.232 120.500 0.196 0.000 2.307 21 R HA 0.029 4.370 4.340 0.001 0.000 0.199 21 R C 0.643 177.046 176.300 0.171 0.000 1.000 21 R CA 0.876 57.115 56.100 0.231 0.000 1.023 21 R CB -0.610 29.845 30.300 0.260 0.000 0.908 21 R HN 0.324 nan 8.270 nan 0.000 0.473 22 N N 1.117 119.896 118.700 0.131 0.000 2.270 22 N HA 0.021 4.761 4.740 0.001 0.000 0.198 22 N C 0.841 176.400 175.510 0.082 0.000 1.117 22 N CA 0.208 53.325 53.050 0.113 0.000 0.845 22 N CB 0.531 39.077 38.487 0.100 0.000 0.980 22 N HN 0.404 nan 8.380 nan 0.000 0.486 23 Q N -0.115 119.734 119.800 0.083 0.000 2.167 23 Q HA 0.035 4.376 4.340 0.001 0.000 0.202 23 Q C 0.642 176.673 176.000 0.051 0.000 0.970 23 Q CA 1.135 56.975 55.803 0.061 0.000 0.855 23 Q CB 0.400 29.176 28.738 0.062 0.000 0.911 23 Q HN 0.304 nan 8.270 nan 0.000 0.438 24 R N -1.454 119.084 120.500 0.062 0.000 3.228 24 R HA 0.502 4.843 4.340 0.001 0.000 0.229 24 R C 0.235 176.571 176.300 0.059 0.000 1.583 24 R CA -0.425 55.707 56.100 0.053 0.000 1.035 24 R CB 0.373 30.706 30.300 0.055 0.000 1.696 24 R HN 0.079 nan 8.270 nan 0.000 0.523 25 G N 0.107 108.948 108.800 0.069 0.000 2.695 25 G HA2 0.577 4.537 3.960 0.001 0.000 0.213 25 G HA3 0.577 4.537 3.960 0.001 0.000 0.213 25 G C -0.909 174.022 174.900 0.052 0.000 1.406 25 G CA -0.402 44.740 45.100 0.070 0.000 1.049 25 G HN 0.430 nan 8.290 nan 0.000 0.573 26 L N -4.397 116.861 121.223 0.059 0.000 2.838 26 L HA 0.764 5.104 4.340 0.001 0.000 0.266 26 L C -0.787 176.142 176.870 0.098 0.000 1.040 26 L CA -0.860 54.001 54.840 0.034 0.000 0.906 26 L CB 1.559 43.493 42.059 -0.208 0.000 1.501 26 L HN 0.388 nan 8.230 nan 0.000 0.407 27 T N 1.440 116.046 114.554 0.087 0.000 2.807 27 T HA 0.721 5.071 4.350 0.001 0.000 0.279 27 T C -0.469 174.164 174.700 -0.112 0.000 0.993 27 T CA -0.079 62.049 62.100 0.046 0.000 0.970 27 T CB 1.114 70.031 68.868 0.082 0.000 0.950 27 T HN 0.507 nan 8.240 nan 0.000 0.441 28 I N 2.936 123.464 120.570 -0.070 0.000 2.330 28 I HA 0.278 4.449 4.170 0.001 0.000 0.286 28 I C -0.536 175.521 176.117 -0.100 0.000 1.025 28 I CA -0.684 60.562 61.300 -0.090 0.000 1.197 28 I CB 0.935 38.919 38.000 -0.027 0.000 1.358 28 I HN 0.510 nan 8.210 nan 0.000 0.467 29 W N 8.987 130.049 121.300 -0.397 0.000 2.283 29 W HA 0.444 5.104 4.660 0.001 0.000 0.317 29 W C -1.439 175.003 176.519 -0.128 0.000 1.042 29 W CA -0.678 56.480 57.345 -0.312 0.000 1.348 29 W CB 0.974 30.033 29.460 -0.668 0.000 1.216 29 W HN 0.344 nan 8.180 nan 0.000 0.404 30 L N 5.795 126.885 121.223 -0.222 0.000 2.305 30 L HA 0.389 4.730 4.340 0.001 0.000 0.281 30 L C 0.634 177.486 176.870 -0.030 0.000 1.085 30 L CA 0.018 54.815 54.840 -0.073 0.000 0.813 30 L CB 1.398 43.385 42.059 -0.121 0.000 1.157 30 L HN 0.227 nan 8.230 nan 0.000 0.436 31 T N 1.636 116.311 114.554 0.202 0.000 2.912 31 T HA 0.844 5.194 4.350 0.001 0.000 0.299 31 T C -0.488 174.412 174.700 0.332 0.000 1.052 31 T CA -0.067 62.225 62.100 0.319 0.000 0.996 31 T CB 1.799 70.966 68.868 0.497 0.000 1.070 31 T HN 0.951 nan 8.240 nan 0.000 0.465 32 G N 2.518 111.433 108.800 0.191 0.000 2.321 32 G HA2 0.368 4.329 3.960 0.001 0.000 0.298 32 G HA3 0.368 4.329 3.960 0.001 0.000 0.298 32 G C -1.426 173.248 174.900 -0.376 0.000 1.385 32 G CA -0.990 44.017 45.100 -0.155 0.000 0.856 32 G HN 0.894 nan 8.290 nan 0.000 0.584 33 L N 0.651 121.566 121.223 -0.513 0.000 2.492 33 L HA 0.303 4.643 4.340 0.001 0.000 0.280 33 L C 1.607 178.430 176.870 -0.077 0.000 1.240 33 L CA -0.020 54.653 54.840 -0.279 0.000 0.831 33 L CB 0.667 42.648 42.059 -0.129 0.000 1.100 33 L HN 0.593 nan 8.230 nan 0.000 0.505 34 S N 1.396 117.083 115.700 -0.022 0.000 2.546 34 S HA 0.257 4.727 4.470 0.001 0.000 0.290 34 S C 0.832 175.542 174.600 0.183 0.000 1.290 34 S CA 0.210 58.433 58.200 0.038 0.000 1.069 34 S CB 0.178 63.364 63.200 -0.024 0.000 0.846 34 S HN 0.994 nan 8.310 nan 0.000 0.495 35 A N 2.901 125.782 122.820 0.102 0.000 2.952 35 A HA -0.184 4.137 4.320 0.001 0.000 0.252 35 A C 1.609 179.209 177.584 0.026 0.000 1.323 35 A CA 1.432 53.521 52.037 0.087 0.000 0.957 35 A CB -2.867 16.236 19.000 0.172 0.000 1.130 35 A HN 1.733 nan 8.150 nan 0.000 0.799 36 S N -1.785 113.912 115.700 -0.004 0.000 2.453 36 S HA 0.364 4.835 4.470 0.001 0.000 0.231 36 S C 2.156 176.738 174.600 -0.029 0.000 1.005 36 S CA 1.474 59.652 58.200 -0.038 0.000 0.949 36 S CB 0.001 63.162 63.200 -0.066 0.000 0.774 36 S HN 2.557 nan 8.310 nan 0.000 0.510 37 G N 0.968 109.750 108.800 -0.031 0.000 2.151 37 G HA2 -0.177 3.784 3.960 0.001 0.000 0.140 37 G HA3 -0.177 3.784 3.960 0.001 0.000 0.140 37 G C 0.614 175.482 174.900 -0.053 0.000 1.020 37 G CA 0.112 45.190 45.100 -0.036 0.000 0.688 37 G HN 0.442 nan 8.290 nan 0.000 0.500 38 K N 0.532 120.891 120.400 -0.069 0.000 2.009 38 K HA -0.067 4.253 4.320 0.001 0.000 0.210 38 K C 2.647 179.170 176.600 -0.128 0.000 1.049 38 K CA 1.742 57.970 56.287 -0.099 0.000 0.929 38 K CB -0.320 32.100 32.500 -0.132 0.000 0.714 38 K HN 0.287 nan 8.250 nan 0.000 0.440 39 S N 0.193 115.806 115.700 -0.145 0.000 2.399 39 S HA -0.126 4.345 4.470 0.001 0.000 0.231 39 S C 1.869 176.402 174.600 -0.112 0.000 1.022 39 S CA 1.698 59.804 58.200 -0.156 0.000 0.983 39 S CB -0.330 62.773 63.200 -0.162 0.000 0.803 39 S HN 0.289 nan 8.310 nan 0.000 0.480 40 T N 2.749 117.253 114.554 -0.084 0.000 2.746 40 T HA 0.034 4.384 4.350 0.001 0.000 0.267 40 T C 1.699 176.365 174.700 -0.058 0.000 1.039 40 T CA 1.350 63.411 62.100 -0.065 0.000 1.142 40 T CB -0.325 68.513 68.868 -0.050 0.000 0.866 40 T HN 0.333 nan 8.240 nan 0.000 0.444 41 L N 0.698 121.887 121.223 -0.056 0.000 2.093 41 L HA -0.037 4.304 4.340 0.001 0.000 0.208 41 L C 3.090 179.931 176.870 -0.049 0.000 1.085 41 L CA 1.128 55.943 54.840 -0.042 0.000 0.755 41 L CB -0.763 41.275 42.059 -0.036 0.000 0.904 41 L HN 0.246 nan 8.230 nan 0.000 0.435 42 A N -0.140 122.633 122.820 -0.079 0.000 1.902 42 A HA -0.148 4.173 4.320 0.001 0.000 0.217 42 A C 2.350 179.890 177.584 -0.073 0.000 1.181 42 A CA 1.719 53.701 52.037 -0.092 0.000 0.623 42 A CB -0.775 18.136 19.000 -0.148 0.000 0.818 42 A HN 0.192 nan 8.150 nan 0.000 0.443 43 V N -0.015 119.854 119.914 -0.075 0.000 2.343 43 V HA -0.226 3.894 4.120 0.001 0.000 0.247 43 V C 2.621 178.709 176.094 -0.010 0.000 1.051 43 V CA 2.434 64.699 62.300 -0.058 0.000 1.036 43 V CB -0.614 31.164 31.823 -0.076 0.000 0.654 43 V HN 0.740 nan 8.190 nan 0.000 0.451 44 E N 0.227 120.423 120.200 -0.007 0.000 2.106 44 E HA -0.198 4.153 4.350 0.001 0.000 0.192 44 E C 1.913 178.553 176.600 0.067 0.000 0.984 44 E CA 1.161 57.587 56.400 0.043 0.000 0.806 44 E CB -0.388 29.324 29.700 0.019 0.000 0.750 44 E HN 0.412 nan 8.360 nan 0.000 0.458 45 L N 1.189 122.427 121.223 0.026 0.000 2.017 45 L HA -0.115 4.226 4.340 0.001 0.000 0.208 45 L C 2.283 179.169 176.870 0.027 0.000 1.073 45 L CA 2.425 57.279 54.840 0.022 0.000 0.745 45 L CB -0.772 41.290 42.059 0.005 0.000 0.894 45 L HN 0.314 nan 8.230 nan 0.000 0.432 46 E N -1.564 118.648 120.200 0.020 0.000 2.077 46 E HA -0.321 4.030 4.350 0.001 0.000 0.193 46 E C 2.279 178.913 176.600 0.056 0.000 0.989 46 E CA 1.361 57.775 56.400 0.023 0.000 0.800 46 E CB -0.404 29.295 29.700 -0.002 0.000 0.746 46 E HN 0.741 nan 8.360 nan 0.000 0.452 47 H N 0.311 119.366 119.070 -0.025 0.000 2.290 47 H HA -0.145 4.411 4.556 0.001 0.000 0.298 47 H C 2.125 177.446 175.328 -0.011 0.000 1.087 47 H CA 2.071 58.107 56.048 -0.020 0.000 1.291 47 H CB 0.169 29.917 29.762 -0.023 0.000 1.369 47 H HN 0.309 nan 8.280 nan 0.000 0.492 48 Q N 0.191 119.948 119.800 -0.071 0.000 2.079 48 Q HA -0.111 4.230 4.340 0.001 0.000 0.200 48 Q C 2.830 178.777 176.000 -0.088 0.000 0.974 48 Q CA 1.190 56.918 55.803 -0.126 0.000 0.840 48 Q CB 0.108 28.827 28.738 -0.033 0.000 0.898 48 Q HN 0.482 nan 8.270 nan 0.000 0.430 49 L N -0.108 121.096 121.223 -0.033 0.000 2.017 49 L HA -0.192 4.149 4.340 0.001 0.000 0.208 49 L C 2.368 179.224 176.870 -0.023 0.000 1.073 49 L CA 0.881 55.715 54.840 -0.009 0.000 0.745 49 L CB -0.460 41.612 42.059 0.021 0.000 0.894 49 L HN 0.090 nan 8.230 nan 0.000 0.432 50 V N -0.301 119.589 119.914 -0.039 0.000 2.379 50 V HA -0.241 3.879 4.120 0.001 0.000 0.245 50 V C 2.642 178.689 176.094 -0.079 0.000 1.044 50 V CA 1.793 64.064 62.300 -0.049 0.000 1.036 50 V CB -0.618 31.180 31.823 -0.042 0.000 0.664 50 V HN 0.452 nan 8.190 nan 0.000 0.453 51 R N 0.387 120.800 120.500 -0.145 0.000 2.061 51 R HA -0.166 4.174 4.340 0.001 0.000 0.230 51 R C 1.885 178.118 176.300 -0.112 0.000 1.140 51 R CA 2.254 58.251 56.100 -0.173 0.000 0.940 51 R CB -0.336 29.743 30.300 -0.369 0.000 0.839 51 R HN 0.486 nan 8.270 nan 0.000 0.429 52 D N -0.500 119.836 120.400 -0.107 0.000 2.305 52 D HA -0.014 4.626 4.640 0.001 0.000 0.206 52 D C 1.467 177.748 176.300 -0.032 0.000 0.974 52 D CA 0.567 54.530 54.000 -0.062 0.000 0.871 52 D CB 0.198 40.963 40.800 -0.059 0.000 0.947 52 D HN 0.171 nan 8.370 nan 0.000 0.516 53 R N -0.243 120.243 120.500 -0.023 0.000 2.404 53 R HA 0.200 4.540 4.340 0.001 0.000 0.237 53 R C 0.977 177.285 176.300 0.015 0.000 0.907 53 R CA 0.415 56.517 56.100 0.002 0.000 1.063 53 R CB -0.243 30.067 30.300 0.016 0.000 1.134 53 R HN 0.070 nan 8.270 nan 0.000 0.529 54 R N 0.602 121.103 120.500 0.002 0.000 3.651 54 R HA -0.145 4.196 4.340 0.001 0.000 0.292 54 R C 0.441 176.775 176.300 0.056 0.000 1.161 54 R CA 1.107 57.215 56.100 0.014 0.000 0.787 54 R CB -3.328 nan 30.300 nan 0.000 1.249 54 R HN 0.238 nan 8.270 nan 0.000 0.476 55 V N -3.204 116.749 119.914 0.065 0.000 3.109 55 V HA 0.760 4.880 4.120 0.001 0.000 0.317 55 V C 0.592 176.777 176.094 0.151 0.000 1.074 55 V CA -1.284 61.103 62.300 0.145 0.000 1.033 55 V CB 1.803 33.698 31.823 0.119 0.000 1.111 55 V HN 0.544 nan 8.190 nan 0.000 0.458 56 H N 1.369 120.477 119.070 0.064 0.000 2.502 56 H HA 0.758 5.315 4.556 0.001 0.000 0.327 56 H C 0.006 175.392 175.328 0.098 0.000 1.099 56 H CA 0.136 56.234 56.048 0.083 0.000 1.323 56 H CB 1.806 31.624 29.762 0.093 0.000 1.450 56 H HN 1.112 nan 8.280 nan 0.000 0.502 57 A N 3.334 126.262 122.820 0.179 0.000 2.572 57 A HA 0.484 4.805 4.320 0.001 0.000 0.295 57 A C -2.153 175.535 177.584 0.173 0.000 1.072 57 A CA -0.595 51.531 52.037 0.147 0.000 0.691 57 A CB 2.023 21.069 19.000 0.076 0.000 1.291 57 A HN 0.645 nan 8.150 nan 0.000 0.404 58 Y N 0.756 121.018 120.300 -0.064 0.000 2.433 58 Y HA 0.617 5.168 4.550 0.001 0.000 0.337 58 Y C -0.285 175.478 175.900 -0.227 0.000 1.026 58 Y CA -0.604 57.386 58.100 -0.183 0.000 1.037 58 Y CB 1.682 39.908 38.460 -0.389 0.000 1.245 58 Y HN 0.764 nan 8.280 nan 0.000 0.443 59 R N 5.778 125.826 120.500 -0.753 0.000 2.312 59 R HA 0.605 4.945 4.340 0.001 0.000 0.311 59 R C -1.342 174.566 176.300 -0.653 0.000 1.004 59 R CA -0.714 55.049 56.100 -0.562 0.000 0.902 59 R CB 1.071 31.124 30.300 -0.412 0.000 1.073 59 R HN 0.614 nan 8.270 nan 0.000 0.457 60 L N 3.697 124.726 121.223 -0.323 0.000 2.313 60 L HA 0.433 4.773 4.340 0.001 0.000 0.283 60 L C -0.567 176.223 176.870 -0.133 0.000 1.013 60 L CA -0.641 54.149 54.840 -0.083 0.000 0.816 60 L CB 1.429 43.587 42.059 0.165 0.000 1.236 60 L HN 0.765 nan 8.230 nan 0.000 0.419 61 D N 1.222 121.553 120.400 -0.115 0.000 2.752 61 D HA 0.273 4.913 4.640 0.001 0.000 0.313 61 D C 0.841 177.078 176.300 -0.105 0.000 1.225 61 D CA -0.297 53.389 54.000 -0.522 0.000 0.976 61 D CB 0.874 41.435 40.800 -0.397 0.000 1.443 61 D HN 0.323 nan 8.370 nan 0.000 0.515 62 G N -0.700 108.013 108.800 -0.145 0.000 2.422 62 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 62 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 62 G C 0.829 175.916 174.900 0.312 0.000 1.146 62 G CA 0.929 46.155 45.100 0.211 0.000 0.769 62 G HN 0.507 nan 8.290 nan 0.000 0.547 63 D N 1.005 121.534 120.400 0.216 0.000 2.144 63 D HA -0.106 4.535 4.640 0.001 0.000 0.200 63 D C 2.183 178.637 176.300 0.256 0.000 0.978 63 D CA 1.331 55.481 54.000 0.249 0.000 0.833 63 D CB -0.164 40.674 40.800 0.064 0.000 0.961 63 D HN 0.520 nan 8.370 nan 0.000 0.470 64 N N -0.105 118.703 118.700 0.179 0.000 2.280 64 N HA -0.031 4.710 4.740 0.001 0.000 0.192 64 N C 1.196 176.838 175.510 0.220 0.000 1.109 64 N CA 0.179 53.339 53.050 0.182 0.000 0.855 64 N CB 0.280 38.843 38.487 0.126 0.000 0.974 64 N HN 0.141 nan 8.380 nan 0.000 0.482 65 I N 0.104 120.825 120.570 0.252 0.000 3.565 65 I HA 0.176 4.346 4.170 0.001 0.000 0.287 65 I C 1.785 177.966 176.117 0.107 0.000 1.193 65 I CA 0.253 61.669 61.300 0.194 0.000 1.402 65 I CB -0.192 37.938 38.000 0.216 0.000 1.284 65 I HN 0.071 nan 8.210 nan 0.000 0.454 66 R N -0.016 120.529 120.500 0.075 0.000 2.323 66 R HA 0.026 4.366 4.340 0.001 0.000 0.198 66 R C 0.834 176.828 176.300 -0.511 0.000 0.988 66 R CA 0.719 56.682 56.100 -0.228 0.000 1.041 66 R CB 0.123 30.247 30.300 -0.294 0.000 0.926 66 R HN 0.218 nan 8.270 nan 0.000 0.476 67 F N -1.983 118.012 119.950 0.075 0.000 2.688 67 F HA 0.327 4.854 4.527 0.001 0.000 0.310 67 F C 1.426 177.258 175.800 0.053 0.000 1.098 67 F CA -0.347 57.690 58.000 0.061 0.000 1.228 67 F CB 1.101 40.138 39.000 0.061 0.000 1.042 67 F HN -0.041 nan 8.300 nan 0.000 0.557 68 G N -0.294 108.600 108.800 0.155 0.000 2.665 68 G HA2 0.102 4.063 3.960 0.001 0.000 0.204 68 G HA3 0.102 4.063 3.960 0.001 0.000 0.204 68 G C 0.853 175.793 174.900 0.068 0.000 1.883 68 G CA 0.001 45.174 45.100 0.121 0.000 0.734 68 G HN 0.017 nan 8.290 nan 0.000 0.811 69 L N 1.112 122.376 121.223 0.068 0.000 2.021 69 L HA 0.000 4.341 4.340 0.001 0.000 0.215 69 L C 1.085 177.955 176.870 0.000 0.000 1.074 69 L CA 1.972 56.836 54.840 0.039 0.000 0.760 69 L CB -0.467 41.623 42.059 0.052 0.000 0.889 69 L HN 0.244 nan 8.230 nan 0.000 0.433 70 N N -0.446 118.239 118.700 -0.026 0.000 2.321 70 N HA 0.041 4.782 4.740 0.001 0.000 0.242 70 N C 1.072 176.514 175.510 -0.114 0.000 1.141 70 N CA 0.306 53.308 53.050 -0.080 0.000 0.864 70 N CB 0.018 38.432 38.487 -0.121 0.000 1.100 70 N HN 0.578 nan 8.380 nan 0.000 0.510 71 K N 0.153 120.509 120.400 -0.073 0.000 2.360 71 K HA -0.102 4.218 4.320 0.001 0.000 0.201 71 K C 0.421 176.978 176.600 -0.071 0.000 1.046 71 K CA 1.213 57.450 56.287 -0.083 0.000 0.945 71 K CB 0.050 32.551 32.500 0.001 0.000 0.750 71 K HN 0.032 nan 8.250 nan 0.000 0.464 72 D N 1.174 121.538 120.400 -0.060 0.000 2.349 72 D HA -0.015 4.625 4.640 0.001 0.000 0.224 72 D C 0.441 176.695 176.300 -0.077 0.000 1.029 72 D CA 0.115 54.085 54.000 -0.050 0.000 0.879 72 D CB -0.042 40.738 40.800 -0.034 0.000 0.906 72 D HN 0.247 nan 8.370 nan 0.000 0.528 73 L N 0.090 121.239 121.223 -0.124 0.000 2.334 73 L HA 0.637 4.977 4.340 0.001 0.000 0.276 73 L C 1.055 177.774 176.870 -0.252 0.000 1.014 73 L CA -0.995 53.743 54.840 -0.171 0.000 0.815 73 L CB 2.216 44.154 42.059 -0.201 0.000 1.268 73 L HN -0.060 nan 8.230 nan 0.000 0.428 74 G N 0.541 109.199 108.800 -0.237 0.000 2.945 74 G HA2 0.372 4.332 3.960 0.001 0.000 0.156 74 G HA3 0.372 4.332 3.960 0.001 0.000 0.156 74 G C -0.216 174.319 174.900 -0.608 0.000 1.375 74 G CA -0.104 44.840 45.100 -0.259 0.000 1.039 74 G HN 0.461 nan 8.290 nan 0.000 0.586 75 F N 0.899 120.855 119.950 0.010 0.000 2.724 75 F HA 0.285 4.813 4.527 0.001 0.000 0.310 75 F C 1.611 177.435 175.800 0.039 0.000 1.107 75 F CA -0.344 57.669 58.000 0.021 0.000 1.218 75 F CB 0.447 39.456 39.000 0.014 0.000 1.042 75 F HN 0.275 nan 8.300 nan 0.000 0.540 76 S N -0.256 115.508 115.700 0.108 0.000 2.580 76 S HA -0.040 4.430 4.470 0.001 0.000 0.266 76 S C 1.441 176.091 174.600 0.083 0.000 1.354 76 S CA -0.232 58.021 58.200 0.088 0.000 1.008 76 S CB 1.005 64.230 63.200 0.040 0.000 0.898 76 S HN 0.489 nan 8.310 nan 0.000 0.555 77 E N 1.498 121.747 120.200 0.082 0.000 2.058 77 E HA -0.208 4.143 4.350 0.001 0.000 0.194 77 E C 2.184 178.768 176.600 -0.028 0.000 0.997 77 E CA 1.353 57.786 56.400 0.056 0.000 0.801 77 E CB -0.630 29.043 29.700 -0.045 0.000 0.746 77 E HN 0.855 nan 8.360 nan 0.000 0.450 78 A N 1.017 123.811 122.820 -0.044 0.000 1.902 78 A HA -0.209 4.112 4.320 0.001 0.000 0.217 78 A C 1.804 179.357 177.584 -0.050 0.000 1.181 78 A CA 1.893 53.895 52.037 -0.059 0.000 0.623 78 A CB -0.483 18.487 19.000 -0.050 0.000 0.818 78 A HN 0.270 nan 8.150 nan 0.000 0.443 79 D N -0.652 119.720 120.400 -0.047 0.000 2.178 79 D HA -0.074 4.566 4.640 0.001 0.000 0.202 79 D C 2.211 178.454 176.300 -0.095 0.000 0.974 79 D CA 0.889 54.839 54.000 -0.085 0.000 0.841 79 D CB -0.267 40.460 40.800 -0.121 0.000 0.953 79 D HN 0.444 nan 8.370 nan 0.000 0.478 80 R N 0.376 120.853 120.500 -0.037 0.000 2.092 80 R HA -0.018 4.323 4.340 0.001 0.000 0.231 80 R C 1.823 178.151 176.300 0.045 0.000 1.119 80 R CA 0.750 56.861 56.100 0.018 0.000 0.970 80 R CB -0.135 30.268 30.300 0.173 0.000 0.864 80 R HN 0.172 nan 8.270 nan 0.000 0.440 81 N N 0.975 119.689 118.700 0.022 0.000 2.069 81 N HA -0.202 4.538 4.740 0.001 0.000 0.191 81 N C 1.730 177.230 175.510 -0.018 0.000 1.031 81 N CA 1.331 54.379 53.050 -0.003 0.000 0.852 81 N CB -0.227 38.220 38.487 -0.067 0.000 1.018 81 N HN 0.216 nan 8.380 nan 0.000 0.423 82 E N 1.165 121.341 120.200 -0.040 0.000 2.150 82 E HA -0.106 4.245 4.350 0.001 0.000 0.193 82 E C 1.598 178.163 176.600 -0.058 0.000 0.985 82 E CA 0.835 57.206 56.400 -0.048 0.000 0.814 82 E CB -0.356 29.310 29.700 -0.057 0.000 0.752 82 E HN 0.280 nan 8.360 nan 0.000 0.466 83 N N -0.131 118.519 118.700 -0.082 0.000 2.069 83 N HA -0.138 4.602 4.740 0.001 0.000 0.191 83 N C 1.508 176.951 175.510 -0.112 0.000 1.031 83 N CA 1.732 54.704 53.050 -0.131 0.000 0.852 83 N CB -0.171 38.214 38.487 -0.171 0.000 1.018 83 N HN 0.161 nan 8.380 nan 0.000 0.423 84 I N 0.843 121.403 120.570 -0.017 0.000 2.315 84 I HA -0.123 4.047 4.170 0.001 0.000 0.248 84 I C 2.427 178.609 176.117 0.108 0.000 1.117 84 I CA 0.868 62.231 61.300 0.106 0.000 1.404 84 I CB -1.246 36.879 38.000 0.208 0.000 1.071 84 I HN 0.342 nan 8.210 nan 0.000 0.419 85 R N 1.145 121.666 120.500 0.035 0.000 2.083 85 R HA -0.166 4.175 4.340 0.001 0.000 0.237 85 R C 2.462 178.784 176.300 0.037 0.000 1.137 85 R CA 1.509 57.621 56.100 0.020 0.000 0.951 85 R CB -0.065 30.227 30.300 -0.012 0.000 0.851 85 R HN 0.279 nan 8.270 nan 0.000 0.434 86 R N 0.029 120.534 120.500 0.010 0.000 2.081 86 R HA -0.085 4.256 4.340 0.001 0.000 0.235 86 R C 2.418 178.746 176.300 0.046 0.000 1.131 86 R CA 1.656 57.763 56.100 0.013 0.000 0.960 86 R CB -0.395 29.892 30.300 -0.020 0.000 0.856 86 R HN 0.293 nan 8.270 nan 0.000 0.436 87 I N 0.797 121.374 120.570 0.011 0.000 2.208 87 I HA -0.284 3.887 4.170 0.001 0.000 0.245 87 I C 2.629 178.917 176.117 0.285 0.000 1.097 87 I CA 1.313 62.634 61.300 0.036 0.000 1.363 87 I CB -0.379 37.454 38.000 -0.279 0.000 1.051 87 I HN 0.201 nan 8.210 nan 0.000 0.413 88 A N 0.240 123.290 122.820 0.382 0.000 1.902 88 A HA -0.202 4.119 4.320 0.001 0.000 0.217 88 A C 2.245 180.025 177.584 0.326 0.000 1.181 88 A CA 1.524 53.862 52.037 0.500 0.000 0.623 88 A CB -0.429 18.724 19.000 0.254 0.000 0.818 88 A HN 0.354 nan 8.150 nan 0.000 0.443 89 E N -0.179 120.119 120.200 0.163 0.000 2.106 89 E HA -0.102 4.248 4.350 0.001 0.000 0.192 89 E C 2.181 178.852 176.600 0.117 0.000 0.984 89 E CA 1.263 57.709 56.400 0.076 0.000 0.806 89 E CB -0.431 29.291 29.700 0.036 0.000 0.750 89 E HN 0.426 nan 8.360 nan 0.000 0.458 90 V N 1.503 121.528 119.914 0.185 0.000 2.379 90 V HA -0.194 3.926 4.120 0.001 0.000 0.245 90 V C 2.460 178.795 176.094 0.402 0.000 1.044 90 V CA 1.613 64.066 62.300 0.255 0.000 1.036 90 V CB -0.789 31.197 31.823 0.272 0.000 0.664 90 V HN 0.223 nan 8.190 nan 0.000 0.453 91 A N 0.134 123.216 122.820 0.435 0.000 1.940 91 A HA -0.297 4.024 4.320 0.001 0.000 0.219 91 A C 2.329 180.198 177.584 0.476 0.000 1.176 91 A CA 2.320 54.672 52.037 0.525 0.000 0.631 91 A CB -0.525 18.846 19.000 0.618 0.000 0.814 91 A HN 0.560 nan 8.150 nan 0.000 0.446 92 K N -0.189 120.346 120.400 0.225 0.000 2.063 92 K HA -0.106 4.214 4.320 0.001 0.000 0.208 92 K C 1.844 178.464 176.600 0.033 0.000 1.048 92 K CA 1.491 57.712 56.287 -0.110 0.000 0.928 92 K CB -0.346 31.903 32.500 -0.418 0.000 0.713 92 K HN 0.484 nan 8.250 nan 0.000 0.442 93 L N -0.060 121.195 121.223 0.053 0.000 2.046 93 L HA -0.159 4.181 4.340 0.001 0.000 0.208 93 L C 2.345 179.182 176.870 -0.056 0.000 1.077 93 L CA 1.235 56.051 54.840 -0.039 0.000 0.747 93 L CB -0.491 41.502 42.059 -0.109 0.000 0.896 93 L HN 0.130 nan 8.230 nan 0.000 0.432 94 F N 0.125 120.130 119.950 0.092 0.000 2.134 94 F HA -0.224 4.303 4.527 0.001 0.000 0.299 94 F C 2.619 178.480 175.800 0.101 0.000 1.097 94 F CA 1.375 59.436 58.000 0.101 0.000 1.264 94 F CB -0.687 38.411 39.000 0.165 0.000 1.001 94 F HN 0.009 nan 8.300 nan 0.000 0.479 95 A N -0.394 122.609 122.820 0.304 0.000 1.902 95 A HA -0.269 4.052 4.320 0.001 0.000 0.217 95 A C 1.888 179.546 177.584 0.123 0.000 1.181 95 A CA 2.117 54.285 52.037 0.218 0.000 0.623 95 A CB -1.050 18.110 19.000 0.266 0.000 0.818 95 A HN 0.382 nan 8.150 nan 0.000 0.443 96 D N 0.028 120.473 120.400 0.075 0.000 2.178 96 D HA -0.141 4.499 4.640 0.001 0.000 0.201 96 D C 2.100 178.405 176.300 0.008 0.000 0.980 96 D CA 1.743 55.758 54.000 0.026 0.000 0.842 96 D CB -0.100 40.694 40.800 -0.011 0.000 0.948 96 D HN 0.473 nan 8.370 nan 0.000 0.472 97 S N -0.810 114.886 115.700 -0.006 0.000 2.603 97 S HA -0.105 4.366 4.470 0.001 0.000 0.229 97 S C 0.828 175.427 174.600 -0.002 0.000 0.972 97 S CA 0.618 58.799 58.200 -0.032 0.000 0.935 97 S CB -0.330 62.811 63.200 -0.098 0.000 0.769 97 S HN 0.322 nan 8.310 nan 0.000 0.536 98 N N 0.053 118.774 118.700 0.035 0.000 2.862 98 N HA -0.164 4.576 4.740 0.001 0.000 0.246 98 N C -0.749 174.794 175.510 0.055 0.000 1.111 98 N CA 0.886 53.954 53.050 0.030 0.000 0.688 98 N CB -1.667 36.809 38.487 -0.018 0.000 1.018 98 N HN 0.568 nan 8.380 nan 0.000 0.556 99 S N -0.476 115.308 115.700 0.140 0.000 2.638 99 S HA 0.756 5.226 4.470 0.001 0.000 0.302 99 S C -0.134 174.585 174.600 0.199 0.000 1.096 99 S CA -0.801 57.526 58.200 0.211 0.000 0.953 99 S CB 1.050 64.451 63.200 0.335 0.000 1.107 99 S HN 0.233 nan 8.310 nan 0.000 0.503 100 I N 2.935 123.612 120.570 0.179 0.000 2.301 100 I HA 0.378 4.548 4.170 0.001 0.000 0.292 100 I C 0.415 176.612 176.117 0.133 0.000 1.046 100 I CA -0.486 60.892 61.300 0.131 0.000 1.282 100 I CB 1.039 39.093 38.000 0.090 0.000 1.409 100 I HN 0.686 nan 8.210 nan 0.000 0.484 101 A N 8.388 131.299 122.820 0.151 0.000 2.320 101 A HA 0.695 5.015 4.320 0.001 0.000 0.287 101 A C -0.366 177.240 177.584 0.036 0.000 1.181 101 A CA -0.286 51.818 52.037 0.111 0.000 0.831 101 A CB 0.223 19.364 19.000 0.236 0.000 1.102 101 A HN 0.701 nan 8.150 nan 0.000 0.513 102 I N 2.686 123.227 120.570 -0.048 0.000 2.389 102 I HA 0.369 4.540 4.170 0.001 0.000 0.288 102 I C 0.292 176.316 176.117 -0.154 0.000 0.999 102 I CA -0.293 60.951 61.300 -0.093 0.000 1.129 102 I CB 2.311 40.249 38.000 -0.104 0.000 1.288 102 I HN 0.733 nan 8.210 nan 0.000 0.444 103 T N 0.945 115.375 114.554 -0.208 0.000 2.856 103 T HA 0.531 4.882 4.350 0.001 0.000 0.283 103 T C -0.160 174.264 174.700 -0.460 0.000 1.008 103 T CA -0.723 61.201 62.100 -0.293 0.000 0.997 103 T CB 1.678 70.296 68.868 -0.418 0.000 0.992 103 T HN 0.387 nan 8.240 nan 0.000 0.454 104 S N 2.316 117.616 115.700 -0.666 0.000 2.060 104 S HA 0.511 4.981 4.470 0.001 0.000 0.156 104 S C -1.314 172.723 174.600 -0.939 0.000 1.690 104 S CA -0.655 57.154 58.200 -0.651 0.000 1.238 104 S CB -0.582 62.313 63.200 -0.509 0.000 1.150 104 S HN 0.620 nan 8.310 nan 0.000 0.437 105 F N 0.301 120.081 119.950 -0.283 0.000 2.551 105 F HA 0.539 5.066 4.527 0.001 0.000 0.316 105 F C 1.400 177.183 175.800 -0.028 0.000 1.089 105 F CA -1.171 56.748 58.000 -0.136 0.000 0.915 105 F CB 0.767 39.681 39.000 -0.143 0.000 1.186 105 F HN 0.175 nan 8.300 nan 0.000 0.456 106 I N 0.954 121.639 120.570 0.191 0.000 2.145 106 I HA -0.318 3.852 4.170 0.001 0.000 0.244 106 I C 1.028 177.344 176.117 0.332 0.000 1.075 106 I CA 1.509 62.921 61.300 0.188 0.000 1.332 106 I CB -0.533 37.540 38.000 0.122 0.000 1.033 106 I HN 0.794 nan 8.210 nan 0.000 0.410 107 S N -0.366 115.540 115.700 0.343 0.000 3.356 107 S HA -0.124 4.347 4.470 0.001 0.000 0.376 107 S C -1.096 173.640 174.600 0.228 0.000 0.924 107 S CA 0.435 58.863 58.200 0.381 0.000 1.316 107 S CB -1.735 61.887 63.200 0.703 0.000 0.922 107 S HN 0.415 nan 8.310 nan 0.000 0.553 108 P HA -0.029 nan 4.420 nan 0.000 0.223 108 P C 0.076 177.054 177.300 -0.536 0.000 1.151 108 P CA 1.000 63.934 63.100 -0.276 0.000 0.787 108 P CB -0.085 31.409 31.700 -0.344 0.000 0.788 109 Y N 0.180 120.444 120.300 -0.060 0.000 2.326 109 Y HA 0.321 4.871 4.550 0.001 0.000 0.337 109 Y C 2.101 177.937 175.900 -0.106 0.000 1.023 109 Y CA -0.613 57.432 58.100 -0.091 0.000 1.143 109 Y CB 0.572 39.004 38.460 -0.047 0.000 1.183 109 Y HN -0.239 nan 8.280 nan 0.000 0.485 110 R N 2.915 123.420 120.500 0.007 0.000 2.091 110 R HA -0.218 4.122 4.340 0.001 0.000 0.238 110 R C 1.944 178.225 176.300 -0.031 0.000 1.136 110 R CA 2.260 58.329 56.100 -0.051 0.000 0.959 110 R CB 0.053 30.309 30.300 -0.075 0.000 0.856 110 R HN 0.841 nan 8.270 nan 0.000 0.437 111 K N -0.434 119.966 120.400 0.001 0.000 2.097 111 K HA -0.148 4.172 4.320 0.001 0.000 0.206 111 K C 1.139 177.706 176.600 -0.055 0.000 1.049 111 K CA 1.869 58.130 56.287 -0.042 0.000 0.933 111 K CB -0.102 32.364 32.500 -0.057 0.000 0.717 111 K HN 0.147 nan 8.250 nan 0.000 0.442 112 D N 1.152 121.551 120.400 -0.002 0.000 2.149 112 D HA -0.055 4.585 4.640 0.001 0.000 0.201 112 D C 2.061 178.293 176.300 -0.114 0.000 0.972 112 D CA 0.879 54.866 54.000 -0.021 0.000 0.835 112 D CB -0.055 40.795 40.800 0.084 0.000 0.966 112 D HN 0.305 nan 8.370 nan 0.000 0.476 113 R N 0.657 121.089 120.500 -0.114 0.000 2.115 113 R HA -0.087 4.254 4.340 0.001 0.000 0.230 113 R C 1.492 177.582 176.300 -0.349 0.000 1.111 113 R CA 0.932 56.871 56.100 -0.269 0.000 0.976 113 R CB -0.021 30.195 30.300 -0.140 0.000 0.870 113 R HN 0.121 nan 8.270 nan 0.000 0.445 114 D N -0.315 119.946 120.400 -0.231 0.000 2.149 114 D HA -0.080 4.560 4.640 0.001 0.000 0.201 114 D C 1.739 177.875 176.300 -0.274 0.000 0.972 114 D CA 1.274 55.131 54.000 -0.238 0.000 0.835 114 D CB -0.278 40.434 40.800 -0.147 0.000 0.966 114 D HN 0.079 nan 8.370 nan 0.000 0.476 115 T N 0.518 114.937 114.554 -0.224 0.000 2.746 115 T HA -0.117 4.233 4.350 0.001 0.000 0.267 115 T C 1.995 176.534 174.700 -0.269 0.000 1.039 115 T CA 1.462 63.444 62.100 -0.198 0.000 1.142 115 T CB -0.283 68.505 68.868 -0.135 0.000 0.866 115 T HN 0.185 nan 8.240 nan 0.000 0.444 116 A N 1.717 124.307 122.820 -0.383 0.000 1.902 116 A HA -0.138 4.182 4.320 0.001 0.000 0.217 116 A C 2.286 179.405 177.584 -0.776 0.000 1.181 116 A CA 1.926 53.675 52.037 -0.479 0.000 0.623 116 A CB -0.611 17.914 19.000 -0.791 0.000 0.818 116 A HN 0.449 nan 8.150 nan 0.000 0.443 117 R N -0.555 119.196 120.500 -1.248 0.000 2.073 117 R HA -0.212 4.128 4.340 0.001 0.000 0.234 117 R C 2.430 178.403 176.300 -0.544 0.000 1.134 117 R CA 1.943 57.176 56.100 -1.444 0.000 0.952 117 R CB -0.378 29.345 30.300 -0.961 0.000 0.850 117 R HN 0.698 nan 8.270 nan 0.000 0.433 118 Q N 0.532 120.120 119.800 -0.353 0.000 2.084 118 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 118 Q C 2.189 178.114 176.000 -0.124 0.000 0.978 118 Q CA 1.995 57.687 55.803 -0.185 0.000 0.844 118 Q CB -0.158 28.488 28.738 -0.153 0.000 0.898 118 Q HN 0.502 nan 8.270 nan 0.000 0.426 119 L N -2.331 118.817 121.223 -0.124 0.000 2.275 119 L HA -0.071 4.270 4.340 0.001 0.000 0.215 119 L C 1.964 178.781 176.870 -0.088 0.000 1.119 119 L CA 1.628 56.414 54.840 -0.090 0.000 0.790 119 L CB -0.773 41.233 42.059 -0.088 0.000 0.919 119 L HN 0.173 nan 8.230 nan 0.000 0.443 120 H N 0.671 119.679 119.070 -0.102 0.000 2.343 120 H HA 0.037 4.593 4.556 0.001 0.000 0.303 120 H C 1.747 177.082 175.328 0.011 0.000 1.068 120 H CA 1.773 57.825 56.048 0.006 0.000 1.359 120 H CB 0.283 30.113 29.762 0.114 0.000 1.402 120 H HN 0.562 nan 8.280 nan 0.000 0.515 121 E N 1.288 121.547 120.200 0.099 0.000 2.274 121 E HA -0.029 4.322 4.350 0.001 0.000 0.194 121 E C 0.874 177.487 176.600 0.022 0.000 0.996 121 E CA 0.115 56.560 56.400 0.075 0.000 0.840 121 E CB 0.236 29.962 29.700 0.043 0.000 0.772 121 E HN 0.163 nan 8.360 nan 0.000 0.491 122 V N -0.183 119.725 119.914 -0.010 0.000 2.740 122 V HA 0.295 4.415 4.120 0.001 0.000 0.303 122 V C 0.124 176.205 176.094 -0.023 0.000 1.054 122 V CA -0.590 61.694 62.300 -0.027 0.000 1.106 122 V CB 0.970 32.769 31.823 -0.040 0.000 0.957 122 V HN 0.032 nan 8.190 nan 0.000 0.486 123 A N 4.492 127.292 122.820 -0.033 0.000 2.366 123 A HA 0.632 4.953 4.320 0.001 0.000 0.322 123 A C 0.716 178.281 177.584 -0.031 0.000 1.397 123 A CA 0.068 52.086 52.037 -0.032 0.000 0.984 123 A CB -0.515 18.455 19.000 -0.050 0.000 1.149 123 A HN 1.352 nan 8.150 nan 0.000 0.540 124 T N 1.029 115.567 114.554 -0.027 0.000 2.904 124 T HA 0.489 4.839 4.350 0.001 0.000 0.290 124 T C -2.600 172.086 174.700 -0.024 0.000 1.018 124 T CA -1.755 60.328 62.100 -0.027 0.000 1.075 124 T CB 0.271 69.121 68.868 -0.029 0.000 0.986 124 T HN 0.350 nan 8.240 nan 0.000 0.523 125 P HA 0.184 nan 4.420 nan 0.000 0.257 125 P C 1.131 178.420 177.300 -0.017 0.000 1.162 125 P CA 1.537 64.625 63.100 -0.020 0.000 0.762 125 P CB -0.231 31.457 31.700 -0.020 0.000 0.753 126 G N 1.540 110.331 108.800 -0.015 0.000 2.213 126 G HA2 -0.168 3.793 3.960 0.001 0.000 0.226 126 G HA3 -0.168 3.793 3.960 0.001 0.000 0.226 126 G C 0.099 174.994 174.900 -0.009 0.000 0.992 126 G CA -0.357 44.736 45.100 -0.012 0.000 0.632 126 G HN 0.522 nan 8.290 nan 0.000 0.511 127 E N -0.203 119.991 120.200 -0.010 0.000 2.244 127 E HA 0.553 4.904 4.350 0.001 0.000 0.266 127 E C 0.275 176.872 176.600 -0.007 0.000 0.914 127 E CA -0.695 55.702 56.400 -0.004 0.000 0.794 127 E CB 1.411 31.109 29.700 -0.004 0.000 1.210 127 E HN 0.117 nan 8.360 nan 0.000 0.414 128 E N 0.086 120.286 120.200 0.000 0.000 2.476 128 E HA 0.089 4.439 4.350 0.001 0.000 0.199 128 E C 0.340 176.925 176.600 -0.024 0.000 1.021 128 E CA 0.228 56.622 56.400 -0.009 0.000 0.907 128 E CB 0.886 30.588 29.700 0.003 0.000 0.974 128 E HN 0.351 nan 8.360 nan 0.000 0.489 129 T N -1.087 113.464 114.554 -0.005 0.000 2.868 129 T HA 0.601 4.952 4.350 0.001 0.000 0.306 129 T C 0.047 174.758 174.700 0.018 0.000 1.224 129 T CA -0.310 61.783 62.100 -0.012 0.000 1.012 129 T CB 1.636 70.539 68.868 0.059 0.000 1.221 129 T HN 0.039 nan 8.240 nan 0.000 0.499 130 G N 1.316 110.129 108.800 0.022 0.000 2.509 130 G HA2 0.656 4.616 3.960 0.001 0.000 0.269 130 G HA3 0.656 4.616 3.960 0.001 0.000 0.269 130 G C -0.975 173.996 174.900 0.119 0.000 1.416 130 G CA -0.710 44.423 45.100 0.056 0.000 1.052 130 G HN 0.755 nan 8.290 nan 0.000 0.542 131 L N 0.663 121.977 121.223 0.151 0.000 2.346 131 L HA 0.371 4.711 4.340 0.001 0.000 0.276 131 L C -2.292 174.730 176.870 0.253 0.000 1.006 131 L CA -1.790 53.166 54.840 0.195 0.000 0.817 131 L CB 2.658 44.841 42.059 0.207 0.000 1.272 131 L HN 0.247 nan 8.230 nan 0.000 0.421 132 P HA 0.078 nan 4.420 nan 0.000 0.268 132 P C -1.280 176.144 177.300 0.207 0.000 1.205 132 P CA 0.103 63.304 63.100 0.169 0.000 0.771 132 P CB 0.364 32.001 31.700 -0.106 0.000 0.858 133 F N 3.484 123.463 119.950 0.049 0.000 2.553 133 F HA 0.389 4.917 4.527 0.001 0.000 0.335 133 F C -1.140 174.688 175.800 0.045 0.000 1.148 133 F CA -0.797 57.178 58.000 -0.042 0.000 0.963 133 F CB 1.120 40.042 39.000 -0.130 0.000 1.217 133 F HN -0.072 nan 8.300 nan 0.000 0.441 134 V N 5.941 125.743 119.914 -0.187 0.000 2.311 134 V HA 0.232 4.352 4.120 0.001 0.000 0.275 134 V C -0.099 175.881 176.094 -0.190 0.000 1.022 134 V CA -0.660 61.612 62.300 -0.045 0.000 0.830 134 V CB 1.121 33.006 31.823 0.103 0.000 1.012 134 V HN 0.724 nan 8.190 nan 0.000 0.452 135 E N 4.140 124.281 120.200 -0.097 0.000 2.229 135 E HA 0.480 4.831 4.350 0.001 0.000 0.283 135 E C -1.255 175.372 176.600 0.045 0.000 1.030 135 E CA -0.385 56.014 56.400 -0.001 0.000 0.836 135 E CB 1.493 31.269 29.700 0.127 0.000 1.068 135 E HN 0.486 nan 8.360 nan 0.000 0.401 136 V N 5.962 125.941 119.914 0.108 0.000 2.376 136 V HA 0.089 4.209 4.120 0.001 0.000 0.287 136 V C -0.844 175.396 176.094 0.243 0.000 1.015 136 V CA -0.889 61.483 62.300 0.121 0.000 0.834 136 V CB 0.800 32.663 31.823 0.068 0.000 1.001 136 V HN 0.612 nan 8.190 nan 0.000 0.428 137 Y N 5.855 126.220 120.300 0.109 0.000 2.539 137 Y HA 0.433 4.984 4.550 0.001 0.000 0.352 137 Y C -0.010 175.990 175.900 0.167 0.000 1.004 137 Y CA -1.002 57.184 58.100 0.144 0.000 1.278 137 Y CB 1.130 39.637 38.460 0.079 0.000 1.136 137 Y HN 0.390 nan 8.280 nan 0.000 0.528 138 V N 7.408 127.457 119.914 0.224 0.000 2.322 138 V HA 0.096 4.216 4.120 0.001 0.000 0.258 138 V C -0.178 175.819 176.094 -0.160 0.000 1.074 138 V CA -0.475 61.828 62.300 0.004 0.000 0.909 138 V CB 0.402 32.240 31.823 0.026 0.000 1.090 138 V HN 0.633 nan 8.190 nan 0.000 0.486 139 D N 4.788 124.953 120.400 -0.391 0.000 2.329 139 D HA 0.521 5.161 4.640 0.001 0.000 0.232 139 D C -0.426 175.795 176.300 -0.132 0.000 1.088 139 D CA -0.077 53.617 54.000 -0.511 0.000 0.835 139 D CB 1.737 42.092 40.800 -0.742 0.000 1.078 139 D HN 0.433 nan 8.370 nan 0.000 0.495 140 V N 1.524 121.346 119.914 -0.153 0.000 3.078 140 V HA 0.794 4.914 4.120 0.001 0.000 0.311 140 V C -2.781 173.127 176.094 -0.309 0.000 1.138 140 V CA -2.214 59.910 62.300 -0.294 0.000 1.007 140 V CB 1.660 33.335 31.823 -0.247 0.000 1.045 140 V HN 0.312 nan 8.190 nan 0.000 0.432 141 P HA 0.283 nan 4.420 nan 0.000 0.274 141 P C 0.807 177.966 177.300 -0.235 0.000 1.231 141 P CA -0.120 62.810 63.100 -0.283 0.000 0.790 141 P CB 1.382 32.882 31.700 -0.332 0.000 0.951 142 V N 1.598 121.424 119.914 -0.147 0.000 2.490 142 V HA -0.252 3.868 4.120 0.001 0.000 0.250 142 V C 1.658 177.593 176.094 -0.265 0.000 1.061 142 V CA 2.090 64.290 62.300 -0.167 0.000 1.064 142 V CB -0.910 30.885 31.823 -0.047 0.000 0.670 142 V HN 0.489 nan 8.190 nan 0.000 0.461 143 E N -0.283 119.793 120.200 -0.207 0.000 2.153 143 E HA -0.151 4.200 4.350 0.001 0.000 0.194 143 E C 2.061 178.526 176.600 -0.226 0.000 0.988 143 E CA 1.443 57.724 56.400 -0.198 0.000 0.811 143 E CB -0.420 29.197 29.700 -0.138 0.000 0.746 143 E HN 0.522 nan 8.360 nan 0.000 0.466 144 V N 0.656 120.418 119.914 -0.253 0.000 2.379 144 V HA -0.191 3.929 4.120 0.001 0.000 0.245 144 V C 2.173 178.132 176.094 -0.226 0.000 1.044 144 V CA 1.636 63.800 62.300 -0.227 0.000 1.036 144 V CB -0.735 30.910 31.823 -0.297 0.000 0.664 144 V HN 0.345 nan 8.190 nan 0.000 0.453 145 A N -0.371 122.279 122.820 -0.285 0.000 1.978 145 A HA -0.247 4.073 4.320 0.001 0.000 0.220 145 A C 2.102 179.412 177.584 -0.457 0.000 1.170 145 A CA 1.817 53.677 52.037 -0.295 0.000 0.636 145 A CB -0.465 18.364 19.000 -0.285 0.000 0.810 145 A HN 0.635 nan 8.150 nan 0.000 0.448 146 E N -0.363 119.467 120.200 -0.616 0.000 2.338 146 E HA -0.191 4.159 4.350 0.001 0.000 0.197 146 E C 1.912 178.383 176.600 -0.215 0.000 1.007 146 E CA 1.070 57.159 56.400 -0.518 0.000 0.849 146 E CB -0.100 29.347 29.700 -0.422 0.000 0.774 146 E HN 0.973 nan 8.360 nan 0.000 0.506 147 Q N 0.397 120.093 119.800 -0.173 0.000 2.360 147 Q HA 0.065 4.405 4.340 0.001 0.000 0.202 147 Q C 0.659 176.620 176.000 -0.064 0.000 0.915 147 Q CA 0.119 55.863 55.803 -0.097 0.000 0.943 147 Q CB 0.349 29.035 28.738 -0.086 0.000 1.064 147 Q HN -0.016 nan 8.270 nan 0.000 0.511 148 R N 0.939 121.401 120.500 -0.063 0.000 3.135 148 R HA 0.191 4.531 4.340 0.001 0.000 0.343 148 R C -1.077 175.237 176.300 0.024 0.000 1.227 148 R CA -0.139 55.948 56.100 -0.020 0.000 1.227 148 R CB 0.487 30.776 30.300 -0.018 0.000 1.436 148 R HN 0.058 nan 8.270 nan 0.000 0.595 149 D N 0.794 121.208 120.400 0.024 0.000 2.795 149 D HA 0.157 4.798 4.640 0.001 0.000 0.335 149 D C -1.258 175.060 176.300 0.030 0.000 1.262 149 D CA -2.074 51.968 54.000 0.070 0.000 0.885 149 D CB 1.058 41.925 40.800 0.111 0.000 1.047 149 D HN 0.064 nan 8.370 nan 0.000 0.500 150 P HA -0.141 nan 4.420 nan 0.000 0.218 150 P C 0.914 178.214 177.300 0.000 0.000 1.148 150 P CA 0.707 63.809 63.100 0.004 0.000 0.822 150 P CB 0.451 32.151 31.700 0.000 0.000 0.784 151 K N -1.059 119.344 120.400 0.005 0.000 2.444 151 K HA 0.152 4.473 4.320 0.001 0.000 0.193 151 K C 1.333 177.918 176.600 -0.026 0.000 1.024 151 K CA 0.686 56.969 56.287 -0.007 0.000 1.077 151 K CB -0.614 31.886 32.500 -0.001 0.000 0.833 151 K HN 0.268 nan 8.250 nan 0.000 0.517 152 G N 2.181 110.969 108.800 -0.020 0.000 2.221 152 G HA2 -0.271 3.689 3.960 0.001 0.000 0.265 152 G HA3 -0.271 3.689 3.960 0.001 0.000 0.265 152 G C 0.781 175.614 174.900 -0.112 0.000 1.041 152 G CA 0.400 45.475 45.100 -0.042 0.000 0.807 152 G HN 0.303 nan 8.290 nan 0.000 0.502 153 L N -1.971 119.160 121.223 -0.154 0.000 2.093 153 L HA -0.054 4.286 4.340 0.001 0.000 0.208 153 L C 2.562 178.987 176.870 -0.741 0.000 1.085 153 L CA 1.448 56.041 54.840 -0.411 0.000 0.755 153 L CB -0.439 41.408 42.059 -0.354 0.000 0.904 153 L HN 0.360 nan 8.230 nan 0.000 0.435 154 Y N 0.321 120.333 120.300 -0.481 0.000 2.242 154 Y HA -0.231 4.320 4.550 0.001 0.000 0.291 154 Y C 2.741 178.456 175.900 -0.308 0.000 1.137 154 Y CA 1.431 59.267 58.100 -0.440 0.000 1.181 154 Y CB -0.201 38.156 38.460 -0.171 0.000 0.989 154 Y HN 0.093 nan 8.280 nan 0.000 0.527 155 K N 0.912 121.266 120.400 -0.076 0.000 2.002 155 K HA -0.218 4.102 4.320 0.001 0.000 0.209 155 K C 1.887 178.414 176.600 -0.122 0.000 1.048 155 K CA 1.726 57.970 56.287 -0.072 0.000 0.930 155 K CB -0.127 32.342 32.500 -0.053 0.000 0.714 155 K HN 0.198 nan 8.250 nan 0.000 0.438 156 K N 0.070 120.362 120.400 -0.179 0.000 2.097 156 K HA -0.125 4.196 4.320 0.001 0.000 0.206 156 K C 2.130 178.608 176.600 -0.203 0.000 1.049 156 K CA 1.226 57.408 56.287 -0.175 0.000 0.933 156 K CB -0.139 32.250 32.500 -0.185 0.000 0.717 156 K HN 0.249 nan 8.250 nan 0.000 0.442 157 A N 1.543 124.154 122.820 -0.348 0.000 1.877 157 A HA -0.158 4.163 4.320 0.001 0.000 0.216 157 A C 1.990 179.510 177.584 -0.106 0.000 1.186 157 A CA 1.248 53.117 52.037 -0.281 0.000 0.620 157 A CB -0.345 18.333 19.000 -0.537 0.000 0.822 157 A HN 0.195 nan 8.150 nan 0.000 0.443 158 R N -0.339 120.112 120.500 -0.083 0.000 2.189 158 R HA -0.077 4.263 4.340 0.001 0.000 0.223 158 R C 1.424 177.709 176.300 -0.025 0.000 1.092 158 R CA 1.343 57.429 56.100 -0.024 0.000 0.989 158 R CB -0.162 30.134 30.300 -0.007 0.000 0.876 158 R HN 0.663 nan 8.270 nan 0.000 0.457 159 E N -0.810 119.363 120.200 -0.044 0.000 2.478 159 E HA 0.062 4.412 4.350 0.001 0.000 0.194 159 E C 0.825 177.410 176.600 -0.025 0.000 1.045 159 E CA 0.346 56.727 56.400 -0.032 0.000 0.868 159 E CB 0.649 30.326 29.700 -0.038 0.000 0.885 159 E HN 0.485 nan 8.360 nan 0.000 0.505 160 G N 0.684 109.467 108.800 -0.028 0.000 2.176 160 G HA2 -0.301 3.660 3.960 0.001 0.000 0.253 160 G HA3 -0.301 3.660 3.960 0.001 0.000 0.253 160 G C 1.060 175.950 174.900 -0.017 0.000 0.979 160 G CA 0.389 45.481 45.100 -0.013 0.000 0.641 160 G HN 0.228 nan 8.290 nan 0.000 0.530 161 V N 0.228 120.119 119.914 -0.037 0.000 2.453 161 V HA 0.169 4.289 4.120 0.001 0.000 0.247 161 V C 1.546 177.621 176.094 -0.032 0.000 1.048 161 V CA 1.815 64.094 62.300 -0.035 0.000 1.049 161 V CB -0.098 31.695 31.823 -0.049 0.000 0.672 161 V HN 0.486 nan 8.190 nan 0.000 0.457 162 I N 0.584 121.122 120.570 -0.054 0.000 2.355 162 I HA 0.282 4.453 4.170 0.001 0.000 0.288 162 I C 0.057 176.188 176.117 0.023 0.000 0.999 162 I CA -0.327 60.957 61.300 -0.026 0.000 1.163 162 I CB 1.401 39.355 38.000 -0.076 0.000 1.316 162 I HN 0.081 nan 8.210 nan 0.000 0.454 163 K N 4.785 125.215 120.400 0.050 0.000 2.107 163 K HA 0.191 4.512 4.320 0.001 0.000 0.251 163 K C 0.208 176.871 176.600 0.105 0.000 1.012 163 K CA -0.519 55.809 56.287 0.070 0.000 0.920 163 K CB 0.430 32.968 32.500 0.062 0.000 1.033 163 K HN 0.706 nan 8.250 nan 0.000 0.478 164 E N 0.370 120.633 120.200 0.105 0.000 2.183 164 E HA -0.285 4.065 4.350 0.001 0.000 0.196 164 E C -1.148 175.512 176.600 0.099 0.000 1.364 164 E CA 0.258 56.722 56.400 0.106 0.000 0.700 164 E CB -1.656 28.108 29.700 0.107 0.000 1.106 164 E HN 0.362 nan 8.360 nan 0.000 0.347 165 F N 1.727 121.654 119.950 -0.039 0.000 2.405 165 F HA 0.229 4.757 4.527 0.001 0.000 0.355 165 F C 0.570 176.330 175.800 -0.066 0.000 1.121 165 F CA -0.429 57.508 58.000 -0.105 0.000 1.112 165 F CB 1.246 40.144 39.000 -0.169 0.000 1.126 165 F HN 0.022 nan 8.300 nan 0.000 0.481 166 T N 5.224 119.434 114.554 -0.572 0.000 2.849 166 T HA 0.315 4.666 4.350 0.001 0.000 0.289 166 T C 1.030 175.696 174.700 -0.056 0.000 1.010 166 T CA 1.417 63.352 62.100 -0.274 0.000 1.161 166 T CB 0.037 68.713 68.868 -0.320 0.000 0.989 166 T HN 1.124 nan 8.240 nan 0.000 0.523 167 G N 2.621 111.478 108.800 0.094 0.000 2.217 167 G HA2 -0.228 3.732 3.960 0.001 0.000 0.246 167 G HA3 -0.228 3.732 3.960 0.001 0.000 0.246 167 G C 0.690 175.723 174.900 0.222 0.000 0.990 167 G CA 0.209 45.422 45.100 0.189 0.000 0.627 167 G HN 0.612 nan 8.290 nan 0.000 0.522 168 I N 0.371 121.085 120.570 0.239 0.000 3.873 168 I HA 0.217 4.387 4.170 0.001 0.000 0.284 168 I C 1.916 178.119 176.117 0.144 0.000 1.186 168 I CA 1.955 63.382 61.300 0.211 0.000 1.362 168 I CB -0.019 38.140 38.000 0.264 0.000 1.432 168 I HN 0.597 nan 8.210 nan 0.000 0.454 169 S N -0.217 115.571 115.700 0.146 0.000 3.009 169 S HA 0.728 5.198 4.470 0.001 0.000 0.254 169 S C 0.197 174.852 174.600 0.092 0.000 1.004 169 S CA -0.204 58.060 58.200 0.107 0.000 1.119 169 S CB 0.735 63.996 63.200 0.102 0.000 1.075 169 S HN 0.246 nan 8.310 nan 0.000 0.618 170 A N 2.006 124.874 122.820 0.079 0.000 2.594 170 A HA 0.880 5.200 4.320 0.001 0.000 0.295 170 A C -3.304 174.299 177.584 0.031 0.000 1.071 170 A CA -1.555 50.516 52.037 0.057 0.000 0.685 170 A CB 1.168 20.193 19.000 0.042 0.000 1.285 170 A HN 0.147 nan 8.150 nan 0.000 0.405 171 P HA 0.374 nan 4.420 nan 0.000 0.281 171 P C -1.544 175.709 177.300 -0.079 0.000 1.249 171 P CA -0.118 62.973 63.100 -0.015 0.000 0.810 171 P CB 0.832 32.525 31.700 -0.011 0.000 1.008 172 Y N 0.813 121.049 120.300 -0.107 0.000 2.345 172 Y HA 0.265 4.815 4.550 0.001 0.000 0.331 172 Y C -0.066 175.769 175.900 -0.108 0.000 0.959 172 Y CA -0.645 57.379 58.100 -0.127 0.000 1.204 172 Y CB 1.235 39.664 38.460 -0.050 0.000 1.135 172 Y HN 0.305 nan 8.280 nan 0.000 0.477 173 E N 5.339 125.074 120.200 -0.776 0.000 1.996 173 E HA 0.432 4.782 4.350 0.001 0.000 0.280 173 E C -0.392 175.767 176.600 -0.735 0.000 1.092 173 E CA -0.540 55.546 56.400 -0.524 0.000 0.862 173 E CB 0.666 30.169 29.700 -0.329 0.000 1.066 173 E HN 0.752 nan 8.360 nan 0.000 0.396 174 A N 5.279 127.816 122.820 -0.471 0.000 2.511 174 A HA 0.181 4.502 4.320 0.001 0.000 0.242 174 A C -2.105 175.186 177.584 -0.488 0.000 1.069 174 A CA -1.087 50.659 52.037 -0.485 0.000 0.763 174 A CB -0.181 18.719 19.000 -0.166 0.000 1.001 174 A HN 0.350 nan 8.150 nan 0.000 0.498 175 P HA 0.183 nan 4.420 nan 0.000 0.263 175 P C 0.561 177.716 177.300 -0.242 0.000 1.195 175 P CA 0.679 63.560 63.100 -0.366 0.000 0.762 175 P CB 1.123 32.623 31.700 -0.335 0.000 0.799 176 A N 4.090 126.826 122.820 -0.141 0.000 1.935 176 A HA 0.003 4.324 4.320 0.001 0.000 0.214 176 A C 0.877 178.434 177.584 -0.045 0.000 1.178 176 A CA 1.043 53.031 52.037 -0.081 0.000 0.640 176 A CB -0.154 18.811 19.000 -0.059 0.000 0.825 176 A HN 0.508 nan 8.150 nan 0.000 0.447 177 N N 0.645 119.322 118.700 -0.038 0.000 2.679 177 N HA 0.231 4.971 4.740 0.001 0.000 0.302 177 N C -2.977 172.535 175.510 0.003 0.000 1.941 177 N CA -0.696 52.349 53.050 -0.007 0.000 0.875 177 N CB 0.950 39.437 38.487 -0.001 0.000 1.278 177 N HN 0.386 nan 8.380 nan 0.000 0.490 178 P HA 0.248 nan 4.420 nan 0.000 0.274 178 P C 0.525 177.811 177.300 -0.025 0.000 1.237 178 P CA -0.099 63.015 63.100 0.023 0.000 0.793 178 P CB 1.826 33.572 31.700 0.077 0.000 0.977 179 E N 0.012 120.154 120.200 -0.097 0.000 2.110 179 E HA -0.030 4.321 4.350 0.001 0.000 0.193 179 E C 0.234 176.570 176.600 -0.440 0.000 0.988 179 E CA 1.192 57.380 56.400 -0.353 0.000 0.804 179 E CB -0.161 29.208 29.700 -0.553 0.000 0.745 179 E HN 0.240 nan 8.360 nan 0.000 0.458 180 V N -0.059 119.727 119.914 -0.214 0.000 2.686 180 V HA 0.247 4.367 4.120 0.001 0.000 0.306 180 V C -0.959 175.203 176.094 0.113 0.000 1.065 180 V CA -0.891 61.361 62.300 -0.080 0.000 0.894 180 V CB 1.802 33.579 31.823 -0.077 0.000 1.004 180 V HN 0.174 nan 8.190 nan 0.000 0.424 181 H N 3.887 122.967 119.070 0.017 0.000 2.685 181 H HA 0.684 5.240 4.556 0.001 0.000 0.307 181 H C -0.940 174.373 175.328 -0.025 0.000 1.017 181 H CA -0.716 55.359 56.048 0.045 0.000 1.237 181 H CB 1.819 31.629 29.762 0.080 0.000 1.409 181 H HN 0.636 nan 8.280 nan 0.000 0.488 182 V N 3.053 122.993 119.914 0.045 0.000 2.370 182 V HA 0.396 4.516 4.120 0.001 0.000 0.283 182 V C -0.213 175.777 176.094 -0.173 0.000 1.023 182 V CA -0.935 61.307 62.300 -0.097 0.000 0.857 182 V CB 1.249 33.052 31.823 -0.033 0.000 0.985 182 V HN 0.697 nan 8.190 nan 0.000 0.443 183 K N 3.994 124.242 120.400 -0.254 0.000 2.206 183 K HA 0.274 4.594 4.320 0.001 0.000 0.268 183 K C 0.135 176.659 176.600 -0.127 0.000 1.111 183 K CA -0.027 56.155 56.287 -0.176 0.000 0.955 183 K CB 0.112 32.431 32.500 -0.303 0.000 1.406 183 K HN 0.752 nan 8.250 nan 0.000 0.427 184 N N 3.521 122.248 118.700 0.046 0.000 3.111 184 N HA 0.006 4.746 4.740 0.001 0.000 0.302 184 N C -1.656 173.948 175.510 0.156 0.000 1.317 184 N CA -0.197 52.880 53.050 0.045 0.000 1.151 184 N CB -0.159 38.338 38.487 0.017 0.000 1.456 184 N HN 0.406 nan 8.380 nan 0.000 0.547 185 Y N -2.929 117.321 120.300 -0.083 0.000 2.552 185 Y HA 0.396 4.947 4.550 0.001 0.000 0.337 185 Y C -0.149 175.714 175.900 -0.062 0.000 1.094 185 Y CA -1.281 56.778 58.100 -0.069 0.000 1.028 185 Y CB 0.776 39.194 38.460 -0.070 0.000 1.321 185 Y HN 0.089 nan 8.280 nan 0.000 0.456 186 E N 1.292 121.464 120.200 -0.047 0.000 2.476 186 E HA -0.243 4.108 4.350 0.001 0.000 0.251 186 E C -1.339 175.173 176.600 -0.147 0.000 1.130 186 E CA 0.965 57.301 56.400 -0.106 0.000 0.736 186 E CB -0.994 28.613 29.700 -0.155 0.000 1.298 186 E HN 0.559 nan 8.360 nan 0.000 0.400 187 L N -0.831 120.326 121.223 -0.109 0.000 2.639 187 L HA 0.432 4.773 4.340 0.001 0.000 0.264 187 L C -2.763 174.071 176.870 -0.061 0.000 0.948 187 L CA -1.651 53.127 54.840 -0.103 0.000 0.912 187 L CB 1.556 43.531 42.059 -0.141 0.000 1.294 187 L HN -0.280 nan 8.230 nan 0.000 0.412 188 P HA 0.176 nan 4.420 nan 0.000 0.269 188 P C 0.963 178.245 177.300 -0.030 0.000 1.215 188 P CA -0.431 62.650 63.100 -0.033 0.000 0.780 188 P CB 0.897 32.581 31.700 -0.027 0.000 0.898 189 V N 1.508 121.408 119.914 -0.023 0.000 2.392 189 V HA -0.276 3.844 4.120 0.001 0.000 0.249 189 V C 2.246 178.333 176.094 -0.013 0.000 1.059 189 V CA 1.857 64.146 62.300 -0.020 0.000 1.051 189 V CB -0.980 30.831 31.823 -0.019 0.000 0.658 189 V HN 0.609 nan 8.190 nan 0.000 0.455 190 Q N -0.644 119.151 119.800 -0.008 0.000 2.226 190 Q HA -0.233 4.107 4.340 0.001 0.000 0.204 190 Q C 1.908 177.905 176.000 -0.005 0.000 0.975 190 Q CA 1.644 57.448 55.803 0.001 0.000 0.866 190 Q CB -0.217 28.524 28.738 0.005 0.000 0.915 190 Q HN 0.670 nan 8.270 nan 0.000 0.440 191 D N 0.380 120.770 120.400 -0.016 0.000 2.149 191 D HA -0.068 4.572 4.640 0.001 0.000 0.201 191 D C 1.714 178.001 176.300 -0.022 0.000 0.972 191 D CA 1.165 55.151 54.000 -0.022 0.000 0.835 191 D CB -0.148 40.630 40.800 -0.037 0.000 0.966 191 D HN 0.224 nan 8.370 nan 0.000 0.476 192 A N 0.479 123.283 122.820 -0.026 0.000 1.898 192 A HA -0.111 4.209 4.320 0.001 0.000 0.216 192 A C 2.404 179.987 177.584 -0.002 0.000 1.181 192 A CA 1.031 53.054 52.037 -0.023 0.000 0.620 192 A CB -0.712 18.271 19.000 -0.027 0.000 0.819 192 A HN 0.138 nan 8.150 nan 0.000 0.442 193 V N 0.344 120.259 119.914 0.003 0.000 2.407 193 V HA -0.256 3.865 4.120 0.001 0.000 0.248 193 V C 2.523 178.632 176.094 0.025 0.000 1.055 193 V CA 2.311 64.621 62.300 0.016 0.000 1.049 193 V CB -0.628 31.205 31.823 0.017 0.000 0.662 193 V HN 0.703 nan 8.190 nan 0.000 0.455 194 K N -0.156 120.254 120.400 0.017 0.000 2.097 194 K HA -0.268 4.053 4.320 0.001 0.000 0.206 194 K C 2.275 178.894 176.600 0.033 0.000 1.049 194 K CA 1.855 58.154 56.287 0.020 0.000 0.933 194 K CB -0.145 32.359 32.500 0.008 0.000 0.717 194 K HN 0.502 nan 8.250 nan 0.000 0.442 195 Q N 0.482 120.299 119.800 0.029 0.000 2.096 195 Q HA -0.163 4.177 4.340 0.001 0.000 0.204 195 Q C 2.071 178.127 176.000 0.092 0.000 0.982 195 Q CA 1.775 57.606 55.803 0.046 0.000 0.850 195 Q CB -0.054 28.696 28.738 0.020 0.000 0.901 195 Q HN 0.411 nan 8.270 nan 0.000 0.422 196 I N 0.180 120.800 120.570 0.084 0.000 2.202 196 I HA -0.293 3.877 4.170 0.001 0.000 0.242 196 I C 2.188 178.401 176.117 0.160 0.000 1.091 196 I CA 0.972 62.349 61.300 0.128 0.000 1.368 196 I CB -0.218 37.834 38.000 0.087 0.000 1.058 196 I HN 0.247 nan 8.210 nan 0.000 0.410 197 I N 0.658 121.289 120.570 0.101 0.000 2.286 197 I HA -0.292 3.878 4.170 0.001 0.000 0.248 197 I C 1.996 178.156 176.117 0.071 0.000 1.115 197 I CA 1.295 62.646 61.300 0.084 0.000 1.392 197 I CB -0.492 37.538 38.000 0.050 0.000 1.065 197 I HN 0.239 nan 8.210 nan 0.000 0.418 198 D N 0.116 120.557 120.400 0.069 0.000 2.144 198 D HA -0.236 4.404 4.640 0.001 0.000 0.199 198 D C 1.896 178.220 176.300 0.040 0.000 0.984 198 D CA 1.291 55.317 54.000 0.043 0.000 0.834 198 D CB -0.334 40.495 40.800 0.047 0.000 0.955 198 D HN 0.369 nan 8.370 nan 0.000 0.465 199 Y N 1.371 121.687 120.300 0.027 0.000 2.145 199 Y HA -0.139 4.412 4.550 0.001 0.000 0.286 199 Y C 2.119 178.038 175.900 0.031 0.000 1.145 199 Y CA 1.289 59.408 58.100 0.032 0.000 1.148 199 Y CB -0.428 38.069 38.460 0.061 0.000 0.981 199 Y HN -0.087 nan 8.280 nan 0.000 0.507 200 L N -0.085 121.132 121.223 -0.011 0.000 2.079 200 L HA -0.255 4.085 4.340 0.001 0.000 0.210 200 L C 2.045 178.805 176.870 -0.184 0.000 1.081 200 L CA 1.609 56.450 54.840 0.001 0.000 0.752 200 L CB -0.634 41.548 42.059 0.205 0.000 0.896 200 L HN 0.220 nan 8.230 nan 0.000 0.433 201 D N -0.528 119.793 120.400 -0.131 0.000 2.178 201 D HA -0.136 4.504 4.640 0.001 0.000 0.202 201 D C 2.288 178.451 176.300 -0.228 0.000 0.974 201 D CA 1.854 55.772 54.000 -0.138 0.000 0.841 201 D CB -0.094 40.664 40.800 -0.070 0.000 0.953 201 D HN 0.422 nan 8.370 nan 0.000 0.478 202 T N -1.060 113.317 114.554 -0.295 0.000 2.881 202 T HA -0.104 4.247 4.350 0.001 0.000 0.270 202 T C 1.564 176.024 174.700 -0.401 0.000 1.068 202 T CA 0.778 62.699 62.100 -0.298 0.000 1.131 202 T CB 0.052 68.753 68.868 -0.278 0.000 0.871 202 T HN -0.102 nan 8.240 nan 0.000 0.479 203 K N 0.944 120.968 120.400 -0.628 0.000 2.393 203 K HA 0.294 4.615 4.320 0.001 0.000 0.193 203 K C 1.700 177.880 176.600 -0.700 0.000 1.026 203 K CA 0.595 56.398 56.287 -0.806 0.000 1.064 203 K CB -0.361 31.252 32.500 -1.478 0.000 0.833 203 K HN 0.605 nan 8.250 nan 0.000 0.521 204 G N 1.670 110.203 108.800 -0.445 0.000 2.179 204 G HA2 -0.296 3.664 3.960 0.001 0.000 0.257 204 G HA3 -0.296 3.664 3.960 0.001 0.000 0.257 204 G C 0.403 175.229 174.900 -0.124 0.000 1.010 204 G CA 0.356 45.312 45.100 -0.240 0.000 0.736 204 G HN 0.244 nan 8.290 nan 0.000 0.513 205 Y N -0.609 119.654 120.300 -0.062 0.000 2.509 205 Y HA 0.352 4.902 4.550 0.001 0.000 0.293 205 Y C 1.908 177.808 175.900 -0.000 0.000 1.133 205 Y CA 0.485 58.572 58.100 -0.021 0.000 1.283 205 Y CB 0.070 38.531 38.460 0.001 0.000 1.001 205 Y HN 0.367 nan 8.280 nan 0.000 0.555 206 L N 0.112 121.417 121.223 0.136 0.000 2.330 206 L HA 0.458 4.798 4.340 0.001 0.000 0.271 206 L C -2.182 174.719 176.870 0.051 0.000 1.013 206 L CA -2.325 52.570 54.840 0.092 0.000 0.816 206 L CB 1.179 43.282 42.059 0.074 0.000 1.287 206 L HN -0.225 nan 8.230 nan 0.000 0.435 207 P HA 0.093 nan 4.420 nan 0.000 0.269 207 P C -0.578 176.733 177.300 0.018 0.000 1.215 207 P CA -0.292 62.828 63.100 0.032 0.000 0.780 207 P CB 0.532 32.253 31.700 0.036 0.000 0.898 208 A N 1.548 124.374 122.820 0.009 0.000 2.561 208 A HA 0.390 4.711 4.320 0.001 0.000 0.234 208 A C 0.997 178.582 177.584 0.001 0.000 1.055 208 A CA 0.281 52.319 52.037 0.001 0.000 0.756 208 A CB -0.697 18.302 19.000 -0.002 0.000 0.986 208 A HN 0.691 nan 8.150 nan 0.000 0.505 209 K N 0.000 120.398 120.400 -0.003 0.000 2.780 209 K HA 0.000 4.320 4.320 0.001 0.000 0.191 209 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 209 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543