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 1ugr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGVYDVGGT DGLGPINRPA DEPVFRAEWE KVAFAMFPAT FRAGFMGLDE DATA SEQUENCE FRFGIEQMNP AEYLESPYYW HWIRTYIHHG VRTGKIDLEE LERRTQYYRE DATA SEQUENCE NPDAPLPEHE QKPELIEFVN QAVYGGLPAS REVDRPPKFK EGDVVRFSTA DATA SEQUENCE SPKGHARRAR YVRGKTGTVV KHHGAYIYPD TAGNGLGECP EHLYTVRFTA DATA SEQUENCE QELWGPEGDP NSSVYYDCWE PYIELVDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.398 176.300 0.163 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.746 32.600 0.243 0.000 1.302 2 N N 1.082 119.840 118.700 0.096 0.000 3.243 2 N HA 0.287 5.026 4.740 -0.001 0.000 0.310 2 N C 0.081 175.626 175.510 0.059 0.000 1.313 2 N CA -0.241 52.836 53.050 0.046 0.000 1.204 2 N CB 0.418 38.918 38.487 0.020 0.000 1.483 2 N HN 0.726 nan 8.380 nan 0.000 0.553 3 G N -0.630 108.257 108.800 0.144 0.000 2.507 3 G HA2 0.147 4.107 3.960 -0.001 0.000 0.271 3 G HA3 0.147 4.107 3.960 -0.001 0.000 0.271 3 G C 1.161 176.044 174.900 -0.027 0.000 1.189 3 G CA -0.586 44.618 45.100 0.172 0.000 0.859 3 G HN 0.127 nan 8.290 nan 0.000 0.542 4 V N 1.290 121.206 119.914 0.004 0.000 2.720 4 V HA -0.191 3.929 4.120 -0.001 0.000 0.256 4 V C 2.264 178.305 176.094 -0.089 0.000 1.082 4 V CA 2.029 64.310 62.300 -0.032 0.000 1.101 4 V CB -1.356 30.483 31.823 0.028 0.000 0.693 4 V HN 0.833 nan 8.190 nan 0.000 0.479 5 Y N 0.980 121.152 120.300 -0.214 0.000 2.315 5 Y HA -0.129 4.421 4.550 -0.001 0.000 0.288 5 Y C 1.301 177.208 175.900 0.013 0.000 1.154 5 Y CA 1.132 59.051 58.100 -0.301 0.000 1.229 5 Y CB -0.596 37.513 38.460 -0.585 0.000 0.980 5 Y HN 0.326 nan 8.280 nan 0.000 0.540 6 D N 1.823 121.560 120.400 -1.105 0.000 2.600 6 D HA 0.006 4.645 4.640 -0.001 0.000 0.226 6 D C 1.280 177.453 176.300 -0.212 0.000 1.119 6 D CA 0.338 53.910 54.000 -0.714 0.000 1.051 6 D CB 0.237 40.590 40.800 -0.746 0.000 1.106 6 D HN 0.344 nan 8.370 nan 0.000 0.491 7 V N 1.059 120.939 119.914 -0.057 0.000 3.306 7 V HA 0.298 4.418 4.120 -0.001 0.000 0.264 7 V C 1.296 177.399 176.094 0.015 0.000 1.149 7 V CA 0.230 62.540 62.300 0.017 0.000 1.143 7 V CB -0.856 31.017 31.823 0.083 0.000 0.767 7 V HN 0.368 nan 8.190 nan 0.000 0.476 8 G N 0.600 109.428 108.800 0.047 0.000 2.192 8 G HA2 0.405 4.365 3.960 -0.001 0.000 0.258 8 G HA3 0.405 4.365 3.960 -0.001 0.000 0.258 8 G C 1.180 176.029 174.900 -0.086 0.000 1.185 8 G CA 0.476 45.543 45.100 -0.055 0.000 0.976 8 G HN 1.611 nan 8.290 nan 0.000 0.446 9 G N 1.941 110.630 108.800 -0.186 0.000 2.217 9 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.246 9 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.246 9 G C 0.662 175.469 174.900 -0.154 0.000 0.990 9 G CA 0.424 45.390 45.100 -0.223 0.000 0.627 9 G HN 1.070 nan 8.290 nan 0.000 0.522 10 T N 2.532 117.035 114.554 -0.085 0.000 2.870 10 T HA 0.460 4.810 4.350 -0.001 0.000 0.300 10 T C -0.049 174.600 174.700 -0.086 0.000 0.989 10 T CA 0.221 62.287 62.100 -0.056 0.000 1.139 10 T CB 1.211 70.067 68.868 -0.019 0.000 0.920 10 T HN 0.271 nan 8.240 nan 0.000 0.537 11 D N 1.110 121.466 120.400 -0.074 0.000 2.277 11 D HA 0.488 5.127 4.640 -0.001 0.000 0.250 11 D C 1.260 177.533 176.300 -0.046 0.000 1.032 11 D CA 0.078 54.032 54.000 -0.078 0.000 0.947 11 D CB 1.451 42.204 40.800 -0.078 0.000 1.159 11 D HN 0.766 nan 8.370 nan 0.000 0.460 12 G N 0.284 109.058 108.800 -0.044 0.000 2.148 12 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.254 12 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.254 12 G C 0.777 175.667 174.900 -0.016 0.000 0.981 12 G CA -0.093 44.991 45.100 -0.027 0.000 0.670 12 G HN 0.378 nan 8.290 nan 0.000 0.528 13 L N 0.541 121.753 121.223 -0.018 0.000 2.478 13 L HA 0.483 4.823 4.340 -0.001 0.000 0.223 13 L C 1.884 178.750 176.870 -0.007 0.000 1.140 13 L CA 1.822 56.660 54.840 -0.004 0.000 0.842 13 L CB -0.990 41.071 42.059 0.004 0.000 0.953 13 L HN 1.629 nan 8.230 nan 0.000 0.452 14 G N -0.335 108.455 108.800 -0.017 0.000 2.710 14 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.668 14 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.668 14 G C -2.246 172.641 174.900 -0.021 0.000 1.320 14 G CA -0.540 44.550 45.100 -0.017 0.000 0.860 14 G HN 0.128 nan 8.290 nan 0.000 0.538 15 P HA 0.527 nan 4.420 nan 0.000 0.274 15 P C 0.215 177.502 177.300 -0.021 0.000 1.237 15 P CA -0.416 62.671 63.100 -0.023 0.000 0.793 15 P CB 0.619 32.307 31.700 -0.021 0.000 0.977 16 I N 1.933 122.488 120.570 -0.024 0.000 2.556 16 I HA 0.000 4.170 4.170 -0.001 0.000 0.284 16 I C 1.008 177.110 176.117 -0.024 0.000 1.114 16 I CA -0.109 61.177 61.300 -0.024 0.000 1.418 16 I CB -0.029 37.955 38.000 -0.027 0.000 1.394 16 I HN 0.359 nan 8.210 nan 0.000 0.552 17 N N 6.997 125.682 118.700 -0.025 0.000 2.500 17 N HA 0.202 4.942 4.740 -0.001 0.000 0.236 17 N C -0.657 174.833 175.510 -0.033 0.000 1.022 17 N CA -0.365 52.670 53.050 -0.025 0.000 0.935 17 N CB 0.395 38.870 38.487 -0.021 0.000 1.147 17 N HN 0.483 nan 8.380 nan 0.000 0.512 18 R N 3.992 124.472 120.500 -0.033 0.000 2.412 18 R HA 0.455 4.795 4.340 -0.001 0.000 0.304 18 R C -2.377 173.901 176.300 -0.037 0.000 1.066 18 R CA -1.376 54.700 56.100 -0.039 0.000 0.923 18 R CB 0.592 30.869 30.300 -0.039 0.000 1.156 18 R HN 0.436 nan 8.270 nan 0.000 0.513 19 P HA 0.162 nan 4.420 nan 0.000 0.272 19 P C 0.224 177.501 177.300 -0.038 0.000 1.230 19 P CA -0.256 62.823 63.100 -0.036 0.000 0.788 19 P CB 1.126 32.802 31.700 -0.039 0.000 0.949 20 A N 0.590 123.390 122.820 -0.033 0.000 1.978 20 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 20 A C 0.736 178.297 177.584 -0.039 0.000 1.170 20 A CA 1.801 53.818 52.037 -0.033 0.000 0.636 20 A CB -0.612 18.371 19.000 -0.027 0.000 0.810 20 A HN 0.699 nan 8.150 nan 0.000 0.448 21 D N -2.633 117.741 120.400 -0.043 0.000 2.648 21 D HA 0.452 5.092 4.640 -0.001 0.000 0.244 21 D C -1.402 174.865 176.300 -0.056 0.000 1.244 21 D CA -0.173 53.796 54.000 -0.051 0.000 0.772 21 D CB 0.984 41.758 40.800 -0.045 0.000 1.379 21 D HN 0.435 nan 8.370 nan 0.000 0.428 22 E N 0.410 120.568 120.200 -0.071 0.000 2.407 22 E HA 0.601 4.951 4.350 -0.001 0.000 0.279 22 E C -2.698 173.842 176.600 -0.098 0.000 1.012 22 E CA -1.518 54.836 56.400 -0.078 0.000 0.800 22 E CB 1.794 31.442 29.700 -0.088 0.000 1.276 22 E HN 0.209 nan 8.360 nan 0.000 0.452 23 P HA 0.120 nan 4.420 nan 0.000 0.276 23 P C 0.836 178.014 177.300 -0.203 0.000 1.252 23 P CA -0.611 62.418 63.100 -0.119 0.000 0.802 23 P CB 1.428 33.084 31.700 -0.074 0.000 1.035 24 V N -0.032 119.699 119.914 -0.305 0.000 2.343 24 V HA -0.127 3.993 4.120 -0.001 0.000 0.247 24 V C 0.909 176.555 176.094 -0.747 0.000 1.051 24 V CA 1.542 63.484 62.300 -0.596 0.000 1.036 24 V CB -0.897 30.442 31.823 -0.805 0.000 0.654 24 V HN 0.428 nan 8.190 nan 0.000 0.451 25 F N -0.730 119.119 119.950 -0.168 0.000 2.460 25 F HA 0.481 5.007 4.527 -0.001 0.000 0.341 25 F C 1.151 176.845 175.800 -0.177 0.000 1.130 25 F CA -0.733 57.143 58.000 -0.207 0.000 0.962 25 F CB 1.447 40.301 39.000 -0.244 0.000 1.171 25 F HN -0.259 nan 8.300 nan 0.000 0.436 26 R N 1.911 122.399 120.500 -0.021 0.000 2.236 26 R HA 0.356 4.696 4.340 -0.001 0.000 0.208 26 R C 0.171 176.434 176.300 -0.062 0.000 1.036 26 R CA 0.407 56.478 56.100 -0.048 0.000 1.001 26 R CB 0.221 30.495 30.300 -0.044 0.000 0.896 26 R HN 0.606 nan 8.270 nan 0.000 0.464 27 A N -0.236 122.488 122.820 -0.160 0.000 2.610 27 A HA 0.281 4.601 4.320 -0.001 0.000 0.291 27 A C -0.124 177.326 177.584 -0.224 0.000 1.086 27 A CA -0.766 51.182 52.037 -0.147 0.000 0.677 27 A CB 1.253 20.198 19.000 -0.091 0.000 1.278 27 A HN -0.090 nan 8.150 nan 0.000 0.414 28 E N 0.748 120.899 120.200 -0.082 0.000 2.118 28 E HA -0.163 4.187 4.350 -0.001 0.000 0.195 28 E C 1.798 178.347 176.600 -0.085 0.000 0.992 28 E CA 1.929 58.279 56.400 -0.084 0.000 0.804 28 E CB -0.179 29.518 29.700 -0.004 0.000 0.741 28 E HN 0.873 nan 8.360 nan 0.000 0.458 29 W N 1.397 122.679 121.300 -0.030 0.000 2.392 29 W HA -0.103 4.557 4.660 -0.001 0.000 0.279 29 W C 1.168 177.665 176.519 -0.036 0.000 1.225 29 W CA 0.741 58.080 57.345 -0.010 0.000 1.233 29 W CB -0.644 28.844 29.460 0.047 0.000 1.122 29 W HN 0.041 nan 8.180 nan 0.000 0.561 30 E N 1.243 120.938 120.200 -0.840 0.000 2.106 30 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 30 E C 2.169 178.294 176.600 -0.791 0.000 0.984 30 E CA 1.439 57.286 56.400 -0.922 0.000 0.806 30 E CB -0.186 29.032 29.700 -0.805 0.000 0.750 30 E HN 0.350 nan 8.360 nan 0.000 0.458 31 K N 0.473 120.381 120.400 -0.819 0.000 2.097 31 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 31 K C 2.201 178.562 176.600 -0.397 0.000 1.049 31 K CA 1.050 56.742 56.287 -0.992 0.000 0.933 31 K CB -0.034 32.004 32.500 -0.769 0.000 0.717 31 K HN -0.016 nan 8.250 nan 0.000 0.442 32 V N 1.481 121.275 119.914 -0.200 0.000 2.307 32 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 32 V C 2.404 178.540 176.094 0.070 0.000 1.045 32 V CA 2.014 64.293 62.300 -0.035 0.000 1.024 32 V CB -0.727 31.119 31.823 0.040 0.000 0.651 32 V HN 0.341 nan 8.190 nan 0.000 0.449 33 A N -0.275 122.634 122.820 0.148 0.000 1.908 33 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 33 A C 2.126 179.992 177.584 0.470 0.000 1.181 33 A CA 2.178 54.449 52.037 0.389 0.000 0.627 33 A CB -0.744 18.522 19.000 0.443 0.000 0.818 33 A HN 0.519 nan 8.150 nan 0.000 0.445 34 F N 1.030 120.924 119.950 -0.093 0.000 2.075 34 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 34 F C 2.499 178.497 175.800 0.330 0.000 1.113 34 F CA 1.298 59.352 58.000 0.091 0.000 1.218 34 F CB -0.635 38.206 39.000 -0.266 0.000 0.984 34 F HN 0.226 nan 8.300 nan 0.000 0.472 35 A N 0.112 122.953 122.820 0.034 0.000 2.070 35 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 35 A C 2.211 179.760 177.584 -0.058 0.000 1.159 35 A CA 1.602 53.595 52.037 -0.072 0.000 0.656 35 A CB -0.903 18.077 19.000 -0.033 0.000 0.800 35 A HN 0.541 nan 8.150 nan 0.000 0.453 36 M N -1.912 117.680 119.600 -0.013 0.000 2.460 36 M HA -0.009 4.471 4.480 -0.001 0.000 0.263 36 M C 1.816 177.951 176.300 -0.274 0.000 1.071 36 M CA 0.954 56.095 55.300 -0.265 0.000 1.096 36 M CB -0.352 31.939 32.600 -0.515 0.000 1.408 36 M HN 0.639 nan 8.290 nan 0.000 0.463 37 F N 2.716 122.634 119.950 -0.052 0.000 2.031 37 F HA -0.138 4.388 4.527 -0.001 0.000 0.295 37 F C -0.646 175.095 175.800 -0.097 0.000 1.133 37 F CA 1.621 59.603 58.000 -0.029 0.000 1.188 37 F CB -1.147 37.759 39.000 -0.158 0.000 0.974 37 F HN 0.023 nan 8.300 nan 0.000 0.473 38 P HA -0.143 nan 4.420 nan 0.000 0.220 38 P C 1.213 178.456 177.300 -0.095 0.000 1.148 38 P CA 2.058 65.040 63.100 -0.196 0.000 0.803 38 P CB -0.349 31.347 31.700 -0.007 0.000 0.782 39 A N 0.896 123.604 122.820 -0.188 0.000 1.858 39 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 39 A C 2.382 179.747 177.584 -0.364 0.000 1.190 39 A CA 2.881 54.758 52.037 -0.266 0.000 0.617 39 A CB -1.944 16.894 19.000 -0.270 0.000 0.827 39 A HN 0.374 nan 8.150 nan 0.000 0.443 40 T N -3.441 110.831 114.554 -0.471 0.000 2.951 40 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 40 T C 1.694 176.255 174.700 -0.232 0.000 1.073 40 T CA 1.307 63.028 62.100 -0.632 0.000 1.134 40 T CB -0.473 67.908 68.868 -0.811 0.000 0.884 40 T HN 0.323 nan 8.240 nan 0.000 0.479 41 F N 2.259 122.009 119.950 -0.333 0.000 2.084 41 F HA 0.118 4.644 4.527 -0.001 0.000 0.296 41 F C 2.774 178.439 175.800 -0.225 0.000 1.111 41 F CA 1.240 59.082 58.000 -0.263 0.000 1.224 41 F CB -0.207 38.538 39.000 -0.425 0.000 0.991 41 F HN -0.043 nan 8.300 nan 0.000 0.471 42 R N 0.348 120.739 120.500 -0.181 0.000 2.096 42 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 42 R C 2.041 178.147 176.300 -0.323 0.000 1.127 42 R CA 1.191 57.002 56.100 -0.482 0.000 0.968 42 R CB -0.554 29.110 30.300 -1.061 0.000 0.861 42 R HN 0.372 nan 8.270 nan 0.000 0.440 43 A N -0.374 122.318 122.820 -0.214 0.000 2.235 43 A HA 0.161 4.480 4.320 -0.001 0.000 0.208 43 A C 1.305 178.916 177.584 0.045 0.000 1.172 43 A CA 0.834 52.842 52.037 -0.049 0.000 0.786 43 A CB -0.218 18.814 19.000 0.053 0.000 0.804 43 A HN 0.575 nan 8.150 nan 0.000 0.479 44 G N -2.187 106.581 108.800 -0.053 0.000 2.137 44 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.237 44 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.237 44 G C 0.441 175.365 174.900 0.039 0.000 1.002 44 G CA 0.425 45.479 45.100 -0.076 0.000 0.702 44 G HN 0.319 nan 8.290 nan 0.000 0.515 45 F N -0.102 119.769 119.950 -0.132 0.000 2.186 45 F HA 0.341 4.867 4.527 -0.001 0.000 0.299 45 F C 1.800 177.532 175.800 -0.114 0.000 1.090 45 F CA 2.014 59.984 58.000 -0.049 0.000 1.307 45 F CB 0.003 39.023 39.000 0.034 0.000 1.019 45 F HN 0.497 nan 8.300 nan 0.000 0.489 46 M N -2.049 117.563 119.600 0.020 0.000 3.015 46 M HA 0.497 4.977 4.480 -0.001 0.000 0.272 46 M C -0.605 175.629 176.300 -0.110 0.000 1.085 46 M CA -0.553 54.654 55.300 -0.156 0.000 0.795 46 M CB 0.695 33.031 32.600 -0.440 0.000 1.632 46 M HN -0.072 nan 8.290 nan 0.000 0.535 47 G N 0.375 109.141 108.800 -0.057 0.000 2.613 47 G HA2 0.549 4.509 3.960 -0.001 0.000 0.303 47 G HA3 0.549 4.509 3.960 -0.001 0.000 0.303 47 G C 0.141 175.193 174.900 0.254 0.000 1.312 47 G CA -0.419 44.738 45.100 0.095 0.000 1.036 47 G HN 0.789 nan 8.290 nan 0.000 0.513 48 L N -0.371 121.043 121.223 0.319 0.000 2.046 48 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 48 L C 2.199 179.186 176.870 0.195 0.000 1.077 48 L CA 2.439 57.431 54.840 0.253 0.000 0.747 48 L CB -0.749 41.427 42.059 0.195 0.000 0.896 48 L HN 0.626 nan 8.230 nan 0.000 0.432 49 D N -0.866 119.594 120.400 0.100 0.000 2.117 49 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 49 D C 2.008 178.179 176.300 -0.215 0.000 0.987 49 D CA 1.493 55.453 54.000 -0.068 0.000 0.829 49 D CB -0.043 40.732 40.800 -0.042 0.000 0.961 49 D HN 0.482 nan 8.370 nan 0.000 0.460 50 E N -0.349 119.827 120.200 -0.041 0.000 2.106 50 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 50 E C 1.671 178.349 176.600 0.131 0.000 0.984 50 E CA 0.320 56.737 56.400 0.028 0.000 0.806 50 E CB -0.141 29.507 29.700 -0.087 0.000 0.750 50 E HN 0.293 nan 8.360 nan 0.000 0.458 51 F N 1.962 121.890 119.950 -0.037 0.000 2.091 51 F HA -0.237 4.290 4.527 -0.001 0.000 0.299 51 F C 2.172 177.957 175.800 -0.025 0.000 1.103 51 F CA 1.656 59.669 58.000 0.021 0.000 1.228 51 F CB 0.065 39.104 39.000 0.066 0.000 0.984 51 F HN -0.188 nan 8.300 nan 0.000 0.477 52 R N -0.931 119.634 120.500 0.108 0.000 2.081 52 R HA -0.183 4.157 4.340 -0.001 0.000 0.235 52 R C 2.223 178.450 176.300 -0.122 0.000 1.131 52 R CA 1.620 57.708 56.100 -0.021 0.000 0.960 52 R CB -0.925 29.430 30.300 0.091 0.000 0.856 52 R HN 0.339 nan 8.270 nan 0.000 0.436 53 F N 1.265 121.009 119.950 -0.343 0.000 2.161 53 F HA -0.065 4.462 4.527 -0.001 0.000 0.300 53 F C 2.154 177.752 175.800 -0.336 0.000 1.089 53 F CA 1.436 59.276 58.000 -0.267 0.000 1.282 53 F CB -0.924 37.955 39.000 -0.201 0.000 1.010 53 F HN 0.010 nan 8.300 nan 0.000 0.485 54 G N 0.564 109.155 108.800 -0.348 0.000 2.422 54 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 54 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 54 G C 1.913 176.433 174.900 -0.634 0.000 1.146 54 G CA 1.107 45.760 45.100 -0.744 0.000 0.769 54 G HN 0.455 nan 8.290 nan 0.000 0.547 55 I N 0.457 120.734 120.570 -0.489 0.000 2.353 55 I HA -0.095 4.074 4.170 -0.001 0.000 0.248 55 I C 2.627 178.487 176.117 -0.430 0.000 1.119 55 I CA 0.990 62.051 61.300 -0.398 0.000 1.417 55 I CB -0.263 37.561 38.000 -0.294 0.000 1.078 55 I HN 0.245 nan 8.210 nan 0.000 0.421 56 E N 0.643 120.543 120.200 -0.500 0.000 2.265 56 E HA -0.238 4.111 4.350 -0.001 0.000 0.196 56 E C 1.701 178.070 176.600 -0.385 0.000 0.996 56 E CA 0.813 56.850 56.400 -0.605 0.000 0.832 56 E CB -0.072 29.216 29.700 -0.686 0.000 0.756 56 E HN 0.580 nan 8.360 nan 0.000 0.491 57 Q N -0.093 119.432 119.800 -0.459 0.000 2.365 57 Q HA 0.127 4.466 4.340 -0.001 0.000 0.203 57 Q C 0.324 176.155 176.000 -0.282 0.000 0.929 57 Q CA -0.138 55.423 55.803 -0.403 0.000 0.948 57 Q CB 0.220 28.575 28.738 -0.638 0.000 1.043 57 Q HN 0.288 nan 8.270 nan 0.000 0.505 58 M N 0.872 120.316 119.600 -0.259 0.000 2.207 58 M HA -0.016 4.464 4.480 -0.001 0.000 0.311 58 M C 0.386 176.651 176.300 -0.059 0.000 1.127 58 M CA 0.111 55.328 55.300 -0.139 0.000 1.181 58 M CB 0.301 32.843 32.600 -0.096 0.000 1.409 58 M HN 0.098 nan 8.290 nan 0.000 0.461 59 N N 1.679 120.386 118.700 0.011 0.000 2.440 59 N HA 0.026 4.765 4.740 -0.001 0.000 0.265 59 N C -2.083 173.473 175.510 0.076 0.000 1.239 59 N CA -1.160 51.914 53.050 0.041 0.000 0.909 59 N CB 0.884 39.412 38.487 0.068 0.000 1.066 59 N HN 0.232 nan 8.380 nan 0.000 0.474 60 P HA -0.202 nan 4.420 nan 0.000 0.216 60 P C 0.719 178.113 177.300 0.157 0.000 1.153 60 P CA 1.323 64.487 63.100 0.107 0.000 0.858 60 P CB 0.123 31.864 31.700 0.067 0.000 0.789 61 A N -0.294 122.591 122.820 0.109 0.000 1.933 61 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 61 A C 2.333 179.986 177.584 0.116 0.000 1.175 61 A CA 1.808 53.903 52.037 0.098 0.000 0.628 61 A CB -1.266 17.773 19.000 0.066 0.000 0.814 61 A HN 0.208 nan 8.150 nan 0.000 0.444 62 E N -1.649 118.631 120.200 0.133 0.000 2.072 62 E HA -0.215 4.134 4.350 -0.001 0.000 0.191 62 E C 1.831 178.559 176.600 0.213 0.000 0.985 62 E CA 1.243 57.741 56.400 0.164 0.000 0.801 62 E CB -0.306 29.514 29.700 0.199 0.000 0.750 62 E HN 0.732 nan 8.360 nan 0.000 0.452 63 Y N 1.165 121.496 120.300 0.052 0.000 2.128 63 Y HA -0.210 4.339 4.550 -0.001 0.000 0.284 63 Y C 1.956 177.905 175.900 0.080 0.000 1.154 63 Y CA 1.726 59.786 58.100 -0.066 0.000 1.149 63 Y CB -0.181 38.193 38.460 -0.143 0.000 0.976 63 Y HN 0.018 nan 8.280 nan 0.000 0.505 64 L N -0.040 121.261 121.223 0.130 0.000 2.191 64 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 64 L C 1.569 178.459 176.870 0.032 0.000 1.103 64 L CA 1.705 56.583 54.840 0.063 0.000 0.769 64 L CB -0.302 41.841 42.059 0.140 0.000 0.908 64 L HN 0.369 nan 8.230 nan 0.000 0.438 65 E N -1.314 118.926 120.200 0.066 0.000 2.601 65 E HA 0.076 4.426 4.350 -0.001 0.000 0.219 65 E C 0.525 177.172 176.600 0.078 0.000 0.964 65 E CA -0.071 56.364 56.400 0.058 0.000 1.050 65 E CB 0.754 30.480 29.700 0.044 0.000 1.068 65 E HN 0.345 nan 8.360 nan 0.000 0.496 66 S N 1.532 117.321 115.700 0.149 0.000 2.601 66 S HA 0.384 4.854 4.470 -0.001 0.000 0.271 66 S C -2.498 172.206 174.600 0.174 0.000 1.305 66 S CA -1.474 56.832 58.200 0.176 0.000 1.022 66 S CB 0.929 64.328 63.200 0.332 0.000 0.940 66 S HN -0.242 nan 8.310 nan 0.000 0.525 67 P HA 0.069 nan 4.420 nan 0.000 0.265 67 P C 0.340 177.669 177.300 0.047 0.000 1.193 67 P CA -0.221 62.997 63.100 0.196 0.000 0.765 67 P CB 0.112 32.082 31.700 0.450 0.000 0.823 68 Y N 3.714 123.827 120.300 -0.311 0.000 2.062 68 Y HA -0.347 4.203 4.550 -0.001 0.000 0.276 68 Y C 1.585 177.114 175.900 -0.617 0.000 1.189 68 Y CA 1.946 59.618 58.100 -0.713 0.000 1.130 68 Y CB -0.970 37.096 38.460 -0.656 0.000 0.959 68 Y HN 0.367 nan 8.280 nan 0.000 0.499 69 Y N -0.849 119.310 120.300 -0.235 0.000 2.569 69 Y HA -0.256 4.294 4.550 -0.001 0.000 0.293 69 Y C 2.409 178.435 175.900 0.209 0.000 1.144 69 Y CA 1.052 59.006 58.100 -0.244 0.000 1.321 69 Y CB -1.019 37.363 38.460 -0.130 0.000 0.982 69 Y HN 0.504 nan 8.280 nan 0.000 0.558 70 W N 0.563 122.031 121.300 0.279 0.000 2.402 70 W HA -0.197 4.463 4.660 0.000 0.000 0.286 70 W C 1.363 178.003 176.519 0.202 0.000 1.221 70 W CA 1.834 59.300 57.345 0.202 0.000 1.257 70 W CB -0.375 29.142 29.460 0.095 0.000 1.120 70 W HN 0.344 nan 8.180 nan 0.000 0.551 71 H N -1.432 117.593 119.070 -0.076 0.000 2.352 71 H HA -0.236 4.320 4.556 -0.001 0.000 0.299 71 H C 2.008 177.201 175.328 -0.225 0.000 1.097 71 H CA 1.828 57.776 56.048 -0.165 0.000 1.311 71 H CB -0.723 29.007 29.762 -0.052 0.000 1.377 71 H HN 0.108 nan 8.280 nan 0.000 0.504 72 W N 1.008 122.106 121.300 -0.337 0.000 2.358 72 W HA -0.143 4.517 4.660 -0.001 0.000 0.303 72 W C 2.288 178.258 176.519 -0.916 0.000 1.208 72 W CA 0.301 57.325 57.345 -0.535 0.000 1.274 72 W CB -0.688 28.733 29.460 -0.065 0.000 1.138 72 W HN 0.181 nan 8.180 nan 0.000 0.515 73 I N 0.228 120.630 120.570 -0.281 0.000 2.208 73 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 73 I C 2.391 178.224 176.117 -0.473 0.000 1.097 73 I CA 1.410 62.545 61.300 -0.274 0.000 1.363 73 I CB -1.309 36.495 38.000 -0.327 0.000 1.051 73 I HN 0.003 nan 8.210 nan 0.000 0.413 74 R N 0.078 120.151 120.500 -0.713 0.000 2.091 74 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 74 R C 2.261 178.379 176.300 -0.304 0.000 1.136 74 R CA 1.658 57.450 56.100 -0.513 0.000 0.959 74 R CB -1.253 28.753 30.300 -0.491 0.000 0.856 74 R HN 0.325 nan 8.270 nan 0.000 0.437 75 T N -0.053 114.264 114.554 -0.396 0.000 2.951 75 T HA -0.056 4.293 4.350 -0.001 0.000 0.268 75 T C 1.694 176.431 174.700 0.063 0.000 1.073 75 T CA 0.903 62.831 62.100 -0.286 0.000 1.134 75 T CB -0.096 68.422 68.868 -0.583 0.000 0.884 75 T HN 0.331 nan 8.240 nan 0.000 0.479 76 Y N 0.497 120.858 120.300 0.101 0.000 2.163 76 Y HA 0.022 4.572 4.550 -0.001 0.000 0.288 76 Y C 2.336 178.384 175.900 0.248 0.000 1.136 76 Y CA 0.625 58.857 58.100 0.219 0.000 1.147 76 Y CB -0.142 38.397 38.460 0.133 0.000 0.987 76 Y HN 0.180 nan 8.280 nan 0.000 0.509 77 I N -0.540 120.187 120.570 0.261 0.000 2.252 77 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 77 I C 2.436 178.605 176.117 0.087 0.000 1.102 77 I CA 1.680 63.076 61.300 0.160 0.000 1.385 77 I CB -0.472 37.568 38.000 0.067 0.000 1.064 77 I HN 0.293 nan 8.210 nan 0.000 0.414 78 H N 0.648 119.675 119.070 -0.071 0.000 2.289 78 H HA -0.237 4.318 4.556 -0.001 0.000 0.296 78 H C 2.311 177.502 175.328 -0.228 0.000 1.091 78 H CA 2.146 58.064 56.048 -0.216 0.000 1.274 78 H CB -0.063 29.462 29.762 -0.396 0.000 1.364 78 H HN 0.312 nan 8.280 nan 0.000 0.490 79 H N -1.198 117.915 119.070 0.072 0.000 2.470 79 H HA 0.034 4.590 4.556 -0.001 0.000 0.289 79 H C 2.379 177.644 175.328 -0.106 0.000 1.033 79 H CA 0.920 56.979 56.048 0.019 0.000 1.331 79 H CB -0.449 29.448 29.762 0.226 0.000 1.414 79 H HN 0.614 nan 8.280 nan 0.000 0.545 80 G N 0.443 109.296 108.800 0.089 0.000 2.402 80 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 80 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 80 G C 1.873 176.663 174.900 -0.182 0.000 1.162 80 G CA 0.889 45.893 45.100 -0.159 0.000 0.777 80 G HN 0.256 nan 8.290 nan 0.000 0.539 81 V N 0.503 120.341 119.914 -0.127 0.000 2.379 81 V HA -0.069 4.051 4.120 -0.001 0.000 0.245 81 V C 2.721 178.703 176.094 -0.186 0.000 1.044 81 V CA 1.829 64.043 62.300 -0.143 0.000 1.036 81 V CB -0.412 31.331 31.823 -0.133 0.000 0.664 81 V HN 0.382 nan 8.190 nan 0.000 0.453 82 R N 0.945 121.294 120.500 -0.253 0.000 2.083 82 R HA -0.192 4.147 4.340 -0.001 0.000 0.237 82 R C 2.277 178.485 176.300 -0.153 0.000 1.137 82 R CA 2.249 58.213 56.100 -0.227 0.000 0.951 82 R CB -0.494 29.645 30.300 -0.268 0.000 0.851 82 R HN 0.660 nan 8.270 nan 0.000 0.434 83 T N -3.254 111.195 114.554 -0.175 0.000 3.148 83 T HA 0.174 4.523 4.350 -0.001 0.000 0.253 83 T C 1.247 175.832 174.700 -0.192 0.000 1.134 83 T CA 0.524 62.512 62.100 -0.187 0.000 1.051 83 T CB 0.386 69.094 68.868 -0.267 0.000 0.959 83 T HN 0.502 nan 8.240 nan 0.000 0.525 84 G N 1.759 110.451 108.800 -0.180 0.000 2.155 84 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.257 84 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.257 84 G C 0.725 175.531 174.900 -0.158 0.000 0.983 84 G CA 0.544 45.559 45.100 -0.142 0.000 0.676 84 G HN 0.584 nan 8.290 nan 0.000 0.528 85 K N -0.875 119.372 120.400 -0.254 0.000 2.365 85 K HA 0.280 4.600 4.320 -0.001 0.000 0.197 85 K C 0.705 177.232 176.600 -0.120 0.000 1.042 85 K CA 0.460 56.592 56.287 -0.258 0.000 0.987 85 K CB 0.486 32.634 32.500 -0.586 0.000 0.779 85 K HN 0.366 nan 8.250 nan 0.000 0.484 86 I N 1.453 121.965 120.570 -0.096 0.000 2.466 86 I HA 0.096 4.266 4.170 -0.001 0.000 0.289 86 I C -0.794 175.317 176.117 -0.011 0.000 1.026 86 I CA -0.880 60.422 61.300 0.004 0.000 1.078 86 I CB 1.656 39.701 38.000 0.075 0.000 1.249 86 I HN 0.011 nan 8.210 nan 0.000 0.429 87 D N 6.954 127.357 120.400 0.005 0.000 2.347 87 D HA 0.162 4.802 4.640 -0.001 0.000 0.235 87 D C 1.156 177.466 176.300 0.017 0.000 1.149 87 D CA -0.325 53.675 54.000 -0.000 0.000 0.850 87 D CB 1.368 42.168 40.800 -0.001 0.000 1.061 87 D HN 0.484 nan 8.370 nan 0.000 0.487 88 L N 3.404 124.633 121.223 0.011 0.000 2.043 88 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 88 L C 1.890 178.779 176.870 0.031 0.000 1.075 88 L CA 1.431 56.285 54.840 0.024 0.000 0.752 88 L CB -0.012 42.055 42.059 0.012 0.000 0.891 88 L HN 0.434 nan 8.230 nan 0.000 0.432 89 E N -0.395 119.816 120.200 0.019 0.000 2.077 89 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 89 E C 1.908 178.523 176.600 0.025 0.000 0.989 89 E CA 1.128 57.540 56.400 0.019 0.000 0.800 89 E CB -0.106 29.599 29.700 0.009 0.000 0.746 89 E HN 0.325 nan 8.360 nan 0.000 0.452 90 E N 0.226 120.439 120.200 0.023 0.000 2.106 90 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 90 E C 1.795 178.424 176.600 0.049 0.000 0.984 90 E CA 0.500 56.914 56.400 0.024 0.000 0.806 90 E CB -0.245 29.466 29.700 0.018 0.000 0.750 90 E HN 0.222 nan 8.360 nan 0.000 0.458 91 L N 1.026 122.287 121.223 0.063 0.000 2.046 91 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 91 L C 1.859 178.790 176.870 0.101 0.000 1.077 91 L CA 1.949 56.846 54.840 0.094 0.000 0.747 91 L CB -0.480 41.637 42.059 0.097 0.000 0.896 91 L HN 0.160 nan 8.230 nan 0.000 0.432 92 E N -0.788 119.459 120.200 0.079 0.000 2.110 92 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 92 E C 2.294 178.939 176.600 0.074 0.000 0.988 92 E CA 1.036 57.482 56.400 0.076 0.000 0.804 92 E CB -0.192 29.542 29.700 0.056 0.000 0.745 92 E HN 0.436 nan 8.360 nan 0.000 0.458 93 R N 1.135 121.669 120.500 0.058 0.000 2.073 93 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 93 R C 2.251 178.596 176.300 0.074 0.000 1.134 93 R CA 1.316 57.445 56.100 0.048 0.000 0.952 93 R CB 0.023 30.332 30.300 0.016 0.000 0.850 93 R HN 0.040 nan 8.270 nan 0.000 0.433 94 R N -0.709 119.844 120.500 0.088 0.000 2.115 94 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 94 R C 2.190 178.640 176.300 0.250 0.000 1.111 94 R CA 1.738 57.924 56.100 0.143 0.000 0.976 94 R CB -0.237 30.169 30.300 0.178 0.000 0.870 94 R HN 0.273 nan 8.270 nan 0.000 0.445 95 T N 0.800 115.478 114.554 0.206 0.000 2.708 95 T HA -0.198 4.152 4.350 -0.001 0.000 0.266 95 T C 1.736 176.531 174.700 0.157 0.000 1.037 95 T CA 1.497 63.719 62.100 0.203 0.000 1.146 95 T CB -0.159 68.796 68.868 0.145 0.000 0.865 95 T HN 0.178 nan 8.240 nan 0.000 0.435 96 Q N 0.123 119.991 119.800 0.114 0.000 2.124 96 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 96 Q C 1.902 177.941 176.000 0.066 0.000 0.977 96 Q CA 1.442 57.289 55.803 0.075 0.000 0.850 96 Q CB -0.636 28.138 28.738 0.061 0.000 0.901 96 Q HN 0.678 nan 8.270 nan 0.000 0.429 97 Y N -0.424 119.842 120.300 -0.057 0.000 2.145 97 Y HA -0.257 4.293 4.550 -0.001 0.000 0.286 97 Y C 1.393 177.185 175.900 -0.179 0.000 1.145 97 Y CA 1.963 59.963 58.100 -0.167 0.000 1.148 97 Y CB -0.452 37.824 38.460 -0.306 0.000 0.981 97 Y HN 0.255 nan 8.280 nan 0.000 0.507 98 Y N -0.399 119.878 120.300 -0.039 0.000 2.516 98 Y HA -0.040 4.510 4.550 -0.001 0.000 0.291 98 Y C 2.476 178.317 175.900 -0.099 0.000 1.131 98 Y CA 0.569 58.602 58.100 -0.112 0.000 1.281 98 Y CB -0.072 38.403 38.460 0.025 0.000 1.013 98 Y HN 0.001 nan 8.280 nan 0.000 0.554 99 R N 0.310 120.843 120.500 0.055 0.000 2.062 99 R HA -0.133 4.206 4.340 -0.001 0.000 0.229 99 R C 1.779 178.059 176.300 -0.033 0.000 1.128 99 R CA 1.618 57.727 56.100 0.015 0.000 0.960 99 R CB -0.154 30.152 30.300 0.011 0.000 0.855 99 R HN 0.460 nan 8.270 nan 0.000 0.432 100 E N 0.041 120.193 120.200 -0.080 0.000 2.158 100 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 100 E C 0.066 176.574 176.600 -0.154 0.000 0.982 100 E CA 0.557 56.895 56.400 -0.104 0.000 0.823 100 E CB 0.206 29.845 29.700 -0.101 0.000 0.766 100 E HN 0.289 nan 8.360 nan 0.000 0.468 101 N N 1.181 119.724 118.700 -0.262 0.000 2.791 101 N HA 0.099 4.838 4.740 -0.001 0.000 0.265 101 N C -2.242 173.207 175.510 -0.102 0.000 1.580 101 N CA -0.842 52.049 53.050 -0.264 0.000 0.809 101 N CB 1.368 39.528 38.487 -0.545 0.000 1.178 101 N HN 0.046 nan 8.380 nan 0.000 0.499 102 P HA -0.092 nan 4.420 nan 0.000 0.219 102 P C 0.208 177.559 177.300 0.086 0.000 1.146 102 P CA 1.263 64.405 63.100 0.071 0.000 0.808 102 P CB 0.489 32.207 31.700 0.031 0.000 0.779 103 D N -0.556 119.878 120.400 0.057 0.000 2.340 103 D HA 0.204 4.844 4.640 -0.001 0.000 0.217 103 D C 0.821 177.180 176.300 0.098 0.000 1.081 103 D CA -0.061 53.977 54.000 0.065 0.000 0.842 103 D CB -0.040 40.783 40.800 0.038 0.000 0.934 103 D HN 0.115 nan 8.370 nan 0.000 0.511 104 A N 2.516 125.417 122.820 0.135 0.000 2.498 104 A HA 0.327 4.646 4.320 -0.001 0.000 0.239 104 A C -1.816 175.952 177.584 0.307 0.000 1.068 104 A CA -0.772 51.375 52.037 0.183 0.000 0.766 104 A CB -0.065 18.984 19.000 0.081 0.000 1.003 104 A HN -0.018 nan 8.150 nan 0.000 0.497 105 P HA 0.266 nan 4.420 nan 0.000 0.272 105 P C -0.506 176.972 177.300 0.296 0.000 1.230 105 P CA -0.159 63.074 63.100 0.220 0.000 0.788 105 P CB 0.558 32.351 31.700 0.156 0.000 0.949 106 L N 1.996 123.345 121.223 0.211 0.000 2.456 106 L HA 0.341 4.680 4.340 -0.001 0.000 0.257 106 L C -1.687 175.298 176.870 0.191 0.000 1.162 106 L CA -1.990 52.968 54.840 0.197 0.000 0.808 106 L CB -0.390 41.734 42.059 0.108 0.000 1.136 106 L HN 0.299 nan 8.230 nan 0.000 0.466 107 P HA 0.027 nan 4.420 nan 0.000 0.267 107 P C -0.892 176.540 177.300 0.219 0.000 1.200 107 P CA -0.260 62.926 63.100 0.143 0.000 0.772 107 P CB 0.328 32.082 31.700 0.091 0.000 0.855 108 E N 3.119 123.417 120.200 0.163 0.000 2.392 108 E HA 0.069 4.418 4.350 -0.001 0.000 0.264 108 E C 0.331 177.058 176.600 0.213 0.000 1.024 108 E CA 0.618 57.105 56.400 0.146 0.000 0.903 108 E CB 0.226 29.967 29.700 0.069 0.000 0.963 108 E HN 0.647 nan 8.360 nan 0.000 0.432 109 H N -0.538 118.544 119.070 0.019 0.000 3.042 109 H HA 0.305 4.860 4.556 -0.001 0.000 0.346 109 H C -0.856 174.478 175.328 0.011 0.000 1.294 109 H CA -1.034 55.023 56.048 0.014 0.000 1.141 109 H CB 0.782 30.551 29.762 0.012 0.000 1.872 109 H HN 0.492 nan 8.280 nan 0.000 0.541 110 E N 1.771 121.996 120.200 0.041 0.000 2.277 110 E HA 0.264 4.613 4.350 -0.001 0.000 0.274 110 E C -0.590 176.023 176.600 0.020 0.000 1.022 110 E CA -1.025 55.361 56.400 -0.022 0.000 0.853 110 E CB 1.409 31.114 29.700 0.009 0.000 1.086 110 E HN 0.379 nan 8.360 nan 0.000 0.397 111 Q N 1.814 121.601 119.800 -0.020 0.000 2.354 111 Q HA 0.243 4.582 4.340 -0.001 0.000 0.244 111 Q C -0.690 175.331 176.000 0.035 0.000 0.969 111 Q CA 0.054 55.873 55.803 0.026 0.000 0.885 111 Q CB 1.105 29.843 28.738 -0.000 0.000 1.241 111 Q HN 0.485 nan 8.270 nan 0.000 0.461 112 K N 2.851 123.278 120.400 0.046 0.000 2.535 112 K HA 0.255 4.574 4.320 -0.001 0.000 0.253 112 K C -1.753 174.868 176.600 0.036 0.000 0.953 112 K CA -1.669 54.638 56.287 0.034 0.000 0.863 112 K CB 1.996 34.513 32.500 0.028 0.000 1.111 112 K HN 0.233 nan 8.250 nan 0.000 0.431 113 P HA -0.194 nan 4.420 nan 0.000 0.218 113 P C 0.203 177.532 177.300 0.049 0.000 1.148 113 P CA 1.365 64.488 63.100 0.038 0.000 0.822 113 P CB 0.427 32.145 31.700 0.030 0.000 0.784 114 E N 0.343 120.569 120.200 0.043 0.000 2.153 114 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 114 E C 2.222 178.873 176.600 0.084 0.000 0.988 114 E CA 0.867 57.301 56.400 0.056 0.000 0.811 114 E CB -1.127 28.591 29.700 0.031 0.000 0.746 114 E HN 0.289 nan 8.360 nan 0.000 0.466 115 L N 0.259 121.520 121.223 0.062 0.000 2.156 115 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 115 L C 1.989 178.937 176.870 0.130 0.000 1.095 115 L CA 0.441 55.329 54.840 0.080 0.000 0.770 115 L CB -0.308 41.768 42.059 0.028 0.000 0.914 115 L HN 0.188 nan 8.230 nan 0.000 0.439 116 I N 0.090 120.717 120.570 0.095 0.000 2.286 116 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 116 I C 2.365 178.540 176.117 0.098 0.000 1.104 116 I CA 1.342 62.695 61.300 0.089 0.000 1.397 116 I CB -0.936 37.105 38.000 0.068 0.000 1.072 116 I HN 0.322 nan 8.210 nan 0.000 0.417 117 E N 0.434 120.695 120.200 0.102 0.000 2.077 117 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 117 E C 2.149 178.815 176.600 0.110 0.000 0.989 117 E CA 1.288 57.745 56.400 0.095 0.000 0.800 117 E CB -0.303 29.452 29.700 0.091 0.000 0.746 117 E HN 0.370 nan 8.360 nan 0.000 0.452 118 F N 1.119 121.073 119.950 0.007 0.000 2.134 118 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 118 F C 2.098 177.883 175.800 -0.024 0.000 1.097 118 F CA 1.022 59.018 58.000 -0.007 0.000 1.264 118 F CB -0.200 38.791 39.000 -0.015 0.000 1.001 118 F HN -0.201 nan 8.300 nan 0.000 0.479 119 V N 0.955 120.899 119.914 0.050 0.000 2.261 119 V HA -0.345 3.775 4.120 -0.001 0.000 0.246 119 V C 2.227 178.255 176.094 -0.111 0.000 1.047 119 V CA 2.250 64.517 62.300 -0.055 0.000 1.015 119 V CB -0.812 31.035 31.823 0.040 0.000 0.642 119 V HN 0.361 nan 8.190 nan 0.000 0.446 120 N N -0.072 118.624 118.700 -0.007 0.000 2.120 120 N HA -0.188 4.552 4.740 -0.001 0.000 0.188 120 N C 1.918 177.453 175.510 0.041 0.000 1.024 120 N CA 1.457 54.557 53.050 0.085 0.000 0.852 120 N CB -0.361 38.214 38.487 0.146 0.000 1.003 120 N HN 0.594 nan 8.380 nan 0.000 0.424 121 Q N 0.303 120.068 119.800 -0.058 0.000 2.050 121 Q HA 0.023 4.362 4.340 -0.001 0.000 0.202 121 Q C 2.112 177.987 176.000 -0.208 0.000 0.980 121 Q CA 1.547 57.291 55.803 -0.097 0.000 0.840 121 Q CB -0.153 28.517 28.738 -0.113 0.000 0.898 121 Q HN 0.399 nan 8.270 nan 0.000 0.424 122 A N 0.241 122.813 122.820 -0.414 0.000 1.898 122 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 122 A C 2.321 179.718 177.584 -0.311 0.000 1.181 122 A CA 1.276 53.033 52.037 -0.466 0.000 0.620 122 A CB -0.647 17.898 19.000 -0.759 0.000 0.819 122 A HN 0.204 nan 8.150 nan 0.000 0.442 123 V N -1.572 118.150 119.914 -0.319 0.000 2.270 123 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 123 V C 2.345 178.164 176.094 -0.458 0.000 1.043 123 V CA 1.962 64.018 62.300 -0.406 0.000 1.014 123 V CB -0.933 30.550 31.823 -0.566 0.000 0.645 123 V HN 0.667 nan 8.190 nan 0.000 0.447 124 Y N 0.610 120.880 120.300 -0.050 0.000 2.448 124 Y HA 0.231 4.781 4.550 -0.001 0.000 0.289 124 Y C 2.374 178.251 175.900 -0.039 0.000 1.114 124 Y CA 0.793 58.874 58.100 -0.032 0.000 1.235 124 Y CB -0.689 37.757 38.460 -0.023 0.000 1.045 124 Y HN 0.242 nan 8.280 nan 0.000 0.554 125 G N -0.929 107.895 108.800 0.040 0.000 2.595 125 G HA2 0.392 4.351 3.960 -0.001 0.000 0.213 125 G HA3 0.392 4.351 3.960 -0.001 0.000 0.213 125 G C 0.772 175.653 174.900 -0.031 0.000 1.141 125 G CA 0.418 45.523 45.100 0.008 0.000 0.806 125 G HN 0.601 nan 8.290 nan 0.000 0.530 126 G N -0.614 108.137 108.800 -0.082 0.000 2.829 126 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.628 126 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.628 126 G C -0.342 174.497 174.900 -0.102 0.000 1.412 126 G CA -0.356 44.691 45.100 -0.088 0.000 0.864 126 G HN 0.718 nan 8.290 nan 0.000 0.544 127 L N 1.889 123.057 121.223 -0.091 0.000 2.556 127 L HA 0.307 4.647 4.340 -0.001 0.000 0.243 127 L C -1.471 175.403 176.870 0.006 0.000 1.331 127 L CA -1.375 53.422 54.840 -0.071 0.000 0.927 127 L CB 1.068 43.018 42.059 -0.182 0.000 1.219 127 L HN 0.560 nan 8.230 nan 0.000 0.490 128 P HA 0.034 nan 4.420 nan 0.000 0.262 128 P C 0.413 177.764 177.300 0.086 0.000 1.182 128 P CA -0.012 63.123 63.100 0.057 0.000 0.761 128 P CB 1.829 33.547 31.700 0.030 0.000 0.795 129 A N 2.719 125.632 122.820 0.155 0.000 2.267 129 A HA 0.129 4.449 4.320 -0.001 0.000 0.213 129 A C 1.063 178.721 177.584 0.122 0.000 1.192 129 A CA 0.065 52.227 52.037 0.208 0.000 0.851 129 A CB -0.449 18.748 19.000 0.328 0.000 0.881 129 A HN 0.673 nan 8.150 nan 0.000 0.494 130 S N 0.949 116.598 115.700 -0.085 0.000 2.549 130 S HA 0.562 5.032 4.470 -0.001 0.000 0.283 130 S C 0.001 174.424 174.600 -0.294 0.000 1.320 130 S CA -0.354 57.498 58.200 -0.580 0.000 1.058 130 S CB 0.998 63.874 63.200 -0.540 0.000 0.882 130 S HN 0.363 nan 8.310 nan 0.000 0.498 131 R N 1.404 121.713 120.500 -0.318 0.000 2.836 131 R HA 0.472 4.811 4.340 -0.001 0.000 0.269 131 R C -0.833 175.371 176.300 -0.160 0.000 1.010 131 R CA -0.697 55.307 56.100 -0.159 0.000 0.930 131 R CB 1.396 31.647 30.300 -0.082 0.000 1.218 131 R HN 0.807 nan 8.270 nan 0.000 0.473 132 E N 1.034 121.174 120.200 -0.099 0.000 2.191 132 E HA 0.449 4.799 4.350 -0.001 0.000 0.278 132 E C -0.265 176.292 176.600 -0.071 0.000 0.972 132 E CA -0.873 55.480 56.400 -0.077 0.000 0.804 132 E CB 2.045 31.718 29.700 -0.045 0.000 1.110 132 E HN 0.362 nan 8.360 nan 0.000 0.394 133 V N -0.704 119.164 119.914 -0.076 0.000 3.074 133 V HA 0.341 4.461 4.120 -0.001 0.000 0.314 133 V C 0.137 176.224 176.094 -0.011 0.000 1.117 133 V CA -0.757 61.502 62.300 -0.070 0.000 1.014 133 V CB 2.017 33.745 31.823 -0.159 0.000 1.057 133 V HN 0.594 nan 8.190 nan 0.000 0.438 134 D N 0.486 120.886 120.400 -0.000 0.000 2.249 134 D HA 0.011 4.650 4.640 -0.001 0.000 0.205 134 D C 0.983 177.309 176.300 0.043 0.000 0.962 134 D CA 0.699 54.710 54.000 0.018 0.000 0.860 134 D CB 0.368 41.173 40.800 0.008 0.000 0.955 134 D HN 0.758 nan 8.370 nan 0.000 0.505 135 R N 2.114 122.652 120.500 0.063 0.000 2.441 135 R HA 0.360 4.700 4.340 -0.001 0.000 0.284 135 R C -2.596 173.825 176.300 0.202 0.000 1.070 135 R CA -1.276 54.881 56.100 0.094 0.000 1.047 135 R CB 0.394 30.742 30.300 0.080 0.000 1.016 135 R HN -0.160 nan 8.270 nan 0.000 0.477 136 P HA 0.217 nan 4.420 nan 0.000 0.279 136 P C -2.521 174.630 177.300 -0.249 0.000 1.252 136 P CA -1.866 61.217 63.100 -0.028 0.000 0.811 136 P CB 0.506 32.166 31.700 -0.067 0.000 1.035 137 P HA 0.062 nan 4.420 nan 0.000 0.268 137 P C 0.573 177.619 177.300 -0.423 0.000 1.204 137 P CA 0.083 62.667 63.100 -0.861 0.000 0.768 137 P CB 1.061 32.072 31.700 -1.148 0.000 0.842 138 K N 2.255 122.417 120.400 -0.397 0.000 2.228 138 K HA 0.034 4.353 4.320 -0.001 0.000 0.202 138 K C 0.139 176.226 176.600 -0.855 0.000 1.051 138 K CA 0.759 56.647 56.287 -0.666 0.000 0.960 138 K CB 0.024 31.964 32.500 -0.934 0.000 0.743 138 K HN 0.390 nan 8.250 nan 0.000 0.458 139 F N 0.572 120.402 119.950 -0.200 0.000 2.594 139 F HA 0.383 4.909 4.527 -0.001 0.000 0.335 139 F C -0.255 175.437 175.800 -0.181 0.000 1.058 139 F CA -1.127 56.681 58.000 -0.318 0.000 0.981 139 F CB 1.552 40.134 39.000 -0.697 0.000 1.289 139 F HN -0.223 nan 8.300 nan 0.000 0.490 140 K N -0.738 119.702 120.400 0.066 0.000 2.522 140 K HA 0.436 4.756 4.320 -0.001 0.000 0.275 140 K C -1.521 175.106 176.600 0.044 0.000 1.006 140 K CA -1.079 55.244 56.287 0.061 0.000 0.890 140 K CB 1.564 34.072 32.500 0.014 0.000 1.475 140 K HN 0.572 nan 8.250 nan 0.000 0.441 141 E N 0.019 120.252 120.200 0.055 0.000 2.529 141 E HA 0.073 4.422 4.350 -0.001 0.000 0.259 141 E C 0.629 177.229 176.600 0.001 0.000 0.966 141 E CA 1.658 58.076 56.400 0.030 0.000 0.937 141 E CB 0.245 29.966 29.700 0.035 0.000 0.923 141 E HN 0.892 nan 8.360 nan 0.000 0.468 142 G N 3.426 112.214 108.800 -0.021 0.000 2.258 142 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.233 142 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.233 142 G C -0.088 174.780 174.900 -0.052 0.000 1.006 142 G CA -0.106 44.975 45.100 -0.032 0.000 0.620 142 G HN 0.579 nan 8.290 nan 0.000 0.511 143 D N 0.875 121.241 120.400 -0.057 0.000 2.455 143 D HA 0.414 5.053 4.640 -0.001 0.000 0.241 143 D C 0.609 176.829 176.300 -0.134 0.000 1.138 143 D CA 0.217 54.174 54.000 -0.072 0.000 0.877 143 D CB 1.631 42.404 40.800 -0.046 0.000 1.187 143 D HN 0.227 nan 8.370 nan 0.000 0.451 144 V N 3.381 123.223 119.914 -0.119 0.000 2.383 144 V HA 0.324 4.444 4.120 -0.001 0.000 0.275 144 V C 0.523 176.512 176.094 -0.175 0.000 1.036 144 V CA -0.545 61.669 62.300 -0.143 0.000 0.889 144 V CB 1.116 32.882 31.823 -0.095 0.000 0.985 144 V HN 0.377 nan 8.190 nan 0.000 0.459 145 V N 2.908 122.681 119.914 -0.235 0.000 3.074 145 V HA 0.754 4.873 4.120 -0.001 0.000 0.314 145 V C -0.468 175.549 176.094 -0.129 0.000 1.117 145 V CA -1.178 60.963 62.300 -0.265 0.000 1.014 145 V CB 2.132 33.652 31.823 -0.506 0.000 1.057 145 V HN 0.833 nan 8.190 nan 0.000 0.438 146 R N 1.407 121.858 120.500 -0.081 0.000 2.480 146 R HA 0.511 4.850 4.340 -0.001 0.000 0.306 146 R C -1.616 174.732 176.300 0.080 0.000 0.958 146 R CA -0.670 55.451 56.100 0.035 0.000 0.861 146 R CB 1.679 31.987 30.300 0.013 0.000 1.171 146 R HN 0.837 nan 8.270 nan 0.000 0.445 147 F N 2.708 122.680 119.950 0.036 0.000 2.443 147 F HA 0.110 4.637 4.527 -0.001 0.000 0.353 147 F C 0.775 176.554 175.800 -0.036 0.000 1.101 147 F CA 0.703 58.713 58.000 0.016 0.000 1.226 147 F CB 1.250 40.215 39.000 -0.059 0.000 1.140 147 F HN 0.521 nan 8.300 nan 0.000 0.557 148 S N 2.650 118.259 115.700 -0.153 0.000 2.558 148 S HA -0.027 4.442 4.470 -0.001 0.000 0.287 148 S C 1.080 175.730 174.600 0.083 0.000 1.321 148 S CA 0.176 58.343 58.200 -0.055 0.000 1.048 148 S CB 0.411 63.514 63.200 -0.162 0.000 0.844 148 S HN 0.842 nan 8.310 nan 0.000 0.512 149 T N 1.792 116.367 114.554 0.034 0.000 3.145 149 T HA 0.533 4.883 4.350 -0.001 0.000 0.255 149 T C 0.482 175.185 174.700 0.006 0.000 1.039 149 T CA 0.053 62.166 62.100 0.023 0.000 0.928 149 T CB -0.130 68.742 68.868 0.007 0.000 1.029 149 T HN 0.771 nan 8.240 nan 0.000 0.554 150 A N 1.913 124.733 122.820 0.000 0.000 2.466 150 A HA 0.547 4.866 4.320 -0.001 0.000 0.238 150 A C 0.771 178.347 177.584 -0.015 0.000 1.074 150 A CA -0.223 51.810 52.037 -0.007 0.000 0.774 150 A CB 0.100 19.095 19.000 -0.008 0.000 1.015 150 A HN 0.817 nan 8.150 nan 0.000 0.498 151 S N 2.003 117.696 115.700 -0.012 0.000 2.112 151 S HA 0.469 4.939 4.470 -0.001 0.000 0.151 151 S C -2.393 172.201 174.600 -0.010 0.000 1.723 151 S CA -1.001 57.191 58.200 -0.014 0.000 1.263 151 S CB 0.238 63.433 63.200 -0.007 0.000 1.194 151 S HN 0.677 nan 8.310 nan 0.000 0.419 152 P HA 0.232 nan 4.420 nan 0.000 0.266 152 P C 0.065 177.359 177.300 -0.009 0.000 1.195 152 P CA -0.251 62.834 63.100 -0.025 0.000 0.768 152 P CB 1.023 32.686 31.700 -0.061 0.000 0.838 153 K N 1.021 121.428 120.400 0.011 0.000 2.365 153 K HA 0.100 4.419 4.320 -0.001 0.000 0.197 153 K C 1.452 178.102 176.600 0.084 0.000 1.042 153 K CA 0.592 56.911 56.287 0.053 0.000 0.987 153 K CB 0.012 32.548 32.500 0.060 0.000 0.779 153 K HN 0.615 nan 8.250 nan 0.000 0.484 154 G N -0.264 108.524 108.800 -0.020 0.000 2.532 154 G HA2 0.035 3.995 3.960 -0.001 0.000 0.291 154 G HA3 0.035 3.995 3.960 -0.001 0.000 0.291 154 G C -1.079 173.531 174.900 -0.483 0.000 1.349 154 G CA -0.494 44.484 45.100 -0.204 0.000 1.038 154 G HN 0.196 nan 8.290 nan 0.000 0.518 155 H N -0.673 117.660 119.070 -1.229 0.000 2.897 155 H HA 0.489 5.045 4.556 -0.001 0.000 0.347 155 H C 0.211 175.303 175.328 -0.393 0.000 1.068 155 H CA 1.048 56.580 56.048 -0.861 0.000 1.426 155 H CB 0.588 29.778 29.762 -0.954 0.000 1.410 155 H HN 0.682 nan 8.280 nan 0.000 0.597 156 A N 4.299 126.579 122.820 -0.901 0.000 2.586 156 A HA 0.471 4.791 4.320 -0.001 0.000 0.291 156 A C -0.990 176.359 177.584 -0.391 0.000 1.062 156 A CA -0.989 50.719 52.037 -0.549 0.000 0.666 156 A CB 1.322 20.169 19.000 -0.256 0.000 1.281 156 A HN 0.658 nan 8.150 nan 0.000 0.421 157 R N 0.909 121.404 120.500 -0.009 0.000 3.472 157 R HA 0.266 4.606 4.340 -0.001 0.000 0.322 157 R C -0.759 175.811 176.300 0.450 0.000 1.330 157 R CA -0.046 56.227 56.100 0.289 0.000 1.387 157 R CB 0.044 30.643 30.300 0.499 0.000 1.446 157 R HN 0.574 nan 8.270 nan 0.000 0.628 158 R N 0.492 121.086 120.500 0.157 0.000 2.664 158 R HA 0.360 4.700 4.340 -0.001 0.000 0.281 158 R C -0.192 176.051 176.300 -0.095 0.000 1.383 158 R CA -0.374 55.759 56.100 0.055 0.000 1.563 158 R CB 1.407 31.669 30.300 -0.063 0.000 1.131 158 R HN 0.192 nan 8.270 nan 0.000 0.599 159 A N 1.685 124.428 122.820 -0.129 0.000 2.567 159 A HA -0.030 4.289 4.320 -0.001 0.000 0.240 159 A C 1.125 178.467 177.584 -0.402 0.000 1.053 159 A CA 0.046 51.954 52.037 -0.215 0.000 0.755 159 A CB 0.240 19.123 19.000 -0.195 0.000 0.978 159 A HN 0.766 nan 8.150 nan 0.000 0.507 160 R N 1.092 121.474 120.500 -0.197 0.000 2.139 160 R HA -0.228 4.112 4.340 -0.001 0.000 0.243 160 R C 1.615 177.780 176.300 -0.226 0.000 1.145 160 R CA 2.298 58.292 56.100 -0.177 0.000 0.976 160 R CB -0.478 29.778 30.300 -0.073 0.000 0.866 160 R HN 1.044 nan 8.270 nan 0.000 0.449 161 Y N -0.779 119.346 120.300 -0.293 0.000 2.497 161 Y HA -0.043 4.506 4.550 -0.001 0.000 0.292 161 Y C 1.590 177.091 175.900 -0.665 0.000 1.137 161 Y CA 0.574 58.447 58.100 -0.378 0.000 1.285 161 Y CB -0.158 38.181 38.460 -0.201 0.000 0.991 161 Y HN -0.102 nan 8.280 nan 0.000 0.556 162 V N -1.836 117.313 119.914 -1.275 0.000 3.661 162 V HA 0.311 4.430 4.120 -0.001 0.000 0.271 162 V C 0.901 176.318 176.094 -1.128 0.000 1.315 162 V CA -0.551 60.824 62.300 -1.542 0.000 1.072 162 V CB -0.530 29.903 31.823 -2.316 0.000 0.830 162 V HN 0.137 nan 8.190 nan 0.000 0.443 163 R N 1.654 121.689 120.500 -0.775 0.000 2.538 163 R HA 0.396 4.735 4.340 -0.001 0.000 0.282 163 R C 1.462 177.661 176.300 -0.169 0.000 1.009 163 R CA 0.910 56.826 56.100 -0.307 0.000 1.063 163 R CB 0.124 30.320 30.300 -0.173 0.000 0.945 163 R HN 0.698 nan 8.270 nan 0.000 0.414 164 G N 1.752 110.550 108.800 -0.003 0.000 2.189 164 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.267 164 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.267 164 G C 0.000 174.881 174.900 -0.033 0.000 0.975 164 G CA 0.197 45.290 45.100 -0.011 0.000 0.644 164 G HN 0.415 nan 8.290 nan 0.000 0.537 165 K N 0.745 121.096 120.400 -0.082 0.000 2.118 165 K HA 0.594 4.914 4.320 -0.001 0.000 0.264 165 K C 0.189 176.894 176.600 0.175 0.000 1.000 165 K CA -0.150 56.101 56.287 -0.060 0.000 0.929 165 K CB 1.079 33.384 32.500 -0.326 0.000 1.021 165 K HN 0.111 nan 8.250 nan 0.000 0.463 166 T N 0.662 115.315 114.554 0.166 0.000 2.795 166 T HA 0.622 4.972 4.350 -0.001 0.000 0.282 166 T C 0.143 174.891 174.700 0.080 0.000 0.980 166 T CA -0.624 61.549 62.100 0.122 0.000 1.012 166 T CB 1.551 70.431 68.868 0.021 0.000 0.936 166 T HN 0.684 nan 8.240 nan 0.000 0.457 167 G N 1.238 109.923 108.800 -0.192 0.000 2.788 167 G HA2 0.658 4.617 3.960 -0.001 0.000 0.293 167 G HA3 0.658 4.617 3.960 -0.001 0.000 0.293 167 G C -1.244 173.394 174.900 -0.437 0.000 1.392 167 G CA -0.651 44.099 45.100 -0.582 0.000 0.810 167 G HN 0.596 nan 8.290 nan 0.000 0.508 168 T N 0.388 114.673 114.554 -0.448 0.000 2.807 168 T HA 0.475 4.825 4.350 -0.001 0.000 0.279 168 T C 0.016 174.553 174.700 -0.271 0.000 0.993 168 T CA -0.287 61.639 62.100 -0.290 0.000 0.970 168 T CB 1.763 70.512 68.868 -0.198 0.000 0.950 168 T HN 0.403 nan 8.240 nan 0.000 0.441 169 V N 4.354 124.145 119.914 -0.205 0.000 2.485 169 V HA 0.031 4.150 4.120 -0.001 0.000 0.287 169 V C 1.249 177.317 176.094 -0.044 0.000 1.022 169 V CA 0.287 62.511 62.300 -0.127 0.000 1.067 169 V CB 0.731 32.477 31.823 -0.128 0.000 0.967 169 V HN 0.852 nan 8.190 nan 0.000 0.479 170 V N 3.988 123.909 119.914 0.011 0.000 2.672 170 V HA 0.197 4.317 4.120 -0.001 0.000 0.242 170 V C 0.657 176.785 176.094 0.057 0.000 1.059 170 V CA 1.024 63.366 62.300 0.070 0.000 1.081 170 V CB -0.051 31.886 31.823 0.191 0.000 0.752 170 V HN 0.881 nan 8.190 nan 0.000 0.472 171 K N -0.657 119.762 120.400 0.032 0.000 2.572 171 K HA 0.332 4.652 4.320 -0.001 0.000 0.263 171 K C -1.645 174.873 176.600 -0.138 0.000 0.932 171 K CA -0.691 55.548 56.287 -0.080 0.000 0.838 171 K CB 1.809 34.180 32.500 -0.215 0.000 1.366 171 K HN 0.275 nan 8.250 nan 0.000 0.425 172 H N 2.612 121.580 119.070 -0.169 0.000 2.519 172 H HA 0.315 4.871 4.556 -0.001 0.000 0.316 172 H C -0.108 175.047 175.328 -0.289 0.000 1.065 172 H CA -0.062 55.873 56.048 -0.190 0.000 1.264 172 H CB 0.679 30.435 29.762 -0.010 0.000 1.413 172 H HN 0.584 nan 8.280 nan 0.000 0.465 173 H N 3.615 122.404 119.070 -0.470 0.000 2.551 173 H HA 0.256 4.811 4.556 -0.001 0.000 0.271 173 H C 1.136 176.287 175.328 -0.294 0.000 0.984 173 H CA 0.627 56.500 56.048 -0.291 0.000 1.164 173 H CB 0.424 30.104 29.762 -0.137 0.000 1.437 173 H HN 0.922 nan 8.280 nan 0.000 0.550 174 G N 0.456 108.838 108.800 -0.696 0.000 2.549 174 G HA2 0.028 3.988 3.960 -0.001 0.000 0.404 174 G HA3 0.028 3.988 3.960 -0.001 0.000 0.404 174 G C -0.823 174.114 174.900 0.062 0.000 1.292 174 G CA -0.455 44.507 45.100 -0.231 0.000 0.935 174 G HN 0.513 nan 8.290 nan 0.000 0.512 175 A N -0.678 122.092 122.820 -0.083 0.000 2.303 175 A HA 0.933 5.252 4.320 -0.001 0.000 0.317 175 A C -0.826 176.616 177.584 -0.238 0.000 1.149 175 A CA -0.176 51.786 52.037 -0.124 0.000 0.822 175 A CB 0.938 19.734 19.000 -0.340 0.000 1.131 175 A HN 1.496 nan 8.150 nan 0.000 0.493 176 Y N -0.309 120.042 120.300 0.085 0.000 2.644 176 Y HA 0.431 4.980 4.550 -0.001 0.000 0.338 176 Y C 0.254 176.322 175.900 0.279 0.000 1.119 176 Y CA -0.881 57.331 58.100 0.187 0.000 1.060 176 Y CB 1.200 39.810 38.460 0.250 0.000 1.294 176 Y HN 0.596 nan 8.280 nan 0.000 0.472 177 I N 2.283 123.088 120.570 0.393 0.000 2.826 177 I HA -0.212 3.957 4.170 -0.001 0.000 0.295 177 I C -0.600 175.674 176.117 0.261 0.000 1.213 177 I CA 0.627 62.087 61.300 0.267 0.000 1.436 177 I CB 0.047 38.172 38.000 0.209 0.000 1.348 177 I HN 0.424 nan 8.210 nan 0.000 0.570 178 Y N 9.984 130.241 120.300 -0.071 0.000 2.383 178 Y HA 0.283 4.832 4.550 -0.001 0.000 0.344 178 Y C -1.915 173.763 175.900 -0.369 0.000 0.986 178 Y CA -2.895 54.974 58.100 -0.385 0.000 1.175 178 Y CB 0.951 39.287 38.460 -0.206 0.000 1.152 178 Y HN 0.397 nan 8.280 nan 0.000 0.511 179 P HA -0.149 nan 4.420 nan 0.000 0.215 179 P C 0.811 177.822 177.300 -0.482 0.000 1.153 179 P CA 1.927 64.731 63.100 -0.494 0.000 0.853 179 P CB 0.481 31.843 31.700 -0.563 0.000 0.788 180 D N -1.615 118.200 120.400 -0.974 0.000 2.265 180 D HA -0.123 4.517 4.640 -0.001 0.000 0.208 180 D C 1.810 177.858 176.300 -0.420 0.000 0.977 180 D CA 1.799 55.375 54.000 -0.706 0.000 0.871 180 D CB -0.710 39.619 40.800 -0.785 0.000 0.925 180 D HN 0.335 nan 8.370 nan 0.000 0.485 181 T N -2.585 111.745 114.554 -0.374 0.000 3.045 181 T HA 0.297 4.646 4.350 -0.001 0.000 0.239 181 T C 2.126 176.779 174.700 -0.078 0.000 1.008 181 T CA 0.505 62.539 62.100 -0.109 0.000 1.143 181 T CB -0.479 68.414 68.868 0.042 0.000 0.894 181 T HN 0.039 nan 8.240 nan 0.000 0.451 182 A N 2.018 124.790 122.820 -0.080 0.000 1.883 182 A HA 0.206 4.526 4.320 -0.001 0.000 0.217 182 A C 2.617 180.179 177.584 -0.037 0.000 1.186 182 A CA 1.811 53.828 52.037 -0.033 0.000 0.624 182 A CB -1.643 17.351 19.000 -0.010 0.000 0.822 182 A HN 0.631 nan 8.150 nan 0.000 0.444 183 G N -1.070 107.695 108.800 -0.059 0.000 2.598 183 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.215 183 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.215 183 G C 0.898 175.756 174.900 -0.071 0.000 1.131 183 G CA 0.682 45.704 45.100 -0.130 0.000 0.785 183 G HN 0.535 nan 8.290 nan 0.000 0.539 184 N N 0.319 118.980 118.700 -0.066 0.000 2.234 184 N HA 0.145 4.885 4.740 -0.001 0.000 0.227 184 N C 1.387 176.926 175.510 0.048 0.000 1.151 184 N CA 0.565 53.607 53.050 -0.013 0.000 0.865 184 N CB 0.790 39.221 38.487 -0.094 0.000 1.066 184 N HN 0.283 nan 8.380 nan 0.000 0.515 185 G N 1.119 109.946 108.800 0.045 0.000 2.179 185 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.257 185 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.257 185 G C 0.506 175.418 174.900 0.020 0.000 1.010 185 G CA 0.114 45.237 45.100 0.038 0.000 0.736 185 G HN 0.401 nan 8.290 nan 0.000 0.513 186 L N -0.070 121.159 121.223 0.010 0.000 2.769 186 L HA 0.515 4.855 4.340 -0.001 0.000 0.240 186 L C 1.490 178.371 176.870 0.018 0.000 1.163 186 L CA 0.226 55.073 54.840 0.013 0.000 0.962 186 L CB -0.175 41.891 42.059 0.012 0.000 1.258 186 L HN 1.036 nan 8.230 nan 0.000 0.513 187 G N 0.470 109.279 108.800 0.014 0.000 2.712 187 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.683 187 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.683 187 G C 0.218 175.139 174.900 0.035 0.000 1.320 187 G CA -0.256 44.856 45.100 0.021 0.000 0.847 187 G HN 0.249 nan 8.290 nan 0.000 0.553 188 E N -0.782 119.444 120.200 0.044 0.000 2.077 188 E HA -0.054 4.296 4.350 -0.001 0.000 0.193 188 E C 1.574 178.232 176.600 0.096 0.000 0.989 188 E CA 1.080 57.520 56.400 0.066 0.000 0.800 188 E CB -0.242 29.494 29.700 0.060 0.000 0.746 188 E HN 0.996 nan 8.360 nan 0.000 0.452 189 C N 1.984 121.331 119.300 0.078 0.000 2.955 189 C HA -0.107 4.353 4.460 -0.001 0.000 0.234 189 C C -2.202 172.840 174.990 0.086 0.000 1.398 189 C CA -0.928 58.139 59.018 0.083 0.000 2.269 189 C CB -2.582 25.232 27.740 0.123 0.000 1.470 189 C HN 0.256 nan 8.230 nan 0.000 0.438 190 P HA 0.131 nan 4.420 nan 0.000 0.264 190 P C 0.371 177.663 177.300 -0.014 0.000 1.179 190 P CA 1.157 64.290 63.100 0.055 0.000 0.763 190 P CB 0.493 32.194 31.700 0.001 0.000 0.806 191 E N 1.324 121.558 120.200 0.056 0.000 2.340 191 E HA 0.255 4.604 4.350 -0.001 0.000 0.273 191 E C -0.270 176.392 176.600 0.103 0.000 0.891 191 E CA -0.679 55.724 56.400 0.005 0.000 0.757 191 E CB 1.173 30.812 29.700 -0.101 0.000 1.231 191 E HN 0.531 nan 8.360 nan 0.000 0.439 192 H N 1.151 120.300 119.070 0.133 0.000 2.897 192 H HA 0.101 4.657 4.556 -0.001 0.000 0.347 192 H C -0.194 175.085 175.328 -0.083 0.000 1.068 192 H CA 0.199 56.289 56.048 0.069 0.000 1.426 192 H CB 0.763 30.560 29.762 0.059 0.000 1.410 192 H HN 0.161 nan 8.280 nan 0.000 0.597 193 L N 4.140 125.283 121.223 -0.134 0.000 2.334 193 L HA 0.355 4.695 4.340 -0.001 0.000 0.276 193 L C -1.513 175.110 176.870 -0.410 0.000 1.014 193 L CA -0.545 54.092 54.840 -0.338 0.000 0.815 193 L CB 0.962 42.766 42.059 -0.425 0.000 1.268 193 L HN 0.415 nan 8.230 nan 0.000 0.428 194 Y N 1.359 121.694 120.300 0.059 0.000 2.524 194 Y HA 0.542 5.091 4.550 -0.001 0.000 0.347 194 Y C -0.014 175.942 175.900 0.094 0.000 1.005 194 Y CA -0.910 57.247 58.100 0.095 0.000 1.025 194 Y CB 2.245 40.770 38.460 0.108 0.000 1.275 194 Y HN 0.435 nan 8.280 nan 0.000 0.460 195 T N 3.120 117.829 114.554 0.258 0.000 2.767 195 T HA 0.568 4.917 4.350 -0.001 0.000 0.288 195 T C -0.617 174.187 174.700 0.173 0.000 0.963 195 T CA -0.511 61.745 62.100 0.260 0.000 1.019 195 T CB 0.514 69.581 68.868 0.332 0.000 0.923 195 T HN 0.336 nan 8.240 nan 0.000 0.468 196 V N 4.138 124.132 119.914 0.133 0.000 2.555 196 V HA 0.529 4.648 4.120 -0.001 0.000 0.302 196 V C 0.191 176.062 176.094 -0.371 0.000 1.038 196 V CA -1.112 61.097 62.300 -0.151 0.000 0.887 196 V CB 1.920 33.608 31.823 -0.226 0.000 0.991 196 V HN 0.715 nan 8.190 nan 0.000 0.434 197 R N 3.258 123.393 120.500 -0.608 0.000 2.265 197 R HA 0.579 4.918 4.340 -0.001 0.000 0.319 197 R C -1.840 174.020 176.300 -0.734 0.000 1.006 197 R CA -0.282 55.352 56.100 -0.776 0.000 0.880 197 R CB 0.687 30.517 30.300 -0.782 0.000 1.077 197 R HN 0.564 nan 8.270 nan 0.000 0.454 198 F N 2.288 122.081 119.950 -0.261 0.000 2.493 198 F HA 0.224 4.750 4.527 -0.001 0.000 0.329 198 F C 0.679 176.393 175.800 -0.144 0.000 1.126 198 F CA -0.747 57.144 58.000 -0.181 0.000 0.937 198 F CB 2.169 41.057 39.000 -0.187 0.000 1.146 198 F HN 0.492 nan 8.300 nan 0.000 0.442 199 T N -0.529 114.050 114.554 0.041 0.000 2.898 199 T HA 0.384 4.734 4.350 -0.001 0.000 0.301 199 T C 1.173 175.893 174.700 0.034 0.000 1.049 199 T CA -0.201 61.918 62.100 0.032 0.000 1.095 199 T CB 1.569 70.445 68.868 0.015 0.000 0.976 199 T HN 0.738 nan 8.240 nan 0.000 0.539 200 A N 1.390 124.260 122.820 0.084 0.000 1.972 200 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 200 A C 2.476 180.112 177.584 0.086 0.000 1.169 200 A CA 0.994 53.116 52.037 0.141 0.000 0.635 200 A CB -0.724 18.435 19.000 0.265 0.000 0.810 200 A HN 0.852 nan 8.150 nan 0.000 0.446 201 Q N -0.578 119.261 119.800 0.066 0.000 2.119 201 Q HA -0.202 4.137 4.340 -0.001 0.000 0.201 201 Q C 1.966 177.959 176.000 -0.011 0.000 0.972 201 Q CA 1.772 57.605 55.803 0.049 0.000 0.847 201 Q CB -0.326 28.436 28.738 0.041 0.000 0.903 201 Q HN 0.838 nan 8.270 nan 0.000 0.433 202 E N 0.951 121.124 120.200 -0.044 0.000 2.072 202 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 202 E C 1.990 178.473 176.600 -0.195 0.000 0.985 202 E CA 0.832 57.188 56.400 -0.075 0.000 0.801 202 E CB -0.189 29.498 29.700 -0.022 0.000 0.750 202 E HN 0.290 nan 8.360 nan 0.000 0.452 203 L N -1.321 119.683 121.223 -0.366 0.000 2.044 203 L HA -0.017 4.323 4.340 -0.001 0.000 0.205 203 L C 1.735 178.131 176.870 -0.790 0.000 1.075 203 L CA 1.162 55.535 54.840 -0.778 0.000 0.747 203 L CB -0.363 40.940 42.059 -1.260 0.000 0.903 203 L HN 0.266 nan 8.230 nan 0.000 0.435 204 W N -0.722 120.576 121.300 -0.002 0.000 3.127 204 W HA 0.453 5.113 4.660 -0.000 0.000 0.344 204 W C 1.319 177.832 176.519 -0.010 0.000 1.151 204 W CA 0.215 57.552 57.345 -0.013 0.000 1.765 204 W CB 0.097 29.545 29.460 -0.020 0.000 1.085 204 W HN 0.211 nan 8.180 nan 0.000 0.596 205 G N 2.216 111.083 108.800 0.112 0.000 2.525 205 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.248 205 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.248 205 G C -1.197 173.760 174.900 0.096 0.000 1.238 205 G CA 0.028 45.175 45.100 0.079 0.000 0.926 205 G HN -0.035 nan 8.290 nan 0.000 0.574 206 P HA 0.016 nan 4.420 nan 0.000 0.222 206 P C 1.059 178.402 177.300 0.072 0.000 1.147 206 P CA 1.760 64.897 63.100 0.062 0.000 0.790 206 P CB -0.064 31.660 31.700 0.042 0.000 0.780 207 E N 0.137 120.392 120.200 0.091 0.000 2.516 207 E HA 0.102 4.451 4.350 -0.001 0.000 0.199 207 E C 1.348 178.003 176.600 0.092 0.000 1.069 207 E CA 0.183 56.624 56.400 0.069 0.000 0.876 207 E CB -0.731 28.997 29.700 0.048 0.000 0.843 207 E HN 0.270 nan 8.360 nan 0.000 0.530 208 G N 0.302 109.211 108.800 0.181 0.000 2.476 208 G HA2 0.057 4.017 3.960 -0.001 0.000 0.269 208 G HA3 0.057 4.017 3.960 -0.001 0.000 0.269 208 G C -0.496 174.490 174.900 0.145 0.000 1.195 208 G CA -0.644 44.606 45.100 0.250 0.000 0.843 208 G HN -0.017 nan 8.290 nan 0.000 0.545 209 D N 1.664 122.148 120.400 0.140 0.000 2.450 209 D HA 0.040 4.680 4.640 -0.001 0.000 0.247 209 D C -0.909 175.446 176.300 0.091 0.000 1.162 209 D CA -1.304 52.750 54.000 0.091 0.000 0.879 209 D CB 1.769 42.621 40.800 0.086 0.000 1.163 209 D HN 0.091 nan 8.370 nan 0.000 0.472 210 P HA -0.084 nan 4.420 nan 0.000 0.230 210 P C 0.219 177.552 177.300 0.055 0.000 1.158 210 P CA 0.596 63.730 63.100 0.056 0.000 0.769 210 P CB 0.415 32.140 31.700 0.041 0.000 0.807 211 N N -0.422 118.315 118.700 0.061 0.000 2.672 211 N HA 0.188 4.928 4.740 -0.001 0.000 0.295 211 N C -1.536 174.021 175.510 0.079 0.000 1.924 211 N CA -0.223 52.864 53.050 0.061 0.000 0.851 211 N CB 0.272 38.788 38.487 0.049 0.000 1.281 211 N HN -0.180 nan 8.380 nan 0.000 0.494 212 S N -0.658 115.101 115.700 0.098 0.000 2.541 212 S HA 0.800 5.269 4.470 -0.001 0.000 0.271 212 S C -1.429 173.257 174.600 0.144 0.000 1.133 212 S CA -0.295 57.981 58.200 0.127 0.000 0.876 212 S CB 1.125 64.406 63.200 0.134 0.000 1.105 212 S HN 0.065 nan 8.310 nan 0.000 0.470 213 S N 1.268 117.077 115.700 0.182 0.000 2.564 213 S HA 0.722 5.191 4.470 -0.001 0.000 0.274 213 S C -1.454 173.298 174.600 0.254 0.000 1.124 213 S CA -0.556 57.743 58.200 0.165 0.000 0.869 213 S CB 1.810 65.067 63.200 0.094 0.000 1.105 213 S HN 0.639 nan 8.310 nan 0.000 0.472 214 V N 2.861 122.907 119.914 0.219 0.000 2.448 214 V HA 0.456 4.575 4.120 -0.001 0.000 0.295 214 V C -1.561 174.709 176.094 0.293 0.000 1.025 214 V CA -0.610 61.897 62.300 0.345 0.000 0.859 214 V CB 1.051 33.104 31.823 0.383 0.000 0.988 214 V HN 0.829 nan 8.190 nan 0.000 0.431 215 Y N 4.424 124.892 120.300 0.279 0.000 2.341 215 Y HA 0.568 5.117 4.550 -0.001 0.000 0.340 215 Y C -0.419 175.692 175.900 0.351 0.000 0.997 215 Y CA -0.594 57.664 58.100 0.262 0.000 1.149 215 Y CB 1.159 39.715 38.460 0.160 0.000 1.171 215 Y HN 0.641 nan 8.280 nan 0.000 0.494 216 Y N 2.407 122.912 120.300 0.343 0.000 2.442 216 Y HA 0.396 4.945 4.550 -0.001 0.000 0.344 216 Y C -1.003 175.068 175.900 0.284 0.000 0.976 216 Y CA -1.242 57.038 58.100 0.300 0.000 1.040 216 Y CB 1.194 39.808 38.460 0.257 0.000 1.228 216 Y HN 0.549 nan 8.280 nan 0.000 0.451 217 D N 4.541 124.905 120.400 -0.061 0.000 2.312 217 D HA 0.313 4.953 4.640 -0.001 0.000 0.252 217 D C -1.036 175.348 176.300 0.139 0.000 1.150 217 D CA 0.304 54.280 54.000 -0.039 0.000 0.870 217 D CB 0.699 41.313 40.800 -0.311 0.000 1.153 217 D HN 0.456 nan 8.370 nan 0.000 0.457 218 C N 3.750 123.203 119.300 0.255 0.000 2.369 218 C HA 0.370 4.830 4.460 -0.001 0.000 0.322 218 C C 0.292 175.376 174.990 0.157 0.000 1.258 218 C CA -1.260 58.034 59.018 0.461 0.000 1.487 218 C CB 0.669 28.767 27.740 0.597 0.000 2.165 218 C HN 0.517 nan 8.230 nan 0.000 0.483 219 W N 1.725 122.930 121.300 -0.159 0.000 2.184 219 W HA 0.131 4.790 4.660 -0.001 0.000 0.338 219 W C 1.425 177.949 176.519 0.008 0.000 1.257 219 W CA 0.178 57.428 57.345 -0.157 0.000 1.243 219 W CB 0.508 29.754 29.460 -0.357 0.000 1.122 219 W HN 0.919 nan 8.180 nan 0.000 0.585 220 E N 1.585 122.022 120.200 0.394 0.000 2.108 220 E HA -0.247 4.103 4.350 -0.001 0.000 0.203 220 E C -0.719 176.069 176.600 0.313 0.000 1.022 220 E CA 2.090 58.770 56.400 0.467 0.000 0.823 220 E CB -0.716 29.243 29.700 0.432 0.000 0.744 220 E HN 0.115 nan 8.360 nan 0.000 0.456 221 P HA -0.133 nan 4.420 nan 0.000 0.225 221 P C 0.336 177.805 177.300 0.282 0.000 1.148 221 P CA 0.922 64.134 63.100 0.186 0.000 0.779 221 P CB -0.017 31.757 31.700 0.123 0.000 0.780 222 Y N -0.248 120.072 120.300 0.033 0.000 2.439 222 Y HA 0.063 4.613 4.550 -0.001 0.000 0.292 222 Y C 1.539 177.150 175.900 -0.480 0.000 1.130 222 Y CA -0.359 57.545 58.100 -0.327 0.000 1.254 222 Y CB -0.802 37.416 38.460 -0.405 0.000 1.000 222 Y HN 0.020 nan 8.280 nan 0.000 0.554 223 I N -1.011 119.530 120.570 -0.048 0.000 2.689 223 I HA 0.574 4.743 4.170 -0.001 0.000 0.299 223 I C -0.617 175.424 176.117 -0.126 0.000 1.059 223 I CA -1.221 59.973 61.300 -0.176 0.000 1.055 223 I CB 2.602 40.407 38.000 -0.326 0.000 1.243 223 I HN -0.034 nan 8.210 nan 0.000 0.425 224 E N 4.485 124.598 120.200 -0.145 0.000 2.317 224 E HA 0.516 4.865 4.350 -0.001 0.000 0.270 224 E C -1.456 175.090 176.600 -0.089 0.000 0.885 224 E CA -1.076 55.330 56.400 0.010 0.000 0.760 224 E CB 2.680 32.410 29.700 0.051 0.000 1.227 224 E HN 0.601 nan 8.360 nan 0.000 0.434 225 L N 2.981 124.260 121.223 0.094 0.000 2.453 225 L HA 0.045 4.385 4.340 -0.001 0.000 0.272 225 L C 0.038 176.909 176.870 0.002 0.000 1.182 225 L CA 0.562 55.435 54.840 0.055 0.000 0.858 225 L CB 1.351 43.529 42.059 0.199 0.000 1.120 225 L HN 0.755 nan 8.230 nan 0.000 0.474 226 V N 1.720 121.614 119.914 -0.033 0.000 2.840 226 V HA 0.308 4.427 4.120 -0.001 0.000 0.234 226 V C -0.290 175.794 176.094 -0.018 0.000 1.159 226 V CA 0.330 62.614 62.300 -0.027 0.000 1.194 226 V CB 0.175 31.972 31.823 -0.043 0.000 0.971 226 V HN 0.749 nan 8.190 nan 0.000 0.494 227 D N -0.309 120.074 120.400 -0.028 0.000 2.896 227 D HA 0.386 5.025 4.640 -0.001 0.000 0.241 227 D C -0.464 175.825 176.300 -0.018 0.000 1.188 227 D CA 0.045 54.033 54.000 -0.020 0.000 0.879 227 D CB 2.490 43.275 40.800 -0.026 0.000 1.553 227 D HN 0.014 nan 8.370 nan 0.000 0.515 228 T N 0.000 114.551 114.554 -0.005 0.000 3.816 228 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 228 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 228 T CB 0.000 68.870 68.868 0.003 0.000 0.612 228 T HN 0.000 nan 8.240 nan 0.000 0.658