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 2fed_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.184 176.094 0.149 0.000 1.182 2 V CA 0.000 62.406 62.300 0.176 0.000 1.235 2 V CB 0.000 31.847 31.823 0.039 0.000 1.184 3 R N 3.753 124.379 120.500 0.212 0.000 2.513 3 R HA 0.795 5.141 4.340 0.011 0.000 0.301 3 R C -1.526 174.878 176.300 0.174 0.000 0.968 3 R CA -0.850 55.337 56.100 0.146 0.000 0.872 3 R CB 2.009 32.363 30.300 0.090 0.000 1.177 3 R HN 0.903 nan 8.270 nan 0.000 0.444 4 L N 5.160 126.469 121.223 0.142 0.000 2.296 4 L HA 0.513 4.860 4.340 0.011 0.000 0.286 4 L C -0.730 176.198 176.870 0.097 0.000 1.023 4 L CA -0.756 54.157 54.840 0.122 0.000 0.812 4 L CB 1.770 43.896 42.059 0.112 0.000 1.223 4 L HN 0.362 nan 8.230 nan 0.000 0.421 5 L N 5.574 126.838 121.223 0.068 0.000 2.518 5 L HA 0.405 4.752 4.340 0.011 0.000 0.262 5 L C -0.903 176.006 176.870 0.065 0.000 0.982 5 L CA -0.294 54.585 54.840 0.066 0.000 0.873 5 L CB 1.618 43.704 42.059 0.045 0.000 1.198 5 L HN 0.667 nan 8.230 nan 0.000 0.427 6 E N 3.010 123.273 120.200 0.104 0.000 2.179 6 E HA 0.580 4.936 4.350 0.011 0.000 0.275 6 E C -0.888 175.794 176.600 0.136 0.000 0.945 6 E CA -0.437 56.053 56.400 0.151 0.000 0.792 6 E CB 2.334 32.189 29.700 0.258 0.000 1.125 6 E HN 0.519 nan 8.360 nan 0.000 0.397 7 S N 0.750 116.526 115.700 0.127 0.000 2.837 7 S HA 0.781 5.257 4.470 0.011 0.000 0.314 7 S C 0.884 175.532 174.600 0.079 0.000 1.098 7 S CA -0.201 58.051 58.200 0.087 0.000 0.903 7 S CB 1.220 64.456 63.200 0.061 0.000 1.310 7 S HN 1.223 nan 8.310 nan 0.000 0.581 8 G N -0.895 107.929 108.800 0.039 0.000 2.176 8 G HA2 0.000 3.967 3.960 0.011 0.000 0.232 8 G HA3 0.000 3.967 3.960 0.011 0.000 0.232 8 G C 0.652 175.532 174.900 -0.033 0.000 0.986 8 G CA 0.166 45.270 45.100 0.006 0.000 0.643 8 G HN 1.321 nan 8.290 nan 0.000 0.522 9 G N -0.570 108.219 108.800 -0.018 0.000 2.583 9 G HA2 0.743 4.709 3.960 0.011 0.000 0.275 9 G HA3 0.743 4.709 3.960 0.011 0.000 0.275 9 G C 0.877 175.763 174.900 -0.024 0.000 1.342 9 G CA 1.280 46.362 45.100 -0.029 0.000 1.030 9 G HN 1.964 nan 8.290 nan 0.000 0.520 10 G N -2.051 106.739 108.800 -0.015 0.000 2.298 10 G HA2 0.357 4.324 3.960 0.011 0.000 0.309 10 G HA3 0.357 4.324 3.960 0.011 0.000 0.309 10 G C -1.332 173.572 174.900 0.006 0.000 1.279 10 G CA -0.200 44.895 45.100 -0.010 0.000 1.042 10 G HN 1.371 nan 8.290 nan 0.000 0.480 11 L N 0.931 122.169 121.223 0.024 0.000 2.276 11 L HA 0.742 5.089 4.340 0.011 0.000 0.286 11 L C 0.504 177.409 176.870 0.058 0.000 1.061 11 L CA -0.454 54.426 54.840 0.067 0.000 0.807 11 L CB 1.178 43.312 42.059 0.125 0.000 1.177 11 L HN 1.367 nan 8.230 nan 0.000 0.429 12 V N 2.136 122.085 119.914 0.059 0.000 2.962 12 V HA 0.585 4.712 4.120 0.011 0.000 0.313 12 V C -0.528 175.592 176.094 0.044 0.000 1.099 12 V CA -0.994 61.327 62.300 0.034 0.000 0.971 12 V CB 1.630 33.454 31.823 0.001 0.000 1.028 12 V HN 0.762 nan 8.190 nan 0.000 0.430 13 Q N 2.001 121.815 119.800 0.023 0.000 2.288 13 Q HA 0.377 4.723 4.340 0.011 0.000 0.254 13 Q C -2.506 173.497 176.000 0.004 0.000 0.932 13 Q CA -1.645 54.168 55.803 0.015 0.000 0.902 13 Q CB 0.936 29.675 28.738 0.003 0.000 1.203 13 Q HN 0.528 nan 8.270 nan 0.000 0.415 14 P HA -0.088 nan 4.420 nan 0.000 0.264 14 P C 0.472 177.762 177.300 -0.017 0.000 1.183 14 P CA 0.981 64.079 63.100 -0.004 0.000 0.763 14 P CB 0.268 31.965 31.700 -0.004 0.000 0.807 15 G N 1.738 110.523 108.800 -0.026 0.000 2.179 15 G HA2 -0.167 3.800 3.960 0.011 0.000 0.257 15 G HA3 -0.167 3.800 3.960 0.011 0.000 0.257 15 G C 0.655 175.531 174.900 -0.040 0.000 1.010 15 G CA 0.079 45.157 45.100 -0.036 0.000 0.736 15 G HN 0.856 nan 8.290 nan 0.000 0.513 16 G N -0.800 107.977 108.800 -0.039 0.000 2.882 16 G HA2 0.940 4.906 3.960 0.011 0.000 0.164 16 G HA3 0.940 4.906 3.960 0.011 0.000 0.164 16 G C 0.259 175.123 174.900 -0.060 0.000 1.429 16 G CA 0.669 45.744 45.100 -0.042 0.000 1.059 16 G HN 2.039 nan 8.290 nan 0.000 0.581 17 S N -1.711 113.951 115.700 -0.062 0.000 2.622 17 S HA 0.534 5.011 4.470 0.011 0.000 0.275 17 S C -1.031 173.521 174.600 -0.080 0.000 1.112 17 S CA -0.256 57.894 58.200 -0.083 0.000 0.837 17 S CB 0.644 63.791 63.200 -0.089 0.000 1.082 17 S HN 1.733 nan 8.310 nan 0.000 0.456 18 L N -1.303 119.859 121.223 -0.102 0.000 2.654 18 L HA 0.840 5.187 4.340 0.011 0.000 0.257 18 L C -1.457 175.341 176.870 -0.120 0.000 1.093 18 L CA -1.092 53.688 54.840 -0.101 0.000 0.903 18 L CB 2.012 44.008 42.059 -0.105 0.000 1.520 18 L HN 0.926 nan 8.230 nan 0.000 0.402 19 K N 1.810 122.149 120.400 -0.101 0.000 2.675 19 K HA 0.537 4.863 4.320 0.011 0.000 0.224 19 K C -1.510 175.063 176.600 -0.046 0.000 1.003 19 K CA -0.545 55.696 56.287 -0.078 0.000 1.034 19 K CB 0.970 33.444 32.500 -0.044 0.000 1.218 19 K HN 0.693 nan 8.250 nan 0.000 0.507 20 L N 1.757 122.893 121.223 -0.146 0.000 2.467 20 L HA 0.258 4.605 4.340 0.011 0.000 0.270 20 L C -0.005 176.930 176.870 0.109 0.000 1.205 20 L CA -0.066 54.711 54.840 -0.105 0.000 0.828 20 L CB 1.212 43.049 42.059 -0.370 0.000 1.101 20 L HN 0.493 nan 8.230 nan 0.000 0.479 21 S N 0.504 116.340 115.700 0.226 0.000 2.571 21 S HA 0.337 4.813 4.470 0.011 0.000 0.284 21 S C -1.095 173.635 174.600 0.216 0.000 1.128 21 S CA -0.654 57.686 58.200 0.233 0.000 0.970 21 S CB 1.733 65.060 63.200 0.211 0.000 1.039 21 S HN 0.713 nan 8.310 nan 0.000 0.485 22 c N 4.139 122.815 118.600 0.126 0.000 2.291 22 c HA 0.823 5.399 4.570 0.011 0.000 0.322 22 c C 0.392 174.412 174.090 -0.118 0.000 1.205 22 c CA -0.400 55.932 56.329 0.005 0.000 1.495 22 c CB -1.597 40.804 42.510 -0.182 0.000 2.127 22 c HN 0.948 nan 8.230 nan 0.000 0.452 23 A N 4.974 127.740 122.820 -0.091 0.000 2.290 23 A HA 0.821 5.148 4.320 0.011 0.000 0.310 23 A C 0.171 177.684 177.584 -0.118 0.000 1.202 23 A CA -0.032 51.913 52.037 -0.153 0.000 0.837 23 A CB 0.721 19.655 19.000 -0.109 0.000 1.139 23 A HN 1.659 nan 8.150 nan 0.000 0.509 24 A N 2.080 124.774 122.820 -0.211 0.000 2.325 24 A HA 0.834 5.160 4.320 0.011 0.000 0.333 24 A C 0.111 177.559 177.584 -0.226 0.000 1.155 24 A CA 0.050 51.997 52.037 -0.150 0.000 0.814 24 A CB 0.813 19.759 19.000 -0.091 0.000 1.206 24 A HN 2.049 nan 8.150 nan 0.000 0.482 25 S N 0.178 115.786 115.700 -0.152 0.000 2.566 25 S HA 0.674 5.151 4.470 0.011 0.000 0.273 25 S C 0.142 174.735 174.600 -0.010 0.000 1.157 25 S CA 0.123 58.251 58.200 -0.122 0.000 0.938 25 S CB 1.102 64.276 63.200 -0.043 0.000 1.087 25 S HN 2.634 nan 8.310 nan 0.000 0.474 26 G N 1.133 109.919 108.800 -0.023 0.000 2.154 26 G HA2 0.069 4.036 3.960 0.011 0.000 0.186 26 G HA3 0.069 4.036 3.960 0.011 0.000 0.186 26 G C -0.348 174.738 174.900 0.310 0.000 1.000 26 G CA 0.157 45.343 45.100 0.144 0.000 0.664 26 G HN 1.992 nan 8.290 nan 0.000 0.513 27 F N -1.765 118.218 119.950 0.055 0.000 2.741 27 F HA 0.667 5.200 4.527 0.010 0.000 0.311 27 F C -0.806 175.084 175.800 0.149 0.000 1.149 27 F CA -1.909 56.148 58.000 0.095 0.000 0.930 27 F CB 0.564 39.614 39.000 0.083 0.000 1.312 27 F HN -0.056 nan 8.300 nan 0.000 0.450 28 D N 1.659 122.238 120.400 0.298 0.000 2.356 28 D HA -0.062 4.585 4.640 0.011 0.000 0.272 28 D C 0.700 177.172 176.300 0.285 0.000 1.337 28 D CA 0.467 54.583 54.000 0.194 0.000 0.970 28 D CB 0.108 41.001 40.800 0.155 0.000 1.092 28 D HN 0.694 nan 8.370 nan 0.000 0.516 29 Y N 3.496 123.757 120.300 -0.065 0.000 2.274 29 Y HA -0.175 4.381 4.550 0.010 0.000 0.290 29 Y C 1.086 177.080 175.900 0.156 0.000 1.145 29 Y CA 0.907 58.972 58.100 -0.059 0.000 1.203 29 Y CB 0.126 38.454 38.460 -0.219 0.000 0.984 29 Y HN 0.226 nan 8.280 nan 0.000 0.533 30 S N 0.217 115.973 115.700 0.094 0.000 2.602 30 S HA 0.116 4.592 4.470 0.011 0.000 0.257 30 S C 0.747 175.344 174.600 -0.005 0.000 1.250 30 S CA 0.018 58.220 58.200 0.003 0.000 0.986 30 S CB 0.478 63.696 63.200 0.030 0.000 1.040 30 S HN 0.415 nan 8.310 nan 0.000 0.562 31 R N -1.815 118.650 120.500 -0.059 0.000 4.037 31 R HA -0.208 4.139 4.340 0.011 0.000 0.418 31 R C -0.672 175.551 176.300 -0.128 0.000 0.701 31 R CA 1.800 57.822 56.100 -0.130 0.000 1.660 31 R CB -1.807 28.336 30.300 -0.262 0.000 2.238 31 R HN 0.678 nan 8.270 nan 0.000 0.429 32 Y N -0.695 119.636 120.300 0.053 0.000 2.361 32 Y HA 0.310 4.866 4.550 0.011 0.000 0.332 32 Y C 0.610 176.543 175.900 0.055 0.000 1.101 32 Y CA -1.091 57.078 58.100 0.114 0.000 1.137 32 Y CB 0.813 39.306 38.460 0.054 0.000 1.207 32 Y HN -0.088 nan 8.280 nan 0.000 0.463 33 W N 4.144 125.554 121.300 0.184 0.000 2.272 33 W HA 0.428 5.095 4.660 0.011 0.000 0.318 33 W C -0.592 175.923 176.519 -0.006 0.000 1.255 33 W CA -0.558 56.805 57.345 0.030 0.000 1.200 33 W CB 0.584 30.008 29.460 -0.060 0.000 1.170 33 W HN 0.157 nan 8.180 nan 0.000 0.549 34 M N 2.475 122.142 119.600 0.112 0.000 2.598 34 M HA 0.486 4.973 4.480 0.011 0.000 0.317 34 M C -0.373 175.955 176.300 0.046 0.000 1.179 34 M CA -0.901 54.408 55.300 0.015 0.000 0.936 34 M CB 1.718 34.279 32.600 -0.065 0.000 1.713 34 M HN 0.323 nan 8.290 nan 0.000 0.460 35 S N 0.662 116.332 115.700 -0.050 0.000 2.556 35 S HA 0.731 5.207 4.470 0.011 0.000 0.271 35 S C -2.347 172.147 174.600 -0.177 0.000 1.135 35 S CA -0.571 57.657 58.200 0.047 0.000 0.858 35 S CB 1.106 64.524 63.200 0.363 0.000 1.114 35 S HN 0.580 nan 8.310 nan 0.000 0.468 36 W N 2.383 123.694 121.300 0.018 0.000 2.478 36 W HA 0.684 5.350 4.660 0.010 0.000 0.318 36 W C -0.891 175.601 176.519 -0.045 0.000 1.062 36 W CA -0.549 56.805 57.345 0.014 0.000 1.210 36 W CB 1.718 31.183 29.460 0.008 0.000 1.325 36 W HN 0.383 nan 8.180 nan 0.000 0.496 37 V N 4.542 124.632 119.914 0.292 0.000 2.525 37 V HA 0.506 4.633 4.120 0.011 0.000 0.299 37 V C -0.182 176.077 176.094 0.275 0.000 1.034 37 V CA -1.272 61.155 62.300 0.212 0.000 0.863 37 V CB 1.466 33.381 31.823 0.153 0.000 0.999 37 V HN 0.580 nan 8.190 nan 0.000 0.423 38 R N 3.766 124.289 120.500 0.038 0.000 2.604 38 R HA 0.752 5.098 4.340 0.011 0.000 0.287 38 R C -0.796 175.457 176.300 -0.078 0.000 0.970 38 R CA -0.772 55.190 56.100 -0.230 0.000 0.946 38 R CB 2.133 31.959 30.300 -0.790 0.000 1.127 38 R HN 0.669 nan 8.270 nan 0.000 0.473 39 Q N 2.536 122.279 119.800 -0.094 0.000 2.347 39 Q HA 0.385 4.731 4.340 0.011 0.000 0.265 39 Q C -1.043 174.928 176.000 -0.048 0.000 1.024 39 Q CA -0.622 55.184 55.803 0.005 0.000 0.731 39 Q CB 1.952 30.777 28.738 0.145 0.000 1.245 39 Q HN 0.862 nan 8.270 nan 0.000 0.472 40 A N 5.005 127.807 122.820 -0.031 0.000 2.520 40 A HA 0.327 4.654 4.320 0.011 0.000 0.235 40 A C -2.267 175.322 177.584 0.009 0.000 1.065 40 A CA -0.787 51.244 52.037 -0.009 0.000 0.764 40 A CB -0.254 18.754 19.000 0.012 0.000 1.002 40 A HN 0.550 nan 8.150 nan 0.000 0.502 41 P HA 0.245 nan 4.420 nan 0.000 0.267 41 P C 0.858 178.175 177.300 0.027 0.000 1.205 41 P CA 1.563 64.677 63.100 0.024 0.000 0.765 41 P CB 0.493 32.214 31.700 0.035 0.000 0.828 42 G N 1.871 110.686 108.800 0.025 0.000 2.379 42 G HA2 -0.287 3.679 3.960 0.011 0.000 0.297 42 G HA3 -0.287 3.679 3.960 0.011 0.000 0.297 42 G C 0.045 174.960 174.900 0.023 0.000 1.004 42 G CA 0.435 45.549 45.100 0.024 0.000 0.921 42 G HN 0.564 nan 8.290 nan 0.000 0.511 43 K N -1.383 119.031 120.400 0.023 0.000 2.283 43 K HA 0.643 4.969 4.320 0.011 0.000 0.257 43 K C 0.859 177.474 176.600 0.025 0.000 1.066 43 K CA -0.564 55.738 56.287 0.025 0.000 0.891 43 K CB 1.221 33.737 32.500 0.027 0.000 1.438 43 K HN 0.259 nan 8.250 nan 0.000 0.464 44 G N 0.522 109.339 108.800 0.028 0.000 2.634 44 G HA2 0.345 4.312 3.960 0.011 0.000 0.255 44 G HA3 0.345 4.312 3.960 0.011 0.000 0.255 44 G C -0.480 174.444 174.900 0.041 0.000 1.205 44 G CA -0.576 44.543 45.100 0.031 0.000 0.884 44 G HN 0.305 nan 8.290 nan 0.000 0.549 45 L N 0.946 122.197 121.223 0.045 0.000 2.305 45 L HA 0.357 4.703 4.340 0.011 0.000 0.281 45 L C 0.322 177.245 176.870 0.087 0.000 1.085 45 L CA -0.366 54.515 54.840 0.068 0.000 0.813 45 L CB 1.019 43.111 42.059 0.054 0.000 1.157 45 L HN 0.220 nan 8.230 nan 0.000 0.436 46 K N 2.566 123.021 120.400 0.093 0.000 2.270 46 K HA 0.231 4.558 4.320 0.011 0.000 0.255 46 K C -1.203 175.493 176.600 0.160 0.000 0.936 46 K CA -0.671 55.688 56.287 0.121 0.000 0.809 46 K CB 2.344 34.892 32.500 0.081 0.000 1.131 46 K HN 0.434 nan 8.250 nan 0.000 0.427 47 W N 5.111 126.429 121.300 0.030 0.000 2.311 47 W HA 0.122 4.788 4.660 0.009 0.000 0.310 47 W C 0.467 177.005 176.519 0.032 0.000 1.274 47 W CA -0.442 56.935 57.345 0.054 0.000 1.215 47 W CB 0.395 29.936 29.460 0.136 0.000 1.227 47 W HN 0.497 nan 8.180 nan 0.000 0.523 48 I N 4.472 124.696 120.570 -0.576 0.000 2.368 48 I HA 0.348 4.524 4.170 0.011 0.000 0.238 48 I C 1.357 176.746 176.117 -1.215 0.000 1.076 48 I CA 1.273 62.118 61.300 -0.758 0.000 1.397 48 I CB -1.585 36.101 38.000 -0.524 0.000 1.141 48 I HN 0.544 nan 8.210 nan 0.000 0.430 49 G N 0.458 108.403 108.800 -1.425 0.000 2.430 49 G HA2 0.513 4.479 3.960 0.011 0.000 0.300 49 G HA3 0.513 4.479 3.960 0.011 0.000 0.300 49 G C -1.622 173.092 174.900 -0.310 0.000 1.330 49 G CA -0.398 43.992 45.100 -1.184 0.000 0.813 49 G HN 0.312 nan 8.290 nan 0.000 0.487 50 E N -1.589 118.646 120.200 0.059 0.000 2.433 50 E HA 0.771 5.127 4.350 0.011 0.000 0.278 50 E C -1.681 175.002 176.600 0.139 0.000 0.976 50 E CA -1.070 55.499 56.400 0.282 0.000 0.793 50 E CB 2.896 32.922 29.700 0.544 0.000 1.311 50 E HN 0.825 nan 8.360 nan 0.000 0.460 51 I N 2.178 122.812 120.570 0.107 0.000 2.649 51 I HA 0.273 4.449 4.170 0.011 0.000 0.289 51 I C -1.718 174.072 176.117 -0.545 0.000 1.222 51 I CA -0.785 60.425 61.300 -0.150 0.000 1.046 51 I CB 1.802 39.762 38.000 -0.065 0.000 1.272 51 I HN 0.795 nan 8.210 nan 0.000 0.425 52 N N 7.361 125.407 118.700 -1.090 0.000 2.424 52 N HA 0.449 5.195 4.740 0.011 0.000 0.257 52 N C -2.413 172.677 175.510 -0.700 0.000 1.250 52 N CA -1.520 50.589 53.050 -1.570 0.000 0.946 52 N CB 0.030 37.503 38.487 -1.690 0.000 1.175 52 N HN 0.229 nan 8.380 nan 0.000 0.477 53 P HA -0.172 nan 4.420 nan 0.000 0.215 53 P C 1.057 178.257 177.300 -0.167 0.000 1.157 53 P CA 1.572 64.513 63.100 -0.265 0.000 0.874 53 P CB -0.025 31.567 31.700 -0.179 0.000 0.790 54 V N -4.604 115.208 119.914 -0.169 0.000 3.592 54 V HA 0.090 4.217 4.120 0.011 0.000 0.272 54 V C 0.639 176.675 176.094 -0.096 0.000 1.228 54 V CA 0.601 62.843 62.300 -0.098 0.000 1.173 54 V CB -1.715 30.064 31.823 -0.072 0.000 0.873 54 V HN 0.104 nan 8.190 nan 0.000 0.476 55 S N 0.531 116.144 115.700 -0.145 0.000 3.402 55 S HA -0.240 4.237 4.470 0.011 0.000 0.329 55 S C 1.356 175.904 174.600 -0.087 0.000 1.194 55 S CA 1.312 59.447 58.200 -0.109 0.000 0.951 55 S CB -2.157 61.026 63.200 -0.029 0.000 0.975 55 S HN 1.318 nan 8.310 nan 0.000 0.574 56 S N -1.350 114.285 115.700 -0.108 0.000 2.548 56 S HA 0.324 4.801 4.470 0.011 0.000 0.215 56 S C 0.431 174.998 174.600 -0.054 0.000 0.976 56 S CA 0.199 58.363 58.200 -0.060 0.000 0.908 56 S CB 0.468 63.641 63.200 -0.046 0.000 0.781 56 S HN 0.405 nan 8.310 nan 0.000 0.519 57 T N 2.041 116.533 114.554 -0.103 0.000 3.011 57 T HA 0.587 4.944 4.350 0.011 0.000 0.303 57 T C -1.153 173.491 174.700 -0.093 0.000 0.997 57 T CA -0.399 61.669 62.100 -0.054 0.000 1.007 57 T CB 1.265 70.150 68.868 0.029 0.000 1.017 57 T HN 0.239 nan 8.240 nan 0.000 0.443 58 I N 4.075 124.605 120.570 -0.067 0.000 2.439 58 I HA 0.416 4.592 4.170 0.011 0.000 0.285 58 I C -0.622 175.350 176.117 -0.242 0.000 1.021 58 I CA -0.875 60.327 61.300 -0.163 0.000 1.091 58 I CB 1.586 39.477 38.000 -0.181 0.000 1.242 58 I HN 0.414 nan 8.210 nan 0.000 0.439 59 N N 5.883 124.470 118.700 -0.188 0.000 2.362 59 N HA 0.527 5.274 4.740 0.011 0.000 0.298 59 N C -1.244 174.126 175.510 -0.235 0.000 1.048 59 N CA -0.492 52.520 53.050 -0.064 0.000 0.858 59 N CB 2.088 40.722 38.487 0.244 0.000 1.218 59 N HN 0.347 nan 8.380 nan 0.000 0.488 60 Y N -0.796 119.596 120.300 0.154 0.000 2.650 60 Y HA 0.390 4.944 4.550 0.007 0.000 0.331 60 Y C 1.225 177.208 175.900 0.138 0.000 1.082 60 Y CA -0.866 57.198 58.100 -0.060 0.000 1.171 60 Y CB 0.957 39.436 38.460 0.031 0.000 1.326 60 Y HN 0.250 nan 8.280 nan 0.000 0.513 61 T N 1.606 116.274 114.554 0.191 0.000 2.882 61 T HA 0.264 4.621 4.350 0.011 0.000 0.287 61 T C -2.555 172.327 174.700 0.304 0.000 1.014 61 T CA -1.807 60.530 62.100 0.396 0.000 1.049 61 T CB 0.233 69.286 68.868 0.309 0.000 1.001 61 T HN 0.261 nan 8.240 nan 0.000 0.525 62 P HA 0.140 nan 4.420 nan 0.000 0.235 62 P C -1.226 176.185 177.300 0.185 0.000 1.080 62 P CA 0.552 63.770 63.100 0.197 0.000 1.096 62 P CB -0.146 31.651 31.700 0.163 0.000 1.085 63 S N 2.226 118.038 115.700 0.187 0.000 2.584 63 S HA 0.351 4.828 4.470 0.011 0.000 0.280 63 S C -0.676 173.991 174.600 0.112 0.000 1.162 63 S CA -0.791 57.521 58.200 0.187 0.000 0.951 63 S CB 0.409 63.819 63.200 0.350 0.000 1.108 63 S HN 0.164 nan 8.310 nan 0.000 0.464 64 L N 4.710 125.962 121.223 0.047 0.000 2.578 64 L HA 0.179 4.526 4.340 0.011 0.000 0.279 64 L C 1.370 178.211 176.870 -0.048 0.000 1.227 64 L CA -0.074 54.767 54.840 0.001 0.000 0.900 64 L CB -0.285 41.763 42.059 -0.017 0.000 1.144 64 L HN 0.788 nan 8.230 nan 0.000 0.496 65 K N 1.646 122.027 120.400 -0.033 0.000 2.161 65 K HA -0.344 3.983 4.320 0.011 0.000 0.101 65 K C 0.914 177.436 176.600 -0.131 0.000 1.202 65 K CA 2.045 58.297 56.287 -0.058 0.000 0.563 65 K CB -0.512 31.961 32.500 -0.046 0.000 0.497 65 K HN 0.817 nan 8.250 nan 0.000 1.028 66 D N 0.707 121.027 120.400 -0.133 0.000 2.392 66 D HA -0.058 4.589 4.640 0.011 0.000 0.228 66 D C 1.542 177.688 176.300 -0.256 0.000 1.003 66 D CA 0.692 54.593 54.000 -0.166 0.000 0.917 66 D CB -0.081 40.651 40.800 -0.115 0.000 0.890 66 D HN 0.230 nan 8.370 nan 0.000 0.532 67 K N -0.067 120.134 120.400 -0.332 0.000 2.049 67 K HA -0.176 4.151 4.320 0.011 0.000 0.219 67 K C -0.032 176.136 176.600 -0.720 0.000 1.056 67 K CA 1.153 57.096 56.287 -0.573 0.000 0.946 67 K CB -0.229 31.820 32.500 -0.750 0.000 0.723 67 K HN 0.063 nan 8.250 nan 0.000 0.453 68 F N -0.093 119.674 119.950 -0.306 0.000 2.469 68 F HA 0.451 4.983 4.527 0.009 0.000 0.332 68 F C -0.242 175.350 175.800 -0.346 0.000 1.103 68 F CA -1.008 56.815 58.000 -0.294 0.000 0.979 68 F CB 1.340 40.199 39.000 -0.234 0.000 1.137 68 F HN -0.210 nan 8.300 nan 0.000 0.463 69 I N 4.967 125.579 120.570 0.071 0.000 2.466 69 I HA 0.332 4.509 4.170 0.011 0.000 0.279 69 I C -0.716 175.553 176.117 0.253 0.000 1.033 69 I CA -0.306 61.086 61.300 0.152 0.000 1.123 69 I CB 1.034 39.067 38.000 0.056 0.000 1.237 69 I HN 0.471 nan 8.210 nan 0.000 0.460 70 I N 5.562 126.389 120.570 0.429 0.000 2.395 70 I HA 0.351 4.528 4.170 0.011 0.000 0.289 70 I C 0.457 176.728 176.117 0.258 0.000 1.023 70 I CA 0.166 61.662 61.300 0.327 0.000 1.350 70 I CB 1.273 39.456 38.000 0.305 0.000 1.409 70 I HN 0.611 nan 8.210 nan 0.000 0.507 71 S N 6.055 121.931 115.700 0.293 0.000 2.618 71 S HA 0.889 5.365 4.470 0.011 0.000 0.277 71 S C -0.774 174.042 174.600 0.360 0.000 1.138 71 S CA -1.093 57.267 58.200 0.266 0.000 0.844 71 S CB 2.541 65.871 63.200 0.217 0.000 1.127 71 S HN 0.784 nan 8.310 nan 0.000 0.474 72 R N -0.387 120.293 120.500 0.300 0.000 2.707 72 R HA 0.750 5.097 4.340 0.011 0.000 0.272 72 R C -2.292 174.174 176.300 0.278 0.000 1.011 72 R CA -0.673 55.610 56.100 0.305 0.000 0.893 72 R CB 1.416 31.870 30.300 0.256 0.000 1.233 72 R HN 0.537 nan 8.270 nan 0.000 0.464 73 D N 0.966 121.519 120.400 0.254 0.000 2.408 73 D HA 0.272 4.919 4.640 0.011 0.000 0.261 73 D C -0.276 176.067 176.300 0.072 0.000 1.190 73 D CA -0.578 53.530 54.000 0.179 0.000 0.910 73 D CB 0.934 41.879 40.800 0.240 0.000 1.097 73 D HN 0.578 nan 8.370 nan 0.000 0.522 74 N N 2.031 120.814 118.700 0.137 0.000 2.192 74 N HA -0.176 4.571 4.740 0.011 0.000 0.188 74 N C 1.638 177.169 175.510 0.036 0.000 1.013 74 N CA 1.204 54.349 53.050 0.158 0.000 0.863 74 N CB -0.017 38.575 38.487 0.176 0.000 0.990 74 N HN 0.541 nan 8.380 nan 0.000 0.430 75 A N 0.768 123.603 122.820 0.026 0.000 1.972 75 A HA -0.100 4.227 4.320 0.011 0.000 0.219 75 A C 2.014 179.580 177.584 -0.031 0.000 1.169 75 A CA 1.371 53.411 52.037 0.004 0.000 0.635 75 A CB -0.162 18.847 19.000 0.016 0.000 0.810 75 A HN 0.246 nan 8.150 nan 0.000 0.446 76 K N -1.186 119.183 120.400 -0.052 0.000 2.353 76 K HA 0.101 4.428 4.320 0.011 0.000 0.195 76 K C -0.734 175.739 176.600 -0.212 0.000 1.031 76 K CA 0.333 56.569 56.287 -0.083 0.000 1.079 76 K CB 0.422 32.913 32.500 -0.015 0.000 0.857 76 K HN 0.276 nan 8.250 nan 0.000 0.535 77 D N 1.433 121.619 120.400 -0.356 0.000 2.828 77 D HA -0.121 4.526 4.640 0.011 0.000 0.241 77 D C -1.185 174.547 176.300 -0.946 0.000 1.142 77 D CA 1.170 54.688 54.000 -0.804 0.000 0.755 77 D CB -1.059 39.435 40.800 -0.511 0.000 1.014 77 D HN 0.100 nan 8.370 nan 0.000 0.420 78 T N -0.094 113.942 114.554 -0.863 0.000 2.923 78 T HA 0.619 4.975 4.350 0.011 0.000 0.311 78 T C -0.903 173.481 174.700 -0.526 0.000 1.183 78 T CA -0.747 60.982 62.100 -0.620 0.000 1.020 78 T CB 2.129 70.722 68.868 -0.457 0.000 1.165 78 T HN 0.138 nan 8.240 nan 0.000 0.482 79 L N 2.524 123.489 121.223 -0.430 0.000 2.346 79 L HA 0.764 5.111 4.340 0.011 0.000 0.276 79 L C -1.832 174.925 176.870 -0.187 0.000 1.006 79 L CA -0.503 54.241 54.840 -0.160 0.000 0.817 79 L CB 0.987 43.069 42.059 0.039 0.000 1.272 79 L HN 0.695 nan 8.230 nan 0.000 0.421 80 Y N 4.639 125.194 120.300 0.424 0.000 2.509 80 Y HA 0.745 5.302 4.550 0.011 0.000 0.341 80 Y C -0.818 175.224 175.900 0.237 0.000 1.038 80 Y CA -0.925 57.366 58.100 0.319 0.000 1.089 80 Y CB 2.046 40.593 38.460 0.145 0.000 1.241 80 Y HN 0.554 nan 8.280 nan 0.000 0.468 81 L N 2.260 123.474 121.223 -0.015 0.000 2.482 81 L HA 0.456 4.803 4.340 0.011 0.000 0.269 81 L C -1.576 175.157 176.870 -0.229 0.000 0.967 81 L CA -0.555 54.081 54.840 -0.340 0.000 0.851 81 L CB 1.939 43.250 42.059 -1.247 0.000 1.242 81 L HN 0.655 nan 8.230 nan 0.000 0.404 82 Q N 5.452 125.200 119.800 -0.087 0.000 2.303 82 Q HA 0.601 4.947 4.340 0.011 0.000 0.257 82 Q C -0.990 174.952 176.000 -0.096 0.000 0.941 82 Q CA -0.311 55.436 55.803 -0.093 0.000 0.931 82 Q CB 2.083 30.786 28.738 -0.059 0.000 1.215 82 Q HN 0.622 nan 8.270 nan 0.000 0.437 83 I N 1.292 121.775 120.570 -0.145 0.000 2.392 83 I HA 0.327 4.503 4.170 0.011 0.000 0.295 83 I C 0.029 176.023 176.117 -0.205 0.000 0.985 83 I CA -0.247 60.938 61.300 -0.192 0.000 1.221 83 I CB 1.786 39.698 38.000 -0.146 0.000 1.366 83 I HN 0.494 nan 8.210 nan 0.000 0.467 84 S N 3.898 119.438 115.700 -0.267 0.000 2.726 84 S HA 0.388 4.864 4.470 0.011 0.000 0.308 84 S C -0.763 173.725 174.600 -0.187 0.000 1.115 84 S CA -0.989 57.092 58.200 -0.198 0.000 0.965 84 S CB 1.301 64.388 63.200 -0.189 0.000 1.145 84 S HN 0.503 nan 8.310 nan 0.000 0.532 85 K N 1.055 121.375 120.400 -0.133 0.000 4.748 85 K HA -0.138 4.189 4.320 0.011 0.000 0.277 85 K C -0.419 176.119 176.600 -0.104 0.000 0.718 85 K CA 0.219 56.444 56.287 -0.104 0.000 0.750 85 K CB -2.455 29.988 32.500 -0.095 0.000 2.012 85 K HN 0.367 nan 8.250 nan 0.000 0.392 86 V N 2.214 122.077 119.914 -0.084 0.000 2.924 86 V HA 0.270 4.397 4.120 0.011 0.000 0.305 86 V C 1.346 177.420 176.094 -0.033 0.000 1.073 86 V CA -0.240 62.021 62.300 -0.064 0.000 1.098 86 V CB 0.900 32.695 31.823 -0.046 0.000 1.000 86 V HN 0.761 nan 8.190 nan 0.000 0.484 87 R N 1.502 121.994 120.500 -0.012 0.000 3.045 87 R HA 0.505 4.851 4.340 0.011 0.000 0.245 87 R C 1.239 177.557 176.300 0.030 0.000 1.333 87 R CA 0.024 56.127 56.100 0.005 0.000 1.036 87 R CB 0.955 31.256 30.300 0.001 0.000 1.340 87 R HN 0.554 nan 8.270 nan 0.000 0.488 88 S N -0.393 115.328 115.700 0.035 0.000 2.428 88 S HA -0.103 4.374 4.470 0.011 0.000 0.230 88 S C 1.105 175.742 174.600 0.062 0.000 1.014 88 S CA 1.224 59.455 58.200 0.051 0.000 0.957 88 S CB -0.184 63.043 63.200 0.044 0.000 0.784 88 S HN 0.640 nan 8.310 nan 0.000 0.499 89 E N 1.893 122.128 120.200 0.058 0.000 2.153 89 E HA -0.068 4.289 4.350 0.011 0.000 0.194 89 E C 1.452 178.108 176.600 0.095 0.000 0.988 89 E CA 1.348 57.789 56.400 0.068 0.000 0.811 89 E CB -0.284 29.455 29.700 0.065 0.000 0.746 89 E HN 0.632 nan 8.360 nan 0.000 0.466 90 D N 0.210 120.678 120.400 0.114 0.000 2.348 90 D HA -0.054 4.593 4.640 0.011 0.000 0.216 90 D C -0.019 176.413 176.300 0.220 0.000 0.970 90 D CA 0.595 54.709 54.000 0.190 0.000 0.889 90 D CB -0.231 40.670 40.800 0.168 0.000 0.912 90 D HN 0.071 nan 8.370 nan 0.000 0.524 91 T N 1.726 116.366 114.554 0.143 0.000 2.759 91 T HA 0.384 4.741 4.350 0.011 0.000 0.273 91 T C 0.265 175.028 174.700 0.105 0.000 0.938 91 T CA -0.037 62.144 62.100 0.135 0.000 1.197 91 T CB 0.399 69.327 68.868 0.101 0.000 0.887 91 T HN 0.139 nan 8.240 nan 0.000 0.540 92 A N 3.368 126.267 122.820 0.132 0.000 2.540 92 A HA 0.670 4.997 4.320 0.011 0.000 0.291 92 A C -1.664 175.910 177.584 -0.016 0.000 1.083 92 A CA -0.918 51.105 52.037 -0.023 0.000 0.650 92 A CB 0.869 19.740 19.000 -0.215 0.000 1.292 92 A HN 0.581 nan 8.150 nan 0.000 0.435 93 L N 0.969 122.108 121.223 -0.141 0.000 2.265 93 L HA 0.608 4.955 4.340 0.011 0.000 0.288 93 L C -1.471 175.189 176.870 -0.350 0.000 1.058 93 L CA -0.071 54.656 54.840 -0.187 0.000 0.809 93 L CB -0.249 41.655 42.059 -0.260 0.000 1.179 93 L HN 0.503 nan 8.230 nan 0.000 0.429 94 Y N 5.541 125.731 120.300 -0.184 0.000 2.369 94 Y HA 0.433 4.989 4.550 0.011 0.000 0.337 94 Y C -0.776 175.164 175.900 0.067 0.000 0.961 94 Y CA -0.323 57.789 58.100 0.019 0.000 1.186 94 Y CB 0.713 39.244 38.460 0.120 0.000 1.139 94 Y HN 0.478 nan 8.280 nan 0.000 0.494 95 Y N 2.049 122.604 120.300 0.425 0.000 2.361 95 Y HA 0.497 5.053 4.550 0.011 0.000 0.332 95 Y C 0.555 176.571 175.900 0.193 0.000 1.101 95 Y CA -1.479 56.833 58.100 0.354 0.000 1.137 95 Y CB 0.809 39.547 38.460 0.463 0.000 1.207 95 Y HN 0.621 nan 8.280 nan 0.000 0.463 96 c N 0.715 119.318 118.600 0.006 0.000 2.351 96 c HA 0.994 5.570 4.570 0.011 0.000 0.359 96 c C 0.088 174.026 174.090 -0.254 0.000 1.193 96 c CA -0.699 55.314 56.329 -0.527 0.000 2.270 96 c CB 0.218 42.149 42.510 -0.964 0.000 2.369 96 c HN 1.040 nan 8.230 nan 0.000 0.553 97 A N 2.359 124.980 122.820 -0.331 0.000 2.520 97 A HA 0.763 5.090 4.320 0.011 0.000 0.298 97 A C -0.581 176.883 177.584 -0.200 0.000 1.051 97 A CA -0.617 51.214 52.037 -0.342 0.000 0.690 97 A CB 1.083 19.711 19.000 -0.619 0.000 1.281 97 A HN 1.036 nan 8.150 nan 0.000 0.402 98 R N 2.317 122.691 120.500 -0.211 0.000 2.340 98 R HA 0.515 4.862 4.340 0.011 0.000 0.300 98 R C -1.267 174.988 176.300 -0.075 0.000 1.069 98 R CA -0.275 55.708 56.100 -0.194 0.000 0.984 98 R CB 0.317 30.332 30.300 -0.475 0.000 1.003 98 R HN 0.718 nan 8.270 nan 0.000 0.459 99 L N 4.907 126.185 121.223 0.091 0.000 2.309 99 L HA 0.443 4.790 4.340 0.011 0.000 0.282 99 L C -0.827 176.258 176.870 0.359 0.000 1.036 99 L CA -0.559 54.387 54.840 0.177 0.000 0.806 99 L CB 1.067 43.238 42.059 0.186 0.000 1.220 99 L HN 0.632 nan 8.230 nan 0.000 0.429 100 Y N 2.367 122.489 120.300 -0.297 0.000 2.728 100 Y HA 0.517 5.073 4.550 0.011 0.000 0.330 100 Y C -0.920 173.942 175.900 -1.729 0.000 1.234 100 Y CA -1.140 56.411 58.100 -0.916 0.000 1.070 100 Y CB 1.829 39.891 38.460 -0.662 0.000 1.300 100 Y HN 0.422 nan 8.280 nan 0.000 0.467 101 Y N -1.355 117.758 120.300 -1.979 0.000 2.669 101 Y HA 0.871 5.427 4.550 0.011 0.000 0.335 101 Y C 0.023 175.519 175.900 -0.673 0.000 1.116 101 Y CA -0.853 56.343 58.100 -1.506 0.000 1.081 101 Y CB 1.155 38.509 38.460 -1.843 0.000 1.297 101 Y HN 0.580 nan 8.280 nan 0.000 0.484 102 G N -0.574 108.188 108.800 -0.064 0.000 2.446 102 G HA2 0.024 3.991 3.960 0.011 0.000 0.200 102 G HA3 0.024 3.991 3.960 0.011 0.000 0.200 102 G C 0.186 175.105 174.900 0.031 0.000 1.707 102 G CA -0.055 45.042 45.100 -0.005 0.000 0.697 102 G HN 0.550 nan 8.290 nan 0.000 0.675 103 Y N 1.249 121.534 120.300 -0.025 0.000 2.516 103 Y HA 0.284 4.841 4.550 0.011 0.000 0.291 103 Y C 2.240 177.930 175.900 -0.351 0.000 1.131 103 Y CA 0.355 58.389 58.100 -0.109 0.000 1.281 103 Y CB 0.145 38.619 38.460 0.023 0.000 1.013 103 Y HN 0.494 nan 8.280 nan 0.000 0.554 104 G N -2.142 106.468 108.800 -0.317 0.000 2.198 104 G HA2 -0.210 3.757 3.960 0.011 0.000 0.156 104 G HA3 -0.210 3.757 3.960 0.011 0.000 0.156 104 G C -0.463 174.081 174.900 -0.594 0.000 1.012 104 G CA -0.722 43.977 45.100 -0.670 0.000 0.692 104 G HN 0.273 nan 8.290 nan 0.000 0.492 105 Y N 0.200 120.417 120.300 -0.138 0.000 2.404 105 Y HA 0.548 5.105 4.550 0.011 0.000 0.344 105 Y C 0.490 176.349 175.900 -0.068 0.000 0.970 105 Y CA -1.172 56.910 58.100 -0.030 0.000 1.180 105 Y CB 0.476 38.952 38.460 0.027 0.000 1.138 105 Y HN 0.193 nan 8.280 nan 0.000 0.510 106 W N 4.643 125.891 121.300 -0.088 0.000 2.218 106 W HA 0.286 4.954 4.660 0.014 0.000 0.326 106 W C -0.418 175.956 176.519 -0.241 0.000 1.276 106 W CA -0.338 56.834 57.345 -0.288 0.000 1.210 106 W CB 0.289 29.492 29.460 -0.429 0.000 1.143 106 W HN 0.434 nan 8.180 nan 0.000 0.563 107 Y N -0.158 120.133 120.300 -0.015 0.000 2.602 107 Y HA 0.699 5.256 4.550 0.012 0.000 0.342 107 Y C -1.156 174.643 175.900 -0.168 0.000 1.029 107 Y CA -3.294 54.773 58.100 -0.056 0.000 1.080 107 Y CB 0.406 38.888 38.460 0.037 0.000 1.284 107 Y HN 0.218 nan 8.280 nan 0.000 0.485 108 F N 2.130 122.272 119.950 0.320 0.000 2.377 108 F HA 0.239 4.772 4.527 0.010 0.000 0.360 108 F C 1.054 176.935 175.800 0.135 0.000 1.147 108 F CA -0.331 57.690 58.000 0.035 0.000 1.170 108 F CB 0.488 39.315 39.000 -0.288 0.000 1.339 108 F HN 0.723 nan 8.300 nan 0.000 0.552 109 D N 2.202 122.763 120.400 0.268 0.000 2.081 109 D HA -0.094 4.552 4.640 0.011 0.000 0.194 109 D C 0.075 176.458 176.300 0.138 0.000 0.986 109 D CA 1.541 55.728 54.000 0.311 0.000 0.837 109 D CB 0.384 41.303 40.800 0.198 0.000 0.985 109 D HN 0.114 nan 8.370 nan 0.000 0.448 110 V N -0.293 119.600 119.914 -0.035 0.000 2.789 110 V HA 0.465 4.592 4.120 0.011 0.000 0.311 110 V C -1.144 174.949 176.094 -0.003 0.000 1.073 110 V CA -0.956 61.368 62.300 0.040 0.000 0.921 110 V CB 1.814 33.575 31.823 -0.104 0.000 1.009 110 V HN 0.145 nan 8.190 nan 0.000 0.426 111 W N 1.109 122.394 121.300 -0.025 0.000 2.706 111 W HA 0.793 5.461 4.660 0.013 0.000 0.346 111 W C 0.592 177.131 176.519 0.034 0.000 1.071 111 W CA -0.802 56.539 57.345 -0.007 0.000 1.206 111 W CB 1.288 30.694 29.460 -0.090 0.000 1.413 111 W HN 0.820 nan 8.180 nan 0.000 0.542 112 G N 0.254 109.244 108.800 0.317 0.000 2.562 112 G HA2 0.450 4.417 3.960 0.011 0.000 0.275 112 G HA3 0.450 4.417 3.960 0.011 0.000 0.275 112 G C 0.785 175.896 174.900 0.351 0.000 1.196 112 G CA -0.134 45.121 45.100 0.259 0.000 0.908 112 G HN 0.717 nan 8.290 nan 0.000 0.524 113 A N -0.513 122.455 122.820 0.247 0.000 1.908 113 A HA 0.447 4.773 4.320 0.011 0.000 0.218 113 A C 1.607 179.354 177.584 0.272 0.000 1.181 113 A CA 2.099 54.276 52.037 0.234 0.000 0.627 113 A CB -0.936 18.143 19.000 0.133 0.000 0.818 113 A HN 2.607 nan 8.150 nan 0.000 0.445 114 G N -3.018 105.896 108.800 0.191 0.000 2.539 114 G HA2 0.373 4.340 3.960 0.011 0.000 0.686 114 G HA3 0.373 4.340 3.960 0.011 0.000 0.686 114 G C -0.472 174.448 174.900 0.032 0.000 1.258 114 G CA -0.378 44.732 45.100 0.015 0.000 0.846 114 G HN 1.217 nan 8.290 nan 0.000 0.647 115 T N -0.936 113.655 114.554 0.062 0.000 2.863 115 T HA 0.757 5.114 4.350 0.011 0.000 0.285 115 T C -0.130 174.619 174.700 0.083 0.000 1.009 115 T CA -0.367 61.773 62.100 0.068 0.000 0.989 115 T CB 2.045 70.964 68.868 0.085 0.000 1.004 115 T HN 0.981 nan 8.240 nan 0.000 0.455 116 T N 1.940 116.523 114.554 0.047 0.000 2.743 116 T HA 0.499 4.856 4.350 0.011 0.000 0.292 116 T C -0.031 174.710 174.700 0.068 0.000 0.972 116 T CA -0.634 61.502 62.100 0.059 0.000 0.967 116 T CB 0.889 69.761 68.868 0.006 0.000 0.926 116 T HN 0.525 nan 8.240 nan 0.000 0.459 117 V N 4.634 124.630 119.914 0.137 0.000 2.370 117 V HA 0.399 4.526 4.120 0.011 0.000 0.279 117 V C 0.344 176.496 176.094 0.096 0.000 1.029 117 V CA -0.583 61.767 62.300 0.083 0.000 0.870 117 V CB 1.381 33.228 31.823 0.041 0.000 0.984 117 V HN 1.033 nan 8.190 nan 0.000 0.451 118 T N 4.409 118.998 114.554 0.058 0.000 2.779 118 T HA 0.571 4.928 4.350 0.011 0.000 0.280 118 T C -0.386 174.370 174.700 0.093 0.000 0.987 118 T CA -0.527 61.615 62.100 0.070 0.000 0.966 118 T CB 1.472 70.355 68.868 0.025 0.000 0.933 118 T HN 0.315 nan 8.240 nan 0.000 0.442 119 V N 2.626 122.604 119.914 0.106 0.000 2.304 119 V HA 0.759 4.886 4.120 0.011 0.000 0.278 119 V C 0.017 176.180 176.094 0.115 0.000 1.018 119 V CA -0.549 61.808 62.300 0.095 0.000 0.814 119 V CB 0.657 32.520 31.823 0.067 0.000 1.021 119 V HN 0.984 nan 8.190 nan 0.000 0.440 120 S N 2.621 118.405 115.700 0.140 0.000 2.537 120 S HA 0.410 4.887 4.470 0.011 0.000 0.271 120 S C 0.755 175.389 174.600 0.058 0.000 1.148 120 S CA 0.173 58.446 58.200 0.121 0.000 0.868 120 S CB 2.218 65.565 63.200 0.244 0.000 1.115 120 S HN 0.872 nan 8.310 nan 0.000 0.461 121 S N 2.248 117.933 115.700 -0.024 0.000 2.558 121 S HA 0.387 4.864 4.470 0.011 0.000 0.217 121 S C 0.991 175.504 174.600 -0.144 0.000 0.975 121 S CA 0.266 58.432 58.200 -0.058 0.000 0.912 121 S CB -0.415 62.753 63.200 -0.052 0.000 0.776 121 S HN 1.257 nan 8.310 nan 0.000 0.526 122 A N 1.725 124.371 122.820 -0.291 0.000 2.561 122 A HA 0.341 4.668 4.320 0.011 0.000 0.234 122 A C 0.260 177.545 177.584 -0.498 0.000 1.055 122 A CA 0.066 51.752 52.037 -0.585 0.000 0.756 122 A CB -0.030 18.215 19.000 -1.258 0.000 0.986 122 A HN 0.377 nan 8.150 nan 0.000 0.505 123 K N 1.101 121.288 120.400 -0.355 0.000 2.118 123 K HA 0.410 4.737 4.320 0.011 0.000 0.267 123 K C 0.144 176.748 176.600 0.006 0.000 0.991 123 K CA 0.037 56.251 56.287 -0.121 0.000 0.916 123 K CB 0.971 33.430 32.500 -0.068 0.000 1.041 123 K HN 0.674 nan 8.250 nan 0.000 0.455 124 T N 2.322 116.984 114.554 0.181 0.000 2.908 124 T HA 0.096 4.453 4.350 0.011 0.000 0.301 124 T C -0.218 174.614 174.700 0.219 0.000 1.019 124 T CA 0.275 62.559 62.100 0.307 0.000 1.152 124 T CB 0.099 69.113 68.868 0.242 0.000 0.966 124 T HN 0.423 nan 8.240 nan 0.000 0.540 125 T N 6.240 120.957 114.554 0.270 0.000 2.991 125 T HA 0.442 4.799 4.350 0.011 0.000 0.303 125 T C -2.597 172.158 174.700 0.090 0.000 1.015 125 T CA -1.165 61.026 62.100 0.150 0.000 1.007 125 T CB 2.022 70.957 68.868 0.111 0.000 1.034 125 T HN 0.311 nan 8.240 nan 0.000 0.446 126 P HA 0.321 nan 4.420 nan 0.000 0.274 126 P C -2.775 174.445 177.300 -0.134 0.000 1.231 126 P CA -1.666 61.382 63.100 -0.086 0.000 0.790 126 P CB -0.124 31.577 31.700 0.002 0.000 0.951 127 P HA 0.162 nan 4.420 nan 0.000 0.281 127 P C -0.500 176.697 177.300 -0.172 0.000 1.249 127 P CA -0.260 62.737 63.100 -0.171 0.000 0.810 127 P CB 0.714 32.202 31.700 -0.353 0.000 1.008 128 S N 0.645 116.230 115.700 -0.191 0.000 2.429 128 S HA 0.373 4.850 4.470 0.011 0.000 0.302 128 S C -0.224 173.971 174.600 -0.675 0.000 1.115 128 S CA -0.556 57.403 58.200 -0.402 0.000 1.095 128 S CB 0.328 63.323 63.200 -0.341 0.000 0.987 128 S HN 0.163 nan 8.310 nan 0.000 0.474 129 V N 5.356 124.874 119.914 -0.660 0.000 2.370 129 V HA 0.455 4.582 4.120 0.011 0.000 0.283 129 V C -1.336 174.455 176.094 -0.505 0.000 1.023 129 V CA -0.682 61.324 62.300 -0.490 0.000 0.857 129 V CB 0.291 31.954 31.823 -0.266 0.000 0.985 129 V HN 0.750 nan 8.190 nan 0.000 0.443 130 Y N 6.068 126.369 120.300 0.001 0.000 2.331 130 Y HA 0.523 5.080 4.550 0.011 0.000 0.334 130 Y C -2.325 173.593 175.900 0.031 0.000 0.960 130 Y CA -3.439 54.672 58.100 0.019 0.000 1.130 130 Y CB 2.012 40.487 38.460 0.025 0.000 1.164 130 Y HN 0.441 nan 8.280 nan 0.000 0.458 131 P HA 0.211 nan 4.420 nan 0.000 0.276 131 P C -0.711 176.672 177.300 0.139 0.000 1.230 131 P CA -0.120 63.067 63.100 0.145 0.000 0.776 131 P CB 1.373 33.153 31.700 0.134 0.000 0.888 132 L N 2.576 123.872 121.223 0.122 0.000 2.371 132 L HA 0.505 4.852 4.340 0.011 0.000 0.262 132 L C 0.688 177.574 176.870 0.027 0.000 1.054 132 L CA -0.704 54.187 54.840 0.084 0.000 0.924 132 L CB 0.708 42.820 42.059 0.089 0.000 1.295 132 L HN 0.338 nan 8.230 nan 0.000 0.441 133 A N 3.734 126.589 122.820 0.059 0.000 2.310 133 A HA 0.778 5.105 4.320 0.011 0.000 0.299 133 A C -2.295 175.353 177.584 0.106 0.000 1.147 133 A CA -1.300 50.784 52.037 0.078 0.000 0.818 133 A CB 0.151 19.302 19.000 0.252 0.000 1.096 133 A HN 0.352 nan 8.150 nan 0.000 0.495 134 P HA 0.301 nan 4.420 nan 0.000 0.269 134 P C 0.649 178.024 177.300 0.125 0.000 1.209 134 P CA 0.148 63.316 63.100 0.113 0.000 0.776 134 P CB 0.615 32.396 31.700 0.134 0.000 0.876 135 G N 0.436 109.285 108.800 0.082 0.000 2.684 135 G HA2 0.072 4.039 3.960 0.011 0.000 0.255 135 G HA3 0.072 4.039 3.960 0.011 0.000 0.255 135 G C 0.806 175.744 174.900 0.064 0.000 1.219 135 G CA -0.412 44.727 45.100 0.066 0.000 0.901 135 G HN 0.418 nan 8.290 nan 0.000 0.548 136 S N -0.021 115.707 115.700 0.047 0.000 2.603 136 S HA 0.082 4.559 4.470 0.011 0.000 0.229 136 S C 1.952 176.570 174.600 0.030 0.000 0.972 136 S CA 0.619 58.841 58.200 0.037 0.000 0.935 136 S CB 0.147 63.363 63.200 0.027 0.000 0.769 136 S HN 0.793 nan 8.310 nan 0.000 0.536 137 A N 0.615 123.454 122.820 0.031 0.000 2.348 137 A HA 0.662 4.989 4.320 0.011 0.000 0.224 137 A C 0.931 178.533 177.584 0.029 0.000 1.227 137 A CA -0.105 51.947 52.037 0.025 0.000 0.885 137 A CB 0.012 19.024 19.000 0.021 0.000 0.933 137 A HN 0.378 nan 8.150 nan 0.000 0.506 138 A N 1.003 123.848 122.820 0.041 0.000 2.444 138 A HA 0.560 4.887 4.320 0.011 0.000 0.287 138 A C 0.646 178.255 177.584 0.042 0.000 1.195 138 A CA 0.366 52.431 52.037 0.047 0.000 0.858 138 A CB -0.569 18.473 19.000 0.070 0.000 1.117 138 A HN 1.101 nan 8.150 nan 0.000 0.521 139 A N 3.395 126.235 122.820 0.033 0.000 2.350 139 A HA 0.572 4.898 4.320 0.011 0.000 0.293 139 A C 0.888 178.491 177.584 0.032 0.000 1.231 139 A CA 0.205 52.258 52.037 0.028 0.000 0.883 139 A CB -0.398 18.614 19.000 0.020 0.000 1.133 139 A HN 1.916 nan 8.150 nan 0.000 0.533 140 A N 2.696 125.538 122.820 0.036 0.000 2.520 140 A HA 0.521 4.848 4.320 0.011 0.000 0.245 140 A C 0.975 178.578 177.584 0.032 0.000 1.072 140 A CA 0.515 52.577 52.037 0.043 0.000 0.761 140 A CB -0.182 18.845 19.000 0.045 0.000 1.004 140 A HN 1.787 nan 8.150 nan 0.000 0.499 141 A N 2.247 125.086 122.820 0.032 0.000 3.179 141 A HA 0.603 4.930 4.320 0.011 0.000 0.213 141 A C 1.717 179.314 177.584 0.022 0.000 1.752 141 A CA 0.495 52.546 52.037 0.024 0.000 0.857 141 A CB -0.584 18.429 19.000 0.021 0.000 1.798 141 A HN 0.914 nan 8.150 nan 0.000 0.606 142 S N -0.485 115.225 115.700 0.017 0.000 2.351 142 S HA -0.056 4.420 4.470 0.011 0.000 0.220 142 S C 1.126 175.736 174.600 0.016 0.000 1.035 142 S CA 1.216 59.424 58.200 0.014 0.000 1.031 142 S CB -0.386 62.820 63.200 0.010 0.000 0.928 142 S HN 0.538 nan 8.310 nan 0.000 0.433 143 M N 0.315 119.924 119.600 0.014 0.000 2.513 143 M HA 0.584 5.071 4.480 0.011 0.000 0.250 143 M C -0.226 176.088 176.300 0.023 0.000 1.145 143 M CA -0.547 54.760 55.300 0.011 0.000 0.948 143 M CB 0.827 33.424 32.600 -0.004 0.000 1.405 143 M HN 0.127 nan 8.290 nan 0.000 0.546 144 V N -0.040 119.882 119.914 0.013 0.000 2.808 144 V HA 0.444 4.570 4.120 0.011 0.000 0.308 144 V C -1.054 175.003 176.094 -0.060 0.000 1.099 144 V CA -0.297 62.014 62.300 0.017 0.000 0.920 144 V CB 2.370 34.258 31.823 0.107 0.000 1.014 144 V HN 0.903 nan 8.190 nan 0.000 0.425 145 T N 7.848 122.363 114.554 -0.066 0.000 2.767 145 T HA 0.634 4.990 4.350 0.011 0.000 0.288 145 T C -0.091 174.494 174.700 -0.192 0.000 0.963 145 T CA -0.016 62.015 62.100 -0.114 0.000 1.019 145 T CB 0.700 69.544 68.868 -0.040 0.000 0.923 145 T HN 0.497 nan 8.240 nan 0.000 0.468 146 L N 1.853 122.888 121.223 -0.313 0.000 2.558 146 L HA 0.997 5.344 4.340 0.011 0.000 0.260 146 L C 0.741 177.498 176.870 -0.189 0.000 1.130 146 L CA -1.098 53.522 54.840 -0.366 0.000 1.049 146 L CB 1.336 43.011 42.059 -0.639 0.000 1.758 146 L HN 0.814 nan 8.230 nan 0.000 0.555 147 G N -0.858 107.935 108.800 -0.012 0.000 2.347 147 G HA2 0.410 4.377 3.960 0.011 0.000 0.303 147 G HA3 0.410 4.377 3.960 0.011 0.000 0.303 147 G C -1.772 173.364 174.900 0.394 0.000 1.481 147 G CA -0.303 44.990 45.100 0.321 0.000 0.914 147 G HN 0.931 nan 8.290 nan 0.000 0.638 148 c N -0.562 118.251 118.600 0.354 0.000 2.888 148 c HA 0.869 5.446 4.570 0.011 0.000 0.308 148 c C -0.646 173.510 174.090 0.110 0.000 1.213 148 c CA -1.193 55.229 56.329 0.154 0.000 1.461 148 c CB 0.841 43.354 42.510 0.005 0.000 1.934 148 c HN 1.251 nan 8.230 nan 0.000 0.474 149 L N 3.191 124.477 121.223 0.104 0.000 2.272 149 L HA 0.705 5.051 4.340 0.011 0.000 0.289 149 L C -0.311 176.569 176.870 0.017 0.000 1.032 149 L CA -0.176 54.727 54.840 0.106 0.000 0.810 149 L CB 1.496 43.665 42.059 0.183 0.000 1.205 149 L HN 0.723 nan 8.230 nan 0.000 0.422 150 V N 5.993 125.913 119.914 0.011 0.000 2.240 150 V HA 0.312 4.439 4.120 0.011 0.000 0.265 150 V C 0.100 176.247 176.094 0.089 0.000 1.073 150 V CA -0.669 61.595 62.300 -0.060 0.000 0.857 150 V CB 0.027 31.752 31.823 -0.163 0.000 1.114 150 V HN 0.811 nan 8.190 nan 0.000 0.469 151 K N 2.463 122.908 120.400 0.076 0.000 2.123 151 K HA 0.750 5.076 4.320 0.011 0.000 0.259 151 K C 0.447 177.147 176.600 0.167 0.000 0.960 151 K CA 0.111 56.501 56.287 0.172 0.000 0.872 151 K CB 1.801 34.416 32.500 0.192 0.000 1.079 151 K HN 0.792 nan 8.250 nan 0.000 0.440 152 G N 2.785 111.702 108.800 0.196 0.000 2.417 152 G HA2 -0.240 3.727 3.960 0.011 0.000 0.291 152 G HA3 -0.240 3.727 3.960 0.011 0.000 0.291 152 G C -0.929 174.079 174.900 0.181 0.000 1.094 152 G CA 0.516 45.698 45.100 0.138 0.000 1.146 152 G HN 0.852 nan 8.290 nan 0.000 0.519 153 Y N -1.581 118.748 120.300 0.048 0.000 2.609 153 Y HA 0.885 5.441 4.550 0.011 0.000 0.342 153 Y C -0.777 175.290 175.900 0.279 0.000 1.058 153 Y CA -2.711 55.386 58.100 -0.005 0.000 1.055 153 Y CB 1.658 39.935 38.460 -0.304 0.000 1.292 153 Y HN 0.560 nan 8.280 nan 0.000 0.476 154 F N 2.831 122.879 119.950 0.164 0.000 2.654 154 F HA 0.642 5.175 4.527 0.011 0.000 0.314 154 F C -2.979 173.058 175.800 0.396 0.000 1.116 154 F CA -1.865 56.269 58.000 0.224 0.000 1.017 154 F CB 2.418 41.449 39.000 0.051 0.000 1.285 154 F HN 0.426 nan 8.300 nan 0.000 0.448 155 P HA 0.268 nan 4.420 nan 0.000 0.336 155 P C -0.952 176.337 177.300 -0.017 0.000 1.288 155 P CA -0.262 62.499 63.100 -0.565 0.000 0.766 155 P CB 0.900 32.162 31.700 -0.731 0.000 1.461 156 E N 0.142 120.219 120.200 -0.206 0.000 2.404 156 E HA 0.199 4.556 4.350 0.011 0.000 0.261 156 E C -1.787 174.767 176.600 -0.076 0.000 1.074 156 E CA -0.639 55.678 56.400 -0.140 0.000 0.917 156 E CB -0.434 29.073 29.700 -0.322 0.000 0.965 156 E HN 0.404 nan 8.360 nan 0.000 0.433 157 P HA 0.328 nan 4.420 nan 0.000 0.288 157 P C -0.883 176.424 177.300 0.012 0.000 1.300 157 P CA -0.661 62.436 63.100 -0.006 0.000 0.910 157 P CB 1.244 32.913 31.700 -0.052 0.000 1.256 158 V N -3.086 116.811 119.914 -0.028 0.000 2.994 158 V HA 0.916 5.043 4.120 0.011 0.000 0.318 158 V C -0.159 175.870 176.094 -0.109 0.000 1.085 158 V CA -0.741 61.478 62.300 -0.134 0.000 0.998 158 V CB 1.185 32.792 31.823 -0.360 0.000 1.063 158 V HN 0.798 nan 8.190 nan 0.000 0.447 159 T N -0.567 113.916 114.554 -0.119 0.000 2.840 159 T HA 0.720 5.076 4.350 0.011 0.000 0.287 159 T C -0.862 173.754 174.700 -0.140 0.000 0.991 159 T CA -0.555 61.483 62.100 -0.104 0.000 0.964 159 T CB 1.121 69.939 68.868 -0.083 0.000 0.954 159 T HN 0.848 nan 8.240 nan 0.000 0.438 160 V N 4.446 124.272 119.914 -0.147 0.000 2.326 160 V HA 0.638 4.765 4.120 0.011 0.000 0.281 160 V C 0.535 176.483 176.094 -0.244 0.000 1.015 160 V CA -0.666 61.493 62.300 -0.235 0.000 0.823 160 V CB 0.873 32.553 31.823 -0.240 0.000 1.009 160 V HN 1.175 nan 8.190 nan 0.000 0.436 161 T N 0.397 114.788 114.554 -0.272 0.000 2.856 161 T HA 0.675 5.031 4.350 0.011 0.000 0.283 161 T C -1.072 173.475 174.700 -0.256 0.000 1.008 161 T CA -0.635 61.360 62.100 -0.176 0.000 0.997 161 T CB 1.462 70.287 68.868 -0.072 0.000 0.992 161 T HN 0.422 nan 8.240 nan 0.000 0.454 162 W N 1.683 122.960 121.300 -0.039 0.000 2.433 162 W HA 0.474 5.141 4.660 0.011 0.000 0.315 162 W C 0.154 176.656 176.519 -0.027 0.000 1.087 162 W CA -0.440 56.883 57.345 -0.037 0.000 1.205 162 W CB 0.621 30.052 29.460 -0.048 0.000 1.288 162 W HN 0.743 nan 8.180 nan 0.000 0.504 163 N N 2.532 121.356 118.700 0.207 0.000 2.650 163 N HA -0.232 4.515 4.740 0.011 0.000 0.272 163 N C 0.068 175.618 175.510 0.067 0.000 1.058 163 N CA 1.467 54.588 53.050 0.118 0.000 0.765 163 N CB -1.524 37.036 38.487 0.121 0.000 0.902 163 N HN 0.593 nan 8.380 nan 0.000 0.551 164 S N -1.532 114.185 115.700 0.028 0.000 3.368 164 S HA -0.181 4.295 4.470 0.011 0.000 0.381 164 S C 1.561 176.171 174.600 0.018 0.000 0.975 164 S CA 1.964 60.167 58.200 0.006 0.000 1.199 164 S CB -1.514 61.689 63.200 0.004 0.000 0.902 164 S HN 1.431 nan 8.310 nan 0.000 0.472 165 G N -0.176 108.645 108.800 0.036 0.000 2.234 165 G HA2 -0.399 3.568 3.960 0.011 0.000 0.260 165 G HA3 -0.399 3.568 3.960 0.011 0.000 0.260 165 G C 1.078 176.005 174.900 0.045 0.000 0.987 165 G CA 0.953 46.077 45.100 0.041 0.000 0.625 165 G HN 1.624 nan 8.290 nan 0.000 0.532 166 S N -0.795 114.932 115.700 0.046 0.000 2.447 166 S HA 0.222 4.699 4.470 0.011 0.000 0.233 166 S C 1.367 175.991 174.600 0.041 0.000 1.006 166 S CA 1.337 59.560 58.200 0.037 0.000 0.957 166 S CB 0.091 63.312 63.200 0.035 0.000 0.773 166 S HN 1.063 nan 8.310 nan 0.000 0.507 167 L N 2.035 123.298 121.223 0.067 0.000 2.536 167 L HA 0.652 4.999 4.340 0.011 0.000 0.242 167 L C 1.248 178.142 176.870 0.041 0.000 1.280 167 L CA -0.706 54.163 54.840 0.048 0.000 1.221 167 L CB -0.650 41.446 42.059 0.062 0.000 1.449 167 L HN 0.245 nan 8.230 nan 0.000 0.405 168 A N 2.222 125.052 122.820 0.017 0.000 1.969 168 A HA 0.328 4.655 4.320 0.011 0.000 0.218 168 A C 1.339 178.904 177.584 -0.032 0.000 1.169 168 A CA 0.961 53.002 52.037 0.006 0.000 0.635 168 A CB -0.321 18.677 19.000 -0.002 0.000 0.810 168 A HN 0.643 nan 8.150 nan 0.000 0.445 169 A N -2.438 120.348 122.820 -0.057 0.000 2.279 169 A HA 0.528 4.855 4.320 0.011 0.000 0.303 169 A C 1.360 178.855 177.584 -0.148 0.000 1.108 169 A CA 0.162 52.144 52.037 -0.093 0.000 0.830 169 A CB 0.004 18.960 19.000 -0.072 0.000 1.106 169 A HN 1.909 nan 8.150 nan 0.000 0.493 170 G N -0.489 108.198 108.800 -0.188 0.000 2.160 170 G HA2 -0.114 3.853 3.960 0.011 0.000 0.251 170 G HA3 -0.114 3.853 3.960 0.011 0.000 0.251 170 G C 0.078 174.775 174.900 -0.339 0.000 1.008 170 G CA 0.250 45.203 45.100 -0.244 0.000 0.724 170 G HN 1.294 nan 8.290 nan 0.000 0.514 171 V N -0.390 119.317 119.914 -0.345 0.000 2.617 171 V HA 0.664 4.790 4.120 0.011 0.000 0.298 171 V C 0.241 176.052 176.094 -0.473 0.000 1.048 171 V CA -0.544 61.586 62.300 -0.284 0.000 0.964 171 V CB 1.686 33.474 31.823 -0.058 0.000 1.004 171 V HN 0.410 nan 8.190 nan 0.000 0.466 172 H N 0.647 119.638 119.070 -0.131 0.000 3.108 172 H HA 0.316 4.879 4.556 0.011 0.000 0.301 172 H C -0.579 174.503 175.328 -0.410 0.000 1.139 172 H CA -0.393 55.422 56.048 -0.389 0.000 1.552 172 H CB 1.176 30.568 29.762 -0.616 0.000 1.663 172 H HN 0.620 nan 8.280 nan 0.000 0.517 173 T N 4.549 119.021 114.554 -0.137 0.000 2.875 173 T HA 0.153 4.510 4.350 0.011 0.000 0.307 173 T C 0.139 174.802 174.700 -0.061 0.000 1.013 173 T CA -0.411 61.677 62.100 -0.020 0.000 0.970 173 T CB -0.570 68.312 68.868 0.024 0.000 0.986 173 T HN 0.239 nan 8.240 nan 0.000 0.536 174 F N 3.386 123.396 119.950 0.100 0.000 2.506 174 F HA 0.286 4.819 4.527 0.011 0.000 0.351 174 F C -1.459 174.375 175.800 0.057 0.000 1.136 174 F CA -2.408 55.634 58.000 0.070 0.000 1.298 174 F CB -0.408 38.627 39.000 0.059 0.000 1.145 174 F HN 0.298 nan 8.300 nan 0.000 0.593 175 P HA 0.005 nan 4.420 nan 0.000 0.264 175 P C -0.796 176.591 177.300 0.145 0.000 1.173 175 P CA 0.043 63.222 63.100 0.133 0.000 0.761 175 P CB 0.343 32.110 31.700 0.113 0.000 0.794 176 A N 2.822 125.698 122.820 0.094 0.000 2.340 176 A HA 0.511 4.838 4.320 0.011 0.000 0.268 176 A C 0.003 177.677 177.584 0.150 0.000 1.100 176 A CA -0.314 51.794 52.037 0.117 0.000 0.803 176 A CB 0.215 19.232 19.000 0.027 0.000 1.043 176 A HN 0.445 nan 8.150 nan 0.000 0.488 177 V N 0.592 120.634 119.914 0.213 0.000 2.628 177 V HA 0.714 4.841 4.120 0.011 0.000 0.306 177 V C -0.346 175.903 176.094 0.258 0.000 1.045 177 V CA -0.969 61.461 62.300 0.216 0.000 0.905 177 V CB 1.194 33.089 31.823 0.119 0.000 0.997 177 V HN 0.862 nan 8.190 nan 0.000 0.436 178 L N 3.308 124.625 121.223 0.157 0.000 2.305 178 L HA 0.624 4.971 4.340 0.011 0.000 0.281 178 L C -0.072 176.755 176.870 -0.071 0.000 1.085 178 L CA 0.563 55.320 54.840 -0.139 0.000 0.813 178 L CB 1.147 43.049 42.059 -0.262 0.000 1.157 178 L HN 1.000 nan 8.230 nan 0.000 0.436 179 Q N 4.128 123.870 119.800 -0.097 0.000 2.289 179 Q HA 0.584 4.931 4.340 0.011 0.000 0.270 179 Q C -0.356 175.596 176.000 -0.081 0.000 1.038 179 Q CA -0.248 55.519 55.803 -0.061 0.000 0.812 179 Q CB 1.934 30.659 28.738 -0.022 0.000 1.300 179 Q HN 0.985 nan 8.270 nan 0.000 0.427 180 A N 3.024 125.798 122.820 -0.076 0.000 2.154 180 A HA -0.053 4.273 4.320 0.011 0.000 0.274 180 A C 0.948 178.456 177.584 -0.126 0.000 1.373 180 A CA 1.325 53.312 52.037 -0.085 0.000 0.751 180 A CB -2.075 16.889 19.000 -0.060 0.000 1.149 180 A HN 2.170 nan 8.150 nan 0.000 0.337 181 A N -1.839 120.879 122.820 -0.170 0.000 2.816 181 A HA -0.157 4.169 4.320 0.011 0.000 0.270 181 A C 0.344 177.767 177.584 -0.268 0.000 1.413 181 A CA 1.863 53.739 52.037 -0.268 0.000 0.866 181 A CB -2.058 16.759 19.000 -0.306 0.000 1.032 181 A HN 1.785 nan 8.150 nan 0.000 0.642 182 L N -2.436 118.673 121.223 -0.190 0.000 2.393 182 L HA 0.653 5.000 4.340 0.011 0.000 0.260 182 L C -0.202 176.531 176.870 -0.229 0.000 1.002 182 L CA -1.022 53.741 54.840 -0.128 0.000 0.818 182 L CB 1.880 43.908 42.059 -0.051 0.000 1.369 182 L HN 0.297 nan 8.230 nan 0.000 0.412 183 Y N -0.203 119.969 120.300 -0.213 0.000 2.419 183 Y HA 0.543 5.099 4.550 0.011 0.000 0.328 183 Y C 0.086 175.877 175.900 -0.182 0.000 1.162 183 Y CA -0.370 57.503 58.100 -0.377 0.000 1.174 183 Y CB 2.341 40.210 38.460 -0.985 0.000 1.228 183 Y HN 0.373 nan 8.280 nan 0.000 0.473 184 T N 4.313 118.997 114.554 0.217 0.000 2.991 184 T HA 0.541 4.898 4.350 0.011 0.000 0.303 184 T C -1.567 173.292 174.700 0.265 0.000 1.015 184 T CA -0.696 61.563 62.100 0.265 0.000 1.007 184 T CB 0.941 69.907 68.868 0.165 0.000 1.034 184 T HN 0.452 nan 8.240 nan 0.000 0.446 185 L N 0.386 121.781 121.223 0.286 0.000 2.376 185 L HA 1.038 5.385 4.340 0.011 0.000 0.258 185 L C -0.498 176.476 176.870 0.173 0.000 1.013 185 L CA -0.986 53.983 54.840 0.215 0.000 0.822 185 L CB 1.767 43.958 42.059 0.221 0.000 1.388 185 L HN 0.597 nan 8.230 nan 0.000 0.413 186 S N -0.242 115.579 115.700 0.202 0.000 2.568 186 S HA 0.873 5.350 4.470 0.011 0.000 0.293 186 S C -0.600 174.232 174.600 0.387 0.000 1.089 186 S CA -0.537 57.794 58.200 0.218 0.000 0.945 186 S CB 1.518 64.798 63.200 0.134 0.000 1.077 186 S HN 1.049 nan 8.310 nan 0.000 0.485 187 S N 1.228 117.142 115.700 0.356 0.000 2.594 187 S HA 0.670 5.146 4.470 0.011 0.000 0.296 187 S C -0.667 174.260 174.600 0.545 0.000 1.124 187 S CA -0.514 57.946 58.200 0.433 0.000 1.011 187 S CB 0.981 64.363 63.200 0.304 0.000 1.016 187 S HN 1.184 nan 8.310 nan 0.000 0.485 188 S N 3.933 119.901 115.700 0.446 0.000 2.437 188 S HA 0.669 5.146 4.470 0.011 0.000 0.305 188 S C -0.693 173.851 174.600 -0.095 0.000 1.109 188 S CA -0.643 57.693 58.200 0.227 0.000 1.099 188 S CB 1.340 64.714 63.200 0.290 0.000 1.004 188 S HN 0.799 nan 8.310 nan 0.000 0.475 189 V N 4.507 124.071 119.914 -0.584 0.000 2.347 189 V HA 0.509 4.636 4.120 0.011 0.000 0.280 189 V C -0.306 175.477 176.094 -0.519 0.000 1.021 189 V CA -0.202 61.604 62.300 -0.823 0.000 0.847 189 V CB 1.542 32.352 31.823 -1.687 0.000 0.990 189 V HN 1.098 nan 8.190 nan 0.000 0.444 190 T N 7.094 121.456 114.554 -0.319 0.000 2.727 190 T HA 0.526 4.883 4.350 0.011 0.000 0.298 190 T C -0.257 174.332 174.700 -0.185 0.000 0.942 190 T CA -0.216 61.762 62.100 -0.202 0.000 0.997 190 T CB 0.867 69.673 68.868 -0.104 0.000 0.917 190 T HN 0.800 nan 8.240 nan 0.000 0.487 191 V N 2.088 121.905 119.914 -0.161 0.000 2.960 191 V HA 0.761 4.888 4.120 0.011 0.000 0.315 191 V C -2.975 173.102 176.094 -0.028 0.000 1.087 191 V CA -3.485 58.755 62.300 -0.099 0.000 0.982 191 V CB 1.613 33.372 31.823 -0.106 0.000 1.039 191 V HN 0.405 nan 8.190 nan 0.000 0.437 192 P HA 0.159 nan 4.420 nan 0.000 0.268 192 P C 1.049 178.380 177.300 0.051 0.000 1.208 192 P CA 0.301 63.411 63.100 0.017 0.000 0.777 192 P CB 0.724 32.431 31.700 0.013 0.000 0.875 193 S N 1.466 117.195 115.700 0.048 0.000 2.380 193 S HA -0.201 4.276 4.470 0.011 0.000 0.229 193 S C 1.909 176.546 174.600 0.061 0.000 1.043 193 S CA 2.229 60.467 58.200 0.063 0.000 1.038 193 S CB -0.869 62.355 63.200 0.041 0.000 0.872 193 S HN 0.693 nan 8.310 nan 0.000 0.456 194 S N -0.408 115.317 115.700 0.042 0.000 2.428 194 S HA 0.029 4.506 4.470 0.011 0.000 0.230 194 S C 1.944 176.572 174.600 0.046 0.000 1.014 194 S CA 1.349 59.568 58.200 0.030 0.000 0.957 194 S CB -0.505 62.707 63.200 0.019 0.000 0.784 194 S HN 0.384 nan 8.310 nan 0.000 0.499 195 S N -0.257 115.487 115.700 0.074 0.000 2.387 195 S HA 0.134 4.611 4.470 0.011 0.000 0.226 195 S C -0.017 174.691 174.600 0.179 0.000 1.026 195 S CA 0.413 58.671 58.200 0.097 0.000 0.972 195 S CB -0.160 63.087 63.200 0.078 0.000 0.814 195 S HN 0.782 nan 8.310 nan 0.000 0.477 196 W N 1.349 122.639 121.300 -0.016 0.000 2.864 196 W HA 0.495 5.162 4.660 0.011 0.000 0.343 196 W C -2.338 174.179 176.519 -0.004 0.000 1.109 196 W CA -1.901 55.439 57.345 -0.009 0.000 1.192 196 W CB 1.339 30.789 29.460 -0.017 0.000 1.426 196 W HN -0.154 nan 8.180 nan 0.000 0.529 197 P HA -0.082 nan 4.420 nan 0.000 0.241 197 P C 1.237 178.256 177.300 -0.468 0.000 1.191 197 P CA 1.409 63.700 63.100 -1.348 0.000 0.771 197 P CB 0.076 30.990 31.700 -1.309 0.000 0.929 198 S N -0.400 115.161 115.700 -0.231 0.000 2.365 198 S HA -0.183 4.294 4.470 0.011 0.000 0.225 198 S C 1.077 175.659 174.600 -0.029 0.000 1.039 198 S CA 0.833 58.971 58.200 -0.102 0.000 1.033 198 S CB -0.915 62.250 63.200 -0.058 0.000 0.887 198 S HN 0.293 nan 8.310 nan 0.000 0.447 199 E N 0.638 120.858 120.200 0.034 0.000 2.248 199 E HA 0.339 4.696 4.350 0.011 0.000 0.272 199 E C -1.100 175.607 176.600 0.177 0.000 1.008 199 E CA -0.353 56.099 56.400 0.087 0.000 0.856 199 E CB 1.184 30.938 29.700 0.091 0.000 1.120 199 E HN 0.089 nan 8.360 nan 0.000 0.397 200 T N 2.345 116.998 114.554 0.164 0.000 2.749 200 T HA 0.268 4.624 4.350 0.011 0.000 0.295 200 T C -0.816 174.023 174.700 0.232 0.000 0.936 200 T CA -0.444 61.786 62.100 0.218 0.000 1.060 200 T CB 0.408 69.362 68.868 0.143 0.000 0.904 200 T HN 0.160 nan 8.240 nan 0.000 0.500 201 V N 5.415 125.505 119.914 0.294 0.000 2.370 201 V HA 0.485 4.611 4.120 0.011 0.000 0.283 201 V C 0.349 176.593 176.094 0.250 0.000 1.023 201 V CA -0.699 61.722 62.300 0.203 0.000 0.857 201 V CB 1.607 33.428 31.823 -0.004 0.000 0.985 201 V HN 0.902 nan 8.190 nan 0.000 0.443 202 T N 3.554 118.269 114.554 0.269 0.000 2.863 202 T HA 0.464 4.821 4.350 0.011 0.000 0.285 202 T C -0.270 174.494 174.700 0.107 0.000 1.009 202 T CA -0.455 61.753 62.100 0.180 0.000 0.989 202 T CB 1.470 70.392 68.868 0.090 0.000 1.004 202 T HN 0.958 nan 8.240 nan 0.000 0.455 203 c N 2.512 120.975 118.600 -0.228 0.000 2.329 203 c HA 0.744 5.320 4.570 0.011 0.000 0.329 203 c C -0.253 173.582 174.090 -0.424 0.000 1.275 203 c CA -1.224 54.656 56.329 -0.748 0.000 1.726 203 c CB -0.902 40.723 42.510 -1.476 0.000 2.291 203 c HN 0.924 nan 8.230 nan 0.000 0.514 204 N N 2.315 120.783 118.700 -0.387 0.000 2.444 204 N HA 0.569 5.316 4.740 0.011 0.000 0.262 204 N C -1.104 174.256 175.510 -0.250 0.000 0.974 204 N CA -0.563 52.343 53.050 -0.239 0.000 0.933 204 N CB 1.737 40.131 38.487 -0.157 0.000 1.137 204 N HN 0.608 nan 8.380 nan 0.000 0.498 205 V N 1.250 121.037 119.914 -0.211 0.000 2.378 205 V HA 0.716 4.842 4.120 0.011 0.000 0.288 205 V C -0.213 175.797 176.094 -0.141 0.000 1.016 205 V CA -0.842 61.337 62.300 -0.201 0.000 0.840 205 V CB 1.097 32.783 31.823 -0.229 0.000 0.994 205 V HN 0.808 nan 8.190 nan 0.000 0.431 206 A N 3.645 126.392 122.820 -0.121 0.000 2.287 206 A HA 0.642 4.969 4.320 0.011 0.000 0.317 206 A C -0.458 177.094 177.584 -0.052 0.000 1.220 206 A CA -0.431 51.559 52.037 -0.077 0.000 0.835 206 A CB 0.450 19.405 19.000 -0.074 0.000 1.180 206 A HN 0.937 nan 8.150 nan 0.000 0.500 207 H N 6.100 125.092 119.070 -0.130 0.000 2.645 207 H HA 0.292 4.854 4.556 0.011 0.000 0.257 207 H C -2.292 173.006 175.328 -0.050 0.000 1.269 207 H CA -1.731 54.251 56.048 -0.111 0.000 1.409 207 H CB 1.759 31.440 29.762 -0.136 0.000 1.434 207 H HN 0.469 nan 8.280 nan 0.000 0.505 208 P HA -0.024 nan 4.420 nan 0.000 0.225 208 P C 1.330 178.536 177.300 -0.157 0.000 1.156 208 P CA 0.701 63.725 63.100 -0.126 0.000 0.787 208 P CB 0.246 31.883 31.700 -0.105 0.000 0.802 209 A N 1.129 123.741 122.820 -0.347 0.000 2.032 209 A HA -0.138 4.189 4.320 0.011 0.000 0.221 209 A C 1.958 179.520 177.584 -0.036 0.000 1.165 209 A CA 2.211 54.098 52.037 -0.250 0.000 0.645 209 A CB -1.149 17.605 19.000 -0.411 0.000 0.807 209 A HN 0.418 nan 8.150 nan 0.000 0.453 210 S N -2.503 113.239 115.700 0.071 0.000 2.952 210 S HA 0.338 4.815 4.470 0.011 0.000 0.251 210 S C 0.346 175.016 174.600 0.117 0.000 1.021 210 S CA 0.654 58.964 58.200 0.184 0.000 1.067 210 S CB -0.493 62.911 63.200 0.341 0.000 1.002 210 S HN 0.977 nan 8.310 nan 0.000 0.574 211 S N 0.493 116.226 115.700 0.056 0.000 3.581 211 S HA -0.152 4.325 4.470 0.011 0.000 0.354 211 S C 0.135 174.757 174.600 0.036 0.000 1.059 211 S CA 1.033 59.250 58.200 0.029 0.000 1.060 211 S CB -2.665 60.548 63.200 0.022 0.000 0.908 211 S HN 0.751 nan 8.310 nan 0.000 0.475 212 T N 2.208 116.799 114.554 0.062 0.000 2.733 212 T HA 0.409 4.765 4.350 0.011 0.000 0.294 212 T C 0.106 174.807 174.700 0.001 0.000 0.956 212 T CA -0.381 61.742 62.100 0.038 0.000 0.987 212 T CB 0.915 69.816 68.868 0.055 0.000 0.920 212 T HN 0.250 nan 8.240 nan 0.000 0.470 213 K N 2.789 123.178 120.400 -0.019 0.000 2.425 213 K HA 0.627 4.954 4.320 0.011 0.000 0.259 213 K C -1.232 175.338 176.600 -0.050 0.000 0.978 213 K CA -0.583 55.681 56.287 -0.039 0.000 0.883 213 K CB 1.773 34.254 32.500 -0.032 0.000 1.110 213 K HN 0.299 nan 8.250 nan 0.000 0.436 214 V N 3.318 123.187 119.914 -0.074 0.000 2.588 214 V HA 0.254 4.381 4.120 0.011 0.000 0.304 214 V C -1.008 175.026 176.094 -0.100 0.000 1.042 214 V CA -0.876 61.375 62.300 -0.082 0.000 0.877 214 V CB 2.027 33.792 31.823 -0.098 0.000 0.996 214 V HN 0.721 nan 8.190 nan 0.000 0.425 215 D N 4.156 124.511 120.400 -0.076 0.000 2.256 215 D HA 0.432 5.079 4.640 0.011 0.000 0.240 215 D C -0.548 175.716 176.300 -0.060 0.000 1.062 215 D CA -0.548 53.405 54.000 -0.078 0.000 0.832 215 D CB 2.441 43.214 40.800 -0.046 0.000 1.135 215 D HN 0.291 nan 8.370 nan 0.000 0.484 216 K N 2.039 122.393 120.400 -0.077 0.000 2.502 216 K HA 0.205 4.531 4.320 0.011 0.000 0.254 216 K C -0.776 175.832 176.600 0.012 0.000 0.947 216 K CA -0.727 55.540 56.287 -0.033 0.000 0.834 216 K CB 1.299 33.768 32.500 -0.052 0.000 1.112 216 K HN 0.114 nan 8.250 nan 0.000 0.427 217 K N 5.365 125.801 120.400 0.060 0.000 2.276 217 K HA 0.261 4.588 4.320 0.011 0.000 0.283 217 K C -0.303 176.391 176.600 0.157 0.000 1.044 217 K CA -0.577 55.778 56.287 0.115 0.000 0.944 217 K CB 0.533 33.099 32.500 0.111 0.000 1.012 217 K HN 0.571 nan 8.250 nan 0.000 0.472 218 I N 6.758 127.451 120.570 0.204 0.000 2.269 218 I HA 0.084 4.261 4.170 0.011 0.000 0.293 218 I C 0.086 176.474 176.117 0.452 0.000 1.106 218 I CA -0.620 60.811 61.300 0.218 0.000 1.248 218 I CB -0.059 37.952 38.000 0.018 0.000 1.444 218 I HN 0.298 nan 8.210 nan 0.000 0.497 219 V N 5.800 125.944 119.914 0.383 0.000 2.483 219 V HA 0.650 4.777 4.120 0.011 0.000 0.295 219 V C -2.234 174.092 176.094 0.386 0.000 1.035 219 V CA -1.894 60.629 62.300 0.372 0.000 0.896 219 V CB 1.289 33.224 31.823 0.185 0.000 0.986 219 V HN 0.477 nan 8.190 nan 0.000 0.447 220 P HA 0.251 nan 4.420 nan 0.000 0.271 220 P C -0.594 176.779 177.300 0.121 0.000 1.218 220 P CA -0.383 62.833 63.100 0.194 0.000 0.780 220 P CB 0.484 32.070 31.700 -0.190 0.000 0.901 221 R N 1.584 122.162 120.500 0.130 0.000 2.413 221 R HA 0.381 4.728 4.340 0.011 0.000 0.333 221 R C 0.791 177.115 176.300 0.041 0.000 1.074 221 R CA -0.291 55.858 56.100 0.081 0.000 0.982 221 R CB -0.360 29.988 30.300 0.079 0.000 0.981 221 R HN 0.509 nan 8.270 nan 0.000 0.452 222 A N 0.000 122.836 122.820 0.027 0.000 2.254 222 A HA 0.000 4.327 4.320 0.011 0.000 0.244 222 A CA 0.000 52.041 52.037 0.007 0.000 0.836 222 A CB 0.000 19.002 19.000 0.003 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486