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 1n9k_1_A DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.603 174.600 0.005 0.000 1.055 4 S CA 0.000 58.203 58.200 0.006 0.000 1.107 4 S CB 0.000 63.204 63.200 0.006 0.000 0.593 5 P HA 0.258 nan 4.420 nan 0.000 0.269 5 P C 0.854 178.156 177.300 0.004 0.000 1.215 5 P CA -0.647 62.455 63.100 0.004 0.000 0.780 5 P CB 0.425 32.127 31.700 0.004 0.000 0.898 6 L N 1.270 122.495 121.223 0.003 0.000 2.083 6 L HA -0.053 1.154 4.340 -5.222 0.000 0.209 6 L C 0.375 177.247 176.870 0.002 0.000 1.083 6 L CA 1.745 56.587 54.840 0.003 0.000 0.752 6 L CB -0.449 41.611 42.059 0.002 0.000 0.899 6 L HN 0.386 nan 8.230 nan 0.000 0.433 7 N N 0.058 118.760 118.700 0.002 0.000 2.904 7 N HA 0.244 1.851 4.740 -5.222 0.000 0.257 7 N C -1.740 173.771 175.510 0.003 0.000 1.363 7 N CA -0.637 52.414 53.050 0.002 0.000 0.856 7 N CB 0.940 39.428 38.487 0.002 0.000 1.166 7 N HN 0.223 nan 8.380 nan 0.000 0.499 8 P HA 0.007 nan 4.420 nan 0.000 0.221 8 P C 0.857 178.159 177.300 0.004 0.000 1.150 8 P CA 0.839 63.941 63.100 0.004 0.000 0.800 8 P CB 0.540 32.243 31.700 0.005 0.000 0.787 9 G N -1.007 107.795 108.800 0.003 0.000 2.796 9 G HA2 -0.052 0.775 3.960 -5.222 0.000 0.226 9 G HA3 -0.052 0.775 3.960 -5.222 0.000 0.226 9 G C -0.468 174.434 174.900 0.004 0.000 1.381 9 G CA -0.084 45.017 45.100 0.003 0.000 0.867 9 G HN 0.621 nan 8.290 nan 0.000 0.552 10 T N -1.077 113.479 114.554 0.004 0.000 2.648 10 T HA 0.687 1.904 4.350 -5.222 0.000 0.304 10 T C -0.820 173.883 174.700 0.004 0.000 1.312 10 T CA 0.653 62.756 62.100 0.005 0.000 1.023 10 T CB 1.478 70.349 68.868 0.005 0.000 1.612 10 T HN 2.250 nan 8.240 nan 0.000 0.487 11 N N -0.864 117.839 118.700 0.005 0.000 2.927 11 N HA 0.388 1.995 4.740 -5.222 0.000 0.248 11 N C 0.044 175.557 175.510 0.006 0.000 1.443 11 N CA -0.552 52.501 53.050 0.005 0.000 0.870 11 N CB 1.075 39.565 38.487 0.005 0.000 1.444 11 N HN 0.314 nan 8.380 nan 0.000 0.519 12 V N -0.033 119.884 119.914 0.005 0.000 2.970 12 V HA 0.075 1.062 4.120 -5.222 0.000 0.260 12 V C 1.994 178.093 176.094 0.008 0.000 1.100 12 V CA 1.986 64.289 62.300 0.006 0.000 1.122 12 V CB -1.128 30.698 31.823 0.005 0.000 0.721 12 V HN 0.841 nan 8.190 nan 0.000 0.483 13 A N 0.528 123.352 122.820 0.008 0.000 1.898 13 A HA -0.231 0.956 4.320 -5.222 0.000 0.216 13 A C 2.318 179.909 177.584 0.012 0.000 1.181 13 A CA 1.945 53.988 52.037 0.010 0.000 0.620 13 A CB -0.545 18.460 19.000 0.009 0.000 0.819 13 A HN 0.609 nan 8.150 nan 0.000 0.442 14 R N -0.208 120.299 120.500 0.011 0.000 2.073 14 R HA 0.031 1.238 4.340 -5.222 0.000 0.229 14 R C 1.839 178.148 176.300 0.014 0.000 1.120 14 R CA 1.326 57.434 56.100 0.013 0.000 0.967 14 R CB -0.473 29.834 30.300 0.011 0.000 0.862 14 R HN 0.456 nan 8.270 nan 0.000 0.436 15 L N 0.293 121.523 121.223 0.011 0.000 2.083 15 L HA -0.080 1.126 4.340 -5.222 0.000 0.209 15 L C 2.418 179.296 176.870 0.012 0.000 1.083 15 L CA 1.382 56.228 54.840 0.010 0.000 0.752 15 L CB -0.385 41.678 42.059 0.007 0.000 0.899 15 L HN 0.370 nan 8.230 nan 0.000 0.433 16 A N -1.038 121.790 122.820 0.014 0.000 2.238 16 A HA -0.012 1.175 4.320 -5.222 0.000 0.210 16 A C 0.972 178.571 177.584 0.025 0.000 1.179 16 A CA -0.231 51.816 52.037 0.017 0.000 0.827 16 A CB -0.283 18.725 19.000 0.014 0.000 0.856 16 A HN 0.353 nan 8.150 nan 0.000 0.488 17 E N 1.026 121.242 120.200 0.027 0.000 2.414 17 E HA 0.118 1.335 4.350 -5.222 0.000 0.263 17 E C -0.608 176.023 176.600 0.050 0.000 1.000 17 E CA 0.144 56.564 56.400 0.033 0.000 0.914 17 E CB 0.302 30.019 29.700 0.029 0.000 0.948 17 E HN 0.293 nan 8.360 nan 0.000 0.444 18 Q N 1.610 121.446 119.800 0.061 0.000 2.365 18 Q HA 0.469 1.676 4.340 -5.222 0.000 0.269 18 Q C -0.902 175.151 176.000 0.088 0.000 1.061 18 Q CA -0.756 55.105 55.803 0.097 0.000 0.816 18 Q CB 2.095 30.900 28.738 0.112 0.000 1.325 18 Q HN 0.646 nan 8.270 nan 0.000 0.446 19 A N 3.406 126.291 122.820 0.109 0.000 2.351 19 A HA 0.537 1.724 4.320 -5.222 0.000 0.257 19 A C -1.937 175.674 177.584 0.044 0.000 1.087 19 A CA -1.051 51.022 52.037 0.059 0.000 0.798 19 A CB -0.231 18.798 19.000 0.048 0.000 1.033 19 A HN 0.440 nan 8.150 nan 0.000 0.488 20 P HA 0.295 nan 4.420 nan 0.000 0.266 20 P C -1.045 176.201 177.300 -0.090 0.000 1.586 20 P CA 0.238 63.324 63.100 -0.022 0.000 1.088 20 P CB -0.063 31.622 31.700 -0.025 0.000 1.584 21 I N 2.141 122.618 120.570 -0.155 0.000 2.509 21 I HA 0.204 1.240 4.170 -5.222 0.000 0.293 21 I C 0.623 176.564 176.117 -0.292 0.000 1.020 21 I CA -0.987 60.080 61.300 -0.388 0.000 1.088 21 I CB 1.470 38.897 38.000 -0.955 0.000 1.267 21 I HN 0.419 nan 8.210 nan 0.000 0.430 22 H N 5.735 124.616 119.070 -0.316 0.000 3.224 22 H HA 0.136 1.559 4.556 -5.221 0.000 0.265 22 H C -0.924 174.297 175.328 -0.178 0.000 1.461 22 H CA -0.495 55.450 56.048 -0.172 0.000 1.509 22 H CB 0.208 29.914 29.762 -0.093 0.000 1.686 22 H HN 0.465 nan 8.280 nan 0.000 0.514 23 W N 5.060 126.473 121.300 0.189 0.000 2.218 23 W HA 0.284 1.809 4.660 -5.224 0.000 0.326 23 W C -0.198 176.356 176.519 0.058 0.000 1.276 23 W CA -0.516 56.877 57.345 0.079 0.000 1.210 23 W CB 0.863 30.363 29.460 0.066 0.000 1.143 23 W HN 0.265 nan 8.180 nan 0.000 0.563 24 V N 0.011 120.077 119.914 0.254 0.000 3.130 24 V HA 0.773 1.760 4.120 -5.222 0.000 0.310 24 V C -0.208 175.963 176.094 0.129 0.000 1.158 24 V CA -1.201 61.178 62.300 0.131 0.000 1.029 24 V CB 1.354 33.175 31.823 -0.003 0.000 1.057 24 V HN 0.526 nan 8.190 nan 0.000 0.436 25 S N 0.876 116.627 115.700 0.086 0.000 2.690 25 S HA 0.612 1.948 4.470 -5.222 0.000 0.291 25 S C 0.897 175.524 174.600 0.044 0.000 1.138 25 S CA -0.113 58.121 58.200 0.055 0.000 1.013 25 S CB 1.496 64.719 63.200 0.038 0.000 1.053 25 S HN 1.009 nan 8.310 nan 0.000 0.539 26 V N 1.597 121.527 119.914 0.026 0.000 2.252 26 V HA -0.253 0.734 4.120 -5.222 0.000 0.249 26 V C 3.007 179.107 176.094 0.010 0.000 1.056 26 V CA 2.629 64.936 62.300 0.013 0.000 1.022 26 V CB -1.768 30.050 31.823 -0.008 0.000 0.641 26 V HN 1.042 nan 8.190 nan 0.000 0.445 27 A N -0.940 121.887 122.820 0.010 0.000 1.892 27 A HA -0.362 0.825 4.320 -5.222 0.000 0.218 27 A C 2.163 179.758 177.584 0.019 0.000 1.188 27 A CA 2.418 54.461 52.037 0.010 0.000 0.631 27 A CB -0.602 18.406 19.000 0.013 0.000 0.822 27 A HN 0.663 nan 8.150 nan 0.000 0.447 28 Q N -0.907 118.913 119.800 0.032 0.000 2.124 28 Q HA -0.078 1.129 4.340 -5.222 0.000 0.202 28 Q C 1.991 178.013 176.000 0.037 0.000 0.977 28 Q CA 1.488 57.315 55.803 0.040 0.000 0.850 28 Q CB -0.268 28.505 28.738 0.057 0.000 0.901 28 Q HN 0.769 nan 8.270 nan 0.000 0.429 29 I N 0.362 120.956 120.570 0.038 0.000 2.353 29 I HA -0.234 0.803 4.170 -5.222 0.000 0.248 29 I C 2.428 178.562 176.117 0.028 0.000 1.119 29 I CA 1.005 62.333 61.300 0.048 0.000 1.417 29 I CB -0.136 37.921 38.000 0.095 0.000 1.078 29 I HN 0.250 nan 8.210 nan 0.000 0.421 30 E N 1.203 121.404 120.200 0.000 0.000 2.077 30 E HA -0.304 0.913 4.350 -5.222 0.000 0.193 30 E C 1.903 178.503 176.600 -0.001 0.000 0.989 30 E CA 1.740 58.125 56.400 -0.026 0.000 0.800 30 E CB -0.071 29.604 29.700 -0.043 0.000 0.746 30 E HN 0.399 nan 8.360 nan 0.000 0.452 31 N N 0.040 118.746 118.700 0.010 0.000 2.188 31 N HA -0.156 1.451 4.740 -5.222 0.000 0.184 31 N C 1.769 177.292 175.510 0.022 0.000 1.018 31 N CA 1.721 54.781 53.050 0.017 0.000 0.858 31 N CB -0.110 38.390 38.487 0.021 0.000 0.989 31 N HN 0.181 nan 8.380 nan 0.000 0.426 32 S N -0.625 115.092 115.700 0.028 0.000 2.474 32 S HA -0.023 1.314 4.470 -5.222 0.000 0.235 32 S C 1.414 176.031 174.600 0.029 0.000 0.997 32 S CA 0.578 58.797 58.200 0.031 0.000 0.949 32 S CB -0.309 62.911 63.200 0.034 0.000 0.766 32 S HN 0.360 nan 8.310 nan 0.000 0.517 33 L N 1.098 122.339 121.223 0.029 0.000 2.728 33 L HA 0.459 1.666 4.340 -5.222 0.000 0.238 33 L C 1.008 177.895 176.870 0.027 0.000 1.143 33 L CA -0.282 54.578 54.840 0.034 0.000 0.937 33 L CB -0.247 41.842 42.059 0.051 0.000 1.225 33 L HN 0.275 nan 8.230 nan 0.000 0.507 34 A N 0.439 123.271 122.820 0.021 0.000 2.548 34 A HA 0.389 1.575 4.320 -5.222 0.000 0.247 34 A C 1.519 179.114 177.584 0.019 0.000 1.067 34 A CA 0.727 52.774 52.037 0.018 0.000 0.757 34 A CB -0.281 18.729 19.000 0.016 0.000 0.996 34 A HN 0.608 nan 8.150 nan 0.000 0.504 35 G N 1.607 110.419 108.800 0.020 0.000 2.166 35 G HA2 -0.279 0.548 3.960 -5.222 0.000 0.260 35 G HA3 -0.279 0.548 3.960 -5.222 0.000 0.260 35 G C 0.404 175.317 174.900 0.022 0.000 0.986 35 G CA 0.873 45.985 45.100 0.020 0.000 0.683 35 G HN 0.940 nan 8.290 nan 0.000 0.527 36 R N 1.530 122.046 120.500 0.027 0.000 2.298 36 R HA 0.496 1.703 4.340 -5.222 0.000 0.310 36 R C -1.427 174.895 176.300 0.036 0.000 1.068 36 R CA -1.349 54.769 56.100 0.031 0.000 0.957 36 R CB 0.598 30.919 30.300 0.036 0.000 1.003 36 R HN 0.231 nan 8.270 nan 0.000 0.454 37 P HA 0.137 nan 4.420 nan 0.000 0.271 37 P C -2.456 174.873 177.300 0.048 0.000 1.244 37 P CA -1.174 61.948 63.100 0.037 0.000 0.793 37 P CB -0.222 31.497 31.700 0.031 0.000 0.984 38 P HA -0.007 nan 4.420 nan 0.000 0.263 38 P C -0.049 177.290 177.300 0.066 0.000 1.168 38 P CA 1.056 64.196 63.100 0.066 0.000 0.759 38 P CB 0.008 31.743 31.700 0.060 0.000 0.782 39 M N 0.782 120.430 119.600 0.080 0.000 2.755 39 M HA 0.815 2.162 4.480 -5.222 0.000 0.273 39 M C -1.600 174.757 176.300 0.094 0.000 1.278 39 M CA -1.328 54.015 55.300 0.072 0.000 0.819 39 M CB 2.088 34.719 32.600 0.052 0.000 1.694 39 M HN 0.187 nan 8.290 nan 0.000 0.460 40 A N 1.549 124.429 122.820 0.100 0.000 2.301 40 A HA 0.767 1.954 4.320 -5.222 0.000 0.312 40 A C -0.329 177.301 177.584 0.077 0.000 1.182 40 A CA -0.496 51.649 52.037 0.180 0.000 0.826 40 A CB 0.648 19.774 19.000 0.210 0.000 1.134 40 A HN 1.287 nan 8.150 nan 0.000 0.501 41 V N -0.366 119.589 119.914 0.068 0.000 3.102 41 V HA 1.035 2.022 4.120 -5.222 0.000 0.312 41 V C 0.081 176.165 176.094 -0.017 0.000 1.135 41 V CA -0.091 62.137 62.300 -0.120 0.000 1.022 41 V CB 1.530 33.084 31.823 -0.448 0.000 1.056 41 V HN 1.540 nan 8.190 nan 0.000 0.436 42 G N 0.277 109.011 108.800 -0.111 0.000 2.672 42 G HA2 0.798 1.625 3.960 -5.222 0.000 0.292 42 G HA3 0.798 1.625 3.960 -5.222 0.000 0.292 42 G C -2.087 172.603 174.900 -0.350 0.000 1.375 42 G CA -0.718 44.413 45.100 0.052 0.000 0.890 42 G HN 0.667 nan 8.290 nan 0.000 0.476 43 F N -0.046 119.755 119.950 -0.249 0.000 2.561 43 F HA 0.337 1.732 4.527 -5.220 0.000 0.313 43 F C 0.084 175.793 175.800 -0.151 0.000 1.126 43 F CA -0.674 57.112 58.000 -0.357 0.000 0.918 43 F CB 2.559 41.435 39.000 -0.207 0.000 1.199 43 F HN 0.600 nan 8.300 nan 0.000 0.444 44 D N 2.039 122.340 120.400 -0.164 0.000 2.362 44 D HA 0.148 1.655 4.640 -5.222 0.000 0.238 44 D C 0.742 177.192 176.300 0.251 0.000 1.212 44 D CA 0.404 54.509 54.000 0.175 0.000 0.902 44 D CB 0.854 41.731 40.800 0.127 0.000 1.180 44 D HN 0.486 nan 8.370 nan 0.000 0.445 45 I N -0.095 120.612 120.570 0.228 0.000 2.681 45 I HA 0.039 1.076 4.170 -5.222 0.000 0.247 45 I C 0.354 176.586 176.117 0.192 0.000 1.091 45 I CA 0.101 61.521 61.300 0.200 0.000 1.442 45 I CB -0.055 38.025 38.000 0.133 0.000 1.219 45 I HN 0.336 nan 8.210 nan 0.000 0.451 46 D N 2.172 122.687 120.400 0.192 0.000 2.277 46 D HA 0.053 1.560 4.640 -5.222 0.000 0.249 46 D C -0.169 176.237 176.300 0.177 0.000 1.134 46 D CA 0.369 54.481 54.000 0.187 0.000 0.863 46 D CB 1.232 42.122 40.800 0.151 0.000 1.143 46 D HN 0.171 nan 8.370 nan 0.000 0.458 47 D N 1.207 121.720 120.400 0.188 0.000 3.059 47 D HA -0.164 1.343 4.640 -5.222 0.000 0.213 47 D C 0.968 177.383 176.300 0.191 0.000 1.144 47 D CA 1.315 55.443 54.000 0.212 0.000 0.975 47 D CB -0.736 40.182 40.800 0.197 0.000 1.125 47 D HN 0.394 nan 8.370 nan 0.000 0.412 48 T N -1.394 113.269 114.554 0.181 0.000 3.087 48 T HA 0.112 1.328 4.350 -5.222 0.000 0.237 48 T C 1.920 176.709 174.700 0.148 0.000 0.990 48 T CA 1.177 63.374 62.100 0.162 0.000 1.160 48 T CB 0.591 69.556 68.868 0.162 0.000 0.923 48 T HN 0.170 nan 8.240 nan 0.000 0.442 49 V N -1.451 118.552 119.914 0.147 0.000 3.572 49 V HA 0.546 1.533 4.120 -5.222 0.000 0.260 49 V C 0.117 176.390 176.094 0.298 0.000 1.324 49 V CA -0.100 62.262 62.300 0.103 0.000 1.068 49 V CB -0.121 31.586 31.823 -0.193 0.000 0.837 49 V HN 0.196 nan 8.190 nan 0.000 0.450 50 L N 0.713 122.092 121.223 0.260 0.000 2.385 50 L HA 0.540 1.747 4.340 -5.222 0.000 0.273 50 L C -0.927 176.124 176.870 0.303 0.000 0.990 50 L CA -0.743 54.266 54.840 0.282 0.000 0.821 50 L CB 2.355 44.553 42.059 0.231 0.000 1.279 50 L HN 0.195 nan 8.230 nan 0.000 0.412 51 F N 2.446 122.505 119.950 0.182 0.000 2.509 51 F HA 0.140 1.529 4.527 -5.230 0.000 0.350 51 F C 1.213 177.148 175.800 0.224 0.000 1.220 51 F CA -0.354 57.756 58.000 0.184 0.000 1.151 51 F CB 0.613 39.703 39.000 0.149 0.000 1.379 51 F HN 0.524 nan 8.300 nan 0.000 0.610 52 S N 0.669 116.375 115.700 0.009 0.000 2.556 52 S HA -0.018 1.319 4.470 -5.222 0.000 0.216 52 S C 1.872 176.577 174.600 0.174 0.000 0.970 52 S CA 0.332 58.642 58.200 0.184 0.000 0.912 52 S CB -0.149 63.299 63.200 0.412 0.000 0.790 52 S HN 0.521 nan 8.310 nan 0.000 0.504 53 S N 3.605 119.122 115.700 -0.306 0.000 2.407 53 S HA -0.050 1.287 4.470 -5.222 0.000 0.235 53 S C -0.773 173.893 174.600 0.109 0.000 1.036 53 S CA 1.705 59.821 58.200 -0.140 0.000 1.013 53 S CB -1.305 61.575 63.200 -0.533 0.000 0.820 53 S HN 0.518 nan 8.310 nan 0.000 0.476 54 P HA -0.086 nan 4.420 nan 0.000 0.214 54 P C 1.759 179.123 177.300 0.106 0.000 1.163 54 P CA 1.467 64.656 63.100 0.149 0.000 0.889 54 P CB -0.495 31.312 31.700 0.179 0.000 0.790 55 G N -1.431 107.445 108.800 0.126 0.000 2.421 55 G HA2 -0.250 0.577 3.960 -5.222 0.000 0.216 55 G HA3 -0.250 0.577 3.960 -5.222 0.000 0.216 55 G C 1.281 176.316 174.900 0.225 0.000 1.171 55 G CA 0.451 45.624 45.100 0.123 0.000 0.775 55 G HN 0.144 nan 8.290 nan 0.000 0.543 56 F N -0.343 119.826 119.950 0.365 0.000 2.126 56 F HA -0.017 1.386 4.527 -5.207 0.000 0.299 56 F C 2.441 178.288 175.800 0.078 0.000 1.096 56 F CA 1.267 59.469 58.000 0.337 0.000 1.255 56 F CB -0.367 38.803 39.000 0.283 0.000 0.997 56 F HN 0.299 nan 8.300 nan 0.000 0.479 57 W N 1.281 122.617 121.300 0.060 0.000 2.355 57 W HA -0.197 1.308 4.660 -5.258 0.000 0.309 57 W C 2.444 178.840 176.519 -0.206 0.000 1.206 57 W CA 1.247 58.535 57.345 -0.094 0.000 1.284 57 W CB -0.415 29.011 29.460 -0.058 0.000 1.145 57 W HN -0.114 nan 8.180 nan 0.000 0.502 58 R N 0.956 121.288 120.500 -0.280 0.000 2.091 58 R HA -0.127 1.079 4.340 -5.222 0.000 0.238 58 R C 2.454 178.528 176.300 -0.376 0.000 1.136 58 R CA 1.925 57.711 56.100 -0.524 0.000 0.959 58 R CB -1.340 28.519 30.300 -0.735 0.000 0.856 58 R HN 0.352 nan 8.270 nan 0.000 0.437 59 G N 1.142 109.918 108.800 -0.039 0.000 2.514 59 G HA2 -0.335 0.492 3.960 -5.222 0.000 0.217 59 G HA3 -0.335 0.492 3.960 -5.222 0.000 0.217 59 G C 1.537 176.129 174.900 -0.512 0.000 1.198 59 G CA 1.094 46.279 45.100 0.142 0.000 0.780 59 G HN 0.341 nan 8.290 nan 0.000 0.565 60 K N 0.382 120.017 120.400 -1.275 0.000 2.020 60 K HA -0.168 1.019 4.320 -5.222 0.000 0.212 60 K C 2.584 178.758 176.600 -0.711 0.000 1.050 60 K CA 1.780 57.268 56.287 -1.331 0.000 0.929 60 K CB -0.204 31.607 32.500 -1.149 0.000 0.714 60 K HN 0.233 nan 8.250 nan 0.000 0.443 61 K N -0.566 119.364 120.400 -0.782 0.000 2.103 61 K HA -0.109 1.078 4.320 -5.222 0.000 0.207 61 K C 2.107 178.438 176.600 -0.447 0.000 1.048 61 K CA 1.938 57.834 56.287 -0.652 0.000 0.930 61 K CB -0.070 31.953 32.500 -0.794 0.000 0.716 61 K HN 0.228 nan 8.250 nan 0.000 0.444 62 T N 0.056 114.343 114.554 -0.445 0.000 2.851 62 T HA -0.030 1.187 4.350 -5.222 0.000 0.262 62 T C 1.400 175.768 174.700 -0.553 0.000 1.043 62 T CA 1.160 62.953 62.100 -0.511 0.000 1.140 62 T CB -0.092 68.391 68.868 -0.642 0.000 0.872 62 T HN 0.081 nan 8.240 nan 0.000 0.446 63 F N 1.295 121.168 119.950 -0.129 0.000 2.559 63 F HA 0.263 1.650 4.527 -5.234 0.000 0.286 63 F C 1.381 177.141 175.800 -0.068 0.000 1.108 63 F CA -0.106 57.858 58.000 -0.060 0.000 1.436 63 F CB 0.401 39.406 39.000 0.008 0.000 1.130 63 F HN 0.041 nan 8.300 nan 0.000 0.584 64 S N -0.989 114.730 115.700 0.032 0.000 2.486 64 S HA 0.324 1.660 4.470 -5.222 0.000 0.144 64 S C -2.442 172.109 174.600 -0.082 0.000 1.542 64 S CA -1.035 57.172 58.200 0.013 0.000 1.262 64 S CB 0.598 63.867 63.200 0.115 0.000 1.462 64 S HN -0.203 nan 8.310 nan 0.000 0.381 65 P HA -0.123 nan 4.420 nan 0.000 0.218 65 P C 0.895 178.143 177.300 -0.087 0.000 1.146 65 P CA 1.471 64.475 63.100 -0.161 0.000 0.820 65 P CB 0.129 31.744 31.700 -0.142 0.000 0.778 66 E N -1.252 118.925 120.200 -0.038 0.000 2.489 66 E HA 0.115 1.332 4.350 -5.222 0.000 0.204 66 E C 0.906 177.520 176.600 0.024 0.000 1.006 66 E CA 0.356 56.753 56.400 -0.004 0.000 0.936 66 E CB 0.358 30.057 29.700 -0.001 0.000 1.002 66 E HN 0.326 nan 8.360 nan 0.000 0.488 67 S N -0.126 115.599 115.700 0.042 0.000 2.811 67 S HA 0.453 1.790 4.470 -5.222 0.000 0.311 67 S C 0.400 175.080 174.600 0.134 0.000 1.152 67 S CA -0.694 57.550 58.200 0.074 0.000 0.864 67 S CB 1.635 64.874 63.200 0.064 0.000 1.226 67 S HN -0.274 nan 8.310 nan 0.000 0.541 68 E N 0.656 120.931 120.200 0.125 0.000 2.445 68 E HA 0.174 1.391 4.350 -5.222 0.000 0.189 68 E C 0.283 176.903 176.600 0.033 0.000 1.069 68 E CA 0.096 56.572 56.400 0.126 0.000 0.871 68 E CB -0.568 29.165 29.700 0.055 0.000 0.991 68 E HN 0.501 nan 8.360 nan 0.000 0.481 69 D N -0.534 119.917 120.400 0.085 0.000 2.178 69 D HA -0.200 1.307 4.640 -5.222 0.000 0.201 69 D C 1.702 177.989 176.300 -0.022 0.000 0.980 69 D CA 0.793 54.813 54.000 0.034 0.000 0.842 69 D CB -0.329 40.507 40.800 0.060 0.000 0.948 69 D HN 0.514 nan 8.370 nan 0.000 0.472 70 Y N 0.485 120.700 120.300 -0.141 0.000 2.228 70 Y HA -0.179 1.239 4.550 -5.221 0.000 0.285 70 Y C 1.855 177.511 175.900 -0.406 0.000 1.178 70 Y CA 0.922 58.835 58.100 -0.312 0.000 1.202 70 Y CB -0.963 37.234 38.460 -0.439 0.000 0.974 70 Y HN -0.063 nan 8.280 nan 0.000 0.527 71 L N 0.543 121.206 121.223 -0.932 0.000 2.551 71 L HA -0.027 1.180 4.340 -5.222 0.000 0.228 71 L C 1.551 178.514 176.870 0.155 0.000 1.153 71 L CA 1.106 55.641 54.840 -0.508 0.000 0.851 71 L CB -0.351 41.468 42.059 -0.401 0.000 0.959 71 L HN 0.244 nan 8.230 nan 0.000 0.451 72 K N -0.627 119.808 120.400 0.058 0.000 2.414 72 K HA 0.124 1.311 4.320 -5.222 0.000 0.204 72 K C 0.216 176.891 176.600 0.126 0.000 1.026 72 K CA -0.203 56.178 56.287 0.158 0.000 1.108 72 K CB 0.288 32.834 32.500 0.076 0.000 0.855 72 K HN 0.027 nan 8.250 nan 0.000 0.517 73 N N 2.465 121.197 118.700 0.053 0.000 2.439 73 N HA 0.095 1.702 4.740 -5.222 0.000 0.249 73 N C -1.825 173.694 175.510 0.014 0.000 1.003 73 N CA -2.108 50.926 53.050 -0.026 0.000 0.942 73 N CB 1.380 39.760 38.487 -0.179 0.000 1.115 73 N HN -0.108 nan 8.380 nan 0.000 0.505 74 P HA -0.131 nan 4.420 nan 0.000 0.219 74 P C 1.275 178.531 177.300 -0.074 0.000 1.146 74 P CA 0.780 63.921 63.100 0.068 0.000 0.808 74 P CB 0.529 32.244 31.700 0.025 0.000 0.779 75 V N -0.458 119.344 119.914 -0.186 0.000 2.427 75 V HA -0.211 0.776 4.120 -5.222 0.000 0.248 75 V C 2.409 178.207 176.094 -0.493 0.000 1.051 75 V CA 1.585 63.729 62.300 -0.261 0.000 1.048 75 V CB -1.497 30.240 31.823 -0.144 0.000 0.666 75 V HN -0.016 nan 8.190 nan 0.000 0.456 76 F N 0.227 119.606 119.950 -0.952 0.000 2.075 76 F HA -0.188 1.196 4.527 -5.238 0.000 0.297 76 F C 2.056 177.504 175.800 -0.586 0.000 1.113 76 F CA 1.503 58.948 58.000 -0.925 0.000 1.218 76 F CB -0.591 37.848 39.000 -0.936 0.000 0.984 76 F HN 0.159 nan 8.300 nan 0.000 0.472 77 W N 0.880 121.792 121.300 -0.646 0.000 2.363 77 W HA -0.153 1.378 4.660 -5.214 0.000 0.296 77 W C 2.649 178.835 176.519 -0.555 0.000 1.212 77 W CA 1.065 58.025 57.345 -0.642 0.000 1.260 77 W CB -0.425 28.875 29.460 -0.266 0.000 1.131 77 W HN 0.077 nan 8.180 nan 0.000 0.530 78 E N 1.098 121.161 120.200 -0.228 0.000 2.077 78 E HA -0.213 1.003 4.350 -5.222 0.000 0.193 78 E C 1.896 178.255 176.600 -0.401 0.000 0.989 78 E CA 1.247 57.501 56.400 -0.244 0.000 0.800 78 E CB -0.001 29.590 29.700 -0.182 0.000 0.746 78 E HN 0.080 nan 8.360 nan 0.000 0.452 79 K N 0.303 120.313 120.400 -0.649 0.000 2.057 79 K HA -0.102 1.085 4.320 -5.222 0.000 0.206 79 K C 2.079 178.025 176.600 -1.089 0.000 1.050 79 K CA 0.963 56.615 56.287 -1.059 0.000 0.935 79 K CB -0.621 30.846 32.500 -1.722 0.000 0.715 79 K HN 0.174 nan 8.250 nan 0.000 0.439 80 M N 1.698 120.706 119.600 -0.985 0.000 2.159 80 M HA -0.086 1.261 4.480 -5.222 0.000 0.263 80 M C 0.730 176.912 176.300 -0.197 0.000 1.063 80 M CA 1.631 56.571 55.300 -0.601 0.000 1.110 80 M CB -0.164 31.800 32.600 -1.060 0.000 1.374 80 M HN 0.024 nan 8.290 nan 0.000 0.411 81 N N -0.419 118.189 118.700 -0.154 0.000 2.280 81 N HA 0.114 1.721 4.740 -5.222 0.000 0.192 81 N C -0.109 175.387 175.510 -0.023 0.000 1.109 81 N CA 0.283 53.340 53.050 0.011 0.000 0.855 81 N CB 0.014 38.547 38.487 0.077 0.000 0.974 81 N HN 0.439 nan 8.380 nan 0.000 0.482 82 N N -0.222 118.416 118.700 -0.104 0.000 2.480 82 N HA 0.249 1.856 4.740 -5.222 0.000 0.281 82 N C 0.568 176.056 175.510 -0.037 0.000 1.381 82 N CA 0.125 53.133 53.050 -0.071 0.000 0.903 82 N CB 1.638 40.064 38.487 -0.102 0.000 1.274 82 N HN 0.267 nan 8.380 nan 0.000 0.505 83 G N -0.432 108.385 108.800 0.028 0.000 3.511 83 G HA2 -0.141 0.686 3.960 -5.222 0.000 0.218 83 G HA3 -0.141 0.686 3.960 -5.222 0.000 0.218 83 G C 0.384 175.507 174.900 0.370 0.000 1.001 83 G CA -0.442 44.749 45.100 0.152 0.000 0.877 83 G HN 0.202 nan 8.290 nan 0.000 0.450 84 W N 2.626 123.988 121.300 0.104 0.000 2.611 84 W HA 0.259 1.966 4.660 -4.923 0.000 0.251 84 W C 1.320 177.979 176.519 0.233 0.000 1.265 84 W CA 0.699 58.158 57.345 0.190 0.000 1.295 84 W CB -0.151 29.332 29.460 0.040 0.000 1.129 84 W HN 0.215 nan 8.180 nan 0.000 0.630 85 D N 0.001 120.602 120.400 0.334 0.000 2.363 85 D HA -0.102 1.405 4.640 -5.222 0.000 0.220 85 D C 1.577 177.967 176.300 0.149 0.000 0.994 85 D CA 0.661 54.800 54.000 0.230 0.000 0.890 85 D CB 0.046 40.939 40.800 0.154 0.000 0.906 85 D HN 0.184 nan 8.370 nan 0.000 0.530 86 E N -0.113 120.162 120.200 0.125 0.000 2.333 86 E HA -0.123 1.094 4.350 -5.222 0.000 0.198 86 E C 1.164 177.585 176.600 -0.298 0.000 1.007 86 E CA 0.511 56.844 56.400 -0.112 0.000 0.845 86 E CB -0.160 29.420 29.700 -0.200 0.000 0.766 86 E HN 0.451 nan 8.360 nan 0.000 0.507 87 F N 0.229 120.224 119.950 0.075 0.000 2.695 87 F HA 0.135 4.506 4.527 -0.259 0.000 0.303 87 F C 0.944 176.807 175.800 0.106 0.000 1.091 87 F CA -0.165 57.873 58.000 0.064 0.000 1.300 87 F CB 0.414 39.428 39.000 0.023 0.000 1.071 87 F HN -0.317 nan 8.300 nan 0.000 0.578 88 S N 1.273 117.120 115.700 0.245 0.000 2.565 88 S HA 0.410 1.747 4.470 -5.222 0.000 0.276 88 S C -0.032 174.684 174.600 0.193 0.000 1.326 88 S CA -0.279 58.065 58.200 0.239 0.000 1.045 88 S CB 0.822 64.151 63.200 0.215 0.000 0.918 88 S HN 0.026 nan 8.310 nan 0.000 0.505 89 I N 4.377 125.113 120.570 0.276 0.000 2.330 89 I HA 0.294 1.331 4.170 -5.222 0.000 0.289 89 I C -2.358 173.866 176.117 0.178 0.000 1.001 89 I CA -2.485 58.931 61.300 0.192 0.000 1.193 89 I CB 1.503 39.630 38.000 0.211 0.000 1.345 89 I HN 0.310 nan 8.210 nan 0.000 0.461 90 P HA 0.046 nan 4.420 nan 0.000 0.265 90 P C -1.020 176.390 177.300 0.184 0.000 1.193 90 P CA -0.111 63.027 63.100 0.063 0.000 0.765 90 P CB 0.408 31.911 31.700 -0.328 0.000 0.823 91 K N 2.713 123.296 120.400 0.306 0.000 2.205 91 K HA 0.117 1.303 4.320 -5.222 0.000 0.279 91 K C 1.154 177.891 176.600 0.229 0.000 1.027 91 K CA -0.273 56.153 56.287 0.233 0.000 0.932 91 K CB 0.827 33.444 32.500 0.194 0.000 1.032 91 K HN 0.446 nan 8.250 nan 0.000 0.466 92 E N 1.163 121.471 120.200 0.181 0.000 2.118 92 E HA -0.200 1.016 4.350 -5.222 0.000 0.195 92 E C 1.737 178.388 176.600 0.086 0.000 0.992 92 E CA 1.074 57.568 56.400 0.158 0.000 0.804 92 E CB 0.061 29.883 29.700 0.202 0.000 0.741 92 E HN 0.433 nan 8.360 nan 0.000 0.458 93 V N 0.920 120.841 119.914 0.012 0.000 2.490 93 V HA -0.242 0.745 4.120 -5.222 0.000 0.250 93 V C 2.047 178.121 176.094 -0.033 0.000 1.061 93 V CA 2.032 64.311 62.300 -0.036 0.000 1.064 93 V CB -0.231 31.546 31.823 -0.076 0.000 0.670 93 V HN 0.308 nan 8.190 nan 0.000 0.461 94 A N -0.054 122.754 122.820 -0.019 0.000 1.898 94 A HA -0.107 1.080 4.320 -5.222 0.000 0.214 94 A C 2.259 179.732 177.584 -0.185 0.000 1.183 94 A CA 1.349 53.258 52.037 -0.213 0.000 0.622 94 A CB -0.512 18.262 19.000 -0.376 0.000 0.824 94 A HN 0.569 nan 8.150 nan 0.000 0.444 95 R N -0.290 120.313 120.500 0.171 0.000 2.096 95 R HA -0.216 0.991 4.340 -5.222 0.000 0.240 95 R C 2.412 178.770 176.300 0.097 0.000 1.139 95 R CA 1.979 58.228 56.100 0.249 0.000 0.952 95 R CB -0.428 30.031 30.300 0.266 0.000 0.854 95 R HN 0.682 nan 8.270 nan 0.000 0.436 96 Q N 0.414 120.247 119.800 0.055 0.000 2.084 96 Q HA -0.100 1.107 4.340 -5.222 0.000 0.202 96 Q C 2.229 178.226 176.000 -0.004 0.000 0.978 96 Q CA 1.196 57.014 55.803 0.025 0.000 0.844 96 Q CB -0.077 28.669 28.738 0.013 0.000 0.898 96 Q HN 0.336 nan 8.270 nan 0.000 0.426 97 L N -0.092 121.112 121.223 -0.031 0.000 2.072 97 L HA -0.146 1.060 4.340 -5.222 0.000 0.205 97 L C 2.229 179.168 176.870 0.115 0.000 1.079 97 L CA 0.888 55.731 54.840 0.006 0.000 0.752 97 L CB -0.212 41.817 42.059 -0.051 0.000 0.906 97 L HN 0.243 nan 8.230 nan 0.000 0.436 98 I N -0.342 120.222 120.570 -0.009 0.000 2.252 98 I HA -0.276 0.761 4.170 -5.222 0.000 0.245 98 I C 2.072 178.236 176.117 0.079 0.000 1.102 98 I CA 1.073 62.369 61.300 -0.007 0.000 1.385 98 I CB -0.325 37.497 38.000 -0.296 0.000 1.064 98 I HN 0.238 nan 8.210 nan 0.000 0.414 99 D N 0.536 120.976 120.400 0.066 0.000 2.133 99 D HA -0.242 1.265 4.640 -5.222 0.000 0.195 99 D C 2.098 178.423 176.300 0.042 0.000 0.997 99 D CA 1.261 55.306 54.000 0.075 0.000 0.840 99 D CB -0.280 40.566 40.800 0.076 0.000 0.947 99 D HN 0.216 nan 8.370 nan 0.000 0.452 100 M N 0.221 119.820 119.600 -0.002 0.000 2.080 100 M HA -0.187 1.159 4.480 -5.222 0.000 0.260 100 M C 1.892 178.128 176.300 -0.107 0.000 1.068 100 M CA 1.648 56.899 55.300 -0.082 0.000 1.109 100 M CB -0.412 32.086 32.600 -0.170 0.000 1.342 100 M HN 0.150 nan 8.290 nan 0.000 0.405 101 H N -0.836 118.282 119.070 0.080 0.000 2.428 101 H HA -0.034 1.388 4.556 -5.223 0.000 0.296 101 H C 2.294 177.663 175.328 0.068 0.000 1.062 101 H CA 1.512 57.615 56.048 0.091 0.000 1.350 101 H CB -0.413 29.435 29.762 0.144 0.000 1.403 101 H HN 0.267 nan 8.280 nan 0.000 0.533 102 V N 1.081 121.088 119.914 0.156 0.000 2.287 102 V HA -0.260 0.727 4.120 -5.222 0.000 0.248 102 V C 2.680 178.819 176.094 0.075 0.000 1.053 102 V CA 1.606 63.968 62.300 0.104 0.000 1.027 102 V CB -0.433 31.445 31.823 0.092 0.000 0.646 102 V HN 0.302 nan 8.190 nan 0.000 0.447 103 R N -0.324 120.209 120.500 0.055 0.000 2.096 103 R HA -0.165 1.042 4.340 -5.222 0.000 0.240 103 R C 2.490 178.813 176.300 0.037 0.000 1.139 103 R CA 1.762 57.883 56.100 0.035 0.000 0.952 103 R CB -0.255 30.054 30.300 0.015 0.000 0.854 103 R HN 0.450 nan 8.270 nan 0.000 0.436 104 R N -1.077 119.449 120.500 0.044 0.000 2.280 104 R HA -0.014 1.193 4.340 -5.222 0.000 0.207 104 R C 1.092 177.433 176.300 0.068 0.000 1.043 104 R CA 0.695 56.827 56.100 0.053 0.000 1.006 104 R CB 0.212 30.554 30.300 0.069 0.000 0.885 104 R HN 0.508 nan 8.270 nan 0.000 0.467 105 G N 1.520 110.364 108.800 0.074 0.000 2.136 105 G HA2 -0.219 0.607 3.960 -5.222 0.000 0.242 105 G HA3 -0.219 0.607 3.960 -5.222 0.000 0.242 105 G C -0.469 174.480 174.900 0.080 0.000 0.989 105 G CA 0.072 45.213 45.100 0.068 0.000 0.682 105 G HN 0.275 nan 8.290 nan 0.000 0.522 106 D N 0.620 121.090 120.400 0.116 0.000 2.382 106 D HA 0.508 2.015 4.640 -5.222 0.000 0.240 106 D C 0.876 177.221 176.300 0.074 0.000 1.146 106 D CA 0.873 54.945 54.000 0.120 0.000 0.897 106 D CB 1.056 41.968 40.800 0.188 0.000 1.197 106 D HN 0.702 nan 8.370 nan 0.000 0.432 107 A N 1.974 124.833 122.820 0.066 0.000 2.366 107 A HA 0.447 1.634 4.320 -5.222 0.000 0.272 107 A C 0.117 177.658 177.584 -0.071 0.000 1.135 107 A CA -0.412 51.618 52.037 -0.013 0.000 0.804 107 A CB 0.099 19.157 19.000 0.097 0.000 1.064 107 A HN 0.516 nan 8.150 nan 0.000 0.499 108 I N 2.351 122.768 120.570 -0.255 0.000 2.362 108 I HA 0.392 1.429 4.170 -5.222 0.000 0.289 108 I C -1.061 174.737 176.117 -0.531 0.000 0.994 108 I CA -0.080 61.073 61.300 -0.245 0.000 1.158 108 I CB 1.200 39.110 38.000 -0.150 0.000 1.315 108 I HN 0.560 nan 8.210 nan 0.000 0.451 109 F N 5.578 125.392 119.950 -0.226 0.000 2.508 109 F HA 0.551 1.944 4.527 -5.223 0.000 0.325 109 F C -0.477 175.070 175.800 -0.421 0.000 1.090 109 F CA -0.570 57.315 58.000 -0.192 0.000 0.945 109 F CB 1.510 40.477 39.000 -0.055 0.000 1.156 109 F HN 0.142 nan 8.300 nan 0.000 0.463 110 F N 2.143 122.237 119.950 0.240 0.000 2.449 110 F HA 0.613 2.011 4.527 -5.214 0.000 0.342 110 F C -0.545 175.316 175.800 0.101 0.000 1.127 110 F CA -1.099 57.001 58.000 0.167 0.000 0.975 110 F CB 1.602 40.623 39.000 0.034 0.000 1.146 110 F HN -0.023 nan 8.300 nan 0.000 0.444 111 V N 2.658 122.759 119.914 0.312 0.000 2.378 111 V HA 0.509 1.496 4.120 -5.222 0.000 0.288 111 V C -0.105 176.068 176.094 0.132 0.000 1.016 111 V CA -0.471 61.917 62.300 0.147 0.000 0.840 111 V CB 1.616 33.529 31.823 0.150 0.000 0.994 111 V HN 0.829 nan 8.190 nan 0.000 0.431 112 T N 2.801 117.309 114.554 -0.076 0.000 2.932 112 T HA 0.604 1.821 4.350 -5.222 0.000 0.289 112 T C 1.024 175.702 174.700 -0.037 0.000 1.039 112 T CA 0.313 62.377 62.100 -0.061 0.000 1.024 112 T CB 1.842 70.576 68.868 -0.224 0.000 1.090 112 T HN 0.754 nan 8.240 nan 0.000 0.496 113 G N 1.861 110.684 108.800 0.039 0.000 3.088 113 G HA2 0.159 0.986 3.960 -5.222 0.000 0.217 113 G HA3 0.159 0.986 3.960 -5.222 0.000 0.217 113 G C 0.541 175.436 174.900 -0.007 0.000 1.159 113 G CA -0.313 44.813 45.100 0.044 0.000 0.760 113 G HN 0.669 nan 8.290 nan 0.000 0.550 114 R N 1.006 121.495 120.500 -0.019 0.000 2.698 114 R HA 0.195 1.402 4.340 -5.222 0.000 0.266 114 R C 0.119 176.129 176.300 -0.483 0.000 1.026 114 R CA -0.008 55.932 56.100 -0.267 0.000 1.102 114 R CB 0.405 30.727 30.300 0.036 0.000 0.978 114 R HN 0.097 nan 8.270 nan 0.000 0.436 115 S N 4.083 118.967 115.700 -1.360 0.000 2.549 115 S HA 0.115 1.451 4.470 -5.222 0.000 0.283 115 S C -1.822 172.394 174.600 -0.640 0.000 1.320 115 S CA -0.949 56.679 58.200 -0.953 0.000 1.058 115 S CB 0.568 62.993 63.200 -1.290 0.000 0.882 115 S HN 0.461 nan 8.310 nan 0.000 0.498 116 P HA 0.235 nan 4.420 nan 0.000 0.274 116 P C -0.481 176.535 177.300 -0.474 0.000 1.237 116 P CA -0.319 62.393 63.100 -0.647 0.000 0.793 116 P CB 0.637 32.078 31.700 -0.431 0.000 0.977 117 T N -1.935 112.317 114.554 -0.502 0.000 2.883 117 T HA 0.380 1.596 4.350 -5.222 0.000 0.296 117 T C 1.015 175.562 174.700 -0.255 0.000 1.117 117 T CA -0.787 61.139 62.100 -0.290 0.000 1.006 117 T CB 1.446 70.180 68.868 -0.223 0.000 1.191 117 T HN -0.021 nan 8.240 nan 0.000 0.508 118 K N 1.199 121.500 120.400 -0.165 0.000 2.015 118 K HA -0.010 1.177 4.320 -5.222 0.000 0.216 118 K C 1.371 177.894 176.600 -0.128 0.000 1.052 118 K CA 2.227 58.439 56.287 -0.125 0.000 0.937 118 K CB -0.675 31.772 32.500 -0.089 0.000 0.719 118 K HN 0.978 nan 8.250 nan 0.000 0.446 119 T N -1.401 113.080 114.554 -0.122 0.000 2.926 119 T HA 0.671 1.888 4.350 -5.222 0.000 0.289 119 T C -1.256 173.381 174.700 -0.105 0.000 1.054 119 T CA -1.044 60.998 62.100 -0.097 0.000 1.015 119 T CB 2.290 71.121 68.868 -0.062 0.000 1.167 119 T HN 0.135 nan 8.240 nan 0.000 0.526 120 E N -0.971 119.197 120.200 -0.053 0.000 2.347 120 E HA 0.454 1.670 4.350 -5.222 0.000 0.285 120 E C -0.155 176.465 176.600 0.033 0.000 0.925 120 E CA -0.913 55.488 56.400 0.001 0.000 0.779 120 E CB 1.104 30.841 29.700 0.062 0.000 1.233 120 E HN 0.679 nan 8.360 nan 0.000 0.414 121 T N -0.890 113.684 114.554 0.034 0.000 3.176 121 T HA 0.171 1.388 4.350 -5.222 0.000 0.263 121 T C 1.073 175.792 174.700 0.032 0.000 1.021 121 T CA 0.231 62.346 62.100 0.026 0.000 0.905 121 T CB -0.108 68.767 68.868 0.013 0.000 1.057 121 T HN 0.241 nan 8.240 nan 0.000 0.558 122 V N 1.626 121.578 119.914 0.063 0.000 2.358 122 V HA -0.146 0.840 4.120 -5.222 0.000 0.246 122 V C 2.881 178.956 176.094 -0.031 0.000 1.047 122 V CA 1.979 64.299 62.300 0.033 0.000 1.035 122 V CB -1.003 30.866 31.823 0.076 0.000 0.658 122 V HN 0.526 nan 8.190 nan 0.000 0.452 123 S N -0.118 115.583 115.700 0.002 0.000 2.365 123 S HA -0.317 1.019 4.470 -5.222 0.000 0.225 123 S C 2.025 176.597 174.600 -0.046 0.000 1.039 123 S CA 2.230 60.411 58.200 -0.033 0.000 1.033 123 S CB -0.368 62.851 63.200 0.030 0.000 0.887 123 S HN 0.657 nan 8.310 nan 0.000 0.447 124 K N 0.668 121.056 120.400 -0.019 0.000 2.097 124 K HA -0.076 1.111 4.320 -5.222 0.000 0.205 124 K C 2.010 178.582 176.600 -0.046 0.000 1.050 124 K CA 1.503 57.777 56.287 -0.022 0.000 0.938 124 K CB -0.332 32.162 32.500 -0.009 0.000 0.718 124 K HN 0.238 nan 8.250 nan 0.000 0.442 125 T N 1.800 116.324 114.554 -0.051 0.000 2.759 125 T HA -0.106 1.111 4.350 -5.222 0.000 0.269 125 T C 1.723 176.354 174.700 -0.117 0.000 1.042 125 T CA 1.291 63.346 62.100 -0.075 0.000 1.140 125 T CB -0.064 68.774 68.868 -0.050 0.000 0.864 125 T HN 0.168 nan 8.240 nan 0.000 0.455 126 L N 0.459 121.606 121.223 -0.127 0.000 2.072 126 L HA 0.022 1.229 4.340 -5.222 0.000 0.205 126 L C 3.042 179.905 176.870 -0.013 0.000 1.079 126 L CA 1.079 55.853 54.840 -0.109 0.000 0.752 126 L CB -0.625 41.147 42.059 -0.479 0.000 0.906 126 L HN 0.214 nan 8.230 nan 0.000 0.436 127 A N -0.068 122.730 122.820 -0.037 0.000 1.933 127 A HA -0.221 0.966 4.320 -5.222 0.000 0.218 127 A C 1.864 179.435 177.584 -0.022 0.000 1.175 127 A CA 1.988 54.034 52.037 0.015 0.000 0.628 127 A CB -0.469 18.542 19.000 0.018 0.000 0.814 127 A HN 0.345 nan 8.150 nan 0.000 0.444 128 D N 0.165 120.527 120.400 -0.064 0.000 2.084 128 D HA -0.109 1.398 4.640 -5.222 0.000 0.196 128 D C 1.739 177.899 176.300 -0.233 0.000 0.985 128 D CA 1.189 55.136 54.000 -0.088 0.000 0.826 128 D CB -0.423 40.335 40.800 -0.070 0.000 0.978 128 D HN 0.373 nan 8.370 nan 0.000 0.456 129 N N -0.080 118.410 118.700 -0.349 0.000 2.188 129 N HA -0.099 1.508 4.740 -5.222 0.000 0.184 129 N C 1.187 176.106 175.510 -0.984 0.000 1.018 129 N CA 0.636 53.309 53.050 -0.628 0.000 0.858 129 N CB -0.196 37.859 38.487 -0.719 0.000 0.989 129 N HN 0.197 nan 8.380 nan 0.000 0.426 130 F N 0.068 119.746 119.950 -0.455 0.000 2.693 130 F HA 0.167 1.563 4.527 -5.219 0.000 0.303 130 F C 0.092 175.674 175.800 -0.362 0.000 1.097 130 F CA -0.356 57.390 58.000 -0.423 0.000 1.330 130 F CB -0.856 38.026 39.000 -0.198 0.000 1.067 130 F HN 0.067 nan 8.300 nan 0.000 0.565 131 H N -0.657 118.468 119.070 0.091 0.000 2.677 131 H HA -0.181 1.242 4.556 -5.221 0.000 0.321 131 H C -0.232 175.147 175.328 0.085 0.000 1.171 131 H CA 0.049 56.135 56.048 0.062 0.000 1.139 131 H CB -2.271 27.517 29.762 0.043 0.000 1.515 131 H HN 0.243 nan 8.280 nan 0.000 0.423 132 I N 1.442 122.091 120.570 0.132 0.000 2.325 132 I HA 0.229 1.266 4.170 -5.222 0.000 0.291 132 I C -1.747 174.422 176.117 0.086 0.000 1.019 132 I CA -1.989 59.381 61.300 0.117 0.000 1.302 132 I CB 0.953 39.028 38.000 0.125 0.000 1.401 132 I HN -0.027 nan 8.210 nan 0.000 0.485 133 P HA 0.014 nan 4.420 nan 0.000 0.264 133 P C 0.674 177.995 177.300 0.035 0.000 1.193 133 P CA 0.028 63.158 63.100 0.052 0.000 0.763 133 P CB 0.988 32.715 31.700 0.046 0.000 0.810 134 A N 3.344 126.182 122.820 0.029 0.000 1.971 134 A HA -0.279 0.908 4.320 -5.222 0.000 0.222 134 A C 2.283 179.870 177.584 0.005 0.000 1.182 134 A CA 2.659 54.707 52.037 0.017 0.000 0.649 134 A CB -1.743 17.267 19.000 0.018 0.000 0.818 134 A HN 0.547 nan 8.150 nan 0.000 0.458 135 T N -0.702 113.858 114.554 0.010 0.000 2.867 135 T HA -0.110 1.107 4.350 -5.222 0.000 0.268 135 T C 1.755 176.448 174.700 -0.012 0.000 1.057 135 T CA 1.666 63.769 62.100 0.005 0.000 1.136 135 T CB -0.491 68.386 68.868 0.016 0.000 0.874 135 T HN 0.625 nan 8.240 nan 0.000 0.466 136 N N 0.113 118.807 118.700 -0.010 0.000 2.395 136 N HA 0.091 1.697 4.740 -5.222 0.000 0.175 136 N C 0.684 176.138 175.510 -0.093 0.000 1.029 136 N CA 0.152 53.184 53.050 -0.031 0.000 0.897 136 N CB -0.059 38.435 38.487 0.012 0.000 0.991 136 N HN 0.391 nan 8.380 nan 0.000 0.441 137 M N 1.448 121.014 119.600 -0.057 0.000 2.241 137 M HA 0.157 1.504 4.480 -5.222 0.000 0.335 137 M C -0.821 175.395 176.300 -0.139 0.000 1.122 137 M CA 0.214 55.481 55.300 -0.054 0.000 1.164 137 M CB 0.561 33.175 32.600 0.023 0.000 1.459 137 M HN -0.075 nan 8.290 nan 0.000 0.461 138 N N 3.381 121.987 118.700 -0.156 0.000 2.264 138 N HA 0.515 2.122 4.740 -5.222 0.000 0.288 138 N C -2.891 172.619 175.510 -0.001 0.000 1.094 138 N CA -1.030 51.908 53.050 -0.187 0.000 0.817 138 N CB 1.948 40.057 38.487 -0.629 0.000 1.604 138 N HN 0.451 nan 8.380 nan 0.000 0.473 139 P HA 0.073 nan 4.420 nan 0.000 0.269 139 P C 0.037 177.398 177.300 0.101 0.000 1.215 139 P CA -0.225 62.920 63.100 0.075 0.000 0.780 139 P CB 0.730 32.471 31.700 0.069 0.000 0.898 140 V N 3.630 123.603 119.914 0.099 0.000 2.673 140 V HA -0.050 0.937 4.120 -5.222 0.000 0.303 140 V C 0.987 177.049 176.094 -0.053 0.000 1.046 140 V CA 0.507 62.819 62.300 0.020 0.000 1.126 140 V CB -0.344 31.389 31.823 -0.150 0.000 0.934 140 V HN 0.341 nan 8.190 nan 0.000 0.487 141 I N 5.338 125.803 120.570 -0.175 0.000 2.321 141 I HA 0.339 1.376 4.170 -5.222 0.000 0.291 141 I C -0.486 175.409 176.117 -0.371 0.000 0.998 141 I CA -0.022 61.073 61.300 -0.342 0.000 1.227 141 I CB 0.865 38.483 38.000 -0.638 0.000 1.368 141 I HN 0.425 nan 8.210 nan 0.000 0.466 142 F N 5.827 125.637 119.950 -0.234 0.000 2.390 142 F HA 0.560 1.951 4.527 -5.228 0.000 0.361 142 F C 0.692 176.433 175.800 -0.099 0.000 1.124 142 F CA -0.381 57.537 58.000 -0.137 0.000 1.149 142 F CB 0.931 39.857 39.000 -0.124 0.000 1.160 142 F HN 0.441 nan 8.300 nan 0.000 0.501 143 A N 2.633 125.488 122.820 0.059 0.000 2.330 143 A HA 0.985 2.172 4.320 -5.222 0.000 0.329 143 A C 0.094 177.756 177.584 0.130 0.000 1.135 143 A CA -0.031 52.106 52.037 0.167 0.000 0.817 143 A CB 1.352 20.475 19.000 0.205 0.000 1.269 143 A HN 0.935 nan 8.150 nan 0.000 0.469 144 G N -0.267 108.616 108.800 0.138 0.000 2.335 144 G HA2 0.420 1.247 3.960 -5.222 0.000 0.291 144 G HA3 0.420 1.247 3.960 -5.222 0.000 0.291 144 G C -1.139 173.795 174.900 0.056 0.000 1.261 144 G CA 0.289 45.434 45.100 0.075 0.000 0.871 144 G HN 0.910 nan 8.290 nan 0.000 0.491 145 D N -0.272 120.148 120.400 0.032 0.000 2.462 145 D HA 0.200 1.707 4.640 -5.222 0.000 0.221 145 D C 0.439 176.747 176.300 0.013 0.000 1.173 145 D CA -0.123 53.887 54.000 0.017 0.000 0.831 145 D CB 0.259 41.066 40.800 0.011 0.000 1.001 145 D HN 0.383 nan 8.370 nan 0.000 0.499 146 K N 1.550 121.960 120.400 0.016 0.000 2.202 146 K HA 0.294 1.481 4.320 -5.222 0.000 0.264 146 K C -2.342 174.263 176.600 0.009 0.000 1.010 146 K CA -1.653 54.638 56.287 0.007 0.000 0.940 146 K CB 0.503 33.000 32.500 -0.004 0.000 0.983 146 K HN 0.066 nan 8.250 nan 0.000 0.475 147 P HA -0.007 nan 4.420 nan 0.000 0.271 147 P C 0.397 177.700 177.300 0.005 0.000 1.220 147 P CA 0.370 63.470 63.100 -0.001 0.000 0.768 147 P CB 0.716 32.413 31.700 -0.004 0.000 0.848 148 G N 1.706 110.511 108.800 0.009 0.000 2.176 148 G HA2 -0.207 0.620 3.960 -5.222 0.000 0.253 148 G HA3 -0.207 0.620 3.960 -5.222 0.000 0.253 148 G C -0.017 174.917 174.900 0.056 0.000 0.979 148 G CA -0.212 44.902 45.100 0.022 0.000 0.641 148 G HN 0.612 nan 8.290 nan 0.000 0.530 149 Q N -0.313 119.522 119.800 0.059 0.000 2.297 149 Q HA 0.554 1.761 4.340 -5.222 0.000 0.268 149 Q C -0.184 175.862 176.000 0.078 0.000 1.045 149 Q CA -0.716 55.163 55.803 0.125 0.000 0.861 149 Q CB 1.293 30.102 28.738 0.119 0.000 1.344 149 Q HN 0.448 nan 8.270 nan 0.000 0.452 150 N N -0.214 118.561 118.700 0.124 0.000 2.443 150 N HA 0.347 1.954 4.740 -5.222 0.000 0.293 150 N C -0.605 174.939 175.510 0.056 0.000 1.159 150 N CA -0.527 52.462 53.050 -0.102 0.000 0.904 150 N CB 1.411 39.517 38.487 -0.635 0.000 1.214 150 N HN 0.545 nan 8.380 nan 0.000 0.513 151 T N -2.007 112.524 114.554 -0.037 0.000 2.828 151 T HA 0.087 1.304 4.350 -5.222 0.000 0.290 151 T C 1.181 175.936 174.700 0.092 0.000 1.019 151 T CA -0.346 61.771 62.100 0.028 0.000 1.031 151 T CB 1.255 70.102 68.868 -0.036 0.000 1.001 151 T HN 0.540 nan 8.240 nan 0.000 0.531 152 K N 0.604 121.046 120.400 0.069 0.000 2.044 152 K HA -0.154 1.033 4.320 -5.222 0.000 0.210 152 K C 2.443 178.986 176.600 -0.096 0.000 1.049 152 K CA 1.845 58.136 56.287 0.006 0.000 0.927 152 K CB -0.610 31.834 32.500 -0.093 0.000 0.713 152 K HN 0.605 nan 8.250 nan 0.000 0.443 153 S N 0.956 116.579 115.700 -0.128 0.000 2.370 153 S HA -0.194 1.143 4.470 -5.222 0.000 0.226 153 S C 1.883 176.388 174.600 -0.158 0.000 1.033 153 S CA 1.522 59.624 58.200 -0.163 0.000 1.011 153 S CB -0.275 62.839 63.200 -0.143 0.000 0.852 153 S HN 0.430 nan 8.310 nan 0.000 0.457 154 Q N -0.384 119.314 119.800 -0.170 0.000 2.079 154 Q HA -0.102 1.105 4.340 -5.222 0.000 0.200 154 Q C 1.938 177.763 176.000 -0.292 0.000 0.974 154 Q CA 1.322 56.971 55.803 -0.257 0.000 0.840 154 Q CB -0.278 28.253 28.738 -0.346 0.000 0.898 154 Q HN 0.638 nan 8.270 nan 0.000 0.430 155 W N 1.080 122.286 121.300 -0.157 0.000 2.363 155 W HA -0.131 1.398 4.660 -5.218 0.000 0.296 155 W C 1.928 178.297 176.519 -0.250 0.000 1.212 155 W CA 0.598 57.835 57.345 -0.180 0.000 1.260 155 W CB -0.144 29.225 29.460 -0.152 0.000 1.131 155 W HN 0.092 nan 8.180 nan 0.000 0.530 156 L N -0.349 120.831 121.223 -0.073 0.000 2.017 156 L HA -0.248 0.959 4.340 -5.222 0.000 0.208 156 L C 2.551 179.324 176.870 -0.162 0.000 1.073 156 L CA 1.459 56.192 54.840 -0.178 0.000 0.745 156 L CB -1.164 40.737 42.059 -0.265 0.000 0.894 156 L HN 0.013 nan 8.230 nan 0.000 0.432 157 Q N 0.620 120.328 119.800 -0.153 0.000 2.030 157 Q HA -0.284 0.923 4.340 -5.222 0.000 0.204 157 Q C 1.922 177.839 176.000 -0.139 0.000 0.986 157 Q CA 2.257 57.975 55.803 -0.141 0.000 0.843 157 Q CB -0.416 28.235 28.738 -0.144 0.000 0.904 157 Q HN 0.416 nan 8.270 nan 0.000 0.420 158 D N -0.979 119.328 120.400 -0.155 0.000 2.123 158 D HA -0.173 1.334 4.640 -5.222 0.000 0.196 158 D C 0.871 177.106 176.300 -0.108 0.000 0.992 158 D CA 1.094 55.010 54.000 -0.139 0.000 0.833 158 D CB 0.211 40.891 40.800 -0.200 0.000 0.954 158 D HN 0.135 nan 8.370 nan 0.000 0.455 159 K N 0.840 121.140 120.400 -0.167 0.000 2.458 159 K HA -0.024 1.163 4.320 -5.222 0.000 0.194 159 K C 0.503 176.954 176.600 -0.249 0.000 1.024 159 K CA -0.171 55.917 56.287 -0.332 0.000 1.108 159 K CB -0.470 31.498 32.500 -0.886 0.000 0.846 159 K HN 0.109 nan 8.250 nan 0.000 0.518 160 N N 1.216 119.822 118.700 -0.157 0.000 2.716 160 N HA -0.210 1.397 4.740 -5.222 0.000 0.250 160 N C -0.868 174.579 175.510 -0.106 0.000 1.033 160 N CA 0.281 53.266 53.050 -0.108 0.000 0.727 160 N CB -1.494 36.957 38.487 -0.059 0.000 0.950 160 N HN 0.275 nan 8.380 nan 0.000 0.541 161 I N 0.591 121.071 120.570 -0.150 0.000 2.517 161 I HA 0.004 1.040 4.170 -5.222 0.000 0.285 161 I C 1.695 177.754 176.117 -0.097 0.000 1.106 161 I CA -0.229 61.001 61.300 -0.116 0.000 1.402 161 I CB 0.718 38.636 38.000 -0.137 0.000 1.399 161 I HN 0.116 nan 8.210 nan 0.000 0.535 162 R N 5.989 126.439 120.500 -0.083 0.000 2.223 162 R HA 0.362 1.569 4.340 -5.222 0.000 0.198 162 R C -0.005 176.220 176.300 -0.125 0.000 0.984 162 R CA 0.585 56.634 56.100 -0.085 0.000 1.018 162 R CB 0.220 30.488 30.300 -0.054 0.000 0.945 162 R HN 0.505 nan 8.270 nan 0.000 0.479 163 I N 0.239 120.698 120.570 -0.185 0.000 2.569 163 I HA 0.274 1.310 4.170 -5.222 0.000 0.290 163 I C -1.301 174.597 176.117 -0.366 0.000 1.088 163 I CA -0.929 60.166 61.300 -0.343 0.000 1.047 163 I CB 2.420 40.133 38.000 -0.477 0.000 1.237 163 I HN -0.242 nan 8.210 nan 0.000 0.421 164 F N 6.597 126.210 119.950 -0.561 0.000 2.507 164 F HA 0.544 1.938 4.527 -5.222 0.000 0.328 164 F C -1.187 174.292 175.800 -0.534 0.000 1.136 164 F CA -0.735 56.978 58.000 -0.479 0.000 0.930 164 F CB 1.000 39.846 39.000 -0.256 0.000 1.166 164 F HN 0.200 nan 8.300 nan 0.000 0.436 165 Y N 3.561 123.307 120.300 -0.925 0.000 2.320 165 Y HA 0.694 2.111 4.550 -5.222 0.000 0.334 165 Y C 0.659 176.159 175.900 -0.667 0.000 1.055 165 Y CA -0.628 57.078 58.100 -0.656 0.000 1.143 165 Y CB 1.664 39.734 38.460 -0.649 0.000 1.193 165 Y HN 0.744 nan 8.280 nan 0.000 0.477 166 G N 1.225 109.948 108.800 -0.128 0.000 2.601 166 G HA2 0.220 1.047 3.960 -5.222 0.000 0.291 166 G HA3 0.220 1.047 3.960 -5.222 0.000 0.291 166 G C -0.685 174.258 174.900 0.071 0.000 1.456 166 G CA -0.729 44.353 45.100 -0.030 0.000 0.804 166 G HN 0.521 nan 8.290 nan 0.000 0.499 167 D N -0.911 119.549 120.400 0.100 0.000 2.327 167 D HA 0.080 1.587 4.640 -5.222 0.000 0.205 167 D C 0.834 177.188 176.300 0.090 0.000 0.989 167 D CA 0.328 54.387 54.000 0.098 0.000 0.873 167 D CB 0.377 41.241 40.800 0.106 0.000 0.955 167 D HN 0.178 nan 8.370 nan 0.000 0.515 168 S N 0.750 116.517 115.700 0.112 0.000 2.617 168 S HA 0.131 1.468 4.470 -5.222 0.000 0.283 168 S C 0.399 175.089 174.600 0.150 0.000 1.189 168 S CA -0.649 57.613 58.200 0.104 0.000 1.036 168 S CB 2.035 65.311 63.200 0.127 0.000 1.014 168 S HN -0.054 nan 8.310 nan 0.000 0.522 169 D N 2.369 122.874 120.400 0.175 0.000 2.116 169 D HA -0.182 1.324 4.640 -5.222 0.000 0.193 169 D C 1.729 178.128 176.300 0.164 0.000 0.998 169 D CA 1.837 56.030 54.000 0.321 0.000 0.836 169 D CB -0.508 40.514 40.800 0.370 0.000 0.951 169 D HN 0.761 nan 8.370 nan 0.000 0.449 170 N N 0.522 119.292 118.700 0.116 0.000 2.289 170 N HA -0.155 1.452 4.740 -5.222 0.000 0.184 170 N C 1.024 176.571 175.510 0.063 0.000 1.016 170 N CA 1.276 54.358 53.050 0.055 0.000 0.872 170 N CB -0.171 38.359 38.487 0.073 0.000 0.973 170 N HN 0.084 nan 8.380 nan 0.000 0.433 171 D N 0.581 121.073 120.400 0.154 0.000 2.117 171 D HA -0.096 1.411 4.640 -5.222 0.000 0.197 171 D C 1.823 178.244 176.300 0.202 0.000 0.987 171 D CA 0.909 55.083 54.000 0.290 0.000 0.829 171 D CB -0.047 40.950 40.800 0.328 0.000 0.961 171 D HN 0.303 nan 8.370 nan 0.000 0.460 172 I N 1.323 121.942 120.570 0.081 0.000 2.277 172 I HA -0.158 0.879 4.170 -5.222 0.000 0.243 172 I C 2.718 178.717 176.117 -0.197 0.000 1.094 172 I CA 1.197 62.486 61.300 -0.018 0.000 1.393 172 I CB -1.698 36.326 38.000 0.039 0.000 1.078 172 I HN 0.074 nan 8.210 nan 0.000 0.417 173 T N -0.158 114.190 114.554 -0.343 0.000 2.821 173 T HA -0.036 1.181 4.350 -5.222 0.000 0.267 173 T C 2.090 176.655 174.700 -0.225 0.000 1.046 173 T CA 1.170 63.031 62.100 -0.398 0.000 1.139 173 T CB -0.537 68.066 68.868 -0.442 0.000 0.871 173 T HN 0.240 nan 8.240 nan 0.000 0.454 174 A N 2.184 124.904 122.820 -0.167 0.000 1.883 174 A HA 0.223 1.410 4.320 -5.222 0.000 0.217 174 A C 2.888 180.349 177.584 -0.205 0.000 1.186 174 A CA 2.235 54.160 52.037 -0.185 0.000 0.624 174 A CB -1.553 17.313 19.000 -0.223 0.000 0.822 174 A HN 0.813 nan 8.150 nan 0.000 0.444 175 A N -0.429 122.288 122.820 -0.172 0.000 1.865 175 A HA -0.227 0.960 4.320 -5.222 0.000 0.217 175 A C 2.202 179.704 177.584 -0.136 0.000 1.191 175 A CA 2.218 54.172 52.037 -0.139 0.000 0.623 175 A CB -0.525 18.444 19.000 -0.052 0.000 0.826 175 A HN 0.473 nan 8.150 nan 0.000 0.444 176 R N -0.101 120.310 120.500 -0.148 0.000 2.103 176 R HA -0.160 1.047 4.340 -5.222 0.000 0.242 176 R C 1.635 177.859 176.300 -0.127 0.000 1.142 176 R CA 1.850 57.865 56.100 -0.141 0.000 0.960 176 R CB -0.492 29.694 30.300 -0.191 0.000 0.858 176 R HN 0.549 nan 8.270 nan 0.000 0.439 177 D N -0.845 119.471 120.400 -0.140 0.000 2.158 177 D HA -0.149 1.358 4.640 -5.222 0.000 0.197 177 D C 1.414 177.648 176.300 -0.109 0.000 0.995 177 D CA 1.849 55.776 54.000 -0.121 0.000 0.846 177 D CB 0.007 40.730 40.800 -0.128 0.000 0.941 177 D HN 0.324 nan 8.370 nan 0.000 0.456 178 V N -4.083 115.760 119.914 -0.118 0.000 3.319 178 V HA 0.556 1.543 4.120 -5.222 0.000 0.317 178 V C 1.221 177.257 176.094 -0.096 0.000 1.411 178 V CA 0.460 62.694 62.300 -0.110 0.000 1.112 178 V CB 0.199 31.944 31.823 -0.130 0.000 1.031 178 V HN 0.197 nan 8.190 nan 0.000 0.448 179 G N 0.211 108.957 108.800 -0.090 0.000 2.153 179 G HA2 -0.097 0.730 3.960 -5.222 0.000 0.252 179 G HA3 -0.097 0.730 3.960 -5.222 0.000 0.252 179 G C 0.386 175.239 174.900 -0.077 0.000 0.994 179 G CA 0.449 45.504 45.100 -0.075 0.000 0.698 179 G HN 1.694 nan 8.290 nan 0.000 0.521 180 A N -0.518 122.246 122.820 -0.093 0.000 2.271 180 A HA 0.818 2.005 4.320 -5.222 0.000 0.288 180 A C 0.712 178.240 177.584 -0.094 0.000 1.094 180 A CA 0.242 52.222 52.037 -0.095 0.000 0.828 180 A CB 0.433 19.368 19.000 -0.108 0.000 1.091 180 A HN 1.114 nan 8.150 nan 0.000 0.493 181 R N 1.262 121.697 120.500 -0.109 0.000 2.291 181 R HA 0.384 1.591 4.340 -5.222 0.000 0.333 181 R C 0.361 176.568 176.300 -0.156 0.000 1.082 181 R CA 0.553 56.582 56.100 -0.118 0.000 0.948 181 R CB -0.153 30.076 30.300 -0.118 0.000 1.009 181 R HN 0.777 nan 8.270 nan 0.000 0.460 182 G N 5.403 114.138 108.800 -0.108 0.000 2.355 182 G HA2 0.385 1.212 3.960 -5.222 0.000 0.276 182 G HA3 0.385 1.212 3.960 -5.222 0.000 0.276 182 G C -0.347 174.482 174.900 -0.118 0.000 1.198 182 G CA -0.592 44.454 45.100 -0.089 0.000 0.876 182 G HN 0.631 nan 8.290 nan 0.000 0.478 183 I N 1.932 122.394 120.570 -0.180 0.000 2.436 183 I HA 0.335 1.371 4.170 -5.222 0.000 0.289 183 I C 0.055 176.190 176.117 0.031 0.000 1.010 183 I CA -1.037 60.211 61.300 -0.088 0.000 1.098 183 I CB 2.265 40.204 38.000 -0.102 0.000 1.266 183 I HN 0.405 nan 8.210 nan 0.000 0.434 184 R N 6.130 126.656 120.500 0.043 0.000 2.357 184 R HA 0.619 1.826 4.340 -5.222 0.000 0.296 184 R C -1.193 175.165 176.300 0.096 0.000 1.052 184 R CA -0.017 56.121 56.100 0.064 0.000 0.988 184 R CB 0.814 31.133 30.300 0.031 0.000 1.025 184 R HN 0.571 nan 8.270 nan 0.000 0.469 185 I N 5.180 125.811 120.570 0.102 0.000 2.441 185 I HA 0.253 1.290 4.170 -5.222 0.000 0.295 185 I C -0.304 175.876 176.117 0.105 0.000 0.994 185 I CA -1.002 60.361 61.300 0.105 0.000 1.144 185 I CB 1.731 39.791 38.000 0.101 0.000 1.314 185 I HN 0.457 nan 8.210 nan 0.000 0.445 186 L N 5.878 127.171 121.223 0.116 0.000 2.410 186 L HA 0.273 1.480 4.340 -5.222 0.000 0.273 186 L C 0.645 177.584 176.870 0.115 0.000 1.144 186 L CA -0.105 54.808 54.840 0.121 0.000 0.863 186 L CB 0.161 42.309 42.059 0.147 0.000 1.140 186 L HN 0.562 nan 8.230 nan 0.000 0.463 187 R N 3.145 123.711 120.500 0.111 0.000 2.442 187 R HA 0.402 1.609 4.340 -5.222 0.000 0.291 187 R C -0.040 176.351 176.300 0.152 0.000 1.069 187 R CA -0.396 55.785 56.100 0.134 0.000 1.022 187 R CB 0.823 31.179 30.300 0.093 0.000 0.976 187 R HN 0.743 nan 8.270 nan 0.000 0.443 188 A N 2.881 125.829 122.820 0.213 0.000 2.483 188 A HA 0.058 1.245 4.320 -5.222 0.000 0.238 188 A C 1.121 178.810 177.584 0.175 0.000 1.070 188 A CA 0.288 52.437 52.037 0.186 0.000 0.770 188 A CB 0.370 19.467 19.000 0.162 0.000 1.008 188 A HN 0.999 nan 8.150 nan 0.000 0.497 189 S N 0.946 116.714 115.700 0.114 0.000 2.515 189 S HA -0.127 1.210 4.470 -5.222 0.000 0.231 189 S C 0.923 175.586 174.600 0.104 0.000 0.987 189 S CA 0.861 59.118 58.200 0.094 0.000 0.936 189 S CB -0.416 62.820 63.200 0.061 0.000 0.766 189 S HN 0.898 nan 8.310 nan 0.000 0.528 190 N N 1.412 120.189 118.700 0.129 0.000 2.322 190 N HA 0.147 1.753 4.740 -5.222 0.000 0.194 190 N C 0.195 175.918 175.510 0.354 0.000 1.126 190 N CA 0.040 53.182 53.050 0.154 0.000 0.845 190 N CB -0.335 38.187 38.487 0.059 0.000 0.976 190 N HN 0.274 nan 8.380 nan 0.000 0.475 191 S N 0.150 116.106 115.700 0.428 0.000 2.573 191 S HA 0.072 1.409 4.470 -5.222 0.000 0.277 191 S C 1.224 175.926 174.600 0.170 0.000 1.346 191 S CA 0.219 58.614 58.200 0.326 0.000 1.034 191 S CB 0.358 63.712 63.200 0.257 0.000 0.879 191 S HN 0.524 nan 8.310 nan 0.000 0.528 192 T N 1.604 116.226 114.554 0.114 0.000 3.107 192 T HA 0.123 1.340 4.350 -5.222 0.000 0.249 192 T C 0.186 175.023 174.700 0.228 0.000 1.096 192 T CA -0.031 62.156 62.100 0.146 0.000 1.012 192 T CB -0.232 68.746 68.868 0.184 0.000 0.977 192 T HN 0.563 nan 8.240 nan 0.000 0.527 193 Y N 3.003 123.328 120.300 0.042 0.000 2.477 193 Y HA 0.543 1.961 4.550 -5.220 0.000 0.349 193 Y C -0.298 175.633 175.900 0.051 0.000 0.977 193 Y CA -1.947 56.173 58.100 0.033 0.000 1.214 193 Y CB 0.028 38.473 38.460 -0.026 0.000 1.124 193 Y HN -0.053 nan 8.280 nan 0.000 0.521 194 K N 6.324 126.853 120.400 0.216 0.000 2.435 194 K HA 0.493 1.680 4.320 -5.222 0.000 0.251 194 K C -2.471 174.158 176.600 0.047 0.000 0.954 194 K CA -1.717 54.610 56.287 0.067 0.000 0.820 194 K CB 1.494 34.053 32.500 0.098 0.000 1.292 194 K HN 0.522 nan 8.250 nan 0.000 0.436 195 P HA 0.256 nan 4.420 nan 0.000 0.274 195 P C -0.142 177.109 177.300 -0.082 0.000 1.237 195 P CA -0.516 62.571 63.100 -0.021 0.000 0.793 195 P CB 0.561 32.256 31.700 -0.008 0.000 0.977 196 L N 2.336 123.534 121.223 -0.043 0.000 2.525 196 L HA 0.082 1.288 4.340 -5.222 0.000 0.278 196 L C -1.661 175.173 176.870 -0.060 0.000 1.218 196 L CA -1.368 53.444 54.840 -0.046 0.000 0.878 196 L CB -0.723 41.339 42.059 0.005 0.000 1.127 196 L HN 0.318 nan 8.230 nan 0.000 0.492 197 P HA 0.038 nan 4.420 nan 0.000 0.272 197 P C -0.902 176.376 177.300 -0.038 0.000 1.230 197 P CA -0.418 62.649 63.100 -0.055 0.000 0.788 197 P CB 0.409 32.088 31.700 -0.035 0.000 0.949 198 Q N 0.899 120.663 119.800 -0.060 0.000 2.553 198 Q HA 0.356 1.563 4.340 -5.222 0.000 0.221 198 Q C -0.165 175.779 176.000 -0.094 0.000 1.219 198 Q CA -0.237 55.520 55.803 -0.077 0.000 0.955 198 Q CB 0.205 28.875 28.738 -0.113 0.000 1.399 198 Q HN 0.460 nan 8.270 nan 0.000 0.551 199 A N 0.768 123.553 122.820 -0.058 0.000 2.548 199 A HA 0.395 1.582 4.320 -5.222 0.000 0.247 199 A C 1.306 178.794 177.584 -0.159 0.000 1.067 199 A CA 0.942 52.935 52.037 -0.074 0.000 0.757 199 A CB -0.126 18.850 19.000 -0.039 0.000 0.996 199 A HN 0.932 nan 8.150 nan 0.000 0.504 200 G N 0.891 109.599 108.800 -0.153 0.000 2.175 200 G HA2 0.016 0.843 3.960 -5.222 0.000 0.244 200 G HA3 0.016 0.843 3.960 -5.222 0.000 0.244 200 G C 1.141 175.924 174.900 -0.194 0.000 0.982 200 G CA 0.912 45.903 45.100 -0.182 0.000 0.641 200 G HN 2.039 nan 8.290 nan 0.000 0.527 201 A N -0.543 122.104 122.820 -0.288 0.000 2.084 201 A HA 0.312 1.499 4.320 -5.222 0.000 0.221 201 A C 1.568 178.737 177.584 -0.691 0.000 1.161 201 A CA 1.998 53.724 52.037 -0.519 0.000 0.653 201 A CB -0.424 18.140 19.000 -0.726 0.000 0.802 201 A HN 0.864 nan 8.150 nan 0.000 0.457 202 F N -1.413 118.513 119.950 -0.040 0.000 2.654 202 F HA 0.421 1.815 4.527 -5.223 0.000 0.303 202 F C 1.645 177.427 175.800 -0.031 0.000 1.099 202 F CA 0.013 57.994 58.000 -0.031 0.000 1.270 202 F CB 0.035 39.020 39.000 -0.025 0.000 1.024 202 F HN 0.271 nan 8.300 nan 0.000 0.548 203 G N 0.635 109.462 108.800 0.045 0.000 2.155 203 G HA2 -0.281 0.545 3.960 -5.222 0.000 0.257 203 G HA3 -0.281 0.545 3.960 -5.222 0.000 0.257 203 G C 0.329 175.269 174.900 0.066 0.000 0.983 203 G CA 0.418 45.541 45.100 0.038 0.000 0.676 203 G HN 0.428 nan 8.290 nan 0.000 0.528 204 E N 1.011 121.252 120.200 0.069 0.000 2.371 204 E HA 0.363 1.580 4.350 -5.222 0.000 0.257 204 E C 0.112 176.688 176.600 -0.040 0.000 1.134 204 E CA -0.486 55.936 56.400 0.038 0.000 0.919 204 E CB 0.844 30.583 29.700 0.065 0.000 1.025 204 E HN 0.488 nan 8.360 nan 0.000 0.438 205 E N 0.208 120.336 120.200 -0.121 0.000 2.413 205 E HA 0.208 1.425 4.350 -5.222 0.000 0.263 205 E C -0.658 175.855 176.600 -0.145 0.000 1.015 205 E CA -0.111 56.135 56.400 -0.256 0.000 0.916 205 E CB 1.120 30.634 29.700 -0.310 0.000 0.947 205 E HN 0.264 nan 8.360 nan 0.000 0.440 206 V N 4.325 124.142 119.914 -0.162 0.000 2.588 206 V HA 0.292 1.279 4.120 -5.222 0.000 0.304 206 V C -0.038 176.145 176.094 0.148 0.000 1.042 206 V CA -0.764 61.489 62.300 -0.078 0.000 0.877 206 V CB 1.500 33.103 31.823 -0.367 0.000 0.996 206 V HN 0.549 nan 8.190 nan 0.000 0.425 207 I N 4.764 125.449 120.570 0.192 0.000 2.471 207 I HA 0.181 1.218 4.170 -5.222 0.000 0.286 207 I C 0.524 176.826 176.117 0.309 0.000 1.079 207 I CA -0.379 61.050 61.300 0.214 0.000 1.398 207 I CB 1.363 39.432 38.000 0.115 0.000 1.403 207 I HN 0.602 nan 8.210 nan 0.000 0.530 208 V N 4.733 124.803 119.914 0.261 0.000 2.788 208 V HA 0.039 1.026 4.120 -5.222 0.000 0.307 208 V C 0.873 176.909 176.094 -0.095 0.000 1.069 208 V CA -0.623 61.669 62.300 -0.013 0.000 1.173 208 V CB 0.239 31.973 31.823 -0.148 0.000 0.925 208 V HN 1.027 nan 8.190 nan 0.000 0.492 209 N N 1.680 120.267 118.700 -0.189 0.000 2.714 209 N HA -0.193 1.414 4.740 -5.222 0.000 0.250 209 N C 0.904 176.176 175.510 -0.396 0.000 1.117 209 N CA 1.380 54.282 53.050 -0.247 0.000 0.719 209 N CB -1.806 36.553 38.487 -0.214 0.000 1.081 209 N HN 1.272 nan 8.380 nan 0.000 0.557 210 S N -0.628 114.968 115.700 -0.173 0.000 2.634 210 S HA 0.009 1.345 4.470 -5.222 0.000 0.221 210 S C 1.376 175.909 174.600 -0.111 0.000 0.952 210 S CA -0.005 58.099 58.200 -0.158 0.000 0.930 210 S CB 0.289 63.482 63.200 -0.011 0.000 0.780 210 S HN 0.436 nan 8.310 nan 0.000 0.498 211 E N 1.247 121.379 120.200 -0.113 0.000 2.482 211 E HA -0.048 1.168 4.350 -5.222 0.000 0.196 211 E C 0.200 176.852 176.600 0.087 0.000 1.047 211 E CA 0.193 56.609 56.400 0.027 0.000 0.869 211 E CB -0.498 29.258 29.700 0.094 0.000 0.836 211 E HN 0.843 nan 8.360 nan 0.000 0.520 212 Y N 0.000 120.321 120.300 0.035 0.000 2.660 212 Y HA 0.000 1.415 4.550 -5.225 0.000 0.201 212 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 212 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758