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 3i6a_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.053 52.037 0.026 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 E N 1.154 121.375 120.200 0.035 0.000 2.342 3 E HA 0.439 4.791 4.350 0.004 0.000 0.257 3 E C -0.104 176.528 176.600 0.053 0.000 1.150 3 E CA -0.202 56.220 56.400 0.037 0.000 0.926 3 E CB 0.459 30.177 29.700 0.032 0.000 1.074 3 E HN 0.487 nan 8.360 nan 0.000 0.449 4 K N 2.049 122.479 120.400 0.050 0.000 2.448 4 K HA 0.112 4.434 4.320 0.004 0.000 0.278 4 K C -2.221 174.429 176.600 0.084 0.000 1.009 4 K CA -1.286 55.044 56.287 0.071 0.000 0.995 4 K CB -0.067 32.466 32.500 0.055 0.000 0.917 4 K HN 0.278 nan 8.250 nan 0.000 0.481 5 P HA -0.079 nan 4.420 nan 0.000 0.264 5 P C -0.959 176.392 177.300 0.086 0.000 1.183 5 P CA 0.371 63.531 63.100 0.101 0.000 0.763 5 P CB 0.420 32.189 31.700 0.115 0.000 0.807 6 K N 3.547 123.968 120.400 0.034 0.000 2.307 6 K HA 0.365 4.687 4.320 0.004 0.000 0.263 6 K C -1.223 175.316 176.600 -0.101 0.000 0.973 6 K CA -0.762 55.501 56.287 -0.040 0.000 0.846 6 K CB 0.472 32.928 32.500 -0.074 0.000 1.100 6 K HN 0.208 nan 8.250 nan 0.000 0.438 7 L N 5.481 126.619 121.223 -0.141 0.000 2.260 7 L HA 0.245 4.587 4.340 0.004 0.000 0.289 7 L C -0.120 176.636 176.870 -0.191 0.000 1.057 7 L CA -0.108 54.663 54.840 -0.114 0.000 0.811 7 L CB 0.818 42.814 42.059 -0.104 0.000 1.184 7 L HN 0.537 nan 8.230 nan 0.000 0.429 8 H N 4.656 123.752 119.070 0.044 0.000 2.640 8 H HA 0.413 4.971 4.556 0.004 0.000 0.297 8 H C -1.101 174.315 175.328 0.147 0.000 1.073 8 H CA -0.200 55.888 56.048 0.067 0.000 1.305 8 H CB 1.217 31.016 29.762 0.062 0.000 1.404 8 H HN 0.498 nan 8.280 nan 0.000 0.459 9 Y N 1.787 122.107 120.300 0.033 0.000 2.818 9 Y HA 0.176 4.728 4.550 0.004 0.000 0.341 9 Y C -1.201 174.695 175.900 -0.008 0.000 1.283 9 Y CA -1.573 56.466 58.100 -0.102 0.000 1.075 9 Y CB 0.865 39.351 38.460 0.044 0.000 1.370 9 Y HN 0.348 nan 8.280 nan 0.000 0.448 10 F N 1.506 121.326 119.950 -0.216 0.000 2.490 10 F HA 0.161 4.690 4.527 0.004 0.000 0.336 10 F C 1.077 177.063 175.800 0.310 0.000 1.178 10 F CA -0.226 57.791 58.000 0.029 0.000 1.301 10 F CB 0.259 39.216 39.000 -0.072 0.000 1.175 10 F HN 0.372 nan 8.300 nan 0.000 0.593 11 N N 1.402 120.275 118.700 0.289 0.000 2.819 11 N HA 0.339 5.081 4.740 0.004 0.000 0.284 11 N C -0.357 175.161 175.510 0.013 0.000 1.196 11 N CA 0.184 53.107 53.050 -0.212 0.000 1.114 11 N CB -0.407 37.609 38.487 -0.785 0.000 1.437 11 N HN 0.850 nan 8.380 nan 0.000 0.518 12 G N 1.262 110.149 108.800 0.145 0.000 2.441 12 G HA2 0.178 4.140 3.960 0.004 0.000 0.294 12 G HA3 0.178 4.140 3.960 0.004 0.000 0.294 12 G C 0.366 175.377 174.900 0.186 0.000 1.393 12 G CA -0.631 44.364 45.100 -0.174 0.000 0.796 12 G HN 0.308 nan 8.290 nan 0.000 0.494 13 R N -0.259 120.279 120.500 0.064 0.000 2.070 13 R HA 0.181 4.523 4.340 0.004 0.000 0.227 13 R C 2.364 178.833 176.300 0.282 0.000 1.147 13 R CA 1.489 57.687 56.100 0.163 0.000 0.924 13 R CB -0.943 29.377 30.300 0.033 0.000 0.827 13 R HN 1.199 nan 8.270 nan 0.000 0.431 14 G N 1.026 110.043 108.800 0.361 0.000 2.672 14 G HA2 -0.404 3.558 3.960 0.004 0.000 0.356 14 G HA3 -0.404 3.558 3.960 0.004 0.000 0.356 14 G C 0.670 175.664 174.900 0.156 0.000 1.312 14 G CA 1.119 46.479 45.100 0.433 0.000 0.980 14 G HN 0.423 nan 8.290 nan 0.000 0.540 15 R N -0.650 119.857 120.500 0.012 0.000 2.334 15 R HA 0.285 4.627 4.340 0.004 0.000 0.216 15 R C 2.251 178.337 176.300 -0.357 0.000 0.905 15 R CA 0.726 56.741 56.100 -0.141 0.000 1.064 15 R CB 0.073 30.362 30.300 -0.019 0.000 1.046 15 R HN 0.419 nan 8.270 nan 0.000 0.508 16 M N 0.261 119.476 119.600 -0.642 0.000 2.465 16 M HA 0.065 4.547 4.480 0.004 0.000 0.249 16 M C 1.589 177.824 176.300 -0.108 0.000 1.130 16 M CA 1.221 56.259 55.300 -0.437 0.000 1.067 16 M CB 0.492 32.735 32.600 -0.596 0.000 1.394 16 M HN -0.182 nan 8.290 nan 0.000 0.483 17 E N -0.291 119.918 120.200 0.014 0.000 2.150 17 E HA -0.111 4.241 4.350 0.004 0.000 0.193 17 E C 1.791 178.561 176.600 0.283 0.000 0.985 17 E CA 1.647 58.184 56.400 0.227 0.000 0.814 17 E CB -0.101 29.781 29.700 0.304 0.000 0.752 17 E HN 0.622 nan 8.360 nan 0.000 0.466 18 S N -1.427 114.355 115.700 0.137 0.000 2.423 18 S HA -0.111 4.362 4.470 0.004 0.000 0.231 18 S C 2.010 176.686 174.600 0.126 0.000 1.014 18 S CA 1.324 59.595 58.200 0.119 0.000 0.965 18 S CB -0.560 62.625 63.200 -0.025 0.000 0.785 18 S HN 0.199 nan 8.310 nan 0.000 0.495 19 T N 2.294 116.867 114.554 0.031 0.000 2.857 19 T HA 0.048 4.400 4.350 0.004 0.000 0.266 19 T C 1.958 176.579 174.700 -0.131 0.000 1.048 19 T CA 1.049 63.121 62.100 -0.045 0.000 1.139 19 T CB -0.184 68.618 68.868 -0.109 0.000 0.874 19 T HN 0.455 nan 8.240 nan 0.000 0.455 20 R N -0.199 120.250 120.500 -0.085 0.000 2.073 20 R HA -0.077 4.265 4.340 0.004 0.000 0.234 20 R C 2.277 178.428 176.300 -0.249 0.000 1.134 20 R CA 1.436 57.465 56.100 -0.119 0.000 0.952 20 R CB -0.363 30.087 30.300 0.250 0.000 0.850 20 R HN 0.398 nan 8.270 nan 0.000 0.433 21 W N 0.895 122.006 121.300 -0.314 0.000 2.335 21 W HA -0.189 4.474 4.660 0.004 0.000 0.311 21 W C 2.113 178.399 176.519 -0.388 0.000 1.213 21 W CA 0.907 57.955 57.345 -0.496 0.000 1.274 21 W CB -0.621 28.763 29.460 -0.128 0.000 1.148 21 W HN 0.071 nan 8.180 nan 0.000 0.498 22 L N -0.200 121.037 121.223 0.024 0.000 2.027 22 L HA -0.129 4.214 4.340 0.004 0.000 0.206 22 L C 2.200 178.995 176.870 -0.126 0.000 1.074 22 L CA 1.790 56.605 54.840 -0.041 0.000 0.745 22 L CB -1.078 40.992 42.059 0.020 0.000 0.898 22 L HN -0.036 nan 8.230 nan 0.000 0.433 23 L N -0.875 120.260 121.223 -0.147 0.000 2.042 23 L HA -0.218 4.124 4.340 0.004 0.000 0.210 23 L C 2.630 179.421 176.870 -0.132 0.000 1.076 23 L CA 1.261 56.014 54.840 -0.145 0.000 0.749 23 L CB -0.914 41.068 42.059 -0.129 0.000 0.893 23 L HN 0.377 nan 8.230 nan 0.000 0.432 24 A N -0.043 122.661 122.820 -0.193 0.000 1.873 24 A HA -0.136 4.186 4.320 0.004 0.000 0.215 24 A C 2.567 179.998 177.584 -0.254 0.000 1.186 24 A CA 1.555 53.427 52.037 -0.276 0.000 0.616 24 A CB -0.813 17.745 19.000 -0.736 0.000 0.823 24 A HN 0.378 nan 8.150 nan 0.000 0.442 25 A N -0.053 122.606 122.820 -0.269 0.000 1.927 25 A HA 0.022 4.344 4.320 0.004 0.000 0.220 25 A C 2.348 179.851 177.584 -0.135 0.000 1.185 25 A CA 2.363 54.314 52.037 -0.144 0.000 0.639 25 A CB -0.960 17.994 19.000 -0.077 0.000 0.820 25 A HN 1.218 nan 8.150 nan 0.000 0.451 26 A N -2.070 120.638 122.820 -0.186 0.000 2.235 26 A HA 0.398 4.720 4.320 0.004 0.000 0.208 26 A C 1.845 179.274 177.584 -0.259 0.000 1.172 26 A CA 1.228 53.118 52.037 -0.245 0.000 0.786 26 A CB -1.013 17.727 19.000 -0.434 0.000 0.804 26 A HN 2.038 nan 8.150 nan 0.000 0.479 27 G N -1.489 107.196 108.800 -0.191 0.000 2.147 27 G HA2 -0.184 3.778 3.960 0.004 0.000 0.244 27 G HA3 -0.184 3.778 3.960 0.004 0.000 0.244 27 G C 0.066 174.872 174.900 -0.157 0.000 1.005 27 G CA 0.194 45.208 45.100 -0.144 0.000 0.713 27 G HN 0.789 nan 8.290 nan 0.000 0.515 28 V N 0.946 120.743 119.914 -0.194 0.000 2.383 28 V HA 0.337 4.459 4.120 0.004 0.000 0.275 28 V C 0.717 176.815 176.094 0.006 0.000 1.036 28 V CA -0.616 61.598 62.300 -0.143 0.000 0.889 28 V CB 1.519 33.172 31.823 -0.283 0.000 0.985 28 V HN 0.405 nan 8.190 nan 0.000 0.459 29 E N 4.757 124.948 120.200 -0.015 0.000 2.316 29 E HA 0.446 4.798 4.350 0.004 0.000 0.275 29 E C -0.849 175.782 176.600 0.052 0.000 1.029 29 E CA 0.019 56.381 56.400 -0.064 0.000 0.871 29 E CB 0.915 30.573 29.700 -0.070 0.000 1.022 29 E HN 0.595 nan 8.360 nan 0.000 0.418 30 F N -0.361 119.569 119.950 -0.032 0.000 2.650 30 F HA 0.610 5.139 4.527 0.004 0.000 0.320 30 F C -0.419 175.357 175.800 -0.040 0.000 1.091 30 F CA -1.215 56.768 58.000 -0.030 0.000 0.962 30 F CB 1.162 40.146 39.000 -0.026 0.000 1.363 30 F HN 0.184 nan 8.300 nan 0.000 0.482 31 E N -0.027 120.294 120.200 0.202 0.000 2.263 31 E HA 0.464 4.816 4.350 0.004 0.000 0.264 31 E C -1.480 175.153 176.600 0.055 0.000 0.923 31 E CA -1.103 55.326 56.400 0.048 0.000 0.802 31 E CB 2.523 32.210 29.700 -0.022 0.000 1.228 31 E HN 0.628 nan 8.360 nan 0.000 0.417 32 E N 1.387 121.502 120.200 -0.141 0.000 2.222 32 E HA 0.287 4.639 4.350 0.004 0.000 0.267 32 E C -1.005 175.246 176.600 -0.582 0.000 0.884 32 E CA -0.744 55.423 56.400 -0.388 0.000 0.764 32 E CB 2.411 31.757 29.700 -0.591 0.000 1.169 32 E HN 0.123 nan 8.360 nan 0.000 0.413 33 K N 3.529 123.615 120.400 -0.523 0.000 2.404 33 K HA 0.262 4.584 4.320 0.004 0.000 0.257 33 K C -1.228 175.234 176.600 -0.229 0.000 1.026 33 K CA -0.529 55.542 56.287 -0.360 0.000 0.951 33 K CB 0.344 32.694 32.500 -0.249 0.000 1.203 33 K HN 0.260 nan 8.250 nan 0.000 0.446 34 F N 4.523 124.502 119.950 0.048 0.000 2.456 34 F HA 0.225 4.755 4.527 0.004 0.000 0.358 34 F C 0.740 176.578 175.800 0.063 0.000 1.095 34 F CA -0.563 57.482 58.000 0.075 0.000 1.216 34 F CB 0.379 39.438 39.000 0.098 0.000 1.125 34 F HN 0.303 nan 8.300 nan 0.000 0.549 35 I N 5.477 126.194 120.570 0.245 0.000 2.379 35 I HA 0.098 4.270 4.170 0.004 0.000 0.290 35 I C 1.008 177.240 176.117 0.192 0.000 1.063 35 I CA -0.094 61.287 61.300 0.134 0.000 1.351 35 I CB 0.697 38.674 38.000 -0.037 0.000 1.410 35 I HN 0.546 nan 8.210 nan 0.000 0.505 36 K N 4.039 124.519 120.400 0.133 0.000 2.360 36 K HA 0.197 4.519 4.320 0.004 0.000 0.196 36 K C 0.179 176.803 176.600 0.040 0.000 1.049 36 K CA 0.215 56.562 56.287 0.099 0.000 1.049 36 K CB 0.601 33.153 32.500 0.085 0.000 0.881 36 K HN 0.723 nan 8.250 nan 0.000 0.542 37 S N -1.888 113.825 115.700 0.022 0.000 2.596 37 S HA 0.559 5.031 4.470 0.004 0.000 0.270 37 S C 0.715 175.284 174.600 -0.052 0.000 1.155 37 S CA -0.333 57.853 58.200 -0.023 0.000 0.827 37 S CB 1.654 64.847 63.200 -0.012 0.000 1.130 37 S HN -0.048 nan 8.310 nan 0.000 0.467 38 A N 0.729 123.499 122.820 -0.082 0.000 1.978 38 A HA -0.046 4.276 4.320 0.004 0.000 0.220 38 A C 1.753 179.305 177.584 -0.054 0.000 1.170 38 A CA 2.052 54.031 52.037 -0.097 0.000 0.636 38 A CB -1.146 17.808 19.000 -0.077 0.000 0.810 38 A HN 0.874 nan 8.150 nan 0.000 0.448 39 E N 0.483 120.662 120.200 -0.035 0.000 2.110 39 E HA -0.142 4.210 4.350 0.004 0.000 0.193 39 E C 1.540 178.123 176.600 -0.029 0.000 0.988 39 E CA 1.314 57.698 56.400 -0.026 0.000 0.804 39 E CB -0.202 29.487 29.700 -0.018 0.000 0.745 39 E HN 0.561 nan 8.360 nan 0.000 0.458 40 D N -0.074 120.313 120.400 -0.022 0.000 2.117 40 D HA -0.137 4.505 4.640 0.004 0.000 0.197 40 D C 1.935 178.215 176.300 -0.033 0.000 0.987 40 D CA 0.659 54.650 54.000 -0.016 0.000 0.829 40 D CB -0.205 40.604 40.800 0.015 0.000 0.961 40 D HN 0.096 nan 8.370 nan 0.000 0.460 41 L N 1.332 122.531 121.223 -0.041 0.000 2.027 41 L HA -0.133 4.209 4.340 0.004 0.000 0.206 41 L C 1.439 178.288 176.870 -0.034 0.000 1.074 41 L CA 1.838 56.652 54.840 -0.043 0.000 0.745 41 L CB -0.521 41.500 42.059 -0.063 0.000 0.898 41 L HN -0.173 nan 8.230 nan 0.000 0.433 42 D N -0.486 119.896 120.400 -0.031 0.000 2.218 42 D HA -0.208 4.434 4.640 0.004 0.000 0.204 42 D C 2.101 178.371 176.300 -0.049 0.000 0.976 42 D CA 1.191 55.176 54.000 -0.024 0.000 0.853 42 D CB 0.046 40.837 40.800 -0.015 0.000 0.939 42 D HN 0.327 nan 8.370 nan 0.000 0.481 43 K N 0.854 121.212 120.400 -0.070 0.000 2.057 43 K HA -0.042 4.280 4.320 0.004 0.000 0.206 43 K C 2.122 178.610 176.600 -0.187 0.000 1.050 43 K CA 0.702 56.923 56.287 -0.111 0.000 0.935 43 K CB -0.409 32.028 32.500 -0.105 0.000 0.715 43 K HN 0.069 nan 8.250 nan 0.000 0.439 44 L N 0.492 121.602 121.223 -0.187 0.000 1.989 44 L HA -0.196 4.147 4.340 0.004 0.000 0.211 44 L C 2.666 179.448 176.870 -0.146 0.000 1.071 44 L CA 1.716 56.404 54.840 -0.253 0.000 0.749 44 L CB -0.430 41.541 42.059 -0.146 0.000 0.890 44 L HN 0.200 nan 8.230 nan 0.000 0.431 45 R N -0.195 120.265 120.500 -0.067 0.000 2.097 45 R HA -0.221 4.121 4.340 0.004 0.000 0.236 45 R C 2.114 178.393 176.300 -0.035 0.000 1.135 45 R CA 2.097 58.184 56.100 -0.023 0.000 0.934 45 R CB -0.538 29.764 30.300 0.003 0.000 0.846 45 R HN 0.280 nan 8.270 nan 0.000 0.431 46 N N 0.368 119.036 118.700 -0.053 0.000 2.381 46 N HA -0.115 4.627 4.740 0.004 0.000 0.182 46 N C 0.628 176.101 175.510 -0.062 0.000 1.025 46 N CA 1.059 54.081 53.050 -0.046 0.000 0.888 46 N CB -0.014 38.447 38.487 -0.043 0.000 0.965 46 N HN 0.133 nan 8.380 nan 0.000 0.438 47 D N -0.830 119.494 120.400 -0.126 0.000 2.363 47 D HA 0.113 4.756 4.640 0.004 0.000 0.226 47 D C 0.999 177.321 176.300 0.036 0.000 1.020 47 D CA 0.766 54.684 54.000 -0.136 0.000 0.892 47 D CB -0.329 40.205 40.800 -0.443 0.000 0.900 47 D HN 0.326 nan 8.370 nan 0.000 0.531 48 G N 0.454 109.282 108.800 0.046 0.000 2.147 48 G HA2 -0.346 3.617 3.960 0.004 0.000 0.244 48 G HA3 -0.346 3.617 3.960 0.004 0.000 0.244 48 G C 0.596 175.607 174.900 0.185 0.000 1.005 48 G CA 0.009 45.163 45.100 0.090 0.000 0.713 48 G HN 0.278 nan 8.290 nan 0.000 0.515 49 Y N -0.454 119.788 120.300 -0.097 0.000 2.544 49 Y HA 0.376 4.928 4.550 0.004 0.000 0.286 49 Y C 1.702 177.522 175.900 -0.134 0.000 1.141 49 Y CA 0.119 58.141 58.100 -0.130 0.000 1.299 49 Y CB 0.390 38.737 38.460 -0.187 0.000 1.030 49 Y HN 0.338 nan 8.280 nan 0.000 0.543 50 L N 0.052 121.299 121.223 0.040 0.000 2.388 50 L HA 0.236 4.578 4.340 0.004 0.000 0.267 50 L C 1.231 178.051 176.870 -0.084 0.000 0.995 50 L CA -0.241 54.592 54.840 -0.012 0.000 0.864 50 L CB 1.432 43.507 42.059 0.027 0.000 1.216 50 L HN 0.068 nan 8.230 nan 0.000 0.430 51 M N 2.409 121.882 119.600 -0.211 0.000 2.082 51 M HA -0.187 4.295 4.480 0.004 0.000 0.258 51 M C 0.423 176.394 176.300 -0.549 0.000 1.069 51 M CA 2.464 57.480 55.300 -0.473 0.000 1.102 51 M CB 0.126 32.265 32.600 -0.768 0.000 1.336 51 M HN 0.469 nan 8.290 nan 0.000 0.404 52 F N 0.449 120.408 119.950 0.016 0.000 2.708 52 F HA 0.302 4.831 4.527 0.004 0.000 0.300 52 F C 0.595 176.410 175.800 0.026 0.000 1.118 52 F CA -0.276 57.734 58.000 0.017 0.000 1.307 52 F CB -0.316 38.691 39.000 0.012 0.000 0.986 52 F HN 0.297 nan 8.300 nan 0.000 0.522 53 Q N -0.794 119.082 119.800 0.126 0.000 2.460 53 Q HA -0.254 4.088 4.340 0.004 0.000 0.248 53 Q C -0.253 175.829 176.000 0.137 0.000 0.847 53 Q CA 0.902 56.771 55.803 0.110 0.000 1.214 53 Q CB -1.736 27.067 28.738 0.108 0.000 1.523 53 Q HN 0.548 nan 8.270 nan 0.000 0.602 54 Q N 0.042 119.933 119.800 0.151 0.000 2.433 54 Q HA 0.736 5.078 4.340 0.004 0.000 0.279 54 Q C -0.325 175.764 176.000 0.149 0.000 1.105 54 Q CA -0.635 55.267 55.803 0.165 0.000 0.815 54 Q CB 2.677 31.509 28.738 0.157 0.000 1.403 54 Q HN 0.137 nan 8.270 nan 0.000 0.435 55 V N -2.328 117.690 119.914 0.172 0.000 2.994 55 V HA 0.673 4.796 4.120 0.004 0.000 0.318 55 V C -2.556 173.698 176.094 0.266 0.000 1.085 55 V CA -2.665 59.745 62.300 0.185 0.000 0.998 55 V CB 0.742 32.643 31.823 0.130 0.000 1.063 55 V HN 0.583 nan 8.190 nan 0.000 0.447 56 P HA 0.247 nan 4.420 nan 0.000 0.266 56 P C -0.647 176.725 177.300 0.120 0.000 1.195 56 P CA 0.114 63.306 63.100 0.154 0.000 0.768 56 P CB 0.268 31.950 31.700 -0.031 0.000 0.838 57 M N 2.916 122.598 119.600 0.137 0.000 2.386 57 M HA 0.382 4.864 4.480 0.004 0.000 0.293 57 M C -1.918 174.474 176.300 0.154 0.000 1.120 57 M CA -0.919 54.443 55.300 0.103 0.000 0.909 57 M CB 2.376 35.006 32.600 0.049 0.000 1.661 57 M HN -0.012 nan 8.290 nan 0.000 0.452 58 V N 3.971 123.937 119.914 0.086 0.000 2.487 58 V HA 0.398 4.520 4.120 0.004 0.000 0.298 58 V C -0.475 175.649 176.094 0.049 0.000 1.028 58 V CA -0.751 61.597 62.300 0.080 0.000 0.860 58 V CB 1.974 33.809 31.823 0.019 0.000 0.991 58 V HN 0.793 nan 8.190 nan 0.000 0.427 59 E N 4.937 125.188 120.200 0.084 0.000 2.105 59 E HA 0.575 4.928 4.350 0.004 0.000 0.285 59 E C -0.753 175.855 176.600 0.012 0.000 1.055 59 E CA -0.067 56.346 56.400 0.021 0.000 0.843 59 E CB 1.784 31.517 29.700 0.054 0.000 1.067 59 E HN 0.568 nan 8.360 nan 0.000 0.398 60 I N 2.455 123.009 120.570 -0.025 0.000 2.644 60 I HA 0.104 4.276 4.170 0.004 0.000 0.291 60 I C -1.145 174.954 176.117 -0.031 0.000 1.180 60 I CA -0.540 60.767 61.300 0.011 0.000 1.040 60 I CB 1.544 39.583 38.000 0.064 0.000 1.255 60 I HN 0.365 nan 8.210 nan 0.000 0.422 61 D N 5.982 126.403 120.400 0.035 0.000 2.692 61 D HA -0.199 4.443 4.640 0.004 0.000 0.233 61 D C 0.972 177.254 176.300 -0.030 0.000 1.172 61 D CA 1.780 55.799 54.000 0.032 0.000 0.636 61 D CB -1.080 39.787 40.800 0.112 0.000 1.028 61 D HN 1.230 nan 8.370 nan 0.000 0.419 62 G N -1.538 107.236 108.800 -0.043 0.000 2.179 62 G HA2 -0.339 3.623 3.960 0.004 0.000 0.260 62 G HA3 -0.339 3.623 3.960 0.004 0.000 0.260 62 G C 0.327 175.165 174.900 -0.102 0.000 0.977 62 G CA 0.601 45.663 45.100 -0.063 0.000 0.641 62 G HN 0.460 nan 8.290 nan 0.000 0.533 63 M N -0.285 119.235 119.600 -0.132 0.000 2.598 63 M HA 0.494 4.976 4.480 0.004 0.000 0.317 63 M C -0.074 176.132 176.300 -0.157 0.000 1.179 63 M CA -0.641 54.562 55.300 -0.162 0.000 0.936 63 M CB 2.032 34.499 32.600 -0.222 0.000 1.713 63 M HN -0.057 nan 8.290 nan 0.000 0.460 64 K N 3.220 123.517 120.400 -0.171 0.000 2.290 64 K HA 0.493 4.815 4.320 0.004 0.000 0.250 64 K C -1.282 175.240 176.600 -0.129 0.000 1.092 64 K CA -0.161 56.026 56.287 -0.167 0.000 1.006 64 K CB 0.298 32.647 32.500 -0.251 0.000 1.549 64 K HN 0.569 nan 8.250 nan 0.000 0.436 65 L N 3.551 124.714 121.223 -0.100 0.000 2.292 65 L HA 0.340 4.682 4.340 0.004 0.000 0.284 65 L C 0.382 177.237 176.870 -0.025 0.000 1.065 65 L CA -0.902 53.891 54.840 -0.078 0.000 0.806 65 L CB 1.070 43.075 42.059 -0.090 0.000 1.175 65 L HN 0.266 nan 8.230 nan 0.000 0.431 66 V N 0.564 120.477 119.914 -0.002 0.000 3.177 66 V HA 0.613 4.735 4.120 0.004 0.000 0.319 66 V C -0.760 175.392 176.094 0.095 0.000 1.125 66 V CA -0.723 61.611 62.300 0.056 0.000 1.029 66 V CB 1.731 33.597 31.823 0.072 0.000 1.119 66 V HN 0.840 nan 8.190 nan 0.000 0.452 67 Q N 0.404 120.272 119.800 0.115 0.000 2.698 67 Q HA -0.133 4.209 4.340 0.004 0.000 0.196 67 Q C 0.898 176.926 176.000 0.047 0.000 1.408 67 Q CA 0.840 56.697 55.803 0.091 0.000 0.519 67 Q CB -1.662 27.146 28.738 0.116 0.000 0.672 67 Q HN 1.198 nan 8.270 nan 0.000 0.319 68 T N 2.124 116.690 114.554 0.020 0.000 2.620 68 T HA -0.274 4.078 4.350 0.004 0.000 0.267 68 T C 1.700 176.396 174.700 -0.006 0.000 1.044 68 T CA 2.158 64.251 62.100 -0.011 0.000 1.161 68 T CB -0.026 68.820 68.868 -0.036 0.000 0.862 68 T HN 0.475 nan 8.240 nan 0.000 0.438 69 R N 0.853 121.354 120.500 0.001 0.000 2.115 69 R HA 0.107 4.450 4.340 0.004 0.000 0.230 69 R C 2.827 179.159 176.300 0.052 0.000 1.111 69 R CA 1.083 57.189 56.100 0.011 0.000 0.976 69 R CB -0.424 29.884 30.300 0.013 0.000 0.870 69 R HN 0.399 nan 8.270 nan 0.000 0.445 70 A N 1.243 124.101 122.820 0.063 0.000 1.930 70 A HA -0.114 4.208 4.320 0.004 0.000 0.217 70 A C 2.117 179.763 177.584 0.103 0.000 1.175 70 A CA 1.095 53.184 52.037 0.085 0.000 0.627 70 A CB -0.360 18.683 19.000 0.070 0.000 0.815 70 A HN 0.154 nan 8.150 nan 0.000 0.443 71 I N -0.433 120.181 120.570 0.074 0.000 2.202 71 I HA -0.239 3.934 4.170 0.004 0.000 0.242 71 I C 2.346 178.536 176.117 0.122 0.000 1.091 71 I CA 1.159 62.510 61.300 0.085 0.000 1.368 71 I CB -0.290 37.732 38.000 0.035 0.000 1.058 71 I HN 0.271 nan 8.210 nan 0.000 0.410 72 L N 0.261 121.527 121.223 0.072 0.000 2.109 72 L HA -0.157 4.185 4.340 0.004 0.000 0.207 72 L C 2.229 179.135 176.870 0.060 0.000 1.086 72 L CA 0.978 55.853 54.840 0.059 0.000 0.760 72 L CB -0.723 41.339 42.059 0.005 0.000 0.910 72 L HN 0.284 nan 8.230 nan 0.000 0.437 73 N N -0.414 118.341 118.700 0.092 0.000 2.120 73 N HA -0.237 4.505 4.740 0.004 0.000 0.188 73 N C 1.715 177.356 175.510 0.219 0.000 1.024 73 N CA 1.256 54.407 53.050 0.169 0.000 0.852 73 N CB -0.451 38.202 38.487 0.277 0.000 1.003 73 N HN 0.306 nan 8.380 nan 0.000 0.424 74 Y N 1.394 121.750 120.300 0.093 0.000 2.145 74 Y HA -0.049 4.503 4.550 0.004 0.000 0.286 74 Y C 2.108 178.047 175.900 0.065 0.000 1.145 74 Y CA 1.310 59.451 58.100 0.068 0.000 1.148 74 Y CB -0.391 38.093 38.460 0.041 0.000 0.981 74 Y HN -0.031 nan 8.280 nan 0.000 0.507 75 I N 0.053 120.685 120.570 0.103 0.000 2.179 75 I HA -0.334 3.838 4.170 0.004 0.000 0.242 75 I C 2.702 178.870 176.117 0.084 0.000 1.088 75 I CA 1.316 62.683 61.300 0.111 0.000 1.357 75 I CB -0.865 37.245 38.000 0.183 0.000 1.051 75 I HN 0.313 nan 8.210 nan 0.000 0.409 76 A N -0.209 122.638 122.820 0.046 0.000 1.908 76 A HA -0.277 4.046 4.320 0.004 0.000 0.218 76 A C 2.504 180.134 177.584 0.076 0.000 1.181 76 A CA 2.446 54.491 52.037 0.015 0.000 0.627 76 A CB -0.920 17.969 19.000 -0.184 0.000 0.818 76 A HN 0.419 nan 8.150 nan 0.000 0.445 77 S N -0.727 115.034 115.700 0.102 0.000 2.368 77 S HA -0.182 4.290 4.470 0.004 0.000 0.224 77 S C 2.116 176.620 174.600 -0.160 0.000 1.029 77 S CA 1.850 60.077 58.200 0.046 0.000 0.988 77 S CB -0.303 62.916 63.200 0.032 0.000 0.838 77 S HN 0.616 nan 8.310 nan 0.000 0.462 78 K N -0.931 119.244 120.400 -0.375 0.000 2.097 78 K HA -0.066 4.257 4.320 0.004 0.000 0.205 78 K C 0.510 176.731 176.600 -0.632 0.000 1.050 78 K CA 1.246 57.158 56.287 -0.626 0.000 0.938 78 K CB -0.148 31.753 32.500 -0.998 0.000 0.718 78 K HN 0.490 nan 8.250 nan 0.000 0.442 79 Y N 1.376 121.611 120.300 -0.109 0.000 2.625 79 Y HA 0.237 4.789 4.550 0.004 0.000 0.285 79 Y C -0.338 175.528 175.900 -0.058 0.000 1.168 79 Y CA -0.656 57.400 58.100 -0.074 0.000 1.250 79 Y CB 0.002 38.422 38.460 -0.067 0.000 1.130 79 Y HN 0.097 nan 8.280 nan 0.000 0.526 80 N N 0.777 119.486 118.700 0.015 0.000 2.725 80 N HA -0.218 4.524 4.740 0.004 0.000 0.251 80 N C -0.177 175.348 175.510 0.025 0.000 1.031 80 N CA 0.772 53.830 53.050 0.013 0.000 0.720 80 N CB -1.348 37.136 38.487 -0.006 0.000 0.930 80 N HN 0.490 nan 8.380 nan 0.000 0.543 81 L N -0.928 120.323 121.223 0.047 0.000 3.066 81 L HA 0.171 4.514 4.340 0.004 0.000 0.265 81 L C 0.356 177.254 176.870 0.048 0.000 1.232 81 L CA -0.078 54.768 54.840 0.010 0.000 1.031 81 L CB 0.133 42.177 42.059 -0.025 0.000 1.379 81 L HN 0.114 nan 8.230 nan 0.000 0.563 82 Y N 0.877 121.157 120.300 -0.032 0.000 2.698 82 Y HA 0.504 5.056 4.550 0.003 0.000 0.261 82 Y C 0.926 176.808 175.900 -0.030 0.000 1.104 82 Y CA -0.542 57.544 58.100 -0.022 0.000 1.145 82 Y CB 0.185 38.634 38.460 -0.019 0.000 1.191 82 Y HN 0.191 nan 8.280 nan 0.000 0.564 83 G N 1.754 110.633 108.800 0.132 0.000 2.741 83 G HA2 -0.298 3.664 3.960 0.004 0.000 0.222 83 G HA3 -0.298 3.664 3.960 0.004 0.000 0.222 83 G C 0.555 175.458 174.900 0.006 0.000 1.364 83 G CA 0.030 45.160 45.100 0.051 0.000 0.866 83 G HN 0.461 nan 8.290 nan 0.000 0.555 84 K N -0.528 119.863 120.400 -0.016 0.000 2.402 84 K HA 0.475 4.797 4.320 0.004 0.000 0.204 84 K C 0.179 176.755 176.600 -0.040 0.000 1.056 84 K CA 0.862 57.132 56.287 -0.030 0.000 1.069 84 K CB 0.692 33.177 32.500 -0.025 0.000 0.888 84 K HN 0.900 nan 8.250 nan 0.000 0.546 85 D N -0.933 119.440 120.400 -0.046 0.000 2.692 85 D HA 0.064 4.706 4.640 0.004 0.000 0.303 85 D C 0.481 176.740 176.300 -0.069 0.000 1.278 85 D CA -0.856 53.111 54.000 -0.054 0.000 0.852 85 D CB 0.253 41.031 40.800 -0.036 0.000 1.375 85 D HN -0.077 nan 8.370 nan 0.000 0.453 86 I N 0.036 120.566 120.570 -0.066 0.000 2.286 86 I HA -0.222 3.950 4.170 0.004 0.000 0.248 86 I C 1.713 177.797 176.117 -0.055 0.000 1.115 86 I CA 1.219 62.476 61.300 -0.072 0.000 1.392 86 I CB -0.003 37.963 38.000 -0.056 0.000 1.065 86 I HN 0.329 nan 8.210 nan 0.000 0.418 87 K N 0.283 120.661 120.400 -0.037 0.000 2.097 87 K HA -0.167 4.155 4.320 0.004 0.000 0.205 87 K C 1.918 178.501 176.600 -0.029 0.000 1.050 87 K CA 1.378 57.649 56.287 -0.026 0.000 0.938 87 K CB -0.141 32.351 32.500 -0.013 0.000 0.718 87 K HN 0.465 nan 8.250 nan 0.000 0.442 88 E N 0.738 120.923 120.200 -0.025 0.000 2.077 88 E HA -0.153 4.200 4.350 0.004 0.000 0.193 88 E C 2.096 178.688 176.600 -0.013 0.000 0.989 88 E CA 0.884 57.275 56.400 -0.016 0.000 0.800 88 E CB 0.012 29.712 29.700 -0.001 0.000 0.746 88 E HN 0.227 nan 8.360 nan 0.000 0.452 89 R N 0.483 120.968 120.500 -0.025 0.000 2.105 89 R HA -0.135 4.207 4.340 0.004 0.000 0.239 89 R C 2.382 178.690 176.300 0.012 0.000 1.135 89 R CA 1.078 57.175 56.100 -0.006 0.000 0.967 89 R CB -0.345 29.838 30.300 -0.196 0.000 0.861 89 R HN 0.109 nan 8.270 nan 0.000 0.442 90 A N 1.440 124.242 122.820 -0.032 0.000 1.877 90 A HA -0.147 4.176 4.320 0.004 0.000 0.216 90 A C 2.216 179.744 177.584 -0.094 0.000 1.186 90 A CA 1.200 53.216 52.037 -0.035 0.000 0.620 90 A CB -0.553 18.428 19.000 -0.031 0.000 0.822 90 A HN 0.166 nan 8.150 nan 0.000 0.443 91 L N -0.746 120.378 121.223 -0.165 0.000 1.994 91 L HA -0.200 4.142 4.340 0.004 0.000 0.208 91 L C 2.541 179.037 176.870 -0.622 0.000 1.071 91 L CA 1.499 56.071 54.840 -0.447 0.000 0.745 91 L CB -0.612 41.219 42.059 -0.380 0.000 0.892 91 L HN 0.359 nan 8.230 nan 0.000 0.431 92 I N -0.123 120.298 120.570 -0.247 0.000 2.163 92 I HA -0.325 3.847 4.170 0.004 0.000 0.243 92 I C 2.175 178.305 176.117 0.021 0.000 1.085 92 I CA 1.344 62.606 61.300 -0.064 0.000 1.347 92 I CB -0.382 37.694 38.000 0.127 0.000 1.044 92 I HN 0.288 nan 8.210 nan 0.000 0.408 93 D N 0.195 120.636 120.400 0.068 0.000 2.117 93 D HA -0.199 4.443 4.640 0.004 0.000 0.198 93 D C 2.109 178.464 176.300 0.092 0.000 0.982 93 D CA 1.243 55.309 54.000 0.110 0.000 0.828 93 D CB -0.157 40.717 40.800 0.123 0.000 0.967 93 D HN 0.286 nan 8.370 nan 0.000 0.464 94 M N -0.350 119.275 119.600 0.042 0.000 2.067 94 M HA -0.239 4.244 4.480 0.004 0.000 0.260 94 M C 1.878 178.362 176.300 0.307 0.000 1.069 94 M CA 1.386 56.756 55.300 0.117 0.000 1.117 94 M CB -0.069 32.563 32.600 0.053 0.000 1.334 94 M HN -0.031 nan 8.290 nan 0.000 0.407 95 Y N 0.677 121.114 120.300 0.228 0.000 2.114 95 Y HA -0.226 4.326 4.550 0.003 0.000 0.284 95 Y C 2.380 178.451 175.900 0.285 0.000 1.143 95 Y CA 1.550 59.874 58.100 0.374 0.000 1.135 95 Y CB -1.701 36.969 38.460 0.350 0.000 0.980 95 Y HN 0.452 nan 8.280 nan 0.000 0.499 96 I N -2.001 118.756 120.570 0.311 0.000 2.493 96 I HA -0.109 4.064 4.170 0.004 0.000 0.254 96 I C 1.772 177.954 176.117 0.108 0.000 1.160 96 I CA 1.515 62.913 61.300 0.163 0.000 1.445 96 I CB -0.329 37.744 38.000 0.122 0.000 1.086 96 I HN 0.014 nan 8.210 nan 0.000 0.433 97 E N 1.968 122.252 120.200 0.140 0.000 2.150 97 E HA -0.086 4.266 4.350 0.004 0.000 0.193 97 E C 2.321 179.002 176.600 0.135 0.000 0.985 97 E CA 1.372 57.835 56.400 0.105 0.000 0.814 97 E CB -0.374 29.386 29.700 0.099 0.000 0.752 97 E HN 0.705 nan 8.360 nan 0.000 0.466 98 G N 1.163 110.109 108.800 0.243 0.000 2.408 98 G HA2 -0.196 3.766 3.960 0.004 0.000 0.217 98 G HA3 -0.196 3.766 3.960 0.004 0.000 0.217 98 G C 1.753 176.719 174.900 0.110 0.000 1.150 98 G CA 0.424 45.709 45.100 0.308 0.000 0.776 98 G HN 0.181 nan 8.290 nan 0.000 0.542 99 I N 1.373 122.043 120.570 0.167 0.000 2.252 99 I HA -0.131 4.041 4.170 0.004 0.000 0.245 99 I C 3.289 179.355 176.117 -0.084 0.000 1.102 99 I CA 0.896 62.197 61.300 0.002 0.000 1.385 99 I CB -0.208 37.770 38.000 -0.036 0.000 1.064 99 I HN 0.225 nan 8.210 nan 0.000 0.414 100 A N 0.588 123.371 122.820 -0.061 0.000 1.917 100 A HA -0.276 4.046 4.320 0.004 0.000 0.219 100 A C 1.932 179.475 177.584 -0.069 0.000 1.182 100 A CA 2.327 54.322 52.037 -0.070 0.000 0.633 100 A CB -0.646 18.320 19.000 -0.056 0.000 0.819 100 A HN 0.358 nan 8.150 nan 0.000 0.448 101 D N -0.749 119.608 120.400 -0.071 0.000 2.117 101 D HA -0.095 4.547 4.640 0.004 0.000 0.198 101 D C 1.823 178.033 176.300 -0.149 0.000 0.982 101 D CA 1.140 55.102 54.000 -0.064 0.000 0.828 101 D CB -0.351 40.465 40.800 0.026 0.000 0.967 101 D HN 0.345 nan 8.370 nan 0.000 0.464 102 L N 0.753 121.762 121.223 -0.358 0.000 2.072 102 L HA 0.097 4.439 4.340 0.004 0.000 0.205 102 L C 2.166 178.950 176.870 -0.144 0.000 1.079 102 L CA 1.867 56.486 54.840 -0.367 0.000 0.752 102 L CB -1.035 40.636 42.059 -0.646 0.000 0.906 102 L HN 0.056 nan 8.230 nan 0.000 0.436 103 G N -0.969 107.768 108.800 -0.104 0.000 2.476 103 G HA2 -0.385 3.577 3.960 0.004 0.000 0.218 103 G HA3 -0.385 3.577 3.960 0.004 0.000 0.218 103 G C 1.467 176.360 174.900 -0.012 0.000 1.164 103 G CA 0.998 46.085 45.100 -0.022 0.000 0.768 103 G HN 0.455 nan 8.290 nan 0.000 0.560 104 E N 0.402 120.586 120.200 -0.026 0.000 2.070 104 E HA -0.179 4.173 4.350 0.004 0.000 0.197 104 E C 2.625 179.229 176.600 0.005 0.000 1.004 104 E CA 1.564 57.958 56.400 -0.009 0.000 0.805 104 E CB -0.351 29.340 29.700 -0.015 0.000 0.744 104 E HN 0.544 nan 8.360 nan 0.000 0.451 105 M N -0.552 119.047 119.600 -0.002 0.000 2.117 105 M HA -0.125 4.357 4.480 0.004 0.000 0.262 105 M C 2.283 178.598 176.300 0.025 0.000 1.065 105 M CA 1.351 56.660 55.300 0.015 0.000 1.114 105 M CB -0.321 32.286 32.600 0.012 0.000 1.361 105 M HN 0.138 nan 8.290 nan 0.000 0.408 106 I N 0.214 120.793 120.570 0.015 0.000 2.226 106 I HA -0.287 3.886 4.170 0.004 0.000 0.245 106 I C 2.286 178.415 176.117 0.019 0.000 1.100 106 I CA 1.383 62.691 61.300 0.013 0.000 1.374 106 I CB -0.320 37.691 38.000 0.019 0.000 1.057 106 I HN 0.244 nan 8.210 nan 0.000 0.413 107 I N -0.136 120.452 120.570 0.030 0.000 2.226 107 I HA -0.291 3.881 4.170 0.004 0.000 0.245 107 I C 2.404 178.630 176.117 0.182 0.000 1.100 107 I CA 1.146 62.496 61.300 0.084 0.000 1.374 107 I CB -0.198 37.842 38.000 0.067 0.000 1.057 107 I HN 0.227 nan 8.210 nan 0.000 0.413 108 M N -0.333 119.345 119.600 0.130 0.000 2.319 108 M HA -0.111 4.371 4.480 0.004 0.000 0.265 108 M C 2.269 178.707 176.300 0.229 0.000 1.068 108 M CA 1.256 56.658 55.300 0.171 0.000 1.118 108 M CB -1.189 31.456 32.600 0.074 0.000 1.395 108 M HN 0.233 nan 8.290 nan 0.000 0.435 109 L N 1.744 123.049 121.223 0.136 0.000 2.043 109 L HA -0.111 4.232 4.340 0.004 0.000 0.212 109 L C -0.866 176.038 176.870 0.057 0.000 1.075 109 L CA 2.303 57.193 54.840 0.084 0.000 0.752 109 L CB -1.875 40.208 42.059 0.041 0.000 0.891 109 L HN 0.128 nan 8.230 nan 0.000 0.432 110 P HA -0.089 nan 4.420 nan 0.000 0.226 110 P C 1.034 178.162 177.300 -0.286 0.000 1.153 110 P CA 1.349 64.333 63.100 -0.194 0.000 0.777 110 P CB -0.122 31.358 31.700 -0.367 0.000 0.794 111 F N -0.801 119.165 119.950 0.026 0.000 2.749 111 F HA 0.090 4.619 4.527 0.004 0.000 0.300 111 F C 1.630 177.485 175.800 0.093 0.000 1.103 111 F CA -0.346 57.684 58.000 0.051 0.000 1.342 111 F CB -0.809 38.172 39.000 -0.031 0.000 1.098 111 F HN -0.027 nan 8.300 nan 0.000 0.586 112 C N 0.932 120.347 119.300 0.192 0.000 2.604 112 C HA 0.457 4.920 4.460 0.004 0.000 0.396 112 C C -2.048 173.002 174.990 0.100 0.000 1.282 112 C CA -2.324 56.775 59.018 0.135 0.000 2.292 112 C CB 0.417 28.212 27.740 0.091 0.000 2.633 112 C HN 0.036 nan 8.230 nan 0.000 0.620 113 P HA 0.153 nan 4.420 nan 0.000 0.264 113 P C -1.877 175.445 177.300 0.036 0.000 1.183 113 P CA -0.593 62.538 63.100 0.052 0.000 0.763 113 P CB -0.082 31.640 31.700 0.038 0.000 0.807 114 P HA -0.251 nan 4.420 nan 0.000 0.218 114 P C 1.384 178.693 177.300 0.013 0.000 1.154 114 P CA 1.600 64.709 63.100 0.015 0.000 0.872 114 P CB -0.236 31.468 31.700 0.007 0.000 0.790 115 E N 0.308 120.516 120.200 0.013 0.000 2.409 115 E HA -0.197 4.155 4.350 0.004 0.000 0.198 115 E C 1.197 177.806 176.600 0.014 0.000 1.024 115 E CA 1.267 57.674 56.400 0.011 0.000 0.861 115 E CB -0.699 29.006 29.700 0.009 0.000 0.788 115 E HN 0.399 nan 8.360 nan 0.000 0.521 116 E N 0.387 120.598 120.200 0.020 0.000 2.452 116 E HA 0.068 4.421 4.350 0.004 0.000 0.197 116 E C 1.695 178.309 176.600 0.022 0.000 1.022 116 E CA -0.118 56.295 56.400 0.022 0.000 0.890 116 E CB 0.270 29.988 29.700 0.029 0.000 0.918 116 E HN 0.120 nan 8.360 nan 0.000 0.496 117 K N 1.115 121.527 120.400 0.021 0.000 2.032 117 K HA -0.184 4.138 4.320 0.004 0.000 0.209 117 K C 1.441 178.051 176.600 0.016 0.000 1.048 117 K CA 1.683 57.982 56.287 0.019 0.000 0.927 117 K CB 0.133 32.642 32.500 0.014 0.000 0.712 117 K HN -0.018 nan 8.250 nan 0.000 0.441 118 D N 0.023 120.431 120.400 0.013 0.000 2.104 118 D HA -0.169 4.473 4.640 0.004 0.000 0.194 118 D C 1.740 178.047 176.300 0.012 0.000 0.994 118 D CA 1.506 55.513 54.000 0.011 0.000 0.830 118 D CB -0.294 40.511 40.800 0.010 0.000 0.959 118 D HN 0.304 nan 8.370 nan 0.000 0.452 119 A N 0.888 123.716 122.820 0.013 0.000 1.877 119 A HA -0.197 4.125 4.320 0.004 0.000 0.216 119 A C 2.084 179.677 177.584 0.016 0.000 1.186 119 A CA 1.429 53.474 52.037 0.014 0.000 0.620 119 A CB -0.340 18.669 19.000 0.014 0.000 0.822 119 A HN 0.100 nan 8.150 nan 0.000 0.443 120 K N -1.039 119.372 120.400 0.020 0.000 2.057 120 K HA -0.094 4.228 4.320 0.004 0.000 0.206 120 K C 1.955 178.567 176.600 0.020 0.000 1.050 120 K CA 1.323 57.624 56.287 0.023 0.000 0.935 120 K CB -0.369 32.149 32.500 0.030 0.000 0.715 120 K HN 0.392 nan 8.250 nan 0.000 0.439 121 L N 1.227 122.460 121.223 0.017 0.000 2.046 121 L HA -0.107 4.235 4.340 0.004 0.000 0.208 121 L C 2.162 179.038 176.870 0.010 0.000 1.077 121 L CA 1.803 56.651 54.840 0.013 0.000 0.747 121 L CB -0.774 41.292 42.059 0.012 0.000 0.896 121 L HN 0.099 nan 8.230 nan 0.000 0.432 122 A N -0.689 122.137 122.820 0.010 0.000 1.940 122 A HA -0.210 4.113 4.320 0.004 0.000 0.219 122 A C 2.246 179.835 177.584 0.008 0.000 1.176 122 A CA 1.955 53.997 52.037 0.008 0.000 0.631 122 A CB -0.973 18.032 19.000 0.009 0.000 0.814 122 A HN 0.493 nan 8.150 nan 0.000 0.446 123 L N -0.167 121.063 121.223 0.012 0.000 2.056 123 L HA -0.044 4.298 4.340 0.004 0.000 0.207 123 L C 2.181 179.063 176.870 0.021 0.000 1.078 123 L CA 1.592 56.441 54.840 0.016 0.000 0.749 123 L CB -0.428 41.644 42.059 0.021 0.000 0.901 123 L HN 0.422 nan 8.230 nan 0.000 0.433 124 I N -0.509 120.072 120.570 0.019 0.000 2.226 124 I HA -0.325 3.847 4.170 0.004 0.000 0.245 124 I C 2.393 178.503 176.117 -0.012 0.000 1.100 124 I CA 1.423 62.733 61.300 0.016 0.000 1.374 124 I CB -0.401 37.603 38.000 0.007 0.000 1.057 124 I HN 0.235 nan 8.210 nan 0.000 0.413 125 K N 0.184 120.573 120.400 -0.019 0.000 2.097 125 K HA -0.215 4.108 4.320 0.004 0.000 0.206 125 K C 2.147 178.725 176.600 -0.036 0.000 1.049 125 K CA 1.137 57.400 56.287 -0.040 0.000 0.933 125 K CB -0.203 32.286 32.500 -0.018 0.000 0.717 125 K HN 0.265 nan 8.250 nan 0.000 0.442 126 E N 1.872 122.064 120.200 -0.012 0.000 2.077 126 E HA -0.191 4.161 4.350 0.004 0.000 0.193 126 E C 1.651 178.242 176.600 -0.015 0.000 0.989 126 E CA 1.508 57.903 56.400 -0.008 0.000 0.800 126 E CB 0.171 29.870 29.700 -0.001 0.000 0.746 126 E HN 0.211 nan 8.360 nan 0.000 0.452 127 K N 0.094 120.497 120.400 0.004 0.000 2.057 127 K HA -0.049 4.273 4.320 0.004 0.000 0.206 127 K C 2.406 179.027 176.600 0.035 0.000 1.050 127 K CA 1.054 57.355 56.287 0.023 0.000 0.935 127 K CB -0.109 32.482 32.500 0.153 0.000 0.715 127 K HN 0.138 nan 8.250 nan 0.000 0.439 128 I N 1.270 121.826 120.570 -0.025 0.000 2.091 128 I HA -0.355 3.818 4.170 0.004 0.000 0.239 128 I C 2.456 178.397 176.117 -0.295 0.000 1.061 128 I CA 1.386 62.517 61.300 -0.281 0.000 1.317 128 I CB -0.172 37.514 38.000 -0.524 0.000 1.031 128 I HN 0.068 nan 8.210 nan 0.000 0.401 129 K N 0.818 121.136 120.400 -0.136 0.000 2.057 129 K HA -0.103 4.219 4.320 0.004 0.000 0.206 129 K C 1.699 178.370 176.600 0.120 0.000 1.050 129 K CA 1.549 57.874 56.287 0.064 0.000 0.935 129 K CB 0.002 32.550 32.500 0.080 0.000 0.715 129 K HN 0.215 nan 8.250 nan 0.000 0.439 130 N N -0.581 118.132 118.700 0.022 0.000 2.388 130 N HA 0.033 4.775 4.740 0.004 0.000 0.176 130 N C 1.395 176.865 175.510 -0.065 0.000 1.062 130 N CA 0.521 53.574 53.050 0.005 0.000 0.895 130 N CB 0.472 38.949 38.487 -0.017 0.000 1.018 130 N HN 0.205 nan 8.380 nan 0.000 0.456 131 R N -1.107 119.302 120.500 -0.151 0.000 2.191 131 R HA 0.151 4.494 4.340 0.004 0.000 0.187 131 R C 1.253 177.318 176.300 -0.391 0.000 1.078 131 R CA 0.232 56.124 56.100 -0.347 0.000 1.139 131 R CB -0.068 29.878 30.300 -0.590 0.000 1.120 131 R HN -0.057 nan 8.270 nan 0.000 0.536 132 Y N -0.347 119.901 120.300 -0.087 0.000 2.231 132 Y HA 0.058 4.610 4.550 0.004 0.000 0.294 132 Y C 1.974 177.887 175.900 0.022 0.000 1.120 132 Y CA 0.824 58.882 58.100 -0.070 0.000 1.141 132 Y CB -0.318 38.187 38.460 0.074 0.000 1.022 132 Y HN 0.007 nan 8.280 nan 0.000 0.523 133 F N 0.207 120.058 119.950 -0.164 0.000 2.102 133 F HA -0.079 4.450 4.527 0.004 0.000 0.298 133 F C -0.481 175.059 175.800 -0.432 0.000 1.105 133 F CA 0.535 58.205 58.000 -0.551 0.000 1.239 133 F CB -2.362 35.794 39.000 -1.405 0.000 0.991 133 F HN 0.041 nan 8.300 nan 0.000 0.474 134 P HA -0.166 nan 4.420 nan 0.000 0.216 134 P C 1.606 178.889 177.300 -0.028 0.000 1.150 134 P CA 2.310 65.505 63.100 0.158 0.000 0.837 134 P CB -0.198 31.589 31.700 0.145 0.000 0.786 135 A N -1.193 121.510 122.820 -0.194 0.000 1.877 135 A HA -0.194 4.128 4.320 0.004 0.000 0.216 135 A C 1.882 179.217 177.584 -0.415 0.000 1.186 135 A CA 1.636 53.451 52.037 -0.370 0.000 0.620 135 A CB -1.763 16.883 19.000 -0.591 0.000 0.822 135 A HN 0.087 nan 8.150 nan 0.000 0.443 136 F N -0.369 119.514 119.950 -0.111 0.000 2.259 136 F HA 0.034 4.563 4.527 0.003 0.000 0.298 136 F C 2.263 177.956 175.800 -0.177 0.000 1.088 136 F CA 1.255 59.133 58.000 -0.203 0.000 1.358 136 F CB -0.603 38.273 39.000 -0.206 0.000 1.040 136 F HN 0.304 nan 8.300 nan 0.000 0.505 137 E N 1.002 121.223 120.200 0.034 0.000 2.106 137 E HA -0.202 4.150 4.350 0.004 0.000 0.192 137 E C 2.209 178.809 176.600 0.000 0.000 0.984 137 E CA 1.295 57.729 56.400 0.057 0.000 0.806 137 E CB -0.166 29.680 29.700 0.242 0.000 0.750 137 E HN 0.272 nan 8.360 nan 0.000 0.458 138 K N -0.253 120.135 120.400 -0.021 0.000 2.063 138 K HA -0.134 4.188 4.320 0.004 0.000 0.208 138 K C 1.929 178.462 176.600 -0.112 0.000 1.048 138 K CA 1.492 57.747 56.287 -0.054 0.000 0.928 138 K CB -0.084 32.383 32.500 -0.055 0.000 0.713 138 K HN 0.071 nan 8.250 nan 0.000 0.442 139 V N 1.814 121.640 119.914 -0.148 0.000 2.295 139 V HA -0.270 3.852 4.120 0.004 0.000 0.246 139 V C 2.358 178.191 176.094 -0.434 0.000 1.049 139 V CA 1.727 63.893 62.300 -0.224 0.000 1.024 139 V CB -0.373 31.309 31.823 -0.235 0.000 0.648 139 V HN 0.333 nan 8.190 nan 0.000 0.447 140 L N -0.231 120.823 121.223 -0.281 0.000 2.056 140 L HA -0.184 4.158 4.340 0.004 0.000 0.207 140 L C 2.589 179.326 176.870 -0.221 0.000 1.078 140 L CA 1.752 56.431 54.840 -0.267 0.000 0.749 140 L CB -0.608 41.406 42.059 -0.075 0.000 0.901 140 L HN 0.296 nan 8.230 nan 0.000 0.433 141 K N 0.303 120.622 120.400 -0.135 0.000 2.097 141 K HA -0.116 4.206 4.320 0.004 0.000 0.206 141 K C 2.098 178.650 176.600 -0.079 0.000 1.049 141 K CA 1.733 57.976 56.287 -0.073 0.000 0.933 141 K CB -0.176 32.301 32.500 -0.038 0.000 0.717 141 K HN 0.086 nan 8.250 nan 0.000 0.442 142 S N -0.097 115.524 115.700 -0.131 0.000 2.383 142 S HA -0.124 4.348 4.470 0.004 0.000 0.227 142 S C 1.495 176.093 174.600 -0.003 0.000 1.026 142 S CA 1.452 59.609 58.200 -0.070 0.000 0.981 142 S CB -0.522 62.641 63.200 -0.063 0.000 0.818 142 S HN 0.762 nan 8.310 nan 0.000 0.472 143 H N -1.155 117.940 119.070 0.042 0.000 2.654 143 H HA 0.463 5.020 4.556 0.003 0.000 0.264 143 H C 1.348 176.695 175.328 0.032 0.000 0.954 143 H CA 0.266 56.340 56.048 0.044 0.000 1.199 143 H CB -0.760 29.040 29.762 0.063 0.000 1.446 143 H HN 0.273 nan 8.280 nan 0.000 0.516 144 G N 0.333 109.306 108.800 0.289 0.000 2.166 144 G HA2 -0.339 3.623 3.960 0.004 0.000 0.260 144 G HA3 -0.339 3.623 3.960 0.004 0.000 0.260 144 G C 0.027 175.039 174.900 0.186 0.000 0.986 144 G CA 0.564 45.771 45.100 0.178 0.000 0.683 144 G HN 0.618 nan 8.290 nan 0.000 0.527 145 Q N -0.733 119.260 119.800 0.322 0.000 2.212 145 Q HA 0.457 4.799 4.340 0.004 0.000 0.238 145 Q C 0.506 176.528 176.000 0.037 0.000 0.955 145 Q CA -0.689 55.151 55.803 0.061 0.000 0.906 145 Q CB 0.745 29.367 28.738 -0.193 0.000 1.215 145 Q HN 0.084 nan 8.270 nan 0.000 0.478 146 D N -0.448 119.878 120.400 -0.123 0.000 2.347 146 D HA -0.007 4.635 4.640 0.004 0.000 0.215 146 D C -0.600 175.355 176.300 -0.575 0.000 0.976 146 D CA 1.131 54.905 54.000 -0.376 0.000 0.884 146 D CB 0.268 40.705 40.800 -0.605 0.000 0.915 146 D HN 0.283 nan 8.370 nan 0.000 0.526 147 Y N -0.906 119.417 120.300 0.039 0.000 2.499 147 Y HA 0.310 4.862 4.550 0.003 0.000 0.347 147 Y C 1.119 177.087 175.900 0.114 0.000 0.987 147 Y CA -0.857 57.270 58.100 0.045 0.000 1.044 147 Y CB 1.377 39.842 38.460 0.008 0.000 1.245 147 Y HN -0.363 nan 8.280 nan 0.000 0.461 148 L N 0.815 122.229 121.223 0.319 0.000 2.046 148 L HA -0.025 4.318 4.340 0.004 0.000 0.208 148 L C -0.162 176.991 176.870 0.473 0.000 1.077 148 L CA 1.094 56.162 54.840 0.381 0.000 0.747 148 L CB -0.074 42.161 42.059 0.294 0.000 0.896 148 L HN 0.336 nan 8.230 nan 0.000 0.432 149 V N -1.290 118.807 119.914 0.306 0.000 2.789 149 V HA 0.549 4.671 4.120 0.004 0.000 0.311 149 V C 0.667 176.813 176.094 0.087 0.000 1.073 149 V CA -0.214 62.212 62.300 0.210 0.000 0.921 149 V CB 1.406 33.331 31.823 0.169 0.000 1.009 149 V HN 0.354 nan 8.190 nan 0.000 0.426 150 G N 3.961 112.784 108.800 0.038 0.000 2.166 150 G HA2 -0.328 3.634 3.960 0.004 0.000 0.260 150 G HA3 -0.328 3.634 3.960 0.004 0.000 0.260 150 G C 0.593 175.484 174.900 -0.015 0.000 0.986 150 G CA 0.781 45.882 45.100 0.002 0.000 0.683 150 G HN 1.428 nan 8.290 nan 0.000 0.527 151 N N -1.336 117.355 118.700 -0.015 0.000 2.721 151 N HA -0.195 4.547 4.740 0.004 0.000 0.249 151 N C 0.161 175.721 175.510 0.082 0.000 1.072 151 N CA 2.566 55.650 53.050 0.057 0.000 0.710 151 N CB -0.974 37.519 38.487 0.011 0.000 0.993 151 N HN 1.538 nan 8.380 nan 0.000 0.547 152 K N -1.982 118.360 120.400 -0.098 0.000 2.587 152 K HA 0.471 4.794 4.320 0.004 0.000 0.276 152 K C -0.895 175.206 176.600 -0.832 0.000 0.956 152 K CA -1.081 54.845 56.287 -0.602 0.000 0.857 152 K CB 0.400 32.716 32.500 -0.306 0.000 1.431 152 K HN -0.045 nan 8.250 nan 0.000 0.420 153 L N 2.538 123.001 121.223 -1.266 0.000 2.640 153 L HA 0.187 4.529 4.340 0.004 0.000 0.280 153 L C -0.442 176.275 176.870 -0.256 0.000 1.229 153 L CA 1.518 55.972 54.840 -0.644 0.000 0.919 153 L CB 0.135 41.959 42.059 -0.393 0.000 1.168 153 L HN 0.873 nan 8.230 nan 0.000 0.496 154 S N 4.391 120.024 115.700 -0.112 0.000 2.740 154 S HA 0.578 5.051 4.470 0.004 0.000 0.300 154 S C 0.885 175.422 174.600 -0.107 0.000 1.147 154 S CA -0.352 57.806 58.200 -0.071 0.000 0.871 154 S CB 1.222 64.417 63.200 -0.009 0.000 1.173 154 S HN 0.773 nan 8.310 nan 0.000 0.510 155 R N 0.125 120.528 120.500 -0.162 0.000 2.159 155 R HA 0.005 4.347 4.340 0.004 0.000 0.237 155 R C 1.990 178.055 176.300 -0.390 0.000 1.131 155 R CA 1.464 57.341 56.100 -0.371 0.000 0.982 155 R CB -1.165 28.911 30.300 -0.374 0.000 0.868 155 R HN 0.637 nan 8.270 nan 0.000 0.453 156 A N 2.018 124.773 122.820 -0.109 0.000 1.933 156 A HA -0.175 4.147 4.320 0.004 0.000 0.218 156 A C 1.609 179.152 177.584 -0.069 0.000 1.175 156 A CA 1.704 53.743 52.037 0.004 0.000 0.628 156 A CB -0.362 18.737 19.000 0.165 0.000 0.814 156 A HN 0.382 nan 8.150 nan 0.000 0.444 157 D N 0.158 120.532 120.400 -0.043 0.000 2.117 157 D HA -0.128 4.514 4.640 0.004 0.000 0.197 157 D C 1.931 178.185 176.300 -0.076 0.000 0.987 157 D CA 1.162 55.150 54.000 -0.020 0.000 0.829 157 D CB -0.253 40.611 40.800 0.108 0.000 0.961 157 D HN 0.332 nan 8.370 nan 0.000 0.460 158 I N 1.478 121.971 120.570 -0.128 0.000 2.142 158 I HA -0.215 3.957 4.170 0.004 0.000 0.240 158 I C 2.350 178.337 176.117 -0.216 0.000 1.078 158 I CA 1.372 62.596 61.300 -0.126 0.000 1.343 158 I CB -1.493 36.399 38.000 -0.181 0.000 1.046 158 I HN 0.112 nan 8.210 nan 0.000 0.405 159 H N 0.200 119.178 119.070 -0.154 0.000 2.387 159 H HA -0.120 4.438 4.556 0.004 0.000 0.299 159 H C 2.147 177.291 175.328 -0.307 0.000 1.090 159 H CA 1.142 57.051 56.048 -0.231 0.000 1.332 159 H CB -0.512 29.151 29.762 -0.165 0.000 1.386 159 H HN 0.194 nan 8.280 nan 0.000 0.516 160 L N 0.594 121.700 121.223 -0.195 0.000 2.027 160 L HA -0.085 4.257 4.340 0.004 0.000 0.206 160 L C 2.359 179.052 176.870 -0.296 0.000 1.074 160 L CA 1.077 55.728 54.840 -0.316 0.000 0.745 160 L CB -0.751 41.041 42.059 -0.445 0.000 0.898 160 L HN -0.034 nan 8.230 nan 0.000 0.433 161 V N 0.133 119.899 119.914 -0.246 0.000 2.343 161 V HA -0.301 3.821 4.120 0.004 0.000 0.247 161 V C 2.605 178.498 176.094 -0.335 0.000 1.051 161 V CA 1.928 64.118 62.300 -0.183 0.000 1.036 161 V CB -0.766 31.061 31.823 0.007 0.000 0.654 161 V HN 0.636 nan 8.190 nan 0.000 0.451 162 E N 0.198 119.918 120.200 -0.800 0.000 2.070 162 E HA -0.301 4.051 4.350 0.004 0.000 0.197 162 E C 2.206 178.227 176.600 -0.965 0.000 1.004 162 E CA 1.954 57.490 56.400 -1.441 0.000 0.805 162 E CB -0.202 28.448 29.700 -1.750 0.000 0.744 162 E HN 0.495 nan 8.360 nan 0.000 0.451 163 L N 0.864 121.733 121.223 -0.589 0.000 2.131 163 L HA -0.139 4.203 4.340 0.004 0.000 0.210 163 L C 2.191 178.947 176.870 -0.190 0.000 1.092 163 L CA 1.381 56.017 54.840 -0.340 0.000 0.759 163 L CB -0.205 41.773 42.059 -0.136 0.000 0.903 163 L HN 0.218 nan 8.230 nan 0.000 0.435 164 L N -1.950 119.160 121.223 -0.188 0.000 2.141 164 L HA -0.212 4.130 4.340 0.004 0.000 0.209 164 L C 2.382 179.173 176.870 -0.132 0.000 1.094 164 L CA 1.076 55.850 54.840 -0.109 0.000 0.763 164 L CB -0.739 41.178 42.059 -0.237 0.000 0.908 164 L HN 0.255 nan 8.230 nan 0.000 0.437 165 Y N -0.979 119.211 120.300 -0.184 0.000 2.181 165 Y HA -0.277 4.275 4.550 0.004 0.000 0.288 165 Y C 2.491 178.402 175.900 0.018 0.000 1.146 165 Y CA 1.642 59.689 58.100 -0.088 0.000 1.164 165 Y CB -0.461 37.962 38.460 -0.062 0.000 0.982 165 Y HN 0.075 nan 8.280 nan 0.000 0.515 166 Y N -1.710 118.690 120.300 0.166 0.000 2.263 166 Y HA -0.149 4.403 4.550 0.004 0.000 0.292 166 Y C 2.492 178.441 175.900 0.081 0.000 1.130 166 Y CA 0.301 58.466 58.100 0.109 0.000 1.179 166 Y CB -1.347 37.150 38.460 0.061 0.000 0.998 166 Y HN -0.112 nan 8.280 nan 0.000 0.532 167 V N 0.375 120.415 119.914 0.210 0.000 2.343 167 V HA -0.284 3.838 4.120 0.004 0.000 0.247 167 V C 2.365 178.535 176.094 0.127 0.000 1.051 167 V CA 2.119 64.505 62.300 0.143 0.000 1.036 167 V CB -0.574 31.354 31.823 0.175 0.000 0.654 167 V HN 0.412 nan 8.190 nan 0.000 0.451 168 E N 0.306 120.577 120.200 0.119 0.000 2.085 168 E HA -0.287 4.065 4.350 0.004 0.000 0.194 168 E C 2.119 178.784 176.600 0.108 0.000 0.994 168 E CA 1.814 58.269 56.400 0.091 0.000 0.801 168 E CB -0.080 29.642 29.700 0.037 0.000 0.743 168 E HN 0.742 nan 8.360 nan 0.000 0.453 169 E N 0.604 120.892 120.200 0.148 0.000 2.106 169 E HA -0.171 4.182 4.350 0.004 0.000 0.192 169 E C 2.281 178.937 176.600 0.094 0.000 0.984 169 E CA 0.879 57.359 56.400 0.133 0.000 0.806 169 E CB -0.121 29.681 29.700 0.170 0.000 0.750 169 E HN 0.323 nan 8.360 nan 0.000 0.458 170 L N 0.577 121.857 121.223 0.094 0.000 1.976 170 L HA -0.114 4.228 4.340 0.004 0.000 0.209 170 L C 0.313 177.213 176.870 0.050 0.000 1.071 170 L CA 1.177 56.054 54.840 0.062 0.000 0.746 170 L CB 0.525 42.618 42.059 0.057 0.000 0.890 170 L HN 0.039 nan 8.230 nan 0.000 0.432 171 D N -1.866 118.568 120.400 0.057 0.000 2.548 171 D HA 0.058 4.700 4.640 0.004 0.000 0.214 171 D C 0.554 176.894 176.300 0.066 0.000 1.345 171 D CA 0.422 54.452 54.000 0.051 0.000 0.945 171 D CB 1.406 42.229 40.800 0.037 0.000 1.499 171 D HN 0.186 nan 8.370 nan 0.000 0.579 172 S N 1.475 117.213 115.700 0.062 0.000 2.474 172 S HA -0.145 4.327 4.470 0.004 0.000 0.235 172 S C 1.591 176.237 174.600 0.076 0.000 0.997 172 S CA 1.289 59.528 58.200 0.065 0.000 0.949 172 S CB -0.180 63.051 63.200 0.051 0.000 0.766 172 S HN 0.372 nan 8.310 nan 0.000 0.517 173 S N 1.007 116.752 115.700 0.075 0.000 2.524 173 S HA 0.264 4.736 4.470 0.004 0.000 0.216 173 S C 1.625 176.302 174.600 0.129 0.000 0.987 173 S CA -0.119 58.131 58.200 0.083 0.000 0.909 173 S CB -0.675 62.560 63.200 0.059 0.000 0.781 173 S HN 0.486 nan 8.310 nan 0.000 0.521 174 L N 0.799 122.106 121.223 0.140 0.000 2.079 174 L HA 0.076 4.418 4.340 0.004 0.000 0.210 174 L C 2.412 179.537 176.870 0.426 0.000 1.081 174 L CA 1.297 56.249 54.840 0.187 0.000 0.752 174 L CB -0.385 41.702 42.059 0.047 0.000 0.896 174 L HN 0.373 nan 8.230 nan 0.000 0.433 175 I N -0.441 120.395 120.570 0.444 0.000 3.291 175 I HA -0.193 3.979 4.170 0.004 0.000 0.279 175 I C 2.420 178.762 176.117 0.375 0.000 1.294 175 I CA 0.643 62.248 61.300 0.509 0.000 1.428 175 I CB 0.082 38.229 38.000 0.246 0.000 1.070 175 I HN 0.336 nan 8.210 nan 0.000 0.478 176 S N -0.637 115.204 115.700 0.234 0.000 2.383 176 S HA -0.154 4.319 4.470 0.004 0.000 0.229 176 S C 1.736 176.343 174.600 0.010 0.000 1.030 176 S CA 1.509 59.766 58.200 0.096 0.000 1.002 176 S CB -0.469 62.765 63.200 0.056 0.000 0.829 176 S HN 0.403 nan 8.310 nan 0.000 0.467 177 S N 0.722 116.367 115.700 -0.091 0.000 2.671 177 S HA 0.385 4.858 4.470 0.004 0.000 0.220 177 S C -0.646 173.566 174.600 -0.646 0.000 0.951 177 S CA -0.295 57.668 58.200 -0.395 0.000 0.932 177 S CB -0.354 62.514 63.200 -0.554 0.000 0.777 177 S HN 0.527 nan 8.310 nan 0.000 0.508 178 F N 1.807 121.771 119.950 0.024 0.000 2.531 178 F HA 0.349 4.878 4.527 0.003 0.000 0.333 178 F C -1.885 173.877 175.800 -0.063 0.000 1.292 178 F CA -2.341 55.646 58.000 -0.021 0.000 1.184 178 F CB 1.161 40.135 39.000 -0.043 0.000 1.426 178 F HN -0.026 nan 8.300 nan 0.000 0.559 179 P HA -0.130 nan 4.420 nan 0.000 0.220 179 P C 1.589 178.888 177.300 -0.001 0.000 1.148 179 P CA 1.315 64.420 63.100 0.009 0.000 0.803 179 P CB 0.532 32.225 31.700 -0.013 0.000 0.782 180 L N -1.296 119.932 121.223 0.008 0.000 2.156 180 L HA -0.070 4.272 4.340 0.004 0.000 0.208 180 L C 2.774 179.613 176.870 -0.052 0.000 1.095 180 L CA 0.912 55.741 54.840 -0.018 0.000 0.770 180 L CB -0.884 41.168 42.059 -0.011 0.000 0.914 180 L HN -0.114 nan 8.230 nan 0.000 0.439 181 L N -0.285 120.896 121.223 -0.069 0.000 2.056 181 L HA -0.186 4.156 4.340 0.004 0.000 0.207 181 L C 2.607 179.384 176.870 -0.154 0.000 1.078 181 L CA 1.304 56.036 54.840 -0.181 0.000 0.749 181 L CB -0.437 41.397 42.059 -0.375 0.000 0.901 181 L HN 0.183 nan 8.230 nan 0.000 0.433 182 K N 0.193 120.537 120.400 -0.093 0.000 2.063 182 K HA -0.192 4.130 4.320 0.004 0.000 0.208 182 K C 2.199 178.757 176.600 -0.070 0.000 1.048 182 K CA 1.618 57.860 56.287 -0.075 0.000 0.928 182 K CB -0.286 32.195 32.500 -0.032 0.000 0.713 182 K HN 0.305 nan 8.250 nan 0.000 0.442 183 A N 0.990 123.774 122.820 -0.059 0.000 1.929 183 A HA -0.103 4.219 4.320 0.004 0.000 0.216 183 A C 2.068 179.612 177.584 -0.067 0.000 1.176 183 A CA 0.885 52.890 52.037 -0.053 0.000 0.628 183 A CB -0.463 18.510 19.000 -0.045 0.000 0.816 183 A HN 0.232 nan 8.150 nan 0.000 0.444 184 L N 0.335 121.507 121.223 -0.084 0.000 2.012 184 L HA -0.189 4.153 4.340 0.004 0.000 0.210 184 L C 2.328 179.159 176.870 -0.065 0.000 1.073 184 L CA 2.716 57.502 54.840 -0.090 0.000 0.748 184 L CB -0.526 41.470 42.059 -0.105 0.000 0.891 184 L HN 0.476 nan 8.230 nan 0.000 0.431 185 K N -1.459 118.889 120.400 -0.088 0.000 2.032 185 K HA -0.194 4.129 4.320 0.004 0.000 0.209 185 K C 1.861 178.464 176.600 0.004 0.000 1.048 185 K CA 2.075 58.319 56.287 -0.072 0.000 0.927 185 K CB -0.264 32.127 32.500 -0.183 0.000 0.712 185 K HN 0.437 nan 8.250 nan 0.000 0.441 186 T N 0.853 115.398 114.554 -0.016 0.000 2.708 186 T HA -0.092 4.260 4.350 0.004 0.000 0.266 186 T C 1.891 176.610 174.700 0.032 0.000 1.037 186 T CA 1.187 63.297 62.100 0.016 0.000 1.146 186 T CB -0.155 68.710 68.868 -0.004 0.000 0.865 186 T HN 0.310 nan 8.240 nan 0.000 0.435 187 R N 0.347 120.848 120.500 0.002 0.000 2.082 187 R HA -0.046 4.296 4.340 0.004 0.000 0.234 187 R C 2.436 178.762 176.300 0.044 0.000 1.136 187 R CA 1.274 57.373 56.100 -0.003 0.000 0.935 187 R CB -0.484 29.774 30.300 -0.070 0.000 0.842 187 R HN 0.297 nan 8.270 nan 0.000 0.430 188 I N 0.840 121.449 120.570 0.066 0.000 2.226 188 I HA -0.200 3.972 4.170 0.004 0.000 0.245 188 I C 2.191 178.404 176.117 0.158 0.000 1.100 188 I CA 1.375 62.751 61.300 0.126 0.000 1.374 188 I CB -1.220 36.864 38.000 0.141 0.000 1.057 188 I HN 0.077 nan 8.210 nan 0.000 0.413 189 S N 1.450 117.263 115.700 0.189 0.000 2.419 189 S HA -0.143 4.329 4.470 0.004 0.000 0.235 189 S C 1.554 176.225 174.600 0.120 0.000 1.019 189 S CA 1.100 59.425 58.200 0.209 0.000 0.982 189 S CB -0.309 63.060 63.200 0.281 0.000 0.789 189 S HN 0.489 nan 8.310 nan 0.000 0.490 190 N N 1.002 119.756 118.700 0.090 0.000 2.467 190 N HA 0.159 4.902 4.740 0.004 0.000 0.184 190 N C 0.042 175.584 175.510 0.053 0.000 1.106 190 N CA 0.120 53.206 53.050 0.060 0.000 0.892 190 N CB -0.264 38.250 38.487 0.046 0.000 0.969 190 N HN 0.400 nan 8.380 nan 0.000 0.454 191 L N 2.266 123.528 121.223 0.066 0.000 2.499 191 L HA 0.027 4.369 4.340 0.004 0.000 0.273 191 L C -0.864 176.025 176.870 0.031 0.000 1.195 191 L CA -1.095 53.777 54.840 0.054 0.000 0.882 191 L CB 0.240 42.340 42.059 0.068 0.000 1.133 191 L HN -0.109 nan 8.230 nan 0.000 0.483 192 P HA -0.225 nan 4.420 nan 0.000 0.216 192 P C 1.587 178.884 177.300 -0.006 0.000 1.157 192 P CA 1.916 65.019 63.100 0.005 0.000 0.880 192 P CB -0.150 31.550 31.700 -0.000 0.000 0.791 193 T N -2.849 111.696 114.554 -0.015 0.000 2.746 193 T HA -0.100 4.252 4.350 0.004 0.000 0.267 193 T C 1.877 176.557 174.700 -0.034 0.000 1.039 193 T CA 1.530 63.609 62.100 -0.035 0.000 1.142 193 T CB -1.486 67.348 68.868 -0.057 0.000 0.866 193 T HN -0.088 nan 8.240 nan 0.000 0.444 194 V N 1.795 121.697 119.914 -0.021 0.000 2.379 194 V HA -0.055 4.068 4.120 0.004 0.000 0.245 194 V C 2.805 178.889 176.094 -0.017 0.000 1.044 194 V CA 1.807 64.092 62.300 -0.026 0.000 1.036 194 V CB -0.763 31.089 31.823 0.048 0.000 0.664 194 V HN 0.503 nan 8.190 nan 0.000 0.453 195 K N 0.627 121.030 120.400 0.004 0.000 2.044 195 K HA -0.296 4.027 4.320 0.004 0.000 0.210 195 K C 2.294 178.876 176.600 -0.030 0.000 1.049 195 K CA 2.185 58.470 56.287 -0.003 0.000 0.927 195 K CB -0.189 32.317 32.500 0.010 0.000 0.713 195 K HN 0.386 nan 8.250 nan 0.000 0.443 196 K N -0.408 119.979 120.400 -0.022 0.000 2.057 196 K HA -0.164 4.158 4.320 0.004 0.000 0.206 196 K C 2.008 178.584 176.600 -0.040 0.000 1.050 196 K CA 1.382 57.651 56.287 -0.031 0.000 0.935 196 K CB -0.241 32.246 32.500 -0.021 0.000 0.715 196 K HN 0.145 nan 8.250 nan 0.000 0.439 197 F N 1.429 121.252 119.950 -0.213 0.000 2.269 197 F HA -0.086 4.444 4.527 0.004 0.000 0.301 197 F C 1.468 177.065 175.800 -0.337 0.000 1.082 197 F CA 1.135 58.957 58.000 -0.297 0.000 1.360 197 F CB 0.066 38.808 39.000 -0.429 0.000 1.041 197 F HN -0.014 nan 8.300 nan 0.000 0.512 198 L N -0.506 120.542 121.223 -0.292 0.000 2.341 198 L HA -0.028 4.314 4.340 0.004 0.000 0.214 198 L C 1.093 177.815 176.870 -0.246 0.000 1.115 198 L CA 0.244 54.875 54.840 -0.348 0.000 0.820 198 L CB -0.482 41.443 42.059 -0.223 0.000 0.944 198 L HN 0.064 nan 8.230 nan 0.000 0.452 199 Q N 0.379 120.070 119.800 -0.182 0.000 2.417 199 Q HA 0.163 4.506 4.340 0.004 0.000 0.241 199 Q C -2.030 173.882 176.000 -0.146 0.000 1.008 199 Q CA -1.963 53.765 55.803 -0.126 0.000 0.901 199 Q CB 0.256 28.944 28.738 -0.085 0.000 1.259 199 Q HN -0.044 nan 8.270 nan 0.000 0.489 200 P HA -0.066 nan 4.420 nan 0.000 0.266 200 P C 0.331 177.572 177.300 -0.100 0.000 1.193 200 P CA 0.910 63.952 63.100 -0.096 0.000 0.770 200 P CB 0.294 31.957 31.700 -0.062 0.000 0.836 201 G N 0.811 109.551 108.800 -0.100 0.000 2.179 201 G HA2 -0.254 3.708 3.960 0.004 0.000 0.260 201 G HA3 -0.254 3.708 3.960 0.004 0.000 0.260 201 G C 0.472 175.313 174.900 -0.098 0.000 0.977 201 G CA 0.398 45.449 45.100 -0.082 0.000 0.641 201 G HN 0.881 nan 8.290 nan 0.000 0.533 202 S N 0.108 115.715 115.700 -0.155 0.000 2.626 202 S HA 0.575 5.048 4.470 0.004 0.000 0.257 202 S C -0.766 173.747 174.600 -0.144 0.000 1.288 202 S CA -0.218 57.879 58.200 -0.172 0.000 0.980 202 S CB 1.212 64.224 63.200 -0.312 0.000 0.975 202 S HN 0.003 nan 8.310 nan 0.000 0.577 203 P HA 0.115 nan 4.420 nan 0.000 0.242 203 P C 0.242 177.583 177.300 0.067 0.000 1.197 203 P CA 0.177 63.347 63.100 0.117 0.000 0.765 203 P CB -0.024 31.875 31.700 0.332 0.000 0.936 204 R N 1.592 121.846 120.500 -0.409 0.000 2.504 204 R HA 0.003 4.346 4.340 0.004 0.000 0.291 204 R C 0.116 176.338 176.300 -0.131 0.000 0.974 204 R CA 0.505 56.311 56.100 -0.490 0.000 1.077 204 R CB 0.219 29.877 30.300 -1.070 0.000 0.926 204 R HN -0.096 nan 8.270 nan 0.000 0.407 205 K N 5.637 126.058 120.400 0.035 0.000 2.110 205 K HA 0.403 4.725 4.320 0.004 0.000 0.263 205 K C -2.224 174.379 176.600 0.006 0.000 0.975 205 K CA -2.053 54.249 56.287 0.026 0.000 0.895 205 K CB 1.368 33.916 32.500 0.080 0.000 1.060 205 K HN 0.500 nan 8.250 nan 0.000 0.448 206 P HA 0.272 nan 4.420 nan 0.000 0.277 206 P C -2.577 174.682 177.300 -0.067 0.000 1.271 206 P CA -1.551 61.521 63.100 -0.046 0.000 0.795 206 P CB -0.651 31.006 31.700 -0.072 0.000 1.101 207 P HA 0.155 nan 4.420 nan 0.000 0.269 207 P C -2.202 175.029 177.300 -0.115 0.000 1.209 207 P CA -1.021 62.036 63.100 -0.072 0.000 0.776 207 P CB -1.422 30.264 31.700 -0.024 0.000 0.876 208 P HA 0.109 nan 4.420 nan 0.000 0.271 208 P C -0.618 176.659 177.300 -0.039 0.000 1.216 208 P CA 0.153 63.194 63.100 -0.098 0.000 0.771 208 P CB 0.468 32.182 31.700 0.023 0.000 0.864 209 D N 0.708 121.109 120.400 0.002 0.000 2.569 209 D HA 0.140 4.783 4.640 0.004 0.000 0.266 209 D C 0.901 177.208 176.300 0.012 0.000 1.164 209 D CA -0.668 53.332 54.000 -0.000 0.000 1.071 209 D CB 0.439 41.239 40.800 0.000 0.000 1.183 209 D HN 0.281 nan 8.370 nan 0.000 0.613 210 E N -0.763 119.434 120.200 -0.005 0.000 2.150 210 E HA -0.053 4.299 4.350 0.004 0.000 0.193 210 E C 1.947 178.549 176.600 0.004 0.000 0.985 210 E CA 0.609 57.002 56.400 -0.012 0.000 0.814 210 E CB -0.109 29.584 29.700 -0.012 0.000 0.752 210 E HN 0.442 nan 8.360 nan 0.000 0.466 211 I N 0.176 120.759 120.570 0.022 0.000 2.252 211 I HA -0.267 3.905 4.170 0.004 0.000 0.245 211 I C 2.356 178.491 176.117 0.030 0.000 1.102 211 I CA 1.072 62.387 61.300 0.024 0.000 1.385 211 I CB -0.301 37.715 38.000 0.027 0.000 1.064 211 I HN 0.136 nan 8.210 nan 0.000 0.414 212 Y N 1.470 121.731 120.300 -0.066 0.000 2.163 212 Y HA -0.227 4.326 4.550 0.004 0.000 0.288 212 Y C 2.554 178.387 175.900 -0.111 0.000 1.136 212 Y CA 1.617 59.666 58.100 -0.085 0.000 1.147 212 Y CB -0.156 38.257 38.460 -0.078 0.000 0.987 212 Y HN -0.176 nan 8.280 nan 0.000 0.509 213 V N 0.877 120.725 119.914 -0.109 0.000 2.282 213 V HA -0.376 3.747 4.120 0.004 0.000 0.249 213 V C 2.443 178.480 176.094 -0.095 0.000 1.057 213 V CA 2.393 64.531 62.300 -0.270 0.000 1.032 213 V CB -0.635 31.023 31.823 -0.274 0.000 0.645 213 V HN 0.374 nan 8.190 nan 0.000 0.447 214 R N -0.607 119.895 120.500 0.003 0.000 2.081 214 R HA -0.134 4.208 4.340 0.004 0.000 0.235 214 R C 2.461 178.764 176.300 0.005 0.000 1.131 214 R CA 1.933 58.091 56.100 0.097 0.000 0.960 214 R CB -0.627 29.697 30.300 0.039 0.000 0.856 214 R HN 0.540 nan 8.270 nan 0.000 0.436 215 T N 0.703 115.175 114.554 -0.137 0.000 2.652 215 T HA -0.124 4.228 4.350 0.004 0.000 0.267 215 T C 1.957 176.448 174.700 -0.348 0.000 1.039 215 T CA 1.442 63.414 62.100 -0.213 0.000 1.153 215 T CB -0.261 68.471 68.868 -0.227 0.000 0.863 215 T HN -0.006 nan 8.240 nan 0.000 0.428 216 V N 0.444 120.006 119.914 -0.586 0.000 2.380 216 V HA -0.229 3.893 4.120 0.004 0.000 0.251 216 V C 2.161 178.078 176.094 -0.295 0.000 1.063 216 V CA 1.659 63.541 62.300 -0.697 0.000 1.055 216 V CB -0.830 30.587 31.823 -0.676 0.000 0.657 216 V HN 0.472 nan 8.190 nan 0.000 0.455 217 Y N 1.008 121.283 120.300 -0.041 0.000 2.097 217 Y HA -0.220 4.332 4.550 0.004 0.000 0.282 217 Y C 2.572 178.456 175.900 -0.027 0.000 1.152 217 Y CA 1.831 59.956 58.100 0.041 0.000 1.136 217 Y CB -0.877 37.607 38.460 0.040 0.000 0.975 217 Y HN 0.311 nan 8.280 nan 0.000 0.498 218 N N 0.220 118.955 118.700 0.059 0.000 2.192 218 N HA -0.177 4.565 4.740 0.004 0.000 0.188 218 N C 1.622 177.058 175.510 -0.123 0.000 1.013 218 N CA 1.496 54.532 53.050 -0.024 0.000 0.863 218 N CB -0.562 37.895 38.487 -0.048 0.000 0.990 218 N HN 0.380 nan 8.380 nan 0.000 0.430 219 I N -0.729 119.671 120.570 -0.283 0.000 3.444 219 I HA -0.028 4.144 4.170 0.004 0.000 0.287 219 I C -0.177 175.384 176.117 -0.926 0.000 1.302 219 I CA 0.410 61.406 61.300 -0.507 0.000 1.368 219 I CB -0.181 37.531 38.000 -0.481 0.000 1.048 219 I HN -0.099 nan 8.210 nan 0.000 0.487 220 F N 0.000 119.958 119.950 0.013 0.000 2.286 220 F HA 0.000 4.529 4.527 0.004 0.000 0.279 220 F CA 0.000 58.023 58.000 0.038 0.000 1.383 220 F CB 0.000 39.013 39.000 0.021 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574