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 1qhl_1_A DATA FIRST_RESID 4 DATA SEQUENCE RGKFRSLTLI NWNGFFARTF DLDELVTTLS GGNGAGKSTT MAAFVTALIP DATA SEQUENCE DLTLLXXXXX XXXXXXXXXX XXXLHGKLKA GVCYSMLDTI NSRHQRVVVG DATA SEQUENCE VRLQQVAGRD RKVDIKPFAI QGLPMSVQPT QLVTETLNER QARVLPLNEL DATA SEQUENCE KDKLEAMEGV QFKQFNSITD YHSLMFDLGI IARRLRSASD RSKFYRLIEA DATA SEQUENCE SLYGGISSAI TRSLRDYLLP EN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.259 176.300 -0.068 0.000 0.893 4 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 4 R CB 0.000 30.284 30.300 -0.026 0.000 0.687 5 G N 1.175 109.945 108.800 -0.049 0.000 2.616 5 G HA2 0.344 4.306 3.960 0.002 0.000 0.268 5 G HA3 0.344 4.306 3.960 0.002 0.000 0.268 5 G C -0.966 173.920 174.900 -0.024 0.000 1.213 5 G CA -0.112 44.955 45.100 -0.055 0.000 0.926 5 G HN 0.191 nan 8.290 nan 0.000 0.523 6 K N 0.070 120.458 120.400 -0.020 0.000 2.502 6 K HA 0.256 4.577 4.320 0.002 0.000 0.254 6 K C -1.614 175.023 176.600 0.061 0.000 0.947 6 K CA -0.769 55.530 56.287 0.020 0.000 0.834 6 K CB 1.652 34.139 32.500 -0.022 0.000 1.112 6 K HN 0.355 nan 8.250 nan 0.000 0.427 7 F N 4.393 124.342 119.950 -0.000 0.000 2.445 7 F HA 0.196 4.724 4.527 0.001 0.000 0.359 7 F C 1.267 177.080 175.800 0.021 0.000 1.101 7 F CA 0.170 58.183 58.000 0.022 0.000 1.177 7 F CB 0.619 39.637 39.000 0.031 0.000 1.110 7 F HN 0.523 nan 8.300 nan 0.000 0.522 8 R N 2.373 122.588 120.500 -0.475 0.000 2.074 8 R HA 0.186 4.527 4.340 0.002 0.000 0.218 8 R C -0.073 176.073 176.300 -0.258 0.000 1.137 8 R CA 0.943 56.888 56.100 -0.258 0.000 0.998 8 R CB -0.025 30.158 30.300 -0.195 0.000 0.895 8 R HN 0.685 nan 8.270 nan 0.000 0.442 9 S N -0.928 114.447 115.700 -0.542 0.000 2.611 9 S HA 0.279 4.750 4.470 0.002 0.000 0.270 9 S C -1.570 172.980 174.600 -0.083 0.000 1.131 9 S CA -1.090 57.018 58.200 -0.153 0.000 0.826 9 S CB 1.172 64.359 63.200 -0.022 0.000 1.095 9 S HN 0.088 nan 8.310 nan 0.000 0.461 10 L N 1.806 123.174 121.223 0.241 0.000 2.313 10 L HA 0.708 5.049 4.340 0.002 0.000 0.283 10 L C -1.125 175.886 176.870 0.235 0.000 1.013 10 L CA -0.145 54.861 54.840 0.277 0.000 0.816 10 L CB 1.671 43.923 42.059 0.321 0.000 1.236 10 L HN 1.028 nan 8.230 nan 0.000 0.419 11 T N 6.011 120.650 114.554 0.143 0.000 2.812 11 T HA 0.516 4.867 4.350 0.002 0.000 0.282 11 T C -0.297 174.465 174.700 0.104 0.000 0.990 11 T CA -0.395 61.774 62.100 0.116 0.000 0.960 11 T CB 1.381 70.295 68.868 0.077 0.000 0.948 11 T HN 0.379 nan 8.240 nan 0.000 0.438 12 L N 4.437 125.707 121.223 0.079 0.000 2.313 12 L HA 0.602 4.943 4.340 0.002 0.000 0.283 12 L C -0.713 176.298 176.870 0.235 0.000 1.013 12 L CA -1.100 53.775 54.840 0.058 0.000 0.816 12 L CB 1.339 43.285 42.059 -0.189 0.000 1.236 12 L HN 0.404 nan 8.230 nan 0.000 0.419 13 I N 3.765 124.577 120.570 0.403 0.000 2.418 13 I HA 0.258 4.429 4.170 0.002 0.000 0.287 13 I C 0.531 176.785 176.117 0.229 0.000 1.008 13 I CA -0.265 61.149 61.300 0.189 0.000 1.104 13 I CB 1.163 39.279 38.000 0.195 0.000 1.264 13 I HN 0.714 nan 8.210 nan 0.000 0.438 14 N N 4.109 122.818 118.700 0.015 0.000 2.741 14 N HA -0.228 4.513 4.740 0.002 0.000 0.250 14 N C -0.959 174.679 175.510 0.213 0.000 1.115 14 N CA 0.613 53.742 53.050 0.131 0.000 0.724 14 N CB -0.814 37.715 38.487 0.070 0.000 1.090 14 N HN 0.531 nan 8.380 nan 0.000 0.558 15 W N 0.823 122.224 121.300 0.168 0.000 2.215 15 W HA 0.392 5.053 4.660 0.002 0.000 0.342 15 W C 1.222 177.871 176.519 0.217 0.000 1.237 15 W CA -0.353 57.110 57.345 0.197 0.000 1.283 15 W CB 0.205 29.821 29.460 0.260 0.000 1.131 15 W HN 0.087 nan 8.180 nan 0.000 0.606 16 N N 1.279 120.200 118.700 0.368 0.000 2.423 16 N HA 0.217 4.959 4.740 0.002 0.000 0.275 16 N C 0.771 176.417 175.510 0.227 0.000 1.283 16 N CA 1.649 54.839 53.050 0.232 0.000 0.932 16 N CB 0.153 38.735 38.487 0.159 0.000 1.185 16 N HN 0.667 nan 8.380 nan 0.000 0.483 17 G N 2.557 111.395 108.800 0.064 0.000 2.253 17 G HA2 -0.185 3.776 3.960 0.002 0.000 0.209 17 G HA3 -0.185 3.776 3.960 0.002 0.000 0.209 17 G C -0.222 174.276 174.900 -0.668 0.000 0.997 17 G CA -0.185 44.733 45.100 -0.304 0.000 0.640 17 G HN 0.465 nan 8.290 nan 0.000 0.496 18 F N 0.248 120.346 119.950 0.246 0.000 2.771 18 F HA 0.584 5.113 4.527 0.002 0.000 0.365 18 F C 0.643 176.600 175.800 0.262 0.000 1.169 18 F CA -1.105 57.033 58.000 0.229 0.000 1.093 18 F CB 0.861 39.992 39.000 0.217 0.000 1.363 18 F HN -0.017 nan 8.300 nan 0.000 0.496 19 F N 2.433 122.521 119.950 0.229 0.000 2.186 19 F HA 0.370 4.899 4.527 0.002 0.000 0.299 19 F C 0.888 176.817 175.800 0.215 0.000 1.090 19 F CA 0.925 59.042 58.000 0.195 0.000 1.307 19 F CB 0.231 39.298 39.000 0.112 0.000 1.019 19 F HN 0.325 nan 8.300 nan 0.000 0.489 20 A N 0.563 123.448 122.820 0.108 0.000 2.550 20 A HA 0.664 4.985 4.320 0.002 0.000 0.282 20 A C -1.098 176.537 177.584 0.085 0.000 1.071 20 A CA -0.581 51.462 52.037 0.010 0.000 0.838 20 A CB 0.597 19.602 19.000 0.008 0.000 1.361 20 A HN 0.205 nan 8.150 nan 0.000 0.408 21 R N 0.982 121.514 120.500 0.053 0.000 2.533 21 R HA 0.727 5.069 4.340 0.002 0.000 0.288 21 R C -1.281 174.889 176.300 -0.216 0.000 1.039 21 R CA 0.160 56.202 56.100 -0.097 0.000 0.909 21 R CB 1.680 31.957 30.300 -0.038 0.000 1.195 21 R HN 0.511 nan 8.270 nan 0.000 0.438 22 T N 4.803 119.179 114.554 -0.297 0.000 2.829 22 T HA 0.589 4.940 4.350 0.002 0.000 0.280 22 T C -1.170 173.349 174.700 -0.301 0.000 0.999 22 T CA -0.205 61.797 62.100 -0.164 0.000 0.983 22 T CB 0.456 69.286 68.868 -0.064 0.000 0.968 22 T HN 0.315 nan 8.240 nan 0.000 0.446 23 F N 2.782 122.728 119.950 -0.006 0.000 2.477 23 F HA 0.383 4.911 4.527 0.002 0.000 0.335 23 F C 0.553 176.392 175.800 0.066 0.000 1.130 23 F CA -1.514 56.490 58.000 0.006 0.000 0.948 23 F CB 1.156 40.133 39.000 -0.037 0.000 1.154 23 F HN 0.525 nan 8.300 nan 0.000 0.439 24 D N 1.633 122.162 120.400 0.214 0.000 2.433 24 D HA 0.145 4.786 4.640 0.002 0.000 0.255 24 D C 1.400 177.845 176.300 0.242 0.000 1.226 24 D CA -0.560 53.561 54.000 0.203 0.000 1.015 24 D CB 0.647 41.515 40.800 0.113 0.000 1.091 24 D HN 0.509 nan 8.370 nan 0.000 0.527 25 L N -0.336 121.050 121.223 0.272 0.000 1.991 25 L HA -0.265 4.076 4.340 0.002 0.000 0.221 25 L C 1.628 178.509 176.870 0.019 0.000 1.079 25 L CA 2.144 57.069 54.840 0.141 0.000 0.778 25 L CB -0.395 41.748 42.059 0.139 0.000 0.893 25 L HN 0.463 nan 8.230 nan 0.000 0.437 26 D N -0.544 119.878 120.400 0.038 0.000 2.123 26 D HA -0.218 4.423 4.640 0.002 0.000 0.196 26 D C 2.003 178.313 176.300 0.016 0.000 0.992 26 D CA 1.599 55.605 54.000 0.010 0.000 0.833 26 D CB -0.131 40.681 40.800 0.020 0.000 0.954 26 D HN 0.542 nan 8.370 nan 0.000 0.455 27 E N 0.537 120.776 120.200 0.066 0.000 2.107 27 E HA -0.053 4.298 4.350 0.002 0.000 0.191 27 E C 2.339 178.989 176.600 0.082 0.000 0.982 27 E CA 0.042 56.511 56.400 0.114 0.000 0.809 27 E CB 0.036 29.852 29.700 0.193 0.000 0.756 27 E HN 0.189 nan 8.360 nan 0.000 0.459 28 L N 0.934 122.170 121.223 0.022 0.000 1.994 28 L HA -0.194 4.147 4.340 0.002 0.000 0.208 28 L C 2.385 179.097 176.870 -0.264 0.000 1.071 28 L CA 1.321 56.041 54.840 -0.200 0.000 0.745 28 L CB -0.257 41.651 42.059 -0.253 0.000 0.892 28 L HN 0.098 nan 8.230 nan 0.000 0.431 29 V N -0.764 119.018 119.914 -0.220 0.000 2.287 29 V HA -0.322 3.799 4.120 0.002 0.000 0.248 29 V C 2.559 178.563 176.094 -0.151 0.000 1.053 29 V CA 2.368 64.540 62.300 -0.214 0.000 1.027 29 V CB -0.902 30.820 31.823 -0.168 0.000 0.646 29 V HN 0.487 nan 8.190 nan 0.000 0.447 30 T N -0.406 114.093 114.554 -0.092 0.000 2.684 30 T HA -0.204 4.147 4.350 0.002 0.000 0.267 30 T C 1.989 176.654 174.700 -0.059 0.000 1.036 30 T CA 2.290 64.358 62.100 -0.054 0.000 1.148 30 T CB -0.334 68.527 68.868 -0.011 0.000 0.863 30 T HN 0.595 nan 8.240 nan 0.000 0.436 31 T N 2.040 116.552 114.554 -0.070 0.000 2.746 31 T HA -0.013 4.338 4.350 0.002 0.000 0.267 31 T C 1.695 176.309 174.700 -0.145 0.000 1.039 31 T CA 0.711 62.760 62.100 -0.084 0.000 1.142 31 T CB -0.248 68.540 68.868 -0.133 0.000 0.866 31 T HN 0.091 nan 8.240 nan 0.000 0.444 32 L N 0.870 121.961 121.223 -0.220 0.000 2.291 32 L HA 0.160 4.501 4.340 0.002 0.000 0.214 32 L C 2.471 179.242 176.870 -0.166 0.000 1.120 32 L CA 1.245 55.941 54.840 -0.240 0.000 0.799 32 L CB -0.942 40.910 42.059 -0.344 0.000 0.925 32 L HN 0.162 nan 8.230 nan 0.000 0.446 33 S N -1.171 114.453 115.700 -0.128 0.000 2.470 33 S HA 0.191 4.662 4.470 0.002 0.000 0.222 33 S C 1.281 175.852 174.600 -0.049 0.000 1.024 33 S CA 0.407 58.556 58.200 -0.086 0.000 0.931 33 S CB 0.097 63.247 63.200 -0.083 0.000 0.791 33 S HN 0.499 nan 8.310 nan 0.000 0.513 34 G N 0.725 109.501 108.800 -0.040 0.000 2.514 34 G HA2 0.474 4.435 3.960 0.002 0.000 0.245 34 G HA3 0.474 4.435 3.960 0.002 0.000 0.245 34 G C 0.447 175.347 174.900 -0.001 0.000 1.488 34 G CA -0.162 44.930 45.100 -0.014 0.000 1.063 34 G HN 0.464 nan 8.290 nan 0.000 0.557 35 G N -1.387 107.421 108.800 0.013 0.000 2.469 35 G HA2 -0.084 3.877 3.960 0.002 0.000 0.229 35 G HA3 -0.084 3.877 3.960 0.002 0.000 0.229 35 G C 0.615 175.532 174.900 0.029 0.000 1.222 35 G CA 0.270 45.385 45.100 0.024 0.000 0.861 35 G HN 0.618 nan 8.290 nan 0.000 0.538 36 N N 0.699 119.421 118.700 0.037 0.000 2.467 36 N HA 0.081 4.822 4.740 0.002 0.000 0.184 36 N C 1.904 177.449 175.510 0.060 0.000 1.106 36 N CA 0.179 53.258 53.050 0.049 0.000 0.892 36 N CB 0.057 38.573 38.487 0.049 0.000 0.969 36 N HN 0.673 nan 8.380 nan 0.000 0.454 37 G N 0.102 108.938 108.800 0.059 0.000 2.492 37 G HA2 0.007 3.968 3.960 0.002 0.000 0.308 37 G HA3 0.007 3.968 3.960 0.002 0.000 0.308 37 G C 1.055 176.010 174.900 0.091 0.000 1.323 37 G CA 0.255 45.397 45.100 0.071 0.000 1.132 37 G HN 0.253 nan 8.290 nan 0.000 0.630 38 A N -0.945 121.937 122.820 0.103 0.000 1.930 38 A HA 0.112 4.433 4.320 0.002 0.000 0.217 38 A C 2.642 180.342 177.584 0.194 0.000 1.175 38 A CA 2.265 54.383 52.037 0.134 0.000 0.627 38 A CB -1.072 18.000 19.000 0.121 0.000 0.815 38 A HN 1.101 nan 8.150 nan 0.000 0.443 39 G N -0.052 108.880 108.800 0.220 0.000 2.459 39 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 39 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 39 G C 1.661 176.674 174.900 0.188 0.000 1.183 39 G CA 1.280 46.603 45.100 0.372 0.000 0.776 39 G HN 0.590 nan 8.290 nan 0.000 0.552 40 K N 0.367 120.818 120.400 0.086 0.000 2.009 40 K HA -0.145 4.176 4.320 0.002 0.000 0.210 40 K C 2.684 179.259 176.600 -0.041 0.000 1.049 40 K CA 1.855 58.127 56.287 -0.026 0.000 0.929 40 K CB -0.454 32.040 32.500 -0.011 0.000 0.714 40 K HN 0.291 nan 8.250 nan 0.000 0.440 41 S N -0.420 115.304 115.700 0.041 0.000 2.382 41 S HA -0.125 4.346 4.470 0.002 0.000 0.228 41 S C 1.795 176.436 174.600 0.068 0.000 1.027 41 S CA 2.009 60.248 58.200 0.066 0.000 0.991 41 S CB -0.417 62.852 63.200 0.115 0.000 0.823 41 S HN 0.483 nan 8.310 nan 0.000 0.469 42 T N 0.961 115.580 114.554 0.110 0.000 2.857 42 T HA -0.018 4.333 4.350 0.002 0.000 0.266 42 T C 1.858 176.470 174.700 -0.147 0.000 1.048 42 T CA 1.690 63.875 62.100 0.143 0.000 1.139 42 T CB -0.635 68.462 68.868 0.381 0.000 0.874 42 T HN 0.489 nan 8.240 nan 0.000 0.455 43 T N 1.835 116.217 114.554 -0.287 0.000 2.821 43 T HA 0.077 4.428 4.350 0.002 0.000 0.267 43 T C 1.945 176.403 174.700 -0.403 0.000 1.046 43 T CA 0.814 62.580 62.100 -0.556 0.000 1.139 43 T CB -0.227 68.192 68.868 -0.747 0.000 0.871 43 T HN 0.257 nan 8.240 nan 0.000 0.454 44 M N 0.677 120.120 119.600 -0.262 0.000 2.175 44 M HA -0.027 4.454 4.480 0.002 0.000 0.264 44 M C 2.520 178.776 176.300 -0.075 0.000 1.063 44 M CA 1.333 56.526 55.300 -0.179 0.000 1.119 44 M CB -0.270 32.202 32.600 -0.214 0.000 1.377 44 M HN 0.320 nan 8.290 nan 0.000 0.415 45 A N 0.317 123.110 122.820 -0.045 0.000 1.883 45 A HA -0.135 4.186 4.320 0.002 0.000 0.217 45 A C 2.263 179.846 177.584 -0.002 0.000 1.186 45 A CA 2.062 54.148 52.037 0.081 0.000 0.624 45 A CB -1.164 17.986 19.000 0.250 0.000 0.822 45 A HN 0.608 nan 8.150 nan 0.000 0.444 46 A N -1.321 121.243 122.820 -0.427 0.000 1.902 46 A HA -0.052 4.269 4.320 0.002 0.000 0.217 46 A C 2.075 179.544 177.584 -0.192 0.000 1.181 46 A CA 1.698 53.339 52.037 -0.661 0.000 0.623 46 A CB -0.719 17.491 19.000 -1.317 0.000 0.818 46 A HN 0.706 nan 8.150 nan 0.000 0.443 47 F N 0.694 120.481 119.950 -0.271 0.000 2.075 47 F HA -0.134 4.394 4.527 0.001 0.000 0.297 47 F C 2.227 177.993 175.800 -0.057 0.000 1.113 47 F CA 2.023 59.931 58.000 -0.153 0.000 1.218 47 F CB -0.358 38.509 39.000 -0.221 0.000 0.984 47 F HN 0.016 nan 8.300 nan 0.000 0.472 48 V N -0.240 119.624 119.914 -0.083 0.000 2.515 48 V HA -0.275 3.847 4.120 0.002 0.000 0.250 48 V C 2.231 178.327 176.094 0.004 0.000 1.058 48 V CA 2.283 64.523 62.300 -0.101 0.000 1.064 48 V CB -1.103 30.719 31.823 -0.002 0.000 0.675 48 V HN 0.437 nan 8.190 nan 0.000 0.461 49 T N 0.293 114.890 114.554 0.071 0.000 2.904 49 T HA -0.047 4.304 4.350 0.002 0.000 0.267 49 T C 2.022 176.773 174.700 0.085 0.000 1.059 49 T CA 1.359 63.542 62.100 0.139 0.000 1.137 49 T CB -0.251 68.772 68.868 0.259 0.000 0.879 49 T HN 0.558 nan 8.240 nan 0.000 0.467 50 A N 0.840 123.670 122.820 0.017 0.000 1.968 50 A HA 0.194 4.515 4.320 0.002 0.000 0.217 50 A C 2.251 179.885 177.584 0.084 0.000 1.169 50 A CA 0.731 52.779 52.037 0.019 0.000 0.638 50 A CB -0.577 18.411 19.000 -0.021 0.000 0.812 50 A HN 0.421 nan 8.150 nan 0.000 0.446 51 L N -0.921 120.278 121.223 -0.040 0.000 2.095 51 L HA 0.137 4.478 4.340 0.002 0.000 0.204 51 L C 0.115 177.183 176.870 0.331 0.000 1.080 51 L CA 1.141 56.012 54.840 0.053 0.000 0.759 51 L CB -0.001 41.956 42.059 -0.171 0.000 0.914 51 L HN 0.303 nan 8.230 nan 0.000 0.439 52 I N 0.983 121.724 120.570 0.285 0.000 2.782 52 I HA 0.176 4.347 4.170 0.002 0.000 0.279 52 I C -2.251 174.005 176.117 0.232 0.000 1.247 52 I CA -1.346 60.182 61.300 0.380 0.000 1.062 52 I CB 1.326 39.570 38.000 0.407 0.000 1.421 52 I HN -0.090 nan 8.210 nan 0.000 0.558 53 P HA 0.093 nan 4.420 nan 0.000 0.241 53 P C -0.709 176.604 177.300 0.023 0.000 1.760 53 P CA 0.314 63.429 63.100 0.025 0.000 1.081 53 P CB 0.200 31.816 31.700 -0.140 0.000 1.975 54 D N 2.133 122.570 120.400 0.060 0.000 2.358 54 D HA 0.131 4.772 4.640 0.002 0.000 0.253 54 D C 1.304 177.607 176.300 0.005 0.000 1.288 54 D CA -0.544 53.475 54.000 0.032 0.000 0.950 54 D CB 0.865 41.699 40.800 0.056 0.000 1.197 54 D HN -0.019 nan 8.370 nan 0.000 0.550 55 L N 1.755 122.980 121.223 0.003 0.000 2.450 55 L HA -0.144 4.197 4.340 0.002 0.000 0.225 55 L C 1.795 178.651 176.870 -0.024 0.000 1.145 55 L CA 1.046 55.884 54.840 -0.002 0.000 0.801 55 L CB -0.305 41.754 42.059 0.000 0.000 0.924 55 L HN 0.330 nan 8.230 nan 0.000 0.447 56 T N -0.739 113.793 114.554 -0.036 0.000 3.067 56 T HA 0.096 4.447 4.350 0.002 0.000 0.257 56 T C 1.772 176.410 174.700 -0.103 0.000 1.105 56 T CA 0.537 62.606 62.100 -0.052 0.000 1.104 56 T CB 0.183 69.029 68.868 -0.037 0.000 0.925 56 T HN 0.246 nan 8.240 nan 0.000 0.498 57 L N 0.534 121.662 121.223 -0.159 0.000 2.556 57 L HA 0.299 4.640 4.340 0.002 0.000 0.226 57 L C 0.346 176.896 176.870 -0.533 0.000 1.089 57 L CA -0.105 54.514 54.840 -0.369 0.000 0.864 57 L CB -0.124 41.681 42.059 -0.423 0.000 1.067 57 L HN 0.231 nan 8.230 nan 0.000 0.477 78 H N 0.393 119.456 119.070 -0.012 0.000 2.319 78 H HA -0.110 4.448 4.556 0.002 0.000 0.297 78 H C 1.680 176.997 175.328 -0.020 0.000 1.097 78 H CA 2.685 58.712 56.048 -0.035 0.000 1.285 78 H CB 0.016 29.766 29.762 -0.020 0.000 1.368 78 H HN 0.386 nan 8.280 nan 0.000 0.495 79 G N -0.764 108.101 108.800 0.108 0.000 2.679 79 G HA2 -0.161 3.800 3.960 0.002 0.000 0.212 79 G HA3 -0.161 3.800 3.960 0.002 0.000 0.212 79 G C 1.556 176.485 174.900 0.047 0.000 1.137 79 G CA 0.345 45.487 45.100 0.070 0.000 0.787 79 G HN 0.313 nan 8.290 nan 0.000 0.534 80 K N -0.746 119.689 120.400 0.058 0.000 2.365 80 K HA 0.294 4.615 4.320 0.002 0.000 0.197 80 K C 0.898 177.540 176.600 0.072 0.000 1.042 80 K CA 0.020 56.407 56.287 0.166 0.000 0.987 80 K CB 0.019 32.702 32.500 0.305 0.000 0.779 80 K HN 0.251 nan 8.250 nan 0.000 0.484 81 L N 0.047 121.156 121.223 -0.191 0.000 2.397 81 L HA 0.386 4.727 4.340 0.002 0.000 0.266 81 L C 0.114 176.867 176.870 -0.194 0.000 1.040 81 L CA -1.054 53.586 54.840 -0.335 0.000 0.800 81 L CB 0.970 42.712 42.059 -0.528 0.000 1.324 81 L HN -0.163 nan 8.230 nan 0.000 0.469 82 K N 0.095 120.396 120.400 -0.164 0.000 2.350 82 K HA 0.642 4.963 4.320 0.002 0.000 0.241 82 K C -0.846 175.693 176.600 -0.103 0.000 0.994 82 K CA -0.868 55.373 56.287 -0.078 0.000 0.839 82 K CB 2.061 34.583 32.500 0.035 0.000 1.244 82 K HN 0.631 nan 8.250 nan 0.000 0.443 83 A N 0.634 123.417 122.820 -0.062 0.000 2.531 83 A HA 0.469 4.791 4.320 0.002 0.000 0.236 83 A C 0.775 178.345 177.584 -0.023 0.000 1.062 83 A CA 1.352 53.360 52.037 -0.048 0.000 0.760 83 A CB -0.597 18.394 19.000 -0.015 0.000 0.995 83 A HN 0.884 nan 8.150 nan 0.000 0.501 84 G N -0.332 108.448 108.800 -0.033 0.000 2.512 84 G HA2 0.105 4.066 3.960 0.002 0.000 0.210 84 G HA3 0.105 4.066 3.960 0.002 0.000 0.210 84 G C -0.361 174.506 174.900 -0.054 0.000 1.295 84 G CA -0.434 44.656 45.100 -0.018 0.000 0.934 84 G HN 1.632 nan 8.290 nan 0.000 0.554 85 V N 0.225 120.118 119.914 -0.035 0.000 2.530 85 V HA 0.484 4.605 4.120 0.002 0.000 0.282 85 V C 0.773 176.799 176.094 -0.113 0.000 1.048 85 V CA 0.118 62.357 62.300 -0.102 0.000 0.997 85 V CB 0.444 32.236 31.823 -0.052 0.000 0.987 85 V HN 1.037 nan 8.190 nan 0.000 0.477 86 C N 4.389 123.538 119.300 -0.250 0.000 2.802 86 C HA 0.798 5.259 4.460 0.002 0.000 0.307 86 C C -0.802 174.032 174.990 -0.261 0.000 1.222 86 C CA -1.180 57.723 59.018 -0.192 0.000 1.580 86 C CB 1.314 28.835 27.740 -0.365 0.000 2.119 86 C HN 0.773 nan 8.230 nan 0.000 0.479 87 Y N 0.131 120.554 120.300 0.206 0.000 2.553 87 Y HA 0.641 5.191 4.550 0.002 0.000 0.347 87 Y C 0.139 176.336 175.900 0.495 0.000 1.019 87 Y CA -0.400 57.889 58.100 0.315 0.000 1.032 87 Y CB 2.068 40.685 38.460 0.261 0.000 1.284 87 Y HN 0.623 nan 8.280 nan 0.000 0.466 88 S N 3.576 119.622 115.700 0.576 0.000 2.733 88 S HA 0.758 5.229 4.470 0.002 0.000 0.294 88 S C -1.346 173.397 174.600 0.238 0.000 1.149 88 S CA -0.496 57.934 58.200 0.383 0.000 1.034 88 S CB 0.157 63.588 63.200 0.386 0.000 1.015 88 S HN 0.644 nan 8.310 nan 0.000 0.486 89 M N 4.494 124.197 119.600 0.171 0.000 2.464 89 M HA 0.522 5.003 4.480 0.002 0.000 0.308 89 M C -1.344 174.993 176.300 0.061 0.000 1.127 89 M CA -0.580 54.779 55.300 0.098 0.000 0.913 89 M CB 2.205 34.888 32.600 0.137 0.000 1.689 89 M HN 0.417 nan 8.290 nan 0.000 0.445 90 L N 2.135 123.369 121.223 0.019 0.000 2.276 90 L HA 0.404 4.745 4.340 0.002 0.000 0.286 90 L C -0.814 175.995 176.870 -0.101 0.000 1.024 90 L CA -0.597 54.234 54.840 -0.016 0.000 0.826 90 L CB 1.048 43.132 42.059 0.041 0.000 1.211 90 L HN 0.570 nan 8.230 nan 0.000 0.422 91 D N 2.021 122.297 120.400 -0.208 0.000 2.198 91 D HA 0.469 5.111 4.640 0.002 0.000 0.245 91 D C -0.575 175.540 176.300 -0.308 0.000 1.079 91 D CA 0.209 54.100 54.000 -0.182 0.000 0.854 91 D CB 1.770 42.487 40.800 -0.137 0.000 1.148 91 D HN 0.351 nan 8.370 nan 0.000 0.456 92 T N 2.702 117.150 114.554 -0.177 0.000 2.816 92 T HA 0.622 4.973 4.350 0.002 0.000 0.299 92 T C -0.989 173.664 174.700 -0.079 0.000 1.230 92 T CA -0.538 61.470 62.100 -0.154 0.000 1.007 92 T CB 0.826 69.636 68.868 -0.096 0.000 1.289 92 T HN 0.282 nan 8.240 nan 0.000 0.508 93 I N 3.542 124.074 120.570 -0.064 0.000 2.548 93 I HA 0.331 4.502 4.170 0.002 0.000 0.287 93 I C -0.433 175.642 176.117 -0.070 0.000 1.103 93 I CA -1.077 60.190 61.300 -0.056 0.000 1.049 93 I CB 2.023 39.986 38.000 -0.062 0.000 1.232 93 I HN 0.673 nan 8.210 nan 0.000 0.429 94 N N 3.390 122.051 118.700 -0.064 0.000 2.379 94 N HA 0.087 4.828 4.740 0.002 0.000 0.260 94 N C 0.989 176.423 175.510 -0.126 0.000 1.254 94 N CA -0.328 52.677 53.050 -0.074 0.000 0.958 94 N CB 0.491 38.944 38.487 -0.056 0.000 1.208 94 N HN 0.553 nan 8.380 nan 0.000 0.532 95 S N -1.080 114.556 115.700 -0.107 0.000 2.500 95 S HA -0.108 4.363 4.470 0.002 0.000 0.239 95 S C 1.483 176.041 174.600 -0.070 0.000 0.989 95 S CA 0.553 58.680 58.200 -0.121 0.000 0.951 95 S CB -0.338 62.822 63.200 -0.067 0.000 0.759 95 S HN 0.606 nan 8.310 nan 0.000 0.523 96 R N 0.011 120.496 120.500 -0.025 0.000 2.310 96 R HA 0.193 4.534 4.340 0.002 0.000 0.202 96 R C 0.021 176.423 176.300 0.170 0.000 0.933 96 R CA 0.304 56.443 56.100 0.065 0.000 1.054 96 R CB -0.280 30.036 30.300 0.027 0.000 0.985 96 R HN 0.542 nan 8.270 nan 0.000 0.489 97 H N -1.469 117.596 119.070 -0.009 0.000 3.049 97 H HA -0.177 4.380 4.556 0.002 0.000 0.250 97 H C -0.740 174.586 175.328 -0.004 0.000 1.219 97 H CA 0.598 56.644 56.048 -0.005 0.000 1.117 97 H CB -1.347 28.413 29.762 -0.004 0.000 1.251 97 H HN 0.374 nan 8.280 nan 0.000 0.338 98 Q N 0.741 120.575 119.800 0.056 0.000 2.257 98 Q HA 0.361 4.703 4.340 0.002 0.000 0.255 98 Q C 0.649 176.658 176.000 0.015 0.000 0.920 98 Q CA -0.524 55.302 55.803 0.039 0.000 0.927 98 Q CB 1.994 30.748 28.738 0.027 0.000 1.229 98 Q HN 0.151 nan 8.270 nan 0.000 0.433 99 R N 2.392 122.905 120.500 0.020 0.000 2.298 99 R HA 0.351 4.692 4.340 0.002 0.000 0.310 99 R C -1.392 174.918 176.300 0.017 0.000 1.068 99 R CA -0.090 56.016 56.100 0.008 0.000 0.957 99 R CB 0.491 30.798 30.300 0.013 0.000 1.003 99 R HN 0.399 nan 8.270 nan 0.000 0.454 100 V N 5.555 125.473 119.914 0.006 0.000 2.577 100 V HA 0.291 4.412 4.120 0.002 0.000 0.303 100 V C -0.472 175.635 176.094 0.020 0.000 1.042 100 V CA -0.831 61.484 62.300 0.025 0.000 0.872 100 V CB 2.090 33.920 31.823 0.013 0.000 0.998 100 V HN 0.486 nan 8.190 nan 0.000 0.423 101 V N 5.533 125.486 119.914 0.064 0.000 2.398 101 V HA 0.579 4.700 4.120 0.002 0.000 0.286 101 V C -0.220 175.922 176.094 0.081 0.000 1.026 101 V CA -0.538 61.803 62.300 0.068 0.000 0.868 101 V CB 1.852 33.750 31.823 0.125 0.000 0.982 101 V HN 0.576 nan 8.190 nan 0.000 0.443 102 V N 3.887 123.808 119.914 0.011 0.000 2.656 102 V HA 1.008 5.129 4.120 0.002 0.000 0.307 102 V C 0.377 176.383 176.094 -0.146 0.000 1.051 102 V CA 0.506 62.801 62.300 -0.007 0.000 0.893 102 V CB 1.816 33.646 31.823 0.011 0.000 0.999 102 V HN 1.096 nan 8.190 nan 0.000 0.426 103 G N 3.431 111.942 108.800 -0.482 0.000 2.570 103 G HA2 0.708 4.669 3.960 0.002 0.000 0.310 103 G HA3 0.708 4.669 3.960 0.002 0.000 0.310 103 G C -1.414 173.087 174.900 -0.664 0.000 1.266 103 G CA 0.188 44.961 45.100 -0.546 0.000 0.825 103 G HN 1.398 nan 8.290 nan 0.000 0.483 104 V N -2.715 117.079 119.914 -0.199 0.000 2.888 104 V HA 0.862 4.983 4.120 0.002 0.000 0.309 104 V C -0.721 175.555 176.094 0.303 0.000 1.114 104 V CA -1.247 61.085 62.300 0.052 0.000 0.940 104 V CB 1.942 33.761 31.823 -0.008 0.000 1.021 104 V HN 0.913 nan 8.190 nan 0.000 0.426 105 R N 4.009 124.639 120.500 0.217 0.000 2.255 105 R HA 0.607 4.948 4.340 0.002 0.000 0.326 105 R C -1.511 174.700 176.300 -0.148 0.000 0.986 105 R CA -0.594 55.394 56.100 -0.186 0.000 0.847 105 R CB 1.262 31.427 30.300 -0.226 0.000 1.111 105 R HN 0.815 nan 8.270 nan 0.000 0.452 106 L N 3.444 124.537 121.223 -0.217 0.000 2.334 106 L HA 0.562 4.903 4.340 0.002 0.000 0.273 106 L C -0.222 176.514 176.870 -0.224 0.000 1.013 106 L CA -0.759 53.964 54.840 -0.194 0.000 0.816 106 L CB 1.359 43.258 42.059 -0.267 0.000 1.278 106 L HN 0.619 nan 8.230 nan 0.000 0.431 107 Q N 0.861 120.563 119.800 -0.163 0.000 2.309 107 Q HA 0.333 4.674 4.340 0.002 0.000 0.273 107 Q C -1.303 174.642 176.000 -0.092 0.000 1.040 107 Q CA -0.530 55.193 55.803 -0.134 0.000 0.834 107 Q CB 3.073 31.754 28.738 -0.095 0.000 1.345 107 Q HN 0.546 nan 8.270 nan 0.000 0.414 108 Q N 1.743 121.491 119.800 -0.088 0.000 2.295 108 Q HA 0.326 4.667 4.340 0.002 0.000 0.259 108 Q C -0.477 175.539 176.000 0.027 0.000 0.976 108 Q CA -0.331 55.469 55.803 -0.005 0.000 0.923 108 Q CB 1.277 29.980 28.738 -0.057 0.000 1.185 108 Q HN 0.384 nan 8.270 nan 0.000 0.410 109 V N 1.550 121.493 119.914 0.048 0.000 3.336 109 V HA 0.362 4.484 4.120 0.002 0.000 0.304 109 V C 0.458 176.569 176.094 0.029 0.000 1.073 109 V CA -0.675 61.639 62.300 0.023 0.000 1.074 109 V CB 1.097 32.928 31.823 0.012 0.000 1.161 109 V HN 0.904 nan 8.190 nan 0.000 0.460 110 A N 0.892 123.720 122.820 0.013 0.000 2.425 110 A HA 0.533 4.854 4.320 0.002 0.000 0.242 110 A C 1.132 178.717 177.584 0.002 0.000 1.077 110 A CA 0.384 52.427 52.037 0.010 0.000 0.781 110 A CB -0.533 18.469 19.000 0.004 0.000 1.020 110 A HN 2.371 nan 8.150 nan 0.000 0.494 111 G N 1.157 109.956 108.800 -0.003 0.000 2.422 111 G HA2 -0.197 3.764 3.960 0.002 0.000 0.290 111 G HA3 -0.197 3.764 3.960 0.002 0.000 0.290 111 G C 0.246 175.126 174.900 -0.035 0.000 1.059 111 G CA 0.553 45.642 45.100 -0.018 0.000 1.242 111 G HN 0.975 nan 8.290 nan 0.000 0.520 112 R N -0.283 120.196 120.500 -0.035 0.000 2.983 112 R HA 0.413 4.754 4.340 0.002 0.000 0.241 112 R C 1.080 177.209 176.300 -0.285 0.000 1.202 112 R CA 0.125 56.173 56.100 -0.087 0.000 1.080 112 R CB 0.023 30.349 30.300 0.044 0.000 1.019 112 R HN 0.330 nan 8.270 nan 0.000 0.527 113 D N -0.511 119.464 120.400 -0.707 0.000 2.708 113 D HA -0.196 4.445 4.640 0.002 0.000 0.236 113 D C 0.212 176.178 176.300 -0.557 0.000 1.146 113 D CA 1.532 55.044 54.000 -0.812 0.000 0.662 113 D CB -0.262 40.376 40.800 -0.270 0.000 1.059 113 D HN 0.529 nan 8.370 nan 0.000 0.428 114 R N -1.338 118.799 120.500 -0.606 0.000 3.132 114 R HA 0.006 4.347 4.340 0.002 0.000 0.030 114 R C -0.395 175.853 176.300 -0.086 0.000 0.817 114 R CA -0.291 55.678 56.100 -0.218 0.000 3.060 114 R CB -0.038 30.179 30.300 -0.137 0.000 1.005 114 R HN -0.032 nan 8.270 nan 0.000 0.531 115 K N 2.280 122.640 120.400 -0.066 0.000 2.416 115 K HA 0.275 4.597 4.320 0.002 0.000 0.283 115 K C -1.146 175.499 176.600 0.075 0.000 1.037 115 K CA 0.308 56.598 56.287 0.005 0.000 0.995 115 K CB 1.349 33.846 32.500 -0.006 0.000 0.938 115 K HN -0.015 nan 8.250 nan 0.000 0.475 116 V N 3.716 123.658 119.914 0.046 0.000 2.569 116 V HA 0.063 4.184 4.120 0.002 0.000 0.301 116 V C -0.713 175.375 176.094 -0.009 0.000 1.044 116 V CA -1.025 61.288 62.300 0.023 0.000 0.874 116 V CB 1.901 33.730 31.823 0.009 0.000 1.002 116 V HN 0.760 nan 8.190 nan 0.000 0.424 117 D N 4.220 124.604 120.400 -0.026 0.000 2.177 117 D HA 0.671 5.312 4.640 0.002 0.000 0.247 117 D C -0.875 175.399 176.300 -0.043 0.000 1.063 117 D CA 0.007 53.989 54.000 -0.028 0.000 0.867 117 D CB 1.322 42.106 40.800 -0.027 0.000 1.168 117 D HN 0.399 nan 8.370 nan 0.000 0.445 118 I N 2.794 123.345 120.570 -0.031 0.000 2.499 118 I HA 0.324 4.495 4.170 0.002 0.000 0.288 118 I C -0.563 175.541 176.117 -0.022 0.000 1.048 118 I CA -0.743 60.538 61.300 -0.032 0.000 1.062 118 I CB 2.005 39.988 38.000 -0.027 0.000 1.238 118 I HN 0.251 nan 8.210 nan 0.000 0.426 119 K N 7.719 128.120 120.400 0.001 0.000 2.502 119 K HA 0.604 4.925 4.320 0.002 0.000 0.254 119 K C -2.776 173.864 176.600 0.066 0.000 0.947 119 K CA -1.690 54.617 56.287 0.033 0.000 0.834 119 K CB 1.818 34.360 32.500 0.069 0.000 1.112 119 K HN 0.115 nan 8.250 nan 0.000 0.427 120 P HA 0.276 nan 4.420 nan 0.000 0.277 120 P C -1.234 176.154 177.300 0.146 0.000 1.240 120 P CA -0.288 62.628 63.100 -0.306 0.000 0.798 120 P CB 0.363 31.476 31.700 -0.980 0.000 0.979 121 F N -1.057 118.951 119.950 0.096 0.000 2.686 121 F HA 0.877 5.406 4.527 0.002 0.000 0.311 121 F C -1.833 174.177 175.800 0.351 0.000 1.128 121 F CA -1.626 56.483 58.000 0.181 0.000 0.946 121 F CB 0.851 39.931 39.000 0.135 0.000 1.336 121 F HN 0.446 nan 8.300 nan 0.000 0.457 122 A N 1.861 124.971 122.820 0.483 0.000 2.486 122 A HA 0.856 5.177 4.320 0.002 0.000 0.300 122 A C -1.684 176.125 177.584 0.374 0.000 1.048 122 A CA -0.746 51.528 52.037 0.396 0.000 0.696 122 A CB 1.365 20.602 19.000 0.396 0.000 1.278 122 A HN 0.802 nan 8.150 nan 0.000 0.405 123 I N 1.299 122.083 120.570 0.357 0.000 2.466 123 I HA 0.415 4.586 4.170 0.002 0.000 0.289 123 I C -0.213 176.016 176.117 0.187 0.000 1.026 123 I CA -0.238 61.253 61.300 0.318 0.000 1.078 123 I CB 2.188 40.395 38.000 0.346 0.000 1.249 123 I HN 0.719 nan 8.210 nan 0.000 0.429 124 Q N 2.877 122.767 119.800 0.150 0.000 2.348 124 Q HA 0.562 4.903 4.340 0.002 0.000 0.271 124 Q C 0.689 176.739 176.000 0.082 0.000 1.067 124 Q CA -0.405 55.457 55.803 0.099 0.000 0.839 124 Q CB 2.184 30.972 28.738 0.083 0.000 1.354 124 Q HN 0.946 nan 8.270 nan 0.000 0.447 125 G N 1.098 109.935 108.800 0.060 0.000 2.155 125 G HA2 -0.276 3.685 3.960 0.002 0.000 0.257 125 G HA3 -0.276 3.685 3.960 0.002 0.000 0.257 125 G C -0.339 174.587 174.900 0.043 0.000 0.983 125 G CA 0.201 45.329 45.100 0.047 0.000 0.676 125 G HN 0.421 nan 8.290 nan 0.000 0.528 126 L N 2.043 123.295 121.223 0.049 0.000 2.418 126 L HA 0.539 4.880 4.340 0.002 0.000 0.274 126 L C -1.462 175.422 176.870 0.024 0.000 1.135 126 L CA -1.656 53.206 54.840 0.037 0.000 0.870 126 L CB 0.271 42.358 42.059 0.047 0.000 1.154 126 L HN -0.024 nan 8.230 nan 0.000 0.462 127 P HA 0.075 nan 4.420 nan 0.000 0.268 127 P C 0.744 178.049 177.300 0.008 0.000 1.205 127 P CA -0.300 62.806 63.100 0.011 0.000 0.771 127 P CB 0.506 32.209 31.700 0.006 0.000 0.858 128 M N 1.487 121.092 119.600 0.008 0.000 2.260 128 M HA -0.141 4.340 4.480 0.002 0.000 0.261 128 M C 1.752 178.053 176.300 0.001 0.000 1.066 128 M CA 1.949 57.252 55.300 0.005 0.000 1.082 128 M CB -1.685 30.919 32.600 0.008 0.000 1.388 128 M HN 0.469 nan 8.290 nan 0.000 0.419 129 S N -0.571 115.130 115.700 0.001 0.000 2.469 129 S HA -0.014 4.457 4.470 0.002 0.000 0.238 129 S C 0.816 175.413 174.600 -0.005 0.000 0.998 129 S CA 0.108 58.307 58.200 -0.002 0.000 0.957 129 S CB -0.727 62.472 63.200 -0.002 0.000 0.764 129 S HN 0.234 nan 8.310 nan 0.000 0.514 130 V N 2.547 122.458 119.914 -0.006 0.000 2.350 130 V HA 0.341 4.462 4.120 0.002 0.000 0.276 130 V C -0.114 175.974 176.094 -0.010 0.000 1.028 130 V CA -0.701 61.592 62.300 -0.011 0.000 0.860 130 V CB 1.077 32.892 31.823 -0.014 0.000 0.990 130 V HN 0.420 nan 8.190 nan 0.000 0.453 131 Q N 5.681 125.473 119.800 -0.013 0.000 2.230 131 Q HA 0.309 4.650 4.340 0.002 0.000 0.248 131 Q C -1.676 174.313 176.000 -0.019 0.000 0.915 131 Q CA -1.813 53.982 55.803 -0.013 0.000 0.900 131 Q CB 1.486 30.217 28.738 -0.012 0.000 1.229 131 Q HN 0.366 nan 8.270 nan 0.000 0.439 132 P HA -0.233 nan 4.420 nan 0.000 0.216 132 P C 1.043 178.318 177.300 -0.041 0.000 1.157 132 P CA 1.592 64.683 63.100 -0.016 0.000 0.880 132 P CB 0.135 31.839 31.700 0.007 0.000 0.791 133 T N -0.797 113.740 114.554 -0.028 0.000 2.684 133 T HA -0.208 4.143 4.350 0.002 0.000 0.267 133 T C 1.873 176.549 174.700 -0.041 0.000 1.036 133 T CA 1.653 63.733 62.100 -0.034 0.000 1.148 133 T CB -0.732 68.127 68.868 -0.016 0.000 0.863 133 T HN 0.145 nan 8.240 nan 0.000 0.436 134 Q N 0.413 120.195 119.800 -0.030 0.000 2.119 134 Q HA 0.119 4.460 4.340 0.002 0.000 0.201 134 Q C 2.213 178.181 176.000 -0.054 0.000 0.972 134 Q CA 0.678 56.464 55.803 -0.028 0.000 0.847 134 Q CB -0.585 28.142 28.738 -0.019 0.000 0.903 134 Q HN 0.388 nan 8.270 nan 0.000 0.433 135 L N -0.364 120.818 121.223 -0.069 0.000 1.978 135 L HA -0.205 4.137 4.340 0.002 0.000 0.218 135 L C 1.714 178.489 176.870 -0.160 0.000 1.075 135 L CA 1.659 56.438 54.840 -0.102 0.000 0.767 135 L CB -0.422 41.581 42.059 -0.093 0.000 0.890 135 L HN 0.141 nan 8.230 nan 0.000 0.434 136 V N -0.397 119.390 119.914 -0.211 0.000 3.573 136 V HA -0.035 4.086 4.120 0.002 0.000 0.270 136 V C 1.007 177.013 176.094 -0.146 0.000 1.221 136 V CA 0.922 63.033 62.300 -0.316 0.000 1.163 136 V CB -0.325 31.131 31.823 -0.611 0.000 0.847 136 V HN 0.697 nan 8.190 nan 0.000 0.468 137 T N -2.687 111.821 114.554 -0.076 0.000 2.930 137 T HA 0.629 4.980 4.350 0.002 0.000 0.290 137 T C -0.744 173.958 174.700 0.003 0.000 1.052 137 T CA -0.730 61.367 62.100 -0.004 0.000 1.017 137 T CB 2.851 71.738 68.868 0.032 0.000 1.137 137 T HN 0.144 nan 8.240 nan 0.000 0.511 138 E N 0.848 121.069 120.200 0.034 0.000 2.260 138 E HA 0.441 4.793 4.350 0.002 0.000 0.266 138 E C -1.253 175.372 176.600 0.042 0.000 0.887 138 E CA -0.832 55.583 56.400 0.024 0.000 0.777 138 E CB 1.638 31.349 29.700 0.017 0.000 1.205 138 E HN 0.869 nan 8.360 nan 0.000 0.414 139 T N 2.316 116.889 114.554 0.032 0.000 3.155 139 T HA 0.359 4.710 4.350 0.002 0.000 0.384 139 T C 0.321 175.033 174.700 0.021 0.000 1.351 139 T CA -0.716 61.405 62.100 0.035 0.000 1.198 139 T CB 0.040 68.933 68.868 0.041 0.000 1.106 139 T HN 0.256 nan 8.240 nan 0.000 0.564 140 L N 3.039 124.272 121.223 0.017 0.000 2.453 140 L HA 0.166 4.507 4.340 0.002 0.000 0.272 140 L C 1.813 178.689 176.870 0.009 0.000 1.182 140 L CA -0.168 54.678 54.840 0.010 0.000 0.858 140 L CB 0.152 42.216 42.059 0.008 0.000 1.120 140 L HN 0.564 nan 8.230 nan 0.000 0.474 141 N N 1.923 120.626 118.700 0.006 0.000 2.150 141 N HA -0.308 4.433 4.740 0.002 0.000 0.196 141 N C 1.651 177.163 175.510 0.004 0.000 0.982 141 N CA 2.291 55.344 53.050 0.005 0.000 0.896 141 N CB -0.045 38.444 38.487 0.003 0.000 1.077 141 N HN 0.640 nan 8.380 nan 0.000 0.621 142 E N 0.326 120.528 120.200 0.003 0.000 2.112 142 E HA -0.091 4.261 4.350 0.002 0.000 0.190 142 E C 0.608 177.209 176.600 0.001 0.000 0.979 142 E CA 0.323 56.723 56.400 0.001 0.000 0.814 142 E CB 0.151 29.851 29.700 0.000 0.000 0.762 142 E HN 0.119 nan 8.360 nan 0.000 0.460 143 R N 1.146 121.648 120.500 0.004 0.000 2.893 143 R HA 0.029 4.370 4.340 0.002 0.000 0.279 143 R C 0.380 176.684 176.300 0.006 0.000 1.076 143 R CA 0.165 56.268 56.100 0.005 0.000 1.203 143 R CB 0.228 30.534 30.300 0.010 0.000 1.137 143 R HN 0.179 nan 8.270 nan 0.000 0.541 144 Q N 0.667 120.470 119.800 0.004 0.000 2.257 144 Q HA 0.559 4.900 4.340 0.002 0.000 0.262 144 Q C -0.972 175.043 176.000 0.026 0.000 0.997 144 Q CA -0.875 54.927 55.803 -0.001 0.000 0.873 144 Q CB 1.664 30.384 28.738 -0.030 0.000 1.312 144 Q HN 0.694 nan 8.270 nan 0.000 0.450 145 A N 2.830 125.681 122.820 0.051 0.000 2.561 145 A HA 0.119 4.441 4.320 0.002 0.000 0.234 145 A C -0.185 177.499 177.584 0.167 0.000 1.055 145 A CA 0.431 52.549 52.037 0.135 0.000 0.756 145 A CB 0.074 19.230 19.000 0.259 0.000 0.986 145 A HN 0.792 nan 8.150 nan 0.000 0.505 146 R N 2.085 122.689 120.500 0.174 0.000 2.621 146 R HA 0.538 4.879 4.340 0.002 0.000 0.284 146 R C -1.768 174.635 176.300 0.171 0.000 0.998 146 R CA -0.634 55.570 56.100 0.172 0.000 0.895 146 R CB 1.666 32.022 30.300 0.094 0.000 1.195 146 R HN 0.493 nan 8.270 nan 0.000 0.450 147 V N 5.687 125.719 119.914 0.198 0.000 2.530 147 V HA 0.241 4.362 4.120 0.002 0.000 0.282 147 V C 0.547 176.722 176.094 0.134 0.000 1.048 147 V CA -0.533 61.863 62.300 0.160 0.000 0.997 147 V CB 1.114 33.046 31.823 0.182 0.000 0.987 147 V HN 0.634 nan 8.190 nan 0.000 0.477 148 L N 8.001 129.292 121.223 0.114 0.000 2.380 148 L HA 0.358 4.700 4.340 0.002 0.000 0.273 148 L C -1.917 175.039 176.870 0.143 0.000 1.138 148 L CA -1.470 53.416 54.840 0.077 0.000 0.832 148 L CB 0.878 42.934 42.059 -0.005 0.000 1.124 148 L HN 0.453 nan 8.230 nan 0.000 0.454 149 P HA 0.099 nan 4.420 nan 0.000 0.276 149 P C 0.892 178.227 177.300 0.059 0.000 1.261 149 P CA -0.575 62.561 63.100 0.061 0.000 0.800 149 P CB 1.109 32.819 31.700 0.017 0.000 1.066 150 L N 0.743 121.996 121.223 0.051 0.000 2.081 150 L HA -0.293 4.048 4.340 0.002 0.000 0.212 150 L C 2.220 179.062 176.870 -0.045 0.000 1.080 150 L CA 2.591 57.445 54.840 0.024 0.000 0.754 150 L CB -0.771 41.326 42.059 0.064 0.000 0.893 150 L HN 0.538 nan 8.230 nan 0.000 0.433 151 N N -0.863 117.823 118.700 -0.022 0.000 2.120 151 N HA -0.245 4.496 4.740 0.002 0.000 0.188 151 N C 1.584 177.047 175.510 -0.079 0.000 1.024 151 N CA 1.337 54.366 53.050 -0.035 0.000 0.852 151 N CB -0.315 38.163 38.487 -0.015 0.000 1.003 151 N HN 0.340 nan 8.380 nan 0.000 0.424 152 E N -0.153 120.004 120.200 -0.073 0.000 2.106 152 E HA -0.112 4.239 4.350 0.002 0.000 0.192 152 E C 1.846 178.351 176.600 -0.159 0.000 0.984 152 E CA 0.594 56.941 56.400 -0.088 0.000 0.806 152 E CB -0.103 29.565 29.700 -0.053 0.000 0.750 152 E HN 0.300 nan 8.360 nan 0.000 0.458 153 L N 1.988 123.082 121.223 -0.215 0.000 1.989 153 L HA -0.224 4.117 4.340 0.002 0.000 0.211 153 L C 2.231 178.784 176.870 -0.528 0.000 1.071 153 L CA 1.888 56.506 54.840 -0.370 0.000 0.749 153 L CB -0.398 41.381 42.059 -0.467 0.000 0.890 153 L HN -0.081 nan 8.230 nan 0.000 0.431 154 K N -0.233 119.811 120.400 -0.594 0.000 2.001 154 K HA -0.252 4.070 4.320 0.002 0.000 0.214 154 K C 1.818 178.245 176.600 -0.289 0.000 1.050 154 K CA 2.343 58.280 56.287 -0.584 0.000 0.934 154 K CB -0.586 31.793 32.500 -0.201 0.000 0.718 154 K HN 0.446 nan 8.250 nan 0.000 0.443 155 D N 0.658 120.951 120.400 -0.179 0.000 2.123 155 D HA -0.182 4.459 4.640 0.002 0.000 0.196 155 D C 1.912 178.140 176.300 -0.120 0.000 0.992 155 D CA 1.066 55.000 54.000 -0.111 0.000 0.833 155 D CB -0.182 40.570 40.800 -0.079 0.000 0.954 155 D HN 0.338 nan 8.370 nan 0.000 0.455 156 K N 0.511 120.819 120.400 -0.153 0.000 2.063 156 K HA -0.117 4.204 4.320 0.002 0.000 0.208 156 K C 2.213 178.734 176.600 -0.132 0.000 1.048 156 K CA 0.802 57.009 56.287 -0.133 0.000 0.928 156 K CB -0.135 32.276 32.500 -0.149 0.000 0.713 156 K HN 0.140 nan 8.250 nan 0.000 0.442 157 L N 0.809 121.918 121.223 -0.191 0.000 2.179 157 L HA -0.103 4.238 4.340 0.002 0.000 0.208 157 L C 2.339 179.169 176.870 -0.067 0.000 1.096 157 L CA 0.588 55.345 54.840 -0.139 0.000 0.779 157 L CB -0.303 41.630 42.059 -0.209 0.000 0.922 157 L HN 0.135 nan 8.230 nan 0.000 0.443 158 E N 0.770 120.929 120.200 -0.069 0.000 2.085 158 E HA -0.220 4.132 4.350 0.002 0.000 0.194 158 E C 2.311 178.899 176.600 -0.020 0.000 0.994 158 E CA 1.462 57.849 56.400 -0.022 0.000 0.801 158 E CB -0.304 29.383 29.700 -0.022 0.000 0.743 158 E HN 0.461 nan 8.360 nan 0.000 0.453 159 A N 1.012 123.811 122.820 -0.034 0.000 2.125 159 A HA -0.082 4.239 4.320 0.002 0.000 0.219 159 A C 1.412 178.984 177.584 -0.019 0.000 1.156 159 A CA 0.628 52.650 52.037 -0.026 0.000 0.671 159 A CB -0.415 18.565 19.000 -0.034 0.000 0.794 159 A HN 0.151 nan 8.150 nan 0.000 0.459 160 M N 0.752 120.341 119.600 -0.020 0.000 2.108 160 M HA 0.201 4.683 4.480 0.002 0.000 0.354 160 M C -0.006 176.294 176.300 0.001 0.000 1.229 160 M CA -0.186 55.108 55.300 -0.011 0.000 1.081 160 M CB 0.993 33.585 32.600 -0.014 0.000 1.606 160 M HN 0.346 nan 8.290 nan 0.000 0.467 161 E N 1.819 122.020 120.200 0.002 0.000 2.415 161 E HA 0.173 4.524 4.350 0.002 0.000 0.263 161 E C 1.109 177.717 176.600 0.013 0.000 0.995 161 E CA 1.171 57.576 56.400 0.008 0.000 0.915 161 E CB 0.376 30.079 29.700 0.005 0.000 0.951 161 E HN 0.875 nan 8.360 nan 0.000 0.449 162 G N 2.804 111.615 108.800 0.019 0.000 2.234 162 G HA2 -0.282 3.679 3.960 0.002 0.000 0.260 162 G HA3 -0.282 3.679 3.960 0.002 0.000 0.260 162 G C 0.191 175.112 174.900 0.035 0.000 0.987 162 G CA 0.158 45.273 45.100 0.024 0.000 0.625 162 G HN 0.543 nan 8.290 nan 0.000 0.532 163 V N 1.367 121.303 119.914 0.037 0.000 2.583 163 V HA 0.476 4.597 4.120 0.002 0.000 0.287 163 V C 0.480 176.621 176.094 0.078 0.000 1.051 163 V CA 0.193 62.527 62.300 0.056 0.000 1.010 163 V CB 1.562 33.412 31.823 0.045 0.000 0.988 163 V HN 0.432 nan 8.190 nan 0.000 0.478 164 Q N 3.692 123.555 119.800 0.105 0.000 2.325 164 Q HA 0.496 4.837 4.340 0.002 0.000 0.270 164 Q C -1.321 174.794 176.000 0.192 0.000 1.020 164 Q CA -0.422 55.452 55.803 0.118 0.000 0.785 164 Q CB 2.542 31.329 28.738 0.082 0.000 1.259 164 Q HN 0.704 nan 8.270 nan 0.000 0.452 165 F N 3.623 123.586 119.950 0.021 0.000 2.495 165 F HA 0.534 5.063 4.527 0.002 0.000 0.327 165 F C -1.184 174.607 175.800 -0.015 0.000 1.103 165 F CA -0.582 57.435 58.000 0.028 0.000 0.949 165 F CB 1.073 40.069 39.000 -0.006 0.000 1.142 165 F HN 0.254 nan 8.300 nan 0.000 0.457 166 K N 5.749 125.623 120.400 -0.877 0.000 2.513 166 K HA 0.430 4.751 4.320 0.002 0.000 0.251 166 K C -1.585 174.301 176.600 -1.190 0.000 0.939 166 K CA -0.984 54.738 56.287 -0.942 0.000 0.793 166 K CB 2.579 34.673 32.500 -0.677 0.000 1.241 166 K HN 0.690 nan 8.250 nan 0.000 0.431 167 Q N 1.619 120.814 119.800 -1.009 0.000 2.215 167 Q HA 0.551 4.892 4.340 0.002 0.000 0.256 167 Q C -1.021 174.540 176.000 -0.730 0.000 0.972 167 Q CA -0.822 54.634 55.803 -0.579 0.000 0.889 167 Q CB 1.281 29.882 28.738 -0.228 0.000 1.281 167 Q HN 0.431 nan 8.270 nan 0.000 0.456 168 F N 0.039 119.957 119.950 -0.054 0.000 2.565 168 F HA 0.317 4.845 4.527 0.002 0.000 0.313 168 F C 0.499 176.273 175.800 -0.043 0.000 1.091 168 F CA -0.669 57.306 58.000 -0.041 0.000 0.915 168 F CB 1.738 40.723 39.000 -0.025 0.000 1.208 168 F HN 0.504 nan 8.300 nan 0.000 0.453 169 N N -0.421 118.372 118.700 0.154 0.000 2.250 169 N HA 0.018 4.759 4.740 0.002 0.000 0.190 169 N C -0.421 175.135 175.510 0.078 0.000 1.116 169 N CA 0.035 53.133 53.050 0.079 0.000 0.881 169 N CB 0.588 39.102 38.487 0.046 0.000 1.006 169 N HN 0.378 nan 8.380 nan 0.000 0.491 170 S N 0.324 116.097 115.700 0.121 0.000 2.530 170 S HA 0.328 4.799 4.470 0.002 0.000 0.322 170 S C 1.063 175.679 174.600 0.028 0.000 1.085 170 S CA -0.699 57.544 58.200 0.071 0.000 1.096 170 S CB 0.257 63.503 63.200 0.077 0.000 0.988 170 S HN 0.130 nan 8.310 nan 0.000 0.466 171 I N 3.660 124.219 120.570 -0.018 0.000 2.248 171 I HA -0.206 3.965 4.170 0.002 0.000 0.248 171 I C 2.430 178.481 176.117 -0.110 0.000 1.107 171 I CA 1.619 62.863 61.300 -0.093 0.000 1.373 171 I CB -1.060 36.910 38.000 -0.050 0.000 1.055 171 I HN 0.689 nan 8.210 nan 0.000 0.418 172 T N -0.877 113.668 114.554 -0.015 0.000 2.833 172 T HA -0.160 4.191 4.350 0.002 0.000 0.269 172 T C 1.435 176.108 174.700 -0.044 0.000 1.054 172 T CA 1.363 63.469 62.100 0.010 0.000 1.135 172 T CB -0.346 68.532 68.868 0.016 0.000 0.869 172 T HN 0.292 nan 8.240 nan 0.000 0.466 173 D N 0.141 120.504 120.400 -0.062 0.000 2.123 173 D HA -0.013 4.628 4.640 0.002 0.000 0.200 173 D C 1.697 177.702 176.300 -0.491 0.000 0.976 173 D CA 0.677 54.628 54.000 -0.082 0.000 0.831 173 D CB -0.485 40.426 40.800 0.185 0.000 0.974 173 D HN 0.410 nan 8.370 nan 0.000 0.469 174 Y N 1.401 121.102 120.300 -0.998 0.000 2.097 174 Y HA -0.248 4.303 4.550 0.003 0.000 0.282 174 Y C 2.218 177.724 175.900 -0.656 0.000 1.152 174 Y CA 1.922 59.187 58.100 -1.390 0.000 1.136 174 Y CB -0.808 37.090 38.460 -0.938 0.000 0.975 174 Y HN 0.171 nan 8.280 nan 0.000 0.498 175 H N -1.371 117.463 119.070 -0.394 0.000 2.421 175 H HA -0.124 4.434 4.556 0.002 0.000 0.298 175 H C 2.440 177.613 175.328 -0.259 0.000 1.087 175 H CA 1.031 56.854 56.048 -0.375 0.000 1.330 175 H CB 0.014 29.634 29.762 -0.237 0.000 1.388 175 H HN 0.280 nan 8.280 nan 0.000 0.526 176 S N 0.409 116.059 115.700 -0.085 0.000 2.368 176 S HA -0.127 4.344 4.470 0.002 0.000 0.225 176 S C 2.042 176.648 174.600 0.009 0.000 1.030 176 S CA 0.881 59.071 58.200 -0.017 0.000 0.999 176 S CB -0.204 62.990 63.200 -0.010 0.000 0.844 176 S HN 0.208 nan 8.310 nan 0.000 0.459 177 L N 1.609 122.784 121.223 -0.080 0.000 2.046 177 L HA 0.069 4.410 4.340 0.002 0.000 0.208 177 L C 2.102 178.933 176.870 -0.064 0.000 1.077 177 L CA 1.734 56.557 54.840 -0.029 0.000 0.747 177 L CB -0.659 41.410 42.059 0.018 0.000 0.896 177 L HN 0.309 nan 8.230 nan 0.000 0.432 178 M N -2.064 117.435 119.600 -0.169 0.000 2.159 178 M HA -0.234 4.247 4.480 0.002 0.000 0.263 178 M C 2.156 178.422 176.300 -0.056 0.000 1.063 178 M CA 1.799 57.002 55.300 -0.163 0.000 1.110 178 M CB -0.395 32.029 32.600 -0.294 0.000 1.374 178 M HN 0.342 nan 8.290 nan 0.000 0.411 179 F N 1.440 121.302 119.950 -0.147 0.000 2.128 179 F HA -0.193 4.334 4.527 0.000 0.000 0.295 179 F C 1.936 177.693 175.800 -0.072 0.000 1.100 179 F CA 1.601 59.533 58.000 -0.113 0.000 1.260 179 F CB -0.305 38.625 39.000 -0.116 0.000 1.009 179 F HN 0.109 nan 8.300 nan 0.000 0.476 180 D N 0.522 120.912 120.400 -0.017 0.000 2.178 180 D HA -0.140 4.501 4.640 0.002 0.000 0.201 180 D C 2.099 178.323 176.300 -0.127 0.000 0.980 180 D CA 1.293 55.243 54.000 -0.083 0.000 0.842 180 D CB -0.369 40.442 40.800 0.019 0.000 0.948 180 D HN 0.333 nan 8.370 nan 0.000 0.472 181 L N -0.323 120.842 121.223 -0.097 0.000 2.612 181 L HA 0.174 4.515 4.340 0.002 0.000 0.230 181 L C 1.256 178.062 176.870 -0.108 0.000 1.140 181 L CA 0.201 54.994 54.840 -0.078 0.000 0.896 181 L CB -0.247 41.790 42.059 -0.037 0.000 1.065 181 L HN 0.070 nan 8.230 nan 0.000 0.447 182 G N 0.451 109.142 108.800 -0.181 0.000 2.176 182 G HA2 -0.272 3.689 3.960 0.002 0.000 0.252 182 G HA3 -0.272 3.689 3.960 0.002 0.000 0.252 182 G C 0.658 175.497 174.900 -0.101 0.000 1.024 182 G CA 0.317 45.313 45.100 -0.174 0.000 0.755 182 G HN 0.243 nan 8.290 nan 0.000 0.507 183 I N -0.542 119.978 120.570 -0.083 0.000 2.731 183 I HA 0.397 4.568 4.170 0.002 0.000 0.260 183 I C 1.514 177.634 176.117 0.005 0.000 1.138 183 I CA 0.088 61.369 61.300 -0.031 0.000 1.461 183 I CB -0.376 37.596 38.000 -0.048 0.000 1.128 183 I HN 0.398 nan 8.210 nan 0.000 0.438 184 I N 0.628 121.188 120.570 -0.016 0.000 2.465 184 I HA 0.412 4.583 4.170 0.002 0.000 0.291 184 I C 1.181 177.347 176.117 0.082 0.000 1.014 184 I CA -0.403 60.910 61.300 0.021 0.000 1.093 184 I CB 2.189 40.137 38.000 -0.087 0.000 1.267 184 I HN -0.003 nan 8.210 nan 0.000 0.431 185 A N 7.530 130.421 122.820 0.119 0.000 1.969 185 A HA -0.058 4.263 4.320 0.002 0.000 0.218 185 A C 0.971 178.731 177.584 0.293 0.000 1.169 185 A CA 0.988 53.124 52.037 0.164 0.000 0.635 185 A CB -0.119 18.985 19.000 0.175 0.000 0.810 185 A HN 0.782 nan 8.150 nan 0.000 0.445 186 R N -1.062 119.528 120.500 0.150 0.000 2.892 186 R HA 0.654 4.995 4.340 0.002 0.000 0.265 186 R C -1.111 174.998 176.300 -0.318 0.000 1.025 186 R CA -1.008 55.083 56.100 -0.015 0.000 0.982 186 R CB 0.950 31.190 30.300 -0.100 0.000 1.185 186 R HN 0.155 nan 8.270 nan 0.000 0.484 187 R N 1.885 121.988 120.500 -0.662 0.000 2.221 187 R HA 0.315 4.657 4.340 0.002 0.000 0.327 187 R C -0.505 175.515 176.300 -0.467 0.000 1.033 187 R CA -0.532 55.099 56.100 -0.783 0.000 0.887 187 R CB 0.761 30.480 30.300 -0.969 0.000 1.057 187 R HN 0.417 nan 8.270 nan 0.000 0.455 188 L N 4.668 125.635 121.223 -0.427 0.000 2.314 188 L HA 0.341 4.682 4.340 0.002 0.000 0.275 188 L C 1.236 177.992 176.870 -0.189 0.000 1.068 188 L CA -0.401 54.225 54.840 -0.356 0.000 0.894 188 L CB 0.742 42.441 42.059 -0.600 0.000 1.275 188 L HN 0.575 nan 8.230 nan 0.000 0.432 189 R N 0.633 121.041 120.500 -0.154 0.000 2.173 189 R HA 0.096 4.437 4.340 0.002 0.000 0.208 189 R C 0.724 176.997 176.300 -0.045 0.000 1.035 189 R CA 0.346 56.390 56.100 -0.092 0.000 1.004 189 R CB 0.417 30.656 30.300 -0.102 0.000 0.917 189 R HN 0.655 nan 8.270 nan 0.000 0.462 190 S N -1.519 114.156 115.700 -0.042 0.000 2.740 190 S HA 0.585 5.056 4.470 0.002 0.000 0.300 190 S C 0.726 175.325 174.600 -0.002 0.000 1.147 190 S CA -0.369 57.822 58.200 -0.016 0.000 0.871 190 S CB 1.838 65.026 63.200 -0.021 0.000 1.173 190 S HN 0.013 nan 8.310 nan 0.000 0.510 191 A N 0.952 123.776 122.820 0.006 0.000 1.969 191 A HA 0.031 4.352 4.320 0.002 0.000 0.218 191 A C 2.293 179.882 177.584 0.008 0.000 1.169 191 A CA 1.990 54.036 52.037 0.014 0.000 0.635 191 A CB -1.369 17.635 19.000 0.007 0.000 0.810 191 A HN 1.005 nan 8.150 nan 0.000 0.445 192 S N 0.075 115.775 115.700 -0.001 0.000 2.355 192 S HA -0.197 4.274 4.470 0.002 0.000 0.222 192 S C 1.653 176.255 174.600 0.004 0.000 1.031 192 S CA 1.771 59.971 58.200 0.000 0.000 0.993 192 S CB -0.529 62.667 63.200 -0.006 0.000 0.859 192 S HN 0.536 nan 8.310 nan 0.000 0.453 193 D N 1.044 121.434 120.400 -0.016 0.000 2.133 193 D HA -0.101 4.540 4.640 0.002 0.000 0.195 193 D C 2.316 178.613 176.300 -0.004 0.000 0.997 193 D CA 1.231 55.209 54.000 -0.037 0.000 0.840 193 D CB -0.308 40.436 40.800 -0.094 0.000 0.947 193 D HN 0.457 nan 8.370 nan 0.000 0.452 194 R N 0.200 120.707 120.500 0.012 0.000 2.092 194 R HA 0.011 4.352 4.340 0.002 0.000 0.231 194 R C 2.441 178.828 176.300 0.145 0.000 1.119 194 R CA 0.957 57.108 56.100 0.084 0.000 0.970 194 R CB -0.272 30.090 30.300 0.102 0.000 0.864 194 R HN 0.045 nan 8.270 nan 0.000 0.440 195 S N 0.982 116.730 115.700 0.080 0.000 2.356 195 S HA -0.177 4.294 4.470 0.002 0.000 0.223 195 S C 1.814 176.485 174.600 0.119 0.000 1.032 195 S CA 1.376 59.621 58.200 0.075 0.000 1.005 195 S CB -0.082 63.133 63.200 0.025 0.000 0.867 195 S HN 0.290 nan 8.310 nan 0.000 0.449 196 K N 0.103 120.555 120.400 0.088 0.000 2.009 196 K HA -0.150 4.171 4.320 0.002 0.000 0.210 196 K C 1.933 178.584 176.600 0.086 0.000 1.049 196 K CA 1.558 57.890 56.287 0.074 0.000 0.929 196 K CB -0.364 32.167 32.500 0.051 0.000 0.714 196 K HN 0.283 nan 8.250 nan 0.000 0.440 197 F N 0.772 120.676 119.950 -0.076 0.000 2.095 197 F HA -0.241 4.287 4.527 0.002 0.000 0.298 197 F C 2.101 177.830 175.800 -0.118 0.000 1.104 197 F CA 1.593 59.491 58.000 -0.170 0.000 1.232 197 F CB -0.810 38.072 39.000 -0.196 0.000 0.987 197 F HN 0.163 nan 8.300 nan 0.000 0.475 198 Y N 1.190 121.432 120.300 -0.097 0.000 2.114 198 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 198 Y C 2.626 178.434 175.900 -0.154 0.000 1.165 198 Y CA 2.254 60.267 58.100 -0.145 0.000 1.148 198 Y CB -0.417 38.033 38.460 -0.016 0.000 0.972 198 Y HN -0.024 nan 8.280 nan 0.000 0.504 199 R N -0.225 120.334 120.500 0.097 0.000 2.096 199 R HA -0.167 4.174 4.340 0.002 0.000 0.235 199 R C 2.289 178.532 176.300 -0.095 0.000 1.127 199 R CA 1.617 57.740 56.100 0.039 0.000 0.968 199 R CB -0.594 29.750 30.300 0.074 0.000 0.861 199 R HN 0.405 nan 8.270 nan 0.000 0.440 200 L N 0.468 121.579 121.223 -0.186 0.000 1.994 200 L HA -0.212 4.129 4.340 0.002 0.000 0.208 200 L C 2.425 179.126 176.870 -0.282 0.000 1.071 200 L CA 1.018 55.725 54.840 -0.223 0.000 0.745 200 L CB -0.423 41.399 42.059 -0.395 0.000 0.892 200 L HN 0.151 nan 8.230 nan 0.000 0.431 201 I N 0.070 120.314 120.570 -0.544 0.000 2.163 201 I HA -0.298 3.873 4.170 0.002 0.000 0.243 201 I C 2.521 178.453 176.117 -0.309 0.000 1.085 201 I CA 1.593 62.613 61.300 -0.467 0.000 1.347 201 I CB -1.024 36.586 38.000 -0.650 0.000 1.044 201 I HN 0.380 nan 8.210 nan 0.000 0.408 202 E N 0.653 120.657 120.200 -0.326 0.000 2.038 202 E HA -0.211 4.140 4.350 0.002 0.000 0.195 202 E C 2.286 178.901 176.600 0.025 0.000 1.000 202 E CA 1.475 57.784 56.400 -0.152 0.000 0.803 202 E CB -0.123 29.553 29.700 -0.041 0.000 0.750 202 E HN 0.481 nan 8.360 nan 0.000 0.448 203 A N 1.147 123.973 122.820 0.010 0.000 1.986 203 A HA -0.217 4.104 4.320 0.002 0.000 0.220 203 A C 2.260 179.857 177.584 0.021 0.000 1.171 203 A CA 2.128 54.190 52.037 0.042 0.000 0.640 203 A CB -0.481 18.533 19.000 0.024 0.000 0.811 203 A HN 0.351 nan 8.150 nan 0.000 0.451 204 S N -1.193 114.492 115.700 -0.025 0.000 2.486 204 S HA 0.192 4.663 4.470 0.002 0.000 0.220 204 S C 1.627 176.160 174.600 -0.113 0.000 1.011 204 S CA 0.617 58.789 58.200 -0.046 0.000 0.921 204 S CB -0.303 62.887 63.200 -0.017 0.000 0.785 204 S HN 0.424 nan 8.310 nan 0.000 0.517 205 L N -0.576 120.536 121.223 -0.186 0.000 2.375 205 L HA 0.319 4.661 4.340 0.002 0.000 0.215 205 L C 0.011 176.684 176.870 -0.328 0.000 1.108 205 L CA 0.300 54.947 54.840 -0.321 0.000 0.830 205 L CB -0.142 41.641 42.059 -0.461 0.000 0.959 205 L HN 0.287 nan 8.230 nan 0.000 0.457 206 Y N -0.357 119.887 120.300 -0.093 0.000 2.352 206 Y HA 0.555 5.106 4.550 0.002 0.000 0.326 206 Y C 1.114 176.979 175.900 -0.058 0.000 1.166 206 Y CA 0.024 58.084 58.100 -0.068 0.000 1.182 206 Y CB 1.626 40.055 38.460 -0.051 0.000 1.216 206 Y HN 0.027 nan 8.280 nan 0.000 0.474 207 G N -0.025 108.858 108.800 0.138 0.000 2.367 207 G HA2 -0.005 3.956 3.960 0.002 0.000 0.181 207 G HA3 -0.005 3.956 3.960 0.002 0.000 0.181 207 G C 0.905 175.817 174.900 0.020 0.000 1.000 207 G CA -0.088 45.046 45.100 0.057 0.000 0.693 207 G HN 1.620 nan 8.290 nan 0.000 0.480 208 G N -0.103 108.699 108.800 0.004 0.000 2.168 208 G HA2 -0.266 3.695 3.960 0.002 0.000 0.257 208 G HA3 -0.266 3.695 3.960 0.002 0.000 0.257 208 G C 0.293 175.175 174.900 -0.031 0.000 0.997 208 G CA 0.654 45.744 45.100 -0.017 0.000 0.708 208 G HN 1.349 nan 8.290 nan 0.000 0.520 209 I N 1.297 121.844 120.570 -0.038 0.000 2.306 209 I HA 0.277 4.448 4.170 0.002 0.000 0.288 209 I C 1.672 177.750 176.117 -0.066 0.000 1.036 209 I CA 0.140 61.414 61.300 -0.044 0.000 1.221 209 I CB 1.377 39.355 38.000 -0.036 0.000 1.385 209 I HN 0.114 nan 8.210 nan 0.000 0.472 210 S N 4.095 119.756 115.700 -0.066 0.000 2.365 210 S HA -0.214 4.257 4.470 0.002 0.000 0.225 210 S C 2.179 176.725 174.600 -0.090 0.000 1.039 210 S CA 2.457 60.608 58.200 -0.082 0.000 1.033 210 S CB -0.042 63.118 63.200 -0.066 0.000 0.887 210 S HN 0.840 nan 8.310 nan 0.000 0.447 211 S N 1.034 116.691 115.700 -0.072 0.000 2.447 211 S HA 0.163 4.634 4.470 0.002 0.000 0.233 211 S C 1.932 176.483 174.600 -0.082 0.000 1.006 211 S CA 0.921 59.078 58.200 -0.072 0.000 0.957 211 S CB -0.592 62.575 63.200 -0.056 0.000 0.773 211 S HN 0.667 nan 8.310 nan 0.000 0.507 212 A N 1.701 124.473 122.820 -0.080 0.000 1.968 212 A HA 0.251 4.572 4.320 0.002 0.000 0.217 212 A C 2.117 179.634 177.584 -0.111 0.000 1.169 212 A CA 0.910 52.898 52.037 -0.082 0.000 0.638 212 A CB -0.593 18.369 19.000 -0.064 0.000 0.812 212 A HN 0.575 nan 8.150 nan 0.000 0.446 213 I N -0.738 119.749 120.570 -0.138 0.000 2.233 213 I HA -0.177 3.994 4.170 0.002 0.000 0.243 213 I C 2.522 178.519 176.117 -0.200 0.000 1.093 213 I CA 1.634 62.817 61.300 -0.195 0.000 1.380 213 I CB -0.692 37.163 38.000 -0.241 0.000 1.067 213 I HN 0.199 nan 8.210 nan 0.000 0.413 214 T N 0.374 114.826 114.554 -0.170 0.000 2.759 214 T HA -0.229 4.122 4.350 0.002 0.000 0.269 214 T C 1.982 176.601 174.700 -0.134 0.000 1.042 214 T CA 1.553 63.560 62.100 -0.155 0.000 1.140 214 T CB -0.273 68.526 68.868 -0.115 0.000 0.864 214 T HN 0.176 nan 8.240 nan 0.000 0.455 215 R N 1.791 122.217 120.500 -0.124 0.000 2.075 215 R HA -0.066 4.275 4.340 0.002 0.000 0.232 215 R C 2.603 178.803 176.300 -0.166 0.000 1.126 215 R CA 2.162 58.185 56.100 -0.128 0.000 0.963 215 R CB -0.784 29.448 30.300 -0.115 0.000 0.858 215 R HN 0.467 nan 8.270 nan 0.000 0.435 216 S N 0.073 115.684 115.700 -0.148 0.000 2.368 216 S HA -0.090 4.381 4.470 0.002 0.000 0.224 216 S C 2.114 176.688 174.600 -0.045 0.000 1.029 216 S CA 1.205 59.331 58.200 -0.124 0.000 0.988 216 S CB -0.602 62.617 63.200 0.031 0.000 0.838 216 S HN 0.360 nan 8.310 nan 0.000 0.462 217 L N 0.995 122.170 121.223 -0.079 0.000 2.046 217 L HA -0.073 4.268 4.340 0.002 0.000 0.208 217 L C 3.109 179.970 176.870 -0.014 0.000 1.077 217 L CA 1.803 56.611 54.840 -0.053 0.000 0.747 217 L CB -0.518 41.398 42.059 -0.238 0.000 0.896 217 L HN 0.355 nan 8.230 nan 0.000 0.432 218 R N 0.876 121.334 120.500 -0.069 0.000 2.073 218 R HA -0.200 4.141 4.340 0.002 0.000 0.234 218 R C 1.844 178.104 176.300 -0.066 0.000 1.134 218 R CA 2.061 58.127 56.100 -0.056 0.000 0.952 218 R CB -0.186 30.069 30.300 -0.076 0.000 0.850 218 R HN 0.553 nan 8.270 nan 0.000 0.433 219 D N -1.658 118.646 120.400 -0.160 0.000 2.354 219 D HA -0.106 4.535 4.640 0.002 0.000 0.209 219 D C 0.932 177.139 176.300 -0.155 0.000 1.015 219 D CA 0.666 54.535 54.000 -0.217 0.000 0.867 219 D CB -0.146 40.443 40.800 -0.351 0.000 0.933 219 D HN 0.308 nan 8.370 nan 0.000 0.520 220 Y N 0.312 120.663 120.300 0.086 0.000 2.507 220 Y HA 0.408 4.959 4.550 0.001 0.000 0.263 220 Y C 1.044 177.050 175.900 0.177 0.000 1.093 220 Y CA -0.327 57.880 58.100 0.178 0.000 1.285 220 Y CB 0.487 39.084 38.460 0.227 0.000 1.115 220 Y HN -0.084 nan 8.280 nan 0.000 0.533 221 L N -0.703 120.680 121.223 0.266 0.000 2.271 221 L HA 0.339 4.680 4.340 0.002 0.000 0.265 221 L C 0.088 177.029 176.870 0.118 0.000 1.013 221 L CA -1.504 53.458 54.840 0.202 0.000 0.820 221 L CB 1.192 43.397 42.059 0.243 0.000 1.352 221 L HN -0.174 nan 8.230 nan 0.000 0.443 222 L N 1.007 122.284 121.223 0.090 0.000 4.099 222 L HA -0.203 4.138 4.340 0.002 0.000 0.491 222 L C -2.070 174.806 176.870 0.010 0.000 1.089 222 L CA -0.465 54.398 54.840 0.037 0.000 0.650 222 L CB -1.747 40.346 42.059 0.057 0.000 1.296 222 L HN 0.397 nan 8.230 nan 0.000 0.750 223 P HA 0.063 nan 4.420 nan 0.000 0.286 223 P C 0.787 178.065 177.300 -0.038 0.000 1.293 223 P CA -0.046 63.044 63.100 -0.017 0.000 0.770 223 P CB 1.021 32.711 31.700 -0.016 0.000 1.206 224 E N -0.667 119.513 120.200 -0.032 0.000 3.296 224 E HA -0.380 3.972 4.350 0.002 0.000 0.422 224 E C 0.210 176.792 176.600 -0.030 0.000 1.557 224 E CA 2.240 58.620 56.400 -0.033 0.000 1.302 224 E CB -1.816 27.854 29.700 -0.050 0.000 1.497 224 E HN 0.948 nan 8.360 nan 0.000 0.467 225 N N 0.000 118.680 118.700 -0.033 0.000 1.763 225 N HA 0.000 4.741 4.740 0.002 0.000 0.220 225 N CA 0.000 nan 53.050 nan 0.000 0.885 225 N CB 0.000 nan 38.487 nan 0.000 1.341 225 N HN 0.000 nan 8.380 nan 0.000 0.667