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 1tqj_1_F DATA FIRST_RESID 3 DATA SEQUENCE KNIVVAPSIL SADFSRLGEE IKAVDEAGAD WIHVDVMDGR FVPNITIGPL DATA SEQUENCE IVDAIRPLTK KTLDVHLMIV EPEKYVEDFA KAGADIISVH VEHNASPHLH DATA SEQUENCE RTLCQIRELG KKAGAVLNPS TPLDFLEYVL PVCDLILIMS VNPXXXXQSF DATA SEQUENCE IPEVLPKIRA LRQMCDERGL DPWIEVDGGL KPNNTWQVLE AGANAIVAGS DATA SEQUENCE AVFNAPNYAE AIAGVRNSKR P 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.590 176.600 -0.016 0.000 0.988 3 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 3 K CB 0.000 32.273 32.500 -0.378 0.000 1.064 4 N N 2.562 121.306 118.700 0.074 0.000 2.444 4 N HA 0.244 4.980 4.740 -0.007 0.000 0.255 4 N C 0.259 175.864 175.510 0.158 0.000 1.255 4 N CA -0.022 53.085 53.050 0.095 0.000 0.933 4 N CB 0.701 39.239 38.487 0.084 0.000 1.143 4 N HN 0.432 nan 8.380 nan 0.000 0.453 5 I N 1.119 121.733 120.570 0.074 0.000 2.618 5 I HA -0.029 4.137 4.170 -0.007 0.000 0.284 5 I C 0.263 176.337 176.117 -0.071 0.000 1.146 5 I CA -0.007 61.310 61.300 0.027 0.000 1.425 5 I CB 0.443 38.436 38.000 -0.013 0.000 1.383 5 I HN -0.028 nan 8.210 nan 0.000 0.562 6 V N 7.619 127.397 119.914 -0.227 0.000 2.547 6 V HA 0.365 4.481 4.120 -0.007 0.000 0.299 6 V C -0.071 175.726 176.094 -0.495 0.000 1.040 6 V CA -0.583 61.380 62.300 -0.561 0.000 0.913 6 V CB 2.132 33.162 31.823 -1.321 0.000 0.992 6 V HN 0.371 nan 8.190 nan 0.000 0.449 7 V N 3.954 123.614 119.914 -0.423 0.000 2.448 7 V HA 0.738 4.854 4.120 -0.007 0.000 0.295 7 V C 0.201 176.115 176.094 -0.300 0.000 1.025 7 V CA -0.460 61.657 62.300 -0.306 0.000 0.859 7 V CB 1.618 33.323 31.823 -0.196 0.000 0.988 7 V HN 0.954 nan 8.190 nan 0.000 0.431 8 A N 7.100 129.780 122.820 -0.232 0.000 2.664 8 A HA 0.771 5.087 4.320 -0.007 0.000 0.338 8 A C -2.791 174.810 177.584 0.029 0.000 1.280 8 A CA -1.612 50.392 52.037 -0.055 0.000 0.809 8 A CB 0.569 19.596 19.000 0.044 0.000 1.114 8 A HN 0.602 nan 8.150 nan 0.000 0.479 9 P HA 0.068 nan 4.420 nan 0.000 0.268 9 P C 0.158 177.622 177.300 0.274 0.000 1.205 9 P CA 0.322 63.457 63.100 0.059 0.000 0.771 9 P CB 0.931 32.548 31.700 -0.139 0.000 0.858 10 S N 2.734 118.627 115.700 0.323 0.000 2.411 10 S HA 0.183 4.649 4.470 -0.007 0.000 0.294 10 S C 1.199 175.961 174.600 0.270 0.000 1.115 10 S CA -0.497 57.903 58.200 0.334 0.000 1.071 10 S CB -0.631 62.738 63.200 0.282 0.000 0.967 10 S HN 0.310 nan 8.310 nan 0.000 0.488 11 I N 6.169 126.827 120.570 0.146 0.000 2.756 11 I HA -0.021 4.145 4.170 -0.007 0.000 0.262 11 I C 1.669 177.724 176.117 -0.102 0.000 1.225 11 I CA 1.113 62.334 61.300 -0.132 0.000 1.472 11 I CB -0.102 37.863 38.000 -0.059 0.000 1.094 11 I HN 0.758 nan 8.210 nan 0.000 0.454 12 L N -0.675 120.623 121.223 0.124 0.000 2.353 12 L HA -0.160 4.176 4.340 -0.007 0.000 0.220 12 L C 2.069 179.039 176.870 0.168 0.000 1.133 12 L CA 0.884 55.867 54.840 0.239 0.000 0.798 12 L CB -0.570 41.573 42.059 0.139 0.000 0.922 12 L HN 0.153 nan 8.230 nan 0.000 0.445 13 S N -0.558 115.142 115.700 0.001 0.000 2.593 13 S HA 0.212 4.678 4.470 -0.007 0.000 0.217 13 S C 0.923 175.381 174.600 -0.237 0.000 0.966 13 S CA 0.134 58.327 58.200 -0.012 0.000 0.914 13 S CB 0.027 63.322 63.200 0.158 0.000 0.776 13 S HN 0.379 nan 8.310 nan 0.000 0.523 14 A N 1.542 123.969 122.820 -0.655 0.000 2.257 14 A HA 0.421 4.737 4.320 -0.007 0.000 0.289 14 A C -0.063 177.271 177.584 -0.417 0.000 1.095 14 A CA -0.537 50.959 52.037 -0.902 0.000 0.836 14 A CB 0.178 18.326 19.000 -1.419 0.000 1.111 14 A HN 0.161 nan 8.150 nan 0.000 0.497 15 D N 0.277 120.509 120.400 -0.281 0.000 2.383 15 D HA 0.174 4.810 4.640 -0.007 0.000 0.245 15 D C 0.023 176.204 176.300 -0.200 0.000 1.263 15 D CA 0.014 53.946 54.000 -0.113 0.000 0.936 15 D CB -0.425 40.364 40.800 -0.019 0.000 1.053 15 D HN 0.332 nan 8.370 nan 0.000 0.507 16 F N 1.457 121.371 119.950 -0.060 0.000 2.699 16 F HA -0.112 4.411 4.527 -0.008 0.000 0.298 16 F C 2.604 178.388 175.800 -0.027 0.000 1.154 16 F CA 0.643 58.612 58.000 -0.051 0.000 1.457 16 F CB 0.005 38.974 39.000 -0.052 0.000 1.106 16 F HN 0.388 nan 8.300 nan 0.000 0.585 17 S N 0.296 116.057 115.700 0.100 0.000 2.453 17 S HA -0.047 4.419 4.470 -0.007 0.000 0.231 17 S C 1.119 175.734 174.600 0.025 0.000 1.005 17 S CA 0.342 58.578 58.200 0.061 0.000 0.949 17 S CB -0.172 63.057 63.200 0.048 0.000 0.774 17 S HN 0.414 nan 8.310 nan 0.000 0.510 18 R N 0.174 120.668 120.500 -0.009 0.000 2.701 18 R HA 0.384 4.720 4.340 -0.007 0.000 0.281 18 R C 0.123 176.387 176.300 -0.060 0.000 1.367 18 R CA -0.245 55.844 56.100 -0.017 0.000 1.510 18 R CB 0.434 30.733 30.300 -0.001 0.000 1.306 18 R HN 0.163 nan 8.270 nan 0.000 0.682 19 L N 0.614 121.783 121.223 -0.091 0.000 2.083 19 L HA 0.044 4.379 4.340 -0.007 0.000 0.209 19 L C 2.000 178.821 176.870 -0.081 0.000 1.083 19 L CA 2.184 56.922 54.840 -0.169 0.000 0.752 19 L CB -0.467 41.493 42.059 -0.166 0.000 0.899 19 L HN 0.488 nan 8.230 nan 0.000 0.433 20 G N -1.185 107.597 108.800 -0.030 0.000 2.418 20 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.217 20 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.217 20 G C 1.430 176.338 174.900 0.013 0.000 1.158 20 G CA 0.774 45.872 45.100 -0.003 0.000 0.771 20 G HN 0.523 nan 8.290 nan 0.000 0.545 21 E N 0.291 120.499 120.200 0.014 0.000 2.085 21 E HA -0.121 4.225 4.350 -0.007 0.000 0.194 21 E C 2.482 179.126 176.600 0.075 0.000 0.994 21 E CA 0.991 57.412 56.400 0.034 0.000 0.801 21 E CB -0.034 29.682 29.700 0.027 0.000 0.743 21 E HN 0.408 nan 8.360 nan 0.000 0.453 22 E N 0.514 120.757 120.200 0.071 0.000 2.072 22 E HA -0.161 4.185 4.350 -0.007 0.000 0.191 22 E C 2.208 178.920 176.600 0.188 0.000 0.985 22 E CA 0.653 57.153 56.400 0.167 0.000 0.801 22 E CB -0.030 29.683 29.700 0.021 0.000 0.750 22 E HN 0.286 nan 8.360 nan 0.000 0.452 23 I N 1.442 122.063 120.570 0.086 0.000 2.179 23 I HA -0.246 3.920 4.170 -0.007 0.000 0.242 23 I C 2.241 178.417 176.117 0.098 0.000 1.088 23 I CA 1.252 62.605 61.300 0.089 0.000 1.357 23 I CB -0.721 37.304 38.000 0.041 0.000 1.051 23 I HN 0.082 nan 8.210 nan 0.000 0.409 24 K N 0.878 121.326 120.400 0.080 0.000 2.057 24 K HA -0.136 4.180 4.320 -0.007 0.000 0.207 24 K C 2.233 178.887 176.600 0.090 0.000 1.049 24 K CA 1.601 57.930 56.287 0.069 0.000 0.931 24 K CB -0.223 32.307 32.500 0.050 0.000 0.714 24 K HN 0.282 nan 8.250 nan 0.000 0.440 25 A N 0.985 123.883 122.820 0.130 0.000 1.877 25 A HA -0.137 4.179 4.320 -0.007 0.000 0.216 25 A C 2.331 180.049 177.584 0.224 0.000 1.186 25 A CA 1.535 53.674 52.037 0.170 0.000 0.620 25 A CB -0.721 18.412 19.000 0.221 0.000 0.822 25 A HN 0.159 nan 8.150 nan 0.000 0.443 26 V N 0.301 120.346 119.914 0.219 0.000 2.591 26 V HA -0.146 3.969 4.120 -0.007 0.000 0.249 26 V C 2.225 178.344 176.094 0.042 0.000 1.053 26 V CA 2.463 64.807 62.300 0.073 0.000 1.068 26 V CB -0.348 31.422 31.823 -0.089 0.000 0.689 26 V HN 0.698 nan 8.190 nan 0.000 0.462 27 D N 0.240 120.681 120.400 0.068 0.000 2.084 27 D HA -0.218 4.418 4.640 -0.007 0.000 0.194 27 D C 2.086 178.412 176.300 0.044 0.000 0.990 27 D CA 1.980 56.012 54.000 0.053 0.000 0.826 27 D CB -0.153 40.682 40.800 0.059 0.000 0.971 27 D HN 0.607 nan 8.370 nan 0.000 0.453 28 E N -0.283 119.948 120.200 0.051 0.000 2.153 28 E HA -0.071 4.275 4.350 -0.007 0.000 0.194 28 E C 1.892 178.512 176.600 0.034 0.000 0.988 28 E CA 0.813 57.236 56.400 0.039 0.000 0.811 28 E CB -0.102 29.620 29.700 0.037 0.000 0.746 28 E HN 0.323 nan 8.360 nan 0.000 0.466 29 A N 0.126 122.976 122.820 0.049 0.000 2.209 29 A HA 0.144 4.459 4.320 -0.007 0.000 0.212 29 A C 1.651 179.240 177.584 0.009 0.000 1.158 29 A CA 1.019 53.080 52.037 0.041 0.000 0.742 29 A CB -0.186 18.871 19.000 0.094 0.000 0.790 29 A HN 0.352 nan 8.150 nan 0.000 0.472 30 G N -2.528 106.273 108.800 0.002 0.000 2.159 30 G HA2 0.202 4.157 3.960 -0.007 0.000 0.170 30 G HA3 0.202 4.157 3.960 -0.007 0.000 0.170 30 G C 0.307 175.187 174.900 -0.034 0.000 1.007 30 G CA 0.019 45.111 45.100 -0.013 0.000 0.672 30 G HN 1.469 nan 8.290 nan 0.000 0.507 31 A N 0.250 123.048 122.820 -0.036 0.000 2.511 31 A HA 0.516 4.832 4.320 -0.007 0.000 0.242 31 A C 1.214 178.786 177.584 -0.021 0.000 1.069 31 A CA 0.939 52.946 52.037 -0.051 0.000 0.763 31 A CB 0.299 19.278 19.000 -0.036 0.000 1.001 31 A HN 0.259 nan 8.150 nan 0.000 0.498 32 D N 0.798 121.154 120.400 -0.074 0.000 2.162 32 D HA -0.002 4.634 4.640 -0.007 0.000 0.205 32 D C -0.226 176.199 176.300 0.208 0.000 0.964 32 D CA 1.212 55.186 54.000 -0.044 0.000 0.847 32 D CB 0.157 40.764 40.800 -0.322 0.000 0.988 32 D HN 0.660 nan 8.370 nan 0.000 0.480 33 W N 0.263 121.516 121.300 -0.079 0.000 2.975 33 W HA 0.465 5.124 4.660 -0.003 0.000 0.342 33 W C -0.489 176.022 176.519 -0.015 0.000 1.168 33 W CA -1.016 56.291 57.345 -0.064 0.000 1.141 33 W CB 0.638 30.032 29.460 -0.109 0.000 1.445 33 W HN -0.313 nan 8.180 nan 0.000 0.560 34 I N 2.051 122.770 120.570 0.249 0.000 2.339 34 I HA 0.120 4.286 4.170 -0.007 0.000 0.290 34 I C -0.360 175.875 176.117 0.197 0.000 0.994 34 I CA -0.824 60.590 61.300 0.190 0.000 1.191 34 I CB 0.536 38.610 38.000 0.122 0.000 1.343 34 I HN 0.400 nan 8.210 nan 0.000 0.458 35 H N 5.892 125.049 119.070 0.144 0.000 2.489 35 H HA 0.602 5.155 4.556 -0.006 0.000 0.322 35 H C -1.174 174.222 175.328 0.112 0.000 1.091 35 H CA -0.279 55.848 56.048 0.132 0.000 1.291 35 H CB 1.333 31.179 29.762 0.140 0.000 1.436 35 H HN 0.293 nan 8.280 nan 0.000 0.480 36 V N 6.135 125.782 119.914 -0.446 0.000 2.409 36 V HA 0.168 4.284 4.120 -0.007 0.000 0.290 36 V C -0.654 175.254 176.094 -0.310 0.000 1.017 36 V CA -0.936 61.230 62.300 -0.224 0.000 0.841 36 V CB 1.490 33.249 31.823 -0.106 0.000 1.003 36 V HN 0.853 nan 8.190 nan 0.000 0.426 37 D N 4.069 124.387 120.400 -0.136 0.000 2.359 37 D HA 0.339 4.975 4.640 -0.007 0.000 0.230 37 D C -0.418 175.803 176.300 -0.132 0.000 1.118 37 D CA -0.072 53.866 54.000 -0.104 0.000 0.844 37 D CB 2.530 43.362 40.800 0.053 0.000 1.059 37 D HN 0.254 nan 8.370 nan 0.000 0.493 38 V N 4.213 123.994 119.914 -0.221 0.000 2.383 38 V HA 0.363 4.479 4.120 -0.007 0.000 0.275 38 V C 0.351 176.336 176.094 -0.183 0.000 1.036 38 V CA -0.293 61.901 62.300 -0.176 0.000 0.889 38 V CB 1.032 32.708 31.823 -0.245 0.000 0.985 38 V HN 0.409 nan 8.190 nan 0.000 0.459 39 M N 4.270 123.802 119.600 -0.113 0.000 2.327 39 M HA 0.417 4.893 4.480 -0.007 0.000 0.298 39 M C -0.264 176.001 176.300 -0.058 0.000 1.065 39 M CA -0.637 54.614 55.300 -0.082 0.000 0.916 39 M CB 2.274 34.838 32.600 -0.059 0.000 1.630 39 M HN 0.725 nan 8.290 nan 0.000 0.442 40 D N 0.331 120.712 120.400 -0.032 0.000 2.369 40 D HA 0.183 4.819 4.640 -0.007 0.000 0.211 40 D C 1.152 177.446 176.300 -0.010 0.000 1.077 40 D CA 0.507 54.491 54.000 -0.026 0.000 0.842 40 D CB 0.266 41.060 40.800 -0.010 0.000 0.947 40 D HN 0.961 nan 8.370 nan 0.000 0.509 41 G N 0.779 109.575 108.800 -0.008 0.000 2.184 41 G HA2 -0.356 3.600 3.960 -0.007 0.000 0.264 41 G HA3 -0.356 3.600 3.960 -0.007 0.000 0.264 41 G C 1.246 176.145 174.900 -0.001 0.000 0.975 41 G CA 0.573 45.666 45.100 -0.011 0.000 0.642 41 G HN 0.345 nan 8.290 nan 0.000 0.536 42 R N -1.152 119.362 120.500 0.025 0.000 2.107 42 R HA 0.371 4.707 4.340 -0.007 0.000 0.195 42 R C 2.047 178.372 176.300 0.042 0.000 1.214 42 R CA 0.853 56.974 56.100 0.035 0.000 1.129 42 R CB -1.285 29.053 30.300 0.062 0.000 1.045 42 R HN 0.427 nan 8.270 nan 0.000 0.489 43 F N 2.534 122.445 119.950 -0.065 0.000 2.171 43 F HA -0.085 4.439 4.527 -0.005 0.000 0.300 43 F C 0.850 176.582 175.800 -0.113 0.000 1.090 43 F CA 0.703 58.644 58.000 -0.098 0.000 1.293 43 F CB 0.375 39.290 39.000 -0.141 0.000 1.013 43 F HN -0.147 nan 8.300 nan 0.000 0.486 44 V N -3.195 116.697 119.914 -0.035 0.000 2.962 44 V HA 0.492 4.607 4.120 -0.007 0.000 0.313 44 V C -2.591 173.473 176.094 -0.049 0.000 1.099 44 V CA -1.894 60.351 62.300 -0.091 0.000 0.971 44 V CB 1.561 33.369 31.823 -0.026 0.000 1.028 44 V HN -0.065 nan 8.190 nan 0.000 0.430 45 P HA 0.302 nan 4.420 nan 0.000 0.220 45 P C -0.736 176.545 177.300 -0.032 0.000 1.793 45 P CA 0.424 63.499 63.100 -0.042 0.000 0.917 45 P CB -0.318 31.354 31.700 -0.047 0.000 1.755 46 N N 0.254 118.936 118.700 -0.029 0.000 2.484 46 N HA 0.413 5.149 4.740 -0.007 0.000 0.269 46 N C -1.607 173.881 175.510 -0.036 0.000 1.237 46 N CA -0.751 52.281 53.050 -0.031 0.000 0.838 46 N CB 1.388 39.858 38.487 -0.028 0.000 1.593 46 N HN -0.170 nan 8.380 nan 0.000 0.485 47 I N 1.668 122.209 120.570 -0.047 0.000 2.378 47 I HA 0.350 4.516 4.170 -0.007 0.000 0.291 47 I C 1.055 177.124 176.117 -0.080 0.000 0.992 47 I CA -0.385 60.880 61.300 -0.059 0.000 1.154 47 I CB 1.883 39.849 38.000 -0.057 0.000 1.315 47 I HN 0.782 nan 8.210 nan 0.000 0.448 48 T N 4.260 118.762 114.554 -0.088 0.000 3.507 48 T HA 0.525 4.871 4.350 -0.007 0.000 0.197 48 T C 0.279 174.898 174.700 -0.135 0.000 0.847 48 T CA -0.036 61.993 62.100 -0.119 0.000 1.531 48 T CB 0.295 69.106 68.868 -0.094 0.000 1.834 48 T HN 0.502 nan 8.240 nan 0.000 0.433 49 I N -0.762 119.753 120.570 -0.092 0.000 2.775 49 I HA 0.834 5.000 4.170 -0.007 0.000 0.295 49 I C -0.143 175.982 176.117 0.013 0.000 1.287 49 I CA -1.464 59.795 61.300 -0.068 0.000 1.029 49 I CB 1.905 39.868 38.000 -0.062 0.000 1.282 49 I HN 0.585 nan 8.210 nan 0.000 0.426 50 G N 3.045 111.846 108.800 0.002 0.000 2.828 50 G HA2 0.611 4.567 3.960 -0.007 0.000 0.244 50 G HA3 0.611 4.567 3.960 -0.007 0.000 0.244 50 G C -2.237 172.634 174.900 -0.048 0.000 1.365 50 G CA -1.402 43.710 45.100 0.020 0.000 1.041 50 G HN 0.463 nan 8.290 nan 0.000 0.560 51 P HA -0.059 nan 4.420 nan 0.000 0.217 51 P C 2.341 179.530 177.300 -0.184 0.000 1.148 51 P CA 2.189 64.976 63.100 -0.523 0.000 0.828 51 P CB -0.243 31.039 31.700 -0.698 0.000 0.783 52 L N -1.163 119.983 121.223 -0.129 0.000 2.127 52 L HA -0.165 4.171 4.340 -0.007 0.000 0.211 52 L C 2.363 179.225 176.870 -0.014 0.000 1.089 52 L CA 2.047 56.849 54.840 -0.064 0.000 0.757 52 L CB -2.125 39.901 42.059 -0.054 0.000 0.899 52 L HN -0.052 nan 8.230 nan 0.000 0.434 53 I N -0.550 120.028 120.570 0.014 0.000 2.353 53 I HA -0.146 4.020 4.170 -0.007 0.000 0.248 53 I C 2.652 178.811 176.117 0.068 0.000 1.119 53 I CA 1.337 62.677 61.300 0.066 0.000 1.417 53 I CB -1.043 37.024 38.000 0.112 0.000 1.078 53 I HN 0.270 nan 8.210 nan 0.000 0.421 54 V N 1.080 121.039 119.914 0.075 0.000 2.343 54 V HA -0.262 3.854 4.120 -0.007 0.000 0.247 54 V C 2.234 178.351 176.094 0.037 0.000 1.051 54 V CA 1.775 64.123 62.300 0.079 0.000 1.036 54 V CB -0.651 31.259 31.823 0.145 0.000 0.654 54 V HN 0.346 nan 8.190 nan 0.000 0.451 55 D N 0.418 120.822 120.400 0.007 0.000 2.117 55 D HA -0.137 4.499 4.640 -0.007 0.000 0.197 55 D C 2.231 178.536 176.300 0.008 0.000 0.987 55 D CA 1.695 55.694 54.000 -0.003 0.000 0.829 55 D CB -0.114 40.673 40.800 -0.022 0.000 0.961 55 D HN 0.464 nan 8.370 nan 0.000 0.460 56 A N 0.551 123.381 122.820 0.016 0.000 1.930 56 A HA -0.093 4.223 4.320 -0.007 0.000 0.217 56 A C 2.326 179.923 177.584 0.022 0.000 1.175 56 A CA 0.730 52.779 52.037 0.020 0.000 0.627 56 A CB -0.497 18.521 19.000 0.030 0.000 0.815 56 A HN 0.178 nan 8.150 nan 0.000 0.443 57 I N -1.274 119.313 120.570 0.028 0.000 2.500 57 I HA -0.138 4.028 4.170 -0.007 0.000 0.252 57 I C 2.548 178.680 176.117 0.024 0.000 1.142 57 I CA 1.118 62.433 61.300 0.026 0.000 1.451 57 I CB -0.137 37.883 38.000 0.034 0.000 1.093 57 I HN 0.269 nan 8.210 nan 0.000 0.430 58 R N 2.013 122.526 120.500 0.022 0.000 2.083 58 R HA -0.140 4.195 4.340 -0.007 0.000 0.237 58 R C -0.697 175.613 176.300 0.016 0.000 1.137 58 R CA 1.920 58.031 56.100 0.019 0.000 0.951 58 R CB -1.693 28.616 30.300 0.016 0.000 0.851 58 R HN 0.208 nan 8.270 nan 0.000 0.434 59 P HA -0.042 nan 4.420 nan 0.000 0.229 59 P C 0.641 177.951 177.300 0.016 0.000 1.160 59 P CA 1.046 64.154 63.100 0.014 0.000 0.777 59 P CB 0.015 31.721 31.700 0.011 0.000 0.814 60 L N -2.070 119.165 121.223 0.019 0.000 2.509 60 L HA 0.152 4.488 4.340 -0.007 0.000 0.222 60 L C 1.051 177.937 176.870 0.027 0.000 1.123 60 L CA 0.549 55.402 54.840 0.022 0.000 0.856 60 L CB -0.241 41.831 42.059 0.022 0.000 0.985 60 L HN 0.006 nan 8.230 nan 0.000 0.456 61 T N -1.126 113.445 114.554 0.028 0.000 2.923 61 T HA 0.251 4.596 4.350 -0.007 0.000 0.311 61 T C 0.262 174.980 174.700 0.029 0.000 1.183 61 T CA -0.619 61.501 62.100 0.034 0.000 1.020 61 T CB 1.891 70.785 68.868 0.043 0.000 1.165 61 T HN -0.030 nan 8.240 nan 0.000 0.482 62 K N 1.512 121.931 120.400 0.032 0.000 2.426 62 K HA 0.176 4.492 4.320 -0.007 0.000 0.193 62 K C 0.661 177.281 176.600 0.033 0.000 1.028 62 K CA -0.037 56.267 56.287 0.029 0.000 1.047 62 K CB 0.260 32.778 32.500 0.031 0.000 0.821 62 K HN 0.293 nan 8.250 nan 0.000 0.513 63 K N 1.506 121.933 120.400 0.046 0.000 2.219 63 K HA 0.072 4.388 4.320 -0.007 0.000 0.258 63 K C 0.146 176.765 176.600 0.032 0.000 1.008 63 K CA 0.145 56.473 56.287 0.067 0.000 0.928 63 K CB 0.516 33.074 32.500 0.095 0.000 0.983 63 K HN -0.133 nan 8.250 nan 0.000 0.484 64 T N 2.535 117.096 114.554 0.011 0.000 2.871 64 T HA 0.068 4.414 4.350 -0.007 0.000 0.296 64 T C 0.413 175.036 174.700 -0.129 0.000 0.998 64 T CA 0.034 62.026 62.100 -0.179 0.000 1.162 64 T CB -0.030 68.494 68.868 -0.573 0.000 0.947 64 T HN 0.192 nan 8.240 nan 0.000 0.536 65 L N 4.038 125.185 121.223 -0.128 0.000 2.257 65 L HA 0.373 4.709 4.340 -0.007 0.000 0.290 65 L C 0.282 177.059 176.870 -0.155 0.000 1.044 65 L CA -0.754 54.036 54.840 -0.082 0.000 0.810 65 L CB 0.864 42.905 42.059 -0.030 0.000 1.193 65 L HN 0.570 nan 8.230 nan 0.000 0.425 66 D N 3.748 124.073 120.400 -0.125 0.000 2.454 66 D HA 0.323 4.959 4.640 -0.007 0.000 0.225 66 D C -0.879 175.327 176.300 -0.157 0.000 1.081 66 D CA -0.287 53.627 54.000 -0.143 0.000 0.864 66 D CB 1.379 42.193 40.800 0.022 0.000 1.040 66 D HN 0.083 nan 8.370 nan 0.000 0.517 67 V N 5.293 125.106 119.914 -0.170 0.000 2.328 67 V HA 0.211 4.327 4.120 -0.007 0.000 0.278 67 V C 0.054 176.039 176.094 -0.181 0.000 1.021 67 V CA -0.864 61.298 62.300 -0.231 0.000 0.838 67 V CB 1.046 32.720 31.823 -0.250 0.000 0.999 67 V HN 0.603 nan 8.190 nan 0.000 0.447 68 H N 6.297 125.185 119.070 -0.303 0.000 2.652 68 H HA 0.456 5.007 4.556 -0.008 0.000 0.298 68 H C -0.858 174.357 175.328 -0.187 0.000 1.076 68 H CA -0.950 55.005 56.048 -0.155 0.000 1.360 68 H CB 0.905 30.664 29.762 -0.005 0.000 1.421 68 H HN 0.541 nan 8.280 nan 0.000 0.464 69 L N 7.337 128.500 121.223 -0.101 0.000 2.288 69 L HA 0.201 4.537 4.340 -0.007 0.000 0.283 69 L C 0.345 177.076 176.870 -0.233 0.000 1.072 69 L CA -0.140 54.545 54.840 -0.259 0.000 0.862 69 L CB 0.754 42.682 42.059 -0.218 0.000 1.245 69 L HN 0.673 nan 8.230 nan 0.000 0.432 70 M N 6.389 125.747 119.600 -0.404 0.000 3.512 70 M HA 0.315 4.791 4.480 -0.007 0.000 0.231 70 M C -0.683 175.449 176.300 -0.280 0.000 1.345 70 M CA -0.257 54.800 55.300 -0.405 0.000 1.504 70 M CB 0.010 32.417 32.600 -0.322 0.000 1.074 70 M HN 0.434 nan 8.290 nan 0.000 0.615 71 I N 0.108 120.441 120.570 -0.395 0.000 2.994 71 I HA 0.573 4.739 4.170 -0.007 0.000 0.306 71 I C -0.686 175.306 176.117 -0.209 0.000 1.195 71 I CA -1.132 60.070 61.300 -0.164 0.000 1.001 71 I CB 1.106 39.074 38.000 -0.054 0.000 1.244 71 I HN 0.110 nan 8.210 nan 0.000 0.437 72 V N 0.849 120.774 119.914 0.019 0.000 2.834 72 V HA 0.452 4.568 4.120 -0.007 0.000 0.301 72 V C 0.656 176.786 176.094 0.060 0.000 1.066 72 V CA -0.109 62.226 62.300 0.059 0.000 1.052 72 V CB 0.624 32.530 31.823 0.138 0.000 1.021 72 V HN 1.066 nan 8.190 nan 0.000 0.480 73 E N 2.604 122.829 120.200 0.042 0.000 2.230 73 E HA -0.152 4.194 4.350 -0.007 0.000 0.206 73 E C -1.505 175.137 176.600 0.070 0.000 1.309 73 E CA 0.511 56.942 56.400 0.051 0.000 0.697 73 E CB -0.306 29.430 29.700 0.060 0.000 1.146 73 E HN 0.876 nan 8.360 nan 0.000 0.363 74 P HA -0.245 nan 4.420 nan 0.000 0.218 74 P C 1.247 178.604 177.300 0.096 0.000 1.149 74 P CA 1.649 64.798 63.100 0.082 0.000 0.817 74 P CB -0.092 31.614 31.700 0.009 0.000 0.785 75 E N 1.511 121.751 120.200 0.067 0.000 2.219 75 E HA -0.240 4.106 4.350 -0.007 0.000 0.198 75 E C 1.893 178.484 176.600 -0.014 0.000 0.998 75 E CA 1.262 57.693 56.400 0.052 0.000 0.818 75 E CB -0.814 28.938 29.700 0.087 0.000 0.741 75 E HN 0.273 nan 8.360 nan 0.000 0.477 76 K N -0.175 120.171 120.400 -0.091 0.000 2.147 76 K HA -0.139 4.177 4.320 -0.007 0.000 0.205 76 K C 0.891 177.174 176.600 -0.528 0.000 1.049 76 K CA 1.428 57.507 56.287 -0.347 0.000 0.936 76 K CB -0.032 32.163 32.500 -0.508 0.000 0.722 76 K HN 0.248 nan 8.250 nan 0.000 0.446 77 Y N -1.829 118.532 120.300 0.101 0.000 2.500 77 Y HA 0.083 4.630 4.550 -0.004 0.000 0.246 77 Y C 1.479 177.524 175.900 0.242 0.000 1.146 77 Y CA -0.508 57.690 58.100 0.162 0.000 1.230 77 Y CB 0.744 39.365 38.460 0.269 0.000 1.214 77 Y HN -0.208 nan 8.280 nan 0.000 0.526 78 V N 0.588 120.644 119.914 0.237 0.000 2.255 78 V HA -0.343 3.773 4.120 -0.007 0.000 0.247 78 V C 2.277 178.475 176.094 0.172 0.000 1.051 78 V CA 2.536 64.954 62.300 0.197 0.000 1.018 78 V CB -0.247 31.634 31.823 0.097 0.000 0.641 78 V HN 0.440 nan 8.190 nan 0.000 0.445 79 E N -0.292 119.968 120.200 0.099 0.000 2.085 79 E HA -0.263 4.082 4.350 -0.007 0.000 0.194 79 E C 1.896 178.533 176.600 0.062 0.000 0.994 79 E CA 1.593 58.031 56.400 0.062 0.000 0.801 79 E CB -0.095 29.619 29.700 0.023 0.000 0.743 79 E HN 0.613 nan 8.360 nan 0.000 0.453 80 D N -0.372 120.064 120.400 0.060 0.000 2.117 80 D HA -0.163 4.472 4.640 -0.007 0.000 0.197 80 D C 1.645 177.888 176.300 -0.094 0.000 0.987 80 D CA 0.934 54.915 54.000 -0.032 0.000 0.829 80 D CB -0.274 40.488 40.800 -0.063 0.000 0.961 80 D HN 0.233 nan 8.370 nan 0.000 0.460 81 F N 1.278 121.258 119.950 0.051 0.000 2.206 81 F HA 0.004 4.527 4.527 -0.006 0.000 0.298 81 F C 2.459 178.261 175.800 0.004 0.000 1.090 81 F CA 0.724 58.736 58.000 0.021 0.000 1.323 81 F CB -0.480 38.531 39.000 0.019 0.000 1.028 81 F HN -0.099 nan 8.300 nan 0.000 0.492 82 A N 0.479 123.403 122.820 0.172 0.000 1.902 82 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 82 A C 2.366 179.979 177.584 0.049 0.000 1.181 82 A CA 2.441 54.531 52.037 0.088 0.000 0.623 82 A CB -1.223 17.815 19.000 0.063 0.000 0.818 82 A HN 0.293 nan 8.150 nan 0.000 0.443 83 K N -0.479 119.939 120.400 0.030 0.000 2.057 83 K HA 0.163 4.479 4.320 -0.007 0.000 0.207 83 K C 2.319 178.917 176.600 -0.002 0.000 1.049 83 K CA 1.930 58.220 56.287 0.005 0.000 0.931 83 K CB -1.413 31.081 32.500 -0.010 0.000 0.714 83 K HN 0.967 nan 8.250 nan 0.000 0.440 84 A N -0.860 121.953 122.820 -0.011 0.000 2.067 84 A HA 0.371 4.687 4.320 -0.007 0.000 0.219 84 A C 2.048 179.643 177.584 0.018 0.000 1.158 84 A CA 1.729 53.756 52.037 -0.016 0.000 0.661 84 A CB -0.376 18.588 19.000 -0.061 0.000 0.801 84 A HN 1.659 nan 8.150 nan 0.000 0.452 85 G N -2.829 105.992 108.800 0.035 0.000 2.155 85 G HA2 0.268 4.224 3.960 -0.007 0.000 0.130 85 G HA3 0.268 4.224 3.960 -0.007 0.000 0.130 85 G C 0.236 175.153 174.900 0.029 0.000 1.027 85 G CA -0.000 45.116 45.100 0.027 0.000 0.705 85 G HN 1.406 nan 8.290 nan 0.000 0.496 86 A N 0.269 123.125 122.820 0.060 0.000 2.520 86 A HA 0.515 4.830 4.320 -0.007 0.000 0.245 86 A C 1.132 178.702 177.584 -0.024 0.000 1.072 86 A CA 1.041 53.095 52.037 0.029 0.000 0.761 86 A CB 0.320 19.361 19.000 0.069 0.000 1.004 86 A HN 0.214 nan 8.150 nan 0.000 0.499 87 D N 1.303 121.653 120.400 -0.083 0.000 2.323 87 D HA 0.138 4.774 4.640 -0.007 0.000 0.218 87 D C 0.297 176.506 176.300 -0.153 0.000 0.973 87 D CA 1.077 55.005 54.000 -0.119 0.000 0.890 87 D CB 0.196 40.893 40.800 -0.173 0.000 1.011 87 D HN 0.582 nan 8.370 nan 0.000 0.499 88 I N 1.546 121.992 120.570 -0.206 0.000 2.404 88 I HA 0.332 4.498 4.170 -0.007 0.000 0.293 88 I C -0.451 175.589 176.117 -0.127 0.000 0.992 88 I CA -0.605 60.580 61.300 -0.191 0.000 1.149 88 I CB 2.394 40.202 38.000 -0.321 0.000 1.315 88 I HN -0.320 nan 8.210 nan 0.000 0.446 89 I N 5.230 125.750 120.570 -0.083 0.000 2.410 89 I HA 0.264 4.430 4.170 -0.007 0.000 0.286 89 I C -0.108 175.977 176.117 -0.053 0.000 1.009 89 I CA -0.299 60.954 61.300 -0.078 0.000 1.111 89 I CB 1.889 39.860 38.000 -0.048 0.000 1.262 89 I HN 0.578 nan 8.210 nan 0.000 0.443 90 S N 6.440 122.114 115.700 -0.043 0.000 2.472 90 S HA 0.841 5.306 4.470 -0.007 0.000 0.303 90 S C -0.484 174.129 174.600 0.021 0.000 1.099 90 S CA -0.631 57.560 58.200 -0.015 0.000 1.077 90 S CB 1.867 65.051 63.200 -0.027 0.000 1.031 90 S HN 0.486 nan 8.310 nan 0.000 0.487 91 V N 0.137 120.051 119.914 0.000 0.000 2.914 91 V HA 0.610 4.726 4.120 -0.007 0.000 0.314 91 V C -0.388 175.701 176.094 -0.008 0.000 1.084 91 V CA -0.948 61.365 62.300 0.022 0.000 0.963 91 V CB 1.346 33.178 31.823 0.014 0.000 1.025 91 V HN 1.014 nan 8.190 nan 0.000 0.432 92 H N 1.397 120.412 119.070 -0.092 0.000 2.629 92 H HA 0.314 4.865 4.556 -0.008 0.000 0.357 92 H C 1.039 176.372 175.328 0.008 0.000 1.121 92 H CA 0.713 56.725 56.048 -0.059 0.000 1.406 92 H CB 2.420 32.067 29.762 -0.192 0.000 1.456 92 H HN 0.816 nan 8.280 nan 0.000 0.579 93 V N 0.517 120.500 119.914 0.114 0.000 3.235 93 V HA 0.040 4.156 4.120 -0.007 0.000 0.259 93 V C 0.431 176.630 176.094 0.175 0.000 1.133 93 V CA 0.381 62.775 62.300 0.156 0.000 1.128 93 V CB -0.192 31.714 31.823 0.138 0.000 0.757 93 V HN 0.482 nan 8.190 nan 0.000 0.469 94 E N 0.942 121.213 120.200 0.119 0.000 2.413 94 E HA 0.121 4.466 4.350 -0.007 0.000 0.263 94 E C 0.955 177.704 176.600 0.250 0.000 1.015 94 E CA 0.198 56.634 56.400 0.060 0.000 0.916 94 E CB 0.174 29.955 29.700 0.134 0.000 0.947 94 E HN 0.419 nan 8.360 nan 0.000 0.440 95 H N 1.585 120.771 119.070 0.193 0.000 2.495 95 H HA -0.070 4.482 4.556 -0.007 0.000 0.287 95 H C 1.175 176.573 175.328 0.116 0.000 1.033 95 H CA 1.343 57.485 56.048 0.157 0.000 1.307 95 H CB -0.315 29.541 29.762 0.155 0.000 1.401 95 H HN 0.589 nan 8.280 nan 0.000 0.555 96 N N -0.066 118.790 118.700 0.261 0.000 2.521 96 N HA 0.059 4.795 4.740 -0.007 0.000 0.188 96 N C 1.475 177.144 175.510 0.265 0.000 1.146 96 N CA 0.737 53.910 53.050 0.205 0.000 0.893 96 N CB 0.311 38.876 38.487 0.130 0.000 0.975 96 N HN 0.173 nan 8.380 nan 0.000 0.451 97 A N -0.026 122.965 122.820 0.285 0.000 2.010 97 A HA 0.341 4.657 4.320 -0.007 0.000 0.210 97 A C 0.780 178.384 177.584 0.033 0.000 1.479 97 A CA -0.027 52.078 52.037 0.112 0.000 0.748 97 A CB -0.019 18.882 19.000 -0.166 0.000 1.125 97 A HN 0.199 nan 8.150 nan 0.000 0.522 98 S N 1.269 117.005 115.700 0.060 0.000 2.420 98 S HA 0.452 4.918 4.470 -0.007 0.000 0.313 98 S C -2.108 172.460 174.600 -0.053 0.000 1.079 98 S CA -1.086 57.115 58.200 0.001 0.000 1.104 98 S CB 1.510 64.756 63.200 0.077 0.000 0.969 98 S HN 0.258 nan 8.310 nan 0.000 0.471 99 P HA -0.021 nan 4.420 nan 0.000 0.218 99 P C 0.034 177.137 177.300 -0.328 0.000 1.152 99 P CA 0.918 63.751 63.100 -0.446 0.000 0.826 99 P CB 0.053 31.298 31.700 -0.757 0.000 0.790 100 H N -1.916 117.190 119.070 0.060 0.000 2.439 100 H HA 0.273 4.825 4.556 -0.006 0.000 0.228 100 H C 0.808 176.194 175.328 0.096 0.000 1.423 100 H CA -0.732 55.356 56.048 0.067 0.000 1.386 100 H CB 0.175 29.964 29.762 0.045 0.000 1.641 100 H HN -0.136 nan 8.280 nan 0.000 0.508 101 L N 1.277 122.612 121.223 0.186 0.000 2.034 101 L HA -0.271 4.065 4.340 -0.007 0.000 0.217 101 L C 2.579 179.553 176.870 0.173 0.000 1.077 101 L CA 2.113 57.058 54.840 0.174 0.000 0.769 101 L CB -0.827 41.349 42.059 0.196 0.000 0.890 101 L HN 0.631 nan 8.230 nan 0.000 0.435 102 H N -0.362 118.778 119.070 0.117 0.000 2.353 102 H HA -0.183 4.369 4.556 -0.007 0.000 0.300 102 H C 2.403 177.777 175.328 0.077 0.000 1.090 102 H CA 1.967 58.070 56.048 0.091 0.000 1.327 102 H CB 0.078 29.888 29.762 0.080 0.000 1.383 102 H HN 0.358 nan 8.280 nan 0.000 0.508 103 R N -0.034 120.579 120.500 0.188 0.000 2.081 103 R HA -0.093 4.243 4.340 -0.007 0.000 0.235 103 R C 2.123 178.440 176.300 0.028 0.000 1.131 103 R CA 1.726 57.885 56.100 0.097 0.000 0.960 103 R CB -0.167 30.183 30.300 0.082 0.000 0.856 103 R HN 0.315 nan 8.270 nan 0.000 0.436 104 T N 1.806 116.402 114.554 0.070 0.000 2.777 104 T HA -0.084 4.262 4.350 -0.007 0.000 0.266 104 T C 1.900 176.602 174.700 0.003 0.000 1.040 104 T CA 1.180 63.311 62.100 0.052 0.000 1.141 104 T CB -0.136 68.784 68.868 0.085 0.000 0.868 104 T HN 0.176 nan 8.240 nan 0.000 0.444 105 L N 0.467 121.674 121.223 -0.026 0.000 2.042 105 L HA -0.147 4.188 4.340 -0.007 0.000 0.210 105 L C 2.912 179.724 176.870 -0.096 0.000 1.076 105 L CA 1.031 55.835 54.840 -0.061 0.000 0.749 105 L CB -0.826 41.185 42.059 -0.080 0.000 0.893 105 L HN 0.374 nan 8.230 nan 0.000 0.432 106 C N -0.764 118.437 119.300 -0.165 0.000 2.429 106 C HA -0.192 4.263 4.460 -0.007 0.000 0.277 106 C C 2.914 177.872 174.990 -0.053 0.000 1.262 106 C CA 0.944 59.882 59.018 -0.133 0.000 1.733 106 C CB -0.769 26.873 27.740 -0.163 0.000 2.010 106 C HN 0.569 nan 8.230 nan 0.000 0.483 107 Q N 0.477 120.257 119.800 -0.033 0.000 2.096 107 Q HA -0.184 4.152 4.340 -0.007 0.000 0.204 107 Q C 2.043 178.041 176.000 -0.004 0.000 0.982 107 Q CA 1.757 57.554 55.803 -0.009 0.000 0.850 107 Q CB -0.178 28.562 28.738 0.004 0.000 0.901 107 Q HN 0.675 nan 8.270 nan 0.000 0.422 108 I N 0.100 120.666 120.570 -0.006 0.000 2.226 108 I HA -0.277 3.888 4.170 -0.007 0.000 0.245 108 I C 2.488 178.602 176.117 -0.006 0.000 1.100 108 I CA 1.244 62.544 61.300 -0.000 0.000 1.374 108 I CB -0.138 37.859 38.000 -0.004 0.000 1.057 108 I HN 0.145 nan 8.210 nan 0.000 0.413 109 R N 0.528 121.019 120.500 -0.015 0.000 2.092 109 R HA -0.125 4.211 4.340 -0.007 0.000 0.231 109 R C 2.109 178.406 176.300 -0.006 0.000 1.119 109 R CA 1.073 57.166 56.100 -0.011 0.000 0.970 109 R CB -0.212 30.078 30.300 -0.017 0.000 0.864 109 R HN 0.394 nan 8.270 nan 0.000 0.440 110 E N 0.504 120.699 120.200 -0.007 0.000 2.204 110 E HA -0.148 4.198 4.350 -0.007 0.000 0.195 110 E C 1.351 177.952 176.600 0.001 0.000 0.990 110 E CA 0.794 57.192 56.400 -0.002 0.000 0.821 110 E CB 0.024 29.723 29.700 -0.003 0.000 0.750 110 E HN 0.315 nan 8.360 nan 0.000 0.477 111 L N -0.382 120.843 121.223 0.003 0.000 2.599 111 L HA 0.102 4.438 4.340 -0.007 0.000 0.230 111 L C 1.284 178.157 176.870 0.005 0.000 1.141 111 L CA 0.336 55.179 54.840 0.006 0.000 0.877 111 L CB 0.017 42.084 42.059 0.013 0.000 1.009 111 L HN 0.265 nan 8.230 nan 0.000 0.447 112 G N -0.478 108.323 108.800 0.002 0.000 2.136 112 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.242 112 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.242 112 G C 0.246 175.145 174.900 -0.002 0.000 0.989 112 G CA -0.042 45.058 45.100 0.002 0.000 0.682 112 G HN 0.178 nan 8.290 nan 0.000 0.522 113 K N -0.229 120.168 120.400 -0.005 0.000 2.245 113 K HA 0.646 4.962 4.320 -0.007 0.000 0.234 113 K C 0.315 176.905 176.600 -0.017 0.000 1.021 113 K CA -0.810 55.467 56.287 -0.015 0.000 0.898 113 K CB 0.762 33.254 32.500 -0.014 0.000 1.163 113 K HN 0.042 nan 8.250 nan 0.000 0.459 114 K N 0.783 121.163 120.400 -0.032 0.000 2.172 114 K HA 0.454 4.770 4.320 -0.007 0.000 0.276 114 K C -0.455 176.131 176.600 -0.022 0.000 1.013 114 K CA -0.521 55.754 56.287 -0.019 0.000 0.913 114 K CB 1.581 34.064 32.500 -0.027 0.000 1.055 114 K HN 0.691 nan 8.250 nan 0.000 0.461 115 A N 1.869 124.687 122.820 -0.003 0.000 2.292 115 A HA 0.687 5.003 4.320 -0.007 0.000 0.319 115 A C 0.169 177.759 177.584 0.010 0.000 1.206 115 A CA -0.472 51.562 52.037 -0.005 0.000 0.835 115 A CB 1.018 20.012 19.000 -0.010 0.000 1.164 115 A HN 0.663 nan 8.150 nan 0.000 0.505 116 G N 0.235 109.035 108.800 -0.001 0.000 2.448 116 G HA2 0.684 4.640 3.960 -0.007 0.000 0.324 116 G HA3 0.684 4.640 3.960 -0.007 0.000 0.324 116 G C -0.450 174.443 174.900 -0.012 0.000 1.203 116 G CA 0.061 45.164 45.100 0.006 0.000 0.954 116 G HN 1.373 nan 8.290 nan 0.000 0.480 117 A N 0.845 123.657 122.820 -0.014 0.000 2.330 117 A HA 0.782 5.098 4.320 -0.007 0.000 0.327 117 A C -0.615 176.906 177.584 -0.106 0.000 1.155 117 A CA -0.542 51.475 52.037 -0.034 0.000 0.803 117 A CB 1.700 20.707 19.000 0.013 0.000 1.208 117 A HN 0.991 nan 8.150 nan 0.000 0.477 118 V N 2.634 122.418 119.914 -0.217 0.000 2.495 118 V HA 0.487 4.603 4.120 -0.007 0.000 0.298 118 V C -0.917 174.974 176.094 -0.338 0.000 1.031 118 V CA -0.478 61.585 62.300 -0.395 0.000 0.871 118 V CB 1.342 32.672 31.823 -0.820 0.000 0.988 118 V HN 0.717 nan 8.190 nan 0.000 0.432 119 L N 4.362 125.459 121.223 -0.211 0.000 2.325 119 L HA 0.524 4.860 4.340 -0.007 0.000 0.281 119 L C 0.300 177.143 176.870 -0.044 0.000 1.004 119 L CA -0.191 54.581 54.840 -0.113 0.000 0.823 119 L CB 1.405 43.411 42.059 -0.089 0.000 1.236 119 L HN 0.535 nan 8.230 nan 0.000 0.415 120 N N 4.211 122.945 118.700 0.057 0.000 2.340 120 N HA 0.075 4.811 4.740 -0.007 0.000 0.236 120 N C -1.631 173.865 175.510 -0.022 0.000 1.296 120 N CA -1.276 51.820 53.050 0.077 0.000 0.896 120 N CB 0.408 38.944 38.487 0.082 0.000 1.127 120 N HN 0.306 nan 8.380 nan 0.000 0.442 121 P HA -0.161 nan 4.420 nan 0.000 0.216 121 P C 1.144 178.399 177.300 -0.075 0.000 1.153 121 P CA 1.755 64.812 63.100 -0.072 0.000 0.858 121 P CB 0.102 31.751 31.700 -0.084 0.000 0.789 122 S N -2.817 112.840 115.700 -0.073 0.000 2.489 122 S HA -0.005 4.461 4.470 -0.007 0.000 0.228 122 S C 0.896 175.446 174.600 -0.083 0.000 0.995 122 S CA 0.483 58.641 58.200 -0.072 0.000 0.934 122 S CB -1.419 61.739 63.200 -0.069 0.000 0.771 122 S HN 0.017 nan 8.310 nan 0.000 0.522 123 T N 5.706 120.189 114.554 -0.118 0.000 2.814 123 T HA 0.378 4.724 4.350 -0.007 0.000 0.297 123 T C -2.379 172.258 174.700 -0.105 0.000 0.956 123 T CA -1.064 60.916 62.100 -0.200 0.000 1.123 123 T CB 1.143 69.821 68.868 -0.317 0.000 0.902 123 T HN 0.354 nan 8.240 nan 0.000 0.528 124 P HA 0.256 nan 4.420 nan 0.000 0.276 124 P C 0.597 177.987 177.300 0.150 0.000 1.252 124 P CA -0.561 62.591 63.100 0.088 0.000 0.802 124 P CB 1.022 32.811 31.700 0.148 0.000 1.035 125 L N 0.348 121.631 121.223 0.101 0.000 2.465 125 L HA -0.074 4.262 4.340 -0.007 0.000 0.224 125 L C 1.666 178.605 176.870 0.116 0.000 1.145 125 L CA 0.934 55.828 54.840 0.090 0.000 0.834 125 L CB -0.717 41.365 42.059 0.038 0.000 0.944 125 L HN 0.324 nan 8.230 nan 0.000 0.451 126 D N 0.245 120.727 120.400 0.136 0.000 2.263 126 D HA -0.185 4.450 4.640 -0.007 0.000 0.208 126 D C 1.836 178.179 176.300 0.072 0.000 0.971 126 D CA 1.259 55.299 54.000 0.067 0.000 0.867 126 D CB -0.062 40.760 40.800 0.036 0.000 0.929 126 D HN 0.326 nan 8.370 nan 0.000 0.492 127 F N 0.592 120.560 119.950 0.030 0.000 2.494 127 F HA -0.017 4.505 4.527 -0.008 0.000 0.298 127 F C 2.161 178.000 175.800 0.065 0.000 1.106 127 F CA 0.589 58.625 58.000 0.059 0.000 1.452 127 F CB -0.124 38.896 39.000 0.034 0.000 1.085 127 F HN -0.068 nan 8.300 nan 0.000 0.569 128 L N -1.181 120.147 121.223 0.175 0.000 2.616 128 L HA 0.093 4.429 4.340 -0.007 0.000 0.229 128 L C 2.040 178.909 176.870 -0.002 0.000 1.110 128 L CA 0.055 54.952 54.840 0.095 0.000 0.884 128 L CB -0.235 41.863 42.059 0.065 0.000 1.115 128 L HN -0.083 nan 8.230 nan 0.000 0.481 129 E N 1.178 121.316 120.200 -0.103 0.000 2.130 129 E HA -0.243 4.103 4.350 -0.007 0.000 0.196 129 E C 1.202 177.463 176.600 -0.566 0.000 0.998 129 E CA 2.066 58.225 56.400 -0.402 0.000 0.806 129 E CB -0.097 29.223 29.700 -0.633 0.000 0.738 129 E HN 0.576 nan 8.360 nan 0.000 0.459 130 Y N -1.693 118.634 120.300 0.045 0.000 2.481 130 Y HA 0.176 4.721 4.550 -0.008 0.000 0.247 130 Y C 1.439 177.395 175.900 0.092 0.000 1.151 130 Y CA 0.227 58.355 58.100 0.047 0.000 1.238 130 Y CB 1.098 39.571 38.460 0.020 0.000 1.179 130 Y HN 0.085 nan 8.280 nan 0.000 0.524 131 V N -4.170 115.854 119.914 0.184 0.000 3.605 131 V HA 0.075 4.191 4.120 -0.007 0.000 0.284 131 V C 1.652 177.808 176.094 0.104 0.000 1.386 131 V CA 0.023 62.435 62.300 0.186 0.000 1.053 131 V CB -0.053 31.881 31.823 0.184 0.000 0.857 131 V HN 0.182 nan 8.190 nan 0.000 0.436 132 L N 1.649 122.908 121.223 0.060 0.000 2.051 132 L HA -0.004 4.332 4.340 -0.007 0.000 0.214 132 L C -0.008 176.884 176.870 0.037 0.000 1.076 132 L CA 2.579 57.440 54.840 0.034 0.000 0.758 132 L CB -1.679 40.383 42.059 0.004 0.000 0.890 132 L HN 0.302 nan 8.230 nan 0.000 0.433 133 P HA -0.126 nan 4.420 nan 0.000 0.219 133 P C 1.246 178.571 177.300 0.042 0.000 1.146 133 P CA 1.523 64.649 63.100 0.045 0.000 0.808 133 P CB -0.087 31.649 31.700 0.061 0.000 0.779 134 V N -5.755 114.187 119.914 0.046 0.000 3.376 134 V HA 0.254 4.370 4.120 -0.007 0.000 0.313 134 V C 0.145 176.244 176.094 0.007 0.000 1.393 134 V CA -0.494 61.813 62.300 0.012 0.000 1.125 134 V CB -1.313 30.485 31.823 -0.042 0.000 1.037 134 V HN -0.091 nan 8.190 nan 0.000 0.440 135 C N 2.070 121.386 119.300 0.026 0.000 2.285 135 C HA 0.468 4.924 4.460 -0.007 0.000 0.335 135 C C 1.405 176.421 174.990 0.045 0.000 1.267 135 C CA -0.346 58.692 59.018 0.034 0.000 1.762 135 C CB 0.298 28.063 27.740 0.041 0.000 2.365 135 C HN 0.560 nan 8.230 nan 0.000 0.527 136 D N 1.188 121.625 120.400 0.061 0.000 2.289 136 D HA 0.067 4.703 4.640 -0.007 0.000 0.207 136 D C 0.196 176.615 176.300 0.197 0.000 0.966 136 D CA 0.940 55.003 54.000 0.104 0.000 0.868 136 D CB 0.568 41.433 40.800 0.108 0.000 0.943 136 D HN 0.506 nan 8.370 nan 0.000 0.514 137 L N 0.516 121.841 121.223 0.170 0.000 2.472 137 L HA 0.338 4.673 4.340 -0.007 0.000 0.260 137 L C -1.963 174.980 176.870 0.122 0.000 0.963 137 L CA -0.676 54.302 54.840 0.231 0.000 0.829 137 L CB 2.608 44.808 42.059 0.234 0.000 1.348 137 L HN -0.325 nan 8.230 nan 0.000 0.408 138 I N 4.869 125.510 120.570 0.118 0.000 2.406 138 I HA 0.374 4.539 4.170 -0.007 0.000 0.290 138 I C -0.850 175.286 176.117 0.031 0.000 0.999 138 I CA -0.598 60.732 61.300 0.049 0.000 1.124 138 I CB 1.676 39.699 38.000 0.039 0.000 1.289 138 I HN 0.445 nan 8.210 nan 0.000 0.441 139 L N 7.984 129.181 121.223 -0.043 0.000 2.280 139 L HA 0.552 4.888 4.340 -0.007 0.000 0.287 139 L C -0.623 176.184 176.870 -0.105 0.000 1.023 139 L CA -0.015 54.773 54.840 -0.086 0.000 0.819 139 L CB 0.850 42.795 42.059 -0.190 0.000 1.212 139 L HN 0.375 nan 8.230 nan 0.000 0.420 140 I N 6.509 127.042 120.570 -0.062 0.000 2.291 140 I HA 0.228 4.393 4.170 -0.007 0.000 0.290 140 I C -0.131 175.954 176.117 -0.053 0.000 1.050 140 I CA -0.454 60.814 61.300 -0.053 0.000 1.245 140 I CB 1.055 39.041 38.000 -0.023 0.000 1.405 140 I HN 0.521 nan 8.210 nan 0.000 0.478 141 M N 4.996 124.563 119.600 -0.054 0.000 2.219 141 M HA 0.063 4.539 4.480 -0.007 0.000 0.353 141 M C 1.039 177.308 176.300 -0.051 0.000 1.304 141 M CA 0.346 55.632 55.300 -0.023 0.000 1.115 141 M CB 0.698 33.320 32.600 0.037 0.000 1.664 141 M HN 0.598 nan 8.290 nan 0.000 0.459 142 S N 1.510 117.181 115.700 -0.049 0.000 2.650 142 S HA 0.410 4.876 4.470 -0.007 0.000 0.240 142 S C 0.152 174.660 174.600 -0.153 0.000 1.007 142 S CA -0.555 57.546 58.200 -0.164 0.000 0.984 142 S CB 0.374 63.511 63.200 -0.103 0.000 0.910 142 S HN 0.541 nan 8.310 nan 0.000 0.509 143 V N 1.269 121.152 119.914 -0.051 0.000 3.159 143 V HA 0.466 4.582 4.120 -0.007 0.000 0.308 143 V C -1.656 174.437 176.094 -0.002 0.000 1.190 143 V CA -1.183 61.100 62.300 -0.027 0.000 1.037 143 V CB 2.206 34.041 31.823 0.020 0.000 1.060 143 V HN 0.366 nan 8.190 nan 0.000 0.437 144 N N 3.993 122.690 118.700 -0.006 0.000 2.401 144 N HA 0.431 5.167 4.740 -0.007 0.000 0.255 144 N C -1.513 174.015 175.510 0.031 0.000 1.110 144 N CA 0.105 53.158 53.050 0.005 0.000 0.949 144 N CB 1.413 39.885 38.487 -0.025 0.000 1.110 144 N HN 0.786 nan 8.380 nan 0.000 0.490 151 S N 0.647 116.367 115.700 0.033 0.000 2.718 151 S HA 0.896 5.362 4.470 -0.007 0.000 0.300 151 S C 0.011 174.658 174.600 0.078 0.000 1.117 151 S CA -0.672 57.566 58.200 0.064 0.000 1.002 151 S CB 1.186 64.422 63.200 0.061 0.000 1.092 151 S HN 1.584 nan 8.310 nan 0.000 0.542 152 F N 1.334 121.265 119.950 -0.032 0.000 2.608 152 F HA 0.327 4.850 4.527 -0.007 0.000 0.380 152 F C -0.132 175.642 175.800 -0.044 0.000 1.083 152 F CA -0.468 57.505 58.000 -0.046 0.000 1.266 152 F CB -0.004 38.954 39.000 -0.071 0.000 1.076 152 F HN 0.442 nan 8.300 nan 0.000 0.574 153 I N 9.668 129.770 120.570 -0.781 0.000 2.301 153 I HA 0.159 4.325 4.170 -0.007 0.000 0.292 153 I C -1.354 174.311 176.117 -0.754 0.000 1.046 153 I CA -1.698 59.264 61.300 -0.562 0.000 1.282 153 I CB 1.159 38.926 38.000 -0.389 0.000 1.409 153 I HN 0.548 nan 8.210 nan 0.000 0.484 154 P HA -0.118 nan 4.420 nan 0.000 0.223 154 P C 0.881 178.109 177.300 -0.121 0.000 1.151 154 P CA 1.106 64.136 63.100 -0.116 0.000 0.787 154 P CB 0.328 32.041 31.700 0.021 0.000 0.788 155 E N 0.055 120.164 120.200 -0.152 0.000 2.409 155 E HA -0.092 4.253 4.350 -0.007 0.000 0.198 155 E C 1.834 178.369 176.600 -0.108 0.000 1.024 155 E CA 0.740 57.079 56.400 -0.101 0.000 0.861 155 E CB -0.865 28.781 29.700 -0.090 0.000 0.788 155 E HN 0.241 nan 8.360 nan 0.000 0.521 156 V N -1.899 117.907 119.914 -0.180 0.000 3.306 156 V HA -0.017 4.099 4.120 -0.007 0.000 0.264 156 V C 1.723 177.792 176.094 -0.042 0.000 1.149 156 V CA 0.662 62.884 62.300 -0.130 0.000 1.143 156 V CB -0.464 31.246 31.823 -0.189 0.000 0.767 156 V HN 0.175 nan 8.190 nan 0.000 0.476 157 L N 0.231 121.456 121.223 0.003 0.000 2.012 157 L HA -0.054 4.281 4.340 -0.007 0.000 0.210 157 L C 0.273 177.158 176.870 0.024 0.000 1.073 157 L CA 2.166 57.042 54.840 0.059 0.000 0.748 157 L CB -1.744 40.363 42.059 0.081 0.000 0.891 157 L HN 0.363 nan 8.230 nan 0.000 0.431 158 P HA -0.177 nan 4.420 nan 0.000 0.220 158 P C 1.357 178.658 177.300 0.002 0.000 1.148 158 P CA 1.212 64.315 63.100 0.006 0.000 0.803 158 P CB 0.024 31.725 31.700 0.001 0.000 0.782 159 K N -0.057 120.340 120.400 -0.006 0.000 2.057 159 K HA -0.102 4.213 4.320 -0.007 0.000 0.206 159 K C 1.905 178.506 176.600 0.002 0.000 1.050 159 K CA 1.227 57.510 56.287 -0.007 0.000 0.935 159 K CB -0.478 32.010 32.500 -0.021 0.000 0.715 159 K HN 0.075 nan 8.250 nan 0.000 0.439 160 I N 0.647 121.222 120.570 0.008 0.000 2.202 160 I HA -0.271 3.895 4.170 -0.007 0.000 0.242 160 I C 2.454 178.580 176.117 0.014 0.000 1.091 160 I CA 1.188 62.497 61.300 0.016 0.000 1.368 160 I CB -0.219 37.798 38.000 0.027 0.000 1.058 160 I HN 0.122 nan 8.210 nan 0.000 0.410 161 R N 0.819 121.328 120.500 0.014 0.000 2.091 161 R HA -0.150 4.186 4.340 -0.007 0.000 0.238 161 R C 2.453 178.758 176.300 0.008 0.000 1.136 161 R CA 1.594 57.702 56.100 0.013 0.000 0.959 161 R CB -0.551 29.759 30.300 0.015 0.000 0.856 161 R HN 0.385 nan 8.270 nan 0.000 0.437 162 A N 1.159 123.983 122.820 0.007 0.000 1.930 162 A HA -0.137 4.179 4.320 -0.007 0.000 0.217 162 A C 2.078 179.663 177.584 0.002 0.000 1.175 162 A CA 0.944 52.983 52.037 0.004 0.000 0.627 162 A CB -0.384 18.619 19.000 0.004 0.000 0.815 162 A HN 0.227 nan 8.150 nan 0.000 0.443 163 L N -0.246 120.980 121.223 0.004 0.000 2.046 163 L HA -0.103 4.233 4.340 -0.007 0.000 0.208 163 L C 2.365 179.236 176.870 0.001 0.000 1.077 163 L CA 2.376 57.218 54.840 0.004 0.000 0.747 163 L CB -0.647 41.417 42.059 0.009 0.000 0.896 163 L HN 0.383 nan 8.230 nan 0.000 0.432 164 R N 0.100 120.602 120.500 0.003 0.000 2.083 164 R HA -0.187 4.149 4.340 -0.007 0.000 0.237 164 R C 2.329 178.626 176.300 -0.005 0.000 1.137 164 R CA 2.509 58.608 56.100 -0.000 0.000 0.951 164 R CB -1.164 29.138 30.300 0.003 0.000 0.851 164 R HN 0.557 nan 8.270 nan 0.000 0.434 165 Q N 0.276 120.074 119.800 -0.003 0.000 2.084 165 Q HA -0.041 4.295 4.340 -0.007 0.000 0.202 165 Q C 2.339 178.333 176.000 -0.010 0.000 0.978 165 Q CA 1.995 57.794 55.803 -0.006 0.000 0.844 165 Q CB -0.627 28.109 28.738 -0.003 0.000 0.898 165 Q HN 0.607 nan 8.270 nan 0.000 0.426 166 M N -0.239 119.354 119.600 -0.012 0.000 2.082 166 M HA -0.195 4.281 4.480 -0.007 0.000 0.258 166 M C 2.557 178.845 176.300 -0.020 0.000 1.069 166 M CA 1.764 57.053 55.300 -0.019 0.000 1.102 166 M CB -0.486 32.102 32.600 -0.020 0.000 1.336 166 M HN 0.659 nan 8.290 nan 0.000 0.404 167 C N 0.336 119.626 119.300 -0.016 0.000 2.432 167 C HA -0.158 4.298 4.460 -0.007 0.000 0.277 167 C C 2.259 177.236 174.990 -0.021 0.000 1.249 167 C CA 0.858 59.865 59.018 -0.019 0.000 1.725 167 C CB -1.078 26.650 27.740 -0.020 0.000 2.028 167 C HN 0.548 nan 8.230 nan 0.000 0.477 168 D N 0.614 121.003 120.400 -0.019 0.000 2.097 168 D HA -0.116 4.520 4.640 -0.007 0.000 0.195 168 D C 2.067 178.357 176.300 -0.016 0.000 0.989 168 D CA 1.234 55.223 54.000 -0.019 0.000 0.827 168 D CB -0.544 40.247 40.800 -0.015 0.000 0.966 168 D HN 0.606 nan 8.370 nan 0.000 0.456 169 E N 0.063 120.254 120.200 -0.015 0.000 2.204 169 E HA -0.084 4.262 4.350 -0.007 0.000 0.195 169 E C 1.861 178.453 176.600 -0.014 0.000 0.990 169 E CA 0.528 56.920 56.400 -0.014 0.000 0.821 169 E CB 0.077 29.768 29.700 -0.014 0.000 0.750 169 E HN 0.142 nan 8.360 nan 0.000 0.477 170 R N -0.583 119.906 120.500 -0.017 0.000 2.317 170 R HA 0.074 4.410 4.340 -0.007 0.000 0.208 170 R C 0.784 177.076 176.300 -0.013 0.000 0.914 170 R CA 0.457 56.548 56.100 -0.015 0.000 1.060 170 R CB 0.605 30.894 30.300 -0.019 0.000 1.015 170 R HN 0.209 nan 8.270 nan 0.000 0.498 171 G N 1.486 110.277 108.800 -0.016 0.000 2.221 171 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.265 171 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.265 171 G C -0.098 174.789 174.900 -0.023 0.000 1.041 171 G CA 0.138 45.227 45.100 -0.018 0.000 0.807 171 G HN 0.162 nan 8.290 nan 0.000 0.502 172 L N -0.871 120.336 121.223 -0.026 0.000 2.334 172 L HA 0.721 5.057 4.340 -0.007 0.000 0.272 172 L C 0.131 176.971 176.870 -0.050 0.000 1.020 172 L CA -0.799 54.022 54.840 -0.032 0.000 0.812 172 L CB 1.902 43.948 42.059 -0.021 0.000 1.264 172 L HN 0.100 nan 8.230 nan 0.000 0.439 173 D N 1.316 121.672 120.400 -0.073 0.000 2.945 173 D HA 0.238 4.874 4.640 -0.007 0.000 0.340 173 D C -2.416 173.778 176.300 -0.177 0.000 1.240 173 D CA -1.078 52.849 54.000 -0.122 0.000 0.749 173 D CB 0.695 41.411 40.800 -0.140 0.000 1.217 173 D HN 0.137 nan 8.370 nan 0.000 0.514 174 P HA 0.159 nan 4.420 nan 0.000 0.274 174 P C -0.075 177.166 177.300 -0.099 0.000 1.237 174 P CA -0.406 62.644 63.100 -0.084 0.000 0.793 174 P CB 0.570 32.280 31.700 0.016 0.000 0.977 175 W N 1.203 122.557 121.300 0.090 0.000 2.347 175 W HA 0.116 4.771 4.660 -0.008 0.000 0.333 175 W C 0.547 177.107 176.519 0.069 0.000 1.383 175 W CA -0.070 57.344 57.345 0.115 0.000 1.283 175 W CB -0.355 29.260 29.460 0.258 0.000 1.253 175 W HN 0.145 nan 8.180 nan 0.000 0.563 176 I N 3.654 124.383 120.570 0.264 0.000 2.307 176 I HA 0.108 4.274 4.170 -0.007 0.000 0.287 176 I C 0.242 176.447 176.117 0.147 0.000 1.054 176 I CA -0.459 60.934 61.300 0.155 0.000 1.218 176 I CB 0.459 38.508 38.000 0.080 0.000 1.398 176 I HN 0.423 nan 8.210 nan 0.000 0.475 177 E N 5.821 126.096 120.200 0.125 0.000 2.242 177 E HA 0.621 4.967 4.350 -0.007 0.000 0.275 177 E C -1.405 175.194 176.600 -0.002 0.000 1.002 177 E CA -0.623 55.811 56.400 0.057 0.000 0.841 177 E CB 1.815 31.566 29.700 0.084 0.000 1.109 177 E HN 0.301 nan 8.360 nan 0.000 0.394 178 V N 3.171 123.063 119.914 -0.036 0.000 2.709 178 V HA 0.355 4.471 4.120 -0.007 0.000 0.308 178 V C -0.999 175.058 176.094 -0.062 0.000 1.062 178 V CA -0.855 61.429 62.300 -0.026 0.000 0.901 178 V CB 2.006 33.843 31.823 0.025 0.000 1.003 178 V HN 0.727 nan 8.190 nan 0.000 0.425 179 D N 2.250 122.624 120.400 -0.044 0.000 2.855 179 D HA 0.681 5.317 4.640 -0.007 0.000 0.241 179 D C -0.321 175.996 176.300 0.028 0.000 1.277 179 D CA 0.396 54.367 54.000 -0.048 0.000 0.918 179 D CB 1.801 42.533 40.800 -0.113 0.000 1.462 179 D HN 1.069 nan 8.370 nan 0.000 0.559 180 G N 1.611 110.448 108.800 0.062 0.000 2.400 180 G HA2 0.512 4.468 3.960 -0.007 0.000 0.199 180 G HA3 0.512 4.468 3.960 -0.007 0.000 0.199 180 G C 0.560 175.556 174.900 0.160 0.000 1.383 180 G CA 0.045 45.200 45.100 0.092 0.000 1.117 180 G HN 1.281 nan 8.290 nan 0.000 0.621 181 G N -0.132 108.734 108.800 0.110 0.000 2.143 181 G HA2 -0.144 3.812 3.960 -0.007 0.000 0.248 181 G HA3 -0.144 3.812 3.960 -0.007 0.000 0.248 181 G C 0.448 175.376 174.900 0.046 0.000 0.991 181 G CA 0.576 45.742 45.100 0.110 0.000 0.689 181 G HN 1.383 nan 8.290 nan 0.000 0.522 182 L N 0.035 121.261 121.223 0.004 0.000 2.292 182 L HA 0.668 5.004 4.340 -0.007 0.000 0.284 182 L C 0.636 177.465 176.870 -0.068 0.000 1.065 182 L CA -0.442 54.348 54.840 -0.083 0.000 0.806 182 L CB 1.219 43.222 42.059 -0.093 0.000 1.175 182 L HN 0.301 nan 8.230 nan 0.000 0.431 183 K N 2.210 122.557 120.400 -0.088 0.000 2.495 183 K HA 0.484 4.800 4.320 -0.007 0.000 0.268 183 K C -2.413 174.157 176.600 -0.049 0.000 1.008 183 K CA -1.757 54.497 56.287 -0.054 0.000 0.882 183 K CB 0.926 33.408 32.500 -0.030 0.000 1.443 183 K HN -0.051 nan 8.250 nan 0.000 0.447 184 P HA -0.265 nan 4.420 nan 0.000 0.216 184 P C 0.725 178.051 177.300 0.044 0.000 1.150 184 P CA 1.550 64.650 63.100 0.001 0.000 0.843 184 P CB -0.026 31.675 31.700 0.001 0.000 0.787 185 N N -0.150 118.574 118.700 0.041 0.000 2.270 185 N HA -0.134 4.602 4.740 -0.007 0.000 0.181 185 N C 1.020 176.631 175.510 0.168 0.000 1.016 185 N CA 1.537 54.645 53.050 0.096 0.000 0.870 185 N CB -0.661 37.864 38.487 0.063 0.000 0.979 185 N HN 0.180 nan 8.380 nan 0.000 0.431 186 N N -0.840 117.846 118.700 -0.024 0.000 2.171 186 N HA 0.053 4.789 4.740 -0.007 0.000 0.212 186 N C 0.729 175.907 175.510 -0.553 0.000 1.184 186 N CA 0.049 52.909 53.050 -0.316 0.000 0.888 186 N CB -0.278 37.992 38.487 -0.362 0.000 1.038 186 N HN -0.070 nan 8.380 nan 0.000 0.517 187 T N 0.730 115.124 114.554 -0.266 0.000 2.915 187 T HA -0.070 4.276 4.350 -0.007 0.000 0.269 187 T C 1.344 175.908 174.700 -0.226 0.000 1.071 187 T CA 1.272 63.220 62.100 -0.253 0.000 1.132 187 T CB -0.382 68.416 68.868 -0.117 0.000 0.878 187 T HN 0.556 nan 8.240 nan 0.000 0.479 188 W N 1.854 123.084 121.300 -0.117 0.000 2.331 188 W HA -0.225 4.431 4.660 -0.007 0.000 0.291 188 W C 1.417 177.881 176.519 -0.092 0.000 1.214 188 W CA 0.778 58.070 57.345 -0.089 0.000 1.228 188 W CB -0.995 28.423 29.460 -0.071 0.000 1.135 188 W HN 0.363 nan 8.180 nan 0.000 0.537 189 Q N 1.149 120.356 119.800 -0.988 0.000 2.079 189 Q HA -0.171 4.165 4.340 -0.007 0.000 0.200 189 Q C 2.694 178.482 176.000 -0.354 0.000 0.974 189 Q CA 2.820 58.093 55.803 -0.882 0.000 0.840 189 Q CB -0.504 27.555 28.738 -1.132 0.000 0.898 189 Q HN 0.362 nan 8.270 nan 0.000 0.430 190 V N -1.958 117.761 119.914 -0.326 0.000 2.548 190 V HA -0.134 3.982 4.120 -0.007 0.000 0.249 190 V C 1.947 178.004 176.094 -0.061 0.000 1.055 190 V CA 1.161 63.380 62.300 -0.136 0.000 1.065 190 V CB -0.647 31.112 31.823 -0.107 0.000 0.681 190 V HN 0.255 nan 8.190 nan 0.000 0.462 191 L N 0.111 121.303 121.223 -0.051 0.000 2.056 191 L HA -0.086 4.250 4.340 -0.007 0.000 0.207 191 L C 2.972 179.861 176.870 0.032 0.000 1.078 191 L CA 2.044 56.887 54.840 0.005 0.000 0.749 191 L CB -0.670 41.407 42.059 0.030 0.000 0.901 191 L HN 0.365 nan 8.230 nan 0.000 0.433 192 E N 0.212 120.448 120.200 0.060 0.000 2.150 192 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 192 E C 2.226 178.855 176.600 0.048 0.000 0.985 192 E CA 1.023 57.472 56.400 0.082 0.000 0.814 192 E CB -0.066 29.732 29.700 0.164 0.000 0.752 192 E HN 0.479 nan 8.360 nan 0.000 0.466 193 A N 0.386 123.220 122.820 0.024 0.000 2.067 193 A HA 0.042 4.358 4.320 -0.007 0.000 0.219 193 A C 1.884 179.479 177.584 0.019 0.000 1.158 193 A CA 1.499 53.548 52.037 0.020 0.000 0.661 193 A CB -0.139 18.869 19.000 0.014 0.000 0.801 193 A HN 0.389 nan 8.150 nan 0.000 0.452 194 G N -3.046 105.765 108.800 0.018 0.000 2.273 194 G HA2 0.255 4.211 3.960 -0.007 0.000 0.162 194 G HA3 0.255 4.211 3.960 -0.007 0.000 0.162 194 G C 0.345 175.258 174.900 0.022 0.000 1.006 194 G CA 0.063 45.174 45.100 0.017 0.000 0.704 194 G HN 1.379 nan 8.290 nan 0.000 0.487 195 A N 0.664 123.497 122.820 0.021 0.000 2.445 195 A HA 0.579 4.895 4.320 -0.007 0.000 0.242 195 A C 1.005 178.613 177.584 0.040 0.000 1.075 195 A CA 1.004 53.059 52.037 0.031 0.000 0.777 195 A CB 0.228 19.236 19.000 0.013 0.000 1.013 195 A HN 1.158 nan 8.150 nan 0.000 0.493 196 N N -0.474 118.278 118.700 0.085 0.000 2.118 196 N HA 0.376 5.112 4.740 -0.007 0.000 0.226 196 N C -0.492 175.095 175.510 0.130 0.000 1.305 196 N CA 0.536 53.661 53.050 0.125 0.000 0.890 196 N CB 0.659 39.240 38.487 0.158 0.000 1.118 196 N HN 0.741 nan 8.380 nan 0.000 0.511 197 A N 0.887 123.721 122.820 0.023 0.000 2.375 197 A HA 0.678 4.994 4.320 -0.007 0.000 0.295 197 A C -1.370 176.098 177.584 -0.193 0.000 1.066 197 A CA -0.608 51.287 52.037 -0.237 0.000 0.722 197 A CB 1.005 19.799 19.000 -0.342 0.000 1.206 197 A HN 0.135 nan 8.150 nan 0.000 0.435 198 I N 3.458 123.881 120.570 -0.245 0.000 2.389 198 I HA 0.335 4.501 4.170 -0.007 0.000 0.288 198 I C -0.255 175.747 176.117 -0.193 0.000 0.999 198 I CA -0.681 60.513 61.300 -0.177 0.000 1.129 198 I CB 1.257 39.169 38.000 -0.146 0.000 1.288 198 I HN 0.297 nan 8.210 nan 0.000 0.444 199 V N 5.595 125.401 119.914 -0.180 0.000 2.439 199 V HA 0.770 4.886 4.120 -0.007 0.000 0.282 199 V C 0.441 176.473 176.094 -0.103 0.000 1.039 199 V CA -0.441 61.749 62.300 -0.184 0.000 0.913 199 V CB 1.412 33.020 31.823 -0.358 0.000 0.983 199 V HN 0.897 nan 8.190 nan 0.000 0.460 200 A N 3.334 126.115 122.820 -0.065 0.000 2.449 200 A HA 0.884 5.200 4.320 -0.007 0.000 0.302 200 A C 0.410 178.009 177.584 0.026 0.000 1.048 200 A CA 0.131 52.148 52.037 -0.034 0.000 0.708 200 A CB 1.936 20.893 19.000 -0.072 0.000 1.274 200 A HN 0.879 nan 8.150 nan 0.000 0.410 201 G N 0.198 109.038 108.800 0.067 0.000 2.508 201 G HA2 0.292 4.247 3.960 -0.007 0.000 0.217 201 G HA3 0.292 4.247 3.960 -0.007 0.000 0.217 201 G C 1.629 176.628 174.900 0.164 0.000 2.004 201 G CA 1.083 46.279 45.100 0.160 0.000 0.750 201 G HN 1.378 nan 8.290 nan 0.000 0.730 202 S N 1.340 117.113 115.700 0.122 0.000 2.383 202 S HA -0.035 4.431 4.470 -0.007 0.000 0.229 202 S C 2.512 177.151 174.600 0.064 0.000 1.030 202 S CA 1.818 60.083 58.200 0.109 0.000 1.002 202 S CB -0.658 62.591 63.200 0.082 0.000 0.829 202 S HN 0.811 nan 8.310 nan 0.000 0.467 203 A N 0.802 123.636 122.820 0.025 0.000 2.076 203 A HA 0.103 4.419 4.320 -0.007 0.000 0.220 203 A C 2.226 179.777 177.584 -0.055 0.000 1.160 203 A CA 1.598 53.630 52.037 -0.009 0.000 0.653 203 A CB -0.646 18.340 19.000 -0.023 0.000 0.801 203 A HN 0.491 nan 8.150 nan 0.000 0.455 204 V N -2.473 117.361 119.914 -0.132 0.000 2.599 204 V HA 0.026 4.142 4.120 -0.007 0.000 0.237 204 V C 1.956 177.795 176.094 -0.425 0.000 1.081 204 V CA 1.075 63.164 62.300 -0.352 0.000 1.107 204 V CB -0.795 30.651 31.823 -0.628 0.000 0.808 204 V HN 0.490 nan 8.190 nan 0.000 0.486 205 F N 1.153 120.974 119.950 -0.214 0.000 2.407 205 F HA 0.026 4.549 4.527 -0.007 0.000 0.299 205 F C 1.926 177.781 175.800 0.091 0.000 1.097 205 F CA 0.794 58.682 58.000 -0.188 0.000 1.422 205 F CB -0.351 38.558 39.000 -0.151 0.000 1.067 205 F HN 0.221 nan 8.300 nan 0.000 0.539 206 N N 0.172 118.996 118.700 0.207 0.000 2.336 206 N HA 0.167 4.903 4.740 -0.007 0.000 0.189 206 N C 0.492 176.091 175.510 0.149 0.000 1.113 206 N CA 0.273 53.426 53.050 0.171 0.000 0.858 206 N CB -0.060 38.498 38.487 0.117 0.000 0.970 206 N HN 0.055 nan 8.380 nan 0.000 0.471 207 A N 1.680 124.600 122.820 0.167 0.000 2.351 207 A HA 0.354 4.670 4.320 -0.007 0.000 0.257 207 A C -0.910 176.754 177.584 0.134 0.000 1.087 207 A CA -0.934 51.182 52.037 0.131 0.000 0.798 207 A CB 0.434 19.501 19.000 0.111 0.000 1.033 207 A HN -0.008 nan 8.150 nan 0.000 0.488 208 P HA -0.034 nan 4.420 nan 0.000 0.225 208 P C -0.122 177.162 177.300 -0.027 0.000 1.156 208 P CA 0.912 64.021 63.100 0.015 0.000 0.787 208 P CB 0.184 31.890 31.700 0.009 0.000 0.802 209 N N -0.929 117.778 118.700 0.011 0.000 2.549 209 N HA 0.047 4.783 4.740 -0.007 0.000 0.290 209 N C 0.235 175.801 175.510 0.094 0.000 1.122 209 N CA -0.349 52.693 53.050 -0.014 0.000 0.885 209 N CB 0.892 39.370 38.487 -0.015 0.000 1.455 209 N HN -0.315 nan 8.380 nan 0.000 0.521 210 Y N 2.011 122.272 120.300 -0.066 0.000 2.181 210 Y HA -0.059 4.487 4.550 -0.007 0.000 0.288 210 Y C 2.357 178.197 175.900 -0.100 0.000 1.146 210 Y CA 1.472 59.505 58.100 -0.112 0.000 1.164 210 Y CB -0.925 37.454 38.460 -0.135 0.000 0.982 210 Y HN 0.706 nan 8.280 nan 0.000 0.515 211 A N 0.117 122.991 122.820 0.090 0.000 1.902 211 A HA -0.192 4.123 4.320 -0.007 0.000 0.217 211 A C 2.178 179.766 177.584 0.007 0.000 1.181 211 A CA 1.737 53.791 52.037 0.029 0.000 0.623 211 A CB -0.615 18.395 19.000 0.016 0.000 0.818 211 A HN 0.501 nan 8.150 nan 0.000 0.443 212 E N -0.345 119.862 120.200 0.012 0.000 2.106 212 E HA -0.077 4.269 4.350 -0.007 0.000 0.192 212 E C 2.323 178.920 176.600 -0.005 0.000 0.984 212 E CA 0.835 57.236 56.400 0.001 0.000 0.806 212 E CB -0.259 29.443 29.700 0.003 0.000 0.750 212 E HN 0.618 nan 8.360 nan 0.000 0.458 213 A N 1.232 124.052 122.820 -0.000 0.000 1.898 213 A HA -0.154 4.162 4.320 -0.007 0.000 0.216 213 A C 2.160 179.710 177.584 -0.057 0.000 1.181 213 A CA 0.992 53.015 52.037 -0.024 0.000 0.620 213 A CB -0.520 18.464 19.000 -0.027 0.000 0.819 213 A HN 0.121 nan 8.150 nan 0.000 0.442 214 I N -0.283 120.244 120.570 -0.071 0.000 2.252 214 I HA -0.259 3.906 4.170 -0.007 0.000 0.245 214 I C 2.929 179.007 176.117 -0.066 0.000 1.102 214 I CA 1.026 62.271 61.300 -0.092 0.000 1.385 214 I CB -0.253 37.686 38.000 -0.101 0.000 1.064 214 I HN 0.354 nan 8.210 nan 0.000 0.414 215 A N 0.732 123.525 122.820 -0.043 0.000 1.930 215 A HA -0.094 4.222 4.320 -0.007 0.000 0.217 215 A C 2.416 179.983 177.584 -0.029 0.000 1.175 215 A CA 1.739 53.757 52.037 -0.033 0.000 0.627 215 A CB -1.312 17.675 19.000 -0.022 0.000 0.815 215 A HN 0.460 nan 8.150 nan 0.000 0.443 216 G N -0.646 108.138 108.800 -0.026 0.000 2.408 216 G HA2 -0.067 3.889 3.960 -0.007 0.000 0.217 216 G HA3 -0.067 3.889 3.960 -0.007 0.000 0.217 216 G C 1.483 176.372 174.900 -0.018 0.000 1.150 216 G CA 1.194 46.284 45.100 -0.017 0.000 0.776 216 G HN 0.301 nan 8.290 nan 0.000 0.542 217 V N 0.518 120.409 119.914 -0.039 0.000 2.307 217 V HA -0.102 4.014 4.120 -0.007 0.000 0.245 217 V C 2.765 178.832 176.094 -0.045 0.000 1.045 217 V CA 1.990 64.260 62.300 -0.049 0.000 1.024 217 V CB -0.437 31.338 31.823 -0.080 0.000 0.651 217 V HN 0.373 nan 8.190 nan 0.000 0.449 218 R N 0.505 120.974 120.500 -0.052 0.000 2.081 218 R HA -0.123 4.213 4.340 -0.007 0.000 0.235 218 R C 1.189 177.475 176.300 -0.024 0.000 1.131 218 R CA 1.696 57.766 56.100 -0.051 0.000 0.960 218 R CB -0.077 30.189 30.300 -0.056 0.000 0.856 218 R HN 0.493 nan 8.270 nan 0.000 0.436 219 N N 0.455 119.147 118.700 -0.014 0.000 2.273 219 N HA -0.005 4.731 4.740 -0.007 0.000 0.231 219 N C -0.696 174.822 175.510 0.013 0.000 1.134 219 N CA 0.034 53.082 53.050 -0.003 0.000 0.856 219 N CB 1.102 39.583 38.487 -0.010 0.000 1.068 219 N HN 0.018 nan 8.380 nan 0.000 0.510 220 S N 0.943 116.663 115.700 0.033 0.000 2.537 220 S HA 0.119 4.584 4.470 -0.007 0.000 0.286 220 S C 0.107 174.775 174.600 0.115 0.000 1.299 220 S CA 0.332 58.583 58.200 0.084 0.000 1.067 220 S CB 0.519 63.788 63.200 0.115 0.000 0.864 220 S HN 0.118 nan 8.310 nan 0.000 0.494 221 K N 1.909 122.339 120.400 0.049 0.000 2.435 221 K HA 0.564 4.880 4.320 -0.007 0.000 0.251 221 K C 0.033 176.376 176.600 -0.427 0.000 0.954 221 K CA -0.941 55.292 56.287 -0.089 0.000 0.820 221 K CB 1.422 33.859 32.500 -0.104 0.000 1.292 221 K HN 0.664 nan 8.250 nan 0.000 0.436 222 R N 2.126 122.127 120.500 -0.832 0.000 2.638 222 R HA 0.114 4.449 4.340 -0.007 0.000 0.268 222 R C -2.021 173.859 176.300 -0.699 0.000 1.006 222 R CA -0.423 54.786 56.100 -1.485 0.000 1.088 222 R CB -1.491 27.993 30.300 -1.360 0.000 0.950 222 R HN 0.458 nan 8.270 nan 0.000 0.419 223 P HA 0.000 nan 4.420 nan 0.000 0.216 223 P CA 0.000 62.950 63.100 -0.249 0.000 0.800 223 P CB 0.000 31.629 31.700 -0.119 0.000 0.726