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 1fwr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLEVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFQFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP KGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.102 176.300 -0.331 0.000 1.140 1 M CA 0.000 54.913 55.300 -0.646 0.000 0.988 1 M CB 0.000 31.630 32.600 -1.618 0.000 1.302 2 K N 0.148 120.410 120.400 -0.231 0.000 2.519 2 K HA 0.012 4.331 4.320 -0.001 0.000 0.196 2 K C 0.167 176.733 176.600 -0.057 0.000 1.041 2 K CA 1.687 57.909 56.287 -0.108 0.000 0.954 2 K CB -0.179 32.271 32.500 -0.085 0.000 0.774 2 K HN 0.721 nan 8.250 nan 0.000 0.480 3 N N -0.585 118.065 118.700 -0.084 0.000 2.184 3 N HA 0.058 4.798 4.740 -0.001 0.000 0.206 3 N C -0.952 174.743 175.510 0.307 0.000 1.151 3 N CA -0.517 52.579 53.050 0.077 0.000 0.878 3 N CB 0.362 38.903 38.487 0.090 0.000 1.014 3 N HN 0.112 nan 8.380 nan 0.000 0.512 4 W N 1.975 123.274 121.300 -0.001 0.000 2.314 4 W HA 0.357 5.016 4.660 -0.001 0.000 0.310 4 W C 1.181 177.699 176.519 -0.002 0.000 1.075 4 W CA -1.362 55.982 57.345 -0.002 0.000 1.253 4 W CB 1.096 30.552 29.460 -0.007 0.000 1.238 4 W HN -0.128 nan 8.180 nan 0.000 0.440 5 K N 1.971 122.488 120.400 0.196 0.000 1.985 5 K HA -0.120 4.199 4.320 -0.001 0.000 0.210 5 K C 1.015 177.675 176.600 0.099 0.000 1.047 5 K CA 1.554 57.907 56.287 0.109 0.000 0.932 5 K CB -0.298 32.241 32.500 0.065 0.000 0.716 5 K HN 0.393 nan 8.250 nan 0.000 0.439 6 T N -0.886 113.718 114.554 0.085 0.000 2.829 6 T HA 0.474 4.824 4.350 -0.001 0.000 0.282 6 T C 0.034 174.792 174.700 0.097 0.000 0.990 6 T CA -0.570 61.566 62.100 0.061 0.000 1.028 6 T CB 1.345 70.226 68.868 0.022 0.000 0.951 6 T HN 0.243 nan 8.240 nan 0.000 0.460 7 S N 2.567 118.323 115.700 0.094 0.000 2.614 7 S HA 0.537 5.006 4.470 -0.001 0.000 0.265 7 S C 1.722 176.358 174.600 0.060 0.000 1.303 7 S CA -0.432 57.850 58.200 0.137 0.000 1.000 7 S CB 0.653 63.907 63.200 0.089 0.000 0.935 7 S HN 1.181 nan 8.310 nan 0.000 0.551 8 A N 0.509 123.386 122.820 0.095 0.000 2.015 8 A HA -0.030 4.289 4.320 -0.001 0.000 0.219 8 A C 2.094 179.639 177.584 -0.066 0.000 1.163 8 A CA 1.467 53.487 52.037 -0.028 0.000 0.646 8 A CB -1.045 17.963 19.000 0.013 0.000 0.806 8 A HN 1.021 nan 8.150 nan 0.000 0.448 9 E N 0.703 120.888 120.200 -0.025 0.000 2.077 9 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 9 E C 2.144 178.715 176.600 -0.048 0.000 0.989 9 E CA 1.657 58.035 56.400 -0.036 0.000 0.800 9 E CB -0.136 29.556 29.700 -0.013 0.000 0.746 9 E HN 0.714 nan 8.360 nan 0.000 0.452 10 S N 0.765 116.442 115.700 -0.039 0.000 2.382 10 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 10 S C 2.011 176.556 174.600 -0.092 0.000 1.027 10 S CA 1.004 59.176 58.200 -0.046 0.000 0.991 10 S CB -0.362 62.823 63.200 -0.025 0.000 0.823 10 S HN 0.252 nan 8.310 nan 0.000 0.469 11 I N 2.168 122.649 120.570 -0.148 0.000 2.226 11 I HA -0.079 4.090 4.170 -0.001 0.000 0.245 11 I C 2.314 178.274 176.117 -0.261 0.000 1.100 11 I CA 1.218 62.351 61.300 -0.279 0.000 1.374 11 I CB -1.288 36.425 38.000 -0.477 0.000 1.057 11 I HN 0.358 nan 8.210 nan 0.000 0.413 12 L N 0.168 121.280 121.223 -0.185 0.000 2.418 12 L HA -0.059 4.280 4.340 -0.001 0.000 0.218 12 L C 2.229 179.059 176.870 -0.067 0.000 1.125 12 L CA 1.216 55.980 54.840 -0.127 0.000 0.835 12 L CB -0.733 41.273 42.059 -0.088 0.000 0.953 12 L HN 0.330 nan 8.230 nan 0.000 0.454 13 T N -6.078 108.442 114.554 -0.056 0.000 3.081 13 T HA -0.010 4.339 4.350 -0.001 0.000 0.250 13 T C 1.664 176.348 174.700 -0.027 0.000 1.100 13 T CA 0.436 62.520 62.100 -0.027 0.000 1.038 13 T CB -0.088 68.770 68.868 -0.016 0.000 0.962 13 T HN 0.034 nan 8.240 nan 0.000 0.516 14 T N 1.462 115.988 114.554 -0.047 0.000 2.759 14 T HA 0.262 4.611 4.350 -0.001 0.000 0.269 14 T C 1.010 175.697 174.700 -0.021 0.000 1.042 14 T CA 1.379 63.456 62.100 -0.037 0.000 1.140 14 T CB -0.476 68.358 68.868 -0.057 0.000 0.864 14 T HN 0.764 nan 8.240 nan 0.000 0.455 15 G N 0.012 108.799 108.800 -0.022 0.000 2.677 15 G HA2 0.481 4.441 3.960 -0.001 0.000 0.291 15 G HA3 0.481 4.441 3.960 -0.001 0.000 0.291 15 G C -2.442 172.466 174.900 0.014 0.000 1.435 15 G CA -0.900 44.200 45.100 0.000 0.000 0.826 15 G HN -0.215 nan 8.290 nan 0.000 0.491 16 P HA 0.064 nan 4.420 nan 0.000 0.229 16 P C 0.225 177.586 177.300 0.102 0.000 1.160 16 P CA 0.556 63.703 63.100 0.078 0.000 0.777 16 P CB 0.570 32.329 31.700 0.099 0.000 0.814 17 V N 0.555 120.506 119.914 0.061 0.000 2.588 17 V HA 0.276 4.395 4.120 -0.001 0.000 0.304 17 V C -0.159 175.901 176.094 -0.057 0.000 1.042 17 V CA -0.849 61.458 62.300 0.010 0.000 0.877 17 V CB 2.793 34.601 31.823 -0.025 0.000 0.996 17 V HN -0.321 nan 8.190 nan 0.000 0.425 18 V N 6.705 126.571 119.914 -0.080 0.000 2.326 18 V HA 0.386 4.505 4.120 -0.001 0.000 0.281 18 V C -2.246 173.777 176.094 -0.118 0.000 1.015 18 V CA -1.730 60.522 62.300 -0.079 0.000 0.823 18 V CB 1.963 33.749 31.823 -0.061 0.000 1.009 18 V HN 0.740 nan 8.190 nan 0.000 0.436 19 P HA 0.156 nan 4.420 nan 0.000 0.276 19 P C -0.479 176.763 177.300 -0.097 0.000 1.235 19 P CA 0.001 62.997 63.100 -0.173 0.000 0.772 19 P CB 1.554 33.154 31.700 -0.166 0.000 0.871 20 V N 6.162 126.012 119.914 -0.106 0.000 2.284 20 V HA 0.191 4.310 4.120 -0.001 0.000 0.260 20 V C 0.809 176.866 176.094 -0.061 0.000 1.084 20 V CA -0.381 61.881 62.300 -0.064 0.000 0.894 20 V CB -0.309 31.481 31.823 -0.055 0.000 1.119 20 V HN 0.409 nan 8.190 nan 0.000 0.484 21 I N 4.311 124.850 120.570 -0.052 0.000 2.428 21 I HA 0.311 4.480 4.170 -0.001 0.000 0.289 21 I C -0.095 175.999 176.117 -0.039 0.000 1.019 21 I CA -0.238 61.036 61.300 -0.044 0.000 1.351 21 I CB 1.536 39.515 38.000 -0.035 0.000 1.412 21 I HN 0.211 nan 8.210 nan 0.000 0.513 22 V N 7.140 127.036 119.914 -0.031 0.000 2.378 22 V HA 0.308 4.427 4.120 -0.001 0.000 0.288 22 V C -0.178 175.901 176.094 -0.025 0.000 1.016 22 V CA -0.646 61.637 62.300 -0.029 0.000 0.840 22 V CB 1.638 33.447 31.823 -0.023 0.000 0.994 22 V HN 0.394 nan 8.190 nan 0.000 0.431 23 V N 5.819 125.715 119.914 -0.030 0.000 2.347 23 V HA 0.385 4.504 4.120 -0.001 0.000 0.280 23 V C 0.747 176.811 176.094 -0.050 0.000 1.021 23 V CA -0.517 61.765 62.300 -0.030 0.000 0.847 23 V CB 1.301 33.109 31.823 -0.025 0.000 0.990 23 V HN 0.854 nan 8.190 nan 0.000 0.444 24 K N 2.434 122.793 120.400 -0.067 0.000 2.334 24 K HA 0.253 4.572 4.320 -0.001 0.000 0.195 24 K C 0.233 176.763 176.600 -0.117 0.000 1.045 24 K CA 0.408 56.648 56.287 -0.079 0.000 1.004 24 K CB 0.471 32.931 32.500 -0.066 0.000 0.837 24 K HN 0.447 nan 8.250 nan 0.000 0.510 25 K N 1.609 121.893 120.400 -0.193 0.000 2.559 25 K HA 0.133 4.453 4.320 -0.001 0.000 0.249 25 K C 0.094 176.568 176.600 -0.210 0.000 0.958 25 K CA -0.234 55.894 56.287 -0.265 0.000 0.901 25 K CB 1.855 34.040 32.500 -0.526 0.000 1.124 25 K HN -0.129 nan 8.250 nan 0.000 0.437 26 L N 3.145 124.305 121.223 -0.105 0.000 2.197 26 L HA -0.222 4.117 4.340 -0.001 0.000 0.215 26 L C 1.464 178.334 176.870 -0.001 0.000 1.095 26 L CA 2.043 56.855 54.840 -0.046 0.000 0.764 26 L CB -0.204 41.834 42.059 -0.034 0.000 0.897 26 L HN 0.659 nan 8.230 nan 0.000 0.436 27 E N -1.591 118.613 120.200 0.006 0.000 2.338 27 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 27 E C 1.349 178.128 176.600 0.299 0.000 1.007 27 E CA 1.094 57.570 56.400 0.128 0.000 0.849 27 E CB -0.171 29.626 29.700 0.162 0.000 0.774 27 E HN 0.766 nan 8.360 nan 0.000 0.506 28 H N -1.187 117.921 119.070 0.063 0.000 2.551 28 H HA 0.270 4.825 4.556 -0.001 0.000 0.271 28 H C 1.952 177.350 175.328 0.116 0.000 0.984 28 H CA -0.080 56.049 56.048 0.135 0.000 1.164 28 H CB 0.528 30.382 29.762 0.154 0.000 1.437 28 H HN 0.118 nan 8.280 nan 0.000 0.550 29 A N 1.115 124.033 122.820 0.162 0.000 1.841 29 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 29 A C 2.470 180.098 177.584 0.072 0.000 1.199 29 A CA 1.719 53.809 52.037 0.089 0.000 0.621 29 A CB -0.912 18.109 19.000 0.035 0.000 0.835 29 A HN 0.182 nan 8.150 nan 0.000 0.445 30 V N 1.269 121.208 119.914 0.041 0.000 2.261 30 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 30 V C -0.173 175.912 176.094 -0.015 0.000 1.047 30 V CA 2.360 64.664 62.300 0.006 0.000 1.015 30 V CB -1.668 30.146 31.823 -0.016 0.000 0.642 30 V HN 0.508 nan 8.190 nan 0.000 0.446 31 P HA -0.190 nan 4.420 nan 0.000 0.225 31 P C 1.743 179.035 177.300 -0.014 0.000 1.148 31 P CA 1.617 64.561 63.100 -0.259 0.000 0.779 31 P CB -0.028 31.275 31.700 -0.661 0.000 0.780 32 M N -0.337 119.404 119.600 0.236 0.000 2.216 32 M HA 0.028 4.507 4.480 -0.001 0.000 0.264 32 M C 2.124 178.505 176.300 0.134 0.000 1.080 32 M CA 1.540 57.019 55.300 0.299 0.000 1.153 32 M CB -0.433 32.300 32.600 0.222 0.000 1.356 32 M HN -0.110 nan 8.290 nan 0.000 0.432 33 A N 1.109 123.975 122.820 0.076 0.000 1.940 33 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 33 A C 2.051 179.653 177.584 0.031 0.000 1.176 33 A CA 1.952 54.012 52.037 0.038 0.000 0.631 33 A CB -0.612 18.400 19.000 0.020 0.000 0.814 33 A HN 0.606 nan 8.150 nan 0.000 0.446 34 K N -0.443 119.971 120.400 0.022 0.000 2.097 34 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 34 K C 2.306 178.922 176.600 0.027 0.000 1.050 34 K CA 0.950 57.242 56.287 0.007 0.000 0.938 34 K CB -0.288 32.196 32.500 -0.026 0.000 0.718 34 K HN 0.438 nan 8.250 nan 0.000 0.442 35 A N 1.478 124.338 122.820 0.068 0.000 1.902 35 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 35 A C 2.114 179.732 177.584 0.056 0.000 1.181 35 A CA 1.244 53.337 52.037 0.093 0.000 0.623 35 A CB -0.588 18.530 19.000 0.197 0.000 0.818 35 A HN 0.140 nan 8.150 nan 0.000 0.443 36 L N -0.681 120.568 121.223 0.044 0.000 2.056 36 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 36 L C 2.523 179.401 176.870 0.013 0.000 1.078 36 L CA 0.993 55.843 54.840 0.017 0.000 0.749 36 L CB -0.554 41.507 42.059 0.003 0.000 0.901 36 L HN 0.233 nan 8.230 nan 0.000 0.433 37 V N 0.219 120.143 119.914 0.016 0.000 2.332 37 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 37 V C 2.719 178.821 176.094 0.014 0.000 1.055 37 V CA 1.819 64.126 62.300 0.012 0.000 1.038 37 V CB -0.920 30.909 31.823 0.010 0.000 0.651 37 V HN 0.496 nan 8.190 nan 0.000 0.450 38 A N 0.280 123.110 122.820 0.017 0.000 2.070 38 A HA -0.029 4.290 4.320 -0.001 0.000 0.220 38 A C 2.203 179.800 177.584 0.022 0.000 1.159 38 A CA 1.634 53.682 52.037 0.018 0.000 0.656 38 A CB -0.727 18.285 19.000 0.021 0.000 0.800 38 A HN 0.570 nan 8.150 nan 0.000 0.453 39 G N -2.412 106.402 108.800 0.023 0.000 3.042 39 G HA2 0.377 4.337 3.960 -0.001 0.000 0.212 39 G HA3 0.377 4.337 3.960 -0.001 0.000 0.212 39 G C 1.059 175.973 174.900 0.023 0.000 1.166 39 G CA 0.529 45.644 45.100 0.025 0.000 0.767 39 G HN 1.579 nan 8.290 nan 0.000 0.546 40 G N -1.337 107.474 108.800 0.018 0.000 2.179 40 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.220 40 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.220 40 G C 0.080 174.987 174.900 0.012 0.000 0.990 40 G CA 0.044 45.155 45.100 0.018 0.000 0.646 40 G HN 0.711 nan 8.290 nan 0.000 0.517 41 V N 1.310 121.227 119.914 0.004 0.000 2.333 41 V HA 0.501 4.620 4.120 -0.001 0.000 0.274 41 V C 1.175 177.268 176.094 -0.002 0.000 1.028 41 V CA -0.275 62.021 62.300 -0.006 0.000 0.851 41 V CB 1.155 32.962 31.823 -0.027 0.000 1.000 41 V HN 0.371 nan 8.190 nan 0.000 0.456 42 R N 2.647 123.147 120.500 0.001 0.000 2.365 42 R HA 0.262 4.601 4.340 -0.001 0.000 0.223 42 R C -0.116 176.198 176.300 0.024 0.000 0.899 42 R CA -0.000 56.106 56.100 0.010 0.000 1.059 42 R CB 0.982 31.287 30.300 0.009 0.000 1.086 42 R HN 0.513 nan 8.270 nan 0.000 0.522 43 V N 3.407 123.329 119.914 0.013 0.000 2.348 43 V HA 0.283 4.402 4.120 -0.001 0.000 0.270 43 V C -0.321 175.825 176.094 0.087 0.000 1.037 43 V CA -0.326 61.999 62.300 0.042 0.000 0.872 43 V CB 1.093 32.872 31.823 -0.073 0.000 1.002 43 V HN 0.139 nan 8.190 nan 0.000 0.464 44 L N 4.502 125.825 121.223 0.167 0.000 2.313 44 L HA 0.619 4.959 4.340 -0.001 0.000 0.283 44 L C 0.104 177.070 176.870 0.160 0.000 1.013 44 L CA -0.409 54.499 54.840 0.114 0.000 0.816 44 L CB 1.951 44.034 42.059 0.041 0.000 1.236 44 L HN 0.557 nan 8.230 nan 0.000 0.419 45 E N 3.161 123.428 120.200 0.112 0.000 2.035 45 E HA 0.318 4.667 4.350 -0.001 0.000 0.271 45 E C -1.319 175.255 176.600 -0.043 0.000 0.953 45 E CA -0.583 55.852 56.400 0.058 0.000 0.777 45 E CB 1.535 31.301 29.700 0.109 0.000 1.104 45 E HN 0.387 nan 8.360 nan 0.000 0.408 46 V N 5.167 125.018 119.914 -0.105 0.000 2.353 46 V HA 0.095 4.214 4.120 -0.001 0.000 0.264 46 V C 0.624 176.655 176.094 -0.104 0.000 1.049 46 V CA -0.489 61.755 62.300 -0.094 0.000 0.896 46 V CB 0.694 32.457 31.823 -0.100 0.000 1.025 46 V HN 0.743 nan 8.190 nan 0.000 0.475 47 T N 3.753 118.258 114.554 -0.081 0.000 2.884 47 T HA 0.409 4.758 4.350 -0.001 0.000 0.298 47 T C 0.068 174.722 174.700 -0.077 0.000 0.998 47 T CA -0.584 61.466 62.100 -0.083 0.000 1.124 47 T CB 0.524 69.348 68.868 -0.074 0.000 0.931 47 T HN 0.384 nan 8.240 nan 0.000 0.531 48 L N 3.909 125.084 121.223 -0.080 0.000 2.382 48 L HA 0.285 4.624 4.340 -0.001 0.000 0.259 48 L C 1.566 178.402 176.870 -0.056 0.000 1.291 48 L CA -0.099 54.700 54.840 -0.069 0.000 1.176 48 L CB -0.549 41.467 42.059 -0.071 0.000 1.373 48 L HN 0.712 nan 8.230 nan 0.000 0.426 49 R N 0.151 120.621 120.500 -0.050 0.000 2.541 49 R HA 0.162 4.502 4.340 -0.001 0.000 0.332 49 R C 0.112 176.391 176.300 -0.035 0.000 0.951 49 R CA 0.074 56.150 56.100 -0.040 0.000 1.136 49 R CB 1.278 31.556 30.300 -0.037 0.000 1.449 49 R HN 0.518 nan 8.270 nan 0.000 0.531 50 T N -2.729 111.801 114.554 -0.040 0.000 2.896 50 T HA 0.153 4.503 4.350 -0.001 0.000 0.297 50 T C 1.009 175.685 174.700 -0.039 0.000 1.108 50 T CA -0.897 61.181 62.100 -0.038 0.000 1.004 50 T CB 2.424 71.267 68.868 -0.041 0.000 1.159 50 T HN 0.149 nan 8.240 nan 0.000 0.499 51 E N -0.207 119.971 120.200 -0.037 0.000 2.118 51 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 51 E C 1.780 178.357 176.600 -0.038 0.000 0.992 51 E CA 1.647 58.026 56.400 -0.035 0.000 0.804 51 E CB -0.646 29.035 29.700 -0.032 0.000 0.741 51 E HN 0.770 nan 8.360 nan 0.000 0.458 52 C N -0.550 118.724 119.300 -0.042 0.000 2.673 52 C HA 0.667 5.126 4.460 -0.001 0.000 0.274 52 C C 2.539 177.501 174.990 -0.046 0.000 1.276 52 C CA -0.402 58.591 59.018 -0.043 0.000 1.701 52 C CB -0.580 27.133 27.740 -0.046 0.000 1.836 52 C HN 0.479 nan 8.230 nan 0.000 0.596 53 A N 2.040 124.831 122.820 -0.049 0.000 1.884 53 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 53 A C 2.361 179.908 177.584 -0.062 0.000 1.197 53 A CA 2.705 54.708 52.037 -0.056 0.000 0.637 53 A CB -1.029 17.934 19.000 -0.061 0.000 0.827 53 A HN 0.528 nan 8.150 nan 0.000 0.450 54 V N 0.578 120.456 119.914 -0.061 0.000 2.343 54 V HA -0.237 3.883 4.120 -0.001 0.000 0.247 54 V C 2.106 178.166 176.094 -0.057 0.000 1.051 54 V CA 2.259 64.520 62.300 -0.064 0.000 1.036 54 V CB -0.835 30.953 31.823 -0.058 0.000 0.654 54 V HN 0.516 nan 8.190 nan 0.000 0.451 55 D N 0.342 120.714 120.400 -0.047 0.000 2.178 55 D HA -0.084 4.556 4.640 -0.001 0.000 0.202 55 D C 2.215 178.492 176.300 -0.038 0.000 0.974 55 D CA 1.481 55.458 54.000 -0.040 0.000 0.841 55 D CB -0.158 40.622 40.800 -0.033 0.000 0.953 55 D HN 0.458 nan 8.370 nan 0.000 0.478 56 A N 0.775 123.570 122.820 -0.041 0.000 1.930 56 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 56 A C 2.345 179.902 177.584 -0.044 0.000 1.175 56 A CA 0.722 52.738 52.037 -0.035 0.000 0.627 56 A CB -0.583 18.396 19.000 -0.035 0.000 0.815 56 A HN 0.167 nan 8.150 nan 0.000 0.443 57 I N -1.182 119.350 120.570 -0.063 0.000 2.252 57 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 57 I C 2.734 178.810 176.117 -0.068 0.000 1.102 57 I CA 1.578 62.829 61.300 -0.081 0.000 1.385 57 I CB -0.289 37.644 38.000 -0.112 0.000 1.064 57 I HN 0.359 nan 8.210 nan 0.000 0.414 58 R N 1.061 121.526 120.500 -0.058 0.000 2.081 58 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 58 R C 2.356 178.634 176.300 -0.037 0.000 1.131 58 R CA 1.523 57.595 56.100 -0.047 0.000 0.960 58 R CB -0.186 30.088 30.300 -0.042 0.000 0.856 58 R HN 0.351 nan 8.270 nan 0.000 0.436 59 A N 1.127 123.928 122.820 -0.032 0.000 1.855 59 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 59 A C 2.148 179.718 177.584 -0.023 0.000 1.191 59 A CA 1.379 53.401 52.037 -0.024 0.000 0.613 59 A CB -0.541 18.449 19.000 -0.017 0.000 0.829 59 A HN 0.338 nan 8.150 nan 0.000 0.442 60 I N -0.017 120.539 120.570 -0.024 0.000 2.264 60 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 60 I C 2.930 179.032 176.117 -0.024 0.000 1.111 60 I CA 0.948 62.236 61.300 -0.021 0.000 1.382 60 I CB -0.368 37.619 38.000 -0.023 0.000 1.060 60 I HN 0.376 nan 8.210 nan 0.000 0.418 61 A N 1.747 124.547 122.820 -0.034 0.000 1.948 61 A HA -0.264 4.056 4.320 -0.001 0.000 0.220 61 A C 2.295 179.865 177.584 -0.024 0.000 1.177 61 A CA 2.415 54.432 52.037 -0.033 0.000 0.636 61 A CB -0.454 18.520 19.000 -0.043 0.000 0.815 61 A HN 0.633 nan 8.150 nan 0.000 0.449 62 K N -2.153 118.234 120.400 -0.022 0.000 2.365 62 K HA 0.176 4.495 4.320 -0.001 0.000 0.195 62 K C 1.182 177.772 176.600 -0.016 0.000 1.079 62 K CA 0.502 56.779 56.287 -0.018 0.000 0.979 62 K CB 0.072 32.561 32.500 -0.018 0.000 0.929 62 K HN 0.198 nan 8.250 nan 0.000 0.523 63 E N 1.373 121.563 120.200 -0.017 0.000 2.216 63 E HA 0.004 4.353 4.350 -0.001 0.000 0.192 63 E C 0.270 176.860 176.600 -0.016 0.000 0.988 63 E CA 0.750 57.140 56.400 -0.017 0.000 0.834 63 E CB 0.558 30.247 29.700 -0.019 0.000 0.772 63 E HN 0.117 nan 8.360 nan 0.000 0.479 64 V N 3.083 122.989 119.914 -0.013 0.000 2.462 64 V HA 0.100 4.220 4.120 -0.001 0.000 0.257 64 V C -1.898 174.193 176.094 -0.006 0.000 0.944 64 V CA -0.827 61.468 62.300 -0.009 0.000 0.903 64 V CB 1.398 33.217 31.823 -0.006 0.000 1.128 64 V HN -0.015 nan 8.190 nan 0.000 0.486 65 P HA -0.097 nan 4.420 nan 0.000 0.228 65 P C 0.874 178.174 177.300 0.001 0.000 1.151 65 P CA 1.009 64.106 63.100 -0.004 0.000 0.770 65 P CB 0.602 32.299 31.700 -0.005 0.000 0.786 66 E N -0.331 119.869 120.200 0.001 0.000 2.435 66 E HA 0.165 4.514 4.350 -0.001 0.000 0.195 66 E C 0.783 177.389 176.600 0.009 0.000 1.029 66 E CA -0.187 56.215 56.400 0.004 0.000 0.865 66 E CB 0.102 29.803 29.700 0.003 0.000 0.833 66 E HN 0.234 nan 8.360 nan 0.000 0.510 67 A N 1.342 124.169 122.820 0.011 0.000 2.306 67 A HA 0.473 4.792 4.320 -0.001 0.000 0.314 67 A C -0.193 177.411 177.584 0.033 0.000 1.164 67 A CA -0.526 51.523 52.037 0.020 0.000 0.822 67 A CB 0.435 19.445 19.000 0.016 0.000 1.130 67 A HN 0.102 nan 8.150 nan 0.000 0.496 68 I N 3.174 123.781 120.570 0.062 0.000 2.282 68 I HA 0.198 4.367 4.170 -0.001 0.000 0.290 68 I C -0.108 176.119 176.117 0.182 0.000 1.090 68 I CA -0.349 61.018 61.300 0.113 0.000 1.231 68 I CB 0.974 39.045 38.000 0.119 0.000 1.434 68 I HN 0.372 nan 8.210 nan 0.000 0.487 69 V N 6.527 126.480 119.914 0.065 0.000 2.509 69 V HA 0.830 4.949 4.120 -0.001 0.000 0.284 69 V C 0.404 176.303 176.094 -0.325 0.000 1.047 69 V CA 0.174 62.446 62.300 -0.046 0.000 0.952 69 V CB 1.321 33.099 31.823 -0.076 0.000 0.988 69 V HN 0.800 nan 8.190 nan 0.000 0.469 70 G N 4.176 112.545 108.800 -0.719 0.000 2.798 70 G HA2 0.817 4.776 3.960 -0.001 0.000 0.286 70 G HA3 0.817 4.776 3.960 -0.001 0.000 0.286 70 G C -1.077 173.349 174.900 -0.790 0.000 1.389 70 G CA -0.341 43.866 45.100 -1.487 0.000 0.894 70 G HN 1.256 nan 8.290 nan 0.000 0.488 71 A N -1.180 121.245 122.820 -0.658 0.000 2.325 71 A HA 0.922 5.242 4.320 -0.001 0.000 0.333 71 A C 0.328 177.769 177.584 -0.237 0.000 1.155 71 A CA 0.049 51.883 52.037 -0.337 0.000 0.814 71 A CB 1.446 20.295 19.000 -0.251 0.000 1.206 71 A HN 1.623 nan 8.150 nan 0.000 0.482 72 G N -0.840 107.868 108.800 -0.154 0.000 2.537 72 G HA2 0.568 4.527 3.960 -0.001 0.000 0.308 72 G HA3 0.568 4.527 3.960 -0.001 0.000 0.308 72 G C -0.045 174.787 174.900 -0.112 0.000 1.237 72 G CA 0.071 45.105 45.100 -0.110 0.000 0.968 72 G HN 1.680 nan 8.290 nan 0.000 0.481 73 T N -1.980 112.501 114.554 -0.122 0.000 4.194 73 T HA -0.226 4.123 4.350 -0.001 0.000 0.339 73 T C 0.280 174.926 174.700 -0.091 0.000 0.757 73 T CA 0.499 62.530 62.100 -0.115 0.000 1.931 73 T CB -2.153 66.656 68.868 -0.099 0.000 1.886 73 T HN 0.826 nan 8.240 nan 0.000 0.878 74 V N 1.704 121.565 119.914 -0.089 0.000 2.408 74 V HA 0.273 4.392 4.120 -0.001 0.000 0.267 74 V C 1.530 177.589 176.094 -0.058 0.000 1.047 74 V CA -0.174 62.082 62.300 -0.074 0.000 0.937 74 V CB 1.002 32.776 31.823 -0.081 0.000 0.999 74 V HN 0.561 nan 8.190 nan 0.000 0.472 75 L N 4.792 125.987 121.223 -0.047 0.000 2.556 75 L HA 0.339 4.679 4.340 -0.001 0.000 0.226 75 L C 0.875 177.730 176.870 -0.026 0.000 1.089 75 L CA 0.249 55.069 54.840 -0.033 0.000 0.864 75 L CB -0.138 41.904 42.059 -0.027 0.000 1.067 75 L HN 0.862 nan 8.230 nan 0.000 0.477 76 N N -2.278 116.405 118.700 -0.028 0.000 3.020 76 N HA 0.225 4.965 4.740 -0.001 0.000 0.248 76 N C -2.701 172.796 175.510 -0.023 0.000 1.480 76 N CA -1.292 51.745 53.050 -0.022 0.000 0.874 76 N CB 1.595 40.072 38.487 -0.017 0.000 1.433 76 N HN -0.407 nan 8.380 nan 0.000 0.530 77 P HA -0.202 nan 4.420 nan 0.000 0.218 77 P C 1.542 178.833 177.300 -0.016 0.000 1.148 77 P CA 1.556 64.649 63.100 -0.011 0.000 0.822 77 P CB 0.227 31.926 31.700 -0.002 0.000 0.784 78 Q N 0.008 119.798 119.800 -0.017 0.000 2.050 78 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 78 Q C 2.110 178.093 176.000 -0.029 0.000 0.980 78 Q CA 1.695 57.486 55.803 -0.019 0.000 0.840 78 Q CB -0.386 28.341 28.738 -0.017 0.000 0.898 78 Q HN 0.308 nan 8.270 nan 0.000 0.424 79 Q N 0.022 119.802 119.800 -0.034 0.000 2.167 79 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 79 Q C 2.157 178.123 176.000 -0.056 0.000 0.970 79 Q CA 0.950 56.725 55.803 -0.046 0.000 0.855 79 Q CB -0.049 28.659 28.738 -0.050 0.000 0.911 79 Q HN 0.321 nan 8.270 nan 0.000 0.438 80 L N 0.789 121.982 121.223 -0.050 0.000 2.017 80 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 80 L C 2.175 179.012 176.870 -0.055 0.000 1.073 80 L CA 2.066 56.871 54.840 -0.059 0.000 0.745 80 L CB -0.780 41.252 42.059 -0.043 0.000 0.894 80 L HN 0.112 nan 8.230 nan 0.000 0.432 81 A N -0.938 121.860 122.820 -0.038 0.000 1.933 81 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 81 A C 2.155 179.714 177.584 -0.041 0.000 1.175 81 A CA 1.757 53.774 52.037 -0.032 0.000 0.628 81 A CB -0.611 18.377 19.000 -0.020 0.000 0.814 81 A HN 0.595 nan 8.150 nan 0.000 0.444 82 E N -0.369 119.804 120.200 -0.045 0.000 2.017 82 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 82 E C 2.131 178.693 176.600 -0.064 0.000 0.997 82 E CA 1.969 58.340 56.400 -0.049 0.000 0.804 82 E CB -0.384 29.288 29.700 -0.048 0.000 0.757 82 E HN 0.610 nan 8.360 nan 0.000 0.448 83 V N -1.054 118.811 119.914 -0.081 0.000 2.626 83 V HA -0.180 3.939 4.120 -0.001 0.000 0.252 83 V C 2.006 178.034 176.094 -0.109 0.000 1.067 83 V CA 2.009 64.246 62.300 -0.106 0.000 1.081 83 V CB -0.837 30.903 31.823 -0.139 0.000 0.686 83 V HN 0.147 nan 8.190 nan 0.000 0.468 84 T N 0.269 114.766 114.554 -0.094 0.000 2.821 84 T HA -0.146 4.204 4.350 -0.001 0.000 0.267 84 T C 1.899 176.560 174.700 -0.066 0.000 1.046 84 T CA 1.807 63.856 62.100 -0.086 0.000 1.139 84 T CB -0.337 68.490 68.868 -0.068 0.000 0.871 84 T HN 0.664 nan 8.240 nan 0.000 0.454 85 E N 1.393 121.560 120.200 -0.055 0.000 2.152 85 E HA -0.007 4.342 4.350 -0.001 0.000 0.192 85 E C 2.159 178.731 176.600 -0.048 0.000 0.983 85 E CA 0.920 57.294 56.400 -0.043 0.000 0.818 85 E CB -0.189 29.490 29.700 -0.035 0.000 0.758 85 E HN 0.456 nan 8.360 nan 0.000 0.467 86 A N -0.141 122.643 122.820 -0.059 0.000 2.209 86 A HA 0.176 4.496 4.320 -0.001 0.000 0.212 86 A C 1.657 179.201 177.584 -0.067 0.000 1.158 86 A CA 1.287 53.288 52.037 -0.061 0.000 0.742 86 A CB -0.304 18.654 19.000 -0.069 0.000 0.790 86 A HN 0.418 nan 8.150 nan 0.000 0.472 87 G N -2.444 106.313 108.800 -0.073 0.000 2.168 87 G HA2 0.170 4.130 3.960 -0.001 0.000 0.197 87 G HA3 0.170 4.130 3.960 -0.001 0.000 0.197 87 G C 0.386 175.225 174.900 -0.102 0.000 0.997 87 G CA 0.100 45.156 45.100 -0.073 0.000 0.658 87 G HN 1.511 nan 8.290 nan 0.000 0.513 88 A N -0.162 122.574 122.820 -0.141 0.000 2.498 88 A HA 0.577 4.897 4.320 -0.001 0.000 0.239 88 A C 1.137 178.608 177.584 -0.187 0.000 1.068 88 A CA 1.271 53.177 52.037 -0.218 0.000 0.766 88 A CB 0.261 19.095 19.000 -0.276 0.000 1.003 88 A HN 0.524 nan 8.150 nan 0.000 0.497 89 Q N -0.192 119.491 119.800 -0.195 0.000 2.384 89 Q HA 0.305 4.644 4.340 -0.001 0.000 0.207 89 Q C -0.781 175.229 176.000 0.017 0.000 0.904 89 Q CA 0.414 56.186 55.803 -0.051 0.000 0.933 89 Q CB 0.336 29.113 28.738 0.064 0.000 1.077 89 Q HN 0.809 nan 8.270 nan 0.000 0.522 90 F N -2.779 117.071 119.950 -0.168 0.000 2.741 90 F HA 0.774 5.300 4.527 -0.001 0.000 0.311 90 F C -1.988 173.700 175.800 -0.188 0.000 1.149 90 F CA -1.684 56.184 58.000 -0.220 0.000 0.930 90 F CB 0.633 39.516 39.000 -0.196 0.000 1.312 90 F HN -0.278 nan 8.300 nan 0.000 0.450 91 A N 2.207 124.994 122.820 -0.055 0.000 2.414 91 A HA 0.892 5.212 4.320 -0.001 0.000 0.306 91 A C -1.525 176.077 177.584 0.031 0.000 1.054 91 A CA -0.843 51.126 52.037 -0.114 0.000 0.724 91 A CB 1.377 20.288 19.000 -0.148 0.000 1.267 91 A HN 0.815 nan 8.150 nan 0.000 0.418 92 I N 1.613 122.188 120.570 0.008 0.000 2.545 92 I HA 0.509 4.678 4.170 -0.001 0.000 0.292 92 I C 0.020 176.109 176.117 -0.048 0.000 1.040 92 I CA -0.513 60.798 61.300 0.018 0.000 1.068 92 I CB 2.546 40.585 38.000 0.064 0.000 1.251 92 I HN 0.748 nan 8.210 nan 0.000 0.424 93 S N 5.015 120.687 115.700 -0.046 0.000 2.542 93 S HA 0.525 4.995 4.470 -0.001 0.000 0.293 93 S C -2.163 172.378 174.600 -0.099 0.000 1.089 93 S CA -1.357 56.800 58.200 -0.071 0.000 0.961 93 S CB 2.243 65.422 63.200 -0.034 0.000 1.062 93 S HN 0.454 nan 8.310 nan 0.000 0.483 94 P HA 0.156 nan 4.420 nan 0.000 0.226 94 P C 0.676 178.005 177.300 0.048 0.000 1.153 94 P CA 0.892 63.827 63.100 -0.275 0.000 0.777 94 P CB -0.116 31.369 31.700 -0.358 0.000 0.794 95 G N -0.580 108.248 108.800 0.047 0.000 2.682 95 G HA2 0.558 4.517 3.960 -0.001 0.000 0.303 95 G HA3 0.558 4.517 3.960 -0.001 0.000 0.303 95 G C -1.900 173.040 174.900 0.066 0.000 1.341 95 G CA -0.612 44.542 45.100 0.091 0.000 0.784 95 G HN 0.135 nan 8.290 nan 0.000 0.497 96 L N -1.779 119.482 121.223 0.065 0.000 2.350 96 L HA 1.004 5.343 4.340 -0.001 0.000 0.260 96 L C -0.051 176.827 176.870 0.013 0.000 1.015 96 L CA -1.081 53.784 54.840 0.040 0.000 0.821 96 L CB 1.506 43.609 42.059 0.073 0.000 1.370 96 L HN 0.987 nan 8.230 nan 0.000 0.416 97 T N -3.626 110.913 114.554 -0.024 0.000 2.889 97 T HA 0.460 4.809 4.350 -0.001 0.000 0.315 97 T C 0.351 174.997 174.700 -0.091 0.000 1.291 97 T CA -0.535 61.547 62.100 -0.030 0.000 1.028 97 T CB 1.700 70.559 68.868 -0.014 0.000 1.235 97 T HN 0.734 nan 8.240 nan 0.000 0.491 98 E N 0.685 120.845 120.200 -0.066 0.000 2.058 98 E HA -0.076 4.273 4.350 -0.001 0.000 0.194 98 E C -0.990 175.553 176.600 -0.094 0.000 0.997 98 E CA 1.364 57.700 56.400 -0.107 0.000 0.801 98 E CB -1.180 28.562 29.700 0.070 0.000 0.746 98 E HN 0.520 nan 8.360 nan 0.000 0.450 99 P HA -0.182 nan 4.420 nan 0.000 0.216 99 P C 1.541 178.822 177.300 -0.032 0.000 1.153 99 P CA 0.926 64.020 63.100 -0.010 0.000 0.858 99 P CB 0.025 31.725 31.700 0.000 0.000 0.789 100 L N -1.266 119.926 121.223 -0.053 0.000 2.056 100 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 100 L C 2.161 178.983 176.870 -0.080 0.000 1.078 100 L CA 1.659 56.469 54.840 -0.050 0.000 0.749 100 L CB -1.223 40.811 42.059 -0.042 0.000 0.901 100 L HN -0.125 nan 8.230 nan 0.000 0.433 101 L N -0.565 120.538 121.223 -0.200 0.000 2.093 101 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 101 L C 2.618 179.343 176.870 -0.243 0.000 1.085 101 L CA 1.523 56.156 54.840 -0.346 0.000 0.755 101 L CB -0.547 40.988 42.059 -0.872 0.000 0.904 101 L HN 0.319 nan 8.230 nan 0.000 0.435 102 K N 0.384 120.688 120.400 -0.160 0.000 2.025 102 K HA -0.160 4.159 4.320 -0.001 0.000 0.207 102 K C 2.182 178.835 176.600 0.089 0.000 1.049 102 K CA 1.250 57.597 56.287 0.099 0.000 0.933 102 K CB -0.079 32.510 32.500 0.149 0.000 0.714 102 K HN 0.224 nan 8.250 nan 0.000 0.438 103 A N 1.293 124.142 122.820 0.048 0.000 1.865 103 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 103 A C 2.375 180.018 177.584 0.099 0.000 1.191 103 A CA 2.152 54.224 52.037 0.058 0.000 0.623 103 A CB -1.046 17.970 19.000 0.027 0.000 0.826 103 A HN 0.511 nan 8.150 nan 0.000 0.444 104 A N -0.299 122.587 122.820 0.110 0.000 1.865 104 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 104 A C 2.453 180.300 177.584 0.438 0.000 1.191 104 A CA 2.898 55.061 52.037 0.210 0.000 0.623 104 A CB -1.632 17.484 19.000 0.193 0.000 0.826 104 A HN 0.912 nan 8.150 nan 0.000 0.444 105 T N -2.130 112.621 114.554 0.328 0.000 2.977 105 T HA -0.081 4.268 4.350 -0.001 0.000 0.271 105 T C 1.336 176.113 174.700 0.128 0.000 1.105 105 T CA 1.616 63.825 62.100 0.181 0.000 1.116 105 T CB -0.302 68.599 68.868 0.055 0.000 0.878 105 T HN 0.661 nan 8.240 nan 0.000 0.509 106 E N 0.817 121.112 120.200 0.159 0.000 2.400 106 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 106 E C 1.519 178.210 176.600 0.153 0.000 1.012 106 E CA -0.042 56.426 56.400 0.113 0.000 0.875 106 E CB 0.072 29.822 29.700 0.084 0.000 0.859 106 E HN 0.653 nan 8.360 nan 0.000 0.498 107 G N 0.710 109.640 108.800 0.217 0.000 2.570 107 G HA2 0.053 4.012 3.960 -0.001 0.000 0.276 107 G HA3 0.053 4.012 3.960 -0.001 0.000 0.276 107 G C 0.838 175.896 174.900 0.262 0.000 1.346 107 G CA 0.303 45.513 45.100 0.183 0.000 1.034 107 G HN 0.167 nan 8.290 nan 0.000 0.512 108 T N -2.523 112.110 114.554 0.131 0.000 3.054 108 T HA 0.320 4.669 4.350 -0.001 0.000 0.255 108 T C 0.827 175.499 174.700 -0.046 0.000 1.035 108 T CA 0.135 62.310 62.100 0.125 0.000 0.941 108 T CB -0.551 68.355 68.868 0.062 0.000 1.026 108 T HN 0.618 nan 8.240 nan 0.000 0.533 109 I N -1.206 119.193 120.570 -0.285 0.000 2.740 109 I HA 0.698 4.868 4.170 -0.001 0.000 0.303 109 I C -3.049 172.341 176.117 -1.211 0.000 1.044 109 I CA -3.371 57.619 61.300 -0.517 0.000 1.064 109 I CB 2.248 40.073 38.000 -0.292 0.000 1.249 109 I HN -0.313 nan 8.210 nan 0.000 0.433 110 P HA 0.183 nan 4.420 nan 0.000 0.276 110 P C -1.076 175.684 177.300 -0.899 0.000 1.230 110 P CA -0.191 61.823 63.100 -1.809 0.000 0.776 110 P CB 1.716 32.937 31.700 -0.800 0.000 0.888 111 L N 4.378 125.143 121.223 -0.763 0.000 2.322 111 L HA 0.504 4.843 4.340 -0.001 0.000 0.281 111 L C -0.815 175.982 176.870 -0.122 0.000 1.014 111 L CA -0.537 54.158 54.840 -0.242 0.000 0.815 111 L CB 1.054 43.061 42.059 -0.086 0.000 1.247 111 L HN 0.145 nan 8.230 nan 0.000 0.421 112 I N 7.959 128.485 120.570 -0.074 0.000 2.412 112 I HA 0.401 4.570 4.170 -0.001 0.000 0.279 112 I C -2.167 173.951 176.117 0.001 0.000 1.063 112 I CA -1.555 59.702 61.300 -0.071 0.000 1.193 112 I CB 1.100 39.060 38.000 -0.067 0.000 1.370 112 I HN 0.504 nan 8.210 nan 0.000 0.479 113 P HA 0.257 nan 4.420 nan 0.000 0.282 113 P C 0.058 177.503 177.300 0.243 0.000 1.249 113 P CA -0.240 62.932 63.100 0.120 0.000 0.806 113 P CB 1.467 33.251 31.700 0.139 0.000 0.984 114 G N 2.063 110.979 108.800 0.195 0.000 2.425 114 G HA2 0.590 4.549 3.960 -0.001 0.000 0.302 114 G HA3 0.590 4.549 3.960 -0.001 0.000 0.302 114 G C -0.419 174.635 174.900 0.255 0.000 1.159 114 G CA -0.554 44.703 45.100 0.261 0.000 0.865 114 G HN 0.582 nan 8.290 nan 0.000 0.515 115 I N -2.151 118.581 120.570 0.270 0.000 2.994 115 I HA 0.709 4.879 4.170 -0.001 0.000 0.306 115 I C 0.197 176.392 176.117 0.130 0.000 1.195 115 I CA -0.841 60.563 61.300 0.173 0.000 1.001 115 I CB 2.089 40.146 38.000 0.095 0.000 1.244 115 I HN 0.228 nan 8.210 nan 0.000 0.437 116 S N -0.001 115.738 115.700 0.066 0.000 2.628 116 S HA 0.244 4.713 4.470 -0.001 0.000 0.246 116 S C 0.520 175.180 174.600 0.100 0.000 1.062 116 S CA 0.554 58.757 58.200 0.006 0.000 1.028 116 S CB 0.300 63.453 63.200 -0.078 0.000 0.985 116 S HN 0.980 nan 8.310 nan 0.000 0.551 117 T N -1.517 113.086 114.554 0.081 0.000 2.907 117 T HA 0.586 4.935 4.350 -0.001 0.000 0.290 117 T C 1.087 175.816 174.700 0.049 0.000 1.066 117 T CA -0.606 61.538 62.100 0.073 0.000 1.012 117 T CB 1.285 70.181 68.868 0.048 0.000 1.184 117 T HN -0.216 nan 8.240 nan 0.000 0.522 118 V N 1.450 121.403 119.914 0.066 0.000 2.407 118 V HA -0.134 3.985 4.120 -0.001 0.000 0.248 118 V C 2.909 179.008 176.094 0.008 0.000 1.055 118 V CA 2.310 64.647 62.300 0.061 0.000 1.049 118 V CB -1.173 30.757 31.823 0.177 0.000 0.662 118 V HN 0.997 nan 8.190 nan 0.000 0.455 119 S N -0.077 115.642 115.700 0.032 0.000 2.356 119 S HA -0.230 4.239 4.470 -0.001 0.000 0.223 119 S C 1.904 176.504 174.600 0.000 0.000 1.032 119 S CA 1.722 59.938 58.200 0.027 0.000 1.005 119 S CB -0.305 62.918 63.200 0.038 0.000 0.867 119 S HN 0.733 nan 8.310 nan 0.000 0.449 120 E N 0.709 120.904 120.200 -0.008 0.000 2.110 120 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 120 E C 2.075 178.618 176.600 -0.096 0.000 0.988 120 E CA 0.802 57.194 56.400 -0.013 0.000 0.804 120 E CB -0.261 29.446 29.700 0.011 0.000 0.745 120 E HN 0.275 nan 8.360 nan 0.000 0.458 121 L N 0.604 121.699 121.223 -0.213 0.000 2.056 121 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 121 L C 2.170 178.810 176.870 -0.383 0.000 1.078 121 L CA 1.656 56.182 54.840 -0.523 0.000 0.749 121 L CB -0.218 41.493 42.059 -0.579 0.000 0.901 121 L HN 0.098 nan 8.230 nan 0.000 0.433 122 M N -1.492 117.984 119.600 -0.208 0.000 2.175 122 M HA -0.164 4.315 4.480 -0.001 0.000 0.264 122 M C 2.031 178.350 176.300 0.031 0.000 1.063 122 M CA 1.374 56.631 55.300 -0.072 0.000 1.119 122 M CB -0.378 32.231 32.600 0.016 0.000 1.377 122 M HN 0.376 nan 8.290 nan 0.000 0.415 123 L N 0.391 121.645 121.223 0.051 0.000 2.046 123 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 123 L C 2.257 179.274 176.870 0.245 0.000 1.077 123 L CA 2.121 57.048 54.840 0.146 0.000 0.747 123 L CB -1.326 40.804 42.059 0.118 0.000 0.896 123 L HN 0.234 nan 8.230 nan 0.000 0.432 124 G N -0.674 108.246 108.800 0.200 0.000 2.422 124 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 124 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 124 G C 1.528 176.678 174.900 0.416 0.000 1.146 124 G CA 1.003 46.334 45.100 0.385 0.000 0.769 124 G HN 0.433 nan 8.290 nan 0.000 0.547 125 M N 0.539 120.311 119.600 0.288 0.000 2.296 125 M HA -0.002 4.477 4.480 -0.001 0.000 0.265 125 M C 1.723 178.116 176.300 0.156 0.000 1.064 125 M CA 0.878 56.307 55.300 0.216 0.000 1.109 125 M CB -0.174 32.486 32.600 0.100 0.000 1.396 125 M HN 0.036 nan 8.290 nan 0.000 0.430 126 D N -0.181 120.317 120.400 0.163 0.000 2.263 126 D HA -0.135 4.505 4.640 -0.001 0.000 0.208 126 D C 1.017 177.289 176.300 -0.046 0.000 0.971 126 D CA 1.357 55.388 54.000 0.051 0.000 0.867 126 D CB -0.110 40.709 40.800 0.032 0.000 0.929 126 D HN 0.403 nan 8.370 nan 0.000 0.492 127 Y N -0.740 119.579 120.300 0.031 0.000 2.468 127 Y HA 0.325 4.874 4.550 -0.001 0.000 0.268 127 Y C 1.826 177.695 175.900 -0.051 0.000 1.177 127 Y CA 0.198 58.295 58.100 -0.004 0.000 1.265 127 Y CB 0.595 39.065 38.460 0.016 0.000 1.103 127 Y HN 0.002 nan 8.280 nan 0.000 0.522 128 G N 0.040 108.886 108.800 0.076 0.000 2.176 128 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.253 128 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.253 128 G C 0.104 174.987 174.900 -0.028 0.000 0.979 128 G CA -0.089 45.008 45.100 -0.006 0.000 0.641 128 G HN 0.219 nan 8.290 nan 0.000 0.530 129 L N -0.443 120.788 121.223 0.014 0.000 2.439 129 L HA 0.459 4.798 4.340 -0.001 0.000 0.269 129 L C 1.417 178.206 176.870 -0.134 0.000 1.179 129 L CA 0.210 54.969 54.840 -0.134 0.000 0.828 129 L CB 0.953 42.841 42.059 -0.285 0.000 1.106 129 L HN 0.120 nan 8.230 nan 0.000 0.467 130 K N 0.589 120.831 120.400 -0.263 0.000 2.502 130 K HA 0.165 4.484 4.320 -0.001 0.000 0.211 130 K C -0.373 176.067 176.600 -0.266 0.000 1.259 130 K CA -0.100 56.118 56.287 -0.114 0.000 0.983 130 K CB 0.924 33.399 32.500 -0.042 0.000 1.054 130 K HN 0.455 nan 8.250 nan 0.000 0.572 131 E N 0.576 120.470 120.200 -0.510 0.000 2.151 131 E HA 0.428 4.778 4.350 -0.001 0.000 0.275 131 E C -1.169 175.013 176.600 -0.696 0.000 0.936 131 E CA -0.285 55.866 56.400 -0.415 0.000 0.777 131 E CB 0.844 30.411 29.700 -0.220 0.000 1.108 131 E HN -0.092 nan 8.360 nan 0.000 0.401 132 F N 0.256 120.085 119.950 -0.203 0.000 2.650 132 F HA 0.410 4.937 4.527 -0.001 0.000 0.320 132 F C 0.096 175.974 175.800 0.130 0.000 1.091 132 F CA -1.015 56.957 58.000 -0.045 0.000 0.962 132 F CB 1.577 40.547 39.000 -0.049 0.000 1.363 132 F HN 0.193 nan 8.300 nan 0.000 0.482 133 Q N 0.912 120.964 119.800 0.420 0.000 2.245 133 Q HA 0.400 4.739 4.340 -0.001 0.000 0.256 133 Q C -1.757 174.569 176.000 0.543 0.000 0.942 133 Q CA -0.738 55.294 55.803 0.381 0.000 0.896 133 Q CB 1.585 30.455 28.738 0.221 0.000 1.272 133 Q HN 0.596 nan 8.270 nan 0.000 0.442 134 F N 5.259 125.409 119.950 0.334 0.000 2.308 134 F HA 0.459 4.985 4.527 -0.001 0.000 0.370 134 F C -1.888 174.054 175.800 0.237 0.000 1.100 134 F CA -0.970 57.175 58.000 0.242 0.000 1.108 134 F CB 0.306 39.366 39.000 0.100 0.000 1.293 134 F HN 0.468 nan 8.300 nan 0.000 0.478 135 F N 8.149 127.945 119.950 -0.256 0.000 2.569 135 F HA 0.651 5.177 4.527 -0.001 0.000 0.312 135 F C -2.952 172.672 175.800 -0.293 0.000 1.109 135 F CA -2.719 55.134 58.000 -0.245 0.000 0.919 135 F CB 2.159 41.115 39.000 -0.073 0.000 1.211 135 F HN 0.213 nan 8.300 nan 0.000 0.446 136 P HA 0.321 nan 4.420 nan 0.000 0.288 136 P C 0.068 177.003 177.300 -0.609 0.000 1.363 136 P CA 0.044 62.401 63.100 -1.239 0.000 0.837 136 P CB 1.207 32.189 31.700 -1.196 0.000 0.981 137 A N 4.779 127.367 122.820 -0.386 0.000 1.883 137 A HA -0.327 3.992 4.320 -0.001 0.000 0.226 137 A C 2.106 179.701 177.584 0.019 0.000 1.512 137 A CA 1.965 53.914 52.037 -0.148 0.000 0.738 137 A CB -1.267 17.728 19.000 -0.008 0.000 0.848 137 A HN 0.442 nan 8.150 nan 0.000 0.477 138 E N -0.748 119.478 120.200 0.043 0.000 2.038 138 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 138 E C 2.446 179.041 176.600 -0.007 0.000 1.000 138 E CA 1.428 57.877 56.400 0.082 0.000 0.803 138 E CB -0.872 28.867 29.700 0.066 0.000 0.750 138 E HN 0.655 nan 8.360 nan 0.000 0.448 139 A N 1.956 124.712 122.820 -0.107 0.000 1.986 139 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 139 A C 1.783 179.294 177.584 -0.121 0.000 1.171 139 A CA 1.553 53.514 52.037 -0.127 0.000 0.640 139 A CB -0.479 18.401 19.000 -0.201 0.000 0.811 139 A HN 0.147 nan 8.150 nan 0.000 0.451 140 N N -0.877 117.717 118.700 -0.176 0.000 2.515 140 N HA 0.112 4.851 4.740 -0.001 0.000 0.185 140 N C 1.044 176.585 175.510 0.052 0.000 1.109 140 N CA 1.158 54.130 53.050 -0.130 0.000 0.903 140 N CB 0.243 38.501 38.487 -0.382 0.000 0.969 140 N HN 0.717 nan 8.380 nan 0.000 0.450 141 G N -0.738 108.108 108.800 0.076 0.000 2.145 141 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.145 141 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.145 141 G C 0.628 175.620 174.900 0.154 0.000 1.017 141 G CA 0.265 45.427 45.100 0.103 0.000 0.682 141 G HN 0.619 nan 8.290 nan 0.000 0.504 142 G N -0.917 108.031 108.800 0.248 0.000 2.574 142 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.295 142 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.295 142 G C 1.388 176.372 174.900 0.140 0.000 1.300 142 G CA 1.427 46.709 45.100 0.302 0.000 0.944 142 G HN 1.296 nan 8.290 nan 0.000 0.551 143 V N 0.826 120.604 119.914 -0.227 0.000 2.324 143 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 143 V C 2.893 178.874 176.094 -0.189 0.000 1.060 143 V CA 3.243 65.328 62.300 -0.358 0.000 1.042 143 V CB -0.755 30.778 31.823 -0.483 0.000 0.650 143 V HN 0.714 nan 8.190 nan 0.000 0.450 144 K N 0.356 120.688 120.400 -0.114 0.000 2.057 144 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 144 K C 2.359 178.919 176.600 -0.067 0.000 1.049 144 K CA 1.468 57.707 56.287 -0.080 0.000 0.931 144 K CB -0.472 32.000 32.500 -0.048 0.000 0.714 144 K HN 0.476 nan 8.250 nan 0.000 0.440 145 A N 1.694 124.504 122.820 -0.017 0.000 1.877 145 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 145 A C 2.156 179.667 177.584 -0.122 0.000 1.186 145 A CA 1.255 53.306 52.037 0.024 0.000 0.620 145 A CB -0.599 18.512 19.000 0.185 0.000 0.822 145 A HN 0.237 nan 8.150 nan 0.000 0.443 146 L N -0.065 120.950 121.223 -0.347 0.000 2.046 146 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 146 L C 2.444 179.032 176.870 -0.469 0.000 1.077 146 L CA 2.316 56.658 54.840 -0.830 0.000 0.747 146 L CB -0.781 40.678 42.059 -1.000 0.000 0.896 146 L HN 0.518 nan 8.230 nan 0.000 0.432 147 Q N -0.847 118.791 119.800 -0.271 0.000 2.124 147 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 147 Q C 2.250 178.185 176.000 -0.107 0.000 0.977 147 Q CA 1.597 57.303 55.803 -0.161 0.000 0.850 147 Q CB -0.332 28.337 28.738 -0.116 0.000 0.901 147 Q HN 0.706 nan 8.270 nan 0.000 0.429 148 A N 0.896 123.660 122.820 -0.093 0.000 1.877 148 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 148 A C 2.018 179.595 177.584 -0.012 0.000 1.186 148 A CA 1.155 53.167 52.037 -0.042 0.000 0.620 148 A CB -0.590 18.396 19.000 -0.022 0.000 0.822 148 A HN 0.293 nan 8.150 nan 0.000 0.443 149 I N -0.399 120.150 120.570 -0.035 0.000 2.252 149 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 149 I C 2.951 179.176 176.117 0.179 0.000 1.102 149 I CA 1.039 62.370 61.300 0.050 0.000 1.385 149 I CB -0.306 37.666 38.000 -0.046 0.000 1.064 149 I HN 0.361 nan 8.210 nan 0.000 0.414 150 A N 0.926 123.759 122.820 0.022 0.000 1.930 150 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 150 A C 2.419 180.150 177.584 0.245 0.000 1.175 150 A CA 1.527 53.699 52.037 0.225 0.000 0.627 150 A CB -1.423 17.605 19.000 0.048 0.000 0.815 150 A HN 0.451 nan 8.150 nan 0.000 0.443 151 G N 0.894 109.737 108.800 0.072 0.000 2.843 151 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.232 151 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.232 151 G C -0.268 174.574 174.900 -0.096 0.000 1.186 151 G CA 1.600 46.694 45.100 -0.008 0.000 0.766 151 G HN 0.538 nan 8.290 nan 0.000 0.647 152 P HA 0.121 nan 4.420 nan 0.000 0.239 152 P C -0.368 176.408 177.300 -0.873 0.000 1.184 152 P CA 0.569 63.265 63.100 -0.674 0.000 0.760 152 P CB -0.089 31.025 31.700 -0.977 0.000 0.884 153 F N -0.951 119.039 119.950 0.067 0.000 2.564 153 F HA 0.249 4.776 4.527 0.000 0.000 0.368 153 F C 1.525 177.377 175.800 0.087 0.000 1.127 153 F CA -0.688 57.359 58.000 0.079 0.000 1.170 153 F CB 0.296 39.357 39.000 0.101 0.000 1.397 153 F HN -0.230 nan 8.300 nan 0.000 0.493 154 S N 0.779 116.574 115.700 0.158 0.000 2.382 154 S HA -0.209 4.260 4.470 -0.001 0.000 0.228 154 S C 1.387 176.065 174.600 0.129 0.000 1.027 154 S CA 1.135 59.407 58.200 0.121 0.000 0.991 154 S CB -0.251 62.989 63.200 0.066 0.000 0.823 154 S HN 0.712 nan 8.310 nan 0.000 0.469 155 Q N 0.626 120.508 119.800 0.136 0.000 2.472 155 Q HA 0.231 4.570 4.340 -0.001 0.000 0.208 155 Q C -0.176 175.881 176.000 0.095 0.000 0.958 155 Q CA 0.148 56.012 55.803 0.102 0.000 0.932 155 Q CB 0.055 28.847 28.738 0.089 0.000 1.007 155 Q HN 0.407 nan 8.270 nan 0.000 0.508 156 V N 1.958 121.951 119.914 0.131 0.000 2.546 156 V HA 0.214 4.333 4.120 -0.001 0.000 0.284 156 V C 0.228 176.303 176.094 -0.032 0.000 1.050 156 V CA -0.340 61.981 62.300 0.035 0.000 0.981 156 V CB 1.205 33.033 31.823 0.008 0.000 0.990 156 V HN 0.163 nan 8.190 nan 0.000 0.474 157 R N 3.008 123.406 120.500 -0.170 0.000 2.670 157 R HA 0.648 4.987 4.340 -0.001 0.000 0.289 157 R C -1.319 174.827 176.300 -0.257 0.000 0.965 157 R CA -0.492 55.557 56.100 -0.084 0.000 0.899 157 R CB 1.993 32.290 30.300 -0.004 0.000 1.173 157 R HN 0.528 nan 8.270 nan 0.000 0.456 158 F N -0.456 119.579 119.950 0.142 0.000 2.618 158 F HA 0.492 5.018 4.527 -0.002 0.000 0.332 158 F C 0.222 176.102 175.800 0.134 0.000 1.061 158 F CA -0.963 57.139 58.000 0.170 0.000 0.974 158 F CB 1.543 40.643 39.000 0.166 0.000 1.310 158 F HN 0.326 nan 8.300 nan 0.000 0.491 159 C N 3.736 123.260 119.300 0.373 0.000 2.814 159 C HA 0.554 5.013 4.460 -0.001 0.000 0.269 159 C C -2.827 172.314 174.990 0.252 0.000 1.090 159 C CA -2.292 56.862 59.018 0.228 0.000 1.492 159 C CB -0.618 27.197 27.740 0.125 0.000 1.825 159 C HN 0.424 nan 8.230 nan 0.000 0.442 160 P HA 0.245 nan 4.420 nan 0.000 0.268 160 P C -0.960 176.369 177.300 0.047 0.000 1.205 160 P CA 0.452 63.643 63.100 0.152 0.000 0.771 160 P CB 0.404 32.040 31.700 -0.108 0.000 0.858 161 K N 1.881 122.339 120.400 0.098 0.000 2.557 161 K HA 0.589 4.908 4.320 -0.001 0.000 0.257 161 K C -1.456 175.268 176.600 0.207 0.000 0.933 161 K CA -0.625 55.739 56.287 0.128 0.000 0.820 161 K CB 1.660 34.255 32.500 0.158 0.000 1.330 161 K HN 0.686 nan 8.250 nan 0.000 0.432 162 G N 1.501 110.391 108.800 0.150 0.000 3.071 162 G HA2 0.317 4.277 3.960 -0.001 0.000 0.620 162 G HA3 0.317 4.277 3.960 -0.001 0.000 0.620 162 G C 0.433 175.354 174.900 0.034 0.000 1.204 162 G CA 0.022 45.185 45.100 0.105 0.000 1.200 162 G HN 1.279 nan 8.290 nan 0.000 0.530 163 G N 0.187 109.028 108.800 0.068 0.000 2.143 163 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.248 163 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.248 163 G C 0.526 175.483 174.900 0.095 0.000 0.991 163 G CA 0.575 45.715 45.100 0.067 0.000 0.689 163 G HN 1.470 nan 8.290 nan 0.000 0.522 164 I N 1.600 122.236 120.570 0.110 0.000 2.396 164 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 164 I C 0.878 177.101 176.117 0.178 0.000 0.999 164 I CA 0.176 61.564 61.300 0.147 0.000 1.310 164 I CB 1.580 39.638 38.000 0.096 0.000 1.404 164 I HN 0.383 nan 8.210 nan 0.000 0.496 165 S N 5.135 120.851 115.700 0.026 0.000 2.794 165 S HA 0.541 5.010 4.470 -0.001 0.000 0.299 165 S C -2.437 171.743 174.600 -0.700 0.000 1.179 165 S CA -1.262 56.686 58.200 -0.421 0.000 0.838 165 S CB 1.814 64.839 63.200 -0.291 0.000 1.206 165 S HN 0.247 nan 8.310 nan 0.000 0.523 166 P HA 0.078 nan 4.420 nan 0.000 0.220 166 P C 1.358 178.617 177.300 -0.068 0.000 1.148 166 P CA 1.796 64.452 63.100 -0.740 0.000 0.803 166 P CB -0.204 31.050 31.700 -0.743 0.000 0.782 167 A N 0.214 122.959 122.820 -0.126 0.000 2.067 167 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 167 A C 1.706 179.338 177.584 0.079 0.000 1.158 167 A CA 1.911 53.942 52.037 -0.010 0.000 0.661 167 A CB -0.998 17.975 19.000 -0.046 0.000 0.801 167 A HN 0.345 nan 8.150 nan 0.000 0.452 168 N N -2.468 116.323 118.700 0.151 0.000 2.168 168 N HA -0.030 4.709 4.740 -0.001 0.000 0.216 168 N C 1.191 176.918 175.510 0.362 0.000 1.259 168 N CA 0.450 53.628 53.050 0.213 0.000 0.902 168 N CB -0.849 37.769 38.487 0.217 0.000 1.079 168 N HN 0.606 nan 8.380 nan 0.000 0.507 169 Y N 0.366 120.775 120.300 0.181 0.000 2.384 169 Y HA 0.040 4.590 4.550 -0.001 0.000 0.289 169 Y C 2.181 178.224 175.900 0.238 0.000 1.152 169 Y CA 0.617 58.881 58.100 0.273 0.000 1.258 169 Y CB -0.073 38.570 38.460 0.304 0.000 0.979 169 Y HN -0.007 nan 8.280 nan 0.000 0.549 170 R N 0.949 121.349 120.500 -0.168 0.000 2.189 170 R HA -0.121 4.218 4.340 -0.001 0.000 0.218 170 R C 1.164 177.437 176.300 -0.045 0.000 1.074 170 R CA 1.377 57.340 56.100 -0.229 0.000 0.991 170 R CB -0.170 29.989 30.300 -0.235 0.000 0.883 170 R HN 0.450 nan 8.270 nan 0.000 0.457 171 D N -0.310 120.100 120.400 0.017 0.000 2.117 171 D HA -0.184 4.455 4.640 -0.001 0.000 0.198 171 D C 1.515 177.773 176.300 -0.071 0.000 0.982 171 D CA 1.375 55.345 54.000 -0.049 0.000 0.828 171 D CB -0.275 40.464 40.800 -0.100 0.000 0.967 171 D HN 0.313 nan 8.370 nan 0.000 0.464 172 Y N 0.914 121.239 120.300 0.042 0.000 2.206 172 Y HA 0.014 4.563 4.550 -0.001 0.000 0.292 172 Y C 2.541 178.465 175.900 0.040 0.000 1.123 172 Y CA 0.430 58.563 58.100 0.055 0.000 1.142 172 Y CB -0.393 38.138 38.460 0.118 0.000 1.006 172 Y HN -0.127 nan 8.280 nan 0.000 0.518 173 L N -0.646 120.693 121.223 0.194 0.000 2.187 173 L HA -0.255 4.085 4.340 -0.001 0.000 0.213 173 L C 2.503 179.403 176.870 0.050 0.000 1.100 173 L CA 1.016 55.915 54.840 0.099 0.000 0.765 173 L CB -0.693 41.376 42.059 0.016 0.000 0.904 173 L HN 0.235 nan 8.230 nan 0.000 0.437 174 A N -0.291 122.541 122.820 0.021 0.000 2.121 174 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 174 A C 1.194 178.782 177.584 0.007 0.000 1.154 174 A CA 0.394 52.430 52.037 -0.001 0.000 0.679 174 A CB -0.451 18.534 19.000 -0.025 0.000 0.795 174 A HN 0.265 nan 8.150 nan 0.000 0.458 175 L N 0.217 121.453 121.223 0.021 0.000 2.397 175 L HA 0.081 4.420 4.340 -0.001 0.000 0.271 175 L C 1.712 178.611 176.870 0.049 0.000 1.148 175 L CA -0.278 54.574 54.840 0.021 0.000 0.825 175 L CB 0.872 42.941 42.059 0.016 0.000 1.117 175 L HN 0.491 nan 8.230 nan 0.000 0.456 176 K N 0.282 120.709 120.400 0.045 0.000 2.148 176 K HA -0.123 4.196 4.320 -0.001 0.000 0.204 176 K C 1.637 178.295 176.600 0.097 0.000 1.050 176 K CA 1.570 57.892 56.287 0.059 0.000 0.942 176 K CB -0.167 32.362 32.500 0.048 0.000 0.724 176 K HN 0.654 nan 8.250 nan 0.000 0.446 177 S N 0.565 116.342 115.700 0.130 0.000 2.522 177 S HA 0.057 4.526 4.470 -0.001 0.000 0.227 177 S C 0.744 175.510 174.600 0.278 0.000 0.986 177 S CA -0.275 58.064 58.200 0.231 0.000 0.929 177 S CB -0.103 63.284 63.200 0.311 0.000 0.769 177 S HN 0.073 nan 8.310 nan 0.000 0.529 178 V N 2.611 122.645 119.914 0.200 0.000 2.383 178 V HA 0.329 4.448 4.120 -0.001 0.000 0.275 178 V C 0.891 177.072 176.094 0.146 0.000 1.036 178 V CA -0.381 62.044 62.300 0.207 0.000 0.889 178 V CB 1.213 33.158 31.823 0.203 0.000 0.985 178 V HN 0.415 nan 8.190 nan 0.000 0.459 179 L N 4.119 125.422 121.223 0.133 0.000 2.298 179 L HA 0.216 4.556 4.340 -0.001 0.000 0.209 179 L C 0.804 177.719 176.870 0.074 0.000 1.084 179 L CA 0.630 55.519 54.840 0.082 0.000 0.816 179 L CB 0.446 42.536 42.059 0.050 0.000 0.967 179 L HN 0.893 nan 8.230 nan 0.000 0.460 180 C N -1.866 117.491 119.300 0.095 0.000 3.249 180 C HA 0.638 5.097 4.460 -0.001 0.000 0.350 180 C C -0.976 174.083 174.990 0.116 0.000 1.431 180 C CA -1.572 57.501 59.018 0.091 0.000 1.209 180 C CB 0.840 28.605 27.740 0.041 0.000 1.546 180 C HN 0.180 nan 8.230 nan 0.000 0.450 181 I N -0.633 120.007 120.570 0.117 0.000 3.042 181 I HA 0.900 5.070 4.170 -0.001 0.000 0.310 181 I C 0.043 176.190 176.117 0.049 0.000 1.117 181 I CA -0.847 60.516 61.300 0.106 0.000 1.003 181 I CB 1.503 39.607 38.000 0.173 0.000 1.228 181 I HN 1.256 nan 8.210 nan 0.000 0.443 182 G N 1.306 110.126 108.800 0.033 0.000 2.329 182 G HA2 0.621 4.580 3.960 -0.001 0.000 0.309 182 G HA3 0.621 4.580 3.960 -0.001 0.000 0.309 182 G C -0.368 174.508 174.900 -0.040 0.000 1.110 182 G CA -0.522 44.572 45.100 -0.011 0.000 0.923 182 G HN 1.070 nan 8.290 nan 0.000 0.430 183 G N 0.574 109.249 108.800 -0.207 0.000 2.470 183 G HA2 0.454 4.413 3.960 -0.001 0.000 0.320 183 G HA3 0.454 4.413 3.960 -0.001 0.000 0.320 183 G C 0.603 175.271 174.900 -0.386 0.000 1.245 183 G CA -0.110 44.731 45.100 -0.432 0.000 0.935 183 G HN 0.879 nan 8.290 nan 0.000 0.476 184 S N 0.122 115.738 115.700 -0.140 0.000 2.568 184 S HA 0.031 4.501 4.470 -0.001 0.000 0.232 184 S C 1.038 175.630 174.600 -0.013 0.000 0.975 184 S CA -0.268 57.886 58.200 -0.078 0.000 0.949 184 S CB -0.309 62.904 63.200 0.022 0.000 0.829 184 S HN 0.907 nan 8.310 nan 0.000 0.479 185 W N 0.964 122.232 121.300 -0.053 0.000 3.290 185 W HA 0.491 5.151 4.660 -0.002 0.000 0.287 185 W C 0.745 177.231 176.519 -0.055 0.000 1.288 185 W CA -0.490 56.822 57.345 -0.056 0.000 1.725 185 W CB -0.385 29.029 29.460 -0.075 0.000 1.103 185 W HN 0.113 nan 8.180 nan 0.000 0.670 186 L N 1.202 122.140 121.223 -0.476 0.000 2.376 186 L HA 0.050 4.389 4.340 -0.001 0.000 0.219 186 L C 0.304 177.106 176.870 -0.114 0.000 1.133 186 L CA 0.470 55.129 54.840 -0.301 0.000 0.816 186 L CB -0.382 41.446 42.059 -0.386 0.000 0.933 186 L HN -0.129 nan 8.230 nan 0.000 0.449 187 V N 0.576 120.435 119.914 -0.091 0.000 2.320 187 V HA 0.247 4.366 4.120 -0.001 0.000 0.257 187 V C -2.295 173.781 176.094 -0.030 0.000 0.996 187 V CA -1.258 61.007 62.300 -0.058 0.000 0.928 187 V CB 0.545 32.332 31.823 -0.060 0.000 1.169 187 V HN 0.017 nan 8.190 nan 0.000 0.475 188 P HA 0.081 nan 4.420 nan 0.000 0.257 188 P C 1.230 178.519 177.300 -0.018 0.000 1.189 188 P CA 0.467 63.569 63.100 0.002 0.000 0.780 188 P CB 1.055 32.760 31.700 0.009 0.000 0.772 189 A N 5.285 128.102 122.820 -0.006 0.000 1.929 189 A HA -0.311 4.008 4.320 -0.001 0.000 0.221 189 A C 1.930 179.507 177.584 -0.011 0.000 1.211 189 A CA 2.398 54.431 52.037 -0.006 0.000 0.657 189 A CB -1.081 17.919 19.000 0.001 0.000 0.827 189 A HN 0.646 nan 8.150 nan 0.000 0.462 190 D N 0.183 120.576 120.400 -0.012 0.000 2.088 190 D HA -0.150 4.489 4.640 -0.001 0.000 0.191 190 D C 2.127 178.403 176.300 -0.041 0.000 0.992 190 D CA 1.614 55.605 54.000 -0.016 0.000 0.831 190 D CB -1.046 39.748 40.800 -0.010 0.000 0.973 190 D HN 0.489 nan 8.370 nan 0.000 0.447 191 A N 1.435 124.220 122.820 -0.057 0.000 1.915 191 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 191 A C 2.496 179.967 177.584 -0.188 0.000 1.198 191 A CA 2.132 54.106 52.037 -0.105 0.000 0.647 191 A CB -1.232 17.707 19.000 -0.101 0.000 0.825 191 A HN 0.395 nan 8.150 nan 0.000 0.456 192 L N -1.102 120.018 121.223 -0.172 0.000 2.056 192 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 192 L C 2.505 179.328 176.870 -0.079 0.000 1.078 192 L CA 1.785 56.499 54.840 -0.211 0.000 0.749 192 L CB -0.392 41.628 42.059 -0.064 0.000 0.901 192 L HN 0.352 nan 8.230 nan 0.000 0.433 193 E N 0.480 120.681 120.200 0.001 0.000 2.085 193 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 193 E C 1.879 178.489 176.600 0.018 0.000 0.994 193 E CA 1.405 57.840 56.400 0.059 0.000 0.801 193 E CB -0.294 29.426 29.700 0.032 0.000 0.743 193 E HN 0.616 nan 8.360 nan 0.000 0.453 194 A N 0.245 123.043 122.820 -0.037 0.000 2.302 194 A HA 0.318 4.637 4.320 -0.001 0.000 0.219 194 A C 1.356 178.895 177.584 -0.075 0.000 1.243 194 A CA 0.652 52.666 52.037 -0.039 0.000 0.856 194 A CB -0.455 18.524 19.000 -0.034 0.000 0.893 194 A HN 0.200 nan 8.150 nan 0.000 0.491 195 G N 0.526 109.228 108.800 -0.163 0.000 2.412 195 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.297 195 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.297 195 G C 0.019 174.831 174.900 -0.146 0.000 0.965 195 G CA 0.615 45.593 45.100 -0.205 0.000 1.134 195 G HN 0.498 nan 8.290 nan 0.000 0.511 196 D N -0.428 119.807 120.400 -0.274 0.000 3.139 196 D HA 0.300 4.940 4.640 -0.001 0.000 0.268 196 D C 1.380 177.576 176.300 -0.173 0.000 1.322 196 D CA -0.940 52.983 54.000 -0.127 0.000 0.940 196 D CB -0.297 40.447 40.800 -0.093 0.000 1.050 196 D HN 0.436 nan 8.370 nan 0.000 0.503 197 Y N -0.103 120.175 120.300 -0.037 0.000 2.365 197 Y HA -0.181 4.368 4.550 -0.001 0.000 0.287 197 Y C 2.199 178.090 175.900 -0.015 0.000 1.162 197 Y CA 1.106 59.188 58.100 -0.029 0.000 1.260 197 Y CB -0.079 38.358 38.460 -0.038 0.000 0.976 197 Y HN 0.287 nan 8.280 nan 0.000 0.548 198 D N 0.413 120.874 120.400 0.102 0.000 2.178 198 D HA -0.172 4.467 4.640 -0.001 0.000 0.202 198 D C 2.276 178.595 176.300 0.031 0.000 0.974 198 D CA 0.809 54.847 54.000 0.062 0.000 0.841 198 D CB -0.060 40.769 40.800 0.049 0.000 0.953 198 D HN 0.321 nan 8.370 nan 0.000 0.478 199 R N 0.204 120.707 120.500 0.004 0.000 2.081 199 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 199 R C 2.654 178.955 176.300 0.001 0.000 1.131 199 R CA 0.930 57.028 56.100 -0.004 0.000 0.960 199 R CB -0.195 30.087 30.300 -0.029 0.000 0.856 199 R HN 0.227 nan 8.270 nan 0.000 0.436 200 I N -0.054 120.503 120.570 -0.021 0.000 2.179 200 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 200 I C 2.128 178.253 176.117 0.014 0.000 1.088 200 I CA 1.621 62.911 61.300 -0.015 0.000 1.357 200 I CB -0.420 37.559 38.000 -0.035 0.000 1.051 200 I HN 0.217 nan 8.210 nan 0.000 0.409 201 T N 0.448 115.023 114.554 0.035 0.000 2.788 201 T HA -0.229 4.120 4.350 -0.001 0.000 0.268 201 T C 1.925 176.647 174.700 0.037 0.000 1.044 201 T CA 1.374 63.496 62.100 0.038 0.000 1.139 201 T CB -0.179 68.717 68.868 0.047 0.000 0.867 201 T HN 0.303 nan 8.240 nan 0.000 0.454 202 K N 0.740 121.163 120.400 0.039 0.000 2.025 202 K HA -0.005 4.314 4.320 -0.001 0.000 0.207 202 K C 2.244 178.881 176.600 0.061 0.000 1.049 202 K CA 0.994 57.308 56.287 0.045 0.000 0.933 202 K CB -0.280 32.245 32.500 0.041 0.000 0.714 202 K HN 0.284 nan 8.250 nan 0.000 0.438 203 L N 0.635 121.896 121.223 0.064 0.000 2.012 203 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 203 L C 2.680 179.603 176.870 0.088 0.000 1.073 203 L CA 1.432 56.334 54.840 0.104 0.000 0.748 203 L CB -0.620 41.500 42.059 0.102 0.000 0.891 203 L HN 0.300 nan 8.230 nan 0.000 0.431 204 A N 0.020 122.858 122.820 0.030 0.000 1.883 204 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 204 A C 2.375 179.989 177.584 0.051 0.000 1.186 204 A CA 1.777 53.819 52.037 0.009 0.000 0.624 204 A CB -0.563 18.433 19.000 -0.007 0.000 0.822 204 A HN 0.310 nan 8.150 nan 0.000 0.444 205 R N -0.348 120.186 120.500 0.056 0.000 2.094 205 R HA -0.194 4.146 4.340 -0.001 0.000 0.239 205 R C 2.216 178.571 176.300 0.091 0.000 1.137 205 R CA 1.974 58.112 56.100 0.064 0.000 0.943 205 R CB -0.442 29.890 30.300 0.054 0.000 0.850 205 R HN 0.731 nan 8.270 nan 0.000 0.433 206 E N 0.229 120.493 120.200 0.107 0.000 2.085 206 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 206 E C 2.047 178.769 176.600 0.204 0.000 0.994 206 E CA 1.196 57.678 56.400 0.136 0.000 0.801 206 E CB -0.185 29.594 29.700 0.130 0.000 0.743 206 E HN 0.389 nan 8.360 nan 0.000 0.453 207 A N 1.136 124.094 122.820 0.231 0.000 1.851 207 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 207 A C 2.579 180.358 177.584 0.324 0.000 1.195 207 A CA 1.652 53.881 52.037 0.321 0.000 0.622 207 A CB -0.960 18.146 19.000 0.177 0.000 0.831 207 A HN 0.132 nan 8.150 nan 0.000 0.444 208 V N 0.134 120.162 119.914 0.189 0.000 2.287 208 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 208 V C 2.577 178.756 176.094 0.141 0.000 1.053 208 V CA 2.502 64.891 62.300 0.148 0.000 1.027 208 V CB -0.865 31.010 31.823 0.088 0.000 0.646 208 V HN 0.790 nan 8.190 nan 0.000 0.447 209 E N 0.507 120.785 120.200 0.129 0.000 2.058 209 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 209 E C 2.167 178.836 176.600 0.115 0.000 0.997 209 E CA 1.406 57.868 56.400 0.103 0.000 0.801 209 E CB -0.505 29.249 29.700 0.090 0.000 0.746 209 E HN 0.586 nan 8.360 nan 0.000 0.450 210 G N -0.272 108.638 108.800 0.184 0.000 2.708 210 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.210 210 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.210 210 G C 1.312 176.256 174.900 0.072 0.000 1.141 210 G CA 0.598 45.811 45.100 0.188 0.000 0.788 210 G HN 0.374 nan 8.290 nan 0.000 0.531 211 A N 0.297 123.164 122.820 0.077 0.000 2.030 211 A HA 0.266 4.585 4.320 -0.001 0.000 0.215 211 A C 1.351 178.907 177.584 -0.046 0.000 1.164 211 A CA 0.097 52.100 52.037 -0.056 0.000 0.697 211 A CB 0.033 19.076 19.000 0.073 0.000 0.827 211 A HN 0.315 nan 8.150 nan 0.000 0.457 212 K N 0.938 121.339 120.400 0.002 0.000 2.430 212 K HA 0.313 4.632 4.320 -0.001 0.000 0.280 212 K C -0.334 176.255 176.600 -0.018 0.000 1.063 212 K CA 0.212 56.499 56.287 0.000 0.000 1.071 212 K CB -0.175 32.334 32.500 0.016 0.000 0.899 212 K HN 0.423 nan 8.250 nan 0.000 0.473 213 L N 0.000 121.210 121.223 -0.021 0.000 2.949 213 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 213 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 213 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502