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 2hur_1_C DATA FIRST_RESID 2 DATA SEQUENCE AIERTFSIIK PNAVAKNVIG NIFARFEAAG FKIVGTKMLH LTVEQARGFY DATA SEQUENCE AEHDGKPFFD GLVEFMTSGP IVVSVLEGEN AVQRHRDLLG ATNPANALAG DATA SEQUENCE TLRADYADSL TENGTHGSDS VESAAREIAY FFGEGEVCPR TR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.038 52.037 0.001 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 I N 1.651 122.219 120.570 -0.003 0.000 2.533 3 I HA 0.259 4.456 4.170 0.045 0.000 0.284 3 I C 0.370 176.491 176.117 0.006 0.000 1.109 3 I CA 0.650 61.947 61.300 -0.004 0.000 1.412 3 I CB 0.573 38.566 38.000 -0.010 0.000 1.396 3 I HN 0.655 nan 8.210 nan 0.000 0.543 4 E N 6.358 126.567 120.200 0.015 0.000 2.359 4 E HA 0.618 4.995 4.350 0.045 0.000 0.266 4 E C -0.955 175.658 176.600 0.022 0.000 0.920 4 E CA -1.127 55.288 56.400 0.025 0.000 0.788 4 E CB 2.193 31.918 29.700 0.043 0.000 1.279 4 E HN 0.446 nan 8.360 nan 0.000 0.438 5 R N 0.600 121.111 120.500 0.018 0.000 2.480 5 R HA 0.431 4.798 4.340 0.045 0.000 0.306 5 R C -0.873 175.438 176.300 0.019 0.000 0.958 5 R CA -0.427 55.670 56.100 -0.005 0.000 0.861 5 R CB 2.198 32.485 30.300 -0.022 0.000 1.171 5 R HN 0.366 nan 8.270 nan 0.000 0.445 6 T N 2.014 116.556 114.554 -0.019 0.000 2.932 6 T HA 0.489 4.867 4.350 0.045 0.000 0.289 6 T C -1.279 173.443 174.700 0.036 0.000 1.039 6 T CA -0.541 61.580 62.100 0.035 0.000 1.024 6 T CB 0.842 69.728 68.868 0.030 0.000 1.090 6 T HN 0.369 nan 8.240 nan 0.000 0.496 7 F N 2.561 122.527 119.950 0.026 0.000 2.421 7 F HA 0.654 5.202 4.527 0.036 0.000 0.337 7 F C 0.082 175.962 175.800 0.133 0.000 1.105 7 F CA -0.337 57.718 58.000 0.091 0.000 1.049 7 F CB 1.365 40.521 39.000 0.260 0.000 1.139 7 F HN 0.486 nan 8.300 nan 0.000 0.479 8 S N 6.672 121.965 115.700 -0.677 0.000 2.526 8 S HA 0.731 5.228 4.470 0.045 0.000 0.293 8 S C -1.145 173.106 174.600 -0.582 0.000 1.092 8 S CA -0.635 57.331 58.200 -0.390 0.000 0.980 8 S CB 0.961 63.970 63.200 -0.317 0.000 1.048 8 S HN 0.601 nan 8.310 nan 0.000 0.483 9 I N 4.297 124.776 120.570 -0.152 0.000 2.498 9 I HA 0.459 4.656 4.170 0.045 0.000 0.290 9 I C -0.804 175.340 176.117 0.046 0.000 1.032 9 I CA -0.725 60.507 61.300 -0.114 0.000 1.073 9 I CB 1.945 39.952 38.000 0.012 0.000 1.251 9 I HN 0.577 nan 8.210 nan 0.000 0.426 10 I N 6.557 127.128 120.570 0.002 0.000 2.307 10 I HA 0.258 4.455 4.170 0.045 0.000 0.289 10 I C 0.220 176.318 176.117 -0.033 0.000 1.021 10 I CA -0.590 60.711 61.300 0.002 0.000 1.224 10 I CB 0.830 38.790 38.000 -0.065 0.000 1.376 10 I HN 0.499 nan 8.210 nan 0.000 0.470 11 K N 6.999 127.412 120.400 0.022 0.000 2.149 11 K HA 0.178 4.526 4.320 0.045 0.000 0.245 11 K C -1.608 174.944 176.600 -0.079 0.000 1.024 11 K CA -1.247 55.036 56.287 -0.007 0.000 0.899 11 K CB 0.207 32.804 32.500 0.162 0.000 1.038 11 K HN 0.215 nan 8.250 nan 0.000 0.496 12 P HA -0.269 nan 4.420 nan 0.000 0.217 12 P C 0.712 177.979 177.300 -0.055 0.000 1.151 12 P CA 1.506 64.455 63.100 -0.252 0.000 0.849 12 P CB -0.019 31.367 31.700 -0.522 0.000 0.787 13 N N -0.150 118.636 118.700 0.143 0.000 2.188 13 N HA -0.121 4.646 4.740 0.045 0.000 0.184 13 N C 1.628 177.177 175.510 0.066 0.000 1.018 13 N CA 1.847 54.996 53.050 0.166 0.000 0.858 13 N CB -1.126 37.513 38.487 0.253 0.000 0.989 13 N HN 0.075 nan 8.380 nan 0.000 0.426 14 A N 1.147 123.994 122.820 0.044 0.000 1.897 14 A HA 0.079 4.427 4.320 0.045 0.000 0.215 14 A C 2.582 180.115 177.584 -0.083 0.000 1.181 14 A CA 1.111 53.135 52.037 -0.022 0.000 0.620 14 A CB -0.711 18.260 19.000 -0.049 0.000 0.821 14 A HN 0.147 nan 8.150 nan 0.000 0.443 15 V N -0.038 119.819 119.914 -0.096 0.000 2.343 15 V HA -0.236 3.911 4.120 0.045 0.000 0.247 15 V C 3.050 179.086 176.094 -0.096 0.000 1.051 15 V CA 1.872 64.096 62.300 -0.126 0.000 1.036 15 V CB -1.124 30.614 31.823 -0.142 0.000 0.654 15 V HN 0.596 nan 8.190 nan 0.000 0.451 16 A N -0.492 122.287 122.820 -0.068 0.000 1.978 16 A HA -0.223 4.125 4.320 0.045 0.000 0.220 16 A C 2.165 179.728 177.584 -0.035 0.000 1.170 16 A CA 1.695 53.704 52.037 -0.047 0.000 0.636 16 A CB -0.387 18.600 19.000 -0.022 0.000 0.810 16 A HN 0.557 nan 8.150 nan 0.000 0.448 17 K N -0.305 120.078 120.400 -0.029 0.000 2.487 17 K HA 0.023 4.370 4.320 0.045 0.000 0.192 17 K C -0.375 176.200 176.600 -0.042 0.000 1.027 17 K CA 0.211 56.487 56.287 -0.019 0.000 1.054 17 K CB 0.001 32.506 32.500 0.008 0.000 0.824 17 K HN 0.483 nan 8.250 nan 0.000 0.510 18 N N 0.820 119.477 118.700 -0.073 0.000 2.738 18 N HA -0.121 4.646 4.740 0.045 0.000 0.249 18 N C 0.056 175.493 175.510 -0.122 0.000 1.047 18 N CA 1.050 54.042 53.050 -0.096 0.000 0.707 18 N CB -1.532 36.914 38.487 -0.068 0.000 0.937 18 N HN 0.184 nan 8.380 nan 0.000 0.545 19 V N -3.041 116.769 119.914 -0.172 0.000 3.085 19 V HA 0.287 4.435 4.120 0.045 0.000 0.345 19 V C 1.816 177.679 176.094 -0.384 0.000 1.397 19 V CA -0.267 61.882 62.300 -0.252 0.000 1.165 19 V CB -0.229 31.427 31.823 -0.278 0.000 1.153 19 V HN 0.231 nan 8.190 nan 0.000 0.495 20 I N 2.086 122.438 120.570 -0.364 0.000 2.163 20 I HA -0.094 4.103 4.170 0.045 0.000 0.243 20 I C 2.714 178.480 176.117 -0.584 0.000 1.085 20 I CA 2.222 63.206 61.300 -0.527 0.000 1.347 20 I CB -0.675 36.999 38.000 -0.543 0.000 1.044 20 I HN 0.475 nan 8.210 nan 0.000 0.408 21 G N 0.554 109.124 108.800 -0.383 0.000 2.418 21 G HA2 -0.268 3.719 3.960 0.045 0.000 0.217 21 G HA3 -0.268 3.719 3.960 0.045 0.000 0.217 21 G C 1.379 176.174 174.900 -0.175 0.000 1.158 21 G CA 1.175 46.136 45.100 -0.232 0.000 0.771 21 G HN 0.446 nan 8.290 nan 0.000 0.545 22 N N 0.108 118.677 118.700 -0.220 0.000 2.104 22 N HA -0.068 4.699 4.740 0.045 0.000 0.190 22 N C 2.164 177.509 175.510 -0.274 0.000 1.024 22 N CA 0.976 53.918 53.050 -0.182 0.000 0.853 22 N CB -0.151 38.228 38.487 -0.180 0.000 1.008 22 N HN 0.319 nan 8.380 nan 0.000 0.424 23 I N 0.160 120.428 120.570 -0.503 0.000 2.202 23 I HA -0.242 3.955 4.170 0.045 0.000 0.242 23 I C 1.708 177.445 176.117 -0.634 0.000 1.091 23 I CA 1.115 62.047 61.300 -0.613 0.000 1.368 23 I CB -0.303 37.288 38.000 -0.682 0.000 1.058 23 I HN 0.166 nan 8.210 nan 0.000 0.410 24 F N 0.877 120.476 119.950 -0.585 0.000 2.126 24 F HA -0.292 4.261 4.527 0.043 0.000 0.299 24 F C 2.694 178.398 175.800 -0.161 0.000 1.096 24 F CA 0.642 58.434 58.000 -0.346 0.000 1.255 24 F CB -0.234 38.698 39.000 -0.112 0.000 0.997 24 F HN 0.089 nan 8.300 nan 0.000 0.479 25 A N 0.185 123.041 122.820 0.060 0.000 1.933 25 A HA -0.184 4.164 4.320 0.045 0.000 0.218 25 A C 2.176 179.802 177.584 0.070 0.000 1.175 25 A CA 1.177 53.252 52.037 0.064 0.000 0.628 25 A CB -0.459 18.564 19.000 0.038 0.000 0.814 25 A HN 0.167 nan 8.150 nan 0.000 0.444 26 R N -0.877 119.631 120.500 0.013 0.000 2.092 26 R HA -0.030 4.338 4.340 0.045 0.000 0.231 26 R C 1.922 178.370 176.300 0.246 0.000 1.119 26 R CA 1.248 57.403 56.100 0.091 0.000 0.970 26 R CB -1.026 29.311 30.300 0.063 0.000 0.864 26 R HN 0.733 nan 8.270 nan 0.000 0.440 27 F N 1.293 121.326 119.950 0.138 0.000 2.102 27 F HA -0.188 4.366 4.527 0.045 0.000 0.298 27 F C 2.362 178.308 175.800 0.244 0.000 1.105 27 F CA 0.879 58.970 58.000 0.152 0.000 1.239 27 F CB -0.133 38.831 39.000 -0.060 0.000 0.991 27 F HN 0.141 nan 8.300 nan 0.000 0.474 28 E N 0.448 120.841 120.200 0.321 0.000 2.106 28 E HA -0.168 4.209 4.350 0.045 0.000 0.192 28 E C 2.289 178.977 176.600 0.146 0.000 0.984 28 E CA 0.851 57.366 56.400 0.191 0.000 0.806 28 E CB -0.244 29.525 29.700 0.115 0.000 0.750 28 E HN 0.369 nan 8.360 nan 0.000 0.458 29 A N 1.268 124.176 122.820 0.148 0.000 2.015 29 A HA -0.002 4.345 4.320 0.045 0.000 0.219 29 A C 2.227 179.871 177.584 0.101 0.000 1.163 29 A CA 1.343 53.443 52.037 0.104 0.000 0.646 29 A CB -0.277 18.782 19.000 0.099 0.000 0.806 29 A HN 0.252 nan 8.150 nan 0.000 0.448 30 A N -1.863 121.060 122.820 0.173 0.000 2.251 30 A HA 0.427 4.775 4.320 0.045 0.000 0.209 30 A C 1.683 179.196 177.584 -0.118 0.000 1.187 30 A CA 1.122 53.229 52.037 0.118 0.000 0.823 30 A CB -0.838 18.370 19.000 0.348 0.000 0.846 30 A HN 1.796 nan 8.150 nan 0.000 0.486 31 G N -1.914 106.843 108.800 -0.073 0.000 2.175 31 G HA2 -0.237 3.750 3.960 0.045 0.000 0.244 31 G HA3 -0.237 3.750 3.960 0.045 0.000 0.244 31 G C -0.018 174.729 174.900 -0.255 0.000 0.982 31 G CA 0.041 45.028 45.100 -0.189 0.000 0.641 31 G HN 0.338 nan 8.290 nan 0.000 0.527 32 F N 1.088 121.025 119.950 -0.023 0.000 2.389 32 F HA 0.595 5.149 4.527 0.045 0.000 0.337 32 F C 1.038 176.782 175.800 -0.093 0.000 1.112 32 F CA -0.157 57.790 58.000 -0.088 0.000 1.192 32 F CB 0.991 39.888 39.000 -0.172 0.000 1.185 32 F HN -0.162 nan 8.300 nan 0.000 0.552 33 K N 3.281 123.722 120.400 0.070 0.000 2.274 33 K HA 0.480 4.827 4.320 0.045 0.000 0.262 33 K C -0.854 175.698 176.600 -0.081 0.000 0.961 33 K CA -0.559 55.721 56.287 -0.013 0.000 0.833 33 K CB 1.785 34.267 32.500 -0.029 0.000 1.102 33 K HN 0.501 nan 8.250 nan 0.000 0.436 34 I N 3.952 124.441 120.570 -0.135 0.000 2.421 34 I HA -0.053 4.144 4.170 0.045 0.000 0.291 34 I C 1.233 177.247 176.117 -0.171 0.000 1.089 34 I CA -0.130 61.031 61.300 -0.231 0.000 1.354 34 I CB 0.636 38.428 38.000 -0.348 0.000 1.413 34 I HN 0.489 nan 8.210 nan 0.000 0.513 35 V N 2.680 122.484 119.914 -0.183 0.000 3.578 35 V HA 0.558 4.705 4.120 0.045 0.000 0.290 35 V C 0.634 176.623 176.094 -0.175 0.000 1.376 35 V CA 0.074 62.286 62.300 -0.147 0.000 1.083 35 V CB -0.010 31.737 31.823 -0.127 0.000 0.911 35 V HN 0.762 nan 8.190 nan 0.000 0.433 36 G N -1.118 107.541 108.800 -0.235 0.000 2.755 36 G HA2 0.556 4.543 3.960 0.045 0.000 0.297 36 G HA3 0.556 4.543 3.960 0.045 0.000 0.297 36 G C -1.243 173.603 174.900 -0.090 0.000 1.441 36 G CA 0.190 45.143 45.100 -0.246 0.000 0.964 36 G HN 0.288 nan 8.290 nan 0.000 0.540 37 T N -0.114 114.578 114.554 0.231 0.000 2.977 37 T HA 0.677 5.055 4.350 0.045 0.000 0.345 37 T C -1.609 173.291 174.700 0.332 0.000 1.562 37 T CA -0.642 61.660 62.100 0.337 0.000 1.090 37 T CB 1.430 70.434 68.868 0.227 0.000 1.383 37 T HN 1.223 nan 8.240 nan 0.000 0.484 38 K N 2.831 123.378 120.400 0.245 0.000 2.578 38 K HA 0.613 4.960 4.320 0.045 0.000 0.269 38 K C -1.310 175.307 176.600 0.028 0.000 0.941 38 K CA -1.086 55.262 56.287 0.102 0.000 0.847 38 K CB 1.994 34.510 32.500 0.027 0.000 1.397 38 K HN 0.615 nan 8.250 nan 0.000 0.422 39 M N 3.941 123.546 119.600 0.008 0.000 2.264 39 M HA 0.488 4.995 4.480 0.045 0.000 0.352 39 M C -1.586 174.696 176.300 -0.030 0.000 1.173 39 M CA -0.680 54.602 55.300 -0.029 0.000 1.075 39 M CB 0.798 33.378 32.600 -0.033 0.000 1.621 39 M HN 0.751 nan 8.290 nan 0.000 0.457 40 L N 1.502 122.700 121.223 -0.041 0.000 2.600 40 L HA 0.608 4.976 4.340 0.045 0.000 0.257 40 L C -1.513 175.379 176.870 0.037 0.000 1.048 40 L CA -0.765 54.076 54.840 0.003 0.000 0.869 40 L CB 1.887 43.948 42.059 0.003 0.000 1.482 40 L HN 0.774 nan 8.230 nan 0.000 0.408 41 H N 0.849 119.899 119.070 -0.033 0.000 2.762 41 H HA 0.631 5.214 4.556 0.045 0.000 0.310 41 H C -0.990 174.332 175.328 -0.010 0.000 1.004 41 H CA -0.883 55.144 56.048 -0.035 0.000 1.267 41 H CB 1.125 30.866 29.762 -0.035 0.000 1.437 41 H HN 0.685 nan 8.280 nan 0.000 0.498 42 L N 4.752 126.135 121.223 0.267 0.000 2.490 42 L HA 0.042 4.409 4.340 0.045 0.000 0.274 42 L C 0.997 177.947 176.870 0.134 0.000 1.201 42 L CA 0.133 55.087 54.840 0.190 0.000 0.869 42 L CB 0.586 42.750 42.059 0.176 0.000 1.123 42 L HN 0.711 nan 8.230 nan 0.000 0.484 43 T N -0.735 113.859 114.554 0.067 0.000 2.874 43 T HA 0.246 4.623 4.350 0.045 0.000 0.281 43 T C 1.225 175.956 174.700 0.053 0.000 0.994 43 T CA -1.014 61.095 62.100 0.015 0.000 1.015 43 T CB 1.632 70.500 68.868 -0.000 0.000 1.028 43 T HN 0.248 nan 8.240 nan 0.000 0.523 44 V N 0.875 120.808 119.914 0.033 0.000 2.490 44 V HA -0.099 4.049 4.120 0.045 0.000 0.250 44 V C 2.815 178.953 176.094 0.073 0.000 1.061 44 V CA 2.258 64.586 62.300 0.047 0.000 1.064 44 V CB -1.127 30.712 31.823 0.027 0.000 0.670 44 V HN 1.040 nan 8.190 nan 0.000 0.461 45 E N 0.586 120.823 120.200 0.062 0.000 2.085 45 E HA -0.261 4.117 4.350 0.045 0.000 0.194 45 E C 2.199 178.866 176.600 0.112 0.000 0.994 45 E CA 1.792 58.236 56.400 0.073 0.000 0.801 45 E CB -0.274 29.452 29.700 0.043 0.000 0.743 45 E HN 0.673 nan 8.360 nan 0.000 0.453 46 Q N -0.339 119.531 119.800 0.115 0.000 2.046 46 Q HA -0.080 4.288 4.340 0.045 0.000 0.200 46 Q C 2.278 178.421 176.000 0.238 0.000 0.975 46 Q CA 1.396 57.305 55.803 0.177 0.000 0.836 46 Q CB -0.253 28.572 28.738 0.146 0.000 0.896 46 Q HN 0.418 nan 8.270 nan 0.000 0.428 47 A N 1.407 124.356 122.820 0.215 0.000 1.877 47 A HA -0.199 4.148 4.320 0.045 0.000 0.216 47 A C 1.975 179.742 177.584 0.305 0.000 1.186 47 A CA 1.393 53.604 52.037 0.289 0.000 0.620 47 A CB -0.415 18.715 19.000 0.217 0.000 0.822 47 A HN 0.206 nan 8.150 nan 0.000 0.443 48 R N -0.928 119.707 120.500 0.225 0.000 2.235 48 R HA -0.037 4.331 4.340 0.045 0.000 0.213 48 R C 2.061 178.488 176.300 0.211 0.000 1.059 48 R CA 0.703 56.965 56.100 0.269 0.000 0.997 48 R CB -0.291 30.150 30.300 0.234 0.000 0.884 48 R HN 0.532 nan 8.270 nan 0.000 0.462 49 G N -0.409 108.496 108.800 0.174 0.000 2.603 49 G HA2 -0.190 3.797 3.960 0.045 0.000 0.214 49 G HA3 -0.190 3.797 3.960 0.045 0.000 0.214 49 G C 0.999 175.838 174.900 -0.102 0.000 1.140 49 G CA -0.123 45.059 45.100 0.135 0.000 0.800 49 G HN 0.220 nan 8.290 nan 0.000 0.533 50 F N -0.050 119.648 119.950 -0.420 0.000 2.274 50 F HA 0.319 4.882 4.527 0.061 0.000 0.288 50 F C 1.470 176.980 175.800 -0.484 0.000 1.069 50 F CA 0.167 57.656 58.000 -0.850 0.000 1.343 50 F CB 0.390 38.834 39.000 -0.927 0.000 1.089 50 F HN 0.090 nan 8.300 nan 0.000 0.517 51 Y N 0.467 120.749 120.300 -0.029 0.000 2.495 51 Y HA 0.399 4.968 4.550 0.032 0.000 0.293 51 Y C 2.032 178.071 175.900 0.231 0.000 1.186 51 Y CA 0.001 58.106 58.100 0.008 0.000 1.266 51 Y CB -1.039 37.414 38.460 -0.011 0.000 1.101 51 Y HN 0.173 nan 8.280 nan 0.000 0.517 52 A N 0.332 123.266 122.820 0.190 0.000 1.927 52 A HA -0.334 4.014 4.320 0.045 0.000 0.220 52 A C 2.219 179.812 177.584 0.015 0.000 1.185 52 A CA 2.200 54.294 52.037 0.095 0.000 0.639 52 A CB -0.575 18.428 19.000 0.006 0.000 0.820 52 A HN 0.553 nan 8.150 nan 0.000 0.451 53 E N -1.066 119.160 120.200 0.044 0.000 2.169 53 E HA -0.307 4.070 4.350 0.045 0.000 0.202 53 E C 1.603 178.146 176.600 -0.095 0.000 1.016 53 E CA 1.797 58.174 56.400 -0.039 0.000 0.817 53 E CB -0.186 29.475 29.700 -0.066 0.000 0.736 53 E HN 0.847 nan 8.360 nan 0.000 0.462 54 H N -0.327 118.719 119.070 -0.040 0.000 2.555 54 H HA 0.032 4.622 4.556 0.057 0.000 0.269 54 H C 0.137 175.148 175.328 -0.527 0.000 0.988 54 H CA 0.886 56.885 56.048 -0.080 0.000 1.178 54 H CB -0.214 29.671 29.762 0.205 0.000 1.373 54 H HN 0.072 nan 8.280 nan 0.000 0.588 55 D N 0.235 120.153 120.400 -0.804 0.000 2.482 55 D HA 0.176 4.843 4.640 0.045 0.000 0.244 55 D C 1.129 177.093 176.300 -0.560 0.000 1.242 55 D CA 0.731 53.977 54.000 -1.256 0.000 1.097 55 D CB -0.556 39.730 40.800 -0.857 0.000 1.109 55 D HN 0.540 nan 8.370 nan 0.000 0.510 56 G N 1.987 110.533 108.800 -0.424 0.000 4.386 56 G HA2 -0.084 3.903 3.960 0.045 0.000 0.219 56 G HA3 -0.084 3.903 3.960 0.045 0.000 0.219 56 G C 0.016 174.844 174.900 -0.120 0.000 0.758 56 G CA -0.596 44.379 45.100 -0.210 0.000 0.861 56 G HN 0.276 nan 8.290 nan 0.000 0.642 57 K N 0.972 121.295 120.400 -0.128 0.000 2.185 57 K HA 0.593 4.940 4.320 0.045 0.000 0.240 57 K C -1.222 175.388 176.600 0.016 0.000 0.983 57 K CA -2.062 54.202 56.287 -0.038 0.000 0.873 57 K CB 1.906 34.346 32.500 -0.100 0.000 1.118 57 K HN -0.077 nan 8.250 nan 0.000 0.441 58 P HA -0.124 nan 4.420 nan 0.000 0.217 58 P C 0.559 177.999 177.300 0.233 0.000 1.150 58 P CA 1.265 64.476 63.100 0.184 0.000 0.832 58 P CB 0.078 31.901 31.700 0.205 0.000 0.787 59 F N -3.096 116.919 119.950 0.109 0.000 2.664 59 F HA 0.337 4.881 4.527 0.028 0.000 0.301 59 F C 1.714 177.580 175.800 0.110 0.000 1.126 59 F CA -1.620 56.431 58.000 0.085 0.000 1.373 59 F CB -1.682 37.350 39.000 0.052 0.000 1.042 59 F HN -0.250 nan 8.300 nan 0.000 0.535 60 F N 1.935 121.672 119.950 -0.354 0.000 2.102 60 F HA -0.187 4.362 4.527 0.038 0.000 0.298 60 F C 2.045 177.767 175.800 -0.129 0.000 1.105 60 F CA 1.965 59.780 58.000 -0.308 0.000 1.239 60 F CB -0.187 38.688 39.000 -0.210 0.000 0.991 60 F HN -0.045 nan 8.300 nan 0.000 0.474 61 D N 0.091 120.445 120.400 -0.077 0.000 2.149 61 D HA -0.159 4.508 4.640 0.045 0.000 0.198 61 D C 2.366 178.587 176.300 -0.132 0.000 0.990 61 D CA 1.509 55.432 54.000 -0.129 0.000 0.839 61 D CB -0.853 39.960 40.800 0.022 0.000 0.948 61 D HN 0.499 nan 8.370 nan 0.000 0.460 62 G N 1.068 109.842 108.800 -0.043 0.000 2.408 62 G HA2 -0.186 3.801 3.960 0.045 0.000 0.217 62 G HA3 -0.186 3.801 3.960 0.045 0.000 0.217 62 G C 1.649 176.547 174.900 -0.003 0.000 1.150 62 G CA 0.355 45.462 45.100 0.011 0.000 0.776 62 G HN 0.212 nan 8.290 nan 0.000 0.542 63 L N 0.975 122.143 121.223 -0.092 0.000 1.994 63 L HA 0.001 4.368 4.340 0.045 0.000 0.208 63 L C 2.854 179.573 176.870 -0.253 0.000 1.071 63 L CA 1.580 56.327 54.840 -0.156 0.000 0.745 63 L CB -0.672 41.171 42.059 -0.360 0.000 0.892 63 L HN 0.064 nan 8.230 nan 0.000 0.431 64 V N 0.024 119.683 119.914 -0.424 0.000 2.407 64 V HA -0.290 3.857 4.120 0.045 0.000 0.248 64 V C 2.611 178.623 176.094 -0.137 0.000 1.055 64 V CA 1.962 64.066 62.300 -0.327 0.000 1.049 64 V CB -0.751 30.806 31.823 -0.443 0.000 0.662 64 V HN 0.641 nan 8.190 nan 0.000 0.455 65 E N -0.129 120.018 120.200 -0.088 0.000 2.051 65 E HA -0.264 4.113 4.350 0.045 0.000 0.192 65 E C 2.129 178.756 176.600 0.045 0.000 0.991 65 E CA 1.684 58.080 56.400 -0.006 0.000 0.799 65 E CB -0.248 29.462 29.700 0.017 0.000 0.748 65 E HN 0.608 nan 8.360 nan 0.000 0.449 66 F N 0.555 120.464 119.950 -0.069 0.000 2.102 66 F HA -0.184 4.367 4.527 0.041 0.000 0.298 66 F C 2.077 177.853 175.800 -0.040 0.000 1.105 66 F CA 1.113 59.084 58.000 -0.048 0.000 1.239 66 F CB 0.019 38.989 39.000 -0.050 0.000 0.991 66 F HN 0.060 nan 8.300 nan 0.000 0.474 67 M N 0.577 119.988 119.600 -0.315 0.000 2.549 67 M HA -0.072 4.435 4.480 0.045 0.000 0.260 67 M C 1.675 177.860 176.300 -0.192 0.000 1.076 67 M CA 1.566 56.660 55.300 -0.343 0.000 1.090 67 M CB -1.731 30.818 32.600 -0.085 0.000 1.418 67 M HN 0.370 nan 8.290 nan 0.000 0.486 68 T N -4.073 110.418 114.554 -0.105 0.000 3.129 68 T HA 0.136 4.513 4.350 0.045 0.000 0.267 68 T C 1.395 176.154 174.700 0.099 0.000 1.018 68 T CA 0.429 62.555 62.100 0.043 0.000 0.903 68 T CB -0.283 68.625 68.868 0.066 0.000 1.067 68 T HN 0.333 nan 8.240 nan 0.000 0.549 69 S N 0.266 115.919 115.700 -0.080 0.000 2.527 69 S HA 0.517 5.014 4.470 0.045 0.000 0.222 69 S C 1.071 175.588 174.600 -0.139 0.000 0.985 69 S CA 0.149 58.323 58.200 -0.044 0.000 0.921 69 S CB -0.092 63.084 63.200 -0.039 0.000 0.772 69 S HN 0.935 nan 8.310 nan 0.000 0.529 70 G N 0.319 108.866 108.800 -0.421 0.000 2.506 70 G HA2 0.528 4.515 3.960 0.045 0.000 0.292 70 G HA3 0.528 4.515 3.960 0.045 0.000 0.292 70 G C -3.637 170.784 174.900 -0.798 0.000 1.425 70 G CA -1.201 43.531 45.100 -0.614 0.000 0.788 70 G HN 0.024 nan 8.290 nan 0.000 0.490 71 P HA 0.436 nan 4.420 nan 0.000 0.269 71 P C -0.083 177.061 177.300 -0.260 0.000 1.215 71 P CA -0.137 62.746 63.100 -0.361 0.000 0.780 71 P CB 0.722 32.303 31.700 -0.198 0.000 0.898 72 I N -2.149 118.304 120.570 -0.196 0.000 3.145 72 I HA 0.714 4.911 4.170 0.045 0.000 0.313 72 I C -1.241 174.790 176.117 -0.143 0.000 1.122 72 I CA -1.436 59.760 61.300 -0.173 0.000 0.987 72 I CB 2.320 40.212 38.000 -0.180 0.000 1.236 72 I HN -0.097 nan 8.210 nan 0.000 0.453 73 V N 3.452 123.288 119.914 -0.129 0.000 2.444 73 V HA 0.469 4.616 4.120 0.045 0.000 0.294 73 V C -0.086 175.956 176.094 -0.086 0.000 1.022 73 V CA -0.624 61.628 62.300 -0.080 0.000 0.850 73 V CB 1.631 33.412 31.823 -0.070 0.000 0.992 73 V HN 0.624 nan 8.190 nan 0.000 0.426 74 V N 2.465 122.319 119.914 -0.101 0.000 2.483 74 V HA 0.954 5.101 4.120 0.045 0.000 0.295 74 V C -0.115 176.057 176.094 0.130 0.000 1.035 74 V CA -0.146 62.044 62.300 -0.183 0.000 0.896 74 V CB 1.629 33.242 31.823 -0.350 0.000 0.986 74 V HN 0.768 nan 8.190 nan 0.000 0.447 75 S N 2.352 118.032 115.700 -0.034 0.000 2.618 75 S HA 0.810 5.307 4.470 0.045 0.000 0.277 75 S C -0.824 173.643 174.600 -0.222 0.000 1.138 75 S CA -0.706 57.491 58.200 -0.005 0.000 0.844 75 S CB 2.072 65.234 63.200 -0.064 0.000 1.127 75 S HN 0.838 nan 8.310 nan 0.000 0.474 76 V N 2.304 122.005 119.914 -0.356 0.000 2.409 76 V HA 0.501 4.648 4.120 0.045 0.000 0.291 76 V C -0.920 174.962 176.094 -0.352 0.000 1.020 76 V CA -0.538 61.553 62.300 -0.350 0.000 0.848 76 V CB 1.071 32.615 31.823 -0.466 0.000 0.990 76 V HN 0.665 nan 8.190 nan 0.000 0.430 77 L N 4.308 125.302 121.223 -0.382 0.000 2.322 77 L HA 0.660 5.028 4.340 0.045 0.000 0.281 77 L C -0.081 176.698 176.870 -0.152 0.000 1.014 77 L CA -0.347 54.265 54.840 -0.380 0.000 0.815 77 L CB 1.928 43.511 42.059 -0.793 0.000 1.247 77 L HN 0.652 nan 8.230 nan 0.000 0.421 78 E N 1.775 121.944 120.200 -0.052 0.000 2.195 78 E HA 0.775 5.152 4.350 0.045 0.000 0.271 78 E C -0.639 175.988 176.600 0.044 0.000 0.923 78 E CA -0.533 55.865 56.400 -0.003 0.000 0.790 78 E CB 2.262 31.938 29.700 -0.040 0.000 1.155 78 E HN 0.764 nan 8.360 nan 0.000 0.402 79 G N 2.416 111.230 108.800 0.023 0.000 2.338 79 G HA2 0.109 4.096 3.960 0.045 0.000 0.295 79 G HA3 0.109 4.096 3.960 0.045 0.000 0.295 79 G C -1.467 173.409 174.900 -0.040 0.000 1.461 79 G CA -0.966 44.107 45.100 -0.045 0.000 0.817 79 G HN 0.519 nan 8.290 nan 0.000 0.556 80 E N 0.568 120.724 120.200 -0.073 0.000 2.366 80 E HA 0.209 4.586 4.350 0.045 0.000 0.266 80 E C 1.085 177.664 176.600 -0.035 0.000 1.015 80 E CA 0.810 57.182 56.400 -0.047 0.000 0.906 80 E CB 0.077 29.743 29.700 -0.056 0.000 0.979 80 E HN 0.683 nan 8.360 nan 0.000 0.443 81 N N 2.692 121.393 118.700 0.001 0.000 2.708 81 N HA -0.350 4.417 4.740 0.045 0.000 0.249 81 N C 0.554 176.107 175.510 0.072 0.000 1.097 81 N CA 0.294 53.360 53.050 0.027 0.000 0.710 81 N CB -0.660 37.835 38.487 0.013 0.000 1.032 81 N HN 0.557 nan 8.380 nan 0.000 0.551 82 A N -0.340 122.539 122.820 0.100 0.000 1.940 82 A HA -0.127 4.220 4.320 0.045 0.000 0.219 82 A C 2.124 179.869 177.584 0.269 0.000 1.176 82 A CA 1.929 54.119 52.037 0.255 0.000 0.631 82 A CB -0.411 18.726 19.000 0.228 0.000 0.814 82 A HN 0.286 nan 8.150 nan 0.000 0.446 83 V N -0.299 119.710 119.914 0.158 0.000 2.255 83 V HA -0.298 3.849 4.120 0.045 0.000 0.247 83 V C 2.766 178.948 176.094 0.148 0.000 1.051 83 V CA 2.455 64.841 62.300 0.144 0.000 1.018 83 V CB -0.774 31.109 31.823 0.101 0.000 0.641 83 V HN 0.709 nan 8.190 nan 0.000 0.445 84 Q N 0.180 120.053 119.800 0.122 0.000 2.079 84 Q HA -0.131 4.236 4.340 0.045 0.000 0.200 84 Q C 2.284 178.370 176.000 0.143 0.000 0.974 84 Q CA 1.655 57.520 55.803 0.103 0.000 0.840 84 Q CB -0.303 28.478 28.738 0.073 0.000 0.898 84 Q HN 0.521 nan 8.270 nan 0.000 0.430 85 R N -1.030 119.590 120.500 0.199 0.000 2.096 85 R HA -0.154 4.213 4.340 0.045 0.000 0.235 85 R C 2.359 178.933 176.300 0.457 0.000 1.127 85 R CA 1.441 57.705 56.100 0.273 0.000 0.968 85 R CB -0.548 29.870 30.300 0.196 0.000 0.861 85 R HN 0.558 nan 8.270 nan 0.000 0.440 86 H N 0.950 120.202 119.070 0.303 0.000 2.357 86 H HA -0.030 4.556 4.556 0.050 0.000 0.301 86 H C 1.964 177.305 175.328 0.022 0.000 1.082 86 H CA 1.194 57.241 56.048 -0.001 0.000 1.342 86 H CB 0.295 29.885 29.762 -0.288 0.000 1.389 86 H HN 0.096 nan 8.280 nan 0.000 0.511 87 R N 0.313 120.806 120.500 -0.012 0.000 2.096 87 R HA -0.114 4.253 4.340 0.045 0.000 0.235 87 R C 1.883 178.181 176.300 -0.004 0.000 1.127 87 R CA 1.468 57.518 56.100 -0.084 0.000 0.968 87 R CB -0.072 30.214 30.300 -0.024 0.000 0.861 87 R HN 0.456 nan 8.270 nan 0.000 0.440 88 D N 0.956 121.398 120.400 0.070 0.000 2.117 88 D HA -0.155 4.512 4.640 0.045 0.000 0.197 88 D C 1.881 178.242 176.300 0.101 0.000 0.987 88 D CA 0.881 54.930 54.000 0.083 0.000 0.829 88 D CB -0.232 40.628 40.800 0.101 0.000 0.961 88 D HN 0.069 nan 8.370 nan 0.000 0.460 89 L N 0.664 121.984 121.223 0.162 0.000 2.083 89 L HA -0.104 4.264 4.340 0.045 0.000 0.209 89 L C 2.133 179.086 176.870 0.138 0.000 1.083 89 L CA 1.337 56.296 54.840 0.199 0.000 0.752 89 L CB -0.415 41.850 42.059 0.343 0.000 0.899 89 L HN 0.001 nan 8.230 nan 0.000 0.433 90 L N -0.521 120.738 121.223 0.061 0.000 2.093 90 L HA 0.121 4.489 4.340 0.045 0.000 0.208 90 L C 1.439 178.331 176.870 0.037 0.000 1.085 90 L CA 0.605 55.462 54.840 0.028 0.000 0.755 90 L CB -1.236 40.762 42.059 -0.103 0.000 0.904 90 L HN 0.584 nan 8.230 nan 0.000 0.435 91 G N -0.754 108.061 108.800 0.026 0.000 2.760 91 G HA2 -0.127 3.860 3.960 0.045 0.000 0.246 91 G HA3 -0.127 3.860 3.960 0.045 0.000 0.246 91 G C -0.130 174.780 174.900 0.018 0.000 1.359 91 G CA -0.571 44.545 45.100 0.026 0.000 0.861 91 G HN 0.516 nan 8.290 nan 0.000 0.541 92 A N -0.654 122.177 122.820 0.018 0.000 2.520 92 A HA 0.548 4.896 4.320 0.045 0.000 0.235 92 A C 1.833 179.430 177.584 0.022 0.000 1.065 92 A CA 1.556 53.603 52.037 0.017 0.000 0.764 92 A CB -0.052 18.955 19.000 0.011 0.000 1.002 92 A HN 1.775 nan 8.150 nan 0.000 0.502 93 T N 1.342 115.914 114.554 0.029 0.000 2.720 93 T HA -0.124 4.253 4.350 0.045 0.000 0.268 93 T C 1.104 175.818 174.700 0.023 0.000 1.037 93 T CA 1.668 63.793 62.100 0.042 0.000 1.144 93 T CB -0.302 68.599 68.868 0.056 0.000 0.864 93 T HN 0.704 nan 8.240 nan 0.000 0.444 94 N N 1.879 120.583 118.700 0.006 0.000 2.408 94 N HA 0.134 4.901 4.740 0.045 0.000 0.257 94 N C -2.233 173.273 175.510 -0.008 0.000 1.064 94 N CA -2.283 50.761 53.050 -0.011 0.000 0.952 94 N CB 1.699 40.173 38.487 -0.021 0.000 1.093 94 N HN -0.055 nan 8.380 nan 0.000 0.490 95 P HA -0.135 nan 4.420 nan 0.000 0.217 95 P C 0.736 178.026 177.300 -0.017 0.000 1.148 95 P CA 1.279 64.372 63.100 -0.011 0.000 0.828 95 P CB 0.229 31.919 31.700 -0.016 0.000 0.783 96 A N -0.431 122.377 122.820 -0.021 0.000 1.972 96 A HA -0.178 4.170 4.320 0.045 0.000 0.219 96 A C 1.916 179.491 177.584 -0.016 0.000 1.169 96 A CA 1.673 53.697 52.037 -0.021 0.000 0.635 96 A CB -0.973 18.013 19.000 -0.024 0.000 0.810 96 A HN 0.174 nan 8.150 nan 0.000 0.446 97 N N -0.236 118.457 118.700 -0.012 0.000 2.299 97 N HA 0.219 4.986 4.740 0.045 0.000 0.187 97 N C 0.473 175.981 175.510 -0.003 0.000 1.099 97 N CA 0.694 53.739 53.050 -0.007 0.000 0.867 97 N CB -0.112 38.372 38.487 -0.005 0.000 0.974 97 N HN 0.408 nan 8.380 nan 0.000 0.477 98 A N 1.349 124.167 122.820 -0.003 0.000 2.440 98 A HA 0.314 4.661 4.320 0.045 0.000 0.251 98 A C 0.510 178.092 177.584 -0.003 0.000 1.089 98 A CA -0.294 51.744 52.037 0.001 0.000 0.779 98 A CB 0.109 19.112 19.000 0.004 0.000 1.022 98 A HN 0.202 nan 8.150 nan 0.000 0.492 99 L N 1.798 123.023 121.223 0.003 0.000 2.461 99 L HA 0.290 4.657 4.340 0.045 0.000 0.272 99 L C 1.235 178.101 176.870 -0.006 0.000 1.197 99 L CA -0.368 54.472 54.840 0.000 0.000 0.836 99 L CB 0.479 42.543 42.059 0.008 0.000 1.105 99 L HN 0.864 nan 8.230 nan 0.000 0.477 100 A N 2.207 125.020 122.820 -0.012 0.000 2.565 100 A HA 0.359 4.706 4.320 0.045 0.000 0.237 100 A C 1.228 178.802 177.584 -0.017 0.000 1.053 100 A CA 0.771 52.794 52.037 -0.023 0.000 0.755 100 A CB -0.254 18.733 19.000 -0.021 0.000 0.980 100 A HN 1.138 nan 8.150 nan 0.000 0.506 101 G N 1.369 110.149 108.800 -0.034 0.000 2.284 101 G HA2 -0.195 3.792 3.960 0.045 0.000 0.230 101 G HA3 -0.195 3.792 3.960 0.045 0.000 0.230 101 G C 0.761 175.664 174.900 0.005 0.000 1.021 101 G CA 0.835 45.925 45.100 -0.018 0.000 0.619 101 G HN 2.144 nan 8.290 nan 0.000 0.510 102 T N 0.120 114.682 114.554 0.013 0.000 2.856 102 T HA 0.587 4.965 4.350 0.045 0.000 0.306 102 T C 1.849 176.579 174.700 0.050 0.000 1.062 102 T CA 0.139 62.267 62.100 0.047 0.000 1.083 102 T CB 1.116 70.009 68.868 0.041 0.000 0.984 102 T HN 0.370 nan 8.240 nan 0.000 0.542 103 L N 0.125 121.418 121.223 0.117 0.000 2.083 103 L HA -0.078 4.290 4.340 0.045 0.000 0.209 103 L C 3.115 180.075 176.870 0.151 0.000 1.083 103 L CA 1.288 56.248 54.840 0.199 0.000 0.752 103 L CB -0.541 41.658 42.059 0.233 0.000 0.899 103 L HN 0.623 nan 8.230 nan 0.000 0.433 104 R N 0.112 120.665 120.500 0.088 0.000 2.092 104 R HA -0.056 4.311 4.340 0.045 0.000 0.231 104 R C 2.416 178.725 176.300 0.015 0.000 1.119 104 R CA 1.408 57.546 56.100 0.063 0.000 0.970 104 R CB -0.625 29.703 30.300 0.046 0.000 0.864 104 R HN 0.342 nan 8.270 nan 0.000 0.440 105 A N 0.659 123.471 122.820 -0.014 0.000 1.873 105 A HA -0.134 4.213 4.320 0.045 0.000 0.215 105 A C 1.413 178.924 177.584 -0.122 0.000 1.186 105 A CA 1.806 53.812 52.037 -0.052 0.000 0.616 105 A CB -0.371 18.601 19.000 -0.046 0.000 0.823 105 A HN 0.170 nan 8.150 nan 0.000 0.442 106 D N -1.839 118.430 120.400 -0.219 0.000 2.183 106 D HA -0.044 4.624 4.640 0.045 0.000 0.203 106 D C 0.776 176.663 176.300 -0.688 0.000 0.969 106 D CA 1.246 54.937 54.000 -0.514 0.000 0.842 106 D CB -0.147 40.172 40.800 -0.802 0.000 0.957 106 D HN 0.614 nan 8.370 nan 0.000 0.484 107 Y N -0.199 120.098 120.300 -0.006 0.000 2.500 107 Y HA 0.511 5.086 4.550 0.043 0.000 0.246 107 Y C 0.664 176.565 175.900 0.000 0.000 1.146 107 Y CA -0.702 57.393 58.100 -0.009 0.000 1.230 107 Y CB -0.010 38.439 38.460 -0.018 0.000 1.214 107 Y HN -0.181 nan 8.280 nan 0.000 0.526 108 A N 0.316 123.186 122.820 0.084 0.000 2.351 108 A HA 0.272 4.619 4.320 0.045 0.000 0.257 108 A C 0.650 178.250 177.584 0.025 0.000 1.087 108 A CA 0.068 52.139 52.037 0.058 0.000 0.798 108 A CB 0.338 19.355 19.000 0.028 0.000 1.033 108 A HN 0.317 nan 8.150 nan 0.000 0.488 109 D N -0.914 119.492 120.400 0.009 0.000 2.454 109 D HA 0.167 4.834 4.640 0.045 0.000 0.214 109 D C 0.291 176.565 176.300 -0.043 0.000 1.088 109 D CA 1.358 55.351 54.000 -0.012 0.000 0.855 109 D CB 0.506 41.303 40.800 -0.004 0.000 1.025 109 D HN 0.690 nan 8.370 nan 0.000 0.502 110 S N -1.241 114.422 115.700 -0.061 0.000 2.643 110 S HA 0.172 4.670 4.470 0.045 0.000 0.266 110 S C 0.386 174.934 174.600 -0.087 0.000 1.130 110 S CA -0.734 57.417 58.200 -0.082 0.000 0.817 110 S CB 0.938 64.069 63.200 -0.115 0.000 1.107 110 S HN -0.039 nan 8.310 nan 0.000 0.471 111 L N 0.666 121.834 121.223 -0.091 0.000 2.046 111 L HA -0.025 4.342 4.340 0.045 0.000 0.208 111 L C 2.386 179.195 176.870 -0.101 0.000 1.077 111 L CA 2.238 57.026 54.840 -0.086 0.000 0.747 111 L CB -0.657 41.344 42.059 -0.098 0.000 0.896 111 L HN 0.969 nan 8.230 nan 0.000 0.432 112 T N -0.915 113.545 114.554 -0.157 0.000 2.985 112 T HA -0.066 4.311 4.350 0.045 0.000 0.266 112 T C 0.632 175.158 174.700 -0.289 0.000 1.076 112 T CA 0.751 62.740 62.100 -0.185 0.000 1.135 112 T CB -0.071 68.663 68.868 -0.222 0.000 0.890 112 T HN 0.363 nan 8.240 nan 0.000 0.480 113 E N 2.509 122.509 120.200 -0.333 0.000 2.674 113 E HA 0.105 4.483 4.350 0.045 0.000 0.240 113 E C 0.217 176.781 176.600 -0.060 0.000 1.213 113 E CA -0.327 55.873 56.400 -0.333 0.000 1.357 113 E CB 0.149 29.580 29.700 -0.447 0.000 1.467 113 E HN 0.394 nan 8.360 nan 0.000 0.448 114 N N 0.476 119.185 118.700 0.016 0.000 2.461 114 N HA -0.021 4.746 4.740 0.045 0.000 0.188 114 N C 1.298 176.876 175.510 0.114 0.000 1.134 114 N CA 0.725 53.810 53.050 0.058 0.000 0.878 114 N CB 0.370 38.893 38.487 0.061 0.000 0.972 114 N HN 0.397 nan 8.380 nan 0.000 0.456 115 G N -0.623 108.269 108.800 0.154 0.000 2.377 115 G HA2 -0.316 3.671 3.960 0.045 0.000 0.250 115 G HA3 -0.316 3.671 3.960 0.045 0.000 0.250 115 G C 0.195 175.188 174.900 0.155 0.000 1.039 115 G CA 1.045 46.243 45.100 0.163 0.000 0.625 115 G HN 0.937 nan 8.290 nan 0.000 0.526 116 T N -2.947 111.709 114.554 0.170 0.000 2.900 116 T HA 0.629 5.006 4.350 0.045 0.000 0.303 116 T C -1.042 173.791 174.700 0.221 0.000 1.142 116 T CA 0.082 62.291 62.100 0.181 0.000 1.007 116 T CB 2.667 71.637 68.868 0.169 0.000 1.156 116 T HN 1.124 nan 8.240 nan 0.000 0.490 117 H N -0.508 118.644 119.070 0.138 0.000 2.690 117 H HA 0.756 5.329 4.556 0.028 0.000 0.368 117 H C -0.376 175.019 175.328 0.111 0.000 1.150 117 H CA -0.116 56.028 56.048 0.161 0.000 1.174 117 H CB 1.812 31.731 29.762 0.261 0.000 1.684 117 H HN 1.152 nan 8.280 nan 0.000 0.538 118 G N 1.828 110.148 108.800 -0.800 0.000 2.682 118 G HA2 0.410 4.398 3.960 0.045 0.000 0.300 118 G HA3 0.410 4.398 3.960 0.045 0.000 0.300 118 G C -1.098 173.488 174.900 -0.524 0.000 1.391 118 G CA -0.843 43.911 45.100 -0.578 0.000 0.990 118 G HN 0.684 nan 8.290 nan 0.000 0.501 119 S N 0.204 115.870 115.700 -0.056 0.000 2.558 119 S HA 0.110 4.607 4.470 0.045 0.000 0.288 119 S C 1.026 175.657 174.600 0.051 0.000 1.318 119 S CA 0.427 58.700 58.200 0.121 0.000 1.056 119 S CB 1.125 64.462 63.200 0.228 0.000 0.853 119 S HN 0.796 nan 8.310 nan 0.000 0.505 120 D N -0.093 120.360 120.400 0.088 0.000 2.350 120 D HA 0.083 4.751 4.640 0.045 0.000 0.213 120 D C 0.532 176.870 176.300 0.063 0.000 1.031 120 D CA 0.095 54.133 54.000 0.063 0.000 0.861 120 D CB 0.033 40.879 40.800 0.077 0.000 0.926 120 D HN 0.411 nan 8.370 nan 0.000 0.520 121 S N -2.044 113.702 115.700 0.076 0.000 2.611 121 S HA 0.323 4.821 4.470 0.045 0.000 0.268 121 S C 0.532 175.176 174.600 0.073 0.000 1.156 121 S CA -0.549 57.690 58.200 0.065 0.000 0.817 121 S CB 1.304 64.535 63.200 0.052 0.000 1.122 121 S HN -0.191 nan 8.310 nan 0.000 0.466 122 V N 1.484 121.435 119.914 0.061 0.000 2.343 122 V HA -0.141 4.006 4.120 0.045 0.000 0.247 122 V C 2.481 178.609 176.094 0.057 0.000 1.051 122 V CA 2.583 64.919 62.300 0.060 0.000 1.036 122 V CB -1.255 30.596 31.823 0.046 0.000 0.654 122 V HN 0.924 nan 8.190 nan 0.000 0.451 123 E N 0.850 121.079 120.200 0.048 0.000 2.051 123 E HA -0.179 4.198 4.350 0.045 0.000 0.192 123 E C 2.395 179.023 176.600 0.047 0.000 0.991 123 E CA 1.707 58.131 56.400 0.040 0.000 0.799 123 E CB -0.443 29.274 29.700 0.029 0.000 0.748 123 E HN 0.742 nan 8.360 nan 0.000 0.449 124 S N 0.606 116.341 115.700 0.058 0.000 2.402 124 S HA -0.025 4.472 4.470 0.045 0.000 0.229 124 S C 2.223 176.886 174.600 0.105 0.000 1.021 124 S CA 0.743 58.983 58.200 0.067 0.000 0.974 124 S CB -0.286 62.964 63.200 0.083 0.000 0.800 124 S HN 0.276 nan 8.310 nan 0.000 0.484 125 A N 2.324 125.220 122.820 0.126 0.000 1.902 125 A HA 0.238 4.585 4.320 0.045 0.000 0.217 125 A C 2.577 180.238 177.584 0.128 0.000 1.181 125 A CA 1.885 54.022 52.037 0.166 0.000 0.623 125 A CB -1.563 17.526 19.000 0.148 0.000 0.818 125 A HN 0.905 nan 8.150 nan 0.000 0.443 126 A N -0.411 122.462 122.820 0.088 0.000 1.902 126 A HA -0.182 4.166 4.320 0.045 0.000 0.217 126 A C 2.258 179.883 177.584 0.069 0.000 1.181 126 A CA 1.838 53.918 52.037 0.072 0.000 0.623 126 A CB -0.486 18.545 19.000 0.052 0.000 0.818 126 A HN 0.577 nan 8.150 nan 0.000 0.443 127 R N -0.155 120.378 120.500 0.056 0.000 2.075 127 R HA -0.136 4.232 4.340 0.045 0.000 0.232 127 R C 2.026 178.360 176.300 0.056 0.000 1.126 127 R CA 1.703 57.829 56.100 0.043 0.000 0.963 127 R CB -0.264 30.041 30.300 0.007 0.000 0.858 127 R HN 0.682 nan 8.270 nan 0.000 0.435 128 E N 0.254 120.477 120.200 0.038 0.000 2.072 128 E HA -0.182 4.195 4.350 0.045 0.000 0.191 128 E C 2.085 178.575 176.600 -0.182 0.000 0.985 128 E CA 1.429 57.801 56.400 -0.047 0.000 0.801 128 E CB -0.105 29.539 29.700 -0.095 0.000 0.750 128 E HN 0.410 nan 8.360 nan 0.000 0.452 129 I N 1.295 121.865 120.570 0.001 0.000 2.226 129 I HA -0.258 3.939 4.170 0.045 0.000 0.245 129 I C 2.552 178.829 176.117 0.267 0.000 1.100 129 I CA 0.968 62.408 61.300 0.233 0.000 1.374 129 I CB -0.300 37.820 38.000 0.200 0.000 1.057 129 I HN 0.073 nan 8.210 nan 0.000 0.413 130 A N -0.202 122.710 122.820 0.154 0.000 2.019 130 A HA -0.264 4.083 4.320 0.045 0.000 0.219 130 A C 2.250 179.877 177.584 0.073 0.000 1.164 130 A CA 1.300 53.407 52.037 0.117 0.000 0.644 130 A CB -0.888 18.157 19.000 0.076 0.000 0.805 130 A HN 0.521 nan 8.150 nan 0.000 0.449 131 Y N -1.278 118.978 120.300 -0.072 0.000 2.242 131 Y HA -0.113 4.469 4.550 0.055 0.000 0.291 131 Y C 1.631 177.286 175.900 -0.409 0.000 1.137 131 Y CA 1.944 59.894 58.100 -0.251 0.000 1.181 131 Y CB -0.123 38.151 38.460 -0.310 0.000 0.989 131 Y HN 0.302 nan 8.280 nan 0.000 0.527 132 F N -2.455 117.477 119.950 -0.030 0.000 2.678 132 F HA 0.206 4.756 4.527 0.038 0.000 0.291 132 F C -0.215 175.338 175.800 -0.412 0.000 1.123 132 F CA -0.202 57.663 58.000 -0.225 0.000 1.395 132 F CB 0.249 39.134 39.000 -0.192 0.000 1.121 132 F HN -0.262 nan 8.300 nan 0.000 0.592 133 F N 0.236 120.290 119.950 0.173 0.000 2.426 133 F HA 0.572 5.124 4.527 0.041 0.000 0.348 133 F C 0.747 176.575 175.800 0.047 0.000 1.124 133 F CA -1.082 56.989 58.000 0.119 0.000 1.008 133 F CB 0.792 39.877 39.000 0.141 0.000 1.139 133 F HN -0.138 nan 8.300 nan 0.000 0.452 134 G N 1.466 110.355 108.800 0.148 0.000 2.641 134 G HA2 0.179 4.166 3.960 0.045 0.000 0.239 134 G HA3 0.179 4.166 3.960 0.045 0.000 0.239 134 G C -0.659 174.300 174.900 0.100 0.000 1.402 134 G CA -0.578 44.571 45.100 0.081 0.000 1.046 134 G HN 0.527 nan 8.290 nan 0.000 0.565 135 E N 0.217 120.451 120.200 0.057 0.000 2.480 135 E HA 0.245 4.622 4.350 0.045 0.000 0.258 135 E C 1.229 177.866 176.600 0.061 0.000 0.984 135 E CA 0.882 57.313 56.400 0.051 0.000 0.930 135 E CB -0.058 29.659 29.700 0.029 0.000 0.936 135 E HN 1.074 nan 8.360 nan 0.000 0.466 136 G N 4.477 113.313 108.800 0.059 0.000 2.166 136 G HA2 -0.319 3.668 3.960 0.045 0.000 0.260 136 G HA3 -0.319 3.668 3.960 0.045 0.000 0.260 136 G C 0.578 175.528 174.900 0.084 0.000 0.986 136 G CA 0.735 45.869 45.100 0.057 0.000 0.683 136 G HN 0.725 nan 8.290 nan 0.000 0.527 137 E N -1.097 119.184 120.200 0.135 0.000 2.400 137 E HA 0.208 4.585 4.350 0.045 0.000 0.195 137 E C 0.583 177.284 176.600 0.169 0.000 1.012 137 E CA 0.274 56.810 56.400 0.228 0.000 0.875 137 E CB 0.735 30.665 29.700 0.383 0.000 0.859 137 E HN 0.362 nan 8.360 nan 0.000 0.498 138 V N 1.865 121.815 119.914 0.061 0.000 2.370 138 V HA 0.123 4.270 4.120 0.045 0.000 0.279 138 V C -0.332 175.744 176.094 -0.030 0.000 1.029 138 V CA -0.605 61.654 62.300 -0.069 0.000 0.870 138 V CB 1.229 32.999 31.823 -0.087 0.000 0.984 138 V HN 0.219 nan 8.190 nan 0.000 0.451 139 C N 7.160 126.433 119.300 -0.045 0.000 2.294 139 C HA 0.449 4.936 4.460 0.045 0.000 0.319 139 C C -2.078 172.892 174.990 -0.033 0.000 1.164 139 C CA -1.528 57.476 59.018 -0.023 0.000 1.497 139 C CB 0.215 27.950 27.740 -0.009 0.000 2.061 139 C HN 0.655 nan 8.230 nan 0.000 0.438 140 P HA 0.102 nan 4.420 nan 0.000 0.266 140 P C 0.018 177.305 177.300 -0.022 0.000 1.195 140 P CA 0.164 63.248 63.100 -0.026 0.000 0.768 140 P CB 0.516 32.205 31.700 -0.017 0.000 0.838 141 R N 1.674 122.159 120.500 -0.024 0.000 2.491 141 R HA 0.168 4.536 4.340 0.045 0.000 0.283 141 R C 1.060 177.351 176.300 -0.014 0.000 1.072 141 R CA 0.370 56.458 56.100 -0.020 0.000 1.048 141 R CB -0.268 30.019 30.300 -0.022 0.000 0.983 141 R HN 0.545 nan 8.270 nan 0.000 0.450 142 T N -0.607 113.941 114.554 -0.010 0.000 3.040 142 T HA 0.211 4.589 4.350 0.045 0.000 0.266 142 T C 0.635 175.331 174.700 -0.006 0.000 1.005 142 T CA -0.390 61.706 62.100 -0.007 0.000 0.906 142 T CB 0.301 69.166 68.868 -0.004 0.000 1.082 142 T HN 0.690 nan 8.240 nan 0.000 0.531 143 R N 0.000 120.496 120.500 -0.007 0.000 2.786 143 R HA 0.000 4.367 4.340 0.045 0.000 0.208 143 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 143 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 143 R HN 0.000 nan 8.270 nan 0.000 0.535