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 2xpo_1_A DATA FIRST_RESID 54 DATA SEQUENCE MDPGTVLEIS RSLKKRMQDI LKKDNANNLE GRPATGKIEN VEEISDILMS DATA SEQUENCE KALQESLLDE GILDEIKGWL EPLPDKSMPN IKIRKRLLDV LKTMKIHKEH DATA SEQUENCE LVTSGVGKIV YFYSINPKES KEVRASAKAL VQKWTNEVF 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 54 M HA 0.000 nan 4.480 nan 0.000 0.227 54 M C 0.000 176.298 176.300 -0.003 0.000 1.140 54 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 54 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 55 D N 3.545 123.944 120.400 -0.003 0.000 2.390 55 D HA 0.171 4.813 4.640 0.002 0.000 0.249 55 D C -1.632 174.666 176.300 -0.003 0.000 1.144 55 D CA -0.879 53.119 54.000 -0.002 0.000 0.880 55 D CB 0.939 41.737 40.800 -0.002 0.000 1.182 55 D HN 0.260 nan 8.370 nan 0.000 0.451 56 P HA -0.057 nan 4.420 nan 0.000 0.220 56 P C 1.341 178.639 177.300 -0.004 0.000 1.148 56 P CA 0.746 63.844 63.100 -0.003 0.000 0.803 56 P CB 0.309 32.008 31.700 -0.003 0.000 0.782 57 G N -1.112 107.686 108.800 -0.003 0.000 2.650 57 G HA2 -0.133 3.828 3.960 0.002 0.000 0.214 57 G HA3 -0.133 3.828 3.960 0.002 0.000 0.214 57 G C 1.229 176.126 174.900 -0.005 0.000 1.136 57 G CA 0.780 45.878 45.100 -0.004 0.000 0.789 57 G HN 0.185 nan 8.290 nan 0.000 0.536 58 T N 1.155 115.707 114.554 -0.005 0.000 2.684 58 T HA -0.156 4.196 4.350 0.002 0.000 0.267 58 T C 2.492 177.187 174.700 -0.008 0.000 1.036 58 T CA 1.204 63.301 62.100 -0.006 0.000 1.148 58 T CB -0.355 68.510 68.868 -0.005 0.000 0.863 58 T HN 0.054 nan 8.240 nan 0.000 0.436 59 V N 1.580 121.488 119.914 -0.009 0.000 2.231 59 V HA -0.163 3.959 4.120 0.002 0.000 0.248 59 V C 2.453 178.539 176.094 -0.014 0.000 1.054 59 V CA 1.733 64.025 62.300 -0.013 0.000 1.015 59 V CB -0.770 31.045 31.823 -0.013 0.000 0.638 59 V HN 0.320 nan 8.190 nan 0.000 0.444 60 L N 0.178 121.395 121.223 -0.011 0.000 2.046 60 L HA -0.177 4.164 4.340 0.002 0.000 0.208 60 L C 2.461 179.325 176.870 -0.010 0.000 1.077 60 L CA 2.403 57.237 54.840 -0.011 0.000 0.747 60 L CB -0.868 41.186 42.059 -0.008 0.000 0.896 60 L HN 0.514 nan 8.230 nan 0.000 0.432 61 E N -0.343 119.853 120.200 -0.008 0.000 2.058 61 E HA -0.266 4.085 4.350 0.002 0.000 0.194 61 E C 2.258 178.853 176.600 -0.008 0.000 0.997 61 E CA 2.054 58.450 56.400 -0.006 0.000 0.801 61 E CB -0.277 29.420 29.700 -0.004 0.000 0.746 61 E HN 0.625 nan 8.360 nan 0.000 0.450 62 I N 0.640 121.204 120.570 -0.011 0.000 2.226 62 I HA -0.251 3.920 4.170 0.002 0.000 0.245 62 I C 2.598 178.703 176.117 -0.019 0.000 1.100 62 I CA 0.978 62.270 61.300 -0.013 0.000 1.374 62 I CB -0.152 37.839 38.000 -0.015 0.000 1.057 62 I HN 0.077 nan 8.210 nan 0.000 0.413 63 S N 0.284 115.970 115.700 -0.023 0.000 2.368 63 S HA -0.167 4.304 4.470 0.002 0.000 0.225 63 S C 2.076 176.661 174.600 -0.026 0.000 1.030 63 S CA 1.266 59.447 58.200 -0.030 0.000 0.999 63 S CB -0.255 62.926 63.200 -0.032 0.000 0.844 63 S HN 0.352 nan 8.310 nan 0.000 0.459 64 R N 0.734 121.224 120.500 -0.016 0.000 2.075 64 R HA -0.026 4.316 4.340 0.002 0.000 0.232 64 R C 2.738 179.034 176.300 -0.006 0.000 1.126 64 R CA 1.387 57.481 56.100 -0.010 0.000 0.963 64 R CB -0.581 29.716 30.300 -0.005 0.000 0.858 64 R HN 0.340 nan 8.270 nan 0.000 0.435 65 S N 0.926 116.622 115.700 -0.006 0.000 2.383 65 S HA -0.142 4.330 4.470 0.002 0.000 0.229 65 S C 1.878 176.477 174.600 -0.001 0.000 1.030 65 S CA 1.153 59.353 58.200 -0.000 0.000 1.002 65 S CB -0.119 63.081 63.200 0.000 0.000 0.829 65 S HN 0.261 nan 8.310 nan 0.000 0.467 66 L N 1.729 122.942 121.223 -0.016 0.000 2.072 66 L HA 0.116 4.458 4.340 0.002 0.000 0.205 66 L C 2.310 179.162 176.870 -0.031 0.000 1.079 66 L CA 2.065 56.887 54.840 -0.029 0.000 0.752 66 L CB -0.738 41.288 42.059 -0.055 0.000 0.906 66 L HN 0.259 nan 8.230 nan 0.000 0.436 67 K N -0.180 120.202 120.400 -0.029 0.000 2.032 67 K HA -0.288 4.033 4.320 0.002 0.000 0.209 67 K C 2.347 178.956 176.600 0.015 0.000 1.048 67 K CA 2.023 58.299 56.287 -0.019 0.000 0.927 67 K CB -0.205 32.286 32.500 -0.014 0.000 0.712 67 K HN 0.311 nan 8.250 nan 0.000 0.441 68 K N 0.628 121.040 120.400 0.020 0.000 2.032 68 K HA -0.215 4.107 4.320 0.002 0.000 0.209 68 K C 2.357 178.992 176.600 0.059 0.000 1.048 68 K CA 1.606 57.914 56.287 0.036 0.000 0.927 68 K CB -0.122 32.394 32.500 0.026 0.000 0.712 68 K HN 0.097 nan 8.250 nan 0.000 0.441 69 R N 0.359 120.893 120.500 0.057 0.000 2.073 69 R HA -0.112 4.229 4.340 0.002 0.000 0.234 69 R C 2.355 178.755 176.300 0.167 0.000 1.134 69 R CA 1.943 58.096 56.100 0.089 0.000 0.952 69 R CB -0.165 30.176 30.300 0.068 0.000 0.850 69 R HN 0.223 nan 8.270 nan 0.000 0.433 70 M N 0.140 119.829 119.600 0.149 0.000 2.108 70 M HA -0.245 4.237 4.480 0.002 0.000 0.261 70 M C 2.340 178.889 176.300 0.416 0.000 1.066 70 M CA 1.871 57.352 55.300 0.303 0.000 1.107 70 M CB -0.265 32.302 32.600 -0.055 0.000 1.356 70 M HN 0.282 nan 8.290 nan 0.000 0.406 71 Q N 0.132 120.058 119.800 0.210 0.000 2.119 71 Q HA -0.171 4.170 4.340 0.002 0.000 0.201 71 Q C 1.589 177.669 176.000 0.134 0.000 0.972 71 Q CA 1.206 57.108 55.803 0.165 0.000 0.847 71 Q CB -0.045 28.750 28.738 0.095 0.000 0.903 71 Q HN 0.459 nan 8.270 nan 0.000 0.433 72 D N 0.444 120.915 120.400 0.119 0.000 2.117 72 D HA -0.093 4.548 4.640 0.002 0.000 0.198 72 D C 1.783 178.124 176.300 0.069 0.000 0.982 72 D CA 0.886 54.934 54.000 0.079 0.000 0.828 72 D CB -0.056 40.785 40.800 0.067 0.000 0.967 72 D HN 0.214 nan 8.370 nan 0.000 0.464 73 I N 0.324 120.963 120.570 0.115 0.000 2.226 73 I HA -0.229 3.943 4.170 0.002 0.000 0.245 73 I C 2.267 178.327 176.117 -0.096 0.000 1.100 73 I CA 0.450 61.771 61.300 0.035 0.000 1.374 73 I CB -0.060 38.016 38.000 0.127 0.000 1.057 73 I HN 0.009 nan 8.210 nan 0.000 0.413 74 L N 1.231 122.420 121.223 -0.057 0.000 2.017 74 L HA -0.228 4.113 4.340 0.002 0.000 0.208 74 L C 2.462 179.288 176.870 -0.074 0.000 1.073 74 L CA 1.944 56.697 54.840 -0.145 0.000 0.745 74 L CB -0.699 41.365 42.059 0.009 0.000 0.894 74 L HN 0.116 nan 8.230 nan 0.000 0.432 75 K N -0.521 119.871 120.400 -0.012 0.000 2.097 75 K HA -0.253 4.068 4.320 0.002 0.000 0.206 75 K C 2.298 178.883 176.600 -0.025 0.000 1.049 75 K CA 1.737 58.019 56.287 -0.008 0.000 0.933 75 K CB -0.132 32.376 32.500 0.013 0.000 0.717 75 K HN 0.310 nan 8.250 nan 0.000 0.442 76 K N 0.324 120.706 120.400 -0.030 0.000 2.025 76 K HA -0.144 4.178 4.320 0.002 0.000 0.207 76 K C 1.472 178.039 176.600 -0.055 0.000 1.049 76 K CA 1.935 58.202 56.287 -0.034 0.000 0.933 76 K CB -0.022 32.463 32.500 -0.024 0.000 0.714 76 K HN 0.093 nan 8.250 nan 0.000 0.438 77 D N 0.576 120.921 120.400 -0.092 0.000 2.144 77 D HA -0.121 4.521 4.640 0.002 0.000 0.199 77 D C 1.619 177.869 176.300 -0.084 0.000 0.984 77 D CA 0.867 54.802 54.000 -0.109 0.000 0.834 77 D CB -0.246 40.443 40.800 -0.185 0.000 0.955 77 D HN 0.229 nan 8.370 nan 0.000 0.465 78 N N 0.396 119.051 118.700 -0.076 0.000 2.142 78 N HA -0.083 4.658 4.740 0.002 0.000 0.186 78 N C 1.666 177.155 175.510 -0.036 0.000 1.023 78 N CA 1.215 54.234 53.050 -0.051 0.000 0.852 78 N CB -0.356 38.107 38.487 -0.039 0.000 0.998 78 N HN 0.126 nan 8.380 nan 0.000 0.424 79 A N 1.378 124.180 122.820 -0.031 0.000 1.898 79 A HA -0.104 4.217 4.320 0.002 0.000 0.216 79 A C 2.071 179.640 177.584 -0.024 0.000 1.181 79 A CA 1.242 53.266 52.037 -0.022 0.000 0.620 79 A CB -0.478 18.512 19.000 -0.017 0.000 0.819 79 A HN 0.209 nan 8.150 nan 0.000 0.442 80 N N 0.456 119.138 118.700 -0.030 0.000 2.120 80 N HA -0.172 4.570 4.740 0.002 0.000 0.188 80 N C 1.727 177.220 175.510 -0.028 0.000 1.024 80 N CA 1.332 54.365 53.050 -0.028 0.000 0.852 80 N CB -0.651 37.815 38.487 -0.034 0.000 1.003 80 N HN 0.653 nan 8.380 nan 0.000 0.424 81 N N 1.238 119.917 118.700 -0.034 0.000 2.069 81 N HA -0.115 4.626 4.740 0.002 0.000 0.191 81 N C 1.798 177.294 175.510 -0.023 0.000 1.031 81 N CA 0.848 53.880 53.050 -0.030 0.000 0.852 81 N CB -0.156 38.309 38.487 -0.036 0.000 1.018 81 N HN 0.192 nan 8.380 nan 0.000 0.423 82 L N 0.754 121.964 121.223 -0.021 0.000 2.187 82 L HA -0.111 4.230 4.340 0.002 0.000 0.213 82 L C 1.562 178.424 176.870 -0.014 0.000 1.100 82 L CA 1.123 55.953 54.840 -0.016 0.000 0.765 82 L CB -0.185 41.865 42.059 -0.014 0.000 0.904 82 L HN 0.186 nan 8.230 nan 0.000 0.437 83 E N -0.412 119.779 120.200 -0.015 0.000 2.465 83 E HA 0.087 4.439 4.350 0.002 0.000 0.191 83 E C 1.132 177.724 176.600 -0.012 0.000 1.053 83 E CA 0.364 56.757 56.400 -0.012 0.000 0.869 83 E CB 0.272 29.965 29.700 -0.012 0.000 0.977 83 E HN 0.432 nan 8.360 nan 0.000 0.483 84 G N 2.238 111.029 108.800 -0.014 0.000 2.305 84 G HA2 -0.350 3.611 3.960 0.002 0.000 0.287 84 G HA3 -0.350 3.611 3.960 0.002 0.000 0.287 84 G C -0.057 174.835 174.900 -0.014 0.000 1.036 84 G CA 0.437 45.528 45.100 -0.014 0.000 0.887 84 G HN 0.157 nan 8.290 nan 0.000 0.505 85 R N -0.400 120.090 120.500 -0.016 0.000 2.720 85 R HA 0.504 4.845 4.340 0.002 0.000 0.272 85 R C -2.442 173.846 176.300 -0.021 0.000 0.991 85 R CA -2.174 53.916 56.100 -0.017 0.000 1.010 85 R CB 0.952 31.242 30.300 -0.016 0.000 1.141 85 R HN 0.019 nan 8.270 nan 0.000 0.494 86 P HA -0.049 nan 4.420 nan 0.000 0.262 86 P C -1.164 176.117 177.300 -0.031 0.000 1.182 86 P CA 0.447 63.533 63.100 -0.023 0.000 0.761 86 P CB 0.593 32.282 31.700 -0.018 0.000 0.795 87 A N 2.327 125.123 122.820 -0.041 0.000 3.030 87 A HA 0.378 4.699 4.320 0.002 0.000 0.335 87 A C 0.813 178.354 177.584 -0.071 0.000 1.089 87 A CA -0.186 51.816 52.037 -0.058 0.000 0.807 87 A CB -0.223 18.738 19.000 -0.065 0.000 1.099 87 A HN 0.491 nan 8.150 nan 0.000 0.474 88 T N -2.595 111.922 114.554 -0.060 0.000 3.145 88 T HA 0.217 4.568 4.350 0.002 0.000 0.255 88 T C 1.566 176.225 174.700 -0.068 0.000 1.039 88 T CA 0.884 62.950 62.100 -0.056 0.000 0.928 88 T CB 0.394 69.244 68.868 -0.031 0.000 1.029 88 T HN 0.535 nan 8.240 nan 0.000 0.554 89 G N 2.613 111.355 108.800 -0.097 0.000 2.446 89 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 89 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 89 G C 1.572 176.381 174.900 -0.151 0.000 1.168 89 G CA 0.684 45.724 45.100 -0.100 0.000 0.771 89 G HN 0.548 nan 8.290 nan 0.000 0.551 90 K N -0.060 120.137 120.400 -0.337 0.000 2.026 90 K HA 0.055 4.376 4.320 0.002 0.000 0.208 90 K C 2.461 179.018 176.600 -0.070 0.000 1.048 90 K CA 0.929 56.925 56.287 -0.484 0.000 0.929 90 K CB -0.286 31.747 32.500 -0.779 0.000 0.713 90 K HN 0.307 nan 8.250 nan 0.000 0.439 91 I N 1.645 122.182 120.570 -0.056 0.000 2.145 91 I HA -0.311 3.860 4.170 0.002 0.000 0.244 91 I C 2.285 178.429 176.117 0.046 0.000 1.075 91 I CA 1.386 62.694 61.300 0.013 0.000 1.332 91 I CB -0.185 37.812 38.000 -0.005 0.000 1.033 91 I HN 0.190 nan 8.210 nan 0.000 0.410 92 E N 0.202 120.421 120.200 0.033 0.000 2.216 92 E HA -0.074 4.277 4.350 0.002 0.000 0.192 92 E C 1.382 178.031 176.600 0.081 0.000 0.988 92 E CA 0.793 57.221 56.400 0.046 0.000 0.834 92 E CB -0.216 29.501 29.700 0.028 0.000 0.772 92 E HN 0.603 nan 8.360 nan 0.000 0.479 93 N N 0.224 119.005 118.700 0.135 0.000 2.220 93 N HA -0.021 4.720 4.740 0.002 0.000 0.195 93 N C 1.730 177.386 175.510 0.244 0.000 1.123 93 N CA 0.068 53.232 53.050 0.190 0.000 0.874 93 N CB 0.976 39.615 38.487 0.253 0.000 0.995 93 N HN -0.056 nan 8.380 nan 0.000 0.498 94 V N 1.956 122.050 119.914 0.300 0.000 2.392 94 V HA -0.238 3.883 4.120 0.002 0.000 0.249 94 V C 2.313 178.481 176.094 0.123 0.000 1.059 94 V CA 2.004 64.485 62.300 0.301 0.000 1.051 94 V CB -0.127 31.901 31.823 0.341 0.000 0.658 94 V HN 0.283 nan 8.190 nan 0.000 0.455 95 E N 0.142 120.399 120.200 0.095 0.000 2.028 95 E HA -0.276 4.076 4.350 0.002 0.000 0.191 95 E C 2.189 178.808 176.600 0.032 0.000 0.988 95 E CA 1.589 58.021 56.400 0.053 0.000 0.799 95 E CB -0.312 29.415 29.700 0.046 0.000 0.755 95 E HN 0.901 nan 8.360 nan 0.000 0.447 96 E N 0.460 120.683 120.200 0.038 0.000 2.150 96 E HA -0.193 4.158 4.350 0.002 0.000 0.193 96 E C 2.203 178.802 176.600 -0.002 0.000 0.985 96 E CA 1.153 57.565 56.400 0.020 0.000 0.814 96 E CB -0.377 29.340 29.700 0.028 0.000 0.752 96 E HN 0.377 nan 8.360 nan 0.000 0.466 97 I N 1.451 122.018 120.570 -0.006 0.000 2.315 97 I HA -0.204 3.967 4.170 0.002 0.000 0.248 97 I C 2.247 178.301 176.117 -0.105 0.000 1.117 97 I CA 0.972 62.225 61.300 -0.078 0.000 1.404 97 I CB -0.122 37.790 38.000 -0.147 0.000 1.071 97 I HN 0.123 nan 8.210 nan 0.000 0.419 98 S N 0.313 115.969 115.700 -0.073 0.000 2.402 98 S HA -0.174 4.297 4.470 0.002 0.000 0.229 98 S C 1.532 176.105 174.600 -0.045 0.000 1.021 98 S CA 1.132 59.294 58.200 -0.064 0.000 0.974 98 S CB -0.262 62.922 63.200 -0.028 0.000 0.800 98 S HN 0.425 nan 8.310 nan 0.000 0.484 99 D N 1.512 121.895 120.400 -0.030 0.000 2.144 99 D HA -0.034 4.607 4.640 0.002 0.000 0.199 99 D C 1.783 178.064 176.300 -0.033 0.000 0.984 99 D CA 0.858 54.844 54.000 -0.023 0.000 0.834 99 D CB -0.259 40.533 40.800 -0.013 0.000 0.955 99 D HN 0.387 nan 8.370 nan 0.000 0.465 100 I N 0.392 120.937 120.570 -0.043 0.000 2.233 100 I HA -0.197 3.974 4.170 0.002 0.000 0.243 100 I C 2.403 178.484 176.117 -0.061 0.000 1.093 100 I CA 0.586 61.856 61.300 -0.049 0.000 1.380 100 I CB -0.187 37.781 38.000 -0.053 0.000 1.067 100 I HN -0.049 nan 8.210 nan 0.000 0.413 101 L N -0.062 121.113 121.223 -0.079 0.000 2.131 101 L HA -0.176 4.165 4.340 0.002 0.000 0.210 101 L C 2.322 179.154 176.870 -0.064 0.000 1.092 101 L CA 1.359 56.147 54.840 -0.087 0.000 0.759 101 L CB -0.307 41.684 42.059 -0.114 0.000 0.903 101 L HN 0.303 nan 8.230 nan 0.000 0.435 102 M N -1.323 118.248 119.600 -0.050 0.000 2.561 102 M HA 0.013 4.494 4.480 0.002 0.000 0.238 102 M C 0.881 177.162 176.300 -0.033 0.000 1.131 102 M CA 0.036 55.314 55.300 -0.037 0.000 1.046 102 M CB 0.166 32.749 32.600 -0.028 0.000 1.532 102 M HN 0.022 nan 8.290 nan 0.000 0.497 103 S N 1.059 116.738 115.700 -0.035 0.000 2.481 103 S HA 0.114 4.585 4.470 0.002 0.000 0.276 103 S C 1.076 175.658 174.600 -0.030 0.000 1.247 103 S CA -0.205 57.977 58.200 -0.029 0.000 1.053 103 S CB 0.672 63.855 63.200 -0.028 0.000 0.925 103 S HN 0.322 nan 8.310 nan 0.000 0.491 104 K N 3.929 124.314 120.400 -0.025 0.000 2.063 104 K HA -0.133 4.188 4.320 0.002 0.000 0.208 104 K C 2.244 178.830 176.600 -0.024 0.000 1.048 104 K CA 1.506 57.778 56.287 -0.024 0.000 0.928 104 K CB -0.353 32.136 32.500 -0.018 0.000 0.713 104 K HN 0.763 nan 8.250 nan 0.000 0.442 105 A N 0.932 123.740 122.820 -0.020 0.000 2.131 105 A HA -0.116 4.205 4.320 0.002 0.000 0.220 105 A C 1.865 179.434 177.584 -0.024 0.000 1.158 105 A CA 1.266 53.292 52.037 -0.019 0.000 0.665 105 A CB -0.412 18.578 19.000 -0.015 0.000 0.795 105 A HN 0.200 nan 8.150 nan 0.000 0.460 106 L N -1.147 120.058 121.223 -0.031 0.000 2.554 106 L HA -0.021 4.321 4.340 0.002 0.000 0.225 106 L C 2.288 179.129 176.870 -0.049 0.000 1.104 106 L CA -0.049 54.769 54.840 -0.037 0.000 0.866 106 L CB -0.253 41.782 42.059 -0.040 0.000 1.047 106 L HN 0.275 nan 8.230 nan 0.000 0.468 107 Q N 0.840 120.609 119.800 -0.051 0.000 2.045 107 Q HA -0.264 4.078 4.340 0.002 0.000 0.206 107 Q C 1.848 177.798 176.000 -0.083 0.000 0.991 107 Q CA 1.796 57.557 55.803 -0.070 0.000 0.851 107 Q CB -0.271 28.427 28.738 -0.066 0.000 0.911 107 Q HN 0.573 nan 8.270 nan 0.000 0.418 108 E N 0.649 120.812 120.200 -0.061 0.000 2.051 108 E HA -0.145 4.207 4.350 0.002 0.000 0.192 108 E C 2.175 178.741 176.600 -0.057 0.000 0.991 108 E CA 1.524 57.892 56.400 -0.054 0.000 0.799 108 E CB -0.029 29.660 29.700 -0.019 0.000 0.748 108 E HN 0.420 nan 8.360 nan 0.000 0.449 109 S N 0.760 116.433 115.700 -0.045 0.000 2.406 109 S HA -0.083 4.389 4.470 0.002 0.000 0.228 109 S C 2.117 176.683 174.600 -0.055 0.000 1.020 109 S CA 0.461 58.637 58.200 -0.039 0.000 0.965 109 S CB -0.451 62.733 63.200 -0.026 0.000 0.798 109 S HN 0.131 nan 8.310 nan 0.000 0.488 110 L N 0.806 121.986 121.223 -0.072 0.000 1.989 110 L HA -0.069 4.273 4.340 0.002 0.000 0.211 110 L C 2.737 179.535 176.870 -0.121 0.000 1.071 110 L CA 1.483 56.271 54.840 -0.087 0.000 0.749 110 L CB -0.660 41.343 42.059 -0.094 0.000 0.890 110 L HN 0.310 nan 8.230 nan 0.000 0.431 111 L N -0.604 120.511 121.223 -0.179 0.000 2.046 111 L HA -0.243 4.098 4.340 0.002 0.000 0.208 111 L C 2.231 178.921 176.870 -0.300 0.000 1.077 111 L CA 1.098 55.733 54.840 -0.341 0.000 0.747 111 L CB -0.647 41.129 42.059 -0.472 0.000 0.896 111 L HN 0.294 nan 8.230 nan 0.000 0.432 112 D N 0.114 120.438 120.400 -0.128 0.000 2.178 112 D HA -0.200 4.442 4.640 0.002 0.000 0.201 112 D C 1.786 178.112 176.300 0.043 0.000 0.980 112 D CA 1.306 55.323 54.000 0.028 0.000 0.842 112 D CB -0.026 40.788 40.800 0.024 0.000 0.948 112 D HN 0.590 nan 8.370 nan 0.000 0.472 113 E N -0.449 119.748 120.200 -0.005 0.000 2.465 113 E HA 0.211 4.562 4.350 0.002 0.000 0.191 113 E C 0.927 177.529 176.600 0.003 0.000 1.053 113 E CA 0.466 56.867 56.400 0.001 0.000 0.869 113 E CB -0.051 29.641 29.700 -0.013 0.000 0.977 113 E HN 0.079 nan 8.360 nan 0.000 0.483 114 G N 1.644 110.449 108.800 0.009 0.000 2.149 114 G HA2 -0.294 3.668 3.960 0.002 0.000 0.235 114 G HA3 -0.294 3.668 3.960 0.002 0.000 0.235 114 G C 0.551 175.440 174.900 -0.018 0.000 1.018 114 G CA 0.226 45.338 45.100 0.020 0.000 0.728 114 G HN 0.387 nan 8.290 nan 0.000 0.508 115 I N 0.354 120.891 120.570 -0.056 0.000 2.423 115 I HA -0.071 4.101 4.170 0.002 0.000 0.254 115 I C 2.573 178.647 176.117 -0.073 0.000 1.151 115 I CA 1.486 62.740 61.300 -0.075 0.000 1.421 115 I CB -0.141 37.797 38.000 -0.103 0.000 1.079 115 I HN 0.449 nan 8.210 nan 0.000 0.431 116 L N -0.163 121.022 121.223 -0.063 0.000 2.187 116 L HA -0.249 4.093 4.340 0.002 0.000 0.213 116 L C 1.950 178.813 176.870 -0.012 0.000 1.100 116 L CA 1.220 56.033 54.840 -0.043 0.000 0.765 116 L CB -0.940 41.089 42.059 -0.049 0.000 0.904 116 L HN 0.251 nan 8.230 nan 0.000 0.437 117 D N -0.108 120.292 120.400 0.000 0.000 2.117 117 D HA -0.158 4.483 4.640 0.002 0.000 0.198 117 D C 2.144 178.468 176.300 0.040 0.000 0.982 117 D CA 1.007 55.022 54.000 0.024 0.000 0.828 117 D CB -0.006 40.810 40.800 0.027 0.000 0.967 117 D HN 0.253 nan 8.370 nan 0.000 0.464 118 E N 0.296 120.504 120.200 0.012 0.000 2.072 118 E HA -0.010 4.341 4.350 0.002 0.000 0.190 118 E C 2.268 178.859 176.600 -0.015 0.000 0.982 118 E CA 0.251 56.664 56.400 0.022 0.000 0.803 118 E CB -0.197 29.467 29.700 -0.059 0.000 0.755 118 E HN 0.318 nan 8.360 nan 0.000 0.453 119 I N 0.901 121.419 120.570 -0.086 0.000 2.226 119 I HA -0.310 3.861 4.170 0.002 0.000 0.245 119 I C 2.413 178.571 176.117 0.067 0.000 1.100 119 I CA 1.195 62.453 61.300 -0.068 0.000 1.374 119 I CB -0.267 37.689 38.000 -0.073 0.000 1.057 119 I HN 0.078 nan 8.210 nan 0.000 0.413 120 K N 1.306 121.747 120.400 0.069 0.000 2.009 120 K HA -0.192 4.130 4.320 0.002 0.000 0.210 120 K C 2.160 178.846 176.600 0.143 0.000 1.049 120 K CA 1.876 58.218 56.287 0.092 0.000 0.929 120 K CB -0.498 32.046 32.500 0.072 0.000 0.714 120 K HN 0.370 nan 8.250 nan 0.000 0.440 121 G N 0.237 109.142 108.800 0.173 0.000 2.440 121 G HA2 -0.247 3.714 3.960 0.002 0.000 0.218 121 G HA3 -0.247 3.714 3.960 0.002 0.000 0.218 121 G C 0.925 175.986 174.900 0.268 0.000 1.154 121 G CA 0.828 46.049 45.100 0.201 0.000 0.767 121 G HN 0.420 nan 8.290 nan 0.000 0.552 122 W N 0.525 121.848 121.300 0.038 0.000 2.392 122 W HA 0.187 4.848 4.660 0.001 0.000 0.279 122 W C 2.375 178.937 176.519 0.072 0.000 1.225 122 W CA 0.339 57.712 57.345 0.047 0.000 1.233 122 W CB -0.298 29.185 29.460 0.037 0.000 1.122 122 W HN 0.123 nan 8.180 nan 0.000 0.561 123 L N -0.699 120.696 121.223 0.287 0.000 2.446 123 L HA 0.079 4.420 4.340 0.002 0.000 0.219 123 L C 0.952 177.996 176.870 0.290 0.000 1.116 123 L CA 0.301 55.285 54.840 0.239 0.000 0.844 123 L CB -0.398 41.674 42.059 0.021 0.000 0.970 123 L HN -0.210 nan 8.230 nan 0.000 0.457 124 E N 0.608 120.929 120.200 0.202 0.000 2.392 124 E HA 0.134 4.486 4.350 0.002 0.000 0.259 124 E C -2.138 174.538 176.600 0.127 0.000 1.108 124 E CA -1.998 54.499 56.400 0.161 0.000 0.916 124 E CB 0.358 30.118 29.700 0.100 0.000 0.989 124 E HN -0.085 nan 8.360 nan 0.000 0.432 125 P HA -0.073 nan 4.420 nan 0.000 0.266 125 P C -0.573 176.737 177.300 0.018 0.000 1.193 125 P CA 0.474 63.596 63.100 0.037 0.000 0.770 125 P CB 0.388 32.075 31.700 -0.020 0.000 0.836 126 L N 4.679 125.906 121.223 0.006 0.000 2.475 126 L HA 0.189 4.531 4.340 0.002 0.000 0.253 126 L C -1.165 175.696 176.870 -0.015 0.000 1.198 126 L CA -1.746 53.087 54.840 -0.013 0.000 0.814 126 L CB -0.163 41.883 42.059 -0.022 0.000 1.134 126 L HN 0.274 nan 8.230 nan 0.000 0.478 127 P HA -0.150 nan 4.420 nan 0.000 0.219 127 P C 0.504 177.795 177.300 -0.015 0.000 1.146 127 P CA 1.062 64.152 63.100 -0.017 0.000 0.808 127 P CB -0.039 31.651 31.700 -0.018 0.000 0.779 128 D N -0.953 119.438 120.400 -0.015 0.000 2.336 128 D HA -0.036 4.606 4.640 0.002 0.000 0.229 128 D C 0.487 176.780 176.300 -0.012 0.000 1.061 128 D CA -0.010 53.983 54.000 -0.013 0.000 0.875 128 D CB -0.575 40.218 40.800 -0.013 0.000 0.904 128 D HN 0.064 nan 8.370 nan 0.000 0.525 129 K N -1.129 119.263 120.400 -0.013 0.000 3.553 129 K HA -0.179 4.143 4.320 0.002 0.000 0.303 129 K C 0.253 176.850 176.600 -0.005 0.000 1.327 129 K CA 0.975 57.253 56.287 -0.014 0.000 0.983 129 K CB -2.120 30.372 32.500 -0.015 0.000 1.275 129 K HN 0.441 nan 8.250 nan 0.000 0.453 130 S N 0.403 116.101 115.700 -0.005 0.000 2.600 130 S HA 0.505 4.976 4.470 0.002 0.000 0.265 130 S C 0.551 175.154 174.600 0.006 0.000 1.325 130 S CA -0.820 57.379 58.200 -0.001 0.000 1.002 130 S CB 0.845 64.040 63.200 -0.007 0.000 0.921 130 S HN 0.100 nan 8.310 nan 0.000 0.554 131 M N 1.820 121.423 119.600 0.006 0.000 2.359 131 M HA 0.468 4.949 4.480 0.002 0.000 0.322 131 M C -2.350 173.964 176.300 0.022 0.000 1.166 131 M CA -2.716 52.596 55.300 0.020 0.000 1.067 131 M CB -0.237 32.349 32.600 -0.024 0.000 1.523 131 M HN 0.512 nan 8.290 nan 0.000 0.467 132 P HA -0.010 nan 4.420 nan 0.000 0.268 132 P C -0.172 177.155 177.300 0.045 0.000 1.208 132 P CA -0.162 62.966 63.100 0.046 0.000 0.777 132 P CB 0.196 31.951 31.700 0.092 0.000 0.875 133 N N 2.097 120.812 118.700 0.025 0.000 2.292 133 N HA -0.101 4.640 4.740 0.002 0.000 0.242 133 N C 1.273 176.812 175.510 0.048 0.000 1.243 133 N CA 0.075 53.140 53.050 0.024 0.000 0.851 133 N CB 0.398 38.895 38.487 0.016 0.000 1.093 133 N HN 0.407 nan 8.380 nan 0.000 0.450 134 I N 3.161 123.751 120.570 0.034 0.000 2.264 134 I HA -0.280 3.892 4.170 0.002 0.000 0.248 134 I C 1.962 178.117 176.117 0.063 0.000 1.111 134 I CA 1.387 62.712 61.300 0.040 0.000 1.382 134 I CB 0.039 38.048 38.000 0.016 0.000 1.060 134 I HN 0.625 nan 8.210 nan 0.000 0.418 135 K N 0.524 120.958 120.400 0.058 0.000 2.097 135 K HA -0.160 4.162 4.320 0.002 0.000 0.206 135 K C 1.976 178.634 176.600 0.097 0.000 1.049 135 K CA 1.538 57.864 56.287 0.066 0.000 0.933 135 K CB -0.204 32.330 32.500 0.056 0.000 0.717 135 K HN 0.404 nan 8.250 nan 0.000 0.442 136 I N 1.090 121.732 120.570 0.121 0.000 2.179 136 I HA -0.273 3.899 4.170 0.002 0.000 0.242 136 I C 2.463 178.692 176.117 0.186 0.000 1.088 136 I CA 1.277 62.685 61.300 0.179 0.000 1.357 136 I CB -0.281 37.838 38.000 0.198 0.000 1.051 136 I HN 0.120 nan 8.210 nan 0.000 0.409 137 R N 1.077 121.695 120.500 0.197 0.000 2.083 137 R HA -0.171 4.170 4.340 0.002 0.000 0.237 137 R C 2.308 178.714 176.300 0.178 0.000 1.137 137 R CA 1.397 57.664 56.100 0.278 0.000 0.951 137 R CB -0.425 30.067 30.300 0.320 0.000 0.851 137 R HN 0.399 nan 8.270 nan 0.000 0.434 138 K N 0.386 120.858 120.400 0.121 0.000 2.025 138 K HA -0.078 4.243 4.320 0.002 0.000 0.207 138 K C 2.285 178.920 176.600 0.057 0.000 1.049 138 K CA 1.087 57.420 56.287 0.076 0.000 0.933 138 K CB -0.110 32.422 32.500 0.054 0.000 0.714 138 K HN 0.119 nan 8.250 nan 0.000 0.438 139 R N 0.761 121.301 120.500 0.066 0.000 2.081 139 R HA -0.048 4.294 4.340 0.002 0.000 0.235 139 R C 2.340 178.662 176.300 0.037 0.000 1.131 139 R CA 1.112 57.241 56.100 0.049 0.000 0.960 139 R CB -0.272 30.066 30.300 0.063 0.000 0.856 139 R HN 0.174 nan 8.270 nan 0.000 0.436 140 L N 0.457 121.714 121.223 0.057 0.000 2.156 140 L HA -0.112 4.229 4.340 0.002 0.000 0.208 140 L C 2.311 179.184 176.870 0.005 0.000 1.095 140 L CA 0.760 55.617 54.840 0.029 0.000 0.770 140 L CB -0.313 41.783 42.059 0.061 0.000 0.914 140 L HN 0.207 nan 8.230 nan 0.000 0.439 141 L N -0.160 121.064 121.223 0.001 0.000 2.042 141 L HA -0.276 4.065 4.340 0.002 0.000 0.210 141 L C 2.229 179.076 176.870 -0.038 0.000 1.076 141 L CA 1.528 56.345 54.840 -0.039 0.000 0.749 141 L CB -0.524 41.517 42.059 -0.031 0.000 0.893 141 L HN 0.300 nan 8.230 nan 0.000 0.432 142 D N -0.337 120.053 120.400 -0.016 0.000 2.097 142 D HA -0.157 4.484 4.640 0.002 0.000 0.195 142 D C 2.159 178.452 176.300 -0.012 0.000 0.989 142 D CA 1.069 55.059 54.000 -0.016 0.000 0.827 142 D CB 0.097 40.894 40.800 -0.006 0.000 0.966 142 D HN -0.004 nan 8.370 nan 0.000 0.456 143 V N 0.595 120.504 119.914 -0.009 0.000 2.252 143 V HA -0.283 3.839 4.120 0.002 0.000 0.249 143 V C 2.714 178.816 176.094 0.013 0.000 1.056 143 V CA 1.601 63.895 62.300 -0.010 0.000 1.022 143 V CB -0.627 31.179 31.823 -0.028 0.000 0.641 143 V HN 0.327 nan 8.190 nan 0.000 0.445 144 L N -0.249 120.995 121.223 0.035 0.000 2.042 144 L HA -0.251 4.091 4.340 0.002 0.000 0.210 144 L C 2.628 179.567 176.870 0.116 0.000 1.076 144 L CA 2.177 57.092 54.840 0.124 0.000 0.749 144 L CB -0.662 41.497 42.059 0.166 0.000 0.893 144 L HN 0.356 nan 8.230 nan 0.000 0.432 145 K N -0.468 119.931 120.400 -0.002 0.000 2.103 145 K HA -0.177 4.144 4.320 0.002 0.000 0.207 145 K C 1.947 178.557 176.600 0.016 0.000 1.048 145 K CA 1.816 58.084 56.287 -0.032 0.000 0.930 145 K CB -0.010 32.448 32.500 -0.070 0.000 0.716 145 K HN 0.223 nan 8.250 nan 0.000 0.444 146 T N 1.366 115.928 114.554 0.013 0.000 2.812 146 T HA 0.002 4.353 4.350 0.002 0.000 0.264 146 T C 0.831 175.538 174.700 0.011 0.000 1.042 146 T CA 0.736 62.840 62.100 0.006 0.000 1.140 146 T CB -0.034 68.830 68.868 -0.005 0.000 0.870 146 T HN 0.187 nan 8.240 nan 0.000 0.445 147 M N 1.700 121.313 119.600 0.021 0.000 2.248 147 M HA 0.130 4.611 4.480 0.002 0.000 0.337 147 M C 0.093 176.391 176.300 -0.004 0.000 1.121 147 M CA 0.503 55.800 55.300 -0.004 0.000 1.155 147 M CB 0.378 32.970 32.600 -0.014 0.000 1.514 147 M HN -0.135 nan 8.290 nan 0.000 0.452 148 K N 3.642 124.002 120.400 -0.068 0.000 2.250 148 K HA 0.472 4.793 4.320 0.002 0.000 0.280 148 K C -1.060 175.395 176.600 -0.241 0.000 1.098 148 K CA -0.004 56.205 56.287 -0.130 0.000 0.916 148 K CB 0.232 32.642 32.500 -0.150 0.000 1.209 148 K HN 0.515 nan 8.250 nan 0.000 0.461 149 I N 2.820 123.259 120.570 -0.218 0.000 2.378 149 I HA 0.200 4.372 4.170 0.002 0.000 0.291 149 I C -0.017 175.914 176.117 -0.310 0.000 0.992 149 I CA -0.789 60.347 61.300 -0.273 0.000 1.154 149 I CB 1.204 39.046 38.000 -0.263 0.000 1.315 149 I HN 0.528 nan 8.210 nan 0.000 0.448 150 H N 4.420 123.450 119.070 -0.066 0.000 2.505 150 H HA 0.181 4.739 4.556 0.002 0.000 0.355 150 H C 0.930 176.185 175.328 -0.122 0.000 1.179 150 H CA -0.685 55.326 56.048 -0.062 0.000 1.343 150 H CB 1.234 30.994 29.762 -0.004 0.000 1.501 150 H HN 0.519 nan 8.280 nan 0.000 0.569 151 K N 1.122 121.526 120.400 0.007 0.000 2.103 151 K HA -0.214 4.107 4.320 0.002 0.000 0.207 151 K C 0.878 177.403 176.600 -0.125 0.000 1.048 151 K CA 1.969 58.183 56.287 -0.121 0.000 0.930 151 K CB -0.020 32.397 32.500 -0.137 0.000 0.716 151 K HN 0.521 nan 8.250 nan 0.000 0.444 152 E N 0.673 120.814 120.200 -0.097 0.000 2.106 152 E HA -0.123 4.229 4.350 0.002 0.000 0.192 152 E C 2.064 178.546 176.600 -0.198 0.000 0.984 152 E CA 1.087 57.391 56.400 -0.159 0.000 0.806 152 E CB -0.209 29.376 29.700 -0.191 0.000 0.750 152 E HN 0.428 nan 8.360 nan 0.000 0.458 153 H N 0.015 119.024 119.070 -0.102 0.000 2.421 153 H HA -0.023 4.534 4.556 0.002 0.000 0.298 153 H C 2.091 177.309 175.328 -0.183 0.000 1.087 153 H CA 1.016 56.990 56.048 -0.123 0.000 1.330 153 H CB -0.038 29.654 29.762 -0.116 0.000 1.388 153 H HN 0.176 nan 8.280 nan 0.000 0.526 154 L N -0.136 120.992 121.223 -0.159 0.000 2.056 154 L HA -0.147 4.195 4.340 0.002 0.000 0.207 154 L C 2.679 179.457 176.870 -0.154 0.000 1.078 154 L CA 0.647 55.323 54.840 -0.273 0.000 0.749 154 L CB -0.413 41.385 42.059 -0.436 0.000 0.901 154 L HN 0.044 nan 8.230 nan 0.000 0.433 155 V N -0.076 119.759 119.914 -0.132 0.000 2.261 155 V HA -0.292 3.829 4.120 0.002 0.000 0.246 155 V C 2.752 178.803 176.094 -0.073 0.000 1.047 155 V CA 2.470 64.712 62.300 -0.095 0.000 1.015 155 V CB -1.176 30.588 31.823 -0.100 0.000 0.642 155 V HN 0.675 nan 8.190 nan 0.000 0.446 156 T N -0.996 113.507 114.554 -0.084 0.000 2.867 156 T HA -0.152 4.199 4.350 0.002 0.000 0.268 156 T C 1.921 176.604 174.700 -0.030 0.000 1.057 156 T CA 1.628 63.690 62.100 -0.062 0.000 1.136 156 T CB -0.464 68.352 68.868 -0.086 0.000 0.874 156 T HN 0.613 nan 8.240 nan 0.000 0.466 157 S N 0.841 116.526 115.700 -0.025 0.000 2.446 157 S HA 0.356 4.828 4.470 0.002 0.000 0.225 157 S C 2.173 176.772 174.600 -0.001 0.000 1.016 157 S CA 0.685 58.881 58.200 -0.006 0.000 0.943 157 S CB -0.908 62.286 63.200 -0.009 0.000 0.786 157 S HN 1.298 nan 8.310 nan 0.000 0.508 158 G N 0.511 109.305 108.800 -0.010 0.000 2.162 158 G HA2 -0.300 3.662 3.960 0.002 0.000 0.260 158 G HA3 -0.300 3.662 3.960 0.002 0.000 0.260 158 G C 0.741 175.669 174.900 0.045 0.000 0.976 158 G CA 0.462 45.573 45.100 0.018 0.000 0.655 158 G HN 0.903 nan 8.290 nan 0.000 0.533 159 V N 0.950 120.880 119.914 0.027 0.000 2.720 159 V HA 0.115 4.236 4.120 0.002 0.000 0.256 159 V C 2.718 178.922 176.094 0.183 0.000 1.082 159 V CA 2.921 65.267 62.300 0.078 0.000 1.101 159 V CB -0.588 31.265 31.823 0.051 0.000 0.693 159 V HN 0.821 nan 8.190 nan 0.000 0.479 160 G N -0.463 108.439 108.800 0.171 0.000 2.432 160 G HA2 -0.254 3.708 3.960 0.002 0.000 0.219 160 G HA3 -0.254 3.708 3.960 0.002 0.000 0.219 160 G C 1.607 176.683 174.900 0.293 0.000 1.135 160 G CA 0.914 46.208 45.100 0.323 0.000 0.767 160 G HN 0.539 nan 8.290 nan 0.000 0.550 161 K N -0.522 120.007 120.400 0.215 0.000 2.057 161 K HA 0.026 4.347 4.320 0.002 0.000 0.206 161 K C 2.297 179.073 176.600 0.293 0.000 1.050 161 K CA 0.912 57.347 56.287 0.246 0.000 0.935 161 K CB -0.157 32.440 32.500 0.161 0.000 0.715 161 K HN 0.317 nan 8.250 nan 0.000 0.439 162 I N 0.750 121.452 120.570 0.219 0.000 2.353 162 I HA -0.187 3.985 4.170 0.002 0.000 0.248 162 I C 1.803 178.024 176.117 0.174 0.000 1.119 162 I CA 1.009 62.443 61.300 0.225 0.000 1.417 162 I CB 0.121 38.200 38.000 0.131 0.000 1.078 162 I HN -0.149 nan 8.210 nan 0.000 0.421 163 V N 0.019 119.998 119.914 0.108 0.000 2.358 163 V HA -0.322 3.799 4.120 0.002 0.000 0.246 163 V C 2.289 178.483 176.094 0.166 0.000 1.047 163 V CA 2.287 64.604 62.300 0.028 0.000 1.035 163 V CB -1.086 30.774 31.823 0.062 0.000 0.658 163 V HN 0.579 nan 8.190 nan 0.000 0.452 164 Y N -0.018 120.375 120.300 0.155 0.000 2.128 164 Y HA -0.343 4.209 4.550 0.002 0.000 0.284 164 Y C 2.318 178.330 175.900 0.187 0.000 1.154 164 Y CA 2.241 60.433 58.100 0.154 0.000 1.149 164 Y CB -0.334 38.224 38.460 0.164 0.000 0.976 164 Y HN 0.269 nan 8.280 nan 0.000 0.505 165 F N -0.087 119.879 119.950 0.026 0.000 2.095 165 F HA -0.310 4.218 4.527 0.002 0.000 0.298 165 F C 1.787 177.616 175.800 0.048 0.000 1.104 165 F CA 1.684 59.674 58.000 -0.017 0.000 1.232 165 F CB -1.049 38.031 39.000 0.133 0.000 0.987 165 F HN 0.108 nan 8.300 nan 0.000 0.475 166 Y N 0.600 120.772 120.300 -0.214 0.000 2.256 166 Y HA -0.199 4.352 4.550 0.002 0.000 0.288 166 Y C 3.035 178.738 175.900 -0.329 0.000 1.155 166 Y CA 1.200 59.131 58.100 -0.280 0.000 1.203 166 Y CB -1.476 36.943 38.460 -0.070 0.000 0.980 166 Y HN 0.271 nan 8.280 nan 0.000 0.530 167 S N -0.008 115.613 115.700 -0.131 0.000 2.453 167 S HA -0.103 4.368 4.470 0.002 0.000 0.231 167 S C 1.528 175.967 174.600 -0.267 0.000 1.005 167 S CA 1.223 59.325 58.200 -0.164 0.000 0.949 167 S CB -0.977 62.171 63.200 -0.086 0.000 0.774 167 S HN 0.589 nan 8.310 nan 0.000 0.510 168 I N -1.843 118.466 120.570 -0.435 0.000 4.154 168 I HA 0.416 4.587 4.170 0.002 0.000 0.334 168 I C 0.092 175.970 176.117 -0.399 0.000 1.371 168 I CA -0.675 60.397 61.300 -0.380 0.000 1.110 168 I CB -0.235 37.505 38.000 -0.433 0.000 1.085 168 I HN -0.007 nan 8.210 nan 0.000 0.398 169 N N 4.519 122.866 118.700 -0.588 0.000 2.406 169 N HA 0.162 4.903 4.740 0.002 0.000 0.265 169 N C -1.286 174.034 175.510 -0.317 0.000 1.203 169 N CA -2.166 50.512 53.050 -0.620 0.000 0.945 169 N CB 0.811 38.696 38.487 -1.003 0.000 1.165 169 N HN 0.114 nan 8.380 nan 0.000 0.485 170 P HA -0.104 nan 4.420 nan 0.000 0.226 170 P C 0.241 177.477 177.300 -0.108 0.000 1.153 170 P CA 1.121 64.147 63.100 -0.123 0.000 0.777 170 P CB 0.373 32.026 31.700 -0.077 0.000 0.794 171 K N -0.446 119.885 120.400 -0.114 0.000 2.487 171 K HA 0.020 4.341 4.320 0.002 0.000 0.192 171 K C 0.885 177.416 176.600 -0.116 0.000 1.027 171 K CA 0.063 56.297 56.287 -0.089 0.000 1.054 171 K CB 0.064 32.530 32.500 -0.056 0.000 0.824 171 K HN 0.107 nan 8.250 nan 0.000 0.510 172 E N 1.579 121.678 120.200 -0.169 0.000 2.349 172 E HA 0.031 4.382 4.350 0.002 0.000 0.262 172 E C -0.404 176.123 176.600 -0.122 0.000 1.088 172 E CA -0.398 55.892 56.400 -0.185 0.000 0.899 172 E CB 0.839 30.373 29.700 -0.277 0.000 1.044 172 E HN 0.086 nan 8.360 nan 0.000 0.420 173 S N 2.479 118.121 115.700 -0.098 0.000 2.593 173 S HA 0.113 4.584 4.470 0.002 0.000 0.269 173 S C 0.819 175.383 174.600 -0.059 0.000 1.334 173 S CA -0.177 57.985 58.200 -0.063 0.000 1.015 173 S CB 0.941 64.115 63.200 -0.043 0.000 0.912 173 S HN 0.582 nan 8.310 nan 0.000 0.541 174 K N 1.146 121.518 120.400 -0.046 0.000 2.063 174 K HA -0.138 4.183 4.320 0.002 0.000 0.208 174 K C 2.050 178.629 176.600 -0.034 0.000 1.048 174 K CA 2.005 58.267 56.287 -0.042 0.000 0.928 174 K CB -0.227 32.253 32.500 -0.033 0.000 0.713 174 K HN 0.681 nan 8.250 nan 0.000 0.442 175 E N 0.181 120.366 120.200 -0.025 0.000 2.072 175 E HA -0.121 4.230 4.350 0.002 0.000 0.191 175 E C 1.961 178.555 176.600 -0.010 0.000 0.985 175 E CA 0.842 57.232 56.400 -0.016 0.000 0.801 175 E CB -0.132 29.562 29.700 -0.010 0.000 0.750 175 E HN -0.006 nan 8.360 nan 0.000 0.452 176 V N 0.740 120.651 119.914 -0.006 0.000 2.358 176 V HA -0.224 3.897 4.120 0.002 0.000 0.246 176 V C 2.397 178.502 176.094 0.019 0.000 1.047 176 V CA 1.934 64.249 62.300 0.025 0.000 1.035 176 V CB -0.391 31.448 31.823 0.028 0.000 0.658 176 V HN 0.171 nan 8.190 nan 0.000 0.452 177 R N 0.269 120.753 120.500 -0.027 0.000 2.075 177 R HA -0.131 4.210 4.340 0.002 0.000 0.232 177 R C 2.277 178.554 176.300 -0.038 0.000 1.126 177 R CA 1.592 57.663 56.100 -0.049 0.000 0.963 177 R CB -0.434 29.812 30.300 -0.090 0.000 0.858 177 R HN 0.474 nan 8.270 nan 0.000 0.435 178 A N -0.041 122.759 122.820 -0.034 0.000 1.933 178 A HA -0.115 4.206 4.320 0.002 0.000 0.218 178 A C 2.160 179.722 177.584 -0.037 0.000 1.175 178 A CA 1.841 53.858 52.037 -0.033 0.000 0.628 178 A CB -0.462 18.521 19.000 -0.028 0.000 0.814 178 A HN 0.419 nan 8.150 nan 0.000 0.444 179 S N -0.137 115.544 115.700 -0.032 0.000 2.368 179 S HA -0.005 4.467 4.470 0.002 0.000 0.224 179 S C 2.290 176.844 174.600 -0.078 0.000 1.029 179 S CA 1.094 59.265 58.200 -0.048 0.000 0.988 179 S CB -0.412 62.770 63.200 -0.030 0.000 0.838 179 S HN 0.787 nan 8.310 nan 0.000 0.462 180 A N 1.643 124.435 122.820 -0.047 0.000 1.898 180 A HA -0.099 4.222 4.320 0.002 0.000 0.216 180 A C 2.021 179.557 177.584 -0.081 0.000 1.181 180 A CA 1.685 53.682 52.037 -0.068 0.000 0.620 180 A CB -0.476 18.536 19.000 0.021 0.000 0.819 180 A HN 0.451 nan 8.150 nan 0.000 0.442 181 K N -0.315 120.055 120.400 -0.050 0.000 2.057 181 K HA -0.088 4.233 4.320 0.002 0.000 0.207 181 K C 2.093 178.660 176.600 -0.054 0.000 1.049 181 K CA 1.207 57.477 56.287 -0.029 0.000 0.931 181 K CB -0.302 32.186 32.500 -0.020 0.000 0.714 181 K HN 0.375 nan 8.250 nan 0.000 0.440 182 A N 0.823 123.594 122.820 -0.081 0.000 1.969 182 A HA -0.115 4.206 4.320 0.002 0.000 0.218 182 A C 1.945 179.422 177.584 -0.179 0.000 1.169 182 A CA 0.962 52.941 52.037 -0.096 0.000 0.635 182 A CB -0.404 18.547 19.000 -0.082 0.000 0.810 182 A HN 0.335 nan 8.150 nan 0.000 0.445 183 L N -0.273 120.781 121.223 -0.281 0.000 2.072 183 L HA -0.063 4.279 4.340 0.002 0.000 0.205 183 L C 2.455 178.985 176.870 -0.566 0.000 1.079 183 L CA 1.593 56.081 54.840 -0.587 0.000 0.752 183 L CB -0.535 41.088 42.059 -0.727 0.000 0.906 183 L HN 0.169 nan 8.230 nan 0.000 0.436 184 V N -0.448 119.322 119.914 -0.241 0.000 2.287 184 V HA -0.347 3.774 4.120 0.002 0.000 0.248 184 V C 2.549 178.674 176.094 0.052 0.000 1.053 184 V CA 1.994 64.294 62.300 0.000 0.000 1.027 184 V CB -0.689 31.213 31.823 0.131 0.000 0.646 184 V HN 0.539 nan 8.190 nan 0.000 0.447 185 Q N -0.184 119.622 119.800 0.010 0.000 2.050 185 Q HA -0.272 4.069 4.340 0.002 0.000 0.202 185 Q C 2.429 178.464 176.000 0.057 0.000 0.980 185 Q CA 1.904 57.733 55.803 0.044 0.000 0.840 185 Q CB -0.292 28.455 28.738 0.016 0.000 0.898 185 Q HN 0.595 nan 8.270 nan 0.000 0.424 186 K N 0.124 120.512 120.400 -0.020 0.000 2.002 186 K HA -0.182 4.139 4.320 0.002 0.000 0.209 186 K C 1.814 178.526 176.600 0.187 0.000 1.048 186 K CA 1.381 57.680 56.287 0.019 0.000 0.930 186 K CB -0.061 32.381 32.500 -0.097 0.000 0.714 186 K HN 0.230 nan 8.250 nan 0.000 0.438 187 W N 1.338 122.661 121.300 0.038 0.000 2.363 187 W HA -0.084 4.577 4.660 0.002 0.000 0.296 187 W C 2.259 178.804 176.519 0.045 0.000 1.212 187 W CA 1.198 58.560 57.345 0.029 0.000 1.260 187 W CB -1.296 28.178 29.460 0.023 0.000 1.131 187 W HN 0.171 nan 8.180 nan 0.000 0.530 188 T N 0.332 115.082 114.554 0.325 0.000 2.746 188 T HA -0.217 4.134 4.350 0.002 0.000 0.267 188 T C 1.447 176.346 174.700 0.332 0.000 1.039 188 T CA 1.858 64.152 62.100 0.324 0.000 1.142 188 T CB -0.533 68.512 68.868 0.295 0.000 0.866 188 T HN 0.287 nan 8.240 nan 0.000 0.444 189 N N 0.707 119.549 118.700 0.236 0.000 2.223 189 N HA -0.090 4.651 4.740 0.002 0.000 0.185 189 N C 1.874 177.482 175.510 0.164 0.000 1.016 189 N CA 0.924 54.091 53.050 0.194 0.000 0.863 189 N CB -0.040 38.527 38.487 0.133 0.000 0.983 189 N HN 0.551 nan 8.380 nan 0.000 0.429 190 E N 0.305 120.595 120.200 0.151 0.000 2.158 190 E HA -0.043 4.308 4.350 0.002 0.000 0.191 190 E C 1.866 178.474 176.600 0.013 0.000 0.982 190 E CA 0.460 56.919 56.400 0.100 0.000 0.823 190 E CB 0.187 29.961 29.700 0.124 0.000 0.766 190 E HN 0.136 nan 8.360 nan 0.000 0.468 191 V N 1.011 120.884 119.914 -0.067 0.000 2.358 191 V HA -0.165 3.956 4.120 0.002 0.000 0.246 191 V C 0.876 176.691 176.094 -0.465 0.000 1.047 191 V CA 1.437 63.522 62.300 -0.359 0.000 1.035 191 V CB -0.289 31.143 31.823 -0.653 0.000 0.658 191 V HN 0.042 nan 8.190 nan 0.000 0.452 192 F N 0.000 119.973 119.950 0.038 0.000 2.286 192 F HA 0.000 4.528 4.527 0.002 0.000 0.279 192 F CA 0.000 58.015 58.000 0.026 0.000 1.383 192 F CB 0.000 39.014 39.000 0.024 0.000 1.145 192 F HN 0.000 nan 8.300 nan 0.000 0.574