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 2w0d_1_B DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHAIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGH 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 106 G C 0.000 174.830 174.900 -0.117 0.000 0.946 106 G CA 0.000 45.037 45.100 -0.106 0.000 0.502 107 P HA 0.330 nan 4.420 nan 0.000 0.256 107 P C 0.051 177.235 177.300 -0.193 0.000 1.173 107 P CA 0.264 63.254 63.100 -0.184 0.000 0.768 107 P CB 0.864 32.440 31.700 -0.206 0.000 0.758 108 V N -0.141 119.665 119.914 -0.181 0.000 3.001 108 V HA 0.536 4.649 4.120 -0.012 0.000 0.314 108 V C -0.307 175.750 176.094 -0.062 0.000 1.099 108 V CA -1.587 60.641 62.300 -0.120 0.000 0.989 108 V CB 1.362 33.061 31.823 -0.207 0.000 1.040 108 V HN 0.466 nan 8.190 nan 0.000 0.434 109 W N 1.790 123.232 121.300 0.235 0.000 2.210 109 W HA 0.469 5.122 4.660 -0.012 0.000 0.330 109 W C 1.288 177.889 176.519 0.136 0.000 1.334 109 W CA -0.592 56.856 57.345 0.172 0.000 1.227 109 W CB 0.624 30.182 29.460 0.164 0.000 1.178 109 W HN 0.489 nan 8.180 nan 0.000 0.560 110 R N 2.980 123.650 120.500 0.285 0.000 2.480 110 R HA 0.099 4.432 4.340 -0.012 0.000 0.277 110 R C -0.258 176.083 176.300 0.069 0.000 1.008 110 R CA 0.001 56.178 56.100 0.128 0.000 1.090 110 R CB -0.675 29.664 30.300 0.066 0.000 1.234 110 R HN 0.537 nan 8.270 nan 0.000 0.549 111 K N -1.714 118.751 120.400 0.109 0.000 2.512 111 K HA 0.360 4.673 4.320 -0.012 0.000 0.263 111 K C -0.331 176.261 176.600 -0.013 0.000 0.966 111 K CA -0.869 55.414 56.287 -0.006 0.000 0.851 111 K CB 1.318 33.846 32.500 0.047 0.000 1.395 111 K HN -0.097 nan 8.250 nan 0.000 0.440 112 H N -0.856 118.221 119.070 0.013 0.000 2.595 112 H HA 0.060 4.609 4.556 -0.012 0.000 0.265 112 H C -0.668 174.554 175.328 -0.178 0.000 0.953 112 H CA -0.018 55.984 56.048 -0.076 0.000 1.197 112 H CB 0.431 30.181 29.762 -0.021 0.000 1.438 112 H HN 0.448 nan 8.280 nan 0.000 0.531 113 Y N 1.644 121.880 120.300 -0.107 0.000 2.353 113 Y HA 0.367 4.910 4.550 -0.012 0.000 0.340 113 Y C -1.003 174.745 175.900 -0.253 0.000 0.972 113 Y CA -0.952 57.028 58.100 -0.200 0.000 1.157 113 Y CB 0.170 38.556 38.460 -0.123 0.000 1.157 113 Y HN -0.053 nan 8.280 nan 0.000 0.495 114 I N 5.582 125.564 120.570 -0.979 0.000 2.465 114 I HA 0.349 4.512 4.170 -0.012 0.000 0.291 114 I C -0.222 175.469 176.117 -0.710 0.000 1.014 114 I CA -0.805 60.042 61.300 -0.754 0.000 1.093 114 I CB 2.239 39.807 38.000 -0.719 0.000 1.267 114 I HN 0.587 nan 8.210 nan 0.000 0.431 115 T N 2.498 116.789 114.554 -0.438 0.000 2.929 115 T HA 0.652 4.994 4.350 -0.012 0.000 0.284 115 T C -0.731 173.882 174.700 -0.145 0.000 1.014 115 T CA -0.545 61.387 62.100 -0.281 0.000 1.051 115 T CB 1.386 70.169 68.868 -0.142 0.000 1.028 115 T HN 0.501 nan 8.240 nan 0.000 0.485 116 Y N -0.293 119.846 120.300 -0.268 0.000 2.545 116 Y HA 0.826 5.369 4.550 -0.012 0.000 0.348 116 Y C -0.522 175.332 175.900 -0.077 0.000 1.002 116 Y CA -1.585 56.408 58.100 -0.178 0.000 1.039 116 Y CB 1.773 40.057 38.460 -0.294 0.000 1.271 116 Y HN 0.931 nan 8.280 nan 0.000 0.467 117 R N 3.187 123.737 120.500 0.084 0.000 2.621 117 R HA 0.603 4.936 4.340 -0.012 0.000 0.284 117 R C -1.847 174.521 176.300 0.115 0.000 0.998 117 R CA -0.798 55.317 56.100 0.025 0.000 0.895 117 R CB 1.583 31.889 30.300 0.009 0.000 1.195 117 R HN 0.962 nan 8.270 nan 0.000 0.450 118 I N 4.558 125.169 120.570 0.069 0.000 2.291 118 I HA 0.031 4.194 4.170 -0.012 0.000 0.292 118 I C 1.086 177.176 176.117 -0.046 0.000 1.064 118 I CA -0.244 61.043 61.300 -0.021 0.000 1.269 118 I CB 1.139 39.021 38.000 -0.196 0.000 1.418 118 I HN 0.773 nan 8.210 nan 0.000 0.485 119 N N 5.712 124.418 118.700 0.009 0.000 2.104 119 N HA -0.168 4.565 4.740 -0.012 0.000 0.190 119 N C 0.218 175.753 175.510 0.042 0.000 1.024 119 N CA 1.414 54.489 53.050 0.042 0.000 0.853 119 N CB 0.264 38.792 38.487 0.068 0.000 1.008 119 N HN 0.801 nan 8.380 nan 0.000 0.424 120 N N -2.325 116.379 118.700 0.008 0.000 2.823 120 N HA 0.052 4.785 4.740 -0.012 0.000 0.251 120 N C -1.917 173.570 175.510 -0.038 0.000 1.392 120 N CA -0.574 52.514 53.050 0.064 0.000 0.864 120 N CB 0.435 38.998 38.487 0.126 0.000 1.481 120 N HN -0.034 nan 8.380 nan 0.000 0.508 121 Y N 0.059 120.392 120.300 0.054 0.000 2.335 121 Y HA 0.295 4.837 4.550 -0.013 0.000 0.338 121 Y C 1.084 176.811 175.900 -0.287 0.000 0.977 121 Y CA -0.476 57.558 58.100 -0.110 0.000 1.114 121 Y CB 1.811 40.221 38.460 -0.082 0.000 1.182 121 Y HN 0.575 nan 8.280 nan 0.000 0.463 122 T N 5.818 119.959 114.554 -0.688 0.000 2.908 122 T HA 0.029 4.372 4.350 -0.012 0.000 0.301 122 T C -1.413 173.156 174.700 -0.219 0.000 1.019 122 T CA -1.098 60.659 62.100 -0.572 0.000 1.152 122 T CB 0.539 68.823 68.868 -0.975 0.000 0.966 122 T HN 0.507 nan 8.240 nan 0.000 0.540 123 P HA 0.100 nan 4.420 nan 0.000 0.245 123 P C 0.464 177.756 177.300 -0.013 0.000 1.212 123 P CA 0.244 63.331 63.100 -0.022 0.000 0.774 123 P CB 0.268 31.983 31.700 0.024 0.000 0.999 124 D N -0.264 120.099 120.400 -0.061 0.000 2.178 124 D HA -0.006 4.627 4.640 -0.012 0.000 0.202 124 D C 1.073 177.274 176.300 -0.164 0.000 0.974 124 D CA 1.288 55.212 54.000 -0.126 0.000 0.841 124 D CB -0.067 40.547 40.800 -0.310 0.000 0.953 124 D HN 0.286 nan 8.370 nan 0.000 0.478 125 M N -0.345 119.174 119.600 -0.136 0.000 2.644 125 M HA 0.196 4.669 4.480 -0.012 0.000 0.304 125 M C -0.109 176.157 176.300 -0.057 0.000 1.215 125 M CA -0.779 54.466 55.300 -0.091 0.000 0.871 125 M CB 2.716 35.259 32.600 -0.096 0.000 1.740 125 M HN -0.274 nan 8.290 nan 0.000 0.464 126 N N 1.538 120.216 118.700 -0.037 0.000 2.479 126 N HA 0.067 4.800 4.740 -0.012 0.000 0.257 126 N C 0.718 176.196 175.510 -0.053 0.000 1.232 126 N CA 0.190 53.211 53.050 -0.049 0.000 0.920 126 N CB 0.956 39.417 38.487 -0.043 0.000 1.105 126 N HN 0.698 nan 8.380 nan 0.000 0.444 127 R N 2.151 122.573 120.500 -0.130 0.000 2.193 127 R HA -0.089 4.244 4.340 -0.012 0.000 0.229 127 R C 0.663 176.928 176.300 -0.058 0.000 1.110 127 R CA 0.878 56.855 56.100 -0.205 0.000 0.988 127 R CB -0.132 29.696 30.300 -0.787 0.000 0.871 127 R HN 0.541 nan 8.270 nan 0.000 0.458 128 E N 1.713 121.884 120.200 -0.048 0.000 2.077 128 E HA -0.163 4.180 4.350 -0.012 0.000 0.193 128 E C 1.461 178.104 176.600 0.072 0.000 0.989 128 E CA 1.232 57.638 56.400 0.010 0.000 0.800 128 E CB -0.224 29.460 29.700 -0.026 0.000 0.746 128 E HN 0.494 nan 8.360 nan 0.000 0.452 129 D N 0.283 120.710 120.400 0.047 0.000 2.194 129 D HA -0.055 4.578 4.640 -0.012 0.000 0.204 129 D C 2.138 178.519 176.300 0.134 0.000 0.964 129 D CA 0.457 54.504 54.000 0.078 0.000 0.846 129 D CB 0.166 40.980 40.800 0.024 0.000 0.962 129 D HN 0.008 nan 8.370 nan 0.000 0.490 130 V N 1.922 121.909 119.914 0.121 0.000 2.295 130 V HA -0.218 3.895 4.120 -0.012 0.000 0.246 130 V C 1.981 178.200 176.094 0.208 0.000 1.049 130 V CA 1.701 64.087 62.300 0.144 0.000 1.024 130 V CB -0.404 31.547 31.823 0.214 0.000 0.648 130 V HN 0.020 nan 8.190 nan 0.000 0.447 131 D N -1.088 119.481 120.400 0.281 0.000 2.123 131 D HA -0.216 4.417 4.640 -0.012 0.000 0.196 131 D C 1.937 178.387 176.300 0.251 0.000 0.992 131 D CA 1.635 55.806 54.000 0.284 0.000 0.833 131 D CB -0.333 40.623 40.800 0.260 0.000 0.954 131 D HN 0.557 nan 8.370 nan 0.000 0.455 132 Y N 1.374 121.736 120.300 0.103 0.000 2.145 132 Y HA -0.189 4.354 4.550 -0.012 0.000 0.286 132 Y C 2.331 178.274 175.900 0.072 0.000 1.145 132 Y CA 1.812 59.956 58.100 0.074 0.000 1.148 132 Y CB -0.418 38.064 38.460 0.037 0.000 0.981 132 Y HN -0.042 nan 8.280 nan 0.000 0.507 133 A N 0.266 123.200 122.820 0.190 0.000 1.883 133 A HA -0.194 4.119 4.320 -0.012 0.000 0.217 133 A C 2.150 179.783 177.584 0.082 0.000 1.186 133 A CA 2.010 54.130 52.037 0.139 0.000 0.624 133 A CB -0.942 18.139 19.000 0.135 0.000 0.822 133 A HN 0.486 nan 8.150 nan 0.000 0.444 134 I N -0.789 119.802 120.570 0.036 0.000 2.252 134 I HA -0.146 4.017 4.170 -0.012 0.000 0.245 134 I C 2.566 178.698 176.117 0.024 0.000 1.102 134 I CA 1.224 62.501 61.300 -0.039 0.000 1.385 134 I CB -1.190 36.820 38.000 0.017 0.000 1.064 134 I HN 0.367 nan 8.210 nan 0.000 0.414 135 R N 1.152 121.716 120.500 0.107 0.000 2.083 135 R HA -0.168 4.165 4.340 -0.012 0.000 0.237 135 R C 2.192 178.522 176.300 0.051 0.000 1.137 135 R CA 1.253 57.433 56.100 0.133 0.000 0.951 135 R CB 0.001 30.364 30.300 0.105 0.000 0.851 135 R HN 0.265 nan 8.270 nan 0.000 0.434 136 K N -0.056 120.309 120.400 -0.057 0.000 2.097 136 K HA -0.052 4.261 4.320 -0.012 0.000 0.205 136 K C 1.996 178.690 176.600 0.156 0.000 1.050 136 K CA 1.161 57.425 56.287 -0.039 0.000 0.938 136 K CB -0.303 32.043 32.500 -0.256 0.000 0.718 136 K HN 0.180 nan 8.250 nan 0.000 0.442 137 A N 0.682 123.568 122.820 0.111 0.000 1.877 137 A HA -0.133 4.180 4.320 -0.012 0.000 0.216 137 A C 2.133 179.575 177.584 -0.238 0.000 1.186 137 A CA 1.283 53.209 52.037 -0.184 0.000 0.620 137 A CB -0.804 17.961 19.000 -0.391 0.000 0.822 137 A HN 0.209 nan 8.150 nan 0.000 0.443 138 F N -0.283 119.533 119.950 -0.225 0.000 2.171 138 F HA -0.201 4.319 4.527 -0.012 0.000 0.300 138 F C 2.675 178.434 175.800 -0.068 0.000 1.090 138 F CA 1.795 59.570 58.000 -0.375 0.000 1.293 138 F CB -0.262 38.340 39.000 -0.664 0.000 1.013 138 F HN 0.327 nan 8.300 nan 0.000 0.486 139 Q N 0.372 120.282 119.800 0.183 0.000 2.135 139 Q HA -0.185 4.148 4.340 -0.012 0.000 0.204 139 Q C 2.214 178.291 176.000 0.129 0.000 0.981 139 Q CA 1.682 57.593 55.803 0.179 0.000 0.856 139 Q CB -0.171 28.632 28.738 0.110 0.000 0.902 139 Q HN 0.280 nan 8.270 nan 0.000 0.425 140 V N -0.265 119.672 119.914 0.038 0.000 2.324 140 V HA -0.295 3.818 4.120 -0.012 0.000 0.250 140 V C 1.600 177.601 176.094 -0.154 0.000 1.060 140 V CA 2.224 64.466 62.300 -0.096 0.000 1.042 140 V CB -0.649 31.031 31.823 -0.238 0.000 0.650 140 V HN 0.532 nan 8.190 nan 0.000 0.450 141 W N 0.252 121.611 121.300 0.098 0.000 2.453 141 W HA -0.090 4.562 4.660 -0.012 0.000 0.289 141 W C 2.872 179.517 176.519 0.210 0.000 1.215 141 W CA 1.008 58.435 57.345 0.136 0.000 1.297 141 W CB -0.583 28.943 29.460 0.109 0.000 1.113 141 W HN 0.303 nan 8.180 nan 0.000 0.551 142 S N 0.155 116.165 115.700 0.518 0.000 2.447 142 S HA -0.169 4.294 4.470 -0.012 0.000 0.233 142 S C 1.502 176.212 174.600 0.182 0.000 1.006 142 S CA 1.249 59.651 58.200 0.337 0.000 0.957 142 S CB -0.612 62.800 63.200 0.353 0.000 0.773 142 S HN 0.196 nan 8.310 nan 0.000 0.507 143 N N 1.630 120.426 118.700 0.160 0.000 2.381 143 N HA -0.009 4.724 4.740 -0.012 0.000 0.182 143 N C 1.405 176.962 175.510 0.079 0.000 1.025 143 N CA 1.354 54.460 53.050 0.093 0.000 0.888 143 N CB -0.006 38.520 38.487 0.064 0.000 0.965 143 N HN 0.666 nan 8.380 nan 0.000 0.438 144 V N -3.289 116.692 119.914 0.111 0.000 3.276 144 V HA 0.385 4.498 4.120 -0.012 0.000 0.319 144 V C 0.351 176.522 176.094 0.128 0.000 1.427 144 V CA -0.050 62.313 62.300 0.105 0.000 1.102 144 V CB -0.172 31.710 31.823 0.099 0.000 1.020 144 V HN 0.143 nan 8.190 nan 0.000 0.456 145 T N -3.595 111.030 114.554 0.118 0.000 2.841 145 T HA 0.639 4.982 4.350 -0.012 0.000 0.296 145 T C -2.694 171.989 174.700 -0.028 0.000 1.166 145 T CA -1.243 60.906 62.100 0.081 0.000 1.007 145 T CB 1.580 70.516 68.868 0.114 0.000 1.253 145 T HN 0.003 nan 8.240 nan 0.000 0.511 146 P HA 0.269 nan 4.420 nan 0.000 0.245 146 P C 0.032 177.107 177.300 -0.375 0.000 1.212 146 P CA -0.030 62.879 63.100 -0.320 0.000 0.774 146 P CB -0.137 31.185 31.700 -0.630 0.000 0.999 147 L N 0.085 121.129 121.223 -0.299 0.000 2.426 147 L HA 0.171 4.504 4.340 -0.012 0.000 0.271 147 L C 0.778 177.383 176.870 -0.441 0.000 1.169 147 L CA 0.262 54.848 54.840 -0.425 0.000 0.836 147 L CB 0.253 41.965 42.059 -0.579 0.000 1.112 147 L HN -0.139 nan 8.230 nan 0.000 0.465 148 K N 2.935 123.013 120.400 -0.536 0.000 2.397 148 K HA 0.571 4.884 4.320 -0.012 0.000 0.253 148 K C -1.450 174.702 176.600 -0.747 0.000 0.932 148 K CA -0.506 55.579 56.287 -0.338 0.000 0.795 148 K CB 2.000 34.560 32.500 0.100 0.000 1.159 148 K HN 0.171 nan 8.250 nan 0.000 0.424 149 F N 0.792 120.628 119.950 -0.190 0.000 2.508 149 F HA 0.438 4.959 4.527 -0.011 0.000 0.325 149 F C 0.381 176.043 175.800 -0.229 0.000 1.090 149 F CA -0.698 57.054 58.000 -0.413 0.000 0.945 149 F CB 2.175 40.939 39.000 -0.392 0.000 1.156 149 F HN 0.397 nan 8.300 nan 0.000 0.463 150 S N 1.692 117.287 115.700 -0.174 0.000 2.548 150 S HA 0.486 4.949 4.470 -0.012 0.000 0.276 150 S C -1.225 173.153 174.600 -0.370 0.000 1.129 150 S CA -1.127 57.070 58.200 -0.005 0.000 0.931 150 S CB 1.815 65.305 63.200 0.483 0.000 1.068 150 S HN 0.685 nan 8.310 nan 0.000 0.480 151 K N 3.093 123.168 120.400 -0.542 0.000 2.297 151 K HA 0.538 4.851 4.320 -0.012 0.000 0.286 151 K C -0.147 176.222 176.600 -0.386 0.000 1.053 151 K CA -0.698 55.053 56.287 -0.892 0.000 0.940 151 K CB 0.274 32.379 32.500 -0.659 0.000 1.019 151 K HN 0.785 nan 8.250 nan 0.000 0.475 152 I N 0.921 121.289 120.570 -0.337 0.000 2.797 152 I HA 0.406 4.569 4.170 -0.012 0.000 0.307 152 I C -0.245 175.811 176.117 -0.103 0.000 1.033 152 I CA -0.965 60.244 61.300 -0.151 0.000 1.071 152 I CB 2.095 40.040 38.000 -0.092 0.000 1.255 152 I HN 0.526 nan 8.210 nan 0.000 0.445 153 N N 1.105 119.779 118.700 -0.044 0.000 2.397 153 N HA 0.097 4.830 4.740 -0.012 0.000 0.190 153 N C 0.177 175.694 175.510 0.011 0.000 1.099 153 N CA 0.738 53.785 53.050 -0.005 0.000 0.876 153 N CB 0.801 39.293 38.487 0.009 0.000 1.143 153 N HN 0.899 nan 8.380 nan 0.000 0.468 154 T N -2.568 111.988 114.554 0.003 0.000 2.901 154 T HA 0.746 5.089 4.350 -0.012 0.000 0.293 154 T C 0.392 175.096 174.700 0.006 0.000 1.084 154 T CA -0.206 61.901 62.100 0.011 0.000 1.008 154 T CB 2.702 71.577 68.868 0.012 0.000 1.170 154 T HN 0.298 nan 8.240 nan 0.000 0.509 155 G N 1.011 109.819 108.800 0.012 0.000 2.685 155 G HA2 0.127 4.080 3.960 -0.012 0.000 0.387 155 G HA3 0.127 4.080 3.960 -0.012 0.000 0.387 155 G C -0.440 174.469 174.900 0.016 0.000 1.324 155 G CA -0.360 44.747 45.100 0.012 0.000 0.878 155 G HN 1.155 nan 8.290 nan 0.000 0.527 156 M N 1.235 120.846 119.600 0.018 0.000 2.146 156 M HA 0.646 5.119 4.480 -0.012 0.000 0.357 156 M C 0.448 176.760 176.300 0.021 0.000 1.261 156 M CA 0.161 55.476 55.300 0.026 0.000 1.106 156 M CB 0.317 32.935 32.600 0.029 0.000 1.612 156 M HN 1.811 nan 8.290 nan 0.000 0.470 157 A N 4.518 127.353 122.820 0.025 0.000 2.281 157 A HA 0.472 4.785 4.320 -0.012 0.000 0.329 157 A C 0.507 178.110 177.584 0.032 0.000 1.122 157 A CA -0.649 51.394 52.037 0.009 0.000 0.850 157 A CB 0.721 19.724 19.000 0.004 0.000 1.207 157 A HN 0.874 nan 8.150 nan 0.000 0.495 158 D N 0.048 120.435 120.400 -0.021 0.000 2.097 158 D HA -0.027 4.606 4.640 -0.012 0.000 0.197 158 D C 0.217 176.586 176.300 0.115 0.000 0.984 158 D CA 1.682 55.670 54.000 -0.019 0.000 0.826 158 D CB 0.013 40.550 40.800 -0.440 0.000 0.973 158 D HN 0.488 nan 8.370 nan 0.000 0.460 159 I N 1.655 122.277 120.570 0.087 0.000 2.354 159 I HA 0.148 4.311 4.170 -0.012 0.000 0.286 159 I C -0.656 175.587 176.117 0.211 0.000 1.007 159 I CA -0.781 60.641 61.300 0.204 0.000 1.167 159 I CB 1.889 40.046 38.000 0.262 0.000 1.320 159 I HN -0.158 nan 8.210 nan 0.000 0.458 160 L N 8.452 129.794 121.223 0.198 0.000 2.276 160 L HA 0.446 4.779 4.340 -0.012 0.000 0.286 160 L C -0.399 176.601 176.870 0.216 0.000 1.061 160 L CA -0.191 54.762 54.840 0.188 0.000 0.807 160 L CB 1.424 43.584 42.059 0.167 0.000 1.177 160 L HN 0.263 nan 8.230 nan 0.000 0.429 161 V N 6.175 126.203 119.914 0.190 0.000 2.383 161 V HA 0.509 4.622 4.120 -0.012 0.000 0.275 161 V C -0.291 175.845 176.094 0.071 0.000 1.036 161 V CA -0.516 61.871 62.300 0.146 0.000 0.889 161 V CB 1.511 33.386 31.823 0.087 0.000 0.985 161 V HN 0.529 nan 8.190 nan 0.000 0.459 162 V N 5.535 125.497 119.914 0.079 0.000 2.588 162 V HA 0.537 4.650 4.120 -0.012 0.000 0.304 162 V C -0.865 175.150 176.094 -0.131 0.000 1.042 162 V CA -0.623 61.696 62.300 0.031 0.000 0.877 162 V CB 1.951 33.802 31.823 0.046 0.000 0.996 162 V HN 0.661 nan 8.190 nan 0.000 0.425 163 F N 3.017 122.991 119.950 0.038 0.000 2.411 163 F HA 0.847 5.368 4.527 -0.011 0.000 0.352 163 F C 0.436 176.267 175.800 0.051 0.000 1.123 163 F CA -0.225 57.796 58.000 0.036 0.000 1.044 163 F CB 1.930 40.909 39.000 -0.035 0.000 1.135 163 F HN 0.655 nan 8.300 nan 0.000 0.461 164 A N 3.932 126.886 122.820 0.223 0.000 2.604 164 A HA 0.827 5.140 4.320 -0.012 0.000 0.295 164 A C -1.185 176.551 177.584 0.253 0.000 1.067 164 A CA -1.136 51.006 52.037 0.175 0.000 0.683 164 A CB 1.718 20.743 19.000 0.042 0.000 1.281 164 A HN 0.818 nan 8.150 nan 0.000 0.407 165 R N 0.946 121.600 120.500 0.256 0.000 2.787 165 R HA 0.822 5.155 4.340 -0.012 0.000 0.271 165 R C 0.727 177.230 176.300 0.339 0.000 0.993 165 R CA -0.081 56.194 56.100 0.291 0.000 0.993 165 R CB 0.852 31.268 30.300 0.193 0.000 1.155 165 R HN 2.363 nan 8.270 nan 0.000 0.486 166 G N 0.936 109.952 108.800 0.360 0.000 2.602 166 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.306 166 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.306 166 G C -0.059 175.040 174.900 0.333 0.000 1.301 166 G CA 0.165 45.444 45.100 0.298 0.000 0.974 166 G HN 1.071 nan 8.290 nan 0.000 0.547 167 A N 1.150 124.087 122.820 0.195 0.000 2.488 167 A HA 0.553 4.866 4.320 -0.012 0.000 0.249 167 A C 0.823 178.495 177.584 0.146 0.000 1.083 167 A CA 1.092 53.189 52.037 0.100 0.000 0.768 167 A CB -0.193 18.839 19.000 0.054 0.000 1.017 167 A HN 1.836 nan 8.150 nan 0.000 0.496 168 H N 1.653 120.741 119.070 0.031 0.000 2.904 168 H HA 0.388 4.937 4.556 -0.012 0.000 0.242 168 H C 0.707 176.025 175.328 -0.018 0.000 1.193 168 H CA 0.301 56.352 56.048 0.006 0.000 0.946 168 H CB -0.315 29.435 29.762 -0.020 0.000 2.135 168 H HN 1.493 nan 8.280 nan 0.000 0.652 169 G N 1.570 110.309 108.800 -0.102 0.000 2.213 169 G HA2 -0.280 3.673 3.960 -0.012 0.000 0.226 169 G HA3 -0.280 3.673 3.960 -0.012 0.000 0.226 169 G C -0.146 174.673 174.900 -0.135 0.000 0.992 169 G CA 0.265 45.328 45.100 -0.062 0.000 0.632 169 G HN 0.725 nan 8.290 nan 0.000 0.511 170 D N -0.701 119.577 120.400 -0.205 0.000 2.592 170 D HA 0.669 5.302 4.640 -0.012 0.000 0.259 170 D C 0.228 176.500 176.300 -0.048 0.000 1.144 170 D CA -1.454 52.425 54.000 -0.202 0.000 1.080 170 D CB -0.015 40.825 40.800 0.068 0.000 1.225 170 D HN -0.107 nan 8.370 nan 0.000 0.619 171 F N -0.574 119.290 119.950 -0.142 0.000 2.819 171 F HA 0.224 4.743 4.527 -0.012 0.000 0.294 171 F C 0.181 175.575 175.800 -0.677 0.000 1.166 171 F CA -0.537 57.252 58.000 -0.352 0.000 1.374 171 F CB -0.583 38.222 39.000 -0.325 0.000 0.956 171 F HN 0.253 nan 8.300 nan 0.000 0.509 172 H N -0.085 118.984 119.070 -0.001 0.000 2.439 172 H HA 0.495 5.044 4.556 -0.012 0.000 0.228 172 H C 0.242 175.532 175.328 -0.064 0.000 1.423 172 H CA -0.521 55.491 56.048 -0.059 0.000 1.386 172 H CB 0.564 30.179 29.762 -0.245 0.000 1.641 172 H HN 0.102 nan 8.280 nan 0.000 0.508 173 A N 1.620 124.439 122.820 -0.002 0.000 2.498 173 A HA 0.276 4.588 4.320 -0.012 0.000 0.239 173 A C -0.073 177.602 177.584 0.151 0.000 1.068 173 A CA -0.017 52.035 52.037 0.025 0.000 0.766 173 A CB 0.081 19.115 19.000 0.056 0.000 1.003 173 A HN 0.281 nan 8.150 nan 0.000 0.497 174 F N 0.535 120.697 119.950 0.352 0.000 2.426 174 F HA 0.267 4.788 4.527 -0.011 0.000 0.309 174 F C 1.311 177.202 175.800 0.151 0.000 1.246 174 F CA 0.207 58.343 58.000 0.227 0.000 1.229 174 F CB 0.598 39.696 39.000 0.164 0.000 1.255 174 F HN 0.672 nan 8.300 nan 0.000 0.558 175 D N -1.327 119.279 120.400 0.344 0.000 2.599 175 D HA 0.360 4.993 4.640 -0.012 0.000 0.249 175 D C 0.671 177.045 176.300 0.124 0.000 1.313 175 D CA 0.306 54.421 54.000 0.192 0.000 0.815 175 D CB 0.005 40.902 40.800 0.161 0.000 1.077 175 D HN 0.774 nan 8.370 nan 0.000 0.492 176 G N 1.100 109.974 108.800 0.123 0.000 2.693 176 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.226 176 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.226 176 G C -0.590 174.320 174.900 0.016 0.000 1.354 176 G CA -0.645 44.495 45.100 0.066 0.000 0.873 176 G HN 0.357 nan 8.290 nan 0.000 0.562 177 K N 1.234 121.630 120.400 -0.007 0.000 2.447 177 K HA 0.457 4.770 4.320 -0.012 0.000 0.281 177 K C 0.996 177.564 176.600 -0.053 0.000 1.031 177 K CA 0.916 57.175 56.287 -0.047 0.000 1.019 177 K CB 0.299 32.773 32.500 -0.043 0.000 0.918 177 K HN 2.246 nan 8.250 nan 0.000 0.476 178 G N 1.815 110.559 108.800 -0.093 0.000 2.725 178 G HA2 0.049 4.002 3.960 -0.012 0.000 0.220 178 G HA3 0.049 4.002 3.960 -0.012 0.000 0.220 178 G C 0.447 175.317 174.900 -0.051 0.000 1.357 178 G CA -0.276 44.776 45.100 -0.081 0.000 0.866 178 G HN 1.098 nan 8.290 nan 0.000 0.548 179 G N -0.754 108.029 108.800 -0.028 0.000 2.561 179 G HA2 -0.120 3.833 3.960 -0.012 0.000 0.289 179 G HA3 -0.120 3.833 3.960 -0.012 0.000 0.289 179 G C 0.730 175.632 174.900 0.002 0.000 1.169 179 G CA 0.730 45.832 45.100 0.004 0.000 0.980 179 G HN 1.850 nan 8.290 nan 0.000 0.550 180 I N 2.329 122.931 120.570 0.053 0.000 2.668 180 I HA 0.099 4.262 4.170 -0.012 0.000 0.285 180 I C 1.728 177.824 176.117 -0.034 0.000 1.168 180 I CA 0.152 61.503 61.300 0.085 0.000 1.424 180 I CB 0.460 38.616 38.000 0.261 0.000 1.377 180 I HN 0.414 nan 8.210 nan 0.000 0.560 181 L N 6.177 127.367 121.223 -0.056 0.000 2.388 181 L HA 0.435 4.768 4.340 -0.012 0.000 0.209 181 L C 0.768 177.575 176.870 -0.105 0.000 1.061 181 L CA 0.218 55.003 54.840 -0.093 0.000 0.834 181 L CB -0.024 42.010 42.059 -0.042 0.000 1.029 181 L HN 0.777 nan 8.230 nan 0.000 0.473 182 A N -0.720 122.038 122.820 -0.104 0.000 2.599 182 A HA 0.586 4.899 4.320 -0.012 0.000 0.294 182 A C -1.450 176.106 177.584 -0.047 0.000 1.055 182 A CA -0.590 51.303 52.037 -0.241 0.000 0.683 182 A CB 0.944 19.700 19.000 -0.407 0.000 1.278 182 A HN 0.343 nan 8.150 nan 0.000 0.412 183 H N -0.702 118.362 119.070 -0.010 0.000 3.008 183 H HA 0.901 5.450 4.556 -0.011 0.000 0.354 183 H C -0.737 174.389 175.328 -0.337 0.000 1.252 183 H CA -0.743 55.211 56.048 -0.157 0.000 1.117 183 H CB 1.841 31.485 29.762 -0.197 0.000 1.857 183 H HN 1.668 nan 8.280 nan 0.000 0.547 184 A N 1.440 124.114 122.820 -0.243 0.000 2.574 184 A HA 0.549 4.862 4.320 -0.012 0.000 0.297 184 A C -1.939 175.371 177.584 -0.456 0.000 1.062 184 A CA -0.748 51.124 52.037 -0.274 0.000 0.686 184 A CB 1.443 20.384 19.000 -0.098 0.000 1.285 184 A HN 0.431 nan 8.150 nan 0.000 0.403 185 F N 1.203 121.032 119.950 -0.201 0.000 2.385 185 F HA 0.555 5.075 4.527 -0.012 0.000 0.336 185 F C 1.407 177.129 175.800 -0.130 0.000 1.100 185 F CA 0.464 58.345 58.000 -0.199 0.000 1.116 185 F CB 1.610 40.498 39.000 -0.186 0.000 1.166 185 F HN 0.771 nan 8.300 nan 0.000 0.511 186 G N 1.816 110.615 108.800 -0.002 0.000 2.684 186 G HA2 0.346 4.299 3.960 -0.012 0.000 0.255 186 G HA3 0.346 4.299 3.960 -0.012 0.000 0.255 186 G C -2.743 172.057 174.900 -0.167 0.000 1.219 186 G CA -1.389 43.670 45.100 -0.069 0.000 0.901 186 G HN 0.332 nan 8.290 nan 0.000 0.548 187 P HA 0.321 nan 4.420 nan 0.000 0.263 187 P C 0.469 177.305 177.300 -0.773 0.000 1.175 187 P CA 1.071 63.547 63.100 -1.040 0.000 0.761 187 P CB 0.883 31.896 31.700 -1.143 0.000 0.794 188 G N 0.977 109.247 108.800 -0.883 0.000 2.321 188 G HA2 0.369 4.322 3.960 -0.012 0.000 0.298 188 G HA3 0.369 4.322 3.960 -0.012 0.000 0.298 188 G C -0.734 174.055 174.900 -0.185 0.000 1.385 188 G CA -0.370 44.481 45.100 -0.415 0.000 0.856 188 G HN 0.527 nan 8.290 nan 0.000 0.584 189 S N -0.470 115.188 115.700 -0.070 0.000 2.608 189 S HA 0.682 5.145 4.470 -0.012 0.000 0.261 189 S C 1.584 176.180 174.600 -0.008 0.000 1.314 189 S CA 1.055 59.267 58.200 0.020 0.000 0.992 189 S CB 0.984 64.191 63.200 0.012 0.000 0.935 189 S HN 2.836 nan 8.310 nan 0.000 0.564 190 G N 1.427 110.237 108.800 0.016 0.000 2.596 190 G HA2 -0.346 3.607 3.960 -0.012 0.000 0.304 190 G HA3 -0.346 3.607 3.960 -0.012 0.000 0.304 190 G C 0.686 175.561 174.900 -0.042 0.000 1.189 190 G CA 0.443 45.529 45.100 -0.023 0.000 0.986 190 G HN 1.223 nan 8.290 nan 0.000 0.548 191 I N 3.274 123.753 120.570 -0.152 0.000 2.756 191 I HA 0.181 4.344 4.170 -0.012 0.000 0.262 191 I C 2.028 178.009 176.117 -0.227 0.000 1.225 191 I CA 1.091 62.224 61.300 -0.277 0.000 1.472 191 I CB -0.744 36.900 38.000 -0.594 0.000 1.094 191 I HN 0.744 nan 8.210 nan 0.000 0.454 192 G N 0.139 108.864 108.800 -0.125 0.000 2.265 192 G HA2 0.266 4.219 3.960 -0.012 0.000 0.240 192 G HA3 0.266 4.219 3.960 -0.012 0.000 0.240 192 G C 1.058 176.047 174.900 0.149 0.000 1.270 192 G CA 0.217 45.295 45.100 -0.037 0.000 0.901 192 G HN 0.671 nan 8.290 nan 0.000 0.507 193 G N 2.205 111.134 108.800 0.214 0.000 2.284 193 G HA2 -0.279 3.674 3.960 -0.012 0.000 0.247 193 G HA3 -0.279 3.674 3.960 -0.012 0.000 0.247 193 G C 0.312 175.384 174.900 0.286 0.000 1.012 193 G CA 0.467 45.816 45.100 0.415 0.000 0.618 193 G HN 0.830 nan 8.290 nan 0.000 0.521 194 D N 1.289 121.820 120.400 0.218 0.000 2.414 194 D HA 0.573 5.206 4.640 -0.012 0.000 0.242 194 D C 0.500 176.830 176.300 0.051 0.000 1.129 194 D CA 1.153 55.248 54.000 0.158 0.000 0.885 194 D CB 1.311 42.194 40.800 0.137 0.000 1.198 194 D HN 0.914 nan 8.370 nan 0.000 0.437 195 A N 2.625 125.465 122.820 0.033 0.000 2.335 195 A HA 0.495 4.808 4.320 -0.012 0.000 0.304 195 A C -1.028 176.523 177.584 -0.055 0.000 1.118 195 A CA -0.664 51.308 52.037 -0.109 0.000 0.757 195 A CB 0.615 19.582 19.000 -0.054 0.000 1.188 195 A HN 0.679 nan 8.150 nan 0.000 0.460 196 H N 0.829 119.764 119.070 -0.226 0.000 2.495 196 H HA 0.579 5.128 4.556 -0.012 0.000 0.348 196 H C -1.546 173.485 175.328 -0.494 0.000 1.113 196 H CA -0.492 55.450 56.048 -0.178 0.000 1.195 196 H CB 1.866 31.647 29.762 0.032 0.000 1.521 196 H HN 0.588 nan 8.280 nan 0.000 0.509 197 F N 1.037 120.833 119.950 -0.257 0.000 2.482 197 F HA 0.103 4.623 4.527 -0.013 0.000 0.331 197 F C 0.225 175.812 175.800 -0.355 0.000 1.115 197 F CA -0.994 56.726 58.000 -0.467 0.000 0.955 197 F CB 1.451 39.789 39.000 -1.103 0.000 1.136 197 F HN 0.516 nan 8.300 nan 0.000 0.452 198 D N 2.662 122.788 120.400 -0.457 0.000 2.346 198 D HA -0.008 4.625 4.640 -0.012 0.000 0.260 198 D C 1.047 177.454 176.300 0.178 0.000 1.252 198 D CA 0.313 53.916 54.000 -0.662 0.000 0.895 198 D CB 1.035 41.264 40.800 -0.951 0.000 1.097 198 D HN 0.589 nan 8.370 nan 0.000 0.489 199 E N 2.552 122.898 120.200 0.244 0.000 2.265 199 E HA -0.150 4.193 4.350 -0.012 0.000 0.196 199 E C 0.743 177.446 176.600 0.171 0.000 0.996 199 E CA 0.969 57.573 56.400 0.341 0.000 0.832 199 E CB 0.153 30.014 29.700 0.268 0.000 0.756 199 E HN 0.435 nan 8.360 nan 0.000 0.491 200 D N 0.524 120.968 120.400 0.075 0.000 2.348 200 D HA -0.070 4.563 4.640 -0.012 0.000 0.216 200 D C 0.015 176.262 176.300 -0.087 0.000 0.970 200 D CA 0.501 54.509 54.000 0.014 0.000 0.889 200 D CB 0.030 40.843 40.800 0.022 0.000 0.912 200 D HN 0.215 nan 8.370 nan 0.000 0.524 201 E N -0.025 120.043 120.200 -0.219 0.000 2.374 201 E HA 0.094 4.437 4.350 -0.012 0.000 0.260 201 E C -0.307 175.987 176.600 -0.511 0.000 1.101 201 E CA -0.510 55.580 56.400 -0.517 0.000 0.907 201 E CB 0.554 29.606 29.700 -1.079 0.000 1.014 201 E HN -0.033 nan 8.360 nan 0.000 0.427 202 F N 1.987 121.573 119.950 -0.607 0.000 2.303 202 F HA 0.256 4.781 4.527 -0.002 0.000 0.368 202 F C -0.841 174.685 175.800 -0.457 0.000 1.105 202 F CA -1.155 56.602 58.000 -0.405 0.000 1.153 202 F CB 0.208 39.071 39.000 -0.228 0.000 1.362 202 F HN 0.305 nan 8.300 nan 0.000 0.511 203 W N 5.073 126.069 121.300 -0.507 0.000 2.266 203 W HA 0.423 5.077 4.660 -0.010 0.000 0.317 203 W C 0.371 176.523 176.519 -0.611 0.000 1.310 203 W CA -0.292 56.803 57.345 -0.416 0.000 1.207 203 W CB 1.037 30.346 29.460 -0.252 0.000 1.199 203 W HN 0.567 nan 8.180 nan 0.000 0.544 204 T N -1.824 112.608 114.554 -0.203 0.000 2.906 204 T HA 0.336 4.679 4.350 -0.012 0.000 0.295 204 T C 0.669 175.284 174.700 -0.141 0.000 1.075 204 T CA -0.476 61.416 62.100 -0.348 0.000 1.005 204 T CB 1.545 69.918 68.868 -0.824 0.000 1.136 204 T HN 0.430 nan 8.240 nan 0.000 0.498 205 T N -1.250 113.266 114.554 -0.064 0.000 3.194 205 T HA 0.248 4.591 4.350 -0.012 0.000 0.251 205 T C 0.539 175.333 174.700 0.155 0.000 1.132 205 T CA 0.731 62.885 62.100 0.089 0.000 1.028 205 T CB -1.084 67.864 68.868 0.134 0.000 0.976 205 T HN 1.028 nan 8.240 nan 0.000 0.535 206 H N -1.835 117.286 119.070 0.085 0.000 3.448 206 H HA 0.675 5.223 4.556 -0.013 0.000 0.311 206 H C 1.438 176.676 175.328 -0.151 0.000 1.666 206 H CA -0.291 55.780 56.048 0.039 0.000 1.221 206 H CB 0.473 30.235 29.762 -0.000 0.000 1.749 206 H HN -0.037 nan 8.280 nan 0.000 0.659 207 S N -0.718 114.835 115.700 -0.244 0.000 2.436 207 S HA 0.143 4.606 4.470 -0.012 0.000 0.228 207 S C 1.239 175.601 174.600 -0.396 0.000 1.014 207 S CA 0.138 57.775 58.200 -0.939 0.000 0.950 207 S CB -0.865 61.939 63.200 -0.660 0.000 0.784 207 S HN 0.842 nan 8.310 nan 0.000 0.504 208 G N 0.353 109.148 108.800 -0.009 0.000 2.634 208 G HA2 0.474 4.427 3.960 -0.012 0.000 0.255 208 G HA3 0.474 4.427 3.960 -0.012 0.000 0.255 208 G C 0.858 175.714 174.900 -0.073 0.000 1.205 208 G CA -0.171 44.956 45.100 0.044 0.000 0.884 208 G HN 1.145 nan 8.290 nan 0.000 0.549 209 G N -0.524 108.298 108.800 0.036 0.000 2.614 209 G HA2 -0.149 3.804 3.960 -0.012 0.000 0.303 209 G HA3 -0.149 3.804 3.960 -0.012 0.000 0.303 209 G C 0.221 175.034 174.900 -0.144 0.000 1.270 209 G CA 0.675 45.784 45.100 0.015 0.000 0.988 209 G HN 1.410 nan 8.290 nan 0.000 0.551 210 T N 1.790 116.163 114.554 -0.303 0.000 2.791 210 T HA 0.450 4.793 4.350 -0.012 0.000 0.288 210 T C 0.284 174.939 174.700 -0.075 0.000 0.999 210 T CA -0.406 61.441 62.100 -0.421 0.000 0.952 210 T CB 1.211 69.568 68.868 -0.852 0.000 0.938 210 T HN 0.713 nan 8.240 nan 0.000 0.444 211 N N 3.274 122.093 118.700 0.199 0.000 2.452 211 N HA -0.003 4.730 4.740 -0.012 0.000 0.266 211 N C 0.930 176.691 175.510 0.417 0.000 1.209 211 N CA -0.294 52.957 53.050 0.335 0.000 0.929 211 N CB 0.781 39.594 38.487 0.543 0.000 1.063 211 N HN 0.439 nan 8.380 nan 0.000 0.472 212 L N 6.872 128.307 121.223 0.353 0.000 2.027 212 L HA -0.055 4.278 4.340 -0.012 0.000 0.206 212 L C 1.979 178.915 176.870 0.110 0.000 1.074 212 L CA 1.620 56.590 54.840 0.216 0.000 0.745 212 L CB -1.098 40.977 42.059 0.026 0.000 0.898 212 L HN 0.694 nan 8.230 nan 0.000 0.433 213 F N -0.145 119.804 119.950 -0.002 0.000 2.063 213 F HA -0.325 4.195 4.527 -0.013 0.000 0.298 213 F C 2.087 177.826 175.800 -0.102 0.000 1.109 213 F CA 2.289 60.232 58.000 -0.095 0.000 1.212 213 F CB -0.376 38.548 39.000 -0.127 0.000 0.973 213 F HN 0.086 nan 8.300 nan 0.000 0.480 214 L N -0.293 120.843 121.223 -0.146 0.000 2.046 214 L HA -0.234 4.099 4.340 -0.012 0.000 0.208 214 L C 2.395 179.239 176.870 -0.042 0.000 1.077 214 L CA 1.877 56.563 54.840 -0.256 0.000 0.747 214 L CB -1.152 40.956 42.059 0.083 0.000 0.896 214 L HN 0.222 nan 8.230 nan 0.000 0.432 215 T N -0.229 114.438 114.554 0.189 0.000 2.746 215 T HA -0.140 4.203 4.350 -0.012 0.000 0.267 215 T C 1.981 176.817 174.700 0.226 0.000 1.039 215 T CA 1.262 63.533 62.100 0.284 0.000 1.142 215 T CB -0.218 68.936 68.868 0.476 0.000 0.866 215 T HN 0.440 nan 8.240 nan 0.000 0.444 216 A N 0.982 123.872 122.820 0.116 0.000 1.929 216 A HA 0.024 4.337 4.320 -0.012 0.000 0.216 216 A C 2.565 180.081 177.584 -0.112 0.000 1.176 216 A CA 0.952 53.027 52.037 0.064 0.000 0.628 216 A CB -0.899 17.998 19.000 -0.172 0.000 0.816 216 A HN 0.343 nan 8.150 nan 0.000 0.444 217 V N -0.371 119.385 119.914 -0.263 0.000 2.287 217 V HA -0.333 3.780 4.120 -0.012 0.000 0.248 217 V C 2.441 178.650 176.094 0.192 0.000 1.053 217 V CA 2.585 64.788 62.300 -0.161 0.000 1.027 217 V CB -1.067 30.466 31.823 -0.482 0.000 0.646 217 V HN 0.854 nan 8.190 nan 0.000 0.447 218 H N 0.388 119.487 119.070 0.049 0.000 2.290 218 H HA -0.160 4.390 4.556 -0.011 0.000 0.298 218 H C 2.188 177.500 175.328 -0.026 0.000 1.087 218 H CA 2.203 58.291 56.048 0.067 0.000 1.291 218 H CB -0.246 29.570 29.762 0.089 0.000 1.369 218 H HN 0.365 nan 8.280 nan 0.000 0.492 219 A N 0.644 123.557 122.820 0.155 0.000 1.883 219 A HA -0.156 4.157 4.320 -0.012 0.000 0.217 219 A C 2.541 180.079 177.584 -0.077 0.000 1.186 219 A CA 1.830 53.893 52.037 0.044 0.000 0.624 219 A CB -0.924 17.981 19.000 -0.159 0.000 0.822 219 A HN 0.543 nan 8.150 nan 0.000 0.444 220 I N -0.139 120.342 120.570 -0.148 0.000 2.264 220 I HA -0.227 3.936 4.170 -0.012 0.000 0.248 220 I C 2.655 178.517 176.117 -0.425 0.000 1.111 220 I CA 1.001 62.120 61.300 -0.301 0.000 1.382 220 I CB -0.588 37.085 38.000 -0.545 0.000 1.060 220 I HN 0.409 nan 8.210 nan 0.000 0.418 221 G N 0.213 108.735 108.800 -0.462 0.000 2.476 221 G HA2 -0.274 3.678 3.960 -0.012 0.000 0.218 221 G HA3 -0.274 3.678 3.960 -0.012 0.000 0.218 221 G C 1.518 176.122 174.900 -0.495 0.000 1.164 221 G CA 0.845 45.483 45.100 -0.769 0.000 0.768 221 G HN 0.361 nan 8.290 nan 0.000 0.560 222 H N 0.769 119.660 119.070 -0.297 0.000 2.353 222 H HA -0.020 4.529 4.556 -0.012 0.000 0.300 222 H C 3.041 178.281 175.328 -0.146 0.000 1.090 222 H CA 1.430 57.338 56.048 -0.234 0.000 1.327 222 H CB -0.556 29.069 29.762 -0.228 0.000 1.383 222 H HN 0.284 nan 8.280 nan 0.000 0.508 223 S N 0.413 116.130 115.700 0.028 0.000 2.419 223 S HA -0.075 4.387 4.470 -0.012 0.000 0.235 223 S C 2.167 176.933 174.600 0.277 0.000 1.019 223 S CA 0.714 59.000 58.200 0.142 0.000 0.982 223 S CB -0.109 63.174 63.200 0.139 0.000 0.789 223 S HN 0.292 nan 8.310 nan 0.000 0.490 224 L N -0.302 120.986 121.223 0.109 0.000 2.585 224 L HA 0.290 4.623 4.340 -0.012 0.000 0.226 224 L C 1.587 178.574 176.870 0.195 0.000 1.113 224 L CA 0.430 55.413 54.840 0.238 0.000 0.876 224 L CB 0.071 42.113 42.059 -0.029 0.000 1.072 224 L HN 0.483 nan 8.230 nan 0.000 0.468 225 G N 0.153 108.967 108.800 0.023 0.000 2.175 225 G HA2 -0.180 3.773 3.960 -0.012 0.000 0.182 225 G HA3 -0.180 3.773 3.960 -0.012 0.000 0.182 225 G C 0.046 174.908 174.900 -0.063 0.000 1.003 225 G CA -0.611 44.471 45.100 -0.029 0.000 0.666 225 G HN 0.101 nan 8.290 nan 0.000 0.506 226 L N 1.077 122.232 121.223 -0.113 0.000 2.371 226 L HA 0.619 4.952 4.340 -0.012 0.000 0.272 226 L C 1.458 178.268 176.870 -0.099 0.000 1.124 226 L CA 0.044 54.802 54.840 -0.136 0.000 0.816 226 L CB 1.062 42.982 42.059 -0.231 0.000 1.129 226 L HN 0.220 nan 8.230 nan 0.000 0.448 227 G N 0.347 109.102 108.800 -0.075 0.000 2.583 227 G HA2 0.310 4.263 3.960 -0.012 0.000 0.280 227 G HA3 0.310 4.263 3.960 -0.012 0.000 0.280 227 G C -0.692 174.178 174.900 -0.050 0.000 1.376 227 G CA -0.542 44.514 45.100 -0.073 0.000 1.043 227 G HN 0.638 nan 8.290 nan 0.000 0.538 228 H N -1.071 118.039 119.070 0.066 0.000 2.562 228 H HA 0.414 4.963 4.556 -0.012 0.000 0.352 228 H C 0.277 175.642 175.328 0.062 0.000 1.125 228 H CA -0.027 56.057 56.048 0.059 0.000 1.379 228 H CB 1.388 31.194 29.762 0.073 0.000 1.464 228 H HN 0.390 nan 8.280 nan 0.000 0.563 229 S N 0.382 116.234 115.700 0.254 0.000 2.617 229 S HA 0.096 4.559 4.470 -0.012 0.000 0.283 229 S C 1.028 175.810 174.600 0.304 0.000 1.189 229 S CA -0.424 57.915 58.200 0.232 0.000 1.036 229 S CB 0.814 64.156 63.200 0.236 0.000 1.014 229 S HN 0.748 nan 8.310 nan 0.000 0.522 230 S N 1.734 117.585 115.700 0.252 0.000 2.556 230 S HA 0.123 4.586 4.470 -0.012 0.000 0.216 230 S C 0.093 174.848 174.600 0.258 0.000 0.970 230 S CA -0.236 58.137 58.200 0.287 0.000 0.912 230 S CB -0.202 63.095 63.200 0.162 0.000 0.790 230 S HN 0.723 nan 8.310 nan 0.000 0.504 231 D N 3.323 123.827 120.400 0.173 0.000 2.339 231 D HA 0.292 4.925 4.640 -0.012 0.000 0.241 231 D C -1.543 174.586 176.300 -0.286 0.000 1.183 231 D CA -2.447 51.538 54.000 -0.025 0.000 0.859 231 D CB 1.572 42.370 40.800 -0.003 0.000 1.067 231 D HN 0.015 nan 8.370 nan 0.000 0.484 232 P HA -0.147 nan 4.420 nan 0.000 0.221 232 P C 0.655 177.601 177.300 -0.589 0.000 1.145 232 P CA 0.898 63.249 63.100 -1.249 0.000 0.795 232 P CB 0.296 31.501 31.700 -0.826 0.000 0.775 233 K N -0.714 119.504 120.400 -0.304 0.000 2.426 233 K HA 0.216 4.529 4.320 -0.012 0.000 0.193 233 K C 1.122 177.662 176.600 -0.099 0.000 1.028 233 K CA -0.064 56.118 56.287 -0.175 0.000 1.047 233 K CB -0.193 32.221 32.500 -0.142 0.000 0.821 233 K HN 0.073 nan 8.250 nan 0.000 0.513 234 A N 1.404 124.199 122.820 -0.041 0.000 2.388 234 A HA 0.203 4.516 4.320 -0.012 0.000 0.257 234 A C 1.608 179.275 177.584 0.139 0.000 1.095 234 A CA -0.199 51.869 52.037 0.052 0.000 0.791 234 A CB 0.517 19.585 19.000 0.113 0.000 1.029 234 A HN 0.041 nan 8.150 nan 0.000 0.489 235 V N 0.579 120.571 119.914 0.130 0.000 2.594 235 V HA -0.177 3.936 4.120 -0.012 0.000 0.253 235 V C 1.404 177.714 176.094 0.359 0.000 1.069 235 V CA 1.778 64.216 62.300 0.231 0.000 1.082 235 V CB -0.834 31.119 31.823 0.216 0.000 0.680 235 V HN 0.723 nan 8.190 nan 0.000 0.469 236 M N -0.407 119.356 119.600 0.271 0.000 2.618 236 M HA 0.319 4.792 4.480 -0.012 0.000 0.240 236 M C 0.611 177.124 176.300 0.356 0.000 1.123 236 M CA -0.750 54.660 55.300 0.183 0.000 1.060 236 M CB -1.209 31.419 32.600 0.046 0.000 1.535 236 M HN 0.469 nan 8.290 nan 0.000 0.507 237 F N 4.835 124.897 119.950 0.188 0.000 2.578 237 F HA 0.140 4.660 4.527 -0.012 0.000 0.381 237 F C -1.451 174.387 175.800 0.064 0.000 1.069 237 F CA -1.977 56.083 58.000 0.101 0.000 1.231 237 F CB 0.623 39.652 39.000 0.049 0.000 1.086 237 F HN 0.016 nan 8.300 nan 0.000 0.564 238 P HA 0.078 nan 4.420 nan 0.000 0.243 238 P C -0.874 176.144 177.300 -0.471 0.000 1.668 238 P CA 0.145 62.867 63.100 -0.629 0.000 0.898 238 P CB -0.133 30.956 31.700 -1.017 0.000 1.637 239 T N 0.332 114.710 114.554 -0.293 0.000 2.881 239 T HA 0.232 4.575 4.350 -0.012 0.000 0.290 239 T C -1.146 173.617 174.700 0.105 0.000 1.000 239 T CA -0.392 61.686 62.100 -0.036 0.000 0.978 239 T CB 1.033 69.953 68.868 0.087 0.000 0.997 239 T HN -0.024 nan 8.240 nan 0.000 0.443 240 Y N 3.430 123.725 120.300 -0.008 0.000 2.377 240 Y HA 0.513 5.056 4.550 -0.011 0.000 0.330 240 Y C 0.168 176.118 175.900 0.084 0.000 1.108 240 Y CA -0.088 58.030 58.100 0.030 0.000 1.308 240 Y CB 0.492 38.958 38.460 0.011 0.000 1.216 240 Y HN 0.539 nan 8.280 nan 0.000 0.518 241 K N 6.484 126.520 120.400 -0.607 0.000 2.581 241 K HA 0.188 4.501 4.320 -0.012 0.000 0.249 241 K C -1.987 174.265 176.600 -0.579 0.000 0.966 241 K CA -0.808 55.228 56.287 -0.418 0.000 0.811 241 K CB 0.726 33.152 32.500 -0.123 0.000 1.223 241 K HN 0.675 nan 8.250 nan 0.000 0.438 242 Y N 3.669 123.670 120.300 -0.497 0.000 2.712 242 Y HA 0.271 4.815 4.550 -0.009 0.000 0.333 242 Y C -0.903 174.941 175.900 -0.094 0.000 1.225 242 Y CA 0.596 58.551 58.100 -0.242 0.000 1.499 242 Y CB 0.780 39.249 38.460 0.016 0.000 1.288 242 Y HN 0.324 nan 8.280 nan 0.000 0.575 243 V N 6.616 125.964 119.914 -0.944 0.000 2.709 243 V HA 0.328 4.441 4.120 -0.012 0.000 0.308 243 V C -1.399 174.129 176.094 -0.944 0.000 1.062 243 V CA -0.854 61.034 62.300 -0.686 0.000 0.901 243 V CB 1.757 33.450 31.823 -0.216 0.000 1.003 243 V HN 0.911 nan 8.190 nan 0.000 0.425 244 D N 5.381 125.496 120.400 -0.475 0.000 2.425 244 D HA 0.021 4.653 4.640 -0.012 0.000 0.247 244 D C 1.189 177.470 176.300 -0.031 0.000 1.147 244 D CA -0.208 53.711 54.000 -0.135 0.000 0.879 244 D CB 0.909 41.771 40.800 0.104 0.000 1.179 244 D HN 0.368 nan 8.370 nan 0.000 0.456 245 I N 2.313 122.887 120.570 0.007 0.000 2.502 245 I HA -0.250 3.913 4.170 -0.012 0.000 0.258 245 I C 1.417 177.569 176.117 0.057 0.000 1.172 245 I CA 1.238 62.533 61.300 -0.008 0.000 1.430 245 I CB -0.699 37.165 38.000 -0.227 0.000 1.086 245 I HN 0.691 nan 8.210 nan 0.000 0.440 246 N N -0.287 118.438 118.700 0.043 0.000 2.381 246 N HA -0.120 4.613 4.740 -0.012 0.000 0.182 246 N C 1.081 176.617 175.510 0.044 0.000 1.025 246 N CA 1.510 54.585 53.050 0.041 0.000 0.888 246 N CB 0.315 38.824 38.487 0.037 0.000 0.965 246 N HN 0.311 nan 8.380 nan 0.000 0.438 247 T N -0.527 114.057 114.554 0.049 0.000 2.985 247 T HA 0.114 4.457 4.350 -0.012 0.000 0.254 247 T C 0.006 174.723 174.700 0.027 0.000 1.021 247 T CA -0.507 61.604 62.100 0.019 0.000 0.957 247 T CB 0.186 69.051 68.868 -0.006 0.000 1.047 247 T HN 0.154 nan 8.240 nan 0.000 0.511 248 F N 4.494 124.412 119.950 -0.053 0.000 2.518 248 F HA 0.471 4.992 4.527 -0.011 0.000 0.359 248 F C 0.399 176.183 175.800 -0.026 0.000 1.118 248 F CA -0.510 57.472 58.000 -0.030 0.000 1.287 248 F CB 0.452 39.491 39.000 0.065 0.000 1.132 248 F HN 0.076 nan 8.300 nan 0.000 0.587 249 R N 5.021 124.790 120.500 -1.219 0.000 2.664 249 R HA 0.460 4.793 4.340 -0.012 0.000 0.266 249 R C -2.174 173.467 176.300 -1.098 0.000 1.046 249 R CA -1.099 54.374 56.100 -1.045 0.000 0.885 249 R CB 0.547 30.590 30.300 -0.428 0.000 1.254 249 R HN 0.694 nan 8.270 nan 0.000 0.465 250 L N 2.825 123.592 121.223 -0.760 0.000 2.499 250 L HA 0.173 4.506 4.340 -0.012 0.000 0.273 250 L C 0.752 177.447 176.870 -0.292 0.000 1.195 250 L CA -0.024 54.534 54.840 -0.469 0.000 0.882 250 L CB 0.897 42.732 42.059 -0.373 0.000 1.133 250 L HN 0.948 nan 8.230 nan 0.000 0.483 251 S N 2.447 118.028 115.700 -0.198 0.000 2.634 251 S HA 0.342 4.805 4.470 -0.012 0.000 0.261 251 S C 1.216 175.777 174.600 -0.065 0.000 1.271 251 S CA -0.202 57.925 58.200 -0.121 0.000 0.985 251 S CB 1.491 64.640 63.200 -0.084 0.000 0.968 251 S HN 0.689 nan 8.310 nan 0.000 0.568 252 A N 0.775 123.568 122.820 -0.045 0.000 1.884 252 A HA -0.206 4.107 4.320 -0.012 0.000 0.219 252 A C 1.828 179.421 177.584 0.015 0.000 1.197 252 A CA 2.448 54.476 52.037 -0.015 0.000 0.637 252 A CB -1.732 17.259 19.000 -0.015 0.000 0.827 252 A HN 1.015 nan 8.150 nan 0.000 0.450 253 D N -0.619 119.793 120.400 0.021 0.000 2.144 253 D HA -0.141 4.492 4.640 -0.012 0.000 0.199 253 D C 1.373 177.726 176.300 0.088 0.000 0.984 253 D CA 1.487 55.518 54.000 0.050 0.000 0.834 253 D CB -0.101 40.731 40.800 0.054 0.000 0.955 253 D HN 0.450 nan 8.370 nan 0.000 0.465 254 D N -0.139 120.319 120.400 0.096 0.000 2.097 254 D HA -0.121 4.511 4.640 -0.012 0.000 0.195 254 D C 2.311 178.752 176.300 0.235 0.000 0.989 254 D CA 0.743 54.861 54.000 0.195 0.000 0.827 254 D CB -0.236 40.645 40.800 0.134 0.000 0.966 254 D HN 0.378 nan 8.370 nan 0.000 0.456 255 I N 0.800 121.445 120.570 0.125 0.000 2.179 255 I HA -0.235 3.928 4.170 -0.012 0.000 0.242 255 I C 2.563 178.759 176.117 0.131 0.000 1.088 255 I CA 1.080 62.457 61.300 0.128 0.000 1.357 255 I CB -0.156 37.874 38.000 0.050 0.000 1.051 255 I HN -0.128 nan 8.210 nan 0.000 0.409 256 R N 0.725 121.279 120.500 0.091 0.000 2.096 256 R HA -0.086 4.247 4.340 -0.012 0.000 0.235 256 R C 2.437 178.786 176.300 0.082 0.000 1.127 256 R CA 1.351 57.495 56.100 0.074 0.000 0.968 256 R CB -0.731 29.598 30.300 0.049 0.000 0.861 256 R HN 0.466 nan 8.270 nan 0.000 0.440 257 G N 1.292 110.150 108.800 0.097 0.000 2.480 257 G HA2 -0.281 3.672 3.960 -0.012 0.000 0.216 257 G HA3 -0.281 3.672 3.960 -0.012 0.000 0.216 257 G C 1.336 176.296 174.900 0.099 0.000 1.200 257 G CA 0.683 45.834 45.100 0.085 0.000 0.782 257 G HN 0.200 nan 8.290 nan 0.000 0.554 258 I N 0.628 121.303 120.570 0.175 0.000 2.315 258 I HA -0.082 4.080 4.170 -0.012 0.000 0.248 258 I C 2.842 179.107 176.117 0.246 0.000 1.117 258 I CA 1.253 62.688 61.300 0.225 0.000 1.404 258 I CB -0.162 38.032 38.000 0.324 0.000 1.071 258 I HN 0.252 nan 8.210 nan 0.000 0.419 259 Q N -1.063 118.851 119.800 0.190 0.000 2.230 259 Q HA -0.151 4.182 4.340 -0.012 0.000 0.202 259 Q C 2.348 178.402 176.000 0.090 0.000 0.963 259 Q CA 1.352 57.246 55.803 0.152 0.000 0.866 259 Q CB -0.178 28.630 28.738 0.118 0.000 0.931 259 Q HN 0.458 nan 8.270 nan 0.000 0.452 260 S N 0.413 116.147 115.700 0.057 0.000 2.399 260 S HA -0.061 4.402 4.470 -0.012 0.000 0.231 260 S C 1.749 176.319 174.600 -0.051 0.000 1.022 260 S CA 0.813 59.018 58.200 0.008 0.000 0.983 260 S CB 0.031 63.234 63.200 0.004 0.000 0.803 260 S HN 0.296 nan 8.310 nan 0.000 0.480 261 L N -1.363 119.803 121.223 -0.094 0.000 2.162 261 L HA 0.120 4.453 4.340 -0.012 0.000 0.205 261 L C 1.347 177.903 176.870 -0.523 0.000 1.086 261 L CA 0.953 55.581 54.840 -0.353 0.000 0.778 261 L CB -0.217 41.557 42.059 -0.476 0.000 0.928 261 L HN 0.368 nan 8.230 nan 0.000 0.446 262 Y N -1.424 118.927 120.300 0.086 0.000 2.527 262 Y HA 0.255 4.798 4.550 -0.012 0.000 0.247 262 Y C 2.214 178.175 175.900 0.101 0.000 1.138 262 Y CA 0.062 58.236 58.100 0.123 0.000 1.228 262 Y CB 0.130 38.669 38.460 0.132 0.000 1.252 262 Y HN -0.015 nan 8.280 nan 0.000 0.531 263 G N 0.261 109.161 108.800 0.166 0.000 2.476 263 G HA2 0.055 4.008 3.960 -0.012 0.000 0.218 263 G HA3 0.055 4.008 3.960 -0.012 0.000 0.218 263 G C 0.508 175.475 174.900 0.112 0.000 1.164 263 G CA 1.719 46.888 45.100 0.115 0.000 0.768 263 G HN 0.565 nan 8.290 nan 0.000 0.560 264 H N 0.000 119.134 119.070 0.106 0.000 2.539 264 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 264 H CA 0.000 nan 56.048 nan 0.000 1.023 264 H CB 0.000 nan 29.762 nan 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496