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 1f4o_1_A DATA FIRST_RESID 53 DATA SEQUENCE SVYTYFSAVA GQDGEVDAEE LQRCLTQSGI NGTYSPFSLE TCRIMIAMLD DATA SEQUENCE RDHTGKMGFN AFKELWAALN AWKENFMTVD QDGSGTVEHH ELRQAIGLMG DATA SEQUENCE YRLSPQTLTT IVKRYSKNGR IFFDDYVACC VKLRALTDFF KKRDHLQQGS DATA SEQUENCE ADFIYDDFLQ GTMAI 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 53 S HA 0.000 nan 4.470 nan 0.000 0.327 53 S C 0.000 174.641 174.600 0.068 0.000 1.055 53 S CA 0.000 58.235 58.200 0.059 0.000 1.107 53 S CB 0.000 63.304 63.200 0.173 0.000 0.593 54 V N 1.812 121.768 119.914 0.070 0.000 2.252 54 V HA -0.226 3.934 4.120 0.066 0.000 0.249 54 V C 2.173 178.348 176.094 0.136 0.000 1.056 54 V CA 2.558 64.878 62.300 0.034 0.000 1.022 54 V CB -1.300 30.394 31.823 -0.215 0.000 0.641 54 V HN 0.585 nan 8.190 nan 0.000 0.445 55 Y N 1.811 122.126 120.300 0.026 0.000 2.241 55 Y HA -0.285 4.305 4.550 0.066 0.000 0.286 55 Y C 2.641 178.406 175.900 -0.226 0.000 1.166 55 Y CA 2.048 59.995 58.100 -0.255 0.000 1.203 55 Y CB -0.771 37.391 38.460 -0.497 0.000 0.977 55 Y HN 0.301 nan 8.280 nan 0.000 0.529 56 T N -0.345 114.038 114.554 -0.285 0.000 2.665 56 T HA -0.279 4.110 4.350 0.066 0.000 0.268 56 T C 1.492 175.857 174.700 -0.559 0.000 1.035 56 T CA 2.217 64.042 62.100 -0.458 0.000 1.151 56 T CB -0.769 67.755 68.868 -0.574 0.000 0.862 56 T HN 0.481 nan 8.240 nan 0.000 0.438 57 Y N -0.119 120.100 120.300 -0.137 0.000 2.220 57 Y HA 0.071 4.662 4.550 0.068 0.000 0.291 57 Y C 2.181 177.961 175.900 -0.201 0.000 1.129 57 Y CA 0.484 58.518 58.100 -0.111 0.000 1.161 57 Y CB -0.578 37.877 38.460 -0.009 0.000 0.997 57 Y HN 0.131 nan 8.280 nan 0.000 0.522 58 F N 1.312 121.065 119.950 -0.328 0.000 2.046 58 F HA -0.306 4.261 4.527 0.065 0.000 0.297 58 F C 2.712 178.223 175.800 -0.482 0.000 1.123 58 F CA 1.841 59.551 58.000 -0.483 0.000 1.199 58 F CB -0.805 37.833 39.000 -0.605 0.000 0.972 58 F HN 0.068 nan 8.300 nan 0.000 0.474 59 S N 0.810 116.120 115.700 -0.649 0.000 2.383 59 S HA -0.233 4.277 4.470 0.066 0.000 0.229 59 S C 2.264 176.631 174.600 -0.387 0.000 1.030 59 S CA 1.007 58.845 58.200 -0.603 0.000 1.002 59 S CB -1.479 61.273 63.200 -0.747 0.000 0.829 59 S HN 0.516 nan 8.310 nan 0.000 0.467 60 A N 1.537 124.162 122.820 -0.325 0.000 1.948 60 A HA -0.020 4.340 4.320 0.066 0.000 0.220 60 A C 2.447 179.922 177.584 -0.182 0.000 1.177 60 A CA 2.153 54.066 52.037 -0.206 0.000 0.636 60 A CB -0.951 17.959 19.000 -0.150 0.000 0.815 60 A HN 1.264 nan 8.150 nan 0.000 0.449 61 V N -4.398 115.373 119.914 -0.237 0.000 3.661 61 V HA 0.625 4.785 4.120 0.066 0.000 0.271 61 V C 1.148 177.073 176.094 -0.283 0.000 1.315 61 V CA 0.030 62.206 62.300 -0.208 0.000 1.072 61 V CB -1.198 30.532 31.823 -0.155 0.000 0.830 61 V HN 0.637 nan 8.190 nan 0.000 0.443 62 A N 1.395 123.942 122.820 -0.456 0.000 2.555 62 A HA 0.554 4.914 4.320 0.066 0.000 0.233 62 A C 1.028 178.472 177.584 -0.234 0.000 1.060 62 A CA 0.746 52.494 52.037 -0.481 0.000 0.759 62 A CB -0.432 18.184 19.000 -0.639 0.000 0.995 62 A HN 0.868 nan 8.150 nan 0.000 0.506 63 G N -0.472 108.233 108.800 -0.158 0.000 2.508 63 G HA2 0.367 4.367 3.960 0.066 0.000 0.278 63 G HA3 0.367 4.367 3.960 0.066 0.000 0.278 63 G C 0.830 175.702 174.900 -0.047 0.000 1.389 63 G CA 0.292 45.343 45.100 -0.081 0.000 1.050 63 G HN 0.939 nan 8.290 nan 0.000 0.522 64 Q N -0.858 118.927 119.800 -0.025 0.000 2.181 64 Q HA -0.143 4.236 4.340 0.066 0.000 0.205 64 Q C 1.243 177.248 176.000 0.009 0.000 0.980 64 Q CA 1.980 57.778 55.803 -0.009 0.000 0.862 64 Q CB -0.357 28.378 28.738 -0.005 0.000 0.905 64 Q HN 0.578 nan 8.270 nan 0.000 0.429 65 D N -0.187 120.223 120.400 0.018 0.000 2.349 65 D HA 0.138 4.818 4.640 0.066 0.000 0.224 65 D C 1.030 177.374 176.300 0.073 0.000 1.029 65 D CA 0.644 54.669 54.000 0.042 0.000 0.879 65 D CB 0.020 40.847 40.800 0.045 0.000 0.906 65 D HN 0.461 nan 8.370 nan 0.000 0.528 66 G N -0.160 108.677 108.800 0.062 0.000 2.153 66 G HA2 -0.299 3.700 3.960 0.066 0.000 0.252 66 G HA3 -0.299 3.700 3.960 0.066 0.000 0.252 66 G C -0.212 174.824 174.900 0.228 0.000 0.994 66 G CA 0.150 45.327 45.100 0.129 0.000 0.698 66 G HN 0.459 nan 8.290 nan 0.000 0.521 67 E N -0.952 119.320 120.200 0.119 0.000 2.277 67 E HA 0.625 5.015 4.350 0.066 0.000 0.266 67 E C 0.092 176.690 176.600 -0.003 0.000 0.901 67 E CA -0.751 55.755 56.400 0.176 0.000 0.782 67 E CB 2.740 32.530 29.700 0.151 0.000 1.228 67 E HN 0.631 nan 8.360 nan 0.000 0.424 68 V N -1.061 118.868 119.914 0.024 0.000 2.581 68 V HA 0.476 4.636 4.120 0.066 0.000 0.303 68 V C -0.456 175.664 176.094 0.043 0.000 1.041 68 V CA -0.980 61.284 62.300 -0.060 0.000 0.907 68 V CB 1.510 33.262 31.823 -0.117 0.000 0.994 68 V HN 0.718 nan 8.190 nan 0.000 0.442 69 D N 3.321 123.731 120.400 0.016 0.000 2.437 69 D HA 0.586 5.266 4.640 0.066 0.000 0.259 69 D C 1.200 177.528 176.300 0.046 0.000 1.118 69 D CA -0.164 53.857 54.000 0.035 0.000 1.017 69 D CB 1.497 42.308 40.800 0.018 0.000 1.120 69 D HN 0.720 nan 8.370 nan 0.000 0.541 70 A N 0.124 122.971 122.820 0.045 0.000 1.917 70 A HA -0.293 4.066 4.320 0.066 0.000 0.219 70 A C 1.936 179.550 177.584 0.050 0.000 1.182 70 A CA 2.605 54.672 52.037 0.049 0.000 0.633 70 A CB -1.166 17.853 19.000 0.031 0.000 0.819 70 A HN 0.820 nan 8.150 nan 0.000 0.448 71 E N 0.453 120.674 120.200 0.035 0.000 2.106 71 E HA -0.198 4.192 4.350 0.066 0.000 0.192 71 E C 1.618 178.238 176.600 0.034 0.000 0.984 71 E CA 1.712 58.131 56.400 0.033 0.000 0.806 71 E CB -0.511 29.200 29.700 0.019 0.000 0.750 71 E HN 0.725 nan 8.360 nan 0.000 0.458 72 E N 0.220 120.430 120.200 0.016 0.000 2.107 72 E HA -0.095 4.294 4.350 0.066 0.000 0.191 72 E C 2.050 178.666 176.600 0.026 0.000 0.982 72 E CA 0.865 57.259 56.400 -0.010 0.000 0.809 72 E CB -0.195 29.464 29.700 -0.068 0.000 0.756 72 E HN 0.250 nan 8.360 nan 0.000 0.459 73 L N 1.632 122.900 121.223 0.075 0.000 2.042 73 L HA -0.251 4.128 4.340 0.066 0.000 0.210 73 L C 2.438 179.427 176.870 0.198 0.000 1.076 73 L CA 1.911 56.855 54.840 0.174 0.000 0.749 73 L CB -0.497 41.680 42.059 0.196 0.000 0.893 73 L HN 0.089 nan 8.230 nan 0.000 0.432 74 Q N -0.601 119.288 119.800 0.149 0.000 2.030 74 Q HA -0.256 4.124 4.340 0.066 0.000 0.204 74 Q C 2.366 178.464 176.000 0.164 0.000 0.986 74 Q CA 2.130 58.035 55.803 0.169 0.000 0.843 74 Q CB -0.145 28.666 28.738 0.122 0.000 0.904 74 Q HN 0.517 nan 8.270 nan 0.000 0.420 75 R N -0.096 120.470 120.500 0.111 0.000 2.083 75 R HA -0.188 4.191 4.340 0.066 0.000 0.237 75 R C 2.722 179.094 176.300 0.119 0.000 1.137 75 R CA 1.389 57.544 56.100 0.092 0.000 0.951 75 R CB -1.086 29.244 30.300 0.052 0.000 0.851 75 R HN 0.475 nan 8.270 nan 0.000 0.434 76 C N 1.205 120.586 119.300 0.135 0.000 2.413 76 C HA -0.097 4.402 4.460 0.066 0.000 0.278 76 C C 2.614 177.760 174.990 0.260 0.000 1.224 76 C CA 0.822 59.951 59.018 0.185 0.000 1.732 76 C CB -1.063 26.774 27.740 0.160 0.000 2.050 76 C HN 0.456 nan 8.230 nan 0.000 0.463 77 L N 0.416 121.850 121.223 0.352 0.000 2.042 77 L HA -0.142 4.238 4.340 0.066 0.000 0.210 77 L C 2.843 179.872 176.870 0.264 0.000 1.076 77 L CA 2.260 57.356 54.840 0.427 0.000 0.749 77 L CB -1.182 41.199 42.059 0.536 0.000 0.893 77 L HN 0.465 nan 8.230 nan 0.000 0.432 78 T N -0.792 113.877 114.554 0.191 0.000 2.614 78 T HA -0.243 4.146 4.350 0.066 0.000 0.263 78 T C 1.778 176.494 174.700 0.027 0.000 1.055 78 T CA 1.355 63.509 62.100 0.090 0.000 1.162 78 T CB -0.269 68.647 68.868 0.080 0.000 0.863 78 T HN 0.381 nan 8.240 nan 0.000 0.414 79 Q N 0.870 120.689 119.800 0.031 0.000 2.443 79 Q HA -0.085 4.295 4.340 0.066 0.000 0.213 79 Q C 2.453 178.264 176.000 -0.315 0.000 0.982 79 Q CA 1.125 56.920 55.803 -0.013 0.000 0.894 79 Q CB -0.245 28.566 28.738 0.121 0.000 0.947 79 Q HN 0.462 nan 8.270 nan 0.000 0.480 80 S N -0.678 114.820 115.700 -0.337 0.000 2.387 80 S HA -0.036 4.474 4.470 0.066 0.000 0.226 80 S C 1.640 176.089 174.600 -0.252 0.000 1.026 80 S CA 1.363 59.226 58.200 -0.561 0.000 0.972 80 S CB -0.162 63.081 63.200 0.073 0.000 0.814 80 S HN 0.611 nan 8.310 nan 0.000 0.477 81 G N 0.623 109.380 108.800 -0.071 0.000 2.194 81 G HA2 -0.258 3.742 3.960 0.066 0.000 0.236 81 G HA3 -0.258 3.742 3.960 0.066 0.000 0.236 81 G C 0.743 175.656 174.900 0.021 0.000 0.987 81 G CA 0.363 45.449 45.100 -0.024 0.000 0.635 81 G HN 0.641 nan 8.290 nan 0.000 0.520 82 I N 1.677 122.307 120.570 0.100 0.000 2.315 82 I HA -0.131 4.079 4.170 0.066 0.000 0.251 82 I C 2.027 178.152 176.117 0.014 0.000 1.125 82 I CA 2.296 63.634 61.300 0.064 0.000 1.392 82 I CB -0.103 37.924 38.000 0.046 0.000 1.065 82 I HN 0.599 nan 8.210 nan 0.000 0.424 83 N N -0.786 117.900 118.700 -0.023 0.000 2.214 83 N HA 0.114 4.894 4.740 0.066 0.000 0.214 83 N C 1.684 177.110 175.510 -0.139 0.000 1.132 83 N CA 0.498 53.499 53.050 -0.082 0.000 0.856 83 N CB 0.183 38.496 38.487 -0.290 0.000 1.020 83 N HN 0.289 nan 8.380 nan 0.000 0.509 84 G N 2.036 110.762 108.800 -0.122 0.000 2.703 84 G HA2 -0.401 3.599 3.960 0.066 0.000 0.222 84 G HA3 -0.401 3.599 3.960 0.066 0.000 0.222 84 G C 1.404 176.212 174.900 -0.153 0.000 1.183 84 G CA 2.003 47.035 45.100 -0.113 0.000 0.775 84 G HN 0.314 nan 8.290 nan 0.000 0.615 85 T N 0.058 114.440 114.554 -0.287 0.000 2.668 85 T HA 0.027 4.417 4.350 0.066 0.000 0.262 85 T C 1.491 176.056 174.700 -0.225 0.000 1.045 85 T CA 1.100 62.988 62.100 -0.352 0.000 1.152 85 T CB -0.327 68.129 68.868 -0.687 0.000 0.864 85 T HN 0.362 nan 8.240 nan 0.000 0.419 86 Y N 1.887 122.081 120.300 -0.177 0.000 2.390 86 Y HA 0.156 4.749 4.550 0.071 0.000 0.428 86 Y C 1.439 177.332 175.900 -0.011 0.000 1.338 86 Y CA -1.019 57.005 58.100 -0.127 0.000 1.977 86 Y CB 0.059 38.286 38.460 -0.389 0.000 1.730 86 Y HN 0.073 nan 8.280 nan 0.000 0.674 87 S N 2.874 118.763 115.700 0.316 0.000 2.481 87 S HA 0.195 4.705 4.470 0.066 0.000 0.276 87 S C -2.537 172.106 174.600 0.072 0.000 1.247 87 S CA -1.530 56.790 58.200 0.199 0.000 1.053 87 S CB 0.198 63.554 63.200 0.261 0.000 0.925 87 S HN 0.252 nan 8.310 nan 0.000 0.491 88 P HA 0.092 nan 4.420 nan 0.000 0.268 88 P C -0.437 176.815 177.300 -0.080 0.000 1.208 88 P CA -0.330 62.702 63.100 -0.113 0.000 0.777 88 P CB 0.261 31.947 31.700 -0.025 0.000 0.875 89 F N 0.245 120.238 119.950 0.072 0.000 2.496 89 F HA 0.134 4.700 4.527 0.064 0.000 0.344 89 F C 1.758 177.568 175.800 0.018 0.000 1.155 89 F CA 0.149 58.160 58.000 0.018 0.000 1.302 89 F CB -0.170 38.836 39.000 0.009 0.000 1.159 89 F HN 0.260 nan 8.300 nan 0.000 0.595 90 S N 2.122 117.957 115.700 0.224 0.000 2.654 90 S HA 0.362 4.871 4.470 0.066 0.000 0.283 90 S C 0.692 175.345 174.600 0.088 0.000 1.180 90 S CA -0.850 57.418 58.200 0.113 0.000 1.021 90 S CB 1.317 64.558 63.200 0.069 0.000 1.018 90 S HN 0.655 nan 8.310 nan 0.000 0.532 91 L N 0.906 122.164 121.223 0.059 0.000 2.127 91 L HA 0.014 4.394 4.340 0.066 0.000 0.211 91 L C 2.393 179.275 176.870 0.020 0.000 1.089 91 L CA 2.254 57.119 54.840 0.042 0.000 0.757 91 L CB -1.069 41.009 42.059 0.031 0.000 0.899 91 L HN 0.964 nan 8.230 nan 0.000 0.434 92 E N -0.803 119.405 120.200 0.013 0.000 2.072 92 E HA -0.167 4.222 4.350 0.066 0.000 0.191 92 E C 2.033 178.620 176.600 -0.022 0.000 0.985 92 E CA 1.925 58.322 56.400 -0.005 0.000 0.801 92 E CB -0.456 29.242 29.700 -0.003 0.000 0.750 92 E HN 0.532 nan 8.360 nan 0.000 0.452 93 T N -0.380 114.160 114.554 -0.023 0.000 2.684 93 T HA -0.191 4.199 4.350 0.066 0.000 0.267 93 T C 2.043 176.674 174.700 -0.115 0.000 1.036 93 T CA 1.435 63.483 62.100 -0.087 0.000 1.148 93 T CB -0.730 68.076 68.868 -0.103 0.000 0.863 93 T HN 0.290 nan 8.240 nan 0.000 0.436 94 C N 1.086 120.347 119.300 -0.065 0.000 2.422 94 C HA -0.007 4.492 4.460 0.066 0.000 0.279 94 C C 2.869 177.847 174.990 -0.020 0.000 1.305 94 C CA 0.480 59.473 59.018 -0.042 0.000 1.757 94 C CB -1.046 26.710 27.740 0.027 0.000 1.962 94 C HN 0.513 nan 8.230 nan 0.000 0.499 95 R N 0.373 120.862 120.500 -0.018 0.000 2.115 95 R HA 0.014 4.393 4.340 0.066 0.000 0.230 95 R C 1.903 178.187 176.300 -0.028 0.000 1.111 95 R CA 1.194 57.286 56.100 -0.013 0.000 0.976 95 R CB -0.192 30.099 30.300 -0.016 0.000 0.870 95 R HN 0.559 nan 8.270 nan 0.000 0.445 96 I N 0.126 120.666 120.570 -0.050 0.000 2.439 96 I HA -0.229 3.981 4.170 0.066 0.000 0.251 96 I C 2.215 178.300 176.117 -0.052 0.000 1.139 96 I CA 1.064 62.327 61.300 -0.062 0.000 1.438 96 I CB -0.192 37.755 38.000 -0.089 0.000 1.085 96 I HN 0.172 nan 8.210 nan 0.000 0.427 97 M N 0.480 120.043 119.600 -0.061 0.000 2.086 97 M HA -0.210 4.310 4.480 0.066 0.000 0.261 97 M C 2.427 178.728 176.300 0.000 0.000 1.067 97 M CA 2.057 57.331 55.300 -0.043 0.000 1.116 97 M CB -0.368 32.188 32.600 -0.073 0.000 1.348 97 M HN 0.179 nan 8.290 nan 0.000 0.407 98 I N 0.119 120.698 120.570 0.015 0.000 2.179 98 I HA -0.249 3.961 4.170 0.066 0.000 0.242 98 I C 2.699 178.831 176.117 0.025 0.000 1.088 98 I CA 1.208 62.532 61.300 0.040 0.000 1.357 98 I CB -0.510 37.521 38.000 0.053 0.000 1.051 98 I HN 0.266 nan 8.210 nan 0.000 0.409 99 A N 0.444 123.268 122.820 0.007 0.000 1.978 99 A HA -0.276 4.084 4.320 0.066 0.000 0.220 99 A C 2.394 179.984 177.584 0.010 0.000 1.170 99 A CA 1.799 53.837 52.037 0.002 0.000 0.636 99 A CB -0.688 18.297 19.000 -0.024 0.000 0.810 99 A HN 0.504 nan 8.150 nan 0.000 0.448 100 M N -1.571 118.036 119.600 0.011 0.000 2.279 100 M HA -0.065 4.455 4.480 0.066 0.000 0.264 100 M C 0.378 176.700 176.300 0.035 0.000 1.062 100 M CA 1.517 56.836 55.300 0.031 0.000 1.099 100 M CB 0.062 32.687 32.600 0.042 0.000 1.394 100 M HN 0.269 nan 8.290 nan 0.000 0.426 101 L N -0.375 120.862 121.223 0.024 0.000 2.959 101 L HA 0.254 4.633 4.340 0.066 0.000 0.259 101 L C -0.192 176.678 176.870 -0.000 0.000 1.185 101 L CA 0.267 55.115 54.840 0.015 0.000 0.998 101 L CB 0.085 42.152 42.059 0.013 0.000 1.337 101 L HN 0.036 nan 8.230 nan 0.000 0.555 102 D N 0.044 120.442 120.400 -0.004 0.000 2.558 102 D HA 0.100 4.780 4.640 0.066 0.000 0.221 102 D C 1.448 177.650 176.300 -0.162 0.000 1.143 102 D CA 0.176 54.153 54.000 -0.038 0.000 1.010 102 D CB 0.423 41.226 40.800 0.004 0.000 1.068 102 D HN 0.081 nan 8.370 nan 0.000 0.511 103 R N 0.798 121.184 120.500 -0.190 0.000 2.153 103 R HA -0.036 4.344 4.340 0.066 0.000 0.218 103 R C 1.065 177.009 176.300 -0.593 0.000 1.072 103 R CA 1.057 56.961 56.100 -0.326 0.000 0.990 103 R CB 0.190 30.409 30.300 -0.134 0.000 0.889 103 R HN 0.426 nan 8.270 nan 0.000 0.452 104 D N -0.288 119.907 120.400 -0.342 0.000 2.340 104 D HA -0.099 4.581 4.640 0.066 0.000 0.220 104 D C -0.317 175.894 176.300 -0.149 0.000 1.039 104 D CA 0.159 54.033 54.000 -0.210 0.000 0.866 104 D CB -0.188 40.579 40.800 -0.055 0.000 0.913 104 D HN 0.239 nan 8.370 nan 0.000 0.523 105 H N 0.628 119.717 119.070 0.032 0.000 2.672 105 H HA -0.128 4.468 4.556 0.066 0.000 0.325 105 H C 0.827 176.168 175.328 0.021 0.000 1.158 105 H CA 1.199 57.261 56.048 0.023 0.000 1.134 105 H CB -2.508 27.266 29.762 0.019 0.000 1.553 105 H HN 0.467 nan 8.280 nan 0.000 0.419 106 T N -4.560 110.043 114.554 0.082 0.000 2.975 106 T HA 0.398 4.787 4.350 0.066 0.000 0.257 106 T C 1.737 176.469 174.700 0.054 0.000 1.003 106 T CA 0.786 62.926 62.100 0.066 0.000 0.932 106 T CB 0.944 69.844 68.868 0.053 0.000 1.087 106 T HN 0.990 nan 8.240 nan 0.000 0.512 107 G N 1.378 110.209 108.800 0.052 0.000 2.143 107 G HA2 -0.217 3.783 3.960 0.066 0.000 0.249 107 G HA3 -0.217 3.783 3.960 0.066 0.000 0.249 107 G C -0.106 174.823 174.900 0.049 0.000 0.981 107 G CA 0.435 45.561 45.100 0.043 0.000 0.665 107 G HN 0.715 nan 8.290 nan 0.000 0.528 108 K N -1.036 119.400 120.400 0.060 0.000 2.378 108 K HA 0.827 5.187 4.320 0.066 0.000 0.244 108 K C -0.442 176.224 176.600 0.111 0.000 1.039 108 K CA -0.983 55.352 56.287 0.081 0.000 0.863 108 K CB 1.929 34.474 32.500 0.075 0.000 1.326 108 K HN 0.144 nan 8.250 nan 0.000 0.460 109 M N 0.744 120.446 119.600 0.171 0.000 2.326 109 M HA 0.413 4.933 4.480 0.066 0.000 0.292 109 M C -0.845 175.667 176.300 0.353 0.000 1.081 109 M CA -0.440 54.998 55.300 0.230 0.000 0.919 109 M CB 1.909 34.669 32.600 0.268 0.000 1.634 109 M HN 0.774 nan 8.290 nan 0.000 0.451 110 G N 1.565 110.527 108.800 0.270 0.000 2.522 110 G HA2 0.325 4.325 3.960 0.066 0.000 0.304 110 G HA3 0.325 4.325 3.960 0.066 0.000 0.304 110 G C -0.231 174.742 174.900 0.121 0.000 1.210 110 G CA -0.482 44.796 45.100 0.296 0.000 0.960 110 G HN 0.816 nan 8.290 nan 0.000 0.497 111 F N 0.070 119.855 119.950 -0.276 0.000 2.293 111 F HA -0.064 4.503 4.527 0.066 0.000 0.300 111 F C 2.374 178.071 175.800 -0.172 0.000 1.086 111 F CA 1.094 58.727 58.000 -0.612 0.000 1.375 111 F CB 0.146 38.837 39.000 -0.514 0.000 1.045 111 F HN 0.342 nan 8.300 nan 0.000 0.516 112 N N 0.208 118.867 118.700 -0.068 0.000 2.171 112 N HA -0.099 4.680 4.740 0.066 0.000 0.184 112 N C 2.013 177.457 175.510 -0.110 0.000 1.021 112 N CA 1.270 54.261 53.050 -0.097 0.000 0.854 112 N CB -0.363 38.117 38.487 -0.012 0.000 0.994 112 N HN 0.348 nan 8.380 nan 0.000 0.426 113 A N 0.342 123.136 122.820 -0.043 0.000 1.968 113 A HA -0.078 4.282 4.320 0.066 0.000 0.217 113 A C 1.982 179.542 177.584 -0.039 0.000 1.169 113 A CA 0.556 52.580 52.037 -0.022 0.000 0.638 113 A CB -0.772 18.248 19.000 0.033 0.000 0.812 113 A HN 0.300 nan 8.150 nan 0.000 0.446 114 F N 0.850 120.681 119.950 -0.199 0.000 2.171 114 F HA -0.135 4.432 4.527 0.066 0.000 0.300 114 F C 2.091 177.751 175.800 -0.233 0.000 1.090 114 F CA 1.970 59.854 58.000 -0.193 0.000 1.293 114 F CB -0.042 38.744 39.000 -0.356 0.000 1.013 114 F HN 0.108 nan 8.300 nan 0.000 0.486 115 K N 0.116 120.344 120.400 -0.287 0.000 2.097 115 K HA -0.176 4.184 4.320 0.066 0.000 0.206 115 K C 1.935 178.442 176.600 -0.155 0.000 1.049 115 K CA 1.755 57.887 56.287 -0.258 0.000 0.933 115 K CB -0.237 32.075 32.500 -0.314 0.000 0.717 115 K HN 0.425 nan 8.250 nan 0.000 0.442 116 E N 0.775 120.881 120.200 -0.156 0.000 2.072 116 E HA -0.191 4.199 4.350 0.066 0.000 0.191 116 E C 1.991 178.479 176.600 -0.185 0.000 0.985 116 E CA 0.694 57.012 56.400 -0.137 0.000 0.801 116 E CB -0.071 29.567 29.700 -0.103 0.000 0.750 116 E HN 0.091 nan 8.360 nan 0.000 0.452 117 L N 1.263 122.355 121.223 -0.219 0.000 1.970 117 L HA -0.202 4.177 4.340 0.066 0.000 0.212 117 L C 2.097 178.791 176.870 -0.294 0.000 1.071 117 L CA 1.861 56.545 54.840 -0.260 0.000 0.751 117 L CB -0.760 41.102 42.059 -0.329 0.000 0.889 117 L HN 0.365 nan 8.230 nan 0.000 0.432 118 W N 0.376 121.352 121.300 -0.541 0.000 2.304 118 W HA -0.343 4.358 4.660 0.068 0.000 0.315 118 W C 2.254 178.623 176.519 -0.250 0.000 1.233 118 W CA 2.628 59.739 57.345 -0.390 0.000 1.261 118 W CB -0.395 28.852 29.460 -0.356 0.000 1.150 118 W HN 0.434 nan 8.180 nan 0.000 0.494 119 A N 0.755 123.507 122.820 -0.113 0.000 1.883 119 A HA -0.120 4.240 4.320 0.066 0.000 0.217 119 A C 2.170 179.526 177.584 -0.380 0.000 1.186 119 A CA 2.926 54.853 52.037 -0.183 0.000 0.624 119 A CB -1.398 17.525 19.000 -0.128 0.000 0.822 119 A HN 0.330 nan 8.150 nan 0.000 0.444 120 A N -0.416 122.099 122.820 -0.509 0.000 1.933 120 A HA 0.001 4.361 4.320 0.066 0.000 0.218 120 A C 2.186 179.177 177.584 -0.988 0.000 1.175 120 A CA 1.431 52.886 52.037 -0.971 0.000 0.628 120 A CB -0.554 17.777 19.000 -1.115 0.000 0.814 120 A HN 0.480 nan 8.150 nan 0.000 0.444 121 L N -0.757 120.160 121.223 -0.510 0.000 1.976 121 L HA -0.220 4.160 4.340 0.066 0.000 0.209 121 L C 2.334 179.099 176.870 -0.174 0.000 1.071 121 L CA 1.864 56.588 54.840 -0.194 0.000 0.746 121 L CB -0.835 41.087 42.059 -0.229 0.000 0.890 121 L HN 0.374 nan 8.230 nan 0.000 0.432 122 N N 0.089 118.564 118.700 -0.376 0.000 2.205 122 N HA -0.170 4.609 4.740 0.066 0.000 0.186 122 N C 1.782 177.225 175.510 -0.112 0.000 1.015 122 N CA 1.396 54.295 53.050 -0.252 0.000 0.862 122 N CB -0.219 38.064 38.487 -0.339 0.000 0.986 122 N HN 0.348 nan 8.380 nan 0.000 0.429 123 A N 0.104 122.799 122.820 -0.208 0.000 1.873 123 A HA -0.106 4.253 4.320 0.066 0.000 0.215 123 A C 1.576 179.185 177.584 0.042 0.000 1.186 123 A CA 0.925 52.869 52.037 -0.155 0.000 0.616 123 A CB -0.746 18.050 19.000 -0.340 0.000 0.823 123 A HN 0.368 nan 8.150 nan 0.000 0.442 124 W N 0.374 121.722 121.300 0.079 0.000 2.402 124 W HA -0.035 4.667 4.660 0.070 0.000 0.286 124 W C 2.195 178.933 176.519 0.365 0.000 1.221 124 W CA 1.137 58.601 57.345 0.198 0.000 1.257 124 W CB -0.621 28.899 29.460 0.099 0.000 1.120 124 W HN 0.440 nan 8.180 nan 0.000 0.551 125 K N 1.052 121.749 120.400 0.495 0.000 2.097 125 K HA -0.188 4.172 4.320 0.066 0.000 0.206 125 K C 1.700 178.516 176.600 0.361 0.000 1.049 125 K CA 1.658 58.242 56.287 0.495 0.000 0.933 125 K CB -0.088 32.618 32.500 0.343 0.000 0.717 125 K HN 0.093 nan 8.250 nan 0.000 0.442 126 E N 0.425 120.772 120.200 0.244 0.000 2.038 126 E HA -0.189 4.201 4.350 0.066 0.000 0.195 126 E C 1.857 178.577 176.600 0.200 0.000 1.000 126 E CA 1.346 57.848 56.400 0.171 0.000 0.803 126 E CB -0.121 29.642 29.700 0.106 0.000 0.750 126 E HN 0.362 nan 8.360 nan 0.000 0.448 127 N N 0.635 119.497 118.700 0.271 0.000 2.166 127 N HA -0.171 4.609 4.740 0.066 0.000 0.186 127 N C 1.634 177.277 175.510 0.222 0.000 1.019 127 N CA 0.824 54.033 53.050 0.266 0.000 0.856 127 N CB -0.520 38.191 38.487 0.372 0.000 0.993 127 N HN 0.107 nan 8.380 nan 0.000 0.426 128 F N 1.738 121.723 119.950 0.057 0.000 2.095 128 F HA -0.100 4.462 4.527 0.060 0.000 0.298 128 F C 2.309 178.022 175.800 -0.145 0.000 1.104 128 F CA 1.355 59.190 58.000 -0.276 0.000 1.232 128 F CB -0.245 38.568 39.000 -0.311 0.000 0.987 128 F HN -0.061 nan 8.300 nan 0.000 0.475 129 M N -0.460 119.196 119.600 0.093 0.000 2.117 129 M HA -0.184 4.336 4.480 0.066 0.000 0.262 129 M C 2.135 178.397 176.300 -0.063 0.000 1.065 129 M CA 2.219 57.520 55.300 0.003 0.000 1.114 129 M CB -0.952 31.705 32.600 0.094 0.000 1.361 129 M HN 0.328 nan 8.290 nan 0.000 0.408 130 T N -1.696 112.851 114.554 -0.012 0.000 3.035 130 T HA -0.001 4.389 4.350 0.066 0.000 0.268 130 T C 1.371 176.044 174.700 -0.045 0.000 1.109 130 T CA 1.065 63.157 62.100 -0.015 0.000 1.119 130 T CB -0.725 68.158 68.868 0.026 0.000 0.900 130 T HN 0.369 nan 8.240 nan 0.000 0.503 131 V N -1.879 117.976 119.914 -0.098 0.000 3.590 131 V HA 0.289 4.449 4.120 0.066 0.000 0.265 131 V C 0.969 176.946 176.094 -0.195 0.000 1.239 131 V CA 0.097 62.334 62.300 -0.105 0.000 1.117 131 V CB -0.414 31.361 31.823 -0.080 0.000 0.818 131 V HN 0.222 nan 8.190 nan 0.000 0.451 132 D N 1.689 121.912 120.400 -0.295 0.000 2.600 132 D HA 0.090 4.770 4.640 0.066 0.000 0.226 132 D C 1.661 177.850 176.300 -0.185 0.000 1.119 132 D CA 0.115 53.908 54.000 -0.344 0.000 1.051 132 D CB 0.381 40.913 40.800 -0.446 0.000 1.106 132 D HN 0.297 nan 8.370 nan 0.000 0.491 133 Q N 1.098 120.816 119.800 -0.136 0.000 2.124 133 Q HA -0.201 4.179 4.340 0.066 0.000 0.215 133 Q C 0.954 176.905 176.000 -0.083 0.000 1.015 133 Q CA 1.703 57.453 55.803 -0.088 0.000 0.890 133 Q CB -0.204 28.488 28.738 -0.077 0.000 0.966 133 Q HN 0.705 nan 8.270 nan 0.000 0.412 134 D N -1.250 119.091 120.400 -0.098 0.000 2.424 134 D HA 0.459 5.139 4.640 0.066 0.000 0.239 134 D C 0.336 176.585 176.300 -0.085 0.000 1.246 134 D CA -0.087 53.865 54.000 -0.079 0.000 1.129 134 D CB 0.269 41.023 40.800 -0.076 0.000 1.199 134 D HN 0.116 nan 8.370 nan 0.000 0.584 135 G N -2.646 106.113 108.800 -0.069 0.000 2.733 135 G HA2 0.458 4.457 3.960 0.066 0.000 0.297 135 G HA3 0.458 4.457 3.960 0.066 0.000 0.297 135 G C -0.337 174.544 174.900 -0.032 0.000 1.422 135 G CA 0.026 45.101 45.100 -0.041 0.000 0.942 135 G HN 0.954 nan 8.290 nan 0.000 0.510 136 S N -1.257 114.443 115.700 0.000 0.000 1.633 136 S HA 0.269 4.779 4.470 0.066 0.000 0.138 136 S C 1.488 176.107 174.600 0.031 0.000 0.593 136 S CA 1.243 59.443 58.200 -0.001 0.000 1.685 136 S CB -0.591 62.569 63.200 -0.068 0.000 0.958 136 S HN 2.730 nan 8.310 nan 0.000 0.353 137 G N 1.229 110.014 108.800 -0.025 0.000 2.144 137 G HA2 0.006 4.006 3.960 0.066 0.000 0.218 137 G HA3 0.006 4.006 3.960 0.066 0.000 0.218 137 G C 0.075 174.873 174.900 -0.169 0.000 0.988 137 G CA 0.511 45.502 45.100 -0.181 0.000 0.659 137 G HN 1.895 nan 8.290 nan 0.000 0.522 138 T N -2.106 112.281 114.554 -0.279 0.000 2.886 138 T HA 0.813 5.203 4.350 0.066 0.000 0.292 138 T C -0.024 174.484 174.700 -0.320 0.000 1.012 138 T CA -0.208 61.697 62.100 -0.325 0.000 0.982 138 T CB 2.689 71.201 68.868 -0.593 0.000 1.018 138 T HN 1.594 nan 8.240 nan 0.000 0.451 139 V N 0.121 119.899 119.914 -0.227 0.000 2.975 139 V HA 0.746 4.906 4.120 0.066 0.000 0.318 139 V C -0.192 175.878 176.094 -0.040 0.000 1.077 139 V CA -1.145 61.026 62.300 -0.214 0.000 1.000 139 V CB 1.205 32.879 31.823 -0.248 0.000 1.066 139 V HN 1.019 nan 8.190 nan 0.000 0.452 140 E N 0.024 120.227 120.200 0.006 0.000 2.232 140 E HA 0.396 4.786 4.350 0.066 0.000 0.265 140 E C 0.730 177.469 176.600 0.232 0.000 1.001 140 E CA -0.598 55.877 56.400 0.125 0.000 0.870 140 E CB 1.363 31.094 29.700 0.052 0.000 1.175 140 E HN 0.801 nan 8.360 nan 0.000 0.407 141 H N 0.491 119.597 119.070 0.059 0.000 2.267 141 H HA -0.240 4.345 4.556 0.048 0.000 0.291 141 H C 2.079 177.455 175.328 0.080 0.000 1.094 141 H CA 1.669 57.760 56.048 0.071 0.000 1.227 141 H CB -0.058 29.744 29.762 0.067 0.000 1.351 141 H HN 0.577 nan 8.280 nan 0.000 0.483 142 H N 1.522 120.681 119.070 0.147 0.000 2.352 142 H HA -0.113 4.480 4.556 0.063 0.000 0.299 142 H C 1.773 177.131 175.328 0.050 0.000 1.097 142 H CA 1.688 57.780 56.048 0.073 0.000 1.311 142 H CB 0.074 29.858 29.762 0.038 0.000 1.377 142 H HN 0.547 nan 8.280 nan 0.000 0.504 143 E N -0.007 120.314 120.200 0.201 0.000 2.153 143 E HA -0.154 4.236 4.350 0.066 0.000 0.194 143 E C 2.331 178.966 176.600 0.058 0.000 0.988 143 E CA 0.834 57.294 56.400 0.101 0.000 0.811 143 E CB 0.002 29.712 29.700 0.017 0.000 0.746 143 E HN 0.285 nan 8.360 nan 0.000 0.466 144 L N 1.028 122.298 121.223 0.078 0.000 2.095 144 L HA -0.057 4.323 4.340 0.066 0.000 0.204 144 L C 2.170 179.065 176.870 0.041 0.000 1.080 144 L CA 1.460 56.361 54.840 0.101 0.000 0.759 144 L CB -0.092 42.018 42.059 0.086 0.000 0.914 144 L HN -0.138 nan 8.230 nan 0.000 0.439 145 R N -0.718 119.773 120.500 -0.014 0.000 2.105 145 R HA -0.185 4.195 4.340 0.066 0.000 0.239 145 R C 2.226 178.491 176.300 -0.057 0.000 1.135 145 R CA 1.904 57.972 56.100 -0.053 0.000 0.967 145 R CB -0.381 29.861 30.300 -0.097 0.000 0.861 145 R HN 0.581 nan 8.270 nan 0.000 0.442 146 Q N -0.310 119.436 119.800 -0.091 0.000 2.167 146 Q HA -0.081 4.298 4.340 0.066 0.000 0.202 146 Q C 2.132 178.154 176.000 0.036 0.000 0.970 146 Q CA 1.340 57.111 55.803 -0.053 0.000 0.855 146 Q CB -0.038 28.663 28.738 -0.062 0.000 0.911 146 Q HN 0.355 nan 8.270 nan 0.000 0.438 147 A N 0.848 123.720 122.820 0.086 0.000 1.930 147 A HA -0.129 4.231 4.320 0.066 0.000 0.217 147 A C 1.992 179.654 177.584 0.130 0.000 1.175 147 A CA 0.898 53.035 52.037 0.168 0.000 0.627 147 A CB -0.437 18.768 19.000 0.343 0.000 0.815 147 A HN 0.268 nan 8.150 nan 0.000 0.443 148 I N -0.443 120.173 120.570 0.076 0.000 2.315 148 I HA -0.155 4.055 4.170 0.066 0.000 0.248 148 I C 2.589 178.799 176.117 0.156 0.000 1.117 148 I CA 1.084 62.436 61.300 0.087 0.000 1.404 148 I CB -0.388 37.607 38.000 -0.009 0.000 1.071 148 I HN 0.398 nan 8.210 nan 0.000 0.419 149 G N 0.527 109.380 108.800 0.087 0.000 2.484 149 G HA2 -0.195 3.805 3.960 0.066 0.000 0.218 149 G HA3 -0.195 3.805 3.960 0.066 0.000 0.218 149 G C 1.579 176.521 174.900 0.069 0.000 1.130 149 G CA 0.155 45.300 45.100 0.075 0.000 0.784 149 G HN 0.211 nan 8.290 nan 0.000 0.543 150 L N 0.343 121.615 121.223 0.083 0.000 2.156 150 L HA 0.260 4.640 4.340 0.066 0.000 0.208 150 L C 2.551 179.470 176.870 0.081 0.000 1.095 150 L CA 1.229 56.117 54.840 0.080 0.000 0.770 150 L CB -0.265 41.857 42.059 0.104 0.000 0.914 150 L HN 0.196 nan 8.230 nan 0.000 0.439 151 M N -1.380 118.290 119.600 0.117 0.000 2.659 151 M HA 0.177 4.697 4.480 0.066 0.000 0.243 151 M C 1.294 177.517 176.300 -0.129 0.000 1.111 151 M CA 0.839 56.189 55.300 0.084 0.000 1.070 151 M CB -0.155 32.586 32.600 0.235 0.000 1.525 151 M HN 0.438 nan 8.290 nan 0.000 0.517 152 G N -0.338 108.400 108.800 -0.104 0.000 2.179 152 G HA2 -0.234 3.765 3.960 0.066 0.000 0.220 152 G HA3 -0.234 3.765 3.960 0.066 0.000 0.220 152 G C -0.295 174.470 174.900 -0.224 0.000 0.990 152 G CA -0.637 44.352 45.100 -0.184 0.000 0.646 152 G HN 0.449 nan 8.290 nan 0.000 0.517 153 Y N 0.125 120.424 120.300 -0.001 0.000 2.299 153 Y HA 0.714 5.304 4.550 0.068 0.000 0.326 153 Y C 1.098 176.986 175.900 -0.020 0.000 1.164 153 Y CA -0.771 57.319 58.100 -0.018 0.000 1.234 153 Y CB 0.983 39.424 38.460 -0.032 0.000 1.219 153 Y HN -0.004 nan 8.280 nan 0.000 0.497 154 R N 4.538 125.116 120.500 0.129 0.000 2.587 154 R HA 0.361 4.740 4.340 0.066 0.000 0.283 154 R C -1.753 174.576 176.300 0.048 0.000 1.472 154 R CA -0.208 55.930 56.100 0.063 0.000 1.578 154 R CB -0.528 29.791 30.300 0.032 0.000 1.130 154 R HN 0.812 nan 8.270 nan 0.000 0.602 155 L N 1.261 122.509 121.223 0.043 0.000 2.399 155 L HA 0.423 4.803 4.340 0.066 0.000 0.265 155 L C 1.026 177.896 176.870 -0.001 0.000 1.089 155 L CA -0.711 54.132 54.840 0.006 0.000 0.802 155 L CB 1.494 43.541 42.059 -0.021 0.000 1.180 155 L HN 0.418 nan 8.230 nan 0.000 0.454 156 S N 0.520 116.215 115.700 -0.009 0.000 2.617 156 S HA 0.292 4.801 4.470 0.066 0.000 0.269 156 S C -1.977 172.619 174.600 -0.007 0.000 1.292 156 S CA -1.082 57.115 58.200 -0.006 0.000 1.010 156 S CB 1.312 64.509 63.200 -0.006 0.000 0.944 156 S HN 0.386 nan 8.310 nan 0.000 0.536 157 P HA -0.212 nan 4.420 nan 0.000 0.215 157 P C 1.799 179.098 177.300 -0.002 0.000 1.157 157 P CA 1.478 64.578 63.100 0.000 0.000 0.874 157 P CB -0.070 31.633 31.700 0.006 0.000 0.790 158 Q N -0.972 118.827 119.800 -0.003 0.000 2.050 158 Q HA -0.131 4.249 4.340 0.066 0.000 0.202 158 Q C 1.881 177.873 176.000 -0.014 0.000 0.980 158 Q CA 2.043 57.843 55.803 -0.005 0.000 0.840 158 Q CB -2.346 26.390 28.738 -0.004 0.000 0.898 158 Q HN 0.190 nan 8.270 nan 0.000 0.424 159 T N 2.600 117.142 114.554 -0.020 0.000 2.708 159 T HA -0.035 4.354 4.350 0.066 0.000 0.266 159 T C 2.144 176.821 174.700 -0.038 0.000 1.037 159 T CA 1.189 63.270 62.100 -0.032 0.000 1.146 159 T CB -0.302 68.542 68.868 -0.039 0.000 0.865 159 T HN 0.154 nan 8.240 nan 0.000 0.435 160 L N 0.749 121.952 121.223 -0.032 0.000 2.042 160 L HA -0.169 4.211 4.340 0.066 0.000 0.210 160 L C 2.908 179.763 176.870 -0.026 0.000 1.076 160 L CA 1.363 56.183 54.840 -0.033 0.000 0.749 160 L CB -1.124 40.920 42.059 -0.024 0.000 0.893 160 L HN 0.331 nan 8.230 nan 0.000 0.432 161 T N -1.327 113.219 114.554 -0.014 0.000 2.684 161 T HA -0.209 4.181 4.350 0.066 0.000 0.267 161 T C 1.864 176.551 174.700 -0.023 0.000 1.036 161 T CA 1.991 64.087 62.100 -0.006 0.000 1.148 161 T CB -0.400 68.472 68.868 0.006 0.000 0.863 161 T HN 0.353 nan 8.240 nan 0.000 0.436 162 T N 2.323 116.858 114.554 -0.030 0.000 2.652 162 T HA -0.047 4.342 4.350 0.066 0.000 0.267 162 T C 1.993 176.653 174.700 -0.066 0.000 1.039 162 T CA 1.174 63.246 62.100 -0.047 0.000 1.153 162 T CB -0.525 68.315 68.868 -0.047 0.000 0.863 162 T HN 0.325 nan 8.240 nan 0.000 0.428 163 I N 0.802 121.342 120.570 -0.050 0.000 2.163 163 I HA -0.190 4.020 4.170 0.066 0.000 0.243 163 I C 2.503 178.639 176.117 0.031 0.000 1.085 163 I CA 1.159 62.449 61.300 -0.017 0.000 1.347 163 I CB -0.618 37.377 38.000 -0.008 0.000 1.044 163 I HN 0.114 nan 8.210 nan 0.000 0.408 164 V N 0.912 120.817 119.914 -0.015 0.000 2.295 164 V HA -0.282 3.878 4.120 0.066 0.000 0.246 164 V C 2.361 178.385 176.094 -0.116 0.000 1.049 164 V CA 1.833 64.087 62.300 -0.076 0.000 1.024 164 V CB -0.724 30.992 31.823 -0.178 0.000 0.648 164 V HN 0.394 nan 8.190 nan 0.000 0.447 165 K N -0.111 120.232 120.400 -0.095 0.000 2.280 165 K HA -0.216 4.144 4.320 0.066 0.000 0.202 165 K C 2.296 178.839 176.600 -0.095 0.000 1.047 165 K CA 1.228 57.474 56.287 -0.069 0.000 0.942 165 K CB -0.186 32.292 32.500 -0.037 0.000 0.739 165 K HN 0.234 nan 8.250 nan 0.000 0.457 166 R N 0.476 120.875 120.500 -0.168 0.000 2.090 166 R HA -0.116 4.264 4.340 0.066 0.000 0.228 166 R C 0.700 176.763 176.300 -0.395 0.000 1.110 166 R CA 1.592 57.485 56.100 -0.346 0.000 0.973 166 R CB -0.172 29.791 30.300 -0.562 0.000 0.869 166 R HN 0.197 nan 8.270 nan 0.000 0.440 167 Y N -0.586 119.679 120.300 -0.058 0.000 2.681 167 Y HA 0.433 5.018 4.550 0.058 0.000 0.267 167 Y C -0.012 175.895 175.900 0.012 0.000 1.166 167 Y CA -0.344 57.741 58.100 -0.025 0.000 1.209 167 Y CB 0.419 38.861 38.460 -0.029 0.000 1.161 167 Y HN -0.076 nan 8.280 nan 0.000 0.534 168 S N 1.651 117.412 115.700 0.102 0.000 2.480 168 S HA 0.464 4.973 4.470 0.066 0.000 0.286 168 S C -0.411 174.285 174.600 0.159 0.000 1.180 168 S CA -0.660 57.615 58.200 0.124 0.000 1.075 168 S CB 0.282 63.517 63.200 0.059 0.000 0.996 168 S HN 0.317 nan 8.310 nan 0.000 0.487 169 K N 3.873 124.408 120.400 0.225 0.000 2.579 169 K HA 0.331 4.690 4.320 0.066 0.000 0.225 169 K C -0.680 176.056 176.600 0.227 0.000 0.992 169 K CA -0.610 55.804 56.287 0.211 0.000 1.018 169 K CB 0.579 33.226 32.500 0.244 0.000 1.249 169 K HN 0.748 nan 8.250 nan 0.000 0.489 170 N N 1.739 120.539 118.700 0.166 0.000 2.771 170 N HA -0.158 4.622 4.740 0.066 0.000 0.249 170 N C 0.580 176.172 175.510 0.136 0.000 1.069 170 N CA 1.114 54.243 53.050 0.133 0.000 0.688 170 N CB -1.102 37.461 38.487 0.126 0.000 0.928 170 N HN 0.991 nan 8.380 nan 0.000 0.551 171 G N -0.868 108.054 108.800 0.203 0.000 2.212 171 G HA2 -0.392 3.607 3.960 0.066 0.000 0.267 171 G HA3 -0.392 3.607 3.960 0.066 0.000 0.267 171 G C 0.177 175.222 174.900 0.241 0.000 1.002 171 G CA 1.124 46.346 45.100 0.204 0.000 0.729 171 G HN 0.643 nan 8.290 nan 0.000 0.517 172 R N -1.098 119.539 120.500 0.228 0.000 2.778 172 R HA 0.779 5.159 4.340 0.066 0.000 0.277 172 R C -0.445 175.960 176.300 0.174 0.000 0.977 172 R CA -0.967 55.205 56.100 0.120 0.000 0.950 172 R CB 1.647 31.948 30.300 0.002 0.000 1.165 172 R HN 0.163 nan 8.270 nan 0.000 0.474 173 I N 2.621 123.245 120.570 0.089 0.000 2.476 173 I HA 0.253 4.463 4.170 0.066 0.000 0.281 173 I C -0.674 175.539 176.117 0.160 0.000 1.040 173 I CA -0.427 60.985 61.300 0.186 0.000 1.094 173 I CB 0.978 39.081 38.000 0.172 0.000 1.219 173 I HN 0.378 nan 8.210 nan 0.000 0.450 174 F N 4.194 124.233 119.950 0.150 0.000 2.440 174 F HA 0.076 4.622 4.527 0.031 0.000 0.323 174 F C 1.333 177.202 175.800 0.114 0.000 1.192 174 F CA 0.025 58.112 58.000 0.145 0.000 1.252 174 F CB 0.367 39.428 39.000 0.103 0.000 1.214 174 F HN 0.408 nan 8.300 nan 0.000 0.578 175 F N 1.685 121.599 119.950 -0.060 0.000 2.091 175 F HA -0.285 4.278 4.527 0.061 0.000 0.299 175 F C 2.172 177.904 175.800 -0.114 0.000 1.103 175 F CA 2.274 59.957 58.000 -0.529 0.000 1.228 175 F CB -0.666 37.924 39.000 -0.684 0.000 0.984 175 F HN 0.612 nan 8.300 nan 0.000 0.477 176 D N -0.305 120.093 120.400 -0.003 0.000 2.104 176 D HA -0.211 4.469 4.640 0.066 0.000 0.194 176 D C 1.845 178.125 176.300 -0.035 0.000 0.994 176 D CA 1.972 55.990 54.000 0.031 0.000 0.830 176 D CB -0.298 40.573 40.800 0.118 0.000 0.959 176 D HN 0.322 nan 8.370 nan 0.000 0.452 177 D N -1.094 119.318 120.400 0.021 0.000 2.178 177 D HA -0.168 4.512 4.640 0.066 0.000 0.202 177 D C 1.730 177.822 176.300 -0.348 0.000 0.974 177 D CA 0.600 54.567 54.000 -0.054 0.000 0.841 177 D CB -0.335 40.548 40.800 0.139 0.000 0.953 177 D HN 0.411 nan 8.370 nan 0.000 0.478 178 Y N 1.654 121.752 120.300 -0.337 0.000 2.242 178 Y HA -0.188 4.400 4.550 0.062 0.000 0.291 178 Y C 2.115 177.710 175.900 -0.509 0.000 1.137 178 Y CA 1.092 58.964 58.100 -0.380 0.000 1.181 178 Y CB -0.123 38.228 38.460 -0.182 0.000 0.989 178 Y HN -0.245 nan 8.280 nan 0.000 0.527 179 V N 0.253 119.893 119.914 -0.458 0.000 2.488 179 V HA -0.175 3.985 4.120 0.066 0.000 0.246 179 V C 2.619 178.350 176.094 -0.605 0.000 1.046 179 V CA 1.357 63.311 62.300 -0.576 0.000 1.053 179 V CB -1.195 30.367 31.823 -0.435 0.000 0.679 179 V HN 0.550 nan 8.190 nan 0.000 0.458 180 A N -0.743 121.803 122.820 -0.457 0.000 1.902 180 A HA -0.298 4.062 4.320 0.066 0.000 0.217 180 A C 2.433 179.753 177.584 -0.440 0.000 1.181 180 A CA 2.098 53.925 52.037 -0.349 0.000 0.623 180 A CB -1.203 17.705 19.000 -0.153 0.000 0.818 180 A HN 0.610 nan 8.150 nan 0.000 0.443 181 C N -1.016 117.849 119.300 -0.725 0.000 2.429 181 C HA -0.164 4.336 4.460 0.066 0.000 0.277 181 C C 2.888 177.482 174.990 -0.661 0.000 1.262 181 C CA 1.221 59.778 59.018 -0.768 0.000 1.733 181 C CB -1.786 25.232 27.740 -1.203 0.000 2.010 181 C HN 0.683 nan 8.230 nan 0.000 0.483 182 C N 0.252 119.002 119.300 -0.916 0.000 2.432 182 C HA -0.065 4.434 4.460 0.066 0.000 0.277 182 C C 2.709 177.137 174.990 -0.937 0.000 1.249 182 C CA 1.525 59.861 59.018 -1.137 0.000 1.725 182 C CB -1.294 25.216 27.740 -2.050 0.000 2.028 182 C HN 0.591 nan 8.230 nan 0.000 0.477 183 V N 1.026 120.443 119.914 -0.829 0.000 2.295 183 V HA -0.243 3.917 4.120 0.066 0.000 0.246 183 V C 2.468 178.430 176.094 -0.220 0.000 1.049 183 V CA 2.230 64.288 62.300 -0.403 0.000 1.024 183 V CB -0.699 30.965 31.823 -0.265 0.000 0.648 183 V HN 0.566 nan 8.190 nan 0.000 0.447 184 K N -0.495 119.764 120.400 -0.235 0.000 2.097 184 K HA -0.189 4.171 4.320 0.066 0.000 0.206 184 K C 2.099 178.615 176.600 -0.140 0.000 1.049 184 K CA 1.282 57.482 56.287 -0.145 0.000 0.933 184 K CB -0.216 32.221 32.500 -0.105 0.000 0.717 184 K HN 0.238 nan 8.250 nan 0.000 0.442 185 L N 1.548 122.633 121.223 -0.230 0.000 2.042 185 L HA -0.161 4.218 4.340 0.066 0.000 0.210 185 L C 2.458 179.286 176.870 -0.070 0.000 1.076 185 L CA 1.736 56.403 54.840 -0.289 0.000 0.749 185 L CB -0.656 41.068 42.059 -0.558 0.000 0.893 185 L HN 0.205 nan 8.230 nan 0.000 0.432 186 R N -0.985 119.545 120.500 0.049 0.000 2.062 186 R HA -0.100 4.280 4.340 0.066 0.000 0.229 186 R C 2.207 178.589 176.300 0.137 0.000 1.128 186 R CA 1.296 57.512 56.100 0.194 0.000 0.960 186 R CB -0.326 30.122 30.300 0.246 0.000 0.855 186 R HN 0.332 nan 8.270 nan 0.000 0.432 187 A N 1.331 124.196 122.820 0.076 0.000 1.892 187 A HA -0.173 4.187 4.320 0.066 0.000 0.218 187 A C 2.228 179.882 177.584 0.118 0.000 1.188 187 A CA 1.542 53.624 52.037 0.075 0.000 0.631 187 A CB -0.704 18.303 19.000 0.012 0.000 0.822 187 A HN 0.380 nan 8.150 nan 0.000 0.447 188 L N -0.981 120.293 121.223 0.086 0.000 2.046 188 L HA -0.155 4.225 4.340 0.066 0.000 0.208 188 L C 2.803 179.827 176.870 0.258 0.000 1.077 188 L CA 1.745 56.672 54.840 0.146 0.000 0.747 188 L CB -0.782 41.307 42.059 0.050 0.000 0.896 188 L HN 0.356 nan 8.230 nan 0.000 0.432 189 T N -1.048 113.624 114.554 0.197 0.000 2.777 189 T HA -0.163 4.226 4.350 0.066 0.000 0.266 189 T C 1.418 176.274 174.700 0.260 0.000 1.040 189 T CA 1.415 63.648 62.100 0.221 0.000 1.141 189 T CB -0.216 68.794 68.868 0.236 0.000 0.868 189 T HN 0.299 nan 8.240 nan 0.000 0.444 190 D N 0.561 121.100 120.400 0.232 0.000 2.117 190 D HA -0.040 4.640 4.640 0.066 0.000 0.197 190 D C 1.655 178.109 176.300 0.257 0.000 0.987 190 D CA 0.644 54.769 54.000 0.208 0.000 0.829 190 D CB -0.433 40.471 40.800 0.174 0.000 0.961 190 D HN 0.325 nan 8.370 nan 0.000 0.460 191 F N 0.457 120.502 119.950 0.158 0.000 2.134 191 F HA -0.142 4.425 4.527 0.066 0.000 0.299 191 F C 2.042 177.993 175.800 0.251 0.000 1.097 191 F CA 0.879 58.980 58.000 0.169 0.000 1.264 191 F CB -0.498 38.578 39.000 0.127 0.000 1.001 191 F HN -0.113 nan 8.300 nan 0.000 0.479 192 F N 1.348 121.356 119.950 0.097 0.000 2.113 192 F HA -0.115 4.452 4.527 0.067 0.000 0.297 192 F C 2.327 178.088 175.800 -0.065 0.000 1.103 192 F CA 1.905 59.937 58.000 0.054 0.000 1.248 192 F CB -0.608 38.495 39.000 0.172 0.000 0.999 192 F HN -0.151 nan 8.300 nan 0.000 0.475 193 K N 0.256 120.837 120.400 0.301 0.000 2.063 193 K HA -0.214 4.146 4.320 0.066 0.000 0.208 193 K C 1.963 178.532 176.600 -0.051 0.000 1.048 193 K CA 1.797 58.176 56.287 0.153 0.000 0.928 193 K CB -0.240 32.347 32.500 0.145 0.000 0.713 193 K HN 0.250 nan 8.250 nan 0.000 0.442 194 K N 0.200 120.556 120.400 -0.072 0.000 2.360 194 K HA -0.079 4.281 4.320 0.066 0.000 0.201 194 K C 1.656 178.072 176.600 -0.306 0.000 1.046 194 K CA 0.765 56.985 56.287 -0.112 0.000 0.945 194 K CB 0.163 32.639 32.500 -0.039 0.000 0.750 194 K HN 0.052 nan 8.250 nan 0.000 0.464 195 R N 0.187 120.348 120.500 -0.564 0.000 2.308 195 R HA 0.037 4.416 4.340 0.066 0.000 0.202 195 R C 0.103 175.751 176.300 -1.087 0.000 0.898 195 R CA 0.274 55.826 56.100 -0.914 0.000 1.046 195 R CB 0.225 29.795 30.300 -1.217 0.000 1.026 195 R HN 0.043 nan 8.270 nan 0.000 0.512 196 D N 1.074 121.037 120.400 -0.729 0.000 2.638 196 D HA 0.050 4.730 4.640 0.066 0.000 0.245 196 D C 0.932 177.050 176.300 -0.303 0.000 1.176 196 D CA -0.185 53.532 54.000 -0.473 0.000 0.996 196 D CB 0.100 40.802 40.800 -0.163 0.000 1.012 196 D HN 0.090 nan 8.370 nan 0.000 0.515 197 H N 1.581 120.574 119.070 -0.127 0.000 2.357 197 H HA -0.134 4.462 4.556 0.067 0.000 0.296 197 H C 1.234 176.535 175.328 -0.045 0.000 1.108 197 H CA 0.796 56.795 56.048 -0.081 0.000 1.273 197 H CB 0.436 30.144 29.762 -0.089 0.000 1.367 197 H HN 0.352 nan 8.280 nan 0.000 0.498 198 L N 0.871 122.128 121.223 0.056 0.000 2.628 198 L HA 0.061 4.441 4.340 0.066 0.000 0.229 198 L C 0.421 177.307 176.870 0.027 0.000 1.137 198 L CA 0.292 55.155 54.840 0.038 0.000 0.909 198 L CB -0.600 41.477 42.059 0.029 0.000 1.137 198 L HN 0.168 nan 8.230 nan 0.000 0.470 199 Q N 0.837 120.650 119.800 0.022 0.000 2.447 199 Q HA -0.231 4.148 4.340 0.066 0.000 0.348 199 Q C 0.817 176.847 176.000 0.050 0.000 1.421 199 Q CA 0.417 56.247 55.803 0.044 0.000 0.978 199 Q CB -1.041 27.721 28.738 0.042 0.000 1.191 199 Q HN 0.501 nan 8.270 nan 0.000 0.371 200 Q N -1.135 118.699 119.800 0.057 0.000 2.319 200 Q HA 0.240 4.620 4.340 0.066 0.000 0.209 200 Q C 1.373 177.424 176.000 0.086 0.000 0.884 200 Q CA 0.860 56.697 55.803 0.056 0.000 0.938 200 Q CB 0.933 29.695 28.738 0.040 0.000 1.098 200 Q HN 0.734 nan 8.270 nan 0.000 0.517 201 G N 1.869 110.756 108.800 0.144 0.000 2.141 201 G HA2 -0.244 3.755 3.960 0.066 0.000 0.231 201 G HA3 -0.244 3.755 3.960 0.066 0.000 0.231 201 G C 0.165 175.230 174.900 0.275 0.000 0.984 201 G CA 0.504 45.703 45.100 0.163 0.000 0.660 201 G HN 0.486 nan 8.290 nan 0.000 0.525 202 S N -1.314 114.561 115.700 0.292 0.000 2.588 202 S HA 1.022 5.531 4.470 0.066 0.000 0.275 202 S C -0.494 174.126 174.600 0.032 0.000 1.130 202 S CA 0.281 58.648 58.200 0.277 0.000 0.855 202 S CB 2.579 65.858 63.200 0.131 0.000 1.116 202 S HN 2.108 nan 8.310 nan 0.000 0.472 203 A N 0.948 123.703 122.820 -0.108 0.000 2.589 203 A HA 0.701 5.060 4.320 0.066 0.000 0.296 203 A C -1.745 175.626 177.584 -0.355 0.000 1.062 203 A CA -0.622 51.124 52.037 -0.484 0.000 0.686 203 A CB 1.571 19.857 19.000 -1.190 0.000 1.282 203 A HN 0.889 nan 8.150 nan 0.000 0.404 204 D N 1.108 121.256 120.400 -0.420 0.000 2.168 204 D HA 0.654 5.334 4.640 0.066 0.000 0.246 204 D C -1.439 174.627 176.300 -0.391 0.000 1.050 204 D CA 0.114 53.978 54.000 -0.227 0.000 0.857 204 D CB 0.744 41.470 40.800 -0.123 0.000 1.169 204 D HN 0.229 nan 8.370 nan 0.000 0.453 205 F N 2.651 122.579 119.950 -0.036 0.000 2.532 205 F HA 0.389 4.956 4.527 0.067 0.000 0.321 205 F C 0.481 176.319 175.800 0.064 0.000 1.089 205 F CA -1.109 56.912 58.000 0.034 0.000 0.926 205 F CB 1.567 40.670 39.000 0.172 0.000 1.168 205 F HN 0.208 nan 8.300 nan 0.000 0.459 206 I N 0.506 121.245 120.570 0.282 0.000 2.396 206 I HA 0.326 4.535 4.170 0.066 0.000 0.292 206 I C 0.931 177.240 176.117 0.321 0.000 0.999 206 I CA -0.593 60.844 61.300 0.228 0.000 1.310 206 I CB 1.097 39.189 38.000 0.154 0.000 1.404 206 I HN 0.845 nan 8.210 nan 0.000 0.496 207 Y N 4.105 124.490 120.300 0.142 0.000 2.003 207 Y HA -0.434 4.155 4.550 0.065 0.000 0.261 207 Y C 2.267 178.294 175.900 0.213 0.000 1.211 207 Y CA 2.507 60.699 58.100 0.153 0.000 1.098 207 Y CB -0.047 38.461 38.460 0.080 0.000 0.925 207 Y HN 0.871 nan 8.280 nan 0.000 0.498 208 D N -0.489 119.902 120.400 -0.015 0.000 2.123 208 D HA -0.243 4.437 4.640 0.066 0.000 0.196 208 D C 1.636 177.914 176.300 -0.037 0.000 0.992 208 D CA 1.890 55.799 54.000 -0.151 0.000 0.833 208 D CB -0.328 40.463 40.800 -0.015 0.000 0.954 208 D HN 0.569 nan 8.370 nan 0.000 0.455 209 D N -0.907 119.562 120.400 0.116 0.000 2.117 209 D HA -0.169 4.511 4.640 0.066 0.000 0.198 209 D C 2.024 178.512 176.300 0.313 0.000 0.982 209 D CA 0.619 54.743 54.000 0.206 0.000 0.828 209 D CB -0.429 40.527 40.800 0.260 0.000 0.967 209 D HN 0.191 nan 8.370 nan 0.000 0.464 210 F N 0.767 120.842 119.950 0.208 0.000 2.095 210 F HA -0.154 4.412 4.527 0.065 0.000 0.298 210 F C 2.000 177.754 175.800 -0.076 0.000 1.104 210 F CA 1.358 59.430 58.000 0.120 0.000 1.232 210 F CB -0.360 38.651 39.000 0.018 0.000 0.987 210 F HN 0.011 nan 8.300 nan 0.000 0.475 211 L N 0.059 121.205 121.223 -0.130 0.000 1.994 211 L HA -0.272 4.108 4.340 0.066 0.000 0.208 211 L C 2.649 179.336 176.870 -0.305 0.000 1.071 211 L CA 2.094 56.766 54.840 -0.281 0.000 0.745 211 L CB -0.874 40.974 42.059 -0.352 0.000 0.892 211 L HN 0.341 nan 8.230 nan 0.000 0.431 212 Q N -0.396 119.271 119.800 -0.221 0.000 2.112 212 Q HA -0.212 4.168 4.340 0.066 0.000 0.206 212 Q C 1.954 177.769 176.000 -0.309 0.000 0.987 212 Q CA 2.038 57.721 55.803 -0.200 0.000 0.858 212 Q CB -0.233 28.435 28.738 -0.117 0.000 0.905 212 Q HN 0.567 nan 8.270 nan 0.000 0.420 213 G N -0.352 108.159 108.800 -0.481 0.000 2.394 213 G HA2 -0.246 3.753 3.960 0.066 0.000 0.215 213 G HA3 -0.246 3.753 3.960 0.066 0.000 0.215 213 G C 1.476 175.823 174.900 -0.922 0.000 1.165 213 G CA 1.318 45.827 45.100 -0.984 0.000 0.784 213 G HN 0.577 nan 8.290 nan 0.000 0.535 214 T N -1.755 112.297 114.554 -0.837 0.000 3.014 214 T HA 0.094 4.484 4.350 0.066 0.000 0.263 214 T C 2.329 176.800 174.700 -0.381 0.000 1.078 214 T CA 0.673 62.402 62.100 -0.618 0.000 1.135 214 T CB -0.082 68.352 68.868 -0.724 0.000 0.895 214 T HN 0.011 nan 8.240 nan 0.000 0.480 215 M N 1.619 121.022 119.600 -0.328 0.000 2.254 215 M HA 0.308 4.828 4.480 0.066 0.000 0.265 215 M C 2.770 178.963 176.300 -0.177 0.000 1.066 215 M CA 1.192 56.367 55.300 -0.209 0.000 1.123 215 M CB -1.471 31.029 32.600 -0.168 0.000 1.388 215 M HN 0.502 nan 8.290 nan 0.000 0.425 216 A N 0.135 122.832 122.820 -0.205 0.000 2.015 216 A HA 0.006 4.366 4.320 0.066 0.000 0.219 216 A C 1.492 178.996 177.584 -0.133 0.000 1.163 216 A CA 0.738 52.687 52.037 -0.147 0.000 0.646 216 A CB -0.374 18.540 19.000 -0.142 0.000 0.806 216 A HN 0.385 nan 8.150 nan 0.000 0.448 217 I N 0.000 120.463 120.570 -0.178 0.000 2.984 217 I HA 0.000 4.210 4.170 0.066 0.000 0.288 217 I CA 0.000 61.214 61.300 -0.143 0.000 1.566 217 I CB 0.000 37.899 38.000 -0.169 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494