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 1you_1_A DATA FIRST_RESID 104 DATA SEQUENCE YNVFPRTLKW SKMNLTYRIV NYTPDMTHSE VEKAFKKAFK VWSDVTPLNF DATA SEQUENCE TRLHDGIADI MISFGIKEHG DFYPFDGPSG LLAHAFPPGP NYGGDAHFDD DATA SEQUENCE DETWTSSSKG YNLFLVAAHE FGHSLGLDHS KDPGALMFPI YTYTGKSHFM DATA SEQUENCE LPDDDVQGIQ SLYGPGDE 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 104 Y HA 0.000 nan 4.550 nan 0.000 0.201 104 Y C 0.000 175.878 175.900 -0.037 0.000 1.272 104 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 104 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 105 N N 0.161 118.368 118.700 -0.822 0.000 2.025 105 N HA -0.089 4.650 4.740 -0.001 0.000 0.194 105 N C 0.222 175.502 175.510 -0.383 0.000 1.044 105 N CA 2.278 54.957 53.050 -0.619 0.000 0.851 105 N CB -0.303 37.718 38.487 -0.777 0.000 1.036 105 N HN 0.386 nan 8.380 nan 0.000 0.422 106 V N -2.325 117.419 119.914 -0.283 0.000 2.994 106 V HA 0.497 4.617 4.120 -0.001 0.000 0.318 106 V C -0.268 175.734 176.094 -0.153 0.000 1.085 106 V CA -1.123 61.007 62.300 -0.283 0.000 0.998 106 V CB 0.995 32.717 31.823 -0.167 0.000 1.063 106 V HN -0.118 nan 8.190 nan 0.000 0.447 107 F N 2.461 122.396 119.950 -0.024 0.000 2.504 107 F HA 0.423 4.949 4.527 -0.001 0.000 0.369 107 F C -0.587 175.210 175.800 -0.006 0.000 1.082 107 F CA -1.669 56.324 58.000 -0.013 0.000 1.216 107 F CB -0.407 38.582 39.000 -0.019 0.000 1.108 107 F HN 0.458 nan 8.300 nan 0.000 0.554 108 P HA -0.236 nan 4.420 nan 0.000 0.222 108 P C -0.550 176.787 177.300 0.061 0.000 1.159 108 P CA 2.121 65.283 63.100 0.104 0.000 0.920 108 P CB -0.035 31.712 31.700 0.078 0.000 0.793 109 R N -4.834 115.693 120.500 0.045 0.000 3.379 109 R HA -0.035 4.304 4.340 -0.001 0.000 0.456 109 R C -1.310 174.971 176.300 -0.032 0.000 0.806 109 R CA 0.589 56.692 56.100 0.004 0.000 1.389 109 R CB -2.650 27.656 30.300 0.009 0.000 2.121 109 R HN 0.047 nan 8.270 nan 0.000 0.499 110 T N 2.210 116.726 114.554 -0.063 0.000 3.505 110 T HA 0.275 4.624 4.350 -0.001 0.000 0.308 110 T C 0.751 175.378 174.700 -0.122 0.000 0.767 110 T CA -0.225 61.814 62.100 -0.101 0.000 1.194 110 T CB 0.367 69.141 68.868 -0.157 0.000 0.997 110 T HN 0.588 nan 8.240 nan 0.000 0.504 111 L N 0.201 121.365 121.223 -0.097 0.000 2.478 111 L HA 0.421 4.761 4.340 -0.001 0.000 0.223 111 L C 0.812 177.612 176.870 -0.117 0.000 1.140 111 L CA 0.297 55.077 54.840 -0.101 0.000 0.842 111 L CB -0.473 41.537 42.059 -0.081 0.000 0.953 111 L HN 0.374 nan 8.230 nan 0.000 0.452 112 K N -1.438 118.890 120.400 -0.120 0.000 2.548 112 K HA 0.346 4.665 4.320 -0.001 0.000 0.282 112 K C -1.883 174.721 176.600 0.008 0.000 1.006 112 K CA -0.896 55.361 56.287 -0.051 0.000 0.892 112 K CB 0.566 32.966 32.500 -0.167 0.000 1.499 112 K HN -0.084 nan 8.250 nan 0.000 0.433 113 W N 1.307 122.739 121.300 0.221 0.000 2.261 113 W HA 0.170 4.830 4.660 -0.000 0.000 0.323 113 W C 1.421 178.026 176.519 0.144 0.000 1.243 113 W CA 0.049 57.490 57.345 0.160 0.000 1.210 113 W CB 1.722 31.264 29.460 0.136 0.000 1.149 113 W HN 0.844 nan 8.180 nan 0.000 0.562 114 S N 0.798 116.698 115.700 0.332 0.000 2.496 114 S HA 0.012 4.481 4.470 -0.001 0.000 0.224 114 S C 0.297 175.001 174.600 0.174 0.000 0.996 114 S CA 0.114 58.431 58.200 0.195 0.000 0.927 114 S CB -0.251 63.025 63.200 0.126 0.000 0.774 114 S HN 0.479 nan 8.310 nan 0.000 0.524 115 K N -0.493 120.021 120.400 0.190 0.000 2.385 115 K HA 0.494 4.813 4.320 -0.001 0.000 0.248 115 K C 0.090 176.679 176.600 -0.018 0.000 0.955 115 K CA -1.026 55.303 56.287 0.069 0.000 0.816 115 K CB 1.191 33.712 32.500 0.034 0.000 1.250 115 K HN -0.165 nan 8.250 nan 0.000 0.434 116 M N 0.619 120.172 119.600 -0.079 0.000 2.394 116 M HA 0.070 4.549 4.480 -0.001 0.000 0.266 116 M C -0.000 176.107 176.300 -0.321 0.000 1.098 116 M CA 0.756 55.952 55.300 -0.174 0.000 1.149 116 M CB -0.767 31.767 32.600 -0.111 0.000 1.369 116 M HN 0.567 nan 8.290 nan 0.000 0.450 117 N N 1.945 120.484 118.700 -0.270 0.000 2.469 117 N HA 0.218 4.958 4.740 -0.001 0.000 0.239 117 N C -0.972 174.319 175.510 -0.365 0.000 1.053 117 N CA -0.159 52.700 53.050 -0.318 0.000 0.937 117 N CB 1.284 39.649 38.487 -0.203 0.000 1.163 117 N HN 0.030 nan 8.380 nan 0.000 0.509 118 L N 1.755 122.659 121.223 -0.531 0.000 2.343 118 L HA 0.374 4.714 4.340 -0.001 0.000 0.275 118 L C 1.223 177.895 176.870 -0.330 0.000 1.056 118 L CA -0.489 54.040 54.840 -0.518 0.000 0.804 118 L CB 1.080 42.717 42.059 -0.704 0.000 1.203 118 L HN 0.434 nan 8.230 nan 0.000 0.440 119 T N 0.050 114.443 114.554 -0.269 0.000 2.902 119 T HA 0.720 5.069 4.350 -0.001 0.000 0.283 119 T C -0.596 174.029 174.700 -0.126 0.000 1.009 119 T CA -0.544 61.438 62.100 -0.197 0.000 1.051 119 T CB 1.398 70.165 68.868 -0.169 0.000 0.999 119 T HN 0.438 nan 8.240 nan 0.000 0.474 120 Y N -0.284 119.869 120.300 -0.244 0.000 2.545 120 Y HA 0.790 5.339 4.550 -0.001 0.000 0.348 120 Y C -0.548 175.283 175.900 -0.114 0.000 1.002 120 Y CA -1.582 56.401 58.100 -0.195 0.000 1.039 120 Y CB 1.741 40.049 38.460 -0.253 0.000 1.271 120 Y HN 0.912 nan 8.280 nan 0.000 0.467 121 R N 3.309 123.815 120.500 0.009 0.000 2.561 121 R HA 0.587 4.927 4.340 -0.001 0.000 0.297 121 R C -1.656 174.679 176.300 0.060 0.000 0.969 121 R CA -0.827 55.252 56.100 -0.035 0.000 0.879 121 R CB 1.306 31.588 30.300 -0.031 0.000 1.178 121 R HN 0.979 nan 8.270 nan 0.000 0.445 122 I N 5.976 126.567 120.570 0.034 0.000 2.260 122 I HA 0.044 4.214 4.170 -0.001 0.000 0.297 122 I C 1.317 177.422 176.117 -0.021 0.000 1.143 122 I CA -0.329 60.964 61.300 -0.011 0.000 1.271 122 I CB 1.245 39.198 38.000 -0.078 0.000 1.461 122 I HN 0.538 nan 8.210 nan 0.000 0.530 123 V N 5.175 125.104 119.914 0.024 0.000 2.407 123 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 123 V C 0.721 176.874 176.094 0.099 0.000 1.055 123 V CA 1.560 63.900 62.300 0.067 0.000 1.049 123 V CB -1.221 30.650 31.823 0.081 0.000 0.662 123 V HN 0.996 nan 8.190 nan 0.000 0.455 124 N N -2.542 116.214 118.700 0.094 0.000 3.364 124 N HA 0.371 5.110 4.740 -0.001 0.000 0.294 124 N C -1.544 174.010 175.510 0.074 0.000 1.562 124 N CA -0.928 52.223 53.050 0.168 0.000 0.862 124 N CB 1.190 39.798 38.487 0.201 0.000 1.691 124 N HN 0.017 nan 8.380 nan 0.000 0.572 125 Y N -1.351 118.966 120.300 0.028 0.000 2.504 125 Y HA 0.515 5.065 4.550 -0.001 0.000 0.344 125 Y C 0.223 175.817 175.900 -0.510 0.000 1.023 125 Y CA -0.789 57.154 58.100 -0.263 0.000 1.020 125 Y CB 2.529 40.823 38.460 -0.278 0.000 1.282 125 Y HN 0.647 nan 8.280 nan 0.000 0.454 126 T N 4.052 118.025 114.554 -0.969 0.000 2.926 126 T HA 0.114 4.463 4.350 -0.001 0.000 0.307 126 T C -1.596 172.996 174.700 -0.180 0.000 1.059 126 T CA -1.343 60.367 62.100 -0.650 0.000 1.122 126 T CB 0.627 69.077 68.868 -0.695 0.000 0.972 126 T HN 0.441 nan 8.240 nan 0.000 0.545 127 P HA -0.016 nan 4.420 nan 0.000 0.223 127 P C 0.546 177.849 177.300 0.006 0.000 1.144 127 P CA 0.836 63.936 63.100 -0.000 0.000 0.783 127 P CB 0.173 31.885 31.700 0.019 0.000 0.771 128 D N -1.714 118.693 120.400 0.012 0.000 2.346 128 D HA 0.112 4.752 4.640 -0.001 0.000 0.206 128 D C 0.956 177.274 176.300 0.029 0.000 1.001 128 D CA 0.761 54.782 54.000 0.036 0.000 0.871 128 D CB 0.117 40.968 40.800 0.084 0.000 0.943 128 D HN 0.258 nan 8.370 nan 0.000 0.518 129 M N -0.395 119.215 119.600 0.017 0.000 2.619 129 M HA 0.238 4.717 4.480 -0.001 0.000 0.297 129 M C 0.057 176.376 176.300 0.032 0.000 1.229 129 M CA -0.811 54.501 55.300 0.018 0.000 0.860 129 M CB 2.508 35.112 32.600 0.008 0.000 1.741 129 M HN -0.258 nan 8.290 nan 0.000 0.462 130 T N -3.342 111.228 114.554 0.027 0.000 2.802 130 T HA 0.190 4.540 4.350 -0.001 0.000 0.305 130 T C 0.878 175.646 174.700 0.114 0.000 1.053 130 T CA -0.024 62.092 62.100 0.027 0.000 1.058 130 T CB 0.389 69.252 68.868 -0.009 0.000 0.988 130 T HN 0.705 nan 8.240 nan 0.000 0.539 131 H N 0.455 119.442 119.070 -0.138 0.000 2.319 131 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 131 H C 2.721 178.066 175.328 0.029 0.000 1.092 131 H CA 1.485 57.416 56.048 -0.194 0.000 1.302 131 H CB -0.051 29.425 29.762 -0.477 0.000 1.373 131 H HN 0.809 nan 8.280 nan 0.000 0.497 132 S N 0.844 116.620 115.700 0.126 0.000 2.368 132 S HA -0.173 4.296 4.470 -0.001 0.000 0.224 132 S C 1.821 176.464 174.600 0.072 0.000 1.029 132 S CA 1.196 59.454 58.200 0.098 0.000 0.988 132 S CB -0.194 63.039 63.200 0.054 0.000 0.838 132 S HN 0.461 nan 8.310 nan 0.000 0.462 133 E N 0.846 121.072 120.200 0.044 0.000 2.048 133 E HA -0.157 4.192 4.350 -0.001 0.000 0.202 133 E C 2.215 178.787 176.600 -0.047 0.000 1.021 133 E CA 1.805 58.208 56.400 0.005 0.000 0.825 133 E CB -0.632 29.069 29.700 0.002 0.000 0.756 133 E HN 0.447 nan 8.360 nan 0.000 0.454 134 V N 1.337 121.224 119.914 -0.045 0.000 2.255 134 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 134 V C 2.108 178.051 176.094 -0.252 0.000 1.051 134 V CA 2.195 64.348 62.300 -0.244 0.000 1.018 134 V CB -0.623 31.170 31.823 -0.051 0.000 0.641 134 V HN 0.265 nan 8.190 nan 0.000 0.445 135 E N -0.180 120.067 120.200 0.079 0.000 2.097 135 E HA -0.281 4.069 4.350 -0.001 0.000 0.196 135 E C 2.279 178.958 176.600 0.132 0.000 1.000 135 E CA 1.466 57.976 56.400 0.183 0.000 0.804 135 E CB -0.172 29.668 29.700 0.233 0.000 0.740 135 E HN 0.389 nan 8.360 nan 0.000 0.454 136 K N 0.380 120.812 120.400 0.053 0.000 2.097 136 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 136 K C 1.814 178.417 176.600 0.005 0.000 1.050 136 K CA 1.181 57.489 56.287 0.034 0.000 0.938 136 K CB -0.615 31.886 32.500 0.001 0.000 0.718 136 K HN 0.151 nan 8.250 nan 0.000 0.442 137 A N 0.323 123.096 122.820 -0.079 0.000 1.858 137 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 137 A C 1.980 179.603 177.584 0.065 0.000 1.190 137 A CA 1.475 53.467 52.037 -0.075 0.000 0.617 137 A CB -0.752 18.073 19.000 -0.292 0.000 0.827 137 A HN 0.198 nan 8.150 nan 0.000 0.443 138 F N 0.148 120.131 119.950 0.055 0.000 2.146 138 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 138 F C 2.192 178.074 175.800 0.137 0.000 1.096 138 F CA 1.227 59.261 58.000 0.058 0.000 1.275 138 F CB -0.819 38.215 39.000 0.057 0.000 1.008 138 F HN 0.250 nan 8.300 nan 0.000 0.480 139 K N 0.670 121.302 120.400 0.387 0.000 2.063 139 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 139 K C 2.292 179.060 176.600 0.281 0.000 1.048 139 K CA 1.601 58.105 56.287 0.363 0.000 0.928 139 K CB -0.129 32.544 32.500 0.289 0.000 0.713 139 K HN 0.104 nan 8.250 nan 0.000 0.442 140 K N -0.187 120.335 120.400 0.203 0.000 2.167 140 K HA -0.024 4.295 4.320 -0.001 0.000 0.203 140 K C 1.951 178.736 176.600 0.309 0.000 1.052 140 K CA 0.868 57.238 56.287 0.139 0.000 0.956 140 K CB -0.030 32.395 32.500 -0.126 0.000 0.735 140 K HN 0.216 nan 8.250 nan 0.000 0.451 141 A N 0.775 123.818 122.820 0.373 0.000 1.908 141 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 141 A C 1.827 179.499 177.584 0.145 0.000 1.181 141 A CA 1.270 53.399 52.037 0.153 0.000 0.627 141 A CB -0.696 18.255 19.000 -0.082 0.000 0.818 141 A HN 0.300 nan 8.150 nan 0.000 0.445 142 F N -0.048 120.003 119.950 0.169 0.000 2.234 142 F HA -0.039 4.487 4.527 -0.001 0.000 0.299 142 F C 2.181 177.979 175.800 -0.002 0.000 1.087 142 F CA 1.582 59.449 58.000 -0.223 0.000 1.340 142 F CB -0.246 38.336 39.000 -0.697 0.000 1.031 142 F HN 0.227 nan 8.300 nan 0.000 0.500 143 K N 0.294 120.866 120.400 0.287 0.000 2.288 143 K HA -0.073 4.246 4.320 -0.001 0.000 0.201 143 K C 1.913 178.624 176.600 0.185 0.000 1.048 143 K CA 0.641 57.082 56.287 0.255 0.000 0.956 143 K CB -0.054 32.563 32.500 0.196 0.000 0.746 143 K HN 0.089 nan 8.250 nan 0.000 0.461 144 V N 0.294 120.263 119.914 0.092 0.000 2.287 144 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 144 V C 1.554 177.545 176.094 -0.171 0.000 1.053 144 V CA 1.992 64.229 62.300 -0.106 0.000 1.027 144 V CB -0.486 31.106 31.823 -0.385 0.000 0.646 144 V HN 0.486 nan 8.190 nan 0.000 0.447 145 W N 0.090 121.525 121.300 0.224 0.000 2.576 145 W HA -0.028 4.631 4.660 -0.001 0.000 0.270 145 W C 2.674 179.359 176.519 0.277 0.000 1.255 145 W CA 0.803 58.294 57.345 0.243 0.000 1.314 145 W CB -0.391 29.219 29.460 0.250 0.000 1.101 145 W HN 0.293 nan 8.180 nan 0.000 0.595 146 S N -1.005 115.009 115.700 0.522 0.000 2.496 146 S HA -0.082 4.387 4.470 -0.001 0.000 0.224 146 S C 1.162 175.900 174.600 0.230 0.000 0.996 146 S CA 0.889 59.327 58.200 0.396 0.000 0.927 146 S CB -0.234 63.233 63.200 0.445 0.000 0.774 146 S HN 0.049 nan 8.310 nan 0.000 0.524 147 D N 1.934 122.462 120.400 0.213 0.000 2.224 147 D HA -0.001 4.639 4.640 -0.001 0.000 0.205 147 D C 1.544 177.923 176.300 0.131 0.000 0.965 147 D CA 1.155 55.242 54.000 0.144 0.000 0.852 147 D CB 0.247 41.118 40.800 0.118 0.000 0.947 147 D HN 0.535 nan 8.370 nan 0.000 0.494 148 V N -1.952 118.063 119.914 0.168 0.000 3.085 148 V HA 0.420 4.540 4.120 -0.001 0.000 0.345 148 V C 0.052 176.258 176.094 0.187 0.000 1.397 148 V CA -0.014 62.382 62.300 0.160 0.000 1.165 148 V CB -0.001 31.917 31.823 0.159 0.000 1.153 148 V HN 0.035 nan 8.190 nan 0.000 0.495 149 T N -3.796 110.864 114.554 0.176 0.000 2.739 149 T HA 0.576 4.925 4.350 -0.001 0.000 0.303 149 T C -2.884 171.870 174.700 0.091 0.000 1.389 149 T CA -0.762 61.434 62.100 0.161 0.000 1.001 149 T CB 1.429 70.410 68.868 0.188 0.000 1.436 149 T HN -0.031 nan 8.240 nan 0.000 0.500 150 P HA 0.264 nan 4.420 nan 0.000 0.245 150 P C 0.167 177.415 177.300 -0.086 0.000 1.206 150 P CA -0.222 62.880 63.100 0.003 0.000 0.781 150 P CB -0.064 31.649 31.700 0.021 0.000 0.994 151 L N 1.063 122.194 121.223 -0.152 0.000 2.525 151 L HA 0.030 4.370 4.340 -0.001 0.000 0.278 151 L C 0.711 177.306 176.870 -0.459 0.000 1.218 151 L CA 1.076 55.683 54.840 -0.388 0.000 0.878 151 L CB -0.786 41.015 42.059 -0.430 0.000 1.127 151 L HN 0.045 nan 8.230 nan 0.000 0.492 152 N N 2.796 121.085 118.700 -0.685 0.000 2.240 152 N HA 0.496 5.235 4.740 -0.001 0.000 0.302 152 N C -1.376 173.568 175.510 -0.943 0.000 1.106 152 N CA -0.336 52.364 53.050 -0.582 0.000 0.778 152 N CB 1.923 40.236 38.487 -0.289 0.000 1.431 152 N HN 0.184 nan 8.380 nan 0.000 0.479 153 F N 0.189 120.043 119.950 -0.160 0.000 2.518 153 F HA 0.415 4.942 4.527 -0.001 0.000 0.323 153 F C 0.337 176.053 175.800 -0.140 0.000 1.129 153 F CA -0.403 57.440 58.000 -0.263 0.000 0.920 153 F CB 2.044 40.751 39.000 -0.488 0.000 1.160 153 F HN 0.096 nan 8.300 nan 0.000 0.440 154 T N 2.643 117.168 114.554 -0.047 0.000 2.893 154 T HA 0.444 4.794 4.350 -0.001 0.000 0.291 154 T C -0.527 173.925 174.700 -0.414 0.000 1.028 154 T CA -0.921 61.101 62.100 -0.131 0.000 0.995 154 T CB 2.067 70.857 68.868 -0.130 0.000 1.051 154 T HN 0.392 nan 8.240 nan 0.000 0.470 155 R N 1.669 121.876 120.500 -0.489 0.000 2.297 155 R HA 0.488 4.827 4.340 -0.001 0.000 0.308 155 R C -1.345 174.756 176.300 -0.332 0.000 1.029 155 R CA -0.718 54.938 56.100 -0.741 0.000 0.929 155 R CB 0.543 30.497 30.300 -0.578 0.000 1.046 155 R HN 0.303 nan 8.270 nan 0.000 0.461 156 L N 3.272 124.297 121.223 -0.329 0.000 2.322 156 L HA 0.281 4.621 4.340 -0.001 0.000 0.281 156 L C 0.639 177.466 176.870 -0.072 0.000 1.014 156 L CA -0.205 54.576 54.840 -0.098 0.000 0.815 156 L CB 1.511 43.508 42.059 -0.103 0.000 1.247 156 L HN 0.633 nan 8.230 nan 0.000 0.421 157 H N -0.354 118.683 119.070 -0.055 0.000 2.512 157 H HA 0.242 4.798 4.556 -0.001 0.000 0.279 157 H C -0.501 174.834 175.328 0.012 0.000 0.999 157 H CA 0.489 56.536 56.048 -0.001 0.000 1.283 157 H CB 0.286 30.059 29.762 0.018 0.000 1.421 157 H HN 0.484 nan 8.280 nan 0.000 0.554 158 D N -1.594 118.864 120.400 0.098 0.000 2.579 158 D HA 0.423 5.062 4.640 -0.001 0.000 0.257 158 D C 0.686 177.000 176.300 0.024 0.000 1.176 158 D CA 0.182 54.217 54.000 0.058 0.000 0.914 158 D CB 2.471 43.306 40.800 0.058 0.000 1.431 158 D HN 0.339 nan 8.370 nan 0.000 0.454 159 G N 0.062 108.872 108.800 0.017 0.000 2.698 159 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.233 159 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.233 159 G C -0.431 174.461 174.900 -0.012 0.000 1.352 159 G CA -0.685 44.416 45.100 0.002 0.000 0.879 159 G HN 0.434 nan 8.290 nan 0.000 0.567 160 I N 1.632 122.190 120.570 -0.021 0.000 2.471 160 I HA 0.547 4.717 4.170 -0.001 0.000 0.286 160 I C 1.158 177.255 176.117 -0.033 0.000 1.079 160 I CA 0.316 61.597 61.300 -0.032 0.000 1.398 160 I CB -0.061 37.920 38.000 -0.032 0.000 1.403 160 I HN 1.185 nan 8.210 nan 0.000 0.530 161 A N 5.506 128.305 122.820 -0.035 0.000 2.384 161 A HA 0.524 4.843 4.320 -0.001 0.000 0.312 161 A C 0.785 178.359 177.584 -0.016 0.000 1.113 161 A CA -0.605 51.407 52.037 -0.043 0.000 0.779 161 A CB 1.038 20.004 19.000 -0.058 0.000 1.307 161 A HN 0.680 nan 8.150 nan 0.000 0.436 162 D N 0.163 120.539 120.400 -0.040 0.000 2.104 162 D HA -0.098 4.542 4.640 -0.001 0.000 0.194 162 D C 0.253 176.620 176.300 0.111 0.000 0.994 162 D CA 1.859 55.865 54.000 0.010 0.000 0.830 162 D CB -0.002 40.599 40.800 -0.333 0.000 0.959 162 D HN 0.487 nan 8.370 nan 0.000 0.452 163 I N 1.681 122.267 120.570 0.026 0.000 2.390 163 I HA 0.120 4.289 4.170 -0.001 0.000 0.283 163 I C -0.278 175.895 176.117 0.093 0.000 1.016 163 I CA -0.340 61.015 61.300 0.091 0.000 1.151 163 I CB 1.192 39.216 38.000 0.040 0.000 1.293 163 I HN -0.279 nan 8.210 nan 0.000 0.458 164 M N 7.528 127.184 119.600 0.094 0.000 2.180 164 M HA 0.510 4.990 4.480 -0.001 0.000 0.350 164 M C -0.572 175.807 176.300 0.132 0.000 1.125 164 M CA -0.318 55.034 55.300 0.088 0.000 1.031 164 M CB 1.570 34.201 32.600 0.051 0.000 1.623 164 M HN 0.378 nan 8.290 nan 0.000 0.451 165 I N 2.850 123.471 120.570 0.085 0.000 2.389 165 I HA 0.430 4.599 4.170 -0.001 0.000 0.288 165 I C 0.027 176.168 176.117 0.040 0.000 0.999 165 I CA -0.155 61.164 61.300 0.032 0.000 1.129 165 I CB 1.778 39.633 38.000 -0.241 0.000 1.288 165 I HN 0.795 nan 8.210 nan 0.000 0.444 166 S N 4.694 120.456 115.700 0.104 0.000 2.685 166 S HA 0.702 5.171 4.470 -0.001 0.000 0.282 166 S C -1.085 173.493 174.600 -0.037 0.000 1.159 166 S CA -0.822 57.425 58.200 0.077 0.000 0.833 166 S CB 1.757 65.032 63.200 0.126 0.000 1.151 166 S HN 0.250 nan 8.310 nan 0.000 0.485 167 F N 0.351 120.373 119.950 0.119 0.000 2.467 167 F HA 0.793 5.319 4.527 -0.001 0.000 0.336 167 F C 0.871 176.725 175.800 0.091 0.000 1.123 167 F CA 0.078 58.152 58.000 0.123 0.000 0.964 167 F CB 2.220 41.272 39.000 0.087 0.000 1.136 167 F HN 1.092 nan 8.300 nan 0.000 0.447 168 G N 2.677 111.616 108.800 0.232 0.000 2.684 168 G HA2 0.715 4.675 3.960 -0.001 0.000 0.290 168 G HA3 0.715 4.675 3.960 -0.001 0.000 0.290 168 G C -1.651 173.413 174.900 0.274 0.000 1.425 168 G CA -0.890 44.319 45.100 0.182 0.000 0.822 168 G HN 0.714 nan 8.290 nan 0.000 0.482 169 I N -2.555 118.182 120.570 0.279 0.000 2.693 169 I HA 0.730 4.899 4.170 -0.001 0.000 0.303 169 I C 0.313 176.640 176.117 0.350 0.000 1.025 169 I CA -1.046 60.439 61.300 0.308 0.000 1.086 169 I CB 2.110 40.230 38.000 0.200 0.000 1.268 169 I HN 0.536 nan 8.210 nan 0.000 0.440 170 K N 1.506 122.120 120.400 0.358 0.000 2.086 170 K HA -0.286 4.033 4.320 -0.001 0.000 0.169 170 K C 0.086 176.813 176.600 0.213 0.000 1.526 170 K CA 1.315 57.752 56.287 0.251 0.000 0.602 170 K CB -1.153 31.440 32.500 0.155 0.000 0.605 170 K HN 0.990 nan 8.250 nan 0.000 0.921 171 E N 3.319 123.566 120.200 0.079 0.000 2.292 171 E HA -0.016 4.333 4.350 -0.001 0.000 0.265 171 E C 0.713 177.281 176.600 -0.053 0.000 1.093 171 E CA 0.519 56.878 56.400 -0.068 0.000 0.922 171 E CB -0.123 29.517 29.700 -0.100 0.000 1.001 171 E HN 0.550 nan 8.360 nan 0.000 0.444 172 H N 3.102 122.107 119.070 -0.108 0.000 2.767 172 H HA 0.362 4.918 4.556 -0.001 0.000 0.260 172 H C 0.732 175.982 175.328 -0.131 0.000 1.172 172 H CA 0.101 56.099 56.048 -0.084 0.000 1.048 172 H CB 0.563 30.306 29.762 -0.031 0.000 1.697 172 H HN 0.605 nan 8.280 nan 0.000 0.606 173 G N 2.336 110.908 108.800 -0.380 0.000 2.227 173 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.168 173 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.168 173 G C 0.052 174.738 174.900 -0.356 0.000 1.006 173 G CA 0.202 45.121 45.100 -0.302 0.000 0.684 173 G HN 0.525 nan 8.290 nan 0.000 0.489 174 D N -0.966 119.183 120.400 -0.418 0.000 2.538 174 D HA 0.303 4.942 4.640 -0.001 0.000 0.241 174 D C 1.035 177.216 176.300 -0.199 0.000 1.297 174 D CA -0.589 53.284 54.000 -0.211 0.000 0.804 174 D CB -0.787 40.133 40.800 0.201 0.000 1.122 174 D HN 0.543 nan 8.370 nan 0.000 0.519 175 F N -0.324 119.439 119.950 -0.313 0.000 3.048 175 F HA -0.281 4.246 4.527 -0.001 0.000 0.287 175 F C -0.648 174.834 175.800 -0.531 0.000 0.796 175 F CA 0.435 58.200 58.000 -0.390 0.000 1.111 175 F CB -2.360 36.407 39.000 -0.388 0.000 1.320 175 F HN 0.087 nan 8.300 nan 0.000 0.430 176 Y N 1.145 121.378 120.300 -0.112 0.000 2.944 176 Y HA 0.367 4.917 4.550 -0.001 0.000 0.335 176 Y C -1.828 173.980 175.900 -0.152 0.000 1.075 176 Y CA -3.143 54.896 58.100 -0.102 0.000 1.240 176 Y CB 0.043 38.384 38.460 -0.199 0.000 1.167 176 Y HN -0.158 nan 8.280 nan 0.000 0.555 177 P HA -0.011 nan 4.420 nan 0.000 0.270 177 P C -0.311 177.028 177.300 0.065 0.000 1.223 177 P CA 0.183 63.264 63.100 -0.031 0.000 0.785 177 P CB 1.077 32.800 31.700 0.037 0.000 0.923 178 F N 1.060 121.174 119.950 0.273 0.000 2.291 178 F HA 0.187 4.713 4.527 -0.001 0.000 0.305 178 F C 1.526 177.394 175.800 0.114 0.000 1.171 178 F CA -0.026 58.078 58.000 0.172 0.000 1.090 178 F CB -0.001 39.075 39.000 0.125 0.000 1.436 178 F HN 0.299 nan 8.300 nan 0.000 0.509 179 D N -1.571 119.020 120.400 0.318 0.000 2.563 179 D HA 0.383 5.022 4.640 -0.001 0.000 0.237 179 D C 0.598 176.963 176.300 0.108 0.000 1.282 179 D CA 0.257 54.358 54.000 0.170 0.000 0.816 179 D CB 0.067 40.944 40.800 0.129 0.000 1.066 179 D HN 0.780 nan 8.370 nan 0.000 0.501 180 G N 1.345 110.208 108.800 0.105 0.000 2.760 180 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.246 180 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.246 180 G C -2.655 172.249 174.900 0.007 0.000 1.359 180 G CA -0.626 44.506 45.100 0.054 0.000 0.861 180 G HN 0.221 nan 8.290 nan 0.000 0.541 181 P HA 0.367 nan 4.420 nan 0.000 0.268 181 P C 0.809 178.091 177.300 -0.032 0.000 1.208 181 P CA 1.394 64.469 63.100 -0.041 0.000 0.777 181 P CB 0.918 32.594 31.700 -0.039 0.000 0.875 182 S N 0.271 115.950 115.700 -0.034 0.000 3.443 182 S HA -0.114 4.356 4.470 -0.001 0.000 0.635 182 S C 1.060 175.621 174.600 -0.066 0.000 2.555 182 S CA 1.680 59.863 58.200 -0.029 0.000 2.778 182 S CB -1.775 61.427 63.200 0.003 0.000 0.331 182 S HN 1.210 nan 8.310 nan 0.000 1.765 183 G N 0.904 109.677 108.800 -0.045 0.000 2.672 183 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.324 183 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.324 183 G C -0.165 174.687 174.900 -0.081 0.000 1.286 183 G CA 0.596 45.673 45.100 -0.038 0.000 1.004 183 G HN 1.414 nan 8.290 nan 0.000 0.548 184 L N 1.310 122.521 121.223 -0.020 0.000 2.490 184 L HA 0.356 4.695 4.340 -0.001 0.000 0.274 184 L C 1.760 178.518 176.870 -0.186 0.000 1.201 184 L CA 0.642 55.476 54.840 -0.011 0.000 0.869 184 L CB 1.006 43.184 42.059 0.197 0.000 1.123 184 L HN 0.514 nan 8.230 nan 0.000 0.484 185 L N 2.274 123.346 121.223 -0.252 0.000 2.515 185 L HA 0.464 4.804 4.340 -0.001 0.000 0.202 185 L C 0.579 177.269 176.870 -0.300 0.000 1.056 185 L CA 0.466 55.101 54.840 -0.342 0.000 0.847 185 L CB 0.168 41.987 42.059 -0.400 0.000 1.131 185 L HN 0.738 nan 8.230 nan 0.000 0.484 186 A N -0.968 121.677 122.820 -0.291 0.000 2.581 186 A HA 0.634 4.954 4.320 -0.001 0.000 0.290 186 A C -1.513 175.971 177.584 -0.166 0.000 1.119 186 A CA -0.511 51.258 52.037 -0.446 0.000 0.670 186 A CB 1.282 19.799 19.000 -0.804 0.000 1.280 186 A HN 0.384 nan 8.150 nan 0.000 0.425 187 H N -1.564 117.463 119.070 -0.072 0.000 2.990 187 H HA 0.882 5.437 4.556 -0.001 0.000 0.343 187 H C -0.743 174.377 175.328 -0.346 0.000 1.270 187 H CA -0.760 55.168 56.048 -0.200 0.000 1.118 187 H CB 1.747 31.355 29.762 -0.256 0.000 1.861 187 H HN 1.572 nan 8.280 nan 0.000 0.544 188 A N 1.228 123.930 122.820 -0.197 0.000 2.574 188 A HA 0.557 4.876 4.320 -0.001 0.000 0.297 188 A C -1.948 175.448 177.584 -0.314 0.000 1.062 188 A CA -0.738 51.198 52.037 -0.169 0.000 0.686 188 A CB 1.437 20.458 19.000 0.035 0.000 1.285 188 A HN 0.449 nan 8.150 nan 0.000 0.403 189 F N 1.630 121.505 119.950 -0.126 0.000 2.397 189 F HA 0.566 5.092 4.527 -0.001 0.000 0.331 189 F C -1.798 173.949 175.800 -0.089 0.000 1.090 189 F CA -1.777 56.134 58.000 -0.148 0.000 1.065 189 F CB 1.409 40.355 39.000 -0.090 0.000 1.184 189 F HN 0.329 nan 8.300 nan 0.000 0.499 190 P HA 0.143 nan 4.420 nan 0.000 0.275 190 P C -2.643 174.582 177.300 -0.125 0.000 1.270 190 P CA -1.214 61.867 63.100 -0.031 0.000 0.791 190 P CB -0.325 31.323 31.700 -0.088 0.000 1.089 191 P HA 0.284 nan 4.420 nan 0.000 0.266 191 P C 0.171 177.015 177.300 -0.760 0.000 1.193 191 P CA 0.927 63.425 63.100 -1.003 0.000 0.770 191 P CB -0.003 31.011 31.700 -1.143 0.000 0.836 192 G N 1.744 109.954 108.800 -0.984 0.000 2.320 192 G HA2 0.362 4.321 3.960 -0.001 0.000 0.297 192 G HA3 0.362 4.321 3.960 -0.001 0.000 0.297 192 G C -3.363 171.355 174.900 -0.303 0.000 1.344 192 G CA -0.785 44.029 45.100 -0.475 0.000 0.851 192 G HN 0.376 nan 8.290 nan 0.000 0.567 193 P HA 0.343 nan 4.420 nan 0.000 0.281 193 P C 0.441 177.722 177.300 -0.033 0.000 1.264 193 P CA -0.043 63.041 63.100 -0.027 0.000 0.824 193 P CB 1.226 32.914 31.700 -0.019 0.000 1.092 194 N N -0.031 118.649 118.700 -0.032 0.000 1.629 194 N HA -0.304 4.435 4.740 -0.001 0.000 0.153 194 N C 1.175 176.571 175.510 -0.190 0.000 0.652 194 N CA 1.841 54.838 53.050 -0.088 0.000 1.156 194 N CB -1.896 36.606 38.487 0.025 0.000 1.324 194 N HN 0.550 nan 8.380 nan 0.000 0.449 195 Y N 2.113 122.294 120.300 -0.197 0.000 2.529 195 Y HA 0.245 4.794 4.550 -0.001 0.000 0.290 195 Y C 1.837 177.556 175.900 -0.302 0.000 1.177 195 Y CA 0.439 58.319 58.100 -0.366 0.000 1.305 195 Y CB -0.161 37.836 38.460 -0.771 0.000 1.047 195 Y HN 0.426 nan 8.280 nan 0.000 0.522 196 G N -0.024 108.744 108.800 -0.053 0.000 2.299 196 G HA2 0.347 4.306 3.960 -0.001 0.000 0.256 196 G HA3 0.347 4.306 3.960 -0.001 0.000 0.256 196 G C 1.049 176.049 174.900 0.167 0.000 1.259 196 G CA 0.431 45.514 45.100 -0.029 0.000 0.943 196 G HN 0.561 nan 8.290 nan 0.000 0.479 197 G N 2.428 111.393 108.800 0.274 0.000 2.194 197 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.236 197 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.236 197 G C 0.176 175.277 174.900 0.336 0.000 0.987 197 G CA 0.174 45.553 45.100 0.464 0.000 0.635 197 G HN 0.757 nan 8.290 nan 0.000 0.520 198 D N 1.215 121.789 120.400 0.291 0.000 2.389 198 D HA 0.603 5.242 4.640 -0.001 0.000 0.247 198 D C 0.478 176.896 176.300 0.197 0.000 1.128 198 D CA 1.189 55.330 54.000 0.235 0.000 0.884 198 D CB 1.394 42.321 40.800 0.211 0.000 1.194 198 D HN 0.832 nan 8.370 nan 0.000 0.441 199 A N 3.000 125.895 122.820 0.126 0.000 2.343 199 A HA 0.529 4.848 4.320 -0.001 0.000 0.308 199 A C -1.023 176.593 177.584 0.053 0.000 1.092 199 A CA -0.675 51.375 52.037 0.022 0.000 0.751 199 A CB 0.615 19.738 19.000 0.204 0.000 1.203 199 A HN 0.697 nan 8.150 nan 0.000 0.452 200 H N 0.595 119.640 119.070 -0.043 0.000 2.524 200 H HA 0.620 5.175 4.556 -0.001 0.000 0.353 200 H C -1.566 173.474 175.328 -0.479 0.000 1.136 200 H CA -0.601 55.406 56.048 -0.068 0.000 1.193 200 H CB 1.908 31.743 29.762 0.121 0.000 1.558 200 H HN 0.558 nan 8.280 nan 0.000 0.515 201 F N 0.840 120.629 119.950 -0.268 0.000 2.467 201 F HA 0.090 4.616 4.527 -0.000 0.000 0.336 201 F C 0.346 175.996 175.800 -0.250 0.000 1.123 201 F CA -1.031 56.717 58.000 -0.420 0.000 0.964 201 F CB 1.303 39.719 39.000 -0.973 0.000 1.136 201 F HN 0.538 nan 8.300 nan 0.000 0.447 202 D N 2.980 123.083 120.400 -0.494 0.000 2.383 202 D HA -0.095 4.544 4.640 -0.001 0.000 0.275 202 D C 0.689 177.149 176.300 0.267 0.000 1.344 202 D CA 0.573 54.275 54.000 -0.496 0.000 0.984 202 D CB 0.249 40.580 40.800 -0.782 0.000 1.104 202 D HN 0.457 nan 8.370 nan 0.000 0.524 203 D N 2.421 123.027 120.400 0.344 0.000 2.358 203 D HA -0.082 4.558 4.640 -0.001 0.000 0.241 203 D C 0.510 176.936 176.300 0.210 0.000 1.094 203 D CA 0.202 54.446 54.000 0.406 0.000 0.907 203 D CB 0.326 41.329 40.800 0.338 0.000 0.893 203 D HN 0.409 nan 8.370 nan 0.000 0.528 204 D N 0.012 120.482 120.400 0.117 0.000 2.350 204 D HA -0.014 4.625 4.640 -0.001 0.000 0.213 204 D C 0.416 176.687 176.300 -0.049 0.000 1.031 204 D CA 0.267 54.291 54.000 0.040 0.000 0.861 204 D CB 0.551 41.377 40.800 0.043 0.000 0.926 204 D HN 0.235 nan 8.370 nan 0.000 0.520 205 E N 0.161 120.287 120.200 -0.124 0.000 2.349 205 E HA 0.146 4.495 4.350 -0.001 0.000 0.262 205 E C 0.409 176.741 176.600 -0.447 0.000 1.088 205 E CA -0.144 56.027 56.400 -0.382 0.000 0.899 205 E CB 0.920 30.107 29.700 -0.856 0.000 1.044 205 E HN -0.092 nan 8.360 nan 0.000 0.420 206 T N 0.409 114.686 114.554 -0.462 0.000 2.770 206 T HA 0.416 4.765 4.350 -0.001 0.000 0.297 206 T C -1.179 173.293 174.700 -0.380 0.000 0.997 206 T CA -0.691 61.215 62.100 -0.323 0.000 0.949 206 T CB -0.213 68.543 68.868 -0.187 0.000 0.941 206 T HN 0.319 nan 8.240 nan 0.000 0.457 207 W N 3.508 124.824 121.300 0.025 0.000 2.496 207 W HA 0.591 5.250 4.660 -0.001 0.000 0.327 207 W C 0.622 177.140 176.519 -0.003 0.000 1.086 207 W CA -0.624 56.748 57.345 0.044 0.000 1.222 207 W CB 1.836 31.337 29.460 0.068 0.000 1.304 207 W HN 0.852 nan 8.180 nan 0.000 0.547 208 T N -2.361 112.353 114.554 0.266 0.000 2.865 208 T HA 0.369 4.718 4.350 -0.001 0.000 0.294 208 T C 0.442 175.232 174.700 0.149 0.000 1.119 208 T CA -0.575 61.607 62.100 0.137 0.000 1.007 208 T CB 1.379 70.278 68.868 0.050 0.000 1.225 208 T HN 0.355 nan 8.240 nan 0.000 0.515 209 S N -0.595 115.162 115.700 0.096 0.000 2.577 209 S HA 0.358 4.827 4.470 -0.001 0.000 0.219 209 S C 0.902 175.577 174.600 0.125 0.000 0.962 209 S CA 0.155 58.413 58.200 0.097 0.000 0.921 209 S CB -0.674 62.552 63.200 0.045 0.000 0.789 209 S HN 1.114 nan 8.310 nan 0.000 0.497 210 S N 1.339 117.103 115.700 0.107 0.000 3.137 210 S HA 0.551 5.021 4.470 -0.001 0.000 0.292 210 S C 0.959 175.519 174.600 -0.066 0.000 1.041 210 S CA 0.146 58.393 58.200 0.078 0.000 0.956 210 S CB 0.612 63.816 63.200 0.008 0.000 1.360 210 S HN 0.360 nan 8.310 nan 0.000 0.690 211 S N -0.148 115.336 115.700 -0.359 0.000 2.503 211 S HA 0.252 4.722 4.470 -0.001 0.000 0.217 211 S C 0.412 174.760 174.600 -0.420 0.000 0.999 211 S CA -0.387 57.304 58.200 -0.847 0.000 0.914 211 S CB -0.627 62.037 63.200 -0.892 0.000 0.782 211 S HN 0.631 nan 8.310 nan 0.000 0.520 212 K N 1.971 122.220 120.400 -0.251 0.000 2.319 212 K HA 0.444 4.764 4.320 -0.001 0.000 0.265 212 K C 1.332 177.786 176.600 -0.243 0.000 1.000 212 K CA 0.195 56.356 56.287 -0.211 0.000 0.943 212 K CB -0.232 32.181 32.500 -0.145 0.000 0.950 212 K HN 0.298 nan 8.250 nan 0.000 0.485 213 G N 1.219 109.815 108.800 -0.339 0.000 2.564 213 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.309 213 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.309 213 G C -0.882 173.628 174.900 -0.650 0.000 1.320 213 G CA 0.111 44.889 45.100 -0.537 0.000 0.941 213 G HN 0.544 nan 8.290 nan 0.000 0.543 214 Y N 1.224 121.307 120.300 -0.362 0.000 2.350 214 Y HA 0.353 4.902 4.550 -0.001 0.000 0.340 214 Y C 1.080 177.051 175.900 0.117 0.000 1.006 214 Y CA -0.618 57.263 58.100 -0.365 0.000 1.166 214 Y CB 0.932 38.960 38.460 -0.719 0.000 1.168 214 Y HN 0.547 nan 8.280 nan 0.000 0.502 215 N N 4.160 123.143 118.700 0.471 0.000 2.427 215 N HA -0.070 4.669 4.740 -0.001 0.000 0.269 215 N C 1.025 176.834 175.510 0.498 0.000 1.235 215 N CA -0.041 53.301 53.050 0.486 0.000 0.934 215 N CB 0.653 39.505 38.487 0.609 0.000 1.121 215 N HN 0.821 nan 8.380 nan 0.000 0.480 216 L N 6.618 128.092 121.223 0.417 0.000 2.043 216 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 216 L C 1.870 178.767 176.870 0.045 0.000 1.075 216 L CA 1.771 56.727 54.840 0.193 0.000 0.752 216 L CB -0.940 41.054 42.059 -0.109 0.000 0.891 216 L HN 0.692 nan 8.230 nan 0.000 0.432 217 F N -0.549 119.375 119.950 -0.042 0.000 2.134 217 F HA -0.205 4.322 4.527 0.000 0.000 0.299 217 F C 1.911 177.640 175.800 -0.118 0.000 1.097 217 F CA 1.891 59.818 58.000 -0.122 0.000 1.264 217 F CB -0.501 38.423 39.000 -0.127 0.000 1.001 217 F HN 0.078 nan 8.300 nan 0.000 0.479 218 L N -0.313 120.679 121.223 -0.385 0.000 2.027 218 L HA -0.181 4.159 4.340 -0.001 0.000 0.206 218 L C 2.458 179.219 176.870 -0.182 0.000 1.074 218 L CA 1.112 55.667 54.840 -0.474 0.000 0.745 218 L CB -1.060 40.952 42.059 -0.080 0.000 0.898 218 L HN 0.033 nan 8.230 nan 0.000 0.433 219 V N 0.270 120.250 119.914 0.109 0.000 2.343 219 V HA -0.305 3.815 4.120 -0.001 0.000 0.247 219 V C 2.808 178.940 176.094 0.063 0.000 1.051 219 V CA 1.848 64.254 62.300 0.178 0.000 1.036 219 V CB -1.007 31.066 31.823 0.417 0.000 0.654 219 V HN 0.483 nan 8.190 nan 0.000 0.451 220 A N 0.114 122.911 122.820 -0.039 0.000 1.908 220 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 220 A C 2.433 179.513 177.584 -0.840 0.000 1.181 220 A CA 2.244 53.981 52.037 -0.499 0.000 0.627 220 A CB -0.856 17.850 19.000 -0.490 0.000 0.818 220 A HN 0.597 nan 8.150 nan 0.000 0.445 221 A N -1.110 121.362 122.820 -0.579 0.000 1.972 221 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 221 A C 1.972 179.576 177.584 0.033 0.000 1.169 221 A CA 2.079 53.909 52.037 -0.345 0.000 0.635 221 A CB -0.849 17.719 19.000 -0.720 0.000 0.810 221 A HN 0.837 nan 8.150 nan 0.000 0.446 222 H N -0.415 118.576 119.070 -0.131 0.000 2.326 222 H HA -0.087 4.468 4.556 -0.001 0.000 0.301 222 H C 1.915 177.187 175.328 -0.094 0.000 1.081 222 H CA 1.733 57.768 56.048 -0.022 0.000 1.334 222 H CB 0.086 29.837 29.762 -0.018 0.000 1.385 222 H HN 0.338 nan 8.280 nan 0.000 0.504 223 E N 0.174 120.356 120.200 -0.030 0.000 2.160 223 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 223 E C 1.959 178.588 176.600 0.049 0.000 0.991 223 E CA 0.690 57.065 56.400 -0.042 0.000 0.810 223 E CB -0.319 29.254 29.700 -0.212 0.000 0.742 223 E HN 0.531 nan 8.360 nan 0.000 0.466 224 F N 0.486 120.387 119.950 -0.083 0.000 2.206 224 F HA 0.093 4.619 4.527 -0.001 0.000 0.298 224 F C 2.461 178.043 175.800 -0.364 0.000 1.090 224 F CA 0.688 58.580 58.000 -0.180 0.000 1.323 224 F CB -1.449 37.370 39.000 -0.302 0.000 1.028 224 F HN 0.056 nan 8.300 nan 0.000 0.492 225 G N -0.088 108.513 108.800 -0.332 0.000 2.513 225 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 225 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 225 G C 1.653 176.353 174.900 -0.334 0.000 1.160 225 G CA 1.307 45.966 45.100 -0.735 0.000 0.767 225 G HN 0.314 nan 8.290 nan 0.000 0.571 226 H N 0.905 119.847 119.070 -0.214 0.000 2.289 226 H HA -0.052 4.504 4.556 -0.001 0.000 0.296 226 H C 3.074 178.374 175.328 -0.045 0.000 1.091 226 H CA 1.474 57.429 56.048 -0.156 0.000 1.274 226 H CB -0.767 28.896 29.762 -0.165 0.000 1.364 226 H HN 0.289 nan 8.280 nan 0.000 0.490 227 S N 0.343 116.154 115.700 0.185 0.000 2.423 227 S HA -0.110 4.359 4.470 -0.001 0.000 0.238 227 S C 2.105 176.942 174.600 0.394 0.000 1.028 227 S CA 0.911 59.274 58.200 0.272 0.000 1.000 227 S CB -0.167 63.214 63.200 0.302 0.000 0.797 227 S HN 0.298 nan 8.310 nan 0.000 0.487 228 L N -0.415 120.947 121.223 0.231 0.000 2.640 228 L HA 0.329 4.668 4.340 -0.001 0.000 0.230 228 L C 1.570 178.600 176.870 0.268 0.000 1.123 228 L CA 0.362 55.400 54.840 0.330 0.000 0.900 228 L CB 0.095 42.189 42.059 0.058 0.000 1.146 228 L HN 0.448 nan 8.230 nan 0.000 0.484 229 G N 0.323 109.184 108.800 0.101 0.000 2.168 229 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.197 229 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.197 229 G C 0.066 174.960 174.900 -0.010 0.000 0.997 229 G CA -0.585 44.532 45.100 0.027 0.000 0.658 229 G HN 0.115 nan 8.290 nan 0.000 0.513 230 L N 1.196 122.394 121.223 -0.041 0.000 2.331 230 L HA 0.450 4.789 4.340 -0.001 0.000 0.278 230 L C 0.692 177.560 176.870 -0.003 0.000 1.106 230 L CA -0.621 54.180 54.840 -0.065 0.000 0.824 230 L CB 0.948 42.907 42.059 -0.167 0.000 1.142 230 L HN 0.133 nan 8.230 nan 0.000 0.443 231 D N 0.688 121.080 120.400 -0.014 0.000 2.496 231 D HA 0.172 4.812 4.640 -0.001 0.000 0.283 231 D C -0.223 176.051 176.300 -0.043 0.000 1.214 231 D CA -0.378 53.596 54.000 -0.045 0.000 1.089 231 D CB 0.514 41.275 40.800 -0.065 0.000 1.141 231 D HN 0.386 nan 8.370 nan 0.000 0.580 232 H N -0.696 118.452 119.070 0.130 0.000 2.652 232 H HA 0.282 4.837 4.556 -0.001 0.000 0.349 232 H C 0.017 175.412 175.328 0.111 0.000 1.099 232 H CA -0.255 55.857 56.048 0.107 0.000 1.417 232 H CB 0.992 30.804 29.762 0.083 0.000 1.457 232 H HN -0.020 nan 8.280 nan 0.000 0.568 233 S N 0.981 116.875 115.700 0.323 0.000 2.616 233 S HA 0.120 4.590 4.470 -0.001 0.000 0.277 233 S C 0.807 175.644 174.600 0.396 0.000 1.234 233 S CA -0.880 57.500 58.200 0.301 0.000 1.028 233 S CB 0.561 63.949 63.200 0.314 0.000 0.988 233 S HN 0.650 nan 8.310 nan 0.000 0.522 234 K N 1.494 122.084 120.400 0.316 0.000 2.358 234 K HA 0.126 4.445 4.320 -0.001 0.000 0.197 234 K C -0.413 176.330 176.600 0.238 0.000 1.025 234 K CA -0.155 56.347 56.287 0.358 0.000 1.104 234 K CB 0.125 32.748 32.500 0.204 0.000 0.855 234 K HN 0.492 nan 8.250 nan 0.000 0.531 235 D N 2.603 123.086 120.400 0.139 0.000 2.365 235 D HA 0.091 4.730 4.640 -0.001 0.000 0.237 235 D C -1.944 174.082 176.300 -0.456 0.000 1.190 235 D CA -2.249 51.701 54.000 -0.084 0.000 0.867 235 D CB 1.641 42.435 40.800 -0.010 0.000 1.050 235 D HN -0.129 nan 8.370 nan 0.000 0.491 236 P HA -0.023 nan 4.420 nan 0.000 0.223 236 P C 1.159 178.028 177.300 -0.718 0.000 1.144 236 P CA 0.666 62.849 63.100 -1.529 0.000 0.783 236 P CB 0.303 31.500 31.700 -0.838 0.000 0.771 237 G N -0.870 107.712 108.800 -0.363 0.000 2.712 237 G HA2 0.174 4.134 3.960 -0.001 0.000 0.212 237 G HA3 0.174 4.134 3.960 -0.001 0.000 0.212 237 G C 0.578 175.428 174.900 -0.084 0.000 1.142 237 G CA 0.277 45.268 45.100 -0.182 0.000 0.789 237 G HN 0.411 nan 8.290 nan 0.000 0.535 238 A N 0.058 122.854 122.820 -0.040 0.000 2.388 238 A HA 0.525 4.844 4.320 -0.001 0.000 0.257 238 A C 1.297 178.997 177.584 0.192 0.000 1.095 238 A CA -0.536 51.554 52.037 0.089 0.000 0.791 238 A CB 0.790 19.871 19.000 0.136 0.000 1.029 238 A HN 0.342 nan 8.150 nan 0.000 0.489 239 L N 1.966 123.306 121.223 0.196 0.000 2.191 239 L HA -0.098 4.242 4.340 -0.001 0.000 0.212 239 L C 1.591 178.692 176.870 0.386 0.000 1.103 239 L CA 1.817 56.815 54.840 0.264 0.000 0.769 239 L CB -0.247 41.961 42.059 0.248 0.000 0.908 239 L HN 0.656 nan 8.230 nan 0.000 0.438 240 M N -1.007 118.795 119.600 0.336 0.000 2.563 240 M HA 0.097 4.576 4.480 -0.001 0.000 0.231 240 M C -0.014 176.545 176.300 0.433 0.000 1.136 240 M CA -0.330 55.141 55.300 0.285 0.000 1.026 240 M CB -1.256 31.429 32.600 0.141 0.000 1.597 240 M HN 0.096 nan 8.290 nan 0.000 0.495 241 F N 4.141 124.221 119.950 0.218 0.000 2.504 241 F HA 0.229 4.755 4.527 -0.001 0.000 0.369 241 F C -1.419 174.396 175.800 0.025 0.000 1.082 241 F CA -2.235 55.828 58.000 0.105 0.000 1.216 241 F CB 0.753 39.789 39.000 0.059 0.000 1.108 241 F HN 0.019 nan 8.300 nan 0.000 0.554 242 P HA 0.084 nan 4.420 nan 0.000 0.254 242 P C -0.631 176.419 177.300 -0.416 0.000 1.631 242 P CA 0.740 63.477 63.100 -0.603 0.000 0.861 242 P CB -0.484 30.692 31.700 -0.875 0.000 1.663 243 I N 0.156 120.600 120.570 -0.210 0.000 2.499 243 I HA 0.201 4.370 4.170 -0.001 0.000 0.288 243 I C -0.284 175.888 176.117 0.092 0.000 1.048 243 I CA -1.273 60.020 61.300 -0.012 0.000 1.062 243 I CB 2.013 40.088 38.000 0.125 0.000 1.238 243 I HN -0.090 nan 8.210 nan 0.000 0.426 244 Y N 5.632 125.928 120.300 -0.008 0.000 2.544 244 Y HA 0.168 4.717 4.550 -0.001 0.000 0.330 244 Y C -0.059 175.913 175.900 0.120 0.000 1.136 244 Y CA 0.813 58.948 58.100 0.060 0.000 1.417 244 Y CB 0.615 39.141 38.460 0.110 0.000 1.229 244 Y HN 0.484 nan 8.280 nan 0.000 0.532 245 T N 7.268 121.557 114.554 -0.443 0.000 2.881 245 T HA 0.170 4.519 4.350 -0.001 0.000 0.290 245 T C -1.670 172.730 174.700 -0.499 0.000 1.000 245 T CA -0.495 61.430 62.100 -0.291 0.000 0.978 245 T CB 0.483 69.283 68.868 -0.114 0.000 0.997 245 T HN 0.491 nan 8.240 nan 0.000 0.443 246 Y N 1.733 121.803 120.300 -0.384 0.000 2.299 246 Y HA 0.479 5.029 4.550 -0.001 0.000 0.326 246 Y C 1.036 176.895 175.900 -0.069 0.000 1.164 246 Y CA 0.314 58.273 58.100 -0.236 0.000 1.234 246 Y CB 1.405 39.844 38.460 -0.035 0.000 1.219 246 Y HN 0.677 nan 8.280 nan 0.000 0.497 247 T N 2.745 116.700 114.554 -0.998 0.000 3.125 247 T HA 0.327 4.677 4.350 -0.001 0.000 0.252 247 T C -0.065 174.246 174.700 -0.649 0.000 0.981 247 T CA 0.489 62.216 62.100 -0.621 0.000 1.069 247 T CB -0.250 68.552 68.868 -0.109 0.000 1.091 247 T HN 1.215 nan 8.240 nan 0.000 0.460 248 G N 3.349 111.755 108.800 -0.657 0.000 3.439 248 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.684 248 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.684 248 G C 0.474 175.413 174.900 0.066 0.000 1.005 248 G CA 0.253 45.292 45.100 -0.101 0.000 0.837 248 G HN 0.509 nan 8.290 nan 0.000 0.470 249 K N 1.126 121.549 120.400 0.039 0.000 2.037 249 K HA -0.316 4.003 4.320 -0.001 0.000 0.229 249 K C 2.599 179.184 176.600 -0.025 0.000 1.040 249 K CA 3.167 59.397 56.287 -0.094 0.000 0.981 249 K CB -0.859 31.516 32.500 -0.208 0.000 0.749 249 K HN 1.553 nan 8.250 nan 0.000 0.451 250 S N 0.889 116.561 115.700 -0.046 0.000 2.507 250 S HA -0.085 4.384 4.470 -0.001 0.000 0.235 250 S C 1.566 176.053 174.600 -0.188 0.000 0.988 250 S CA 0.815 58.945 58.200 -0.117 0.000 0.944 250 S CB -0.557 62.543 63.200 -0.167 0.000 0.762 250 S HN 0.400 nan 8.310 nan 0.000 0.526 251 H N -1.147 117.937 119.070 0.024 0.000 2.526 251 H HA 0.213 4.768 4.556 -0.001 0.000 0.274 251 H C -0.698 174.649 175.328 0.032 0.000 0.999 251 H CA -0.443 55.610 56.048 0.008 0.000 1.157 251 H CB -0.080 29.672 29.762 -0.017 0.000 1.407 251 H HN 0.535 nan 8.280 nan 0.000 0.568 252 F N 2.366 122.343 119.950 0.046 0.000 2.421 252 F HA 0.437 4.963 4.527 -0.001 0.000 0.358 252 F C 0.157 175.975 175.800 0.030 0.000 1.115 252 F CA -0.515 57.521 58.000 0.060 0.000 1.160 252 F CB 0.280 39.385 39.000 0.175 0.000 1.123 252 F HN -0.072 nan 8.300 nan 0.000 0.508 253 M N 6.905 126.017 119.600 -0.813 0.000 2.393 253 M HA 0.447 4.926 4.480 -0.001 0.000 0.316 253 M C -1.290 174.381 176.300 -1.050 0.000 1.087 253 M CA -0.875 54.035 55.300 -0.649 0.000 0.937 253 M CB 1.337 33.750 32.600 -0.312 0.000 1.668 253 M HN 0.713 nan 8.290 nan 0.000 0.438 254 L N 5.184 126.029 121.223 -0.629 0.000 2.562 254 L HA 0.280 4.619 4.340 -0.001 0.000 0.271 254 L C -1.870 174.839 176.870 -0.269 0.000 1.167 254 L CA -1.245 53.361 54.840 -0.388 0.000 0.917 254 L CB 0.972 42.931 42.059 -0.167 0.000 1.187 254 L HN 0.653 nan 8.230 nan 0.000 0.482 255 P HA 0.024 nan 4.420 nan 0.000 0.270 255 P C -0.077 177.194 177.300 -0.047 0.000 1.223 255 P CA -0.234 62.790 63.100 -0.126 0.000 0.785 255 P CB 0.634 32.282 31.700 -0.087 0.000 0.923 256 D N -0.358 120.025 120.400 -0.028 0.000 2.310 256 D HA -0.159 4.480 4.640 -0.001 0.000 0.212 256 D C 1.326 177.652 176.300 0.043 0.000 0.965 256 D CA 0.982 54.986 54.000 0.008 0.000 0.879 256 D CB -0.218 40.583 40.800 0.001 0.000 0.921 256 D HN 0.416 nan 8.370 nan 0.000 0.510 257 D N -0.521 119.908 120.400 0.047 0.000 2.183 257 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 257 D C 1.327 177.706 176.300 0.132 0.000 0.969 257 D CA 1.041 55.088 54.000 0.078 0.000 0.842 257 D CB 0.152 40.994 40.800 0.070 0.000 0.957 257 D HN 0.164 nan 8.370 nan 0.000 0.484 258 D N -0.239 120.258 120.400 0.163 0.000 2.162 258 D HA -0.090 4.550 4.640 -0.001 0.000 0.203 258 D C 2.317 178.814 176.300 0.328 0.000 0.967 258 D CA 0.387 54.561 54.000 0.289 0.000 0.840 258 D CB -0.087 40.899 40.800 0.309 0.000 0.972 258 D HN 0.159 nan 8.370 nan 0.000 0.482 259 V N 1.907 121.937 119.914 0.194 0.000 2.220 259 V HA -0.290 3.830 4.120 -0.001 0.000 0.250 259 V C 2.601 178.800 176.094 0.177 0.000 1.056 259 V CA 1.779 64.187 62.300 0.179 0.000 1.016 259 V CB -0.503 31.377 31.823 0.095 0.000 0.639 259 V HN 0.127 nan 8.190 nan 0.000 0.446 260 Q N 0.139 120.017 119.800 0.130 0.000 2.124 260 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 260 Q C 2.340 178.411 176.000 0.119 0.000 0.977 260 Q CA 1.876 57.743 55.803 0.108 0.000 0.850 260 Q CB -1.226 27.559 28.738 0.078 0.000 0.901 260 Q HN 0.705 nan 8.270 nan 0.000 0.429 261 G N 0.921 109.807 108.800 0.143 0.000 2.453 261 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.215 261 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.215 261 G C 1.524 176.509 174.900 0.143 0.000 1.201 261 G CA 0.629 45.807 45.100 0.131 0.000 0.784 261 G HN 0.384 nan 8.290 nan 0.000 0.545 262 I N 0.120 120.829 120.570 0.231 0.000 2.493 262 I HA -0.113 4.056 4.170 -0.001 0.000 0.254 262 I C 2.809 179.094 176.117 0.280 0.000 1.160 262 I CA 0.931 62.392 61.300 0.269 0.000 1.445 262 I CB 0.042 38.286 38.000 0.405 0.000 1.086 262 I HN 0.255 nan 8.210 nan 0.000 0.433 263 Q N -0.467 119.467 119.800 0.223 0.000 2.331 263 Q HA -0.121 4.218 4.340 -0.001 0.000 0.203 263 Q C 2.244 178.308 176.000 0.106 0.000 0.944 263 Q CA 1.316 57.228 55.803 0.182 0.000 0.892 263 Q CB 0.071 28.902 28.738 0.154 0.000 0.983 263 Q HN 0.579 nan 8.270 nan 0.000 0.482 264 S N 0.202 115.947 115.700 0.074 0.000 2.442 264 S HA -0.098 4.372 4.470 -0.001 0.000 0.236 264 S C 1.754 176.324 174.600 -0.051 0.000 1.007 264 S CA 0.810 59.021 58.200 0.019 0.000 0.965 264 S CB -0.105 63.107 63.200 0.019 0.000 0.773 264 S HN 0.319 nan 8.310 nan 0.000 0.504 265 L N -1.820 119.334 121.223 -0.114 0.000 2.316 265 L HA 0.267 4.606 4.340 -0.001 0.000 0.207 265 L C 1.380 177.937 176.870 -0.523 0.000 1.070 265 L CA 0.778 55.380 54.840 -0.397 0.000 0.820 265 L CB -0.058 41.608 42.059 -0.656 0.000 0.992 265 L HN 0.320 nan 8.230 nan 0.000 0.466 266 Y N -0.408 119.936 120.300 0.073 0.000 2.527 266 Y HA 0.441 4.991 4.550 -0.001 0.000 0.247 266 Y C 1.245 177.187 175.900 0.069 0.000 1.138 266 Y CA -0.017 58.128 58.100 0.075 0.000 1.228 266 Y CB 0.294 38.809 38.460 0.093 0.000 1.252 266 Y HN 0.138 nan 8.280 nan 0.000 0.531 267 G N 1.795 110.696 108.800 0.169 0.000 2.877 267 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.279 267 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.279 267 G C -2.705 172.283 174.900 0.147 0.000 1.431 267 G CA -0.962 44.216 45.100 0.129 0.000 0.883 267 G HN 0.026 nan 8.290 nan 0.000 0.547 268 P HA 0.434 nan 4.420 nan 0.000 0.272 268 P C 0.856 178.215 177.300 0.099 0.000 1.230 268 P CA 0.735 63.898 63.100 0.106 0.000 0.788 268 P CB 0.595 32.343 31.700 0.079 0.000 0.949 269 G N 0.269 109.127 108.800 0.097 0.000 2.532 269 G HA2 0.137 4.097 3.960 -0.001 0.000 0.291 269 G HA3 0.137 4.097 3.960 -0.001 0.000 0.291 269 G C -0.484 174.453 174.900 0.061 0.000 1.349 269 G CA -0.396 44.752 45.100 0.080 0.000 1.038 269 G HN 0.413 nan 8.290 nan 0.000 0.518 270 D N 0.678 121.109 120.400 0.050 0.000 2.533 270 D HA 0.203 4.843 4.640 -0.001 0.000 0.236 270 D C 0.630 176.955 176.300 0.041 0.000 1.137 270 D CA 1.163 55.187 54.000 0.040 0.000 0.867 270 D CB 0.269 41.089 40.800 0.034 0.000 1.170 270 D HN 0.468 nan 8.370 nan 0.000 0.474 271 E N 0.000 120.221 120.200 0.035 0.000 2.725 271 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 271 E CA 0.000 56.420 56.400 0.034 0.000 0.976 271 E CB 0.000 29.720 29.700 0.033 0.000 0.812 271 E HN 0.000 nan 8.360 nan 0.000 0.440