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 3ma2_1_A DATA FIRST_RESID 117 DATA SEQUENCE LKWQHNEITF CIQNYTPKVG EYATYEAIRK AFRVWESATP LRFREVPYAY DATA SEQUENCE IREGHEKQAD IMIFFAEGFH GDSTPFDGEG GFLAHAYFPG PNIGGDTHFD DATA SEQUENCE SAEPWTVRNE DLNGNDIFLV AVHELGHALG LEHSSDPSAI MAPFYQWMDT DATA SEQUENCE ENFVLPDDDR RGIQQLYG 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 117 L HA 0.000 nan 4.340 nan 0.000 0.249 117 L C 0.000 176.750 176.870 -0.200 0.000 1.165 117 L CA 0.000 54.774 54.840 -0.111 0.000 0.813 117 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 118 K N -1.222 119.046 120.400 -0.220 0.000 2.288 118 K HA 0.702 5.039 4.320 0.027 0.000 0.234 118 K C -0.939 175.526 176.600 -0.224 0.000 1.037 118 K CA -0.962 55.190 56.287 -0.224 0.000 0.914 118 K CB 0.750 33.111 32.500 -0.231 0.000 1.197 118 K HN 0.290 nan 8.250 nan 0.000 0.471 119 W N 0.896 122.279 121.300 0.139 0.000 2.308 119 W HA 0.098 4.763 4.660 0.009 0.000 0.324 119 W C 1.689 178.236 176.519 0.045 0.000 1.387 119 W CA 0.243 57.636 57.345 0.080 0.000 1.250 119 W CB 0.391 29.907 29.460 0.094 0.000 1.257 119 W HN 0.835 nan 8.180 nan 0.000 0.554 120 Q N 2.470 122.313 119.800 0.072 0.000 2.269 120 Q HA -0.042 4.315 4.340 0.027 0.000 0.201 120 Q C 0.326 176.309 176.000 -0.027 0.000 0.946 120 Q CA 1.175 56.925 55.803 -0.088 0.000 0.877 120 Q CB -0.480 28.110 28.738 -0.247 0.000 0.963 120 Q HN 0.530 nan 8.270 nan 0.000 0.472 121 H N -0.938 118.243 119.070 0.185 0.000 2.499 121 H HA 0.359 4.931 4.556 0.027 0.000 0.340 121 H C 0.148 175.508 175.328 0.053 0.000 1.148 121 H CA -1.097 55.009 56.048 0.097 0.000 1.215 121 H CB 1.447 31.246 29.762 0.061 0.000 1.529 121 H HN 0.463 nan 8.280 nan 0.000 0.510 122 N N 0.714 119.486 118.700 0.120 0.000 2.376 122 N HA -0.076 4.681 4.740 0.027 0.000 0.177 122 N C 0.431 175.845 175.510 -0.160 0.000 1.024 122 N CA 0.518 53.544 53.050 -0.040 0.000 0.893 122 N CB 0.508 38.976 38.487 -0.032 0.000 0.980 122 N HN 0.756 nan 8.380 nan 0.000 0.439 123 E N 1.582 121.727 120.200 -0.092 0.000 2.129 123 E HA 0.388 4.754 4.350 0.027 0.000 0.283 123 E C -0.535 175.972 176.600 -0.154 0.000 1.080 123 E CA 0.077 56.391 56.400 -0.144 0.000 0.867 123 E CB -0.135 29.512 29.700 -0.089 0.000 1.056 123 E HN 0.203 nan 8.360 nan 0.000 0.404 124 I N 2.380 122.796 120.570 -0.257 0.000 2.436 124 I HA 0.400 4.586 4.170 0.027 0.000 0.289 124 I C 0.593 176.667 176.117 -0.072 0.000 1.010 124 I CA -0.917 60.235 61.300 -0.246 0.000 1.098 124 I CB 2.619 40.385 38.000 -0.390 0.000 1.266 124 I HN 0.599 nan 8.210 nan 0.000 0.434 125 T N 2.742 117.239 114.554 -0.094 0.000 2.918 125 T HA 0.778 5.145 4.350 0.027 0.000 0.283 125 T C -0.568 174.148 174.700 0.026 0.000 1.001 125 T CA -0.509 61.554 62.100 -0.063 0.000 1.041 125 T CB 1.503 70.325 68.868 -0.077 0.000 1.028 125 T HN 0.444 nan 8.240 nan 0.000 0.511 126 F N -1.157 118.712 119.950 -0.135 0.000 2.668 126 F HA 0.765 5.304 4.527 0.019 0.000 0.309 126 F C -1.204 174.585 175.800 -0.017 0.000 1.117 126 F CA -1.690 56.255 58.000 -0.092 0.000 0.951 126 F CB 0.924 39.768 39.000 -0.261 0.000 1.323 126 F HN 0.934 nan 8.300 nan 0.000 0.451 127 C N 3.362 122.789 119.300 0.212 0.000 2.686 127 C HA 0.804 5.280 4.460 0.027 0.000 0.318 127 C C -0.979 174.193 174.990 0.304 0.000 1.160 127 C CA -0.717 58.385 59.018 0.140 0.000 1.396 127 C CB 0.740 28.580 27.740 0.166 0.000 1.924 127 C HN 0.832 nan 8.230 nan 0.000 0.471 128 I N 6.052 126.788 120.570 0.276 0.000 2.328 128 I HA 0.268 4.454 4.170 0.027 0.000 0.287 128 I C 1.005 177.186 176.117 0.107 0.000 1.012 128 I CA 0.104 61.497 61.300 0.156 0.000 1.195 128 I CB 1.662 39.596 38.000 -0.111 0.000 1.350 128 I HN 0.757 nan 8.210 nan 0.000 0.464 129 Q N 4.833 124.643 119.800 0.018 0.000 2.187 129 Q HA 0.002 4.359 4.340 0.027 0.000 0.199 129 Q C 0.191 176.182 176.000 -0.015 0.000 0.957 129 Q CA 0.835 56.474 55.803 -0.273 0.000 0.857 129 Q CB 0.160 28.513 28.738 -0.642 0.000 0.929 129 Q HN 0.843 nan 8.270 nan 0.000 0.453 130 N N -1.948 116.822 118.700 0.116 0.000 3.364 130 N HA 0.352 5.108 4.740 0.027 0.000 0.294 130 N C -1.462 174.143 175.510 0.158 0.000 1.562 130 N CA -0.837 52.310 53.050 0.161 0.000 0.862 130 N CB 1.015 39.514 38.487 0.020 0.000 1.691 130 N HN -0.031 nan 8.380 nan 0.000 0.572 131 Y N -2.690 117.564 120.300 -0.077 0.000 2.677 131 Y HA 0.670 5.237 4.550 0.028 0.000 0.334 131 Y C -0.872 174.587 175.900 -0.735 0.000 1.154 131 Y CA -1.117 56.733 58.100 -0.416 0.000 1.070 131 Y CB 1.317 39.717 38.460 -0.100 0.000 1.294 131 Y HN 0.556 nan 8.280 nan 0.000 0.475 132 T N 2.460 116.411 114.554 -1.004 0.000 2.795 132 T HA 0.376 4.742 4.350 0.027 0.000 0.282 132 T C -1.987 172.607 174.700 -0.177 0.000 0.980 132 T CA -2.405 59.275 62.100 -0.700 0.000 1.012 132 T CB 0.950 69.356 68.868 -0.771 0.000 0.936 132 T HN 0.596 nan 8.240 nan 0.000 0.457 133 P HA 0.034 nan 4.420 nan 0.000 0.230 133 P C 0.788 178.123 177.300 0.059 0.000 1.158 133 P CA 0.717 63.859 63.100 0.069 0.000 0.769 133 P CB 0.139 31.849 31.700 0.017 0.000 0.807 134 K N -0.708 119.710 120.400 0.031 0.000 2.365 134 K HA 0.034 4.370 4.320 0.027 0.000 0.199 134 K C 1.545 178.180 176.600 0.058 0.000 1.045 134 K CA 0.664 56.983 56.287 0.053 0.000 0.962 134 K CB 0.049 32.598 32.500 0.083 0.000 0.759 134 K HN 0.087 nan 8.250 nan 0.000 0.469 135 V N -0.690 119.250 119.914 0.044 0.000 3.219 135 V HA 0.216 4.352 4.120 0.027 0.000 0.240 135 V C 0.517 176.629 176.094 0.031 0.000 1.222 135 V CA 0.579 62.900 62.300 0.034 0.000 1.181 135 V CB 1.014 32.840 31.823 0.005 0.000 0.941 135 V HN 0.486 nan 8.190 nan 0.000 0.471 136 G N 0.165 109.000 108.800 0.058 0.000 2.539 136 G HA2 -0.115 3.861 3.960 0.027 0.000 0.686 136 G HA3 -0.115 3.861 3.960 0.027 0.000 0.686 136 G C 0.043 174.845 174.900 -0.163 0.000 1.258 136 G CA 0.161 45.266 45.100 0.009 0.000 0.846 136 G HN 0.176 nan 8.290 nan 0.000 0.647 137 E N -0.473 119.362 120.200 -0.608 0.000 2.013 137 E HA -0.220 4.146 4.350 0.027 0.000 0.202 137 E C 2.078 178.572 176.600 -0.178 0.000 1.018 137 E CA 2.219 58.115 56.400 -0.839 0.000 0.834 137 E CB -0.204 28.933 29.700 -0.938 0.000 0.770 137 E HN 0.717 nan 8.360 nan 0.000 0.459 138 Y N 0.633 120.805 120.300 -0.213 0.000 2.081 138 Y HA -0.281 4.286 4.550 0.029 0.000 0.280 138 Y C 1.981 177.879 175.900 -0.003 0.000 1.163 138 Y CA 2.149 60.188 58.100 -0.102 0.000 1.135 138 Y CB -0.770 37.628 38.460 -0.103 0.000 0.970 138 Y HN 0.146 nan 8.280 nan 0.000 0.498 139 A N -0.593 122.124 122.820 -0.171 0.000 1.972 139 A HA -0.166 4.170 4.320 0.027 0.000 0.219 139 A C 2.186 179.638 177.584 -0.219 0.000 1.169 139 A CA 2.177 54.068 52.037 -0.243 0.000 0.635 139 A CB -1.330 17.662 19.000 -0.014 0.000 0.810 139 A HN 0.582 nan 8.150 nan 0.000 0.446 140 T N -1.125 113.349 114.554 -0.134 0.000 2.674 140 T HA -0.173 4.193 4.350 0.027 0.000 0.265 140 T C 1.737 176.365 174.700 -0.121 0.000 1.039 140 T CA 1.813 63.830 62.100 -0.139 0.000 1.150 140 T CB -0.530 68.247 68.868 -0.152 0.000 0.864 140 T HN 0.573 nan 8.240 nan 0.000 0.427 141 Y N 1.317 121.511 120.300 -0.177 0.000 2.165 141 Y HA -0.168 4.400 4.550 0.030 0.000 0.286 141 Y C 2.793 178.607 175.900 -0.143 0.000 1.155 141 Y CA 1.450 59.495 58.100 -0.091 0.000 1.164 141 Y CB -0.214 38.211 38.460 -0.058 0.000 0.978 141 Y HN 0.209 nan 8.280 nan 0.000 0.513 142 E N 0.593 120.663 120.200 -0.216 0.000 2.072 142 E HA -0.185 4.181 4.350 0.027 0.000 0.191 142 E C 2.171 178.685 176.600 -0.143 0.000 0.985 142 E CA 1.372 57.618 56.400 -0.257 0.000 0.801 142 E CB -0.454 28.895 29.700 -0.584 0.000 0.750 142 E HN 0.315 nan 8.360 nan 0.000 0.452 143 A N 0.629 123.357 122.820 -0.154 0.000 1.883 143 A HA -0.144 4.192 4.320 0.027 0.000 0.217 143 A C 2.387 179.964 177.584 -0.011 0.000 1.186 143 A CA 1.747 53.739 52.037 -0.075 0.000 0.624 143 A CB -0.773 18.183 19.000 -0.074 0.000 0.822 143 A HN 0.370 nan 8.150 nan 0.000 0.444 144 I N -0.845 119.682 120.570 -0.072 0.000 2.252 144 I HA -0.256 3.930 4.170 0.027 0.000 0.245 144 I C 2.714 178.819 176.117 -0.019 0.000 1.102 144 I CA 1.306 62.555 61.300 -0.086 0.000 1.385 144 I CB -0.394 37.544 38.000 -0.103 0.000 1.064 144 I HN 0.261 nan 8.210 nan 0.000 0.414 145 R N 0.878 121.423 120.500 0.076 0.000 2.091 145 R HA -0.214 4.143 4.340 0.027 0.000 0.238 145 R C 2.342 178.707 176.300 0.108 0.000 1.136 145 R CA 1.349 57.542 56.100 0.154 0.000 0.959 145 R CB -0.474 29.944 30.300 0.197 0.000 0.856 145 R HN 0.338 nan 8.270 nan 0.000 0.437 146 K N 0.787 121.212 120.400 0.042 0.000 2.074 146 K HA -0.180 4.157 4.320 0.027 0.000 0.209 146 K C 2.084 178.754 176.600 0.117 0.000 1.048 146 K CA 1.603 57.895 56.287 0.007 0.000 0.926 146 K CB -0.111 32.276 32.500 -0.188 0.000 0.713 146 K HN 0.190 nan 8.250 nan 0.000 0.444 147 A N 0.549 123.443 122.820 0.124 0.000 1.877 147 A HA -0.132 4.205 4.320 0.027 0.000 0.216 147 A C 1.929 179.368 177.584 -0.242 0.000 1.186 147 A CA 1.287 53.247 52.037 -0.129 0.000 0.620 147 A CB -0.784 18.017 19.000 -0.331 0.000 0.822 147 A HN 0.320 nan 8.150 nan 0.000 0.443 148 F N 0.189 120.007 119.950 -0.220 0.000 2.126 148 F HA -0.176 4.363 4.527 0.020 0.000 0.299 148 F C 2.579 178.351 175.800 -0.047 0.000 1.096 148 F CA 1.834 59.633 58.000 -0.334 0.000 1.255 148 F CB -0.324 38.281 39.000 -0.659 0.000 0.997 148 F HN 0.135 nan 8.300 nan 0.000 0.479 149 R N -0.266 120.345 120.500 0.185 0.000 2.120 149 R HA -0.119 4.237 4.340 0.027 0.000 0.234 149 R C 2.159 178.530 176.300 0.118 0.000 1.123 149 R CA 1.293 57.498 56.100 0.175 0.000 0.975 149 R CB -0.878 29.495 30.300 0.122 0.000 0.866 149 R HN 0.194 nan 8.270 nan 0.000 0.446 150 V N -0.073 119.849 119.914 0.013 0.000 2.255 150 V HA -0.267 3.870 4.120 0.027 0.000 0.247 150 V C 1.809 177.843 176.094 -0.100 0.000 1.051 150 V CA 1.969 64.207 62.300 -0.103 0.000 1.018 150 V CB -0.493 31.143 31.823 -0.313 0.000 0.641 150 V HN 0.447 nan 8.190 nan 0.000 0.445 151 W N -0.186 121.174 121.300 0.099 0.000 2.436 151 W HA -0.042 4.635 4.660 0.030 0.000 0.284 151 W C 2.476 179.123 176.519 0.213 0.000 1.225 151 W CA 0.864 58.291 57.345 0.135 0.000 1.271 151 W CB -0.129 29.397 29.460 0.110 0.000 1.114 151 W HN 0.217 nan 8.180 nan 0.000 0.559 152 E N 0.342 120.835 120.200 0.489 0.000 2.058 152 E HA -0.228 4.138 4.350 0.027 0.000 0.194 152 E C 2.246 178.968 176.600 0.203 0.000 0.997 152 E CA 1.814 58.417 56.400 0.339 0.000 0.801 152 E CB -0.329 29.574 29.700 0.337 0.000 0.746 152 E HN -0.016 nan 8.360 nan 0.000 0.450 153 S N -0.393 115.407 115.700 0.167 0.000 2.393 153 S HA -0.311 4.175 4.470 0.027 0.000 0.234 153 S C 1.758 176.426 174.600 0.113 0.000 1.064 153 S CA 1.562 59.830 58.200 0.112 0.000 1.088 153 S CB -0.251 62.999 63.200 0.083 0.000 0.939 153 S HN 0.481 nan 8.310 nan 0.000 0.448 154 A N -0.150 122.762 122.820 0.154 0.000 2.238 154 A HA 0.344 4.680 4.320 0.027 0.000 0.210 154 A C 1.047 178.728 177.584 0.161 0.000 1.179 154 A CA 0.868 52.999 52.037 0.157 0.000 0.827 154 A CB 0.017 19.144 19.000 0.212 0.000 0.856 154 A HN 0.598 nan 8.150 nan 0.000 0.488 155 T N -5.237 109.409 114.554 0.154 0.000 2.681 155 T HA 0.525 4.891 4.350 0.027 0.000 0.296 155 T C -2.870 171.873 174.700 0.073 0.000 1.157 155 T CA -0.884 61.294 62.100 0.129 0.000 1.025 155 T CB 1.340 70.284 68.868 0.127 0.000 1.441 155 T HN -0.123 nan 8.240 nan 0.000 0.504 156 P HA 0.338 nan 4.420 nan 0.000 0.257 156 P C 0.020 177.275 177.300 -0.075 0.000 1.325 156 P CA -0.237 62.866 63.100 0.005 0.000 0.850 156 P CB -0.123 31.593 31.700 0.026 0.000 1.324 157 L N 0.488 121.619 121.223 -0.153 0.000 2.439 157 L HA 0.472 4.829 4.340 0.027 0.000 0.269 157 L C 1.088 177.706 176.870 -0.420 0.000 1.179 157 L CA -0.172 54.433 54.840 -0.393 0.000 0.828 157 L CB 0.140 41.862 42.059 -0.562 0.000 1.106 157 L HN -0.073 nan 8.230 nan 0.000 0.467 158 R N 2.860 123.025 120.500 -0.559 0.000 2.538 158 R HA 0.656 5.012 4.340 0.027 0.000 0.292 158 R C -1.578 174.440 176.300 -0.470 0.000 1.008 158 R CA -0.603 55.269 56.100 -0.381 0.000 0.896 158 R CB 1.005 31.213 30.300 -0.154 0.000 1.187 158 R HN 0.398 nan 8.270 nan 0.000 0.440 159 F N 1.301 121.242 119.950 -0.015 0.000 2.443 159 F HA 0.656 5.197 4.527 0.025 0.000 0.335 159 F C 0.887 176.674 175.800 -0.022 0.000 1.104 159 F CA -0.915 57.056 58.000 -0.047 0.000 1.013 159 F CB 2.462 41.371 39.000 -0.152 0.000 1.136 159 F HN 0.599 nan 8.300 nan 0.000 0.470 160 R N 2.708 123.245 120.500 0.061 0.000 2.393 160 R HA 0.289 4.645 4.340 0.027 0.000 0.315 160 R C -0.734 175.305 176.300 -0.435 0.000 0.952 160 R CA -0.580 55.456 56.100 -0.106 0.000 0.842 160 R CB 1.176 31.420 30.300 -0.093 0.000 1.163 160 R HN 0.821 nan 8.270 nan 0.000 0.450 161 E N 3.681 123.480 120.200 -0.669 0.000 2.316 161 E HA 0.163 4.529 4.350 0.027 0.000 0.275 161 E C -1.067 175.212 176.600 -0.536 0.000 1.029 161 E CA -0.526 55.187 56.400 -1.146 0.000 0.871 161 E CB 1.136 30.266 29.700 -0.950 0.000 1.022 161 E HN 0.315 nan 8.360 nan 0.000 0.418 162 V N 6.791 126.436 119.914 -0.449 0.000 2.472 162 V HA 0.331 4.468 4.120 0.027 0.000 0.290 162 V C -2.138 173.861 176.094 -0.158 0.000 1.037 162 V CA -1.978 60.197 62.300 -0.208 0.000 0.908 162 V CB 1.386 33.157 31.823 -0.087 0.000 0.985 162 V HN 0.765 nan 8.190 nan 0.000 0.454 163 P HA 0.079 nan 4.420 nan 0.000 0.271 163 P C 0.059 177.328 177.300 -0.051 0.000 1.226 163 P CA -0.017 62.952 63.100 -0.219 0.000 0.765 163 P CB 0.440 31.782 31.700 -0.597 0.000 0.835 164 Y N 4.593 124.878 120.300 -0.026 0.000 2.224 164 Y HA -0.230 4.330 4.550 0.017 0.000 0.289 164 Y C 2.305 178.241 175.900 0.059 0.000 1.146 164 Y CA 1.890 60.021 58.100 0.052 0.000 1.182 164 Y CB -1.053 37.474 38.460 0.111 0.000 0.983 164 Y HN 0.456 nan 8.280 nan 0.000 0.524 165 A N -0.230 122.578 122.820 -0.021 0.000 1.927 165 A HA -0.261 4.075 4.320 0.027 0.000 0.220 165 A C 2.006 179.649 177.584 0.097 0.000 1.185 165 A CA 2.111 54.123 52.037 -0.040 0.000 0.639 165 A CB -1.404 17.613 19.000 0.029 0.000 0.820 165 A HN 0.571 nan 8.150 nan 0.000 0.451 166 Y N -0.443 119.869 120.300 0.020 0.000 2.242 166 Y HA -0.090 4.475 4.550 0.025 0.000 0.291 166 Y C 2.230 178.151 175.900 0.036 0.000 1.137 166 Y CA 0.510 58.671 58.100 0.102 0.000 1.181 166 Y CB -0.989 37.585 38.460 0.190 0.000 0.989 166 Y HN 0.269 nan 8.280 nan 0.000 0.527 167 I N -0.409 120.251 120.570 0.149 0.000 2.233 167 I HA -0.226 3.960 4.170 0.027 0.000 0.243 167 I C 2.708 178.781 176.117 -0.073 0.000 1.093 167 I CA 1.088 62.427 61.300 0.064 0.000 1.380 167 I CB -0.427 37.657 38.000 0.140 0.000 1.067 167 I HN -0.005 nan 8.210 nan 0.000 0.413 168 R N 1.383 121.671 120.500 -0.354 0.000 2.117 168 R HA -0.230 4.126 4.340 0.027 0.000 0.243 168 R C 1.992 178.212 176.300 -0.134 0.000 1.143 168 R CA 2.147 58.012 56.100 -0.392 0.000 0.968 168 R CB -0.197 29.696 30.300 -0.679 0.000 0.863 168 R HN 0.475 nan 8.270 nan 0.000 0.444 169 E N -0.460 119.705 120.200 -0.060 0.000 2.489 169 E HA 0.132 4.498 4.350 0.027 0.000 0.193 169 E C 1.047 177.668 176.600 0.035 0.000 1.057 169 E CA 0.644 57.045 56.400 0.000 0.000 0.866 169 E CB -0.292 29.422 29.700 0.022 0.000 0.916 169 E HN 0.614 nan 8.360 nan 0.000 0.500 170 G N 0.032 108.858 108.800 0.043 0.000 2.160 170 G HA2 -0.366 3.610 3.960 0.027 0.000 0.251 170 G HA3 -0.366 3.610 3.960 0.027 0.000 0.251 170 G C 0.840 175.781 174.900 0.068 0.000 1.008 170 G CA 1.218 46.346 45.100 0.047 0.000 0.724 170 G HN 0.840 nan 8.290 nan 0.000 0.514 171 H N 0.097 119.160 119.070 -0.012 0.000 2.465 171 H HA 0.408 4.980 4.556 0.027 0.000 0.289 171 H C 0.886 176.192 175.328 -0.037 0.000 1.022 171 H CA 1.653 57.666 56.048 -0.059 0.000 1.340 171 H CB 0.459 30.137 29.762 -0.141 0.000 1.437 171 H HN 0.560 nan 8.280 nan 0.000 0.539 172 E N 0.250 120.389 120.200 -0.103 0.000 2.317 172 E HA 0.241 4.608 4.350 0.027 0.000 0.270 172 E C -0.905 175.702 176.600 0.010 0.000 0.885 172 E CA -1.175 55.170 56.400 -0.092 0.000 0.760 172 E CB 1.479 31.188 29.700 0.014 0.000 1.227 172 E HN 0.401 nan 8.360 nan 0.000 0.434 173 K N 2.148 122.553 120.400 0.007 0.000 2.180 173 K HA 0.183 4.519 4.320 0.027 0.000 0.251 173 K C -0.013 176.629 176.600 0.070 0.000 1.014 173 K CA -0.746 55.563 56.287 0.037 0.000 0.913 173 K CB 0.493 33.011 32.500 0.030 0.000 1.008 173 K HN 0.267 nan 8.250 nan 0.000 0.490 174 Q N 0.578 120.433 119.800 0.090 0.000 2.348 174 Q HA -0.028 4.329 4.340 0.027 0.000 0.331 174 Q C -0.690 175.374 176.000 0.107 0.000 1.099 174 Q CA 0.802 56.678 55.803 0.122 0.000 1.021 174 Q CB 0.325 29.140 28.738 0.128 0.000 1.166 174 Q HN 0.664 nan 8.270 nan 0.000 0.393 175 A N 3.956 126.846 122.820 0.117 0.000 2.425 175 A HA 0.052 4.388 4.320 0.027 0.000 0.242 175 A C 0.525 178.164 177.584 0.093 0.000 1.077 175 A CA -0.111 51.974 52.037 0.079 0.000 0.781 175 A CB 0.272 19.314 19.000 0.070 0.000 1.020 175 A HN 0.946 nan 8.150 nan 0.000 0.494 176 D N 0.561 120.978 120.400 0.028 0.000 2.106 176 D HA -0.125 4.531 4.640 0.027 0.000 0.191 176 D C 0.450 176.812 176.300 0.102 0.000 0.997 176 D CA 1.686 55.688 54.000 0.003 0.000 0.834 176 D CB -0.143 40.412 40.800 -0.409 0.000 0.956 176 D HN 0.549 nan 8.370 nan 0.000 0.448 177 I N 1.945 122.572 120.570 0.095 0.000 2.347 177 I HA 0.089 4.275 4.170 0.027 0.000 0.283 177 I C -0.067 176.193 176.117 0.238 0.000 1.058 177 I CA -0.405 61.014 61.300 0.198 0.000 1.202 177 I CB 0.746 38.890 38.000 0.241 0.000 1.386 177 I HN -0.232 nan 8.210 nan 0.000 0.475 178 M N 6.828 126.554 119.600 0.211 0.000 2.216 178 M HA 0.493 4.989 4.480 0.027 0.000 0.356 178 M C -0.377 176.038 176.300 0.191 0.000 1.205 178 M CA -0.267 55.179 55.300 0.243 0.000 1.122 178 M CB 1.446 34.223 32.600 0.295 0.000 1.571 178 M HN 0.368 nan 8.290 nan 0.000 0.464 179 I N 4.636 125.337 120.570 0.219 0.000 2.499 179 I HA 0.570 4.756 4.170 0.027 0.000 0.288 179 I C -1.007 175.243 176.117 0.222 0.000 1.048 179 I CA -0.439 60.943 61.300 0.136 0.000 1.062 179 I CB 1.436 39.553 38.000 0.195 0.000 1.238 179 I HN 0.675 nan 8.210 nan 0.000 0.426 180 F N 3.695 123.740 119.950 0.158 0.000 2.779 180 F HA 0.648 5.150 4.527 -0.043 0.000 0.316 180 F C -1.916 173.880 175.800 -0.007 0.000 1.164 180 F CA -1.407 56.648 58.000 0.092 0.000 0.924 180 F CB 0.811 39.820 39.000 0.016 0.000 1.348 180 F HN 0.005 nan 8.300 nan 0.000 0.467 181 F N 1.516 121.657 119.950 0.319 0.000 2.420 181 F HA 0.847 5.393 4.527 0.032 0.000 0.342 181 F C 0.312 176.226 175.800 0.190 0.000 1.113 181 F CA -0.473 57.609 58.000 0.136 0.000 1.059 181 F CB 1.629 40.585 39.000 -0.073 0.000 1.128 181 F HN 0.921 nan 8.300 nan 0.000 0.475 182 A N 2.525 125.492 122.820 0.244 0.000 2.606 182 A HA 0.697 5.033 4.320 0.027 0.000 0.293 182 A C -1.292 176.401 177.584 0.180 0.000 1.082 182 A CA -0.842 51.326 52.037 0.217 0.000 0.685 182 A CB 1.435 20.594 19.000 0.265 0.000 1.284 182 A HN 0.681 nan 8.150 nan 0.000 0.408 183 E N 0.184 120.512 120.200 0.214 0.000 2.202 183 E HA 0.519 4.886 4.350 0.027 0.000 0.272 183 E C 0.994 177.797 176.600 0.339 0.000 0.951 183 E CA 0.165 56.701 56.400 0.226 0.000 0.813 183 E CB 1.741 31.524 29.700 0.138 0.000 1.151 183 E HN 1.490 nan 8.360 nan 0.000 0.398 184 G N 2.860 111.877 108.800 0.362 0.000 2.684 184 G HA2 -0.371 3.606 3.960 0.027 0.000 0.332 184 G HA3 -0.371 3.606 3.960 0.027 0.000 0.332 184 G C -0.084 175.096 174.900 0.467 0.000 1.306 184 G CA 0.564 45.886 45.100 0.370 0.000 1.002 184 G HN 0.546 nan 8.290 nan 0.000 0.545 185 F N 4.059 124.146 119.950 0.228 0.000 2.495 185 F HA 0.513 5.078 4.527 0.063 0.000 0.365 185 F C 1.450 177.388 175.800 0.229 0.000 1.090 185 F CA 0.590 58.687 58.000 0.161 0.000 1.235 185 F CB 0.491 39.541 39.000 0.083 0.000 1.119 185 F HN 0.670 nan 8.300 nan 0.000 0.562 186 H N 3.815 122.499 119.070 -0.644 0.000 3.038 186 H HA 0.305 4.874 4.556 0.022 0.000 0.238 186 H C 0.869 175.823 175.328 -0.623 0.000 1.246 186 H CA -0.123 55.627 56.048 -0.496 0.000 0.966 186 H CB -0.028 29.725 29.762 -0.016 0.000 2.394 186 H HN 0.940 nan 8.280 nan 0.000 0.633 187 G N 1.584 109.536 108.800 -1.413 0.000 2.157 187 G HA2 -0.299 3.677 3.960 0.027 0.000 0.239 187 G HA3 -0.299 3.677 3.960 0.027 0.000 0.239 187 G C -0.159 174.550 174.900 -0.319 0.000 0.982 187 G CA 0.542 45.244 45.100 -0.663 0.000 0.650 187 G HN 0.756 nan 8.290 nan 0.000 0.527 188 D N -0.859 119.297 120.400 -0.407 0.000 2.726 188 D HA 0.627 5.283 4.640 0.027 0.000 0.241 188 D C 1.722 177.987 176.300 -0.059 0.000 1.150 188 D CA 0.625 54.538 54.000 -0.146 0.000 1.089 188 D CB -0.189 40.625 40.800 0.022 0.000 1.260 188 D HN 0.465 nan 8.370 nan 0.000 0.637 189 S N -1.999 113.722 115.700 0.034 0.000 2.496 189 S HA 0.131 4.617 4.470 0.027 0.000 0.224 189 S C 0.757 175.376 174.600 0.031 0.000 0.996 189 S CA 0.741 58.970 58.200 0.049 0.000 0.927 189 S CB -0.648 62.591 63.200 0.065 0.000 0.774 189 S HN 0.809 nan 8.310 nan 0.000 0.524 190 T N 2.381 116.933 114.554 -0.004 0.000 2.991 190 T HA 0.591 4.958 4.350 0.027 0.000 0.303 190 T C -3.455 171.301 174.700 0.095 0.000 1.015 190 T CA -1.922 60.203 62.100 0.042 0.000 1.007 190 T CB 2.008 70.865 68.868 -0.018 0.000 1.034 190 T HN -0.032 nan 8.240 nan 0.000 0.446 191 P HA 0.420 nan 4.420 nan 0.000 0.276 191 P C -0.399 177.101 177.300 0.334 0.000 1.244 191 P CA -0.586 62.648 63.100 0.223 0.000 0.801 191 P CB 0.408 32.298 31.700 0.318 0.000 1.006 192 F N 1.340 121.562 119.950 0.453 0.000 2.485 192 F HA 0.083 4.634 4.527 0.038 0.000 0.327 192 F C 1.639 177.432 175.800 -0.011 0.000 1.203 192 F CA 0.686 58.794 58.000 0.181 0.000 1.295 192 F CB 0.022 39.069 39.000 0.077 0.000 1.191 192 F HN 0.348 nan 8.300 nan 0.000 0.588 193 D N -0.838 119.510 120.400 -0.086 0.000 2.571 193 D HA 0.373 5.030 4.640 0.027 0.000 0.239 193 D C 0.616 176.848 176.300 -0.114 0.000 1.267 193 D CA 0.306 54.225 54.000 -0.135 0.000 0.823 193 D CB 0.013 40.603 40.800 -0.350 0.000 1.056 193 D HN 0.778 nan 8.370 nan 0.000 0.494 194 G N 0.799 109.555 108.800 -0.073 0.000 2.698 194 G HA2 -0.223 3.753 3.960 0.027 0.000 0.225 194 G HA3 -0.223 3.753 3.960 0.027 0.000 0.225 194 G C -0.558 174.266 174.900 -0.127 0.000 1.345 194 G CA -0.443 44.618 45.100 -0.066 0.000 0.871 194 G HN 0.480 nan 8.290 nan 0.000 0.540 195 E N 0.390 120.526 120.200 -0.108 0.000 2.413 195 E HA 0.451 4.817 4.350 0.027 0.000 0.263 195 E C 1.167 177.680 176.600 -0.146 0.000 1.015 195 E CA 1.344 57.658 56.400 -0.143 0.000 0.916 195 E CB 0.088 29.719 29.700 -0.115 0.000 0.947 195 E HN 2.436 nan 8.360 nan 0.000 0.440 196 G N 2.325 111.019 108.800 -0.175 0.000 2.681 196 G HA2 0.063 4.039 3.960 0.027 0.000 0.220 196 G HA3 0.063 4.039 3.960 0.027 0.000 0.220 196 G C 0.648 175.462 174.900 -0.143 0.000 1.353 196 G CA -0.317 44.704 45.100 -0.132 0.000 0.872 196 G HN 1.621 nan 8.290 nan 0.000 0.557 197 G N -1.020 107.738 108.800 -0.070 0.000 2.561 197 G HA2 0.277 4.253 3.960 0.027 0.000 0.289 197 G HA3 0.277 4.253 3.960 0.027 0.000 0.289 197 G C 0.432 175.340 174.900 0.013 0.000 1.169 197 G CA 1.553 46.624 45.100 -0.049 0.000 0.980 197 G HN 2.372 nan 8.290 nan 0.000 0.550 198 F N 0.482 120.457 119.950 0.042 0.000 2.399 198 F HA 0.796 5.337 4.527 0.023 0.000 0.334 198 F C 1.250 177.081 175.800 0.051 0.000 1.097 198 F CA -1.266 56.757 58.000 0.039 0.000 1.076 198 F CB 0.894 39.940 39.000 0.076 0.000 1.162 198 F HN 0.304 nan 8.300 nan 0.000 0.495 199 L N 1.949 123.274 121.223 0.170 0.000 2.590 199 L HA 0.579 4.935 4.340 0.027 0.000 0.227 199 L C 0.604 177.579 176.870 0.175 0.000 1.099 199 L CA 0.290 55.157 54.840 0.045 0.000 0.872 199 L CB -0.140 41.908 42.059 -0.017 0.000 1.088 199 L HN 0.908 nan 8.230 nan 0.000 0.479 200 A N -0.542 122.458 122.820 0.301 0.000 2.544 200 A HA 0.638 4.974 4.320 0.027 0.000 0.291 200 A C -1.340 176.397 177.584 0.255 0.000 1.055 200 A CA -0.590 51.558 52.037 0.185 0.000 0.651 200 A CB 1.061 20.021 19.000 -0.068 0.000 1.296 200 A HN 0.335 nan 8.150 nan 0.000 0.431 201 H N -1.644 117.512 119.070 0.143 0.000 2.918 201 H HA 0.901 5.471 4.556 0.024 0.000 0.303 201 H C -0.582 174.599 175.328 -0.246 0.000 1.380 201 H CA -0.840 55.163 56.048 -0.075 0.000 1.134 201 H CB 1.412 31.035 29.762 -0.231 0.000 1.842 201 H HN 1.940 nan 8.280 nan 0.000 0.533 202 A N 0.410 123.139 122.820 -0.152 0.000 2.608 202 A HA 0.528 4.864 4.320 0.027 0.000 0.292 202 A C -2.300 175.039 177.584 -0.409 0.000 1.066 202 A CA -0.808 51.072 52.037 -0.260 0.000 0.676 202 A CB 1.240 20.183 19.000 -0.095 0.000 1.277 202 A HN 0.529 nan 8.150 nan 0.000 0.413 203 Y N 0.124 120.332 120.300 -0.154 0.000 2.361 203 Y HA 0.594 5.221 4.550 0.129 0.000 0.332 203 Y C 0.312 176.253 175.900 0.068 0.000 1.101 203 Y CA -0.254 57.800 58.100 -0.076 0.000 1.137 203 Y CB 0.912 39.304 38.460 -0.113 0.000 1.207 203 Y HN 0.593 nan 8.280 nan 0.000 0.463 204 F N 3.105 123.018 119.950 -0.061 0.000 2.586 204 F HA 0.122 4.660 4.527 0.018 0.000 0.335 204 F C -1.755 173.944 175.800 -0.168 0.000 1.210 204 F CA -2.158 55.774 58.000 -0.114 0.000 1.359 204 F CB -0.315 38.591 39.000 -0.157 0.000 1.142 204 F HN 0.297 nan 8.300 nan 0.000 0.606 205 P HA 0.342 nan 4.420 nan 0.000 0.266 205 P C -0.263 176.695 177.300 -0.571 0.000 1.195 205 P CA 0.366 62.974 63.100 -0.820 0.000 0.768 205 P CB 0.500 31.439 31.700 -1.269 0.000 0.838 206 G N 2.255 110.703 108.800 -0.586 0.000 2.320 206 G HA2 0.325 4.301 3.960 0.027 0.000 0.297 206 G HA3 0.325 4.301 3.960 0.027 0.000 0.297 206 G C -3.328 171.510 174.900 -0.103 0.000 1.344 206 G CA -0.819 44.123 45.100 -0.263 0.000 0.851 206 G HN 0.286 nan 8.290 nan 0.000 0.567 207 P HA 0.171 nan 4.420 nan 0.000 0.275 207 P C 1.071 178.389 177.300 0.030 0.000 1.266 207 P CA 0.435 63.560 63.100 0.041 0.000 0.793 207 P CB 0.602 32.316 31.700 0.023 0.000 1.074 208 N N 0.318 119.053 118.700 0.059 0.000 1.691 208 N HA -0.359 4.398 4.740 0.027 0.000 0.146 208 N C 1.191 176.714 175.510 0.021 0.000 0.436 208 N CA 1.858 54.934 53.050 0.043 0.000 1.237 208 N CB -1.588 36.906 38.487 0.012 0.000 1.356 208 N HN 0.433 nan 8.380 nan 0.000 0.422 209 I N 2.765 123.284 120.570 -0.085 0.000 2.676 209 I HA 0.022 4.208 4.170 0.027 0.000 0.259 209 I C 1.443 177.441 176.117 -0.198 0.000 1.194 209 I CA 0.979 62.148 61.300 -0.219 0.000 1.473 209 I CB -0.879 36.820 38.000 -0.503 0.000 1.096 209 I HN 0.539 nan 8.210 nan 0.000 0.443 210 G N 0.311 109.058 108.800 -0.089 0.000 2.265 210 G HA2 0.268 4.244 3.960 0.027 0.000 0.240 210 G HA3 0.268 4.244 3.960 0.027 0.000 0.240 210 G C 1.013 176.025 174.900 0.187 0.000 1.270 210 G CA 0.279 45.391 45.100 0.019 0.000 0.901 210 G HN 0.678 nan 8.290 nan 0.000 0.507 211 G N 2.178 111.121 108.800 0.238 0.000 2.284 211 G HA2 -0.266 3.711 3.960 0.027 0.000 0.247 211 G HA3 -0.266 3.711 3.960 0.027 0.000 0.247 211 G C 0.283 175.315 174.900 0.219 0.000 1.012 211 G CA 0.437 45.779 45.100 0.404 0.000 0.618 211 G HN 0.813 nan 8.290 nan 0.000 0.521 212 D N 0.892 121.374 120.400 0.138 0.000 2.341 212 D HA 0.547 5.204 4.640 0.027 0.000 0.245 212 D C 0.591 176.736 176.300 -0.259 0.000 1.106 212 D CA 1.224 55.217 54.000 -0.011 0.000 0.905 212 D CB 1.507 42.308 40.800 0.001 0.000 1.202 212 D HN 0.371 nan 8.370 nan 0.000 0.426 213 T N 0.528 114.834 114.554 -0.414 0.000 2.881 213 T HA 0.499 4.866 4.350 0.027 0.000 0.291 213 T C -1.182 173.133 174.700 -0.642 0.000 0.990 213 T CA -0.667 61.129 62.100 -0.506 0.000 0.976 213 T CB 0.290 68.946 68.868 -0.353 0.000 0.970 213 T HN 0.385 nan 8.240 nan 0.000 0.438 214 H N 2.348 121.132 119.070 -0.477 0.000 2.747 214 H HA 0.682 5.221 4.556 -0.028 0.000 0.371 214 H C -1.183 173.744 175.328 -0.668 0.000 1.161 214 H CA -1.012 54.711 56.048 -0.542 0.000 1.167 214 H CB 1.740 31.349 29.762 -0.256 0.000 1.732 214 H HN 0.479 nan 8.280 nan 0.000 0.544 215 F N 0.405 120.085 119.950 -0.449 0.000 2.551 215 F HA 0.148 4.695 4.527 0.034 0.000 0.316 215 F C -0.102 175.114 175.800 -0.973 0.000 1.089 215 F CA -0.946 56.578 58.000 -0.792 0.000 0.915 215 F CB 1.677 39.684 39.000 -1.655 0.000 1.186 215 F HN 0.488 nan 8.300 nan 0.000 0.456 216 D N 1.162 121.039 120.400 -0.871 0.000 2.317 216 D HA 0.140 4.796 4.640 0.027 0.000 0.252 216 D C 0.741 177.046 176.300 0.008 0.000 1.174 216 D CA 0.263 53.607 54.000 -1.094 0.000 0.866 216 D CB 1.570 41.812 40.800 -0.931 0.000 1.127 216 D HN 0.456 nan 8.370 nan 0.000 0.467 217 S N 2.657 118.407 115.700 0.084 0.000 2.442 217 S HA -0.138 4.349 4.470 0.027 0.000 0.236 217 S C 1.826 176.557 174.600 0.220 0.000 1.007 217 S CA 0.964 59.354 58.200 0.316 0.000 0.965 217 S CB 0.021 63.320 63.200 0.165 0.000 0.773 217 S HN 0.674 nan 8.310 nan 0.000 0.504 218 A N 1.177 124.024 122.820 0.044 0.000 2.172 218 A HA -0.010 4.326 4.320 0.027 0.000 0.216 218 A C 0.904 178.397 177.584 -0.151 0.000 1.154 218 A CA 0.599 52.612 52.037 -0.040 0.000 0.701 218 A CB -0.078 18.887 19.000 -0.059 0.000 0.789 218 A HN 0.320 nan 8.150 nan 0.000 0.465 219 E N 0.526 120.555 120.200 -0.285 0.000 2.392 219 E HA 0.193 4.559 4.350 0.027 0.000 0.259 219 E C -2.489 173.720 176.600 -0.652 0.000 1.108 219 E CA -2.480 53.525 56.400 -0.658 0.000 0.916 219 E CB -0.198 28.750 29.700 -1.252 0.000 0.989 219 E HN 0.141 nan 8.360 nan 0.000 0.432 220 P HA 0.089 nan 4.420 nan 0.000 0.244 220 P C -0.746 176.353 177.300 -0.334 0.000 1.769 220 P CA -0.248 62.654 63.100 -0.330 0.000 1.102 220 P CB -0.589 30.977 31.700 -0.224 0.000 1.937 221 W N 1.587 122.857 121.300 -0.050 0.000 2.181 221 W HA 0.315 4.993 4.660 0.029 0.000 0.335 221 W C 1.232 177.731 176.519 -0.033 0.000 1.310 221 W CA 0.588 57.906 57.345 -0.045 0.000 1.226 221 W CB 0.853 30.295 29.460 -0.031 0.000 1.155 221 W HN 0.135 nan 8.180 nan 0.000 0.565 222 T N 1.035 115.726 114.554 0.229 0.000 2.754 222 T HA 0.670 5.036 4.350 0.027 0.000 0.296 222 T C -1.279 173.516 174.700 0.158 0.000 1.205 222 T CA -0.616 61.574 62.100 0.151 0.000 1.009 222 T CB 1.008 69.945 68.868 0.114 0.000 1.368 222 T HN 0.545 nan 8.240 nan 0.000 0.509 223 V N -0.017 119.969 119.914 0.119 0.000 3.120 223 V HA 0.792 4.928 4.120 0.027 0.000 0.303 223 V C -0.713 175.437 176.094 0.094 0.000 1.238 223 V CA -1.190 61.169 62.300 0.098 0.000 1.008 223 V CB 1.570 33.419 31.823 0.044 0.000 1.064 223 V HN 1.075 nan 8.190 nan 0.000 0.434 224 R N 2.525 123.076 120.500 0.085 0.000 3.261 224 R HA -0.144 4.213 4.340 0.027 0.000 0.257 224 R C 0.531 176.909 176.300 0.130 0.000 1.014 224 R CA 0.674 56.823 56.100 0.082 0.000 0.681 224 R CB -1.928 28.405 30.300 0.054 0.000 1.155 224 R HN 1.052 nan 8.270 nan 0.000 0.424 225 N N -0.608 118.214 118.700 0.203 0.000 2.650 225 N HA -0.272 4.485 4.740 0.027 0.000 0.249 225 N C 1.079 176.684 175.510 0.157 0.000 1.155 225 N CA 1.780 54.980 53.050 0.251 0.000 0.747 225 N CB -0.532 38.111 38.487 0.261 0.000 1.132 225 N HN 0.824 nan 8.380 nan 0.000 0.564 226 E N 0.427 120.702 120.200 0.126 0.000 2.106 226 E HA -0.128 4.239 4.350 0.027 0.000 0.192 226 E C -0.052 176.593 176.600 0.075 0.000 0.984 226 E CA 1.103 57.556 56.400 0.087 0.000 0.806 226 E CB 0.213 29.957 29.700 0.073 0.000 0.750 226 E HN 0.269 nan 8.360 nan 0.000 0.458 227 D N -0.565 119.888 120.400 0.089 0.000 2.505 227 D HA 0.123 4.779 4.640 0.027 0.000 0.250 227 D C 0.586 176.943 176.300 0.095 0.000 1.164 227 D CA -0.330 53.710 54.000 0.067 0.000 0.870 227 D CB 1.322 42.149 40.800 0.045 0.000 1.160 227 D HN 0.137 nan 8.370 nan 0.000 0.549 228 L N 2.744 124.005 121.223 0.064 0.000 2.275 228 L HA -0.023 4.333 4.340 0.027 0.000 0.215 228 L C 1.161 178.074 176.870 0.072 0.000 1.119 228 L CA 0.599 55.473 54.840 0.056 0.000 0.790 228 L CB -0.033 42.000 42.059 -0.044 0.000 0.919 228 L HN 0.335 nan 8.230 nan 0.000 0.443 229 N N 0.015 118.741 118.700 0.044 0.000 2.268 229 N HA 0.094 4.850 4.740 0.027 0.000 0.204 229 N C 0.668 176.178 175.510 -0.000 0.000 1.124 229 N CA 0.234 53.303 53.050 0.031 0.000 0.838 229 N CB 0.627 39.114 38.487 -0.001 0.000 0.994 229 N HN 0.179 nan 8.380 nan 0.000 0.489 230 G N 0.098 108.907 108.800 0.014 0.000 2.557 230 G HA2 0.323 4.300 3.960 0.027 0.000 0.302 230 G HA3 0.323 4.300 3.960 0.027 0.000 0.302 230 G C -0.259 174.558 174.900 -0.138 0.000 1.311 230 G CA -0.478 44.577 45.100 -0.074 0.000 1.030 230 G HN 0.032 nan 8.290 nan 0.000 0.509 231 N N 0.773 119.295 118.700 -0.296 0.000 2.372 231 N HA 0.175 4.931 4.740 0.027 0.000 0.285 231 N C -1.361 174.156 175.510 0.013 0.000 1.008 231 N CA -0.444 52.312 53.050 -0.490 0.000 0.880 231 N CB 2.481 40.420 38.487 -0.913 0.000 1.239 231 N HN 0.566 nan 8.380 nan 0.000 0.484 232 D N 2.759 123.300 120.400 0.234 0.000 2.348 232 D HA 0.127 4.783 4.640 0.027 0.000 0.253 232 D C 1.317 177.812 176.300 0.325 0.000 1.161 232 D CA -0.282 53.897 54.000 0.298 0.000 0.876 232 D CB 1.170 42.147 40.800 0.294 0.000 1.160 232 D HN 0.453 nan 8.370 nan 0.000 0.459 233 I N 3.862 124.584 120.570 0.253 0.000 2.286 233 I HA -0.247 3.939 4.170 0.027 0.000 0.248 233 I C 2.070 178.177 176.117 -0.016 0.000 1.115 233 I CA 0.666 61.980 61.300 0.023 0.000 1.392 233 I CB -0.270 37.619 38.000 -0.184 0.000 1.065 233 I HN 0.476 nan 8.210 nan 0.000 0.418 234 F N 1.841 121.734 119.950 -0.095 0.000 2.075 234 F HA -0.198 4.346 4.527 0.028 0.000 0.297 234 F C 2.198 177.893 175.800 -0.174 0.000 1.113 234 F CA 1.671 59.566 58.000 -0.175 0.000 1.218 234 F CB -0.411 38.457 39.000 -0.220 0.000 0.984 234 F HN -0.139 nan 8.300 nan 0.000 0.472 235 L N -0.263 120.769 121.223 -0.319 0.000 2.042 235 L HA -0.241 4.115 4.340 0.027 0.000 0.210 235 L C 2.385 179.164 176.870 -0.152 0.000 1.076 235 L CA 1.290 55.900 54.840 -0.384 0.000 0.749 235 L CB -0.932 41.089 42.059 -0.064 0.000 0.893 235 L HN 0.094 nan 8.230 nan 0.000 0.432 236 V N -0.154 119.818 119.914 0.098 0.000 2.358 236 V HA -0.233 3.904 4.120 0.027 0.000 0.246 236 V C 2.750 178.945 176.094 0.168 0.000 1.047 236 V CA 1.603 64.041 62.300 0.230 0.000 1.035 236 V CB -0.856 31.241 31.823 0.457 0.000 0.658 236 V HN 0.462 nan 8.190 nan 0.000 0.452 237 A N 0.114 122.990 122.820 0.092 0.000 1.883 237 A HA -0.193 4.143 4.320 0.027 0.000 0.217 237 A C 2.417 179.904 177.584 -0.161 0.000 1.186 237 A CA 2.293 54.340 52.037 0.016 0.000 0.624 237 A CB -0.829 18.119 19.000 -0.086 0.000 0.822 237 A HN 0.325 nan 8.150 nan 0.000 0.444 238 V N -0.349 119.351 119.914 -0.357 0.000 2.287 238 V HA -0.340 3.796 4.120 0.027 0.000 0.248 238 V C 2.460 178.609 176.094 0.092 0.000 1.053 238 V CA 2.657 64.774 62.300 -0.305 0.000 1.027 238 V CB -1.082 30.295 31.823 -0.743 0.000 0.646 238 V HN 0.893 nan 8.190 nan 0.000 0.447 239 H N 0.276 119.305 119.070 -0.069 0.000 2.270 239 H HA -0.151 4.419 4.556 0.024 0.000 0.299 239 H C 2.351 177.595 175.328 -0.140 0.000 1.077 239 H CA 2.004 58.029 56.048 -0.039 0.000 1.294 239 H CB 0.110 29.864 29.762 -0.014 0.000 1.371 239 H HN 0.363 nan 8.280 nan 0.000 0.491 240 E N 0.526 120.817 120.200 0.151 0.000 2.150 240 E HA -0.114 4.253 4.350 0.027 0.000 0.193 240 E C 2.515 179.047 176.600 -0.114 0.000 0.985 240 E CA 0.706 57.148 56.400 0.069 0.000 0.814 240 E CB -0.058 29.609 29.700 -0.054 0.000 0.752 240 E HN 0.577 nan 8.360 nan 0.000 0.466 241 L N 0.414 121.528 121.223 -0.182 0.000 2.156 241 L HA -0.038 4.319 4.340 0.027 0.000 0.208 241 L C 2.497 179.106 176.870 -0.435 0.000 1.095 241 L CA 0.911 55.567 54.840 -0.306 0.000 0.770 241 L CB -0.720 41.039 42.059 -0.499 0.000 0.914 241 L HN 0.165 nan 8.230 nan 0.000 0.439 242 G N -0.563 107.976 108.800 -0.435 0.000 2.476 242 G HA2 -0.301 3.675 3.960 0.027 0.000 0.218 242 G HA3 -0.301 3.675 3.960 0.027 0.000 0.218 242 G C 1.360 175.892 174.900 -0.613 0.000 1.164 242 G CA 0.798 45.442 45.100 -0.760 0.000 0.768 242 G HN 0.361 nan 8.290 nan 0.000 0.560 243 H N 0.774 119.573 119.070 -0.451 0.000 2.353 243 H HA 0.035 4.608 4.556 0.028 0.000 0.300 243 H C 2.919 177.939 175.328 -0.513 0.000 1.090 243 H CA 1.155 56.901 56.048 -0.504 0.000 1.327 243 H CB -0.678 28.959 29.762 -0.210 0.000 1.383 243 H HN 0.396 nan 8.280 nan 0.000 0.508 244 A N 0.740 123.466 122.820 -0.157 0.000 2.125 244 A HA -0.048 4.289 4.320 0.027 0.000 0.219 244 A C 2.420 180.073 177.584 0.115 0.000 1.156 244 A CA 0.804 52.839 52.037 -0.004 0.000 0.671 244 A CB -0.576 18.450 19.000 0.042 0.000 0.794 244 A HN 0.307 nan 8.150 nan 0.000 0.459 245 L N -2.260 118.900 121.223 -0.106 0.000 2.554 245 L HA 0.273 4.630 4.340 0.027 0.000 0.225 245 L C 1.585 178.368 176.870 -0.144 0.000 1.104 245 L CA 0.622 55.485 54.840 0.039 0.000 0.866 245 L CB 0.208 42.164 42.059 -0.171 0.000 1.047 245 L HN 0.535 nan 8.230 nan 0.000 0.468 246 G N 0.075 108.512 108.800 -0.605 0.000 2.183 246 G HA2 -0.173 3.804 3.960 0.027 0.000 0.168 246 G HA3 -0.173 3.804 3.960 0.027 0.000 0.168 246 G C 0.019 174.427 174.900 -0.819 0.000 1.008 246 G CA -0.628 43.953 45.100 -0.866 0.000 0.677 246 G HN 0.091 nan 8.290 nan 0.000 0.498 247 L N 1.502 122.317 121.223 -0.681 0.000 2.350 247 L HA 0.514 4.870 4.340 0.027 0.000 0.275 247 L C 0.596 177.405 176.870 -0.101 0.000 1.099 247 L CA -0.896 53.737 54.840 -0.345 0.000 0.808 247 L CB 0.870 42.715 42.059 -0.356 0.000 1.149 247 L HN 0.065 nan 8.230 nan 0.000 0.442 248 E N 0.802 121.071 120.200 0.115 0.000 2.342 248 E HA 0.206 4.572 4.350 0.027 0.000 0.257 248 E C -0.484 176.152 176.600 0.059 0.000 1.150 248 E CA -0.499 56.016 56.400 0.191 0.000 0.926 248 E CB 0.531 30.311 29.700 0.134 0.000 1.074 248 E HN 0.425 nan 8.360 nan 0.000 0.449 249 H N -0.259 118.950 119.070 0.232 0.000 2.913 249 H HA 0.046 4.618 4.556 0.027 0.000 0.365 249 H C 0.416 175.801 175.328 0.096 0.000 1.155 249 H CA 0.502 56.646 56.048 0.162 0.000 1.417 249 H CB 0.635 30.513 29.762 0.193 0.000 1.386 249 H HN 0.182 nan 8.280 nan 0.000 0.614 250 S N 0.243 116.086 115.700 0.238 0.000 2.608 250 S HA 0.160 4.646 4.470 0.027 0.000 0.291 250 S C 0.920 175.606 174.600 0.144 0.000 1.146 250 S CA -0.741 57.549 58.200 0.150 0.000 1.043 250 S CB 1.338 64.606 63.200 0.113 0.000 1.037 250 S HN 0.619 nan 8.310 nan 0.000 0.520 251 S N 1.630 117.394 115.700 0.106 0.000 2.470 251 S HA 0.061 4.547 4.470 0.027 0.000 0.225 251 S C 0.271 174.917 174.600 0.075 0.000 1.006 251 S CA 0.096 58.349 58.200 0.088 0.000 0.934 251 S CB -0.200 63.041 63.200 0.068 0.000 0.778 251 S HN 0.827 nan 8.310 nan 0.000 0.517 252 D N 2.031 122.474 120.400 0.072 0.000 2.343 252 D HA 0.151 4.807 4.640 0.027 0.000 0.255 252 D C -2.050 174.291 176.300 0.069 0.000 1.187 252 D CA -2.097 51.938 54.000 0.059 0.000 0.875 252 D CB 1.470 42.300 40.800 0.049 0.000 1.136 252 D HN 0.041 nan 8.370 nan 0.000 0.469 253 P HA -0.004 nan 4.420 nan 0.000 0.241 253 P C 0.871 178.205 177.300 0.056 0.000 1.191 253 P CA 0.395 63.535 63.100 0.068 0.000 0.771 253 P CB 0.165 31.895 31.700 0.050 0.000 0.929 254 S N -1.599 114.126 115.700 0.041 0.000 2.548 254 S HA 0.338 4.824 4.470 0.027 0.000 0.215 254 S C 1.094 175.711 174.600 0.028 0.000 0.976 254 S CA -0.292 57.924 58.200 0.027 0.000 0.908 254 S CB -0.757 62.450 63.200 0.012 0.000 0.781 254 S HN 0.111 nan 8.310 nan 0.000 0.519 255 A N 1.415 124.265 122.820 0.049 0.000 2.425 255 A HA 0.564 4.900 4.320 0.027 0.000 0.242 255 A C 1.064 178.701 177.584 0.087 0.000 1.077 255 A CA -0.433 51.640 52.037 0.060 0.000 0.781 255 A CB -0.167 18.878 19.000 0.075 0.000 1.020 255 A HN 0.384 nan 8.150 nan 0.000 0.494 256 I N 1.261 121.888 120.570 0.094 0.000 2.394 256 I HA -0.140 4.047 4.170 0.027 0.000 0.251 256 I C 1.692 177.935 176.117 0.210 0.000 1.136 256 I CA 1.380 62.761 61.300 0.134 0.000 1.425 256 I CB -0.056 38.022 38.000 0.130 0.000 1.079 256 I HN 0.590 nan 8.210 nan 0.000 0.425 257 M N 0.885 120.553 119.600 0.114 0.000 2.686 257 M HA 0.165 4.661 4.480 0.027 0.000 0.246 257 M C 1.107 177.562 176.300 0.259 0.000 1.096 257 M CA 0.134 55.430 55.300 -0.007 0.000 1.076 257 M CB -2.038 30.518 32.600 -0.073 0.000 1.504 257 M HN 0.257 nan 8.290 nan 0.000 0.524 258 A N 1.531 124.501 122.820 0.250 0.000 2.483 258 A HA 0.237 4.573 4.320 0.027 0.000 0.238 258 A C -1.291 176.443 177.584 0.250 0.000 1.070 258 A CA -0.774 51.402 52.037 0.232 0.000 0.770 258 A CB -0.303 18.804 19.000 0.179 0.000 1.008 258 A HN 0.188 nan 8.150 nan 0.000 0.497 259 P HA 0.060 nan 4.420 nan 0.000 0.227 259 P C -0.261 176.822 177.300 -0.361 0.000 1.161 259 P CA 0.801 63.713 63.100 -0.314 0.000 0.788 259 P CB 0.121 31.464 31.700 -0.595 0.000 0.822 260 F N -1.151 118.794 119.950 -0.008 0.000 2.420 260 F HA 0.298 4.844 4.527 0.032 0.000 0.342 260 F C 0.723 176.551 175.800 0.047 0.000 1.113 260 F CA -1.161 56.857 58.000 0.029 0.000 1.059 260 F CB 0.282 39.299 39.000 0.029 0.000 1.128 260 F HN -0.163 nan 8.300 nan 0.000 0.475 261 Y N 4.462 124.844 120.300 0.136 0.000 2.610 261 Y HA 0.228 4.794 4.550 0.027 0.000 0.332 261 Y C -0.280 175.706 175.900 0.143 0.000 1.201 261 Y CA -0.284 57.873 58.100 0.095 0.000 1.465 261 Y CB 0.259 38.755 38.460 0.059 0.000 1.283 261 Y HN 0.615 nan 8.280 nan 0.000 0.563 262 Q N 5.093 124.414 119.800 -0.799 0.000 2.309 262 Q HA 0.183 4.539 4.340 0.027 0.000 0.273 262 Q C -1.637 174.008 176.000 -0.592 0.000 1.040 262 Q CA -1.055 54.484 55.803 -0.439 0.000 0.834 262 Q CB 1.244 29.907 28.738 -0.125 0.000 1.345 262 Q HN 0.797 nan 8.270 nan 0.000 0.414 263 W N 4.312 125.411 121.300 -0.334 0.000 2.257 263 W HA 0.256 4.932 4.660 0.028 0.000 0.337 263 W C -1.035 175.445 176.519 -0.066 0.000 1.321 263 W CA 0.651 57.925 57.345 -0.118 0.000 1.267 263 W CB 0.476 29.947 29.460 0.019 0.000 1.187 263 W HN 0.697 nan 8.180 nan 0.000 0.565 264 M N 4.135 123.153 119.600 -0.970 0.000 2.667 264 M HA 0.129 4.625 4.480 0.027 0.000 0.286 264 M C -0.914 174.385 176.300 -1.667 0.000 1.270 264 M CA -1.151 53.503 55.300 -1.078 0.000 0.826 264 M CB 1.712 34.101 32.600 -0.350 0.000 1.743 264 M HN 0.319 nan 8.290 nan 0.000 0.460 265 D N 0.401 120.157 120.400 -1.073 0.000 2.450 265 D HA 0.090 4.746 4.640 0.027 0.000 0.247 265 D C 0.250 176.490 176.300 -0.099 0.000 1.162 265 D CA 0.945 54.684 54.000 -0.435 0.000 0.879 265 D CB 0.994 41.749 40.800 -0.075 0.000 1.163 265 D HN 0.525 nan 8.370 nan 0.000 0.472 266 T N 2.531 117.049 114.554 -0.060 0.000 3.018 266 T HA -0.020 4.347 4.350 0.027 0.000 0.246 266 T C 1.470 176.132 174.700 -0.063 0.000 1.026 266 T CA 0.198 62.303 62.100 0.008 0.000 1.081 266 T CB -0.047 68.802 68.868 -0.032 0.000 0.970 266 T HN 0.546 nan 8.240 nan 0.000 0.475 267 E N 1.806 121.993 120.200 -0.022 0.000 2.049 267 E HA -0.112 4.254 4.350 0.027 0.000 0.198 267 E C 0.129 176.724 176.600 -0.009 0.000 1.007 267 E CA 1.308 57.697 56.400 -0.018 0.000 0.809 267 E CB 0.052 29.767 29.700 0.025 0.000 0.749 267 E HN 0.380 nan 8.360 nan 0.000 0.450 268 N N -0.189 118.525 118.700 0.023 0.000 2.886 268 N HA 0.158 4.914 4.740 0.027 0.000 0.285 268 N C -1.481 174.059 175.510 0.050 0.000 1.706 268 N CA -0.356 52.708 53.050 0.024 0.000 0.904 268 N CB 0.521 39.014 38.487 0.010 0.000 1.224 268 N HN 0.083 nan 8.380 nan 0.000 0.488 269 F N 1.633 121.540 119.950 -0.070 0.000 2.543 269 F HA 0.199 4.744 4.527 0.029 0.000 0.375 269 F C -0.092 175.686 175.800 -0.037 0.000 1.075 269 F CA -0.429 57.551 58.000 -0.033 0.000 1.225 269 F CB 0.506 39.544 39.000 0.064 0.000 1.099 269 F HN -0.084 nan 8.300 nan 0.000 0.561 270 V N 8.167 127.674 119.914 -0.678 0.000 2.370 270 V HA 0.147 4.283 4.120 0.027 0.000 0.279 270 V C -0.165 175.317 176.094 -1.021 0.000 1.029 270 V CA -1.036 60.903 62.300 -0.602 0.000 0.870 270 V CB 1.083 32.719 31.823 -0.311 0.000 0.984 270 V HN 0.662 nan 8.190 nan 0.000 0.451 271 L N 9.432 130.257 121.223 -0.664 0.000 2.615 271 L HA 0.280 4.636 4.340 0.027 0.000 0.271 271 L C -2.060 174.640 176.870 -0.282 0.000 1.183 271 L CA -0.573 54.018 54.840 -0.415 0.000 0.933 271 L CB -0.063 41.885 42.059 -0.184 0.000 1.199 271 L HN 0.439 nan 8.230 nan 0.000 0.487 272 P HA 0.065 nan 4.420 nan 0.000 0.268 272 P C 0.100 177.369 177.300 -0.052 0.000 1.208 272 P CA -0.175 62.850 63.100 -0.125 0.000 0.777 272 P CB 0.527 32.180 31.700 -0.079 0.000 0.875 273 D N 1.040 121.420 120.400 -0.035 0.000 2.149 273 D HA -0.192 4.464 4.640 0.027 0.000 0.198 273 D C 1.369 177.682 176.300 0.021 0.000 0.990 273 D CA 1.499 55.496 54.000 -0.006 0.000 0.839 273 D CB -0.454 40.343 40.800 -0.005 0.000 0.948 273 D HN 0.532 nan 8.370 nan 0.000 0.460 274 D N 0.721 121.136 120.400 0.025 0.000 2.104 274 D HA -0.150 4.507 4.640 0.027 0.000 0.194 274 D C 1.431 177.773 176.300 0.071 0.000 0.994 274 D CA 1.300 55.326 54.000 0.044 0.000 0.830 274 D CB 0.090 40.916 40.800 0.044 0.000 0.959 274 D HN 0.032 nan 8.370 nan 0.000 0.452 275 D N -0.269 120.186 120.400 0.092 0.000 2.117 275 D HA -0.181 4.475 4.640 0.027 0.000 0.197 275 D C 2.121 178.554 176.300 0.220 0.000 0.987 275 D CA 0.683 54.792 54.000 0.181 0.000 0.829 275 D CB -0.319 40.605 40.800 0.206 0.000 0.961 275 D HN 0.288 nan 8.370 nan 0.000 0.460 276 R N 1.117 121.700 120.500 0.138 0.000 2.073 276 R HA -0.083 4.273 4.340 0.027 0.000 0.234 276 R C 2.367 178.744 176.300 0.128 0.000 1.134 276 R CA 1.038 57.224 56.100 0.143 0.000 0.952 276 R CB 0.078 30.421 30.300 0.071 0.000 0.850 276 R HN 0.070 nan 8.270 nan 0.000 0.433 277 R N -0.544 120.007 120.500 0.086 0.000 2.105 277 R HA -0.084 4.273 4.340 0.027 0.000 0.239 277 R C 2.380 178.722 176.300 0.070 0.000 1.135 277 R CA 1.305 57.445 56.100 0.068 0.000 0.967 277 R CB -0.530 29.798 30.300 0.046 0.000 0.861 277 R HN 0.412 nan 8.270 nan 0.000 0.442 278 G N 1.194 110.041 108.800 0.079 0.000 2.418 278 G HA2 -0.259 3.717 3.960 0.027 0.000 0.217 278 G HA3 -0.259 3.717 3.960 0.027 0.000 0.217 278 G C 1.340 176.267 174.900 0.044 0.000 1.158 278 G CA 0.527 45.654 45.100 0.046 0.000 0.771 278 G HN 0.191 nan 8.290 nan 0.000 0.545 279 I N 0.359 121.000 120.570 0.118 0.000 2.406 279 I HA 0.008 4.194 4.170 0.027 0.000 0.249 279 I C 2.804 179.029 176.117 0.179 0.000 1.122 279 I CA 0.933 62.322 61.300 0.148 0.000 1.431 279 I CB -0.127 38.031 38.000 0.263 0.000 1.087 279 I HN 0.221 nan 8.210 nan 0.000 0.424 280 Q N -0.476 119.416 119.800 0.152 0.000 2.224 280 Q HA -0.258 4.099 4.340 0.027 0.000 0.203 280 Q C 2.038 178.078 176.000 0.068 0.000 0.970 280 Q CA 1.409 57.287 55.803 0.126 0.000 0.865 280 Q CB -0.250 28.550 28.738 0.103 0.000 0.922 280 Q HN 0.565 nan 8.270 nan 0.000 0.445 281 Q N 0.815 120.636 119.800 0.035 0.000 2.124 281 Q HA -0.166 4.191 4.340 0.027 0.000 0.202 281 Q C 1.626 177.586 176.000 -0.066 0.000 0.977 281 Q CA 1.310 57.108 55.803 -0.008 0.000 0.850 281 Q CB -0.031 28.702 28.738 -0.008 0.000 0.901 281 Q HN 0.218 nan 8.270 nan 0.000 0.429 282 L N -1.092 120.055 121.223 -0.125 0.000 2.095 282 L HA 0.012 4.369 4.340 0.027 0.000 0.204 282 L C 1.378 178.002 176.870 -0.411 0.000 1.080 282 L CA 1.697 56.319 54.840 -0.363 0.000 0.759 282 L CB -0.666 41.015 42.059 -0.630 0.000 0.914 282 L HN 0.333 nan 8.230 nan 0.000 0.439 283 Y N -1.961 118.346 120.300 0.011 0.000 2.452 283 Y HA 0.451 5.016 4.550 0.025 0.000 0.262 283 Y C 1.454 177.374 175.900 0.033 0.000 1.089 283 Y CA -0.166 57.949 58.100 0.025 0.000 1.262 283 Y CB -0.252 38.229 38.460 0.035 0.000 1.236 283 Y HN 0.007 nan 8.280 nan 0.000 0.512 284 G N 0.000 108.903 108.800 0.171 0.000 5.446 284 G HA2 0.000 3.976 3.960 0.027 0.000 0.244 284 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 284 G CA 0.000 45.188 45.100 0.147 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925