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 1rm8_1_A DATA FIRST_RESID 124 DATA SEQUENCE GQKWQHKHIT YSIKNVTPKV GDPETRKAIR RAFDVWQNVT PLTFEEVPYS DATA SEQUENCE ELENGKRDVD ITIIFASGFH GDSSPFDGEG GFLAHAYFPG PGIGGDTHFD DATA SEQUENCE SDEPWTLGNP NHDGNDLFLV AVHELGHALG LEHSNDPTAI MAPFYQYMET DATA SEQUENCE DNFKLPNDDL QGIQKIYGP 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 124 G C 0.000 174.557 174.900 -0.571 0.000 0.946 124 G CA 0.000 44.695 45.100 -0.675 0.000 0.502 125 Q N 1.713 121.295 119.800 -0.364 0.000 1.800 125 Q HA -0.052 4.289 4.340 0.001 0.000 0.289 125 Q C 0.782 176.599 176.000 -0.304 0.000 1.015 125 Q CA 1.457 57.078 55.803 -0.302 0.000 0.890 125 Q CB -0.336 28.272 28.738 -0.216 0.000 0.958 125 Q HN 0.704 nan 8.270 nan 0.000 0.416 126 K N -2.582 117.656 120.400 -0.270 0.000 2.735 126 K HA 0.312 4.633 4.320 0.001 0.000 0.295 126 K C -1.860 174.654 176.600 -0.144 0.000 1.052 126 K CA -0.966 55.192 56.287 -0.215 0.000 0.853 126 K CB 0.023 32.329 32.500 -0.322 0.000 1.535 126 K HN 0.235 nan 8.250 nan 0.000 0.383 127 W N 1.482 122.911 121.300 0.214 0.000 2.218 127 W HA 0.201 4.862 4.660 0.001 0.000 0.326 127 W C 1.044 177.648 176.519 0.142 0.000 1.276 127 W CA -0.237 57.190 57.345 0.136 0.000 1.210 127 W CB 0.709 30.145 29.460 -0.040 0.000 1.143 127 W HN 0.436 nan 8.180 nan 0.000 0.563 128 Q N 2.635 122.691 119.800 0.428 0.000 2.320 128 Q HA 0.000 4.341 4.340 0.001 0.000 0.201 128 Q C 0.165 176.372 176.000 0.345 0.000 0.910 128 Q CA 0.480 56.470 55.803 0.312 0.000 0.946 128 Q CB -0.214 28.667 28.738 0.239 0.000 1.062 128 Q HN 0.550 nan 8.270 nan 0.000 0.503 129 H N -3.026 116.176 119.070 0.220 0.000 2.907 129 H HA 0.453 5.010 4.556 0.001 0.000 0.361 129 H C 0.054 175.433 175.328 0.085 0.000 1.194 129 H CA -0.803 55.320 56.048 0.125 0.000 1.152 129 H CB 1.132 30.947 29.762 0.088 0.000 1.867 129 H HN -0.248 nan 8.280 nan 0.000 0.561 130 K N -0.631 119.793 120.400 0.040 0.000 2.354 130 K HA 0.007 4.328 4.320 0.001 0.000 0.194 130 K C 0.289 176.784 176.600 -0.176 0.000 1.045 130 K CA 0.007 56.240 56.287 -0.091 0.000 1.026 130 K CB 0.614 33.105 32.500 -0.015 0.000 0.866 130 K HN 0.500 nan 8.250 nan 0.000 0.530 131 H N 1.318 120.307 119.070 -0.136 0.000 2.623 131 H HA 0.325 4.882 4.556 0.001 0.000 0.299 131 H C -1.115 174.132 175.328 -0.135 0.000 1.052 131 H CA -0.428 55.526 56.048 -0.157 0.000 1.231 131 H CB 0.160 29.882 29.762 -0.067 0.000 1.389 131 H HN -0.030 nan 8.280 nan 0.000 0.469 132 I N 4.877 125.094 120.570 -0.588 0.000 2.354 132 I HA 0.095 4.266 4.170 0.001 0.000 0.292 132 I C 0.582 176.521 176.117 -0.297 0.000 0.989 132 I CA -0.615 60.425 61.300 -0.433 0.000 1.188 132 I CB 1.845 39.532 38.000 -0.522 0.000 1.342 132 I HN 0.520 nan 8.210 nan 0.000 0.457 133 T N 3.159 117.612 114.554 -0.169 0.000 2.907 133 T HA 0.645 4.996 4.350 0.001 0.000 0.284 133 T C -0.695 174.001 174.700 -0.007 0.000 1.004 133 T CA -0.553 61.480 62.100 -0.113 0.000 1.063 133 T CB 1.311 70.142 68.868 -0.061 0.000 0.992 133 T HN 0.527 nan 8.240 nan 0.000 0.483 134 Y N -1.242 118.968 120.300 -0.150 0.000 2.597 134 Y HA 0.797 5.348 4.550 0.001 0.000 0.340 134 Y C -0.821 175.083 175.900 0.006 0.000 1.097 134 Y CA -1.235 56.822 58.100 -0.071 0.000 1.037 134 Y CB 1.519 39.894 38.460 -0.140 0.000 1.305 134 Y HN 0.777 nan 8.280 nan 0.000 0.463 135 S N 2.076 117.922 115.700 0.243 0.000 2.547 135 S HA 0.699 5.170 4.470 0.001 0.000 0.281 135 S C -1.536 173.263 174.600 0.332 0.000 1.118 135 S CA -0.707 57.615 58.200 0.204 0.000 0.947 135 S CB 0.785 64.116 63.200 0.218 0.000 1.053 135 S HN 0.660 nan 8.310 nan 0.000 0.482 136 I N 5.047 125.783 120.570 0.277 0.000 2.328 136 I HA 0.351 4.522 4.170 0.001 0.000 0.287 136 I C 1.196 177.372 176.117 0.098 0.000 1.012 136 I CA -0.425 61.017 61.300 0.237 0.000 1.195 136 I CB 1.490 39.638 38.000 0.248 0.000 1.350 136 I HN 0.741 nan 8.210 nan 0.000 0.464 137 K N 5.356 125.731 120.400 -0.042 0.000 2.057 137 K HA -0.115 4.206 4.320 0.001 0.000 0.206 137 K C 0.582 177.030 176.600 -0.252 0.000 1.050 137 K CA 1.343 57.351 56.287 -0.465 0.000 0.935 137 K CB 0.261 32.390 32.500 -0.619 0.000 0.715 137 K HN 0.826 nan 8.250 nan 0.000 0.439 138 N N -1.496 117.171 118.700 -0.056 0.000 3.243 138 N HA 0.243 4.984 4.740 0.001 0.000 0.280 138 N C -0.849 174.669 175.510 0.012 0.000 1.545 138 N CA -0.334 52.697 53.050 -0.032 0.000 0.854 138 N CB 1.461 39.925 38.487 -0.040 0.000 1.612 138 N HN -0.091 nan 8.380 nan 0.000 0.577 139 V N -4.493 115.296 119.914 -0.208 0.000 3.156 139 V HA 0.775 4.895 4.120 0.001 0.000 0.310 139 V C -0.392 175.108 176.094 -0.991 0.000 1.234 139 V CA -0.636 61.271 62.300 -0.654 0.000 1.065 139 V CB 1.119 32.693 31.823 -0.414 0.000 1.088 139 V HN 0.937 nan 8.190 nan 0.000 0.451 140 T N 0.708 114.452 114.554 -1.350 0.000 2.767 140 T HA 0.553 4.904 4.350 0.001 0.000 0.288 140 T C -1.716 172.759 174.700 -0.375 0.000 0.963 140 T CA -1.447 60.196 62.100 -0.762 0.000 1.019 140 T CB 1.374 69.850 68.868 -0.653 0.000 0.923 140 T HN 0.710 nan 8.240 nan 0.000 0.468 141 P HA -0.026 nan 4.420 nan 0.000 0.219 141 P C 1.092 178.340 177.300 -0.087 0.000 1.146 141 P CA 1.044 64.068 63.100 -0.127 0.000 0.808 141 P CB 0.138 31.790 31.700 -0.081 0.000 0.779 142 K N -0.836 119.530 120.400 -0.057 0.000 2.211 142 K HA -0.066 4.255 4.320 0.001 0.000 0.204 142 K C 1.685 178.276 176.600 -0.014 0.000 1.047 142 K CA 1.099 57.380 56.287 -0.009 0.000 0.935 142 K CB -0.394 32.137 32.500 0.052 0.000 0.728 142 K HN 0.095 nan 8.250 nan 0.000 0.452 143 V N -0.615 119.264 119.914 -0.059 0.000 2.922 143 V HA 0.182 4.303 4.120 0.001 0.000 0.242 143 V C 0.707 176.750 176.094 -0.086 0.000 1.094 143 V CA 0.621 62.884 62.300 -0.063 0.000 1.106 143 V CB 0.414 32.180 31.823 -0.095 0.000 0.799 143 V HN 0.542 nan 8.190 nan 0.000 0.474 144 G N 0.544 109.268 108.800 -0.126 0.000 2.650 144 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 144 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 144 G C 0.155 174.980 174.900 -0.126 0.000 1.205 144 G CA 0.092 45.127 45.100 -0.108 0.000 0.781 144 G HN 0.189 nan 8.290 nan 0.000 0.648 145 D N 0.906 121.243 120.400 -0.106 0.000 2.092 145 D HA -0.102 4.539 4.640 0.001 0.000 0.193 145 D C 0.452 176.712 176.300 -0.067 0.000 0.994 145 D CA 2.044 55.986 54.000 -0.097 0.000 0.828 145 D CB -0.309 40.449 40.800 -0.070 0.000 0.963 145 D HN 0.292 nan 8.370 nan 0.000 0.450 146 P HA -0.107 nan 4.420 nan 0.000 0.216 146 P C 1.311 178.595 177.300 -0.028 0.000 1.153 146 P CA 1.144 64.228 63.100 -0.027 0.000 0.848 146 P CB -0.094 31.592 31.700 -0.022 0.000 0.787 147 E N -0.607 119.568 120.200 -0.042 0.000 2.152 147 E HA -0.063 4.287 4.350 0.001 0.000 0.192 147 E C 2.063 178.632 176.600 -0.051 0.000 0.983 147 E CA 1.077 57.453 56.400 -0.039 0.000 0.818 147 E CB -0.846 28.830 29.700 -0.041 0.000 0.758 147 E HN 0.252 nan 8.360 nan 0.000 0.467 148 T N 1.044 115.545 114.554 -0.088 0.000 2.674 148 T HA -0.111 4.240 4.350 0.001 0.000 0.265 148 T C 1.953 176.631 174.700 -0.038 0.000 1.039 148 T CA 1.095 63.121 62.100 -0.123 0.000 1.150 148 T CB -0.075 68.651 68.868 -0.237 0.000 0.864 148 T HN 0.126 nan 8.240 nan 0.000 0.427 149 R N 0.765 121.264 120.500 -0.002 0.000 2.115 149 R HA 0.036 4.376 4.340 0.001 0.000 0.230 149 R C 2.528 178.884 176.300 0.094 0.000 1.111 149 R CA 1.009 57.153 56.100 0.073 0.000 0.976 149 R CB -0.057 30.283 30.300 0.067 0.000 0.870 149 R HN 0.356 nan 8.270 nan 0.000 0.445 150 K N 0.225 120.655 120.400 0.052 0.000 2.057 150 K HA -0.030 4.291 4.320 0.001 0.000 0.206 150 K C 2.154 178.794 176.600 0.067 0.000 1.050 150 K CA 1.226 57.547 56.287 0.056 0.000 0.935 150 K CB -0.075 32.438 32.500 0.021 0.000 0.715 150 K HN 0.114 nan 8.250 nan 0.000 0.439 151 A N 1.455 124.302 122.820 0.045 0.000 1.902 151 A HA -0.141 4.180 4.320 0.001 0.000 0.217 151 A C 2.104 179.760 177.584 0.121 0.000 1.181 151 A CA 1.277 53.362 52.037 0.079 0.000 0.623 151 A CB -0.557 18.468 19.000 0.041 0.000 0.818 151 A HN 0.167 nan 8.150 nan 0.000 0.443 152 I N -1.123 119.491 120.570 0.073 0.000 2.252 152 I HA -0.225 3.946 4.170 0.001 0.000 0.245 152 I C 2.638 178.856 176.117 0.169 0.000 1.102 152 I CA 1.548 62.886 61.300 0.062 0.000 1.385 152 I CB -0.205 37.856 38.000 0.102 0.000 1.064 152 I HN 0.273 nan 8.210 nan 0.000 0.414 153 R N 1.410 122.058 120.500 0.247 0.000 2.091 153 R HA -0.145 4.195 4.340 0.001 0.000 0.238 153 R C 2.274 178.713 176.300 0.230 0.000 1.136 153 R CA 1.652 57.930 56.100 0.297 0.000 0.959 153 R CB -0.375 30.068 30.300 0.238 0.000 0.856 153 R HN 0.228 nan 8.270 nan 0.000 0.437 154 R N -0.543 120.069 120.500 0.186 0.000 2.092 154 R HA -0.024 4.317 4.340 0.001 0.000 0.231 154 R C 2.215 178.690 176.300 0.290 0.000 1.119 154 R CA 1.325 57.548 56.100 0.204 0.000 0.970 154 R CB -0.407 29.965 30.300 0.120 0.000 0.864 154 R HN 0.320 nan 8.270 nan 0.000 0.440 155 A N 0.633 123.561 122.820 0.179 0.000 1.877 155 A HA -0.144 4.177 4.320 0.001 0.000 0.216 155 A C 1.940 179.401 177.584 -0.206 0.000 1.186 155 A CA 1.134 53.054 52.037 -0.196 0.000 0.620 155 A CB -0.681 18.074 19.000 -0.407 0.000 0.822 155 A HN 0.220 nan 8.150 nan 0.000 0.443 156 F N 0.620 120.473 119.950 -0.162 0.000 2.161 156 F HA -0.216 4.312 4.527 0.001 0.000 0.300 156 F C 2.105 177.895 175.800 -0.017 0.000 1.089 156 F CA 1.560 59.392 58.000 -0.281 0.000 1.282 156 F CB -0.231 38.475 39.000 -0.489 0.000 1.010 156 F HN 0.205 nan 8.300 nan 0.000 0.485 157 D N -0.047 120.498 120.400 0.242 0.000 2.149 157 D HA -0.156 4.485 4.640 0.001 0.000 0.198 157 D C 2.468 178.866 176.300 0.165 0.000 0.990 157 D CA 1.111 55.246 54.000 0.225 0.000 0.839 157 D CB -0.623 40.283 40.800 0.177 0.000 0.948 157 D HN 0.085 nan 8.370 nan 0.000 0.460 158 V N -0.300 119.647 119.914 0.054 0.000 2.392 158 V HA -0.226 3.895 4.120 0.001 0.000 0.249 158 V C 1.981 178.014 176.094 -0.102 0.000 1.059 158 V CA 1.474 63.732 62.300 -0.071 0.000 1.051 158 V CB -0.530 31.144 31.823 -0.247 0.000 0.658 158 V HN 0.320 nan 8.190 nan 0.000 0.455 159 W N -0.661 120.715 121.300 0.127 0.000 2.523 159 W HA -0.019 4.642 4.660 0.002 0.000 0.278 159 W C 2.579 179.259 176.519 0.268 0.000 1.236 159 W CA 0.703 58.148 57.345 0.165 0.000 1.306 159 W CB -0.150 29.380 29.460 0.116 0.000 1.101 159 W HN 0.152 nan 8.180 nan 0.000 0.577 160 Q N 0.790 120.927 119.800 0.562 0.000 2.170 160 Q HA -0.184 4.156 4.340 0.001 0.000 0.203 160 Q C 1.653 177.795 176.000 0.236 0.000 0.976 160 Q CA 1.365 57.426 55.803 0.430 0.000 0.858 160 Q CB -0.207 28.800 28.738 0.448 0.000 0.907 160 Q HN 0.160 nan 8.270 nan 0.000 0.433 161 N N -0.153 118.669 118.700 0.203 0.000 2.459 161 N HA -0.083 4.658 4.740 0.001 0.000 0.181 161 N C 0.996 176.578 175.510 0.121 0.000 1.046 161 N CA 1.214 54.345 53.050 0.134 0.000 0.904 161 N CB 0.649 39.199 38.487 0.105 0.000 0.964 161 N HN 0.324 nan 8.380 nan 0.000 0.444 162 V N -3.174 116.836 119.914 0.160 0.000 3.159 162 V HA 0.392 4.513 4.120 0.001 0.000 0.333 162 V C 0.277 176.476 176.094 0.175 0.000 1.424 162 V CA -0.167 62.223 62.300 0.151 0.000 1.125 162 V CB -0.063 31.853 31.823 0.154 0.000 1.075 162 V HN 0.132 nan 8.190 nan 0.000 0.482 163 T N -3.611 111.039 114.554 0.161 0.000 2.787 163 T HA 0.632 4.983 4.350 0.001 0.000 0.297 163 T C -2.985 171.759 174.700 0.073 0.000 1.221 163 T CA -1.139 61.043 62.100 0.138 0.000 1.006 163 T CB 1.681 70.627 68.868 0.130 0.000 1.328 163 T HN -0.014 nan 8.240 nan 0.000 0.509 164 P HA 0.343 nan 4.420 nan 0.000 0.255 164 P C -0.123 177.135 177.300 -0.069 0.000 1.301 164 P CA -0.171 62.937 63.100 0.013 0.000 0.817 164 P CB -0.142 31.581 31.700 0.040 0.000 1.259 165 L N -0.023 121.106 121.223 -0.157 0.000 2.418 165 L HA 0.410 4.751 4.340 0.001 0.000 0.265 165 L C 0.792 177.394 176.870 -0.447 0.000 1.143 165 L CA -0.150 54.456 54.840 -0.390 0.000 0.809 165 L CB 0.815 42.501 42.059 -0.622 0.000 1.124 165 L HN -0.031 nan 8.230 nan 0.000 0.456 166 T N -1.637 112.552 114.554 -0.608 0.000 2.900 166 T HA 0.696 5.046 4.350 0.001 0.000 0.295 166 T C -0.770 173.396 174.700 -0.890 0.000 1.044 166 T CA -0.675 61.122 62.100 -0.504 0.000 0.995 166 T CB 1.524 70.321 68.868 -0.118 0.000 1.072 166 T HN 0.148 nan 8.240 nan 0.000 0.473 167 F N 0.366 120.192 119.950 -0.206 0.000 2.561 167 F HA 0.751 5.279 4.527 0.001 0.000 0.321 167 F C 0.389 176.031 175.800 -0.262 0.000 1.065 167 F CA -0.967 56.842 58.000 -0.317 0.000 0.934 167 F CB 2.174 40.980 39.000 -0.324 0.000 1.215 167 F HN 0.808 nan 8.300 nan 0.000 0.471 168 E N 1.451 121.567 120.200 -0.139 0.000 2.294 168 E HA 0.154 4.505 4.350 0.001 0.000 0.272 168 E C -1.473 174.791 176.600 -0.559 0.000 0.896 168 E CA -0.567 55.708 56.400 -0.209 0.000 0.802 168 E CB 1.473 31.116 29.700 -0.095 0.000 1.267 168 E HN 0.739 nan 8.360 nan 0.000 0.406 169 E N 3.266 123.000 120.200 -0.777 0.000 2.344 169 E HA 0.227 4.578 4.350 0.001 0.000 0.270 169 E C -1.058 175.267 176.600 -0.457 0.000 1.021 169 E CA -0.366 55.385 56.400 -1.081 0.000 0.887 169 E CB 1.073 30.337 29.700 -0.726 0.000 0.997 169 E HN 0.244 nan 8.360 nan 0.000 0.429 170 V N 6.768 126.466 119.914 -0.361 0.000 2.495 170 V HA 0.295 4.416 4.120 0.001 0.000 0.298 170 V C -2.218 173.828 176.094 -0.080 0.000 1.031 170 V CA -2.092 60.111 62.300 -0.161 0.000 0.871 170 V CB 1.481 33.235 31.823 -0.115 0.000 0.988 170 V HN 0.765 nan 8.190 nan 0.000 0.432 171 P HA 0.000 nan 4.420 nan 0.000 0.265 171 P C 0.074 177.414 177.300 0.066 0.000 1.193 171 P CA 0.212 63.326 63.100 0.024 0.000 0.765 171 P CB 0.326 32.033 31.700 0.012 0.000 0.823 172 Y N 2.053 122.351 120.300 -0.003 0.000 2.497 172 Y HA -0.127 4.424 4.550 0.001 0.000 0.292 172 Y C 1.521 177.427 175.900 0.010 0.000 1.137 172 Y CA 1.495 59.603 58.100 0.013 0.000 1.285 172 Y CB 0.024 38.503 38.460 0.032 0.000 0.991 172 Y HN 0.225 nan 8.280 nan 0.000 0.556 173 S N -0.193 115.561 115.700 0.090 0.000 2.671 173 S HA 0.029 4.500 4.470 0.001 0.000 0.220 173 S C 0.251 174.839 174.600 -0.020 0.000 0.951 173 S CA 0.009 58.230 58.200 0.034 0.000 0.932 173 S CB -0.169 63.066 63.200 0.059 0.000 0.777 173 S HN 0.377 nan 8.310 nan 0.000 0.508 174 E N 1.816 121.988 120.200 -0.048 0.000 3.037 174 E HA 0.262 4.613 4.350 0.001 0.000 0.220 174 E C 0.770 177.320 176.600 -0.084 0.000 1.142 174 E CA -0.170 56.198 56.400 -0.053 0.000 0.888 174 E CB 0.079 29.757 29.700 -0.037 0.000 1.329 174 E HN 0.408 nan 8.360 nan 0.000 0.409 175 L N 0.783 121.946 121.223 -0.100 0.000 2.375 175 L HA 0.410 4.751 4.340 0.001 0.000 0.215 175 L C 0.512 177.340 176.870 -0.071 0.000 1.108 175 L CA 0.049 54.821 54.840 -0.112 0.000 0.830 175 L CB -0.054 41.926 42.059 -0.132 0.000 0.959 175 L HN 0.372 nan 8.230 nan 0.000 0.457 176 E N 2.130 122.297 120.200 -0.054 0.000 2.414 176 E HA -0.264 4.087 4.350 0.001 0.000 0.173 176 E C -0.281 176.297 176.600 -0.036 0.000 1.551 176 E CA 0.709 57.084 56.400 -0.040 0.000 0.661 176 E CB -2.266 27.411 29.700 -0.038 0.000 1.108 176 E HN 0.754 nan 8.360 nan 0.000 0.365 177 N N 0.716 119.396 118.700 -0.033 0.000 2.913 177 N HA -0.203 4.538 4.740 0.001 0.000 0.301 177 N C 0.411 175.906 175.510 -0.025 0.000 1.061 177 N CA 1.268 54.302 53.050 -0.027 0.000 0.827 177 N CB -0.341 38.134 38.487 -0.020 0.000 0.971 177 N HN 0.683 nan 8.380 nan 0.000 0.606 178 G N -0.514 108.269 108.800 -0.028 0.000 3.453 178 G HA2 0.313 4.274 3.960 0.001 0.000 0.165 178 G HA3 0.313 4.274 3.960 0.001 0.000 0.165 178 G C -0.034 174.853 174.900 -0.022 0.000 1.220 178 G CA 0.060 45.147 45.100 -0.023 0.000 1.305 178 G HN 0.217 nan 8.290 nan 0.000 0.695 179 K N -1.109 119.278 120.400 -0.022 0.000 2.873 179 K HA 0.290 4.610 4.320 0.001 0.000 0.241 179 K C -0.334 176.254 176.600 -0.020 0.000 1.985 179 K CA -0.156 56.121 56.287 -0.017 0.000 1.171 179 K CB 0.628 33.125 32.500 -0.005 0.000 2.288 179 K HN 0.199 nan 8.250 nan 0.000 0.422 180 R N 2.746 123.242 120.500 -0.006 0.000 2.352 180 R HA 0.193 4.533 4.340 0.001 0.000 0.304 180 R C -0.725 175.578 176.300 0.004 0.000 1.104 180 R CA -0.029 56.074 56.100 0.005 0.000 0.991 180 R CB 1.038 31.355 30.300 0.029 0.000 1.140 180 R HN 0.415 nan 8.270 nan 0.000 0.540 181 D N 0.981 121.374 120.400 -0.012 0.000 2.479 181 D HA 0.058 4.699 4.640 0.001 0.000 0.218 181 D C 0.053 176.346 176.300 -0.012 0.000 1.177 181 D CA -0.033 53.957 54.000 -0.016 0.000 0.830 181 D CB 0.724 41.506 40.800 -0.030 0.000 1.014 181 D HN 0.031 nan 8.370 nan 0.000 0.503 182 V N 1.313 121.230 119.914 0.005 0.000 2.628 182 V HA 0.113 4.234 4.120 0.001 0.000 0.306 182 V C 0.685 176.804 176.094 0.042 0.000 1.045 182 V CA -0.652 61.656 62.300 0.014 0.000 0.905 182 V CB 2.497 34.336 31.823 0.027 0.000 0.997 182 V HN -0.114 nan 8.190 nan 0.000 0.436 183 D N 2.379 122.775 120.400 -0.005 0.000 2.123 183 D HA 0.085 4.726 4.640 0.001 0.000 0.200 183 D C 0.385 176.745 176.300 0.100 0.000 0.976 183 D CA 1.616 55.583 54.000 -0.054 0.000 0.831 183 D CB 0.577 41.091 40.800 -0.476 0.000 0.974 183 D HN 0.367 nan 8.370 nan 0.000 0.469 184 I N 0.910 121.550 120.570 0.118 0.000 2.418 184 I HA 0.136 4.307 4.170 0.001 0.000 0.287 184 I C -0.513 175.763 176.117 0.266 0.000 1.008 184 I CA -0.214 61.232 61.300 0.243 0.000 1.104 184 I CB 2.219 40.391 38.000 0.287 0.000 1.264 184 I HN -0.341 nan 8.210 nan 0.000 0.438 185 T N 7.063 121.770 114.554 0.255 0.000 2.797 185 T HA 0.626 4.976 4.350 0.001 0.000 0.279 185 T C -0.178 174.680 174.700 0.264 0.000 0.991 185 T CA -0.329 61.935 62.100 0.274 0.000 0.979 185 T CB 1.187 70.216 68.868 0.267 0.000 0.943 185 T HN 0.260 nan 8.240 nan 0.000 0.444 186 I N 4.928 125.656 120.570 0.263 0.000 2.433 186 I HA 0.622 4.792 4.170 0.001 0.000 0.292 186 I C -0.154 176.066 176.117 0.171 0.000 1.001 186 I CA -1.072 60.358 61.300 0.217 0.000 1.119 186 I CB 1.513 39.668 38.000 0.260 0.000 1.289 186 I HN 0.603 nan 8.210 nan 0.000 0.438 187 I N 1.374 122.009 120.570 0.107 0.000 3.074 187 I HA 0.620 4.791 4.170 0.001 0.000 0.310 187 I C -1.847 174.229 176.117 -0.068 0.000 1.153 187 I CA -0.736 60.592 61.300 0.047 0.000 0.993 187 I CB 2.713 40.680 38.000 -0.054 0.000 1.237 187 I HN 0.239 nan 8.210 nan 0.000 0.443 188 F N 2.490 122.436 119.950 -0.006 0.000 2.507 188 F HA 0.894 5.422 4.527 0.001 0.000 0.325 188 F C 0.285 176.060 175.800 -0.043 0.000 1.116 188 F CA -0.330 57.660 58.000 -0.018 0.000 0.930 188 F CB 2.101 41.053 39.000 -0.079 0.000 1.146 188 F HN 0.827 nan 8.300 nan 0.000 0.447 189 A N 1.378 124.261 122.820 0.104 0.000 2.612 189 A HA 0.777 5.098 4.320 0.001 0.000 0.293 189 A C -1.138 176.555 177.584 0.181 0.000 1.075 189 A CA -0.716 51.386 52.037 0.108 0.000 0.680 189 A CB 1.454 20.460 19.000 0.009 0.000 1.279 189 A HN 0.741 nan 8.150 nan 0.000 0.411 190 S N 0.327 116.155 115.700 0.214 0.000 2.537 190 S HA 0.807 5.278 4.470 0.001 0.000 0.301 190 S C 0.761 175.560 174.600 0.332 0.000 1.092 190 S CA 0.375 58.718 58.200 0.237 0.000 1.048 190 S CB 1.072 64.359 63.200 0.145 0.000 1.053 190 S HN 2.793 nan 8.310 nan 0.000 0.501 191 G N 2.195 111.222 108.800 0.378 0.000 2.582 191 G HA2 -0.297 3.664 3.960 0.001 0.000 0.288 191 G HA3 -0.297 3.664 3.960 0.001 0.000 0.288 191 G C -0.225 174.910 174.900 0.392 0.000 1.247 191 G CA 0.311 45.622 45.100 0.351 0.000 0.972 191 G HN 1.408 nan 8.290 nan 0.000 0.557 192 F N 3.845 123.890 119.950 0.158 0.000 2.529 192 F HA 0.488 5.017 4.527 0.002 0.000 0.365 192 F C 1.641 177.501 175.800 0.100 0.000 1.102 192 F CA 1.010 59.034 58.000 0.040 0.000 1.271 192 F CB 0.479 39.481 39.000 0.003 0.000 1.120 192 F HN 0.700 nan 8.300 nan 0.000 0.579 193 H N 3.544 122.122 119.070 -0.819 0.000 3.038 193 H HA 0.307 4.864 4.556 0.002 0.000 0.238 193 H C 0.791 175.729 175.328 -0.651 0.000 1.246 193 H CA 0.006 55.739 56.048 -0.525 0.000 0.966 193 H CB 0.029 29.642 29.762 -0.249 0.000 2.394 193 H HN 0.916 nan 8.280 nan 0.000 0.633 194 G N 1.452 109.423 108.800 -1.381 0.000 2.184 194 G HA2 -0.252 3.709 3.960 0.001 0.000 0.206 194 G HA3 -0.252 3.709 3.960 0.001 0.000 0.206 194 G C -0.349 174.327 174.900 -0.374 0.000 0.995 194 G CA 0.226 44.974 45.100 -0.587 0.000 0.651 194 G HN 0.770 nan 8.290 nan 0.000 0.511 195 D N -0.982 119.072 120.400 -0.576 0.000 2.714 195 D HA 0.620 5.261 4.640 0.001 0.000 0.278 195 D C 1.178 177.393 176.300 -0.143 0.000 1.102 195 D CA 0.251 54.140 54.000 -0.185 0.000 1.108 195 D CB 0.370 41.199 40.800 0.047 0.000 1.444 195 D HN 0.431 nan 8.370 nan 0.000 0.568 196 S N -1.498 114.180 115.700 -0.037 0.000 2.650 196 S HA 0.134 4.605 4.470 0.001 0.000 0.219 196 S C 0.183 174.717 174.600 -0.110 0.000 0.960 196 S CA -0.335 57.849 58.200 -0.026 0.000 0.925 196 S CB -0.601 62.587 63.200 -0.019 0.000 0.775 196 S HN 0.310 nan 8.310 nan 0.000 0.525 197 S N 3.929 119.503 115.700 -0.210 0.000 2.256 197 S HA 0.350 4.821 4.470 0.001 0.000 0.210 197 S C -2.683 171.784 174.600 -0.222 0.000 1.329 197 S CA -1.107 56.914 58.200 -0.299 0.000 1.267 197 S CB 0.625 63.441 63.200 -0.640 0.000 1.086 197 S HN 0.477 nan 8.310 nan 0.000 0.468 198 P HA 0.087 nan 4.420 nan 0.000 0.266 198 P C -0.329 177.074 177.300 0.172 0.000 1.195 198 P CA -0.192 62.892 63.100 -0.026 0.000 0.768 198 P CB 0.344 32.138 31.700 0.156 0.000 0.838 199 F N 2.009 122.174 119.950 0.358 0.000 2.444 199 F HA 0.088 4.616 4.527 0.002 0.000 0.331 199 F C 1.640 177.541 175.800 0.168 0.000 1.167 199 F CA 0.299 58.386 58.000 0.145 0.000 1.262 199 F CB 0.037 39.030 39.000 -0.013 0.000 1.196 199 F HN 0.334 nan 8.300 nan 0.000 0.583 200 D N -0.607 120.000 120.400 0.346 0.000 2.593 200 D HA 0.362 5.003 4.640 0.001 0.000 0.241 200 D C 0.691 177.074 176.300 0.138 0.000 1.257 200 D CA 0.173 54.320 54.000 0.246 0.000 0.828 200 D CB -0.065 40.918 40.800 0.305 0.000 1.049 200 D HN 0.774 nan 8.370 nan 0.000 0.490 201 G N 0.755 109.618 108.800 0.104 0.000 2.750 201 G HA2 -0.268 3.693 3.960 0.001 0.000 0.228 201 G HA3 -0.268 3.693 3.960 0.001 0.000 0.228 201 G C -0.436 174.445 174.900 -0.032 0.000 1.367 201 G CA -0.403 44.718 45.100 0.035 0.000 0.871 201 G HN 0.477 nan 8.290 nan 0.000 0.560 202 E N 0.649 120.814 120.200 -0.059 0.000 2.465 202 E HA 0.416 4.767 4.350 0.001 0.000 0.260 202 E C 1.187 177.733 176.600 -0.090 0.000 0.980 202 E CA 1.368 57.699 56.400 -0.115 0.000 0.927 202 E CB -0.117 29.516 29.700 -0.112 0.000 0.934 202 E HN 2.359 nan 8.360 nan 0.000 0.459 203 G N 2.634 111.355 108.800 -0.132 0.000 2.632 203 G HA2 -0.017 3.943 3.960 0.001 0.000 0.224 203 G HA3 -0.017 3.943 3.960 0.001 0.000 0.224 203 G C 0.644 175.538 174.900 -0.010 0.000 1.341 203 G CA -0.341 44.713 45.100 -0.078 0.000 0.880 203 G HN 1.464 nan 8.290 nan 0.000 0.566 204 G N -0.532 108.297 108.800 0.049 0.000 2.622 204 G HA2 0.188 4.149 3.960 0.001 0.000 0.307 204 G HA3 0.188 4.149 3.960 0.001 0.000 0.307 204 G C 0.632 175.649 174.900 0.195 0.000 1.226 204 G CA 1.865 47.045 45.100 0.133 0.000 0.997 204 G HN 2.410 nan 8.290 nan 0.000 0.551 205 F N 0.896 120.875 119.950 0.049 0.000 2.384 205 F HA 0.747 5.274 4.527 0.001 0.000 0.338 205 F C 1.342 177.198 175.800 0.093 0.000 1.103 205 F CA -0.972 57.072 58.000 0.073 0.000 1.157 205 F CB 0.737 39.797 39.000 0.100 0.000 1.167 205 F HN 0.293 nan 8.300 nan 0.000 0.529 206 L N 2.918 124.149 121.223 0.013 0.000 2.408 206 L HA 0.511 4.852 4.340 0.001 0.000 0.215 206 L C 0.707 177.521 176.870 -0.093 0.000 1.081 206 L CA 0.378 55.155 54.840 -0.104 0.000 0.840 206 L CB -0.204 41.849 42.059 -0.009 0.000 1.002 206 L HN 0.913 nan 8.230 nan 0.000 0.468 207 A N -0.744 122.110 122.820 0.056 0.000 2.522 207 A HA 0.594 4.915 4.320 0.001 0.000 0.291 207 A C -1.535 176.281 177.584 0.387 0.000 1.039 207 A CA -0.642 51.454 52.037 0.098 0.000 0.643 207 A CB 0.907 19.820 19.000 -0.145 0.000 1.310 207 A HN 0.281 nan 8.150 nan 0.000 0.436 208 H N -1.090 118.050 119.070 0.118 0.000 2.981 208 H HA 0.895 5.452 4.556 0.001 0.000 0.327 208 H C -0.858 174.307 175.328 -0.270 0.000 1.342 208 H CA -0.484 55.554 56.048 -0.016 0.000 1.123 208 H CB 1.139 30.931 29.762 0.051 0.000 1.851 208 H HN 2.140 nan 8.280 nan 0.000 0.531 209 A N 0.812 123.405 122.820 -0.377 0.000 2.612 209 A HA 0.575 4.896 4.320 0.001 0.000 0.293 209 A C -2.187 175.017 177.584 -0.633 0.000 1.075 209 A CA -0.807 50.945 52.037 -0.476 0.000 0.680 209 A CB 1.477 20.328 19.000 -0.249 0.000 1.279 209 A HN 0.497 nan 8.150 nan 0.000 0.411 210 Y N -0.045 120.058 120.300 -0.329 0.000 2.387 210 Y HA 0.581 5.132 4.550 0.001 0.000 0.330 210 Y C 0.303 176.050 175.900 -0.256 0.000 1.133 210 Y CA -0.245 57.648 58.100 -0.345 0.000 1.152 210 Y CB 1.002 39.351 38.460 -0.185 0.000 1.215 210 Y HN 0.600 nan 8.280 nan 0.000 0.466 211 F N 2.850 122.801 119.950 0.002 0.000 2.490 211 F HA 0.168 4.696 4.527 0.001 0.000 0.336 211 F C -1.690 173.981 175.800 -0.215 0.000 1.178 211 F CA -1.940 55.996 58.000 -0.106 0.000 1.301 211 F CB -0.043 38.879 39.000 -0.130 0.000 1.175 211 F HN 0.259 nan 8.300 nan 0.000 0.593 212 P HA 0.179 nan 4.420 nan 0.000 0.265 212 P C -0.189 176.760 177.300 -0.585 0.000 1.187 212 P CA 0.345 62.836 63.100 -1.015 0.000 0.766 212 P CB 0.477 31.290 31.700 -1.477 0.000 0.820 213 G N 2.134 110.601 108.800 -0.555 0.000 2.313 213 G HA2 0.360 4.321 3.960 0.001 0.000 0.296 213 G HA3 0.360 4.321 3.960 0.001 0.000 0.296 213 G C -3.330 171.626 174.900 0.094 0.000 1.356 213 G CA -0.809 44.211 45.100 -0.133 0.000 0.833 213 G HN 0.338 nan 8.290 nan 0.000 0.552 214 P HA 0.523 nan 4.420 nan 0.000 0.277 214 P C 1.230 178.584 177.300 0.090 0.000 1.271 214 P CA 1.227 64.408 63.100 0.136 0.000 0.795 214 P CB 0.975 32.725 31.700 0.084 0.000 1.101 215 G N 0.963 109.814 108.800 0.085 0.000 2.634 215 G HA2 -0.385 3.576 3.960 0.001 0.000 0.318 215 G HA3 -0.385 3.576 3.960 0.001 0.000 0.318 215 G C 0.973 175.897 174.900 0.041 0.000 1.207 215 G CA 0.518 45.645 45.100 0.047 0.000 0.987 215 G HN 0.585 nan 8.290 nan 0.000 0.547 216 I N 3.442 123.979 120.570 -0.056 0.000 3.001 216 I HA 0.294 4.464 4.170 0.001 0.000 0.268 216 I C 1.912 177.921 176.117 -0.180 0.000 1.267 216 I CA 1.052 62.251 61.300 -0.169 0.000 1.472 216 I CB -0.757 37.005 38.000 -0.396 0.000 1.089 216 I HN 0.724 nan 8.210 nan 0.000 0.468 217 G N 0.183 108.954 108.800 -0.049 0.000 2.321 217 G HA2 0.273 4.234 3.960 0.001 0.000 0.237 217 G HA3 0.273 4.234 3.960 0.001 0.000 0.237 217 G C 1.071 176.122 174.900 0.252 0.000 1.282 217 G CA 0.212 45.343 45.100 0.052 0.000 0.886 217 G HN 0.679 nan 8.290 nan 0.000 0.528 218 G N 1.965 110.929 108.800 0.273 0.000 2.267 218 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 218 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 218 G C 0.323 175.402 174.900 0.298 0.000 0.998 218 G CA 0.523 45.900 45.100 0.461 0.000 0.620 218 G HN 0.841 nan 8.290 nan 0.000 0.529 219 D N 1.206 121.740 120.400 0.224 0.000 2.414 219 D HA 0.505 5.145 4.640 0.001 0.000 0.242 219 D C 0.405 176.681 176.300 -0.041 0.000 1.129 219 D CA 0.898 54.983 54.000 0.141 0.000 0.885 219 D CB 0.941 41.822 40.800 0.135 0.000 1.198 219 D HN 0.114 nan 8.370 nan 0.000 0.437 220 T N 1.923 116.426 114.554 -0.084 0.000 2.809 220 T HA 0.353 4.704 4.350 0.001 0.000 0.284 220 T C -0.611 173.922 174.700 -0.278 0.000 0.992 220 T CA -0.572 61.345 62.100 -0.304 0.000 0.957 220 T CB 0.536 69.242 68.868 -0.270 0.000 0.942 220 T HN 0.263 nan 8.240 nan 0.000 0.439 221 H N 1.984 120.707 119.070 -0.578 0.000 2.589 221 H HA 0.448 5.005 4.556 0.001 0.000 0.335 221 H C -0.915 174.069 175.328 -0.574 0.000 1.019 221 H CA -0.875 54.878 56.048 -0.492 0.000 1.213 221 H CB 1.175 30.671 29.762 -0.444 0.000 1.472 221 H HN 0.432 nan 8.280 nan 0.000 0.508 222 F N 1.089 120.789 119.950 -0.416 0.000 2.422 222 F HA 0.089 4.617 4.527 0.001 0.000 0.333 222 F C 0.699 176.073 175.800 -0.711 0.000 1.095 222 F CA -0.829 56.821 58.000 -0.583 0.000 1.038 222 F CB 1.025 39.341 39.000 -1.141 0.000 1.156 222 F HN 0.512 nan 8.300 nan 0.000 0.483 223 D N 1.186 121.130 120.400 -0.759 0.000 2.338 223 D HA 0.038 4.679 4.640 0.001 0.000 0.255 223 D C 1.064 177.358 176.300 -0.010 0.000 1.237 223 D CA 0.105 53.494 54.000 -1.019 0.000 0.883 223 D CB 1.047 41.171 40.800 -1.126 0.000 1.087 223 D HN 0.554 nan 8.370 nan 0.000 0.485 224 S N 2.433 118.186 115.700 0.088 0.000 2.474 224 S HA -0.146 4.325 4.470 0.001 0.000 0.235 224 S C 1.043 175.731 174.600 0.146 0.000 0.997 224 S CA 0.361 58.742 58.200 0.302 0.000 0.949 224 S CB 0.143 63.464 63.200 0.200 0.000 0.766 224 S HN 0.403 nan 8.310 nan 0.000 0.517 225 D N 1.737 122.134 120.400 -0.004 0.000 2.363 225 D HA 0.089 4.729 4.640 0.001 0.000 0.226 225 D C 0.358 176.538 176.300 -0.200 0.000 1.020 225 D CA 0.500 54.458 54.000 -0.070 0.000 0.892 225 D CB -0.047 40.721 40.800 -0.053 0.000 0.900 225 D HN 0.509 nan 8.370 nan 0.000 0.531 226 E N 0.961 120.934 120.200 -0.378 0.000 2.349 226 E HA 0.148 4.499 4.350 0.001 0.000 0.265 226 E C -2.077 174.079 176.600 -0.741 0.000 1.064 226 E CA -2.115 53.846 56.400 -0.733 0.000 0.886 226 E CB 0.367 29.257 29.700 -1.350 0.000 1.036 226 E HN 0.025 nan 8.360 nan 0.000 0.413 227 P HA 0.045 nan 4.420 nan 0.000 0.230 227 P C -0.683 176.419 177.300 -0.329 0.000 1.791 227 P CA -0.252 62.638 63.100 -0.350 0.000 1.020 227 P CB -0.734 30.821 31.700 -0.242 0.000 1.977 228 W N 2.245 123.504 121.300 -0.068 0.000 2.264 228 W HA 0.139 4.799 4.660 0.001 0.000 0.331 228 W C 1.234 177.728 176.519 -0.041 0.000 1.364 228 W CA 0.180 57.490 57.345 -0.058 0.000 1.253 228 W CB 0.347 29.768 29.460 -0.065 0.000 1.215 228 W HN 0.209 nan 8.180 nan 0.000 0.561 229 T N 0.606 115.306 114.554 0.244 0.000 2.864 229 T HA 0.842 5.193 4.350 0.001 0.000 0.289 229 T C -1.135 173.666 174.700 0.167 0.000 1.082 229 T CA -1.134 61.060 62.100 0.157 0.000 1.009 229 T CB 1.639 70.578 68.868 0.119 0.000 1.234 229 T HN 0.331 nan 8.240 nan 0.000 0.526 230 L N 0.622 121.915 121.223 0.115 0.000 2.516 230 L HA 0.582 4.922 4.340 0.001 0.000 0.267 230 L C 0.904 177.818 176.870 0.073 0.000 0.957 230 L CA -0.396 54.500 54.840 0.093 0.000 0.860 230 L CB 1.891 43.976 42.059 0.043 0.000 1.265 230 L HN 1.249 nan 8.230 nan 0.000 0.403 231 G N 2.087 110.937 108.800 0.083 0.000 2.148 231 G HA2 -0.326 3.635 3.960 0.001 0.000 0.254 231 G HA3 -0.326 3.635 3.960 0.001 0.000 0.254 231 G C 0.088 175.054 174.900 0.110 0.000 0.981 231 G CA 0.480 45.623 45.100 0.072 0.000 0.670 231 G HN 0.680 nan 8.290 nan 0.000 0.528 232 N N 0.694 119.486 118.700 0.153 0.000 2.520 232 N HA 0.498 5.239 4.740 0.001 0.000 0.273 232 N C -1.708 173.899 175.510 0.163 0.000 1.155 232 N CA -1.480 51.652 53.050 0.137 0.000 0.967 232 N CB 0.945 39.516 38.487 0.139 0.000 1.092 232 N HN -0.061 nan 8.380 nan 0.000 0.457 233 P HA 0.040 nan 4.420 nan 0.000 0.286 233 P C -1.253 175.877 177.300 -0.283 0.000 1.577 233 P CA 0.249 63.322 63.100 -0.045 0.000 0.805 233 P CB -0.576 31.100 31.700 -0.040 0.000 1.706 234 N N 0.285 118.759 118.700 -0.377 0.000 2.497 234 N HA -0.261 4.480 4.740 0.001 0.000 0.289 234 N C -0.111 175.333 175.510 -0.110 0.000 1.565 234 N CA 1.164 53.889 53.050 -0.542 0.000 0.887 234 N CB -0.942 36.584 38.487 -1.602 0.000 0.952 234 N HN 0.416 nan 8.380 nan 0.000 0.465 235 H N 1.796 120.815 119.070 -0.086 0.000 5.260 235 H HA 0.276 4.833 4.556 0.001 0.000 0.088 235 H C -1.251 174.071 175.328 -0.009 0.000 1.311 235 H CA 0.415 56.434 56.048 -0.048 0.000 0.628 235 H CB -0.130 29.601 29.762 -0.053 0.000 1.527 235 H HN 0.437 nan 8.280 nan 0.000 0.089 236 D N 0.762 121.163 120.400 0.002 0.000 2.349 236 D HA 0.534 5.175 4.640 0.001 0.000 0.232 236 D C -0.531 175.764 176.300 -0.008 0.000 1.071 236 D CA 1.196 55.155 54.000 -0.068 0.000 0.832 236 D CB 1.534 42.332 40.800 -0.003 0.000 1.086 236 D HN 0.898 nan 8.370 nan 0.000 0.504 237 G N 2.100 110.861 108.800 -0.064 0.000 2.525 237 G HA2 -0.103 3.858 3.960 0.001 0.000 0.685 237 G HA3 -0.103 3.858 3.960 0.001 0.000 0.685 237 G C -1.121 173.721 174.900 -0.096 0.000 1.285 237 G CA -1.206 43.842 45.100 -0.086 0.000 0.849 237 G HN 0.471 nan 8.290 nan 0.000 0.653 238 N N 0.978 119.536 118.700 -0.236 0.000 2.419 238 N HA 0.395 5.135 4.740 0.001 0.000 0.277 238 N C -0.588 174.993 175.510 0.117 0.000 1.006 238 N CA -0.708 52.143 53.050 -0.331 0.000 0.923 238 N CB 1.791 39.817 38.487 -0.769 0.000 1.140 238 N HN 0.598 nan 8.380 nan 0.000 0.488 239 D N 2.607 123.211 120.400 0.338 0.000 2.358 239 D HA -0.032 4.609 4.640 0.001 0.000 0.258 239 D C 0.835 177.384 176.300 0.415 0.000 1.223 239 D CA -0.302 53.928 54.000 0.384 0.000 0.886 239 D CB 0.914 41.935 40.800 0.368 0.000 1.120 239 D HN 0.403 nan 8.370 nan 0.000 0.482 240 L N 6.381 127.812 121.223 0.346 0.000 2.141 240 L HA -0.086 4.254 4.340 0.001 0.000 0.209 240 L C 1.681 178.568 176.870 0.029 0.000 1.094 240 L CA 1.456 56.353 54.840 0.095 0.000 0.763 240 L CB -0.724 41.245 42.059 -0.151 0.000 0.908 240 L HN 0.541 nan 8.230 nan 0.000 0.437 241 F N -0.456 119.466 119.950 -0.046 0.000 2.113 241 F HA -0.173 4.355 4.527 0.001 0.000 0.297 241 F C 1.972 177.687 175.800 -0.142 0.000 1.103 241 F CA 1.735 59.658 58.000 -0.128 0.000 1.248 241 F CB -0.321 38.581 39.000 -0.164 0.000 0.999 241 F HN 0.035 nan 8.300 nan 0.000 0.475 242 L N -0.277 120.859 121.223 -0.145 0.000 2.046 242 L HA -0.226 4.115 4.340 0.001 0.000 0.208 242 L C 2.385 179.216 176.870 -0.066 0.000 1.077 242 L CA 1.192 55.889 54.840 -0.238 0.000 0.747 242 L CB -0.910 41.142 42.059 -0.013 0.000 0.896 242 L HN 0.067 nan 8.230 nan 0.000 0.432 243 V N -0.056 119.958 119.914 0.166 0.000 2.358 243 V HA -0.249 3.872 4.120 0.001 0.000 0.246 243 V C 2.740 178.952 176.094 0.196 0.000 1.047 243 V CA 1.679 64.144 62.300 0.275 0.000 1.035 243 V CB -0.879 31.236 31.823 0.487 0.000 0.658 243 V HN 0.469 nan 8.190 nan 0.000 0.452 244 A N -0.114 122.764 122.820 0.097 0.000 1.902 244 A HA -0.158 4.163 4.320 0.001 0.000 0.217 244 A C 2.406 179.903 177.584 -0.145 0.000 1.181 244 A CA 2.019 54.078 52.037 0.037 0.000 0.623 244 A CB -0.682 18.276 19.000 -0.070 0.000 0.818 244 A HN 0.330 nan 8.150 nan 0.000 0.443 245 V N -0.424 119.299 119.914 -0.319 0.000 2.332 245 V HA -0.315 3.806 4.120 0.001 0.000 0.248 245 V C 2.458 178.627 176.094 0.125 0.000 1.055 245 V CA 2.585 64.733 62.300 -0.254 0.000 1.038 245 V CB -0.995 30.447 31.823 -0.636 0.000 0.651 245 V HN 0.885 nan 8.190 nan 0.000 0.450 246 H N 0.266 119.327 119.070 -0.016 0.000 2.293 246 H HA -0.142 4.414 4.556 0.001 0.000 0.300 246 H C 2.328 177.627 175.328 -0.049 0.000 1.082 246 H CA 1.978 58.041 56.048 0.026 0.000 1.308 246 H CB 0.120 29.904 29.762 0.037 0.000 1.375 246 H HN 0.333 nan 8.280 nan 0.000 0.495 247 E N 0.632 120.876 120.200 0.074 0.000 2.106 247 E HA -0.123 4.228 4.350 0.001 0.000 0.192 247 E C 2.532 179.048 176.600 -0.141 0.000 0.984 247 E CA 0.854 57.242 56.400 -0.019 0.000 0.806 247 E CB -0.260 29.336 29.700 -0.173 0.000 0.750 247 E HN 0.567 nan 8.360 nan 0.000 0.458 248 L N 0.321 121.436 121.223 -0.180 0.000 2.201 248 L HA -0.040 4.301 4.340 0.001 0.000 0.212 248 L C 2.410 179.030 176.870 -0.416 0.000 1.105 248 L CA 0.906 55.568 54.840 -0.296 0.000 0.775 248 L CB -0.689 41.080 42.059 -0.483 0.000 0.913 248 L HN 0.169 nan 8.230 nan 0.000 0.440 249 G N -0.775 107.774 108.800 -0.417 0.000 2.446 249 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 249 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 249 G C 1.368 176.023 174.900 -0.408 0.000 1.168 249 G CA 0.524 45.174 45.100 -0.750 0.000 0.771 249 G HN 0.360 nan 8.290 nan 0.000 0.551 250 H N 0.834 119.767 119.070 -0.228 0.000 2.353 250 H HA 0.019 4.576 4.556 0.002 0.000 0.300 250 H C 2.934 178.258 175.328 -0.007 0.000 1.090 250 H CA 1.159 57.153 56.048 -0.091 0.000 1.327 250 H CB -0.596 29.017 29.762 -0.247 0.000 1.383 250 H HN 0.386 nan 8.280 nan 0.000 0.508 251 A N 0.842 123.699 122.820 0.062 0.000 2.125 251 A HA -0.072 4.249 4.320 0.001 0.000 0.219 251 A C 2.389 180.145 177.584 0.288 0.000 1.156 251 A CA 0.934 53.063 52.037 0.154 0.000 0.671 251 A CB -0.576 18.494 19.000 0.117 0.000 0.794 251 A HN 0.315 nan 8.150 nan 0.000 0.459 252 L N -2.451 118.850 121.223 0.131 0.000 2.616 252 L HA 0.306 4.647 4.340 0.001 0.000 0.229 252 L C 1.531 178.489 176.870 0.146 0.000 1.110 252 L CA 0.575 55.552 54.840 0.228 0.000 0.884 252 L CB 0.276 42.346 42.059 0.018 0.000 1.115 252 L HN 0.528 nan 8.230 nan 0.000 0.481 253 G N 0.137 108.977 108.800 0.066 0.000 2.205 253 G HA2 -0.170 3.790 3.960 0.001 0.000 0.180 253 G HA3 -0.170 3.790 3.960 0.001 0.000 0.180 253 G C 0.051 174.897 174.900 -0.090 0.000 1.004 253 G CA -0.651 44.421 45.100 -0.047 0.000 0.670 253 G HN 0.083 nan 8.290 nan 0.000 0.496 254 L N 1.878 123.091 121.223 -0.017 0.000 2.380 254 L HA 0.433 4.774 4.340 0.001 0.000 0.273 254 L C 0.758 177.713 176.870 0.142 0.000 1.138 254 L CA -0.571 54.246 54.840 -0.039 0.000 0.832 254 L CB 0.669 42.639 42.059 -0.148 0.000 1.124 254 L HN 0.142 nan 8.230 nan 0.000 0.454 255 E N 1.299 121.548 120.200 0.080 0.000 2.322 255 E HA 0.231 4.581 4.350 0.001 0.000 0.257 255 E C -0.461 176.250 176.600 0.183 0.000 1.155 255 E CA -0.600 55.896 56.400 0.159 0.000 0.936 255 E CB 0.540 30.273 29.700 0.056 0.000 1.130 255 E HN 0.486 nan 8.360 nan 0.000 0.465 256 H N -0.137 119.060 119.070 0.212 0.000 2.790 256 H HA 0.065 4.622 4.556 0.001 0.000 0.358 256 H C 0.237 175.633 175.328 0.113 0.000 1.103 256 H CA 0.030 56.181 56.048 0.171 0.000 1.426 256 H CB 0.817 30.698 29.762 0.198 0.000 1.424 256 H HN 0.160 nan 8.280 nan 0.000 0.599 257 S N 0.795 116.638 115.700 0.239 0.000 2.525 257 S HA 0.090 4.561 4.470 0.001 0.000 0.290 257 S C 0.579 175.258 174.600 0.131 0.000 1.152 257 S CA -0.887 57.403 58.200 0.150 0.000 1.072 257 S CB 0.559 63.834 63.200 0.125 0.000 1.027 257 S HN 0.693 nan 8.310 nan 0.000 0.500 258 N N 2.167 120.927 118.700 0.101 0.000 2.521 258 N HA 0.021 4.762 4.740 0.001 0.000 0.188 258 N C -0.578 174.974 175.510 0.070 0.000 1.146 258 N CA 0.075 53.176 53.050 0.086 0.000 0.893 258 N CB 0.158 38.686 38.487 0.067 0.000 0.975 258 N HN 0.512 nan 8.380 nan 0.000 0.451 259 D N 1.244 121.686 120.400 0.070 0.000 2.339 259 D HA 0.079 4.720 4.640 0.001 0.000 0.241 259 D C -1.558 174.778 176.300 0.060 0.000 1.183 259 D CA -2.419 51.614 54.000 0.056 0.000 0.859 259 D CB 1.283 42.115 40.800 0.052 0.000 1.067 259 D HN 0.069 nan 8.370 nan 0.000 0.484 260 P HA -0.091 nan 4.420 nan 0.000 0.225 260 P C 0.989 178.312 177.300 0.038 0.000 1.148 260 P CA 0.877 64.005 63.100 0.046 0.000 0.779 260 P CB -0.016 31.696 31.700 0.021 0.000 0.780 261 T N -3.917 110.656 114.554 0.032 0.000 3.107 261 T HA 0.403 4.754 4.350 0.001 0.000 0.249 261 T C 0.958 175.678 174.700 0.033 0.000 1.096 261 T CA -0.207 61.907 62.100 0.024 0.000 1.012 261 T CB -0.394 68.481 68.868 0.012 0.000 0.977 261 T HN 0.045 nan 8.240 nan 0.000 0.527 262 A N 1.128 123.982 122.820 0.055 0.000 2.351 262 A HA 0.609 4.930 4.320 0.001 0.000 0.257 262 A C 1.300 178.947 177.584 0.106 0.000 1.087 262 A CA -0.682 51.402 52.037 0.077 0.000 0.798 262 A CB -0.029 19.028 19.000 0.095 0.000 1.033 262 A HN 0.423 nan 8.150 nan 0.000 0.488 263 I N 0.855 121.505 120.570 0.133 0.000 2.756 263 I HA -0.130 4.041 4.170 0.001 0.000 0.262 263 I C 0.937 177.238 176.117 0.307 0.000 1.225 263 I CA 0.944 62.353 61.300 0.181 0.000 1.472 263 I CB 0.078 38.190 38.000 0.186 0.000 1.094 263 I HN 0.545 nan 8.210 nan 0.000 0.454 264 M N 0.630 120.371 119.600 0.236 0.000 2.563 264 M HA 0.180 4.660 4.480 0.001 0.000 0.231 264 M C 0.975 177.432 176.300 0.261 0.000 1.136 264 M CA -0.064 55.357 55.300 0.202 0.000 1.026 264 M CB -1.367 31.284 32.600 0.085 0.000 1.597 264 M HN 0.072 nan 8.290 nan 0.000 0.495 265 A N 2.049 124.983 122.820 0.191 0.000 2.466 265 A HA 0.269 4.589 4.320 0.001 0.000 0.238 265 A C -1.304 176.264 177.584 -0.027 0.000 1.074 265 A CA -0.684 51.416 52.037 0.106 0.000 0.774 265 A CB -0.374 18.694 19.000 0.113 0.000 1.015 265 A HN 0.202 nan 8.150 nan 0.000 0.498 266 P HA 0.127 nan 4.420 nan 0.000 0.245 266 P C -0.505 176.517 177.300 -0.463 0.000 1.212 266 P CA 0.709 63.451 63.100 -0.597 0.000 0.774 266 P CB -0.049 31.313 31.700 -0.564 0.000 0.999 267 F N -0.897 118.976 119.950 -0.127 0.000 2.482 267 F HA 0.327 4.855 4.527 0.002 0.000 0.331 267 F C 0.538 176.318 175.800 -0.034 0.000 1.115 267 F CA -1.500 56.474 58.000 -0.043 0.000 0.955 267 F CB 0.981 39.974 39.000 -0.012 0.000 1.136 267 F HN -0.227 nan 8.300 nan 0.000 0.452 268 Y N 4.752 125.104 120.300 0.088 0.000 2.717 268 Y HA 0.209 4.760 4.550 0.001 0.000 0.330 268 Y C -0.182 175.779 175.900 0.102 0.000 1.217 268 Y CA -0.144 57.987 58.100 0.051 0.000 1.506 268 Y CB 0.269 38.755 38.460 0.043 0.000 1.268 268 Y HN 0.616 nan 8.280 nan 0.000 0.561 269 Q N 5.549 124.950 119.800 -0.664 0.000 2.340 269 Q HA 0.259 4.599 4.340 0.001 0.000 0.276 269 Q C -1.894 173.779 176.000 -0.545 0.000 1.048 269 Q CA -1.151 54.405 55.803 -0.411 0.000 0.832 269 Q CB 1.543 30.204 28.738 -0.129 0.000 1.373 269 Q HN 0.754 nan 8.270 nan 0.000 0.409 270 Y N 2.967 123.068 120.300 -0.332 0.000 2.497 270 Y HA 0.395 4.946 4.550 0.001 0.000 0.334 270 Y C -0.666 175.201 175.900 -0.054 0.000 1.199 270 Y CA 0.561 58.573 58.100 -0.147 0.000 1.425 270 Y CB 0.784 39.249 38.460 0.007 0.000 1.291 270 Y HN 0.714 nan 8.280 nan 0.000 0.562 271 M N 4.889 124.044 119.600 -0.741 0.000 2.520 271 M HA 0.210 4.691 4.480 0.001 0.000 0.283 271 M C -1.139 174.817 176.300 -0.574 0.000 1.237 271 M CA -1.197 53.890 55.300 -0.355 0.000 0.885 271 M CB 2.183 34.760 32.600 -0.039 0.000 1.727 271 M HN 0.589 nan 8.290 nan 0.000 0.468 272 E N 1.367 121.503 120.200 -0.107 0.000 2.366 272 E HA 0.058 4.408 4.350 0.001 0.000 0.266 272 E C 0.361 177.031 176.600 0.116 0.000 1.015 272 E CA 0.257 56.676 56.400 0.032 0.000 0.906 272 E CB 0.427 30.189 29.700 0.103 0.000 0.979 272 E HN 0.803 nan 8.360 nan 0.000 0.443 273 T N -0.503 114.090 114.554 0.065 0.000 3.023 273 T HA 0.014 4.365 4.350 0.001 0.000 0.253 273 T C 0.764 175.454 174.700 -0.015 0.000 1.038 273 T CA 0.030 62.167 62.100 0.063 0.000 0.962 273 T CB 0.131 68.943 68.868 -0.093 0.000 1.018 273 T HN 0.259 nan 8.240 nan 0.000 0.521 274 D N 2.727 123.141 120.400 0.024 0.000 2.108 274 D HA -0.097 4.544 4.640 0.001 0.000 0.190 274 D C 0.709 177.012 176.300 0.005 0.000 0.995 274 D CA 1.134 55.135 54.000 0.002 0.000 0.834 274 D CB -0.115 40.702 40.800 0.028 0.000 0.967 274 D HN 0.365 nan 8.370 nan 0.000 0.446 275 N N 0.228 118.950 118.700 0.037 0.000 2.699 275 N HA 0.052 4.793 4.740 0.001 0.000 0.317 275 N C -0.618 174.926 175.510 0.057 0.000 1.661 275 N CA -0.325 52.744 53.050 0.032 0.000 0.979 275 N CB -0.074 38.419 38.487 0.010 0.000 1.329 275 N HN 0.022 nan 8.380 nan 0.000 0.497 276 F N 2.190 122.119 119.950 -0.035 0.000 2.593 276 F HA -0.066 4.462 4.527 0.002 0.000 0.393 276 F C 0.345 176.142 175.800 -0.006 0.000 1.037 276 F CA 0.284 58.287 58.000 0.006 0.000 1.195 276 F CB 0.385 39.452 39.000 0.112 0.000 1.034 276 F HN -0.092 nan 8.300 nan 0.000 0.552 277 K N 7.003 126.935 120.400 -0.781 0.000 2.244 277 K HA 0.377 4.698 4.320 0.001 0.000 0.260 277 K C -1.194 174.798 176.600 -1.012 0.000 0.951 277 K CA -1.263 54.635 56.287 -0.648 0.000 0.826 277 K CB 1.977 34.272 32.500 -0.341 0.000 1.108 277 K HN 0.455 nan 8.250 nan 0.000 0.433 278 L N 4.811 125.643 121.223 -0.650 0.000 2.462 278 L HA 0.168 4.509 4.340 0.001 0.000 0.272 278 L C -2.273 174.436 176.870 -0.267 0.000 1.166 278 L CA -1.493 53.081 54.840 -0.443 0.000 0.880 278 L CB -0.148 41.765 42.059 -0.243 0.000 1.142 278 L HN 0.446 nan 8.230 nan 0.000 0.473 279 P HA 0.042 nan 4.420 nan 0.000 0.265 279 P C 0.225 177.503 177.300 -0.038 0.000 1.187 279 P CA 0.182 63.228 63.100 -0.090 0.000 0.766 279 P CB 0.514 32.194 31.700 -0.034 0.000 0.820 280 N N 1.986 120.671 118.700 -0.025 0.000 2.149 280 N HA -0.222 4.519 4.740 0.001 0.000 0.188 280 N C 1.322 176.851 175.510 0.033 0.000 1.019 280 N CA 1.676 54.728 53.050 0.002 0.000 0.857 280 N CB -0.475 38.012 38.487 -0.000 0.000 0.997 280 N HN 0.471 nan 8.380 nan 0.000 0.426 281 D N -0.470 119.953 120.400 0.039 0.000 2.149 281 D HA -0.141 4.500 4.640 0.001 0.000 0.198 281 D C 1.110 177.466 176.300 0.092 0.000 0.990 281 D CA 1.231 55.266 54.000 0.059 0.000 0.839 281 D CB -0.047 40.788 40.800 0.058 0.000 0.948 281 D HN 0.300 nan 8.370 nan 0.000 0.460 282 D N -0.284 120.185 120.400 0.114 0.000 2.162 282 D HA -0.109 4.532 4.640 0.001 0.000 0.203 282 D C 2.150 178.598 176.300 0.247 0.000 0.967 282 D CA 0.296 54.422 54.000 0.210 0.000 0.840 282 D CB -0.239 40.702 40.800 0.236 0.000 0.972 282 D HN 0.242 nan 8.370 nan 0.000 0.482 283 L N 1.316 122.630 121.223 0.151 0.000 1.989 283 L HA -0.211 4.130 4.340 0.001 0.000 0.211 283 L C 2.404 179.359 176.870 0.142 0.000 1.071 283 L CA 1.822 56.749 54.840 0.146 0.000 0.749 283 L CB -0.658 41.442 42.059 0.069 0.000 0.890 283 L HN -0.055 nan 8.230 nan 0.000 0.431 284 Q N -1.018 118.842 119.800 0.100 0.000 2.084 284 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 284 Q C 2.014 178.064 176.000 0.084 0.000 0.978 284 Q CA 1.683 57.533 55.803 0.079 0.000 0.844 284 Q CB -0.449 28.322 28.738 0.054 0.000 0.898 284 Q HN 0.648 nan 8.270 nan 0.000 0.426 285 G N 0.744 109.603 108.800 0.098 0.000 2.408 285 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 285 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 285 G C 1.313 176.257 174.900 0.074 0.000 1.150 285 G CA 0.690 45.832 45.100 0.070 0.000 0.776 285 G HN 0.399 nan 8.290 nan 0.000 0.542 286 I N 0.356 121.019 120.570 0.154 0.000 2.353 286 I HA -0.026 4.145 4.170 0.001 0.000 0.248 286 I C 2.719 178.965 176.117 0.217 0.000 1.119 286 I CA 1.091 62.509 61.300 0.197 0.000 1.417 286 I CB -0.109 38.087 38.000 0.326 0.000 1.078 286 I HN 0.190 nan 8.210 nan 0.000 0.421 287 Q N -0.085 119.824 119.800 0.181 0.000 2.291 287 Q HA -0.225 4.116 4.340 0.001 0.000 0.205 287 Q C 2.077 178.124 176.000 0.077 0.000 0.970 287 Q CA 1.017 56.907 55.803 0.145 0.000 0.876 287 Q CB -0.144 28.668 28.738 0.123 0.000 0.935 287 Q HN 0.481 nan 8.270 nan 0.000 0.455 288 K N 1.052 121.477 120.400 0.041 0.000 2.097 288 K HA -0.110 4.211 4.320 0.001 0.000 0.205 288 K C 1.766 178.322 176.600 -0.072 0.000 1.050 288 K CA 0.877 57.158 56.287 -0.010 0.000 0.938 288 K CB 0.113 32.603 32.500 -0.018 0.000 0.718 288 K HN 0.144 nan 8.250 nan 0.000 0.442 289 I N -0.534 119.960 120.570 -0.127 0.000 2.277 289 I HA -0.182 3.988 4.170 0.001 0.000 0.243 289 I C 1.217 177.056 176.117 -0.464 0.000 1.094 289 I CA 0.996 62.077 61.300 -0.365 0.000 1.393 289 I CB 0.048 37.703 38.000 -0.574 0.000 1.078 289 I HN 0.130 nan 8.210 nan 0.000 0.417 290 Y N 0.501 120.817 120.300 0.027 0.000 2.445 290 Y HA 0.447 4.998 4.550 0.001 0.000 0.247 290 Y C 1.220 177.145 175.900 0.043 0.000 1.129 290 Y CA 0.120 58.243 58.100 0.040 0.000 1.251 290 Y CB 0.137 38.633 38.460 0.060 0.000 1.176 290 Y HN 0.176 nan 8.280 nan 0.000 0.522 291 G N 0.929 109.823 108.800 0.157 0.000 2.828 291 G HA2 -0.209 3.752 3.960 0.001 0.000 0.463 291 G HA3 -0.209 3.752 3.960 0.001 0.000 0.463 291 G C -2.756 172.224 174.900 0.132 0.000 1.394 291 G CA -1.192 43.978 45.100 0.115 0.000 0.862 291 G HN 0.016 nan 8.290 nan 0.000 0.540 292 P HA 0.000 nan 4.420 nan 0.000 0.216 292 P CA 0.000 63.155 63.100 0.092 0.000 0.800 292 P CB 0.000 31.740 31.700 0.067 0.000 0.726