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 1ros_1_B DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G C 0.000 174.834 174.900 -0.109 0.000 0.946 106 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 107 P HA 0.640 nan 4.420 nan 0.000 0.271 107 P C -0.916 176.273 177.300 -0.185 0.000 1.218 107 P CA -0.251 62.751 63.100 -0.162 0.000 0.780 107 P CB 2.116 33.700 31.700 -0.194 0.000 0.901 108 V N 1.917 121.718 119.914 -0.188 0.000 3.114 108 V HA 0.473 4.593 4.120 0.000 0.000 0.308 108 V C -1.573 174.485 176.094 -0.059 0.000 1.168 108 V CA -0.980 61.237 62.300 -0.137 0.000 1.015 108 V CB 1.700 33.395 31.823 -0.214 0.000 1.050 108 V HN 0.573 nan 8.190 nan 0.000 0.433 109 W N 3.789 125.259 121.300 0.284 0.000 2.272 109 W HA 0.502 5.162 4.660 0.000 0.000 0.318 109 W C 1.039 177.693 176.519 0.226 0.000 1.255 109 W CA -0.469 57.024 57.345 0.246 0.000 1.200 109 W CB 0.698 30.320 29.460 0.271 0.000 1.170 109 W HN 0.358 nan 8.180 nan 0.000 0.549 110 R N 3.619 124.332 120.500 0.356 0.000 3.351 110 R HA 0.127 4.467 4.340 0.000 0.000 0.296 110 R C -0.340 176.054 176.300 0.157 0.000 1.427 110 R CA -0.077 56.142 56.100 0.199 0.000 1.257 110 R CB -0.465 29.901 30.300 0.109 0.000 1.378 110 R HN 0.517 nan 8.270 nan 0.000 0.610 111 K N -1.956 118.575 120.400 0.218 0.000 2.615 111 K HA 0.296 4.616 4.320 0.000 0.000 0.291 111 K C -0.508 176.209 176.600 0.195 0.000 1.017 111 K CA -0.999 55.348 56.287 0.100 0.000 0.882 111 K CB 0.953 33.532 32.500 0.130 0.000 1.522 111 K HN -0.150 nan 8.250 nan 0.000 0.412 112 H N -0.622 118.501 119.070 0.087 0.000 2.740 112 H HA 0.218 4.774 4.556 0.000 0.000 0.265 112 H C -0.616 174.520 175.328 -0.320 0.000 0.978 112 H CA 0.023 56.004 56.048 -0.112 0.000 1.198 112 H CB 0.137 29.820 29.762 -0.133 0.000 1.467 112 H HN 0.391 nan 8.280 nan 0.000 0.511 113 Y N 1.086 121.359 120.300 -0.045 0.000 2.404 113 Y HA 0.365 4.915 4.550 0.000 0.000 0.344 113 Y C 0.160 175.954 175.900 -0.177 0.000 0.970 113 Y CA -0.314 57.711 58.100 -0.126 0.000 1.180 113 Y CB 0.607 39.022 38.460 -0.075 0.000 1.138 113 Y HN -0.108 nan 8.280 nan 0.000 0.510 114 I N 3.098 123.561 120.570 -0.178 0.000 2.530 114 I HA 0.462 4.632 4.170 0.000 0.000 0.297 114 I C -0.160 175.925 176.117 -0.053 0.000 1.011 114 I CA -0.812 60.369 61.300 -0.198 0.000 1.107 114 I CB 2.281 40.108 38.000 -0.289 0.000 1.285 114 I HN 0.494 nan 8.210 nan 0.000 0.436 115 T N 1.933 116.433 114.554 -0.090 0.000 2.888 115 T HA 0.711 5.061 4.350 0.000 0.000 0.284 115 T C -0.850 173.843 174.700 -0.013 0.000 1.017 115 T CA -0.662 61.403 62.100 -0.058 0.000 1.022 115 T CB 1.636 70.455 68.868 -0.081 0.000 1.013 115 T HN 0.532 nan 8.240 nan 0.000 0.465 116 Y N -0.289 119.905 120.300 -0.176 0.000 2.581 116 Y HA 0.843 5.393 4.550 0.000 0.000 0.345 116 Y C -0.726 175.139 175.900 -0.058 0.000 1.036 116 Y CA -1.550 56.474 58.100 -0.128 0.000 1.042 116 Y CB 1.827 40.126 38.460 -0.268 0.000 1.289 116 Y HN 1.004 nan 8.280 nan 0.000 0.471 117 R N 3.191 123.747 120.500 0.094 0.000 2.584 117 R HA 0.595 4.935 4.340 0.000 0.000 0.276 117 R C -2.080 174.294 176.300 0.123 0.000 1.046 117 R CA -0.743 55.364 56.100 0.012 0.000 0.906 117 R CB 1.648 31.945 30.300 -0.005 0.000 1.215 117 R HN 0.964 nan 8.270 nan 0.000 0.449 118 I N 5.029 125.646 120.570 0.080 0.000 2.291 118 I HA 0.084 4.254 4.170 0.000 0.000 0.292 118 I C 0.872 176.952 176.117 -0.063 0.000 1.064 118 I CA -0.569 60.727 61.300 -0.006 0.000 1.269 118 I CB 1.220 39.142 38.000 -0.130 0.000 1.418 118 I HN 0.655 nan 8.210 nan 0.000 0.485 119 N N 4.941 123.633 118.700 -0.014 0.000 2.120 119 N HA -0.100 4.640 4.740 0.000 0.000 0.188 119 N C 0.258 175.767 175.510 -0.001 0.000 1.024 119 N CA 1.184 54.241 53.050 0.011 0.000 0.852 119 N CB -0.029 38.481 38.487 0.038 0.000 1.003 119 N HN 0.716 nan 8.380 nan 0.000 0.424 120 N N -1.389 117.280 118.700 -0.050 0.000 2.825 120 N HA 0.130 4.870 4.740 0.000 0.000 0.253 120 N C -1.813 173.606 175.510 -0.152 0.000 1.426 120 N CA -0.505 52.544 53.050 -0.002 0.000 0.851 120 N CB 0.669 39.212 38.487 0.092 0.000 1.470 120 N HN -0.126 nan 8.380 nan 0.000 0.517 121 Y N -0.631 119.676 120.300 0.011 0.000 2.409 121 Y HA 0.398 4.948 4.550 0.000 0.000 0.343 121 Y C 0.898 176.545 175.900 -0.420 0.000 0.973 121 Y CA -0.766 57.201 58.100 -0.222 0.000 1.064 121 Y CB 2.092 40.464 38.460 -0.147 0.000 1.207 121 Y HN 0.581 nan 8.280 nan 0.000 0.452 122 T N 4.763 118.809 114.554 -0.846 0.000 2.930 122 T HA 0.100 4.450 4.350 0.000 0.000 0.306 122 T C -1.394 173.160 174.700 -0.243 0.000 1.045 122 T CA -1.508 60.242 62.100 -0.584 0.000 1.134 122 T CB 0.695 69.085 68.868 -0.797 0.000 0.961 122 T HN 0.532 nan 8.240 nan 0.000 0.545 123 P HA 0.055 nan 4.420 nan 0.000 0.233 123 P C 0.519 177.808 177.300 -0.018 0.000 1.167 123 P CA 0.435 63.516 63.100 -0.031 0.000 0.770 123 P CB 0.281 31.991 31.700 0.018 0.000 0.837 124 D N -0.127 120.241 120.400 -0.052 0.000 2.178 124 D HA -0.031 4.609 4.640 0.000 0.000 0.201 124 D C 1.224 177.421 176.300 -0.172 0.000 0.980 124 D CA 1.255 55.180 54.000 -0.125 0.000 0.842 124 D CB -0.129 40.461 40.800 -0.349 0.000 0.948 124 D HN 0.313 nan 8.370 nan 0.000 0.472 125 M N -0.231 119.284 119.600 -0.142 0.000 2.727 125 M HA 0.265 4.745 4.480 0.000 0.000 0.300 125 M C -0.263 175.995 176.300 -0.070 0.000 1.246 125 M CA -0.894 54.347 55.300 -0.098 0.000 0.835 125 M CB 1.928 34.471 32.600 -0.094 0.000 1.755 125 M HN -0.344 nan 8.290 nan 0.000 0.473 126 N N 1.153 119.824 118.700 -0.048 0.000 2.530 126 N HA 0.122 4.862 4.740 0.000 0.000 0.273 126 N C 0.527 175.988 175.510 -0.081 0.000 1.173 126 N CA 0.057 53.072 53.050 -0.060 0.000 0.967 126 N CB 1.227 39.689 38.487 -0.042 0.000 1.109 126 N HN 0.617 nan 8.380 nan 0.000 0.453 127 R N 1.926 122.329 120.500 -0.162 0.000 2.119 127 R HA -0.207 4.133 4.340 0.000 0.000 0.246 127 R C 1.699 177.910 176.300 -0.148 0.000 1.146 127 R CA 1.697 57.610 56.100 -0.311 0.000 0.962 127 R CB 0.066 30.031 30.300 -0.558 0.000 0.863 127 R HN 0.671 nan 8.270 nan 0.000 0.442 128 E N 0.200 120.346 120.200 -0.090 0.000 2.106 128 E HA -0.214 4.136 4.350 0.000 0.000 0.192 128 E C 0.969 177.603 176.600 0.057 0.000 0.984 128 E CA 1.436 57.826 56.400 -0.017 0.000 0.806 128 E CB -0.342 29.333 29.700 -0.042 0.000 0.750 128 E HN 0.425 nan 8.360 nan 0.000 0.458 129 D N 1.145 121.570 120.400 0.041 0.000 2.178 129 D HA -0.065 4.575 4.640 0.000 0.000 0.202 129 D C 2.239 178.617 176.300 0.130 0.000 0.974 129 D CA 0.877 54.931 54.000 0.090 0.000 0.841 129 D CB 0.004 40.829 40.800 0.043 0.000 0.953 129 D HN 0.106 nan 8.370 nan 0.000 0.478 130 V N 1.621 121.605 119.914 0.118 0.000 2.307 130 V HA -0.188 3.932 4.120 0.000 0.000 0.245 130 V C 1.939 178.169 176.094 0.226 0.000 1.045 130 V CA 1.582 63.978 62.300 0.159 0.000 1.024 130 V CB -0.322 31.654 31.823 0.254 0.000 0.651 130 V HN 0.041 nan 8.190 nan 0.000 0.449 131 D N -0.999 119.577 120.400 0.292 0.000 2.117 131 D HA -0.196 4.444 4.640 0.000 0.000 0.197 131 D C 1.957 178.421 176.300 0.273 0.000 0.987 131 D CA 1.471 55.653 54.000 0.304 0.000 0.829 131 D CB -0.260 40.701 40.800 0.270 0.000 0.961 131 D HN 0.518 nan 8.370 nan 0.000 0.460 132 Y N 1.703 122.062 120.300 0.098 0.000 2.145 132 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 132 Y C 2.303 178.239 175.900 0.061 0.000 1.145 132 Y CA 1.456 59.594 58.100 0.064 0.000 1.148 132 Y CB -0.642 37.828 38.460 0.017 0.000 0.981 132 Y HN -0.054 nan 8.280 nan 0.000 0.507 133 A N 0.388 123.241 122.820 0.055 0.000 1.908 133 A HA -0.201 4.119 4.320 0.000 0.000 0.218 133 A C 2.184 179.787 177.584 0.030 0.000 1.181 133 A CA 2.079 54.120 52.037 0.006 0.000 0.627 133 A CB -0.979 18.058 19.000 0.061 0.000 0.818 133 A HN 0.470 nan 8.150 nan 0.000 0.445 134 I N -0.728 119.856 120.570 0.023 0.000 2.202 134 I HA -0.165 4.005 4.170 0.000 0.000 0.242 134 I C 2.520 178.674 176.117 0.061 0.000 1.091 134 I CA 1.567 62.862 61.300 -0.008 0.000 1.368 134 I CB -1.372 36.669 38.000 0.069 0.000 1.058 134 I HN 0.387 nan 8.210 nan 0.000 0.410 135 R N 0.959 121.540 120.500 0.135 0.000 2.083 135 R HA -0.183 4.157 4.340 0.000 0.000 0.237 135 R C 2.329 178.676 176.300 0.079 0.000 1.137 135 R CA 1.397 57.602 56.100 0.176 0.000 0.951 135 R CB 0.070 30.484 30.300 0.190 0.000 0.851 135 R HN 0.212 nan 8.270 nan 0.000 0.434 136 K N 0.010 120.361 120.400 -0.080 0.000 2.057 136 K HA -0.101 4.219 4.320 0.000 0.000 0.207 136 K C 2.008 178.716 176.600 0.181 0.000 1.049 136 K CA 1.455 57.691 56.287 -0.085 0.000 0.931 136 K CB -0.540 31.698 32.500 -0.437 0.000 0.714 136 K HN 0.234 nan 8.250 nan 0.000 0.440 137 A N 0.741 123.658 122.820 0.162 0.000 1.908 137 A HA -0.142 4.178 4.320 0.000 0.000 0.218 137 A C 2.212 179.699 177.584 -0.161 0.000 1.181 137 A CA 1.386 53.355 52.037 -0.113 0.000 0.627 137 A CB -0.839 17.952 19.000 -0.348 0.000 0.818 137 A HN 0.227 nan 8.150 nan 0.000 0.445 138 F N -0.119 119.727 119.950 -0.173 0.000 2.134 138 F HA -0.192 4.335 4.527 0.000 0.000 0.299 138 F C 2.784 178.592 175.800 0.014 0.000 1.097 138 F CA 1.490 59.307 58.000 -0.305 0.000 1.264 138 F CB -0.083 38.536 39.000 -0.634 0.000 1.001 138 F HN 0.184 nan 8.300 nan 0.000 0.479 139 Q N 0.031 119.974 119.800 0.238 0.000 2.226 139 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 139 Q C 2.573 178.657 176.000 0.140 0.000 0.975 139 Q CA 0.934 56.865 55.803 0.213 0.000 0.866 139 Q CB -0.908 27.912 28.738 0.136 0.000 0.915 139 Q HN 0.317 nan 8.270 nan 0.000 0.440 140 V N -0.518 119.425 119.914 0.049 0.000 2.287 140 V HA -0.255 3.866 4.120 0.000 0.000 0.248 140 V C 1.787 177.779 176.094 -0.171 0.000 1.053 140 V CA 1.940 64.172 62.300 -0.114 0.000 1.027 140 V CB -0.567 31.079 31.823 -0.295 0.000 0.646 140 V HN 0.422 nan 8.190 nan 0.000 0.447 141 W N 0.163 121.536 121.300 0.122 0.000 2.453 141 W HA -0.088 4.572 4.660 0.000 0.000 0.289 141 W C 2.863 179.494 176.519 0.187 0.000 1.215 141 W CA 1.027 58.460 57.345 0.147 0.000 1.297 141 W CB -0.577 28.973 29.460 0.151 0.000 1.113 141 W HN 0.315 nan 8.180 nan 0.000 0.551 142 S N 0.168 116.164 115.700 0.493 0.000 2.402 142 S HA -0.173 4.297 4.470 0.000 0.000 0.229 142 S C 1.586 176.260 174.600 0.124 0.000 1.021 142 S CA 1.189 59.545 58.200 0.259 0.000 0.974 142 S CB -0.699 62.661 63.200 0.266 0.000 0.800 142 S HN 0.210 nan 8.310 nan 0.000 0.484 143 N N 1.815 120.589 118.700 0.123 0.000 2.364 143 N HA -0.045 4.696 4.740 0.000 0.000 0.183 143 N C 1.431 176.968 175.510 0.046 0.000 1.022 143 N CA 1.534 54.620 53.050 0.060 0.000 0.883 143 N CB -0.167 38.343 38.487 0.037 0.000 0.965 143 N HN 0.683 nan 8.380 nan 0.000 0.438 144 V N -2.829 117.131 119.914 0.077 0.000 3.176 144 V HA 0.376 4.496 4.120 0.000 0.000 0.332 144 V C 0.364 176.510 176.094 0.087 0.000 1.414 144 V CA -0.091 62.253 62.300 0.072 0.000 1.133 144 V CB -0.120 31.750 31.823 0.078 0.000 1.088 144 V HN 0.162 nan 8.190 nan 0.000 0.473 145 T N -3.875 110.712 114.554 0.056 0.000 2.787 145 T HA 0.612 4.962 4.350 0.000 0.000 0.297 145 T C -2.918 171.715 174.700 -0.111 0.000 1.221 145 T CA -1.060 61.040 62.100 -0.001 0.000 1.006 145 T CB 1.571 70.446 68.868 0.012 0.000 1.328 145 T HN -0.035 nan 8.240 nan 0.000 0.509 146 P HA 0.325 nan 4.420 nan 0.000 0.249 146 P C 0.058 177.088 177.300 -0.450 0.000 1.229 146 P CA -0.131 62.773 63.100 -0.326 0.000 0.788 146 P CB -0.077 31.362 31.700 -0.435 0.000 1.072 147 L N 0.606 121.544 121.223 -0.475 0.000 2.490 147 L HA 0.087 4.427 4.340 0.000 0.000 0.274 147 L C 0.785 177.233 176.870 -0.703 0.000 1.201 147 L CA 0.377 54.835 54.840 -0.637 0.000 0.869 147 L CB 0.178 41.797 42.059 -0.734 0.000 1.123 147 L HN -0.122 nan 8.230 nan 0.000 0.484 148 K N 4.262 124.166 120.400 -0.826 0.000 2.413 148 K HA 0.482 4.802 4.320 0.000 0.000 0.257 148 K C -1.129 175.087 176.600 -0.641 0.000 0.946 148 K CA -0.433 55.470 56.287 -0.640 0.000 0.823 148 K CB 1.771 33.868 32.500 -0.672 0.000 1.109 148 K HN 0.166 nan 8.250 nan 0.000 0.427 149 F N 0.634 120.527 119.950 -0.095 0.000 2.427 149 F HA 0.334 4.861 4.527 0.000 0.000 0.346 149 F C 0.539 176.311 175.800 -0.048 0.000 1.120 149 F CA -0.498 57.437 58.000 -0.108 0.000 1.033 149 F CB 1.835 40.717 39.000 -0.196 0.000 1.126 149 F HN 0.211 nan 8.300 nan 0.000 0.462 150 S N 2.712 118.469 115.700 0.094 0.000 2.502 150 S HA 0.404 4.874 4.470 0.000 0.000 0.304 150 S C -0.631 173.797 174.600 -0.287 0.000 1.097 150 S CA -1.016 57.166 58.200 -0.030 0.000 1.045 150 S CB 1.639 64.826 63.200 -0.022 0.000 1.019 150 S HN 0.555 nan 8.310 nan 0.000 0.481 151 K N 3.796 123.926 120.400 -0.449 0.000 2.201 151 K HA 0.556 4.876 4.320 0.000 0.000 0.278 151 K C -0.595 175.761 176.600 -0.406 0.000 1.027 151 K CA -0.585 55.181 56.287 -0.868 0.000 0.909 151 K CB 0.354 32.387 32.500 -0.778 0.000 1.062 151 K HN 0.743 nan 8.250 nan 0.000 0.465 152 I N 1.796 122.152 120.570 -0.356 0.000 2.509 152 I HA 0.337 4.507 4.170 0.000 0.000 0.293 152 I C 0.161 176.208 176.117 -0.116 0.000 1.020 152 I CA -0.969 60.228 61.300 -0.173 0.000 1.088 152 I CB 2.002 39.928 38.000 -0.123 0.000 1.267 152 I HN 0.585 nan 8.210 nan 0.000 0.430 153 N N 3.007 121.672 118.700 -0.059 0.000 2.290 153 N HA -0.012 4.728 4.740 0.000 0.000 0.179 153 N C 0.667 176.177 175.510 0.000 0.000 1.016 153 N CA 1.216 54.258 53.050 -0.013 0.000 0.871 153 N CB 0.106 38.595 38.487 0.004 0.000 0.987 153 N HN 0.891 nan 8.380 nan 0.000 0.431 154 T N -2.697 111.851 114.554 -0.010 0.000 2.916 154 T HA 0.684 5.034 4.350 0.000 0.000 0.292 154 T C 0.305 175.000 174.700 -0.009 0.000 1.064 154 T CA -0.230 61.870 62.100 -0.001 0.000 1.011 154 T CB 2.730 71.600 68.868 0.003 0.000 1.152 154 T HN 0.375 nan 8.240 nan 0.000 0.510 155 G N 1.344 110.144 108.800 -0.001 0.000 2.746 155 G HA2 0.140 4.100 3.960 0.000 0.000 0.685 155 G HA3 0.140 4.100 3.960 0.000 0.000 0.685 155 G C -0.378 174.522 174.900 -0.000 0.000 1.350 155 G CA -0.410 44.688 45.100 -0.003 0.000 0.837 155 G HN 1.100 nan 8.290 nan 0.000 0.564 156 M N 0.955 120.558 119.600 0.004 0.000 2.243 156 M HA 0.620 5.101 4.480 0.000 0.000 0.341 156 M C 0.482 176.785 176.300 0.005 0.000 1.130 156 M CA 0.616 55.924 55.300 0.013 0.000 1.162 156 M CB 0.554 33.166 32.600 0.020 0.000 1.497 156 M HN 2.096 nan 8.290 nan 0.000 0.456 157 A N 3.951 126.782 122.820 0.017 0.000 2.469 157 A HA 0.502 4.822 4.320 0.000 0.000 0.299 157 A C 0.306 177.909 177.584 0.032 0.000 1.098 157 A CA -0.672 51.368 52.037 0.005 0.000 0.737 157 A CB 1.052 20.051 19.000 -0.001 0.000 1.312 157 A HN 0.855 nan 8.150 nan 0.000 0.414 158 D N 0.127 120.516 120.400 -0.018 0.000 2.097 158 D HA -0.034 4.606 4.640 0.000 0.000 0.195 158 D C 0.233 176.598 176.300 0.107 0.000 0.989 158 D CA 1.798 55.771 54.000 -0.044 0.000 0.827 158 D CB 0.089 40.623 40.800 -0.443 0.000 0.966 158 D HN 0.506 nan 8.370 nan 0.000 0.456 159 I N 1.634 122.272 120.570 0.114 0.000 2.355 159 I HA 0.123 4.294 4.170 0.000 0.000 0.288 159 I C -0.921 175.342 176.117 0.242 0.000 0.999 159 I CA -0.723 60.721 61.300 0.239 0.000 1.163 159 I CB 1.685 39.869 38.000 0.307 0.000 1.316 159 I HN -0.262 nan 8.210 nan 0.000 0.454 160 L N 7.816 129.175 121.223 0.228 0.000 2.272 160 L HA 0.415 4.755 4.340 0.000 0.000 0.289 160 L C -0.090 176.928 176.870 0.246 0.000 1.032 160 L CA -0.436 54.532 54.840 0.212 0.000 0.810 160 L CB 1.456 43.627 42.059 0.187 0.000 1.205 160 L HN 0.229 nan 8.230 nan 0.000 0.422 161 V N 4.797 124.839 119.914 0.213 0.000 2.407 161 V HA 0.621 4.741 4.120 0.000 0.000 0.278 161 V C -0.060 176.083 176.094 0.083 0.000 1.037 161 V CA -0.522 61.883 62.300 0.176 0.000 0.900 161 V CB 1.772 33.670 31.823 0.125 0.000 0.983 161 V HN 0.478 nan 8.190 nan 0.000 0.459 162 V N 5.235 125.195 119.914 0.078 0.000 2.841 162 V HA 0.548 4.668 4.120 0.000 0.000 0.310 162 V C -1.042 174.959 176.094 -0.155 0.000 1.090 162 V CA -0.683 61.603 62.300 -0.023 0.000 0.930 162 V CB 2.230 33.992 31.823 -0.102 0.000 1.014 162 V HN 0.660 nan 8.190 nan 0.000 0.425 163 F N 2.739 122.678 119.950 -0.018 0.000 2.426 163 F HA 0.855 5.382 4.527 0.000 0.000 0.348 163 F C 0.435 176.224 175.800 -0.018 0.000 1.124 163 F CA -0.175 57.812 58.000 -0.022 0.000 1.008 163 F CB 1.905 40.856 39.000 -0.081 0.000 1.139 163 F HN 0.667 nan 8.300 nan 0.000 0.452 164 A N 3.920 126.816 122.820 0.127 0.000 2.609 164 A HA 0.908 5.228 4.320 0.000 0.000 0.291 164 A C -1.238 176.464 177.584 0.196 0.000 1.096 164 A CA -1.129 50.967 52.037 0.098 0.000 0.684 164 A CB 1.871 20.821 19.000 -0.083 0.000 1.282 164 A HN 0.798 nan 8.150 nan 0.000 0.412 165 R N 0.467 121.108 120.500 0.236 0.000 2.803 165 R HA 0.798 5.138 4.340 0.000 0.000 0.276 165 R C 0.667 177.178 176.300 0.351 0.000 0.978 165 R CA -0.152 56.117 56.100 0.282 0.000 0.939 165 R CB 1.012 31.423 30.300 0.185 0.000 1.179 165 R HN 2.355 nan 8.270 nan 0.000 0.472 166 G N 1.199 110.221 108.800 0.370 0.000 2.602 166 G HA2 -0.298 3.662 3.960 0.000 0.000 0.306 166 G HA3 -0.298 3.662 3.960 0.000 0.000 0.306 166 G C -0.057 175.045 174.900 0.337 0.000 1.301 166 G CA 0.113 45.395 45.100 0.304 0.000 0.974 166 G HN 1.079 nan 8.290 nan 0.000 0.547 167 A N 0.965 123.899 122.820 0.190 0.000 2.491 167 A HA 0.539 4.859 4.320 0.000 0.000 0.261 167 A C 0.907 178.562 177.584 0.119 0.000 1.101 167 A CA 1.036 53.121 52.037 0.080 0.000 0.772 167 A CB -0.212 18.817 19.000 0.048 0.000 1.043 167 A HN 1.598 nan 8.150 nan 0.000 0.501 168 H N 1.924 121.012 119.070 0.029 0.000 2.767 168 H HA 0.390 4.946 4.556 0.000 0.000 0.260 168 H C 0.879 176.177 175.328 -0.050 0.000 1.172 168 H CA 0.373 56.423 56.048 0.004 0.000 1.048 168 H CB -0.136 29.630 29.762 0.007 0.000 1.697 168 H HN 1.337 nan 8.280 nan 0.000 0.606 169 G N 2.551 111.217 108.800 -0.224 0.000 2.238 169 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 169 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 169 G C 0.521 175.119 174.900 -0.503 0.000 0.996 169 G CA 0.285 45.220 45.100 -0.274 0.000 0.632 169 G HN 0.533 nan 8.290 nan 0.000 0.503 170 D N -0.273 119.851 120.400 -0.460 0.000 2.368 170 D HA 0.398 5.038 4.640 0.000 0.000 0.218 170 D C 1.264 177.359 176.300 -0.342 0.000 1.112 170 D CA -0.255 53.489 54.000 -0.427 0.000 0.834 170 D CB -0.770 40.033 40.800 0.004 0.000 0.953 170 D HN 0.721 nan 8.370 nan 0.000 0.505 171 F N -0.496 119.364 119.950 -0.149 0.000 2.656 171 F HA -0.252 4.275 4.527 0.000 0.000 0.381 171 F C 0.169 175.756 175.800 -0.355 0.000 0.603 171 F CA 0.463 58.326 58.000 -0.229 0.000 1.335 171 F CB -1.474 37.379 39.000 -0.246 0.000 1.836 171 F HN 0.304 nan 8.300 nan 0.000 0.290 172 H N 0.683 119.753 119.070 -0.001 0.000 2.439 172 H HA 0.633 5.189 4.556 0.000 0.000 0.239 172 H C 0.345 175.627 175.328 -0.077 0.000 1.432 172 H CA 0.200 56.237 56.048 -0.018 0.000 1.373 172 H CB 0.499 30.205 29.762 -0.093 0.000 1.463 172 H HN 0.247 nan 8.280 nan 0.000 0.530 173 A N 2.466 125.294 122.820 0.013 0.000 2.498 173 A HA 0.166 4.486 4.320 0.000 0.000 0.239 173 A C -0.058 177.600 177.584 0.122 0.000 1.068 173 A CA 0.014 52.070 52.037 0.032 0.000 0.766 173 A CB -0.043 19.000 19.000 0.072 0.000 1.003 173 A HN 0.349 nan 8.150 nan 0.000 0.497 174 F N 0.662 120.793 119.950 0.301 0.000 2.435 174 F HA 0.237 4.764 4.527 0.000 0.000 0.316 174 F C 1.331 177.212 175.800 0.136 0.000 1.220 174 F CA 0.264 58.380 58.000 0.193 0.000 1.241 174 F CB 0.723 39.806 39.000 0.139 0.000 1.234 174 F HN 0.688 nan 8.300 nan 0.000 0.569 175 D N -0.781 119.831 120.400 0.354 0.000 2.593 175 D HA 0.377 5.017 4.640 0.000 0.000 0.241 175 D C 0.616 176.993 176.300 0.128 0.000 1.257 175 D CA 0.223 54.341 54.000 0.196 0.000 0.828 175 D CB -0.088 40.807 40.800 0.159 0.000 1.049 175 D HN 0.761 nan 8.370 nan 0.000 0.490 176 G N 0.943 109.818 108.800 0.126 0.000 2.782 176 G HA2 -0.234 3.726 3.960 0.000 0.000 0.228 176 G HA3 -0.234 3.726 3.960 0.000 0.000 0.228 176 G C -0.346 174.565 174.900 0.017 0.000 1.372 176 G CA -0.494 44.647 45.100 0.068 0.000 0.862 176 G HN 0.562 nan 8.290 nan 0.000 0.547 177 K N 0.887 121.283 120.400 -0.007 0.000 2.511 177 K HA 0.528 4.848 4.320 0.000 0.000 0.280 177 K C 1.278 177.844 176.600 -0.057 0.000 1.008 177 K CA 2.114 58.371 56.287 -0.051 0.000 1.050 177 K CB 0.034 32.505 32.500 -0.050 0.000 0.889 177 K HN 2.628 nan 8.250 nan 0.000 0.484 178 G N 2.431 111.171 108.800 -0.101 0.000 2.632 178 G HA2 0.179 4.139 3.960 0.000 0.000 0.224 178 G HA3 0.179 4.139 3.960 0.000 0.000 0.224 178 G C 0.663 175.530 174.900 -0.055 0.000 1.341 178 G CA -0.292 44.754 45.100 -0.091 0.000 0.880 178 G HN 1.657 nan 8.290 nan 0.000 0.566 179 G N -0.638 108.144 108.800 -0.031 0.000 2.622 179 G HA2 -0.170 3.790 3.960 0.000 0.000 0.307 179 G HA3 -0.170 3.790 3.960 0.000 0.000 0.307 179 G C 0.733 175.639 174.900 0.010 0.000 1.226 179 G CA 0.801 45.904 45.100 0.006 0.000 0.997 179 G HN 1.738 nan 8.290 nan 0.000 0.551 180 I N 2.243 122.851 120.570 0.063 0.000 2.533 180 I HA 0.156 4.326 4.170 0.000 0.000 0.284 180 I C 1.624 177.752 176.117 0.018 0.000 1.109 180 I CA -0.050 61.309 61.300 0.097 0.000 1.412 180 I CB 0.858 38.992 38.000 0.223 0.000 1.396 180 I HN 0.398 nan 8.210 nan 0.000 0.543 181 L N 6.528 127.744 121.223 -0.012 0.000 2.354 181 L HA 0.375 4.715 4.340 0.000 0.000 0.212 181 L C 0.805 177.657 176.870 -0.031 0.000 1.091 181 L CA 0.199 55.004 54.840 -0.057 0.000 0.828 181 L CB -0.202 41.826 42.059 -0.051 0.000 0.973 181 L HN 0.785 nan 8.230 nan 0.000 0.461 182 A N -0.944 121.866 122.820 -0.018 0.000 2.456 182 A HA 0.592 4.912 4.320 0.000 0.000 0.294 182 A C -1.540 176.105 177.584 0.102 0.000 1.057 182 A CA -0.579 51.388 52.037 -0.117 0.000 0.623 182 A CB 0.876 19.661 19.000 -0.359 0.000 1.338 182 A HN 0.343 nan 8.150 nan 0.000 0.464 183 H N -1.713 117.375 119.070 0.030 0.000 3.003 183 H HA 0.844 5.400 4.556 0.000 0.000 0.327 183 H C -0.795 174.334 175.328 -0.331 0.000 1.353 183 H CA -0.688 55.279 56.048 -0.133 0.000 1.142 183 H CB 1.446 31.092 29.762 -0.193 0.000 1.864 183 H HN 1.885 nan 8.280 nan 0.000 0.529 184 A N 1.448 124.099 122.820 -0.281 0.000 2.572 184 A HA 0.616 4.936 4.320 0.000 0.000 0.295 184 A C -2.005 175.243 177.584 -0.560 0.000 1.072 184 A CA -0.772 51.068 52.037 -0.327 0.000 0.691 184 A CB 1.587 20.523 19.000 -0.105 0.000 1.291 184 A HN 0.406 nan 8.150 nan 0.000 0.404 185 F N 0.853 120.662 119.950 -0.234 0.000 2.450 185 F HA 0.590 5.117 4.527 0.000 0.000 0.332 185 F C 1.286 176.990 175.800 -0.160 0.000 1.093 185 F CA 0.010 57.877 58.000 -0.222 0.000 1.003 185 F CB 1.772 40.652 39.000 -0.200 0.000 1.151 185 F HN 0.783 nan 8.300 nan 0.000 0.474 186 G N 1.650 110.430 108.800 -0.034 0.000 2.667 186 G HA2 0.347 4.307 3.960 0.000 0.000 0.250 186 G HA3 0.347 4.307 3.960 0.000 0.000 0.250 186 G C -2.743 172.022 174.900 -0.225 0.000 1.212 186 G CA -1.333 43.696 45.100 -0.118 0.000 0.874 186 G HN 0.345 nan 8.290 nan 0.000 0.561 187 P HA 0.303 nan 4.420 nan 0.000 0.263 187 P C 0.509 177.374 177.300 -0.725 0.000 1.175 187 P CA 1.200 63.612 63.100 -1.146 0.000 0.761 187 P CB 0.819 31.733 31.700 -1.310 0.000 0.794 188 G N 0.904 109.264 108.800 -0.734 0.000 2.321 188 G HA2 0.379 4.339 3.960 0.000 0.000 0.298 188 G HA3 0.379 4.339 3.960 0.000 0.000 0.298 188 G C -0.764 174.084 174.900 -0.087 0.000 1.385 188 G CA -0.349 44.576 45.100 -0.292 0.000 0.856 188 G HN 0.524 nan 8.290 nan 0.000 0.584 189 S N -0.541 115.149 115.700 -0.016 0.000 2.624 189 S HA 0.712 5.182 4.470 0.000 0.000 0.263 189 S C 1.643 176.254 174.600 0.019 0.000 1.287 189 S CA 0.938 59.167 58.200 0.049 0.000 0.990 189 S CB 0.971 64.190 63.200 0.032 0.000 0.950 189 S HN 2.819 nan 8.310 nan 0.000 0.561 190 G N 1.313 110.133 108.800 0.033 0.000 2.665 190 G HA2 -0.351 3.609 3.960 0.000 0.000 0.326 190 G HA3 -0.351 3.609 3.960 0.000 0.000 0.326 190 G C 0.782 175.665 174.900 -0.030 0.000 1.231 190 G CA 0.614 45.711 45.100 -0.005 0.000 0.992 190 G HN 1.028 nan 8.290 nan 0.000 0.549 191 I N 3.233 123.719 120.570 -0.140 0.000 2.454 191 I HA 0.081 4.251 4.170 0.000 0.000 0.254 191 I C 2.227 178.201 176.117 -0.239 0.000 1.156 191 I CA 0.539 61.661 61.300 -0.297 0.000 1.433 191 I CB -1.107 36.510 38.000 -0.638 0.000 1.082 191 I HN 0.611 nan 8.210 nan 0.000 0.432 192 G N 0.621 109.349 108.800 -0.120 0.000 2.287 192 G HA2 0.244 4.204 3.960 0.000 0.000 0.235 192 G HA3 0.244 4.204 3.960 0.000 0.000 0.235 192 G C 1.164 176.158 174.900 0.158 0.000 1.258 192 G CA 0.311 45.396 45.100 -0.025 0.000 0.884 192 G HN 0.623 nan 8.290 nan 0.000 0.518 193 G N 2.095 111.018 108.800 0.205 0.000 2.304 193 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 193 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 193 G C 0.322 175.411 174.900 0.315 0.000 1.014 193 G CA 0.482 45.842 45.100 0.432 0.000 0.619 193 G HN 0.842 nan 8.290 nan 0.000 0.525 194 D N 1.360 121.901 120.400 0.235 0.000 2.414 194 D HA 0.555 5.195 4.640 0.000 0.000 0.242 194 D C 0.507 176.841 176.300 0.057 0.000 1.129 194 D CA 1.175 55.280 54.000 0.175 0.000 0.885 194 D CB 1.283 42.177 40.800 0.156 0.000 1.198 194 D HN 0.909 nan 8.370 nan 0.000 0.437 195 A N 2.900 125.755 122.820 0.057 0.000 2.319 195 A HA 0.470 4.790 4.320 0.000 0.000 0.310 195 A C -0.907 176.678 177.584 0.002 0.000 1.152 195 A CA -0.664 51.325 52.037 -0.080 0.000 0.783 195 A CB 0.575 19.538 19.000 -0.061 0.000 1.184 195 A HN 0.671 nan 8.150 nan 0.000 0.474 196 H N 0.695 119.674 119.070 -0.151 0.000 2.492 196 H HA 0.601 5.157 4.556 0.000 0.000 0.345 196 H C -1.516 173.467 175.328 -0.575 0.000 1.136 196 H CA -0.578 55.380 56.048 -0.150 0.000 1.202 196 H CB 1.909 31.773 29.762 0.170 0.000 1.524 196 H HN 0.588 nan 8.280 nan 0.000 0.506 197 F N 0.807 120.596 119.950 -0.267 0.000 2.493 197 F HA 0.095 4.622 4.527 0.000 0.000 0.329 197 F C 0.195 175.751 175.800 -0.407 0.000 1.126 197 F CA -1.017 56.680 58.000 -0.505 0.000 0.937 197 F CB 1.380 39.656 39.000 -1.208 0.000 1.146 197 F HN 0.511 nan 8.300 nan 0.000 0.442 198 D N 2.662 122.716 120.400 -0.577 0.000 2.382 198 D HA -0.041 4.599 4.640 0.000 0.000 0.259 198 D C 1.084 177.496 176.300 0.187 0.000 1.224 198 D CA 0.468 54.043 54.000 -0.708 0.000 0.894 198 D CB 0.944 41.175 40.800 -0.947 0.000 1.127 198 D HN 0.587 nan 8.370 nan 0.000 0.487 199 E N 2.383 122.709 120.200 0.210 0.000 2.338 199 E HA -0.132 4.218 4.350 0.000 0.000 0.197 199 E C 0.672 177.390 176.600 0.197 0.000 1.007 199 E CA 0.777 57.376 56.400 0.331 0.000 0.849 199 E CB 0.140 29.983 29.700 0.239 0.000 0.774 199 E HN 0.401 nan 8.360 nan 0.000 0.506 200 D N 0.538 120.993 120.400 0.092 0.000 2.378 200 D HA -0.048 4.592 4.640 0.000 0.000 0.227 200 D C -0.118 176.159 176.300 -0.039 0.000 1.012 200 D CA 0.476 54.499 54.000 0.038 0.000 0.905 200 D CB 0.117 40.936 40.800 0.033 0.000 0.895 200 D HN 0.204 nan 8.370 nan 0.000 0.532 201 E N -0.211 119.919 120.200 -0.117 0.000 2.250 201 E HA 0.204 4.554 4.350 0.000 0.000 0.265 201 E C -0.514 175.858 176.600 -0.380 0.000 1.033 201 E CA -0.827 55.342 56.400 -0.386 0.000 0.888 201 E CB 1.004 30.199 29.700 -0.842 0.000 1.151 201 E HN -0.076 nan 8.360 nan 0.000 0.412 202 F N 1.741 121.371 119.950 -0.533 0.000 2.313 202 F HA 0.290 4.817 4.527 0.000 0.000 0.369 202 F C -0.961 174.590 175.800 -0.415 0.000 1.109 202 F CA -1.233 56.566 58.000 -0.336 0.000 1.132 202 F CB 0.279 39.162 39.000 -0.195 0.000 1.291 202 F HN 0.316 nan 8.300 nan 0.000 0.496 203 W N 5.000 126.054 121.300 -0.410 0.000 2.238 203 W HA 0.464 5.124 4.660 0.000 0.000 0.321 203 W C 0.220 176.448 176.519 -0.485 0.000 1.293 203 W CA -0.179 56.976 57.345 -0.317 0.000 1.204 203 W CB 1.085 30.446 29.460 -0.165 0.000 1.167 203 W HN 0.589 nan 8.180 nan 0.000 0.553 204 T N -2.468 112.060 114.554 -0.042 0.000 2.883 204 T HA 0.343 4.694 4.350 0.000 0.000 0.296 204 T C 0.791 175.514 174.700 0.039 0.000 1.117 204 T CA -0.272 61.792 62.100 -0.060 0.000 1.006 204 T CB 1.458 70.311 68.868 -0.025 0.000 1.191 204 T HN 0.451 nan 8.240 nan 0.000 0.508 205 T N -1.988 112.567 114.554 0.002 0.000 2.985 205 T HA 0.085 4.435 4.350 0.000 0.000 0.266 205 T C 0.878 175.370 174.700 -0.347 0.000 1.076 205 T CA 0.736 62.759 62.100 -0.128 0.000 1.135 205 T CB -0.434 68.360 68.868 -0.124 0.000 0.890 205 T HN 0.753 nan 8.240 nan 0.000 0.480 206 H N 0.552 119.711 119.070 0.148 0.000 4.854 206 H HA 0.408 4.964 4.556 0.000 0.000 0.255 206 H C 2.120 177.513 175.328 0.107 0.000 1.334 206 H CA 0.420 56.593 56.048 0.207 0.000 0.630 206 H CB 0.199 30.056 29.762 0.159 0.000 1.417 206 H HN 0.319 nan 8.280 nan 0.000 0.481 207 S N 0.220 115.969 115.700 0.081 0.000 2.501 207 S HA 0.039 4.509 4.470 0.000 0.000 0.220 207 S C 1.630 176.098 174.600 -0.219 0.000 0.997 207 S CA 0.581 58.528 58.200 -0.422 0.000 0.919 207 S CB -0.414 62.522 63.200 -0.440 0.000 0.778 207 S HN 0.587 nan 8.310 nan 0.000 0.523 208 G N 0.457 109.242 108.800 -0.026 0.000 3.375 208 G HA2 0.538 4.498 3.960 0.000 0.000 0.247 208 G HA3 0.538 4.498 3.960 0.000 0.000 0.247 208 G C 0.475 175.441 174.900 0.109 0.000 1.343 208 G CA 0.010 45.130 45.100 0.033 0.000 1.368 208 G HN 0.961 nan 8.290 nan 0.000 0.549 209 G N -0.883 107.928 108.800 0.019 0.000 2.404 209 G HA2 0.310 4.270 3.960 0.000 0.000 0.253 209 G HA3 0.310 4.270 3.960 0.000 0.000 0.253 209 G C -0.861 173.973 174.900 -0.110 0.000 1.253 209 G CA -0.461 44.647 45.100 0.014 0.000 0.917 209 G HN 0.208 nan 8.290 nan 0.000 0.480 210 T N 1.409 115.803 114.554 -0.267 0.000 2.729 210 T HA 0.414 4.764 4.350 0.000 0.000 0.296 210 T C 0.304 175.016 174.700 0.020 0.000 0.928 210 T CA -0.109 61.783 62.100 -0.347 0.000 1.045 210 T CB 0.824 69.148 68.868 -0.906 0.000 0.902 210 T HN 0.559 nan 8.240 nan 0.000 0.500 211 N N 2.711 121.599 118.700 0.315 0.000 2.438 211 N HA 0.066 4.806 4.740 0.000 0.000 0.267 211 N C 1.053 176.847 175.510 0.472 0.000 1.222 211 N CA -0.346 52.942 53.050 0.397 0.000 0.930 211 N CB 0.430 39.210 38.487 0.488 0.000 1.083 211 N HN 0.458 nan 8.380 nan 0.000 0.476 212 L N 5.748 127.227 121.223 0.428 0.000 1.994 212 L HA -0.024 4.316 4.340 0.000 0.000 0.208 212 L C 1.670 178.606 176.870 0.111 0.000 1.071 212 L CA 1.728 56.738 54.840 0.284 0.000 0.745 212 L CB -1.019 41.098 42.059 0.096 0.000 0.892 212 L HN 0.762 nan 8.230 nan 0.000 0.431 213 F N -0.311 119.620 119.950 -0.032 0.000 2.065 213 F HA -0.301 4.226 4.527 0.000 0.000 0.298 213 F C 2.102 177.801 175.800 -0.169 0.000 1.112 213 F CA 2.147 60.063 58.000 -0.141 0.000 1.212 213 F CB -0.296 38.593 39.000 -0.185 0.000 0.975 213 F HN 0.076 nan 8.300 nan 0.000 0.476 214 L N -0.291 120.697 121.223 -0.392 0.000 2.046 214 L HA -0.224 4.116 4.340 0.000 0.000 0.208 214 L C 2.375 179.094 176.870 -0.251 0.000 1.077 214 L CA 1.802 56.297 54.840 -0.575 0.000 0.747 214 L CB -1.159 40.724 42.059 -0.293 0.000 0.896 214 L HN 0.219 nan 8.230 nan 0.000 0.432 215 T N -0.154 114.457 114.554 0.094 0.000 2.821 215 T HA -0.124 4.226 4.350 0.000 0.000 0.267 215 T C 2.005 176.830 174.700 0.208 0.000 1.046 215 T CA 1.231 63.506 62.100 0.291 0.000 1.139 215 T CB -0.184 69.047 68.868 0.606 0.000 0.871 215 T HN 0.438 nan 8.240 nan 0.000 0.454 216 A N 0.931 123.800 122.820 0.082 0.000 1.969 216 A HA -0.007 4.313 4.320 0.000 0.000 0.218 216 A C 2.547 180.034 177.584 -0.162 0.000 1.169 216 A CA 1.051 53.096 52.037 0.014 0.000 0.635 216 A CB -0.882 18.013 19.000 -0.175 0.000 0.810 216 A HN 0.358 nan 8.150 nan 0.000 0.445 217 V N -0.571 119.148 119.914 -0.326 0.000 2.358 217 V HA -0.275 3.845 4.120 0.000 0.000 0.246 217 V C 2.436 178.590 176.094 0.100 0.000 1.047 217 V CA 2.462 64.623 62.300 -0.231 0.000 1.035 217 V CB -0.956 30.493 31.823 -0.624 0.000 0.658 217 V HN 0.865 nan 8.190 nan 0.000 0.452 218 H N 0.356 119.390 119.070 -0.060 0.000 2.293 218 H HA -0.131 4.425 4.556 0.000 0.000 0.300 218 H C 2.328 177.565 175.328 -0.151 0.000 1.082 218 H CA 1.950 57.977 56.048 -0.034 0.000 1.308 218 H CB 0.114 29.872 29.762 -0.007 0.000 1.375 218 H HN 0.298 nan 8.280 nan 0.000 0.495 219 E N 0.490 120.684 120.200 -0.011 0.000 2.077 219 E HA -0.133 4.217 4.350 0.000 0.000 0.193 219 E C 2.524 179.021 176.600 -0.171 0.000 0.989 219 E CA 1.117 57.474 56.400 -0.072 0.000 0.800 219 E CB -0.228 29.409 29.700 -0.104 0.000 0.746 219 E HN 0.624 nan 8.360 nan 0.000 0.452 220 I N 0.771 121.215 120.570 -0.211 0.000 2.493 220 I HA -0.155 4.015 4.170 0.000 0.000 0.254 220 I C 2.365 178.217 176.117 -0.441 0.000 1.160 220 I CA 0.981 62.084 61.300 -0.329 0.000 1.445 220 I CB -0.450 37.222 38.000 -0.547 0.000 1.086 220 I HN 0.097 nan 8.210 nan 0.000 0.433 221 G N 0.257 108.760 108.800 -0.495 0.000 2.440 221 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 221 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 221 G C 1.496 176.105 174.900 -0.485 0.000 1.154 221 G CA 0.688 45.316 45.100 -0.787 0.000 0.767 221 G HN 0.352 nan 8.290 nan 0.000 0.552 222 H N 0.764 119.630 119.070 -0.339 0.000 2.389 222 H HA 0.034 4.590 4.556 0.000 0.000 0.299 222 H C 2.979 178.199 175.328 -0.179 0.000 1.081 222 H CA 1.256 57.140 56.048 -0.273 0.000 1.345 222 H CB -0.447 29.147 29.762 -0.280 0.000 1.393 222 H HN 0.272 nan 8.280 nan 0.000 0.520 223 S N 0.450 116.147 115.700 -0.004 0.000 2.419 223 S HA -0.045 4.425 4.470 0.000 0.000 0.233 223 S C 2.116 176.859 174.600 0.238 0.000 1.016 223 S CA 0.604 58.875 58.200 0.118 0.000 0.974 223 S CB -0.076 63.206 63.200 0.136 0.000 0.786 223 S HN 0.300 nan 8.310 nan 0.000 0.492 224 L N -0.057 121.213 121.223 0.078 0.000 2.592 224 L HA 0.276 4.616 4.340 0.000 0.000 0.227 224 L C 1.665 178.621 176.870 0.143 0.000 1.127 224 L CA 0.450 55.407 54.840 0.196 0.000 0.884 224 L CB -0.096 41.931 42.059 -0.054 0.000 1.065 224 L HN 0.494 nan 8.230 nan 0.000 0.457 225 G N 0.139 108.931 108.800 -0.014 0.000 2.184 225 G HA2 -0.196 3.764 3.960 0.000 0.000 0.206 225 G HA3 -0.196 3.764 3.960 0.000 0.000 0.206 225 G C 0.105 174.965 174.900 -0.066 0.000 0.995 225 G CA -0.574 44.493 45.100 -0.055 0.000 0.651 225 G HN 0.122 nan 8.290 nan 0.000 0.511 226 L N 1.275 122.442 121.223 -0.094 0.000 2.349 226 L HA 0.622 4.962 4.340 0.000 0.000 0.275 226 L C 1.407 178.267 176.870 -0.015 0.000 1.115 226 L CA 0.011 54.797 54.840 -0.089 0.000 0.820 226 L CB 1.114 43.063 42.059 -0.183 0.000 1.135 226 L HN 0.221 nan 8.230 nan 0.000 0.445 227 G N 0.635 109.423 108.800 -0.020 0.000 2.583 227 G HA2 0.332 4.292 3.960 0.000 0.000 0.280 227 G HA3 0.332 4.292 3.960 0.000 0.000 0.280 227 G C -0.799 174.128 174.900 0.045 0.000 1.376 227 G CA -0.559 44.518 45.100 -0.038 0.000 1.043 227 G HN 0.644 nan 8.290 nan 0.000 0.538 228 H N -0.828 118.300 119.070 0.097 0.000 2.548 228 H HA 0.433 4.989 4.556 0.000 0.000 0.331 228 H C 0.223 175.581 175.328 0.051 0.000 1.093 228 H CA -0.153 55.944 56.048 0.082 0.000 1.367 228 H CB 1.480 31.265 29.762 0.039 0.000 1.455 228 H HN 0.389 nan 8.280 nan 0.000 0.519 229 S N 0.738 116.573 115.700 0.226 0.000 2.654 229 S HA 0.093 4.563 4.470 0.000 0.000 0.283 229 S C 1.177 175.903 174.600 0.210 0.000 1.180 229 S CA -0.409 57.905 58.200 0.190 0.000 1.021 229 S CB 0.895 64.220 63.200 0.208 0.000 1.018 229 S HN 0.759 nan 8.310 nan 0.000 0.532 230 S N 1.422 117.246 115.700 0.206 0.000 2.548 230 S HA 0.099 4.569 4.470 0.000 0.000 0.215 230 S C 0.192 175.011 174.600 0.365 0.000 0.976 230 S CA -0.129 58.232 58.200 0.267 0.000 0.908 230 S CB -0.264 63.032 63.200 0.160 0.000 0.781 230 S HN 0.723 nan 8.310 nan 0.000 0.519 231 D N 3.343 123.912 120.400 0.282 0.000 2.338 231 D HA 0.285 4.925 4.640 0.000 0.000 0.255 231 D C -1.835 174.499 176.300 0.057 0.000 1.237 231 D CA -2.317 51.773 54.000 0.150 0.000 0.883 231 D CB 1.397 42.259 40.800 0.103 0.000 1.087 231 D HN 0.045 nan 8.370 nan 0.000 0.485 232 P HA -0.120 nan 4.420 nan 0.000 0.223 232 P C 0.646 177.745 177.300 -0.334 0.000 1.144 232 P CA 1.148 63.851 63.100 -0.662 0.000 0.783 232 P CB 0.244 31.640 31.700 -0.507 0.000 0.771 233 K N -0.846 119.465 120.400 -0.148 0.000 2.243 233 K HA 0.166 4.486 4.320 0.000 0.000 0.201 233 K C 1.073 177.653 176.600 -0.033 0.000 1.051 233 K CA 0.102 56.335 56.287 -0.090 0.000 0.970 233 K CB -0.156 32.305 32.500 -0.065 0.000 0.755 233 K HN 0.073 nan 8.250 nan 0.000 0.465 234 A N 1.190 124.032 122.820 0.037 0.000 2.407 234 A HA 0.066 4.386 4.320 0.000 0.000 0.248 234 A C 1.144 178.841 177.584 0.189 0.000 1.082 234 A CA -0.224 51.885 52.037 0.120 0.000 0.785 234 A CB 0.874 19.983 19.000 0.183 0.000 1.020 234 A HN 0.050 nan 8.150 nan 0.000 0.489 235 V N 2.568 122.610 119.914 0.214 0.000 3.041 235 V HA -0.079 4.041 4.120 0.000 0.000 0.260 235 V C 1.308 177.629 176.094 0.378 0.000 1.105 235 V CA 1.496 63.965 62.300 0.282 0.000 1.125 235 V CB -0.417 31.594 31.823 0.314 0.000 0.730 235 V HN 0.770 nan 8.190 nan 0.000 0.479 236 M N -0.359 119.441 119.600 0.334 0.000 2.505 236 M HA 0.228 4.708 4.480 0.000 0.000 0.230 236 M C 0.433 176.970 176.300 0.395 0.000 1.153 236 M CA -0.625 54.862 55.300 0.313 0.000 0.997 236 M CB -1.117 31.589 32.600 0.177 0.000 1.606 236 M HN 0.338 nan 8.290 nan 0.000 0.481 237 F N 4.056 124.119 119.950 0.188 0.000 2.553 237 F HA 0.143 4.670 4.527 0.000 0.000 0.356 237 F C -1.200 174.580 175.800 -0.035 0.000 1.142 237 F CA -1.510 56.533 58.000 0.072 0.000 1.322 237 F CB 0.608 39.624 39.000 0.027 0.000 1.126 237 F HN 0.022 nan 8.300 nan 0.000 0.599 238 P HA -0.064 nan 4.420 nan 0.000 0.230 238 P C -0.265 176.744 177.300 -0.485 0.000 1.158 238 P CA 0.895 63.398 63.100 -0.994 0.000 0.769 238 P CB -0.072 31.006 31.700 -1.037 0.000 0.807 239 T N 0.636 115.057 114.554 -0.221 0.000 2.771 239 T HA 0.209 4.559 4.350 0.000 0.000 0.281 239 T C -0.526 174.254 174.700 0.134 0.000 0.982 239 T CA -0.368 61.765 62.100 0.055 0.000 0.978 239 T CB 0.516 69.520 68.868 0.227 0.000 0.930 239 T HN -0.058 nan 8.240 nan 0.000 0.447 240 Y N 3.432 123.714 120.300 -0.031 0.000 2.702 240 Y HA 0.270 4.820 4.550 0.000 0.000 0.336 240 Y C 0.335 176.264 175.900 0.050 0.000 1.235 240 Y CA 0.342 58.431 58.100 -0.019 0.000 1.492 240 Y CB 0.410 38.856 38.460 -0.024 0.000 1.308 240 Y HN 0.564 nan 8.280 nan 0.000 0.589 241 K N 5.697 125.681 120.400 -0.693 0.000 2.525 241 K HA 0.260 4.580 4.320 0.000 0.000 0.254 241 K C -2.289 173.973 176.600 -0.565 0.000 0.934 241 K CA -0.852 55.191 56.287 -0.407 0.000 0.802 241 K CB 1.163 33.567 32.500 -0.159 0.000 1.295 241 K HN 0.664 nan 8.250 nan 0.000 0.433 242 Y N 3.813 123.925 120.300 -0.313 0.000 2.334 242 Y HA 0.561 5.111 4.550 0.000 0.000 0.328 242 Y C -0.853 175.020 175.900 -0.044 0.000 1.130 242 Y CA -0.111 57.899 58.100 -0.149 0.000 1.163 242 Y CB 1.273 39.764 38.460 0.053 0.000 1.207 242 Y HN 0.355 nan 8.280 nan 0.000 0.471 243 V N 1.535 120.874 119.914 -0.958 0.000 3.178 243 V HA 0.367 4.487 4.120 0.000 0.000 0.302 243 V C -1.129 174.517 176.094 -0.748 0.000 1.262 243 V CA -1.280 60.669 62.300 -0.585 0.000 1.030 243 V CB 1.657 33.368 31.823 -0.188 0.000 1.074 243 V HN 0.752 nan 8.190 nan 0.000 0.438 244 D N 1.613 121.826 120.400 -0.311 0.000 2.451 244 D HA 0.107 4.747 4.640 0.000 0.000 0.254 244 D C 1.218 177.499 176.300 -0.032 0.000 1.204 244 D CA 0.553 54.490 54.000 -0.105 0.000 0.896 244 D CB 0.937 41.741 40.800 0.007 0.000 1.136 244 D HN 0.794 nan 8.370 nan 0.000 0.499 245 I N 1.862 122.441 120.570 0.016 0.000 2.567 245 I HA -0.158 4.012 4.170 0.000 0.000 0.257 245 I C 1.261 177.404 176.117 0.043 0.000 1.184 245 I CA 1.098 62.438 61.300 0.067 0.000 1.451 245 I CB -0.435 37.569 38.000 0.007 0.000 1.089 245 I HN 0.258 nan 8.210 nan 0.000 0.441 246 N N 0.732 119.461 118.700 0.050 0.000 2.494 246 N HA -0.036 4.704 4.740 0.000 0.000 0.182 246 N C 1.373 176.906 175.510 0.038 0.000 1.076 246 N CA 1.568 54.636 53.050 0.030 0.000 0.908 246 N CB -0.121 38.394 38.487 0.047 0.000 0.967 246 N HN 0.740 nan 8.380 nan 0.000 0.449 247 T N -2.993 111.595 114.554 0.055 0.000 3.132 247 T HA 0.180 4.530 4.350 0.000 0.000 0.274 247 T C 0.199 174.918 174.700 0.032 0.000 1.011 247 T CA -0.668 61.447 62.100 0.026 0.000 0.899 247 T CB -0.659 68.211 68.868 0.003 0.000 1.089 247 T HN -0.000 nan 8.240 nan 0.000 0.543 248 F N 4.005 123.940 119.950 -0.024 0.000 2.518 248 F HA 0.517 5.044 4.527 0.000 0.000 0.359 248 F C 0.187 175.971 175.800 -0.027 0.000 1.118 248 F CA -0.538 57.453 58.000 -0.014 0.000 1.287 248 F CB 0.578 39.632 39.000 0.090 0.000 1.132 248 F HN 0.345 nan 8.300 nan 0.000 0.587 249 R N 5.304 125.023 120.500 -1.302 0.000 2.604 249 R HA 0.524 4.864 4.340 0.000 0.000 0.270 249 R C -2.095 173.538 176.300 -1.111 0.000 1.052 249 R CA -0.966 54.528 56.100 -1.010 0.000 0.902 249 R CB 0.390 30.425 30.300 -0.442 0.000 1.233 249 R HN 0.699 nan 8.270 nan 0.000 0.455 250 L N 1.984 122.750 121.223 -0.762 0.000 2.482 250 L HA 0.288 4.628 4.340 0.000 0.000 0.273 250 L C 0.676 177.382 176.870 -0.273 0.000 1.228 250 L CA -0.088 54.483 54.840 -0.449 0.000 0.827 250 L CB 0.730 42.584 42.059 -0.341 0.000 1.099 250 L HN 1.005 nan 8.230 nan 0.000 0.494 251 S N 0.898 116.512 115.700 -0.143 0.000 2.693 251 S HA 0.435 4.905 4.470 0.000 0.000 0.276 251 S C 0.939 175.515 174.600 -0.039 0.000 1.192 251 S CA -0.254 57.895 58.200 -0.085 0.000 0.994 251 S CB 1.587 64.765 63.200 -0.036 0.000 1.012 251 S HN 0.672 nan 8.310 nan 0.000 0.550 252 A N 0.354 123.158 122.820 -0.026 0.000 1.978 252 A HA -0.103 4.217 4.320 0.000 0.000 0.220 252 A C 1.738 179.340 177.584 0.029 0.000 1.170 252 A CA 2.052 54.087 52.037 -0.003 0.000 0.636 252 A CB -1.412 17.585 19.000 -0.005 0.000 0.810 252 A HN 1.007 nan 8.150 nan 0.000 0.448 253 D N -0.501 119.923 120.400 0.039 0.000 2.144 253 D HA -0.138 4.502 4.640 0.000 0.000 0.200 253 D C 1.317 177.679 176.300 0.104 0.000 0.978 253 D CA 1.349 55.390 54.000 0.068 0.000 0.833 253 D CB -0.034 40.811 40.800 0.075 0.000 0.961 253 D HN 0.373 nan 8.370 nan 0.000 0.470 254 D N 0.153 120.624 120.400 0.118 0.000 2.117 254 D HA -0.128 4.512 4.640 0.000 0.000 0.197 254 D C 2.175 178.619 176.300 0.241 0.000 0.987 254 D CA 0.598 54.725 54.000 0.212 0.000 0.829 254 D CB -0.065 40.845 40.800 0.184 0.000 0.961 254 D HN 0.315 nan 8.370 nan 0.000 0.460 255 I N 1.010 121.664 120.570 0.140 0.000 2.179 255 I HA -0.190 3.980 4.170 0.000 0.000 0.242 255 I C 2.463 178.658 176.117 0.129 0.000 1.088 255 I CA 0.983 62.364 61.300 0.134 0.000 1.357 255 I CB -0.883 37.152 38.000 0.059 0.000 1.051 255 I HN -0.003 nan 8.210 nan 0.000 0.409 256 R N 0.599 121.155 120.500 0.094 0.000 2.091 256 R HA -0.138 4.203 4.340 0.000 0.000 0.238 256 R C 2.436 178.787 176.300 0.086 0.000 1.136 256 R CA 1.542 57.688 56.100 0.076 0.000 0.959 256 R CB -0.696 29.638 30.300 0.056 0.000 0.856 256 R HN 0.478 nan 8.270 nan 0.000 0.437 257 G N 1.184 110.046 108.800 0.103 0.000 2.433 257 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 257 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 257 G C 1.318 176.278 174.900 0.100 0.000 1.186 257 G CA 0.586 45.740 45.100 0.090 0.000 0.779 257 G HN 0.227 nan 8.290 nan 0.000 0.543 258 I N 0.521 121.192 120.570 0.168 0.000 2.394 258 I HA -0.065 4.105 4.170 0.000 0.000 0.251 258 I C 2.708 178.962 176.117 0.227 0.000 1.136 258 I CA 1.227 62.653 61.300 0.211 0.000 1.425 258 I CB -0.165 38.022 38.000 0.313 0.000 1.079 258 I HN 0.236 nan 8.210 nan 0.000 0.425 259 Q N -0.570 119.331 119.800 0.168 0.000 2.311 259 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 259 Q C 2.247 178.295 176.000 0.080 0.000 0.954 259 Q CA 1.365 57.246 55.803 0.129 0.000 0.885 259 Q CB -0.077 28.720 28.738 0.099 0.000 0.963 259 Q HN 0.675 nan 8.270 nan 0.000 0.471 260 S N -0.059 115.673 115.700 0.054 0.000 2.428 260 S HA -0.035 4.435 4.470 0.000 0.000 0.230 260 S C 1.817 176.394 174.600 -0.038 0.000 1.014 260 S CA 0.530 58.738 58.200 0.013 0.000 0.957 260 S CB -0.140 63.065 63.200 0.008 0.000 0.784 260 S HN 0.261 nan 8.310 nan 0.000 0.499 261 L N -1.332 119.849 121.223 -0.070 0.000 2.168 261 L HA 0.191 4.531 4.340 0.000 0.000 0.203 261 L C 1.727 178.325 176.870 -0.453 0.000 1.078 261 L CA 1.053 55.713 54.840 -0.300 0.000 0.780 261 L CB -0.229 41.587 42.059 -0.405 0.000 0.939 261 L HN 0.314 nan 8.230 nan 0.000 0.451 262 Y N -0.692 119.641 120.300 0.055 0.000 2.500 262 Y HA 0.436 4.986 4.550 0.000 0.000 0.246 262 Y C 1.245 177.148 175.900 0.006 0.000 1.146 262 Y CA 0.156 58.288 58.100 0.053 0.000 1.230 262 Y CB 0.552 39.011 38.460 -0.001 0.000 1.214 262 Y HN 0.175 nan 8.280 nan 0.000 0.526 263 G N 0.776 109.651 108.800 0.125 0.000 2.698 263 G HA2 0.004 3.964 3.960 0.000 0.000 0.225 263 G HA3 0.004 3.964 3.960 0.000 0.000 0.225 263 G C -0.691 174.246 174.900 0.062 0.000 1.345 263 G CA -0.222 44.926 45.100 0.080 0.000 0.871 263 G HN 0.365 nan 8.290 nan 0.000 0.540 264 D N 0.000 120.425 120.400 0.042 0.000 6.856 264 D HA 0.000 4.640 4.640 0.000 0.000 0.175 264 D CA 0.000 54.017 54.000 0.029 0.000 0.868 264 D CB 0.000 40.811 40.800 0.019 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683