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 2ow0_1_A DATA FIRST_RESID 110 DATA SEQUENCE FEGDLKWHHH NITYWIQNYS EDLPRAVIDD AFARAFALWS AVTPLTFTRV DATA SEQUENCE YSRDADIVIQ FGVAEHGDGY PFDGKDGLLA HAFPPGPGIQ GDAHFDDDEL DATA SEQUENCE WSLGKGXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XQGYSLFLVA AHQFGHALGL DATA SEQUENCE DHSSVPEALM YPMYRFTEGP PLHKDDVNGI RHLY 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 110 F HA 0.000 nan 4.527 nan 0.000 0.279 110 F C 0.000 175.595 175.800 -0.342 0.000 0.967 110 F CA 0.000 57.732 58.000 -0.447 0.000 1.383 110 F CB 0.000 38.619 39.000 -0.635 0.000 1.145 111 E N 0.742 120.864 120.200 -0.131 0.000 2.165 111 E HA 0.682 5.032 4.350 0.000 0.000 0.266 111 E C 0.319 176.855 176.600 -0.106 0.000 0.889 111 E CA -0.269 56.067 56.400 -0.107 0.000 0.756 111 E CB 1.625 31.278 29.700 -0.077 0.000 1.131 111 E HN 0.296 nan 8.360 nan 0.000 0.411 112 G N 1.324 110.064 108.800 -0.100 0.000 2.735 112 G HA2 0.374 4.334 3.960 0.000 0.000 0.301 112 G HA3 0.374 4.334 3.960 0.000 0.000 0.301 112 G C -0.328 174.516 174.900 -0.092 0.000 1.279 112 G CA -0.529 44.507 45.100 -0.107 0.000 1.019 112 G HN 0.488 nan 8.290 nan 0.000 0.497 113 D N -0.511 119.829 120.400 -0.100 0.000 2.540 113 D HA 0.161 4.801 4.640 0.000 0.000 0.229 113 D C 0.317 176.555 176.300 -0.103 0.000 1.250 113 D CA 0.159 54.109 54.000 -0.084 0.000 0.817 113 D CB 1.085 41.846 40.800 -0.065 0.000 1.060 113 D HN 0.082 nan 8.370 nan 0.000 0.508 114 L N 1.146 122.281 121.223 -0.146 0.000 2.334 114 L HA 0.456 4.796 4.340 0.000 0.000 0.272 114 L C 0.227 176.966 176.870 -0.220 0.000 1.020 114 L CA -0.828 53.902 54.840 -0.184 0.000 0.812 114 L CB 1.806 43.721 42.059 -0.241 0.000 1.264 114 L HN -0.202 nan 8.230 nan 0.000 0.439 115 K N 0.196 120.487 120.400 -0.183 0.000 2.350 115 K HA 0.464 4.784 4.320 0.000 0.000 0.241 115 K C -1.581 174.997 176.600 -0.036 0.000 0.994 115 K CA -0.876 55.342 56.287 -0.115 0.000 0.839 115 K CB 1.217 33.638 32.500 -0.132 0.000 1.244 115 K HN 0.306 nan 8.250 nan 0.000 0.443 116 W N 1.670 123.139 121.300 0.281 0.000 2.216 116 W HA 0.160 4.820 4.660 0.001 0.000 0.326 116 W C 0.976 177.674 176.519 0.299 0.000 1.319 116 W CA -0.067 57.362 57.345 0.139 0.000 1.213 116 W CB 0.421 29.803 29.460 -0.130 0.000 1.171 116 W HN 0.692 nan 8.180 nan 0.000 0.557 117 H N 1.278 120.586 119.070 0.397 0.000 2.547 117 H HA -0.027 4.529 4.556 0.000 0.000 0.266 117 H C 0.296 175.812 175.328 0.312 0.000 0.988 117 H CA 0.058 56.288 56.048 0.303 0.000 1.147 117 H CB 0.183 30.084 29.762 0.232 0.000 1.365 117 H HN 0.336 nan 8.280 nan 0.000 0.589 118 H N -2.547 116.738 119.070 0.360 0.000 2.821 118 H HA 0.183 4.739 4.556 0.000 0.000 0.373 118 H C -0.316 175.144 175.328 0.219 0.000 1.165 118 H CA -0.751 55.400 56.048 0.171 0.000 1.154 118 H CB 0.845 30.651 29.762 0.073 0.000 1.765 118 H HN 0.237 nan 8.280 nan 0.000 0.549 119 H N 0.299 119.342 119.070 -0.044 0.000 2.648 119 H HA 0.001 4.557 4.556 0.000 0.000 0.265 119 H C 0.151 175.297 175.328 -0.303 0.000 0.961 119 H CA -0.069 55.846 56.048 -0.221 0.000 1.185 119 H CB 0.692 30.380 29.762 -0.122 0.000 1.449 119 H HN 0.538 nan 8.280 nan 0.000 0.523 120 N N 2.211 120.899 118.700 -0.020 0.000 3.034 120 N HA 0.066 4.806 4.740 0.000 0.000 0.265 120 N C -0.454 174.983 175.510 -0.122 0.000 1.166 120 N CA 0.011 52.997 53.050 -0.107 0.000 1.081 120 N CB -0.073 38.389 38.487 -0.041 0.000 1.378 120 N HN 0.247 nan 8.380 nan 0.000 0.520 121 I N 1.210 121.538 120.570 -0.403 0.000 2.588 121 I HA 0.034 4.204 4.170 0.000 0.000 0.283 121 I C 0.967 176.926 176.117 -0.264 0.000 1.119 121 I CA -0.147 60.895 61.300 -0.431 0.000 1.419 121 I CB 0.749 38.349 38.000 -0.666 0.000 1.394 121 I HN 0.370 nan 8.210 nan 0.000 0.562 122 T N 3.258 117.699 114.554 -0.188 0.000 2.918 122 T HA 0.676 5.026 4.350 0.000 0.000 0.286 122 T C -0.791 173.875 174.700 -0.057 0.000 1.026 122 T CA -0.682 61.333 62.100 -0.141 0.000 1.031 122 T CB 1.707 70.488 68.868 -0.146 0.000 1.046 122 T HN 0.521 nan 8.240 nan 0.000 0.479 123 Y N -0.767 119.420 120.300 -0.188 0.000 2.534 123 Y HA 0.778 5.328 4.550 0.000 0.000 0.345 123 Y C -1.926 173.983 175.900 0.015 0.000 1.031 123 Y CA -2.102 55.931 58.100 -0.112 0.000 1.022 123 Y CB 1.366 39.682 38.460 -0.241 0.000 1.292 123 Y HN 0.958 nan 8.280 nan 0.000 0.459 124 W N 5.990 127.275 121.300 -0.024 0.000 2.715 124 W HA 0.691 5.351 4.660 0.000 0.000 0.331 124 W C -2.012 174.518 176.519 0.018 0.000 1.031 124 W CA -2.455 54.821 57.345 -0.114 0.000 1.237 124 W CB 1.383 30.790 29.460 -0.089 0.000 1.378 124 W HN 0.644 nan 8.180 nan 0.000 0.454 125 I N 6.981 127.430 120.570 -0.203 0.000 2.311 125 I HA -0.019 4.151 4.170 0.000 0.000 0.297 125 I C 1.624 177.273 176.117 -0.780 0.000 1.131 125 I CA 0.173 61.260 61.300 -0.356 0.000 1.289 125 I CB 0.992 38.931 38.000 -0.102 0.000 1.446 125 I HN 0.665 nan 8.210 nan 0.000 0.524 126 Q N 5.774 124.949 119.800 -1.041 0.000 2.020 126 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 126 Q C 0.128 175.885 176.000 -0.404 0.000 0.982 126 Q CA 1.647 56.785 55.803 -1.107 0.000 0.838 126 Q CB 0.332 28.511 28.738 -0.931 0.000 0.899 126 Q HN 0.881 nan 8.270 nan 0.000 0.423 127 N N -2.854 115.687 118.700 -0.265 0.000 3.204 127 N HA 0.291 5.031 4.740 0.000 0.000 0.285 127 N C -1.709 173.753 175.510 -0.081 0.000 1.536 127 N CA -0.695 52.331 53.050 -0.042 0.000 0.832 127 N CB 0.374 38.912 38.487 0.085 0.000 1.645 127 N HN 0.003 nan 8.380 nan 0.000 0.586 128 Y N -1.446 118.924 120.300 0.117 0.000 2.633 128 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 128 Y C 0.524 176.105 175.900 -0.531 0.000 1.045 128 Y CA -1.049 56.980 58.100 -0.118 0.000 1.098 128 Y CB 1.900 40.297 38.460 -0.105 0.000 1.296 128 Y HN 0.631 nan 8.280 nan 0.000 0.494 129 S N -0.175 114.950 115.700 -0.959 0.000 2.616 129 S HA 0.199 4.670 4.470 0.000 0.000 0.277 129 S C 0.467 174.897 174.600 -0.282 0.000 1.234 129 S CA -0.486 57.244 58.200 -0.784 0.000 1.028 129 S CB 0.726 63.304 63.200 -1.037 0.000 0.988 129 S HN 0.755 nan 8.310 nan 0.000 0.522 130 E N 1.376 121.494 120.200 -0.136 0.000 2.427 130 E HA -0.044 4.306 4.350 0.000 0.000 0.196 130 E C 0.345 176.913 176.600 -0.055 0.000 1.028 130 E CA 0.394 56.754 56.400 -0.067 0.000 0.864 130 E CB 0.069 29.754 29.700 -0.025 0.000 0.813 130 E HN 0.613 nan 8.360 nan 0.000 0.514 131 D N 0.253 120.625 120.400 -0.047 0.000 2.277 131 D HA 0.050 4.690 4.640 0.000 0.000 0.208 131 D C 0.454 176.738 176.300 -0.027 0.000 0.962 131 D CA 0.783 54.777 54.000 -0.010 0.000 0.865 131 D CB 0.492 41.333 40.800 0.068 0.000 0.939 131 D HN 0.106 nan 8.370 nan 0.000 0.510 132 L N -0.118 121.065 121.223 -0.067 0.000 2.424 132 L HA 0.392 4.732 4.340 0.000 0.000 0.258 132 L C -2.537 174.277 176.870 -0.093 0.000 0.995 132 L CA -2.158 52.641 54.840 -0.068 0.000 0.821 132 L CB 2.546 44.565 42.059 -0.067 0.000 1.383 132 L HN -0.382 nan 8.230 nan 0.000 0.410 133 P HA 0.192 nan 4.420 nan 0.000 0.268 133 P C 0.126 177.344 177.300 -0.137 0.000 1.205 133 P CA -0.280 62.757 63.100 -0.105 0.000 0.771 133 P CB 0.627 32.282 31.700 -0.074 0.000 0.858 134 R N 2.378 122.729 120.500 -0.248 0.000 2.117 134 R HA -0.192 4.148 4.340 0.000 0.000 0.243 134 R C 1.921 178.157 176.300 -0.106 0.000 1.143 134 R CA 1.830 57.688 56.100 -0.403 0.000 0.968 134 R CB -0.923 28.940 30.300 -0.728 0.000 0.863 134 R HN 0.523 nan 8.270 nan 0.000 0.444 135 A N 0.747 123.526 122.820 -0.068 0.000 1.930 135 A HA -0.094 4.226 4.320 0.000 0.000 0.217 135 A C 2.376 179.969 177.584 0.016 0.000 1.175 135 A CA 1.280 53.320 52.037 0.005 0.000 0.627 135 A CB -0.381 18.616 19.000 -0.005 0.000 0.815 135 A HN 0.114 nan 8.150 nan 0.000 0.443 136 V N 0.630 120.532 119.914 -0.020 0.000 2.358 136 V HA -0.222 3.898 4.120 0.000 0.000 0.246 136 V C 2.434 178.494 176.094 -0.057 0.000 1.047 136 V CA 1.593 63.872 62.300 -0.034 0.000 1.035 136 V CB -0.658 31.136 31.823 -0.048 0.000 0.658 136 V HN 0.498 nan 8.190 nan 0.000 0.452 137 I N 0.403 120.942 120.570 -0.051 0.000 2.142 137 I HA -0.197 3.973 4.170 0.000 0.000 0.240 137 I C 2.356 178.415 176.117 -0.098 0.000 1.078 137 I CA 1.718 62.931 61.300 -0.145 0.000 1.343 137 I CB -1.382 36.690 38.000 0.120 0.000 1.046 137 I HN 0.335 nan 8.210 nan 0.000 0.405 138 D N 0.692 121.212 120.400 0.199 0.000 2.123 138 D HA -0.237 4.403 4.640 0.000 0.000 0.196 138 D C 1.865 178.313 176.300 0.246 0.000 0.992 138 D CA 1.656 55.853 54.000 0.329 0.000 0.833 138 D CB -0.383 40.618 40.800 0.334 0.000 0.954 138 D HN 0.402 nan 8.370 nan 0.000 0.455 139 D N 0.159 120.638 120.400 0.131 0.000 2.117 139 D HA -0.068 4.572 4.640 0.000 0.000 0.198 139 D C 1.956 178.308 176.300 0.087 0.000 0.982 139 D CA 1.551 55.614 54.000 0.105 0.000 0.828 139 D CB -0.042 40.785 40.800 0.044 0.000 0.967 139 D HN 0.092 nan 8.370 nan 0.000 0.464 140 A N -0.484 122.333 122.820 -0.006 0.000 1.902 140 A HA -0.107 4.213 4.320 0.000 0.000 0.217 140 A C 1.973 179.654 177.584 0.163 0.000 1.181 140 A CA 1.116 53.156 52.037 0.004 0.000 0.623 140 A CB -1.008 17.890 19.000 -0.170 0.000 0.818 140 A HN 0.301 nan 8.150 nan 0.000 0.443 141 F N 0.093 120.145 119.950 0.169 0.000 2.146 141 F HA 0.015 4.542 4.527 0.000 0.000 0.298 141 F C 2.822 178.761 175.800 0.232 0.000 1.096 141 F CA 0.280 58.388 58.000 0.181 0.000 1.275 141 F CB -1.110 38.000 39.000 0.183 0.000 1.008 141 F HN 0.260 nan 8.300 nan 0.000 0.480 142 A N 0.343 123.437 122.820 0.457 0.000 1.908 142 A HA -0.209 4.111 4.320 0.000 0.000 0.218 142 A C 2.386 180.176 177.584 0.344 0.000 1.181 142 A CA 1.712 53.994 52.037 0.408 0.000 0.627 142 A CB -0.687 18.515 19.000 0.336 0.000 0.818 142 A HN 0.315 nan 8.150 nan 0.000 0.445 143 R N -0.703 119.975 120.500 0.297 0.000 2.092 143 R HA -0.016 4.324 4.340 0.000 0.000 0.231 143 R C 2.474 179.046 176.300 0.453 0.000 1.119 143 R CA 1.029 57.305 56.100 0.293 0.000 0.970 143 R CB -0.429 29.931 30.300 0.101 0.000 0.864 143 R HN 0.522 nan 8.270 nan 0.000 0.440 144 A N 0.786 123.883 122.820 0.461 0.000 1.902 144 A HA -0.151 4.169 4.320 0.000 0.000 0.217 144 A C 1.820 179.494 177.584 0.151 0.000 1.181 144 A CA 1.206 53.366 52.037 0.205 0.000 0.623 144 A CB -0.532 18.523 19.000 0.091 0.000 0.818 144 A HN 0.172 nan 8.150 nan 0.000 0.443 145 F N 0.160 120.213 119.950 0.171 0.000 2.186 145 F HA -0.019 4.508 4.527 0.000 0.000 0.299 145 F C 2.763 178.575 175.800 0.020 0.000 1.090 145 F CA 0.632 58.496 58.000 -0.225 0.000 1.307 145 F CB -0.670 37.926 39.000 -0.673 0.000 1.019 145 F HN 0.249 nan 8.300 nan 0.000 0.489 146 A N 0.043 123.051 122.820 0.313 0.000 2.024 146 A HA -0.145 4.175 4.320 0.000 0.000 0.220 146 A C 2.241 179.938 177.584 0.188 0.000 1.164 146 A CA 1.300 53.500 52.037 0.271 0.000 0.643 146 A CB -1.072 18.060 19.000 0.220 0.000 0.806 146 A HN 0.419 nan 8.150 nan 0.000 0.451 147 L N -2.733 118.535 121.223 0.074 0.000 2.046 147 L HA -0.206 4.134 4.340 0.000 0.000 0.208 147 L C 2.543 179.342 176.870 -0.118 0.000 1.077 147 L CA 1.384 56.148 54.840 -0.128 0.000 0.747 147 L CB -0.507 41.299 42.059 -0.421 0.000 0.896 147 L HN 0.642 nan 8.230 nan 0.000 0.432 148 W N -0.337 121.070 121.300 0.177 0.000 2.494 148 W HA -0.106 4.554 4.660 0.000 0.000 0.286 148 W C 2.932 179.618 176.519 0.278 0.000 1.218 148 W CA 0.749 58.228 57.345 0.223 0.000 1.313 148 W CB -0.369 29.243 29.460 0.254 0.000 1.105 148 W HN 0.134 nan 8.180 nan 0.000 0.561 149 S N 0.317 116.367 115.700 0.584 0.000 2.481 149 S HA 0.008 4.478 4.470 0.000 0.000 0.231 149 S C 1.805 176.544 174.600 0.232 0.000 0.996 149 S CA 0.852 59.283 58.200 0.387 0.000 0.942 149 S CB -0.558 62.881 63.200 0.398 0.000 0.768 149 S HN 0.132 nan 8.310 nan 0.000 0.520 150 A N 1.425 124.370 122.820 0.209 0.000 2.066 150 A HA 0.211 4.531 4.320 0.000 0.000 0.218 150 A C 1.998 179.654 177.584 0.121 0.000 1.157 150 A CA 1.221 53.339 52.037 0.135 0.000 0.670 150 A CB -0.535 18.523 19.000 0.097 0.000 0.804 150 A HN 1.196 nan 8.150 nan 0.000 0.453 151 V N -3.029 116.978 119.914 0.155 0.000 3.253 151 V HA 0.375 4.495 4.120 0.000 0.000 0.320 151 V C 0.196 176.387 176.094 0.161 0.000 1.442 151 V CA 0.530 62.916 62.300 0.144 0.000 1.097 151 V CB -0.953 30.959 31.823 0.147 0.000 1.008 151 V HN 0.572 nan 8.190 nan 0.000 0.463 152 T N -3.397 111.251 114.554 0.156 0.000 2.792 152 T HA 0.561 4.911 4.350 0.000 0.000 0.303 152 T C -2.683 172.053 174.700 0.060 0.000 1.310 152 T CA -0.745 61.425 62.100 0.117 0.000 1.007 152 T CB 1.811 70.756 68.868 0.128 0.000 1.335 152 T HN -0.009 nan 8.240 nan 0.000 0.504 153 P HA 0.235 nan 4.420 nan 0.000 0.249 153 P C 0.216 177.482 177.300 -0.057 0.000 1.241 153 P CA -0.182 62.941 63.100 0.040 0.000 0.781 153 P CB -0.016 31.777 31.700 0.156 0.000 1.088 154 L N 0.683 121.785 121.223 -0.202 0.000 2.439 154 L HA 0.220 4.560 4.340 0.000 0.000 0.269 154 L C 1.145 177.780 176.870 -0.392 0.000 1.179 154 L CA 0.234 54.833 54.840 -0.402 0.000 0.828 154 L CB 0.432 42.173 42.059 -0.530 0.000 1.106 154 L HN 0.028 nan 8.230 nan 0.000 0.467 155 T N -1.305 112.896 114.554 -0.588 0.000 2.907 155 T HA 0.676 5.027 4.350 0.000 0.000 0.292 155 T C -0.806 173.362 174.700 -0.886 0.000 1.043 155 T CA -0.664 61.151 62.100 -0.475 0.000 1.003 155 T CB 1.535 70.275 68.868 -0.213 0.000 1.084 155 T HN 0.155 nan 8.240 nan 0.000 0.483 156 F N 0.714 120.593 119.950 -0.119 0.000 2.499 156 F HA 0.558 5.085 4.527 0.000 0.000 0.333 156 F C 0.274 176.023 175.800 -0.085 0.000 1.138 156 F CA -0.629 57.233 58.000 -0.229 0.000 0.945 156 F CB 2.500 41.199 39.000 -0.501 0.000 1.181 156 F HN 0.634 nan 8.300 nan 0.000 0.435 157 T N 3.153 117.700 114.554 -0.011 0.000 2.792 157 T HA 0.369 4.719 4.350 0.000 0.000 0.280 157 T C -0.261 174.190 174.700 -0.416 0.000 0.990 157 T CA -0.767 61.267 62.100 -0.110 0.000 0.960 157 T CB 1.436 70.231 68.868 -0.121 0.000 0.939 157 T HN 0.506 nan 8.240 nan 0.000 0.439 158 R N 2.827 122.966 120.500 -0.601 0.000 2.389 158 R HA 0.516 4.856 4.340 0.000 0.000 0.295 158 R C -0.126 175.783 176.300 -0.652 0.000 1.075 158 R CA -0.286 55.171 56.100 -1.071 0.000 1.005 158 R CB 0.185 30.034 30.300 -0.752 0.000 0.987 158 R HN 0.573 nan 8.270 nan 0.000 0.452 159 V N 2.232 121.739 119.914 -0.678 0.000 3.164 159 V HA 0.533 4.653 4.120 0.000 0.000 0.313 159 V C -1.202 174.467 176.094 -0.709 0.000 1.188 159 V CA -0.872 61.127 62.300 -0.501 0.000 1.058 159 V CB 1.771 33.433 31.823 -0.269 0.000 1.110 159 V HN 0.803 nan 8.190 nan 0.000 0.453 160 Y N 0.640 120.810 120.300 -0.216 0.000 2.577 160 Y HA 0.762 5.312 4.550 0.000 0.000 0.307 160 Y C 0.467 175.872 175.900 -0.826 0.000 0.940 160 Y CA 0.087 57.933 58.100 -0.422 0.000 1.132 160 Y CB 0.856 39.244 38.460 -0.121 0.000 1.184 160 Y HN 0.849 nan 8.280 nan 0.000 0.611 161 S N 0.139 115.319 115.700 -0.867 0.000 2.588 161 S HA 0.483 4.953 4.470 0.000 0.000 0.275 161 S C 0.709 174.873 174.600 -0.726 0.000 1.130 161 S CA -0.890 56.866 58.200 -0.740 0.000 0.855 161 S CB 1.221 64.220 63.200 -0.335 0.000 1.116 161 S HN 0.373 nan 8.310 nan 0.000 0.472 162 R N 1.607 121.805 120.500 -0.504 0.000 2.280 162 R HA 0.079 4.419 4.340 0.000 0.000 0.207 162 R C 0.123 176.422 176.300 -0.003 0.000 1.043 162 R CA 0.516 56.553 56.100 -0.105 0.000 1.006 162 R CB -0.880 29.418 30.300 -0.003 0.000 0.885 162 R HN 0.611 nan 8.270 nan 0.000 0.467 163 D N 1.680 122.031 120.400 -0.081 0.000 2.378 163 D HA 0.048 4.688 4.640 0.000 0.000 0.227 163 D C 0.535 176.824 176.300 -0.020 0.000 1.012 163 D CA 0.331 54.307 54.000 -0.041 0.000 0.905 163 D CB 0.066 40.822 40.800 -0.073 0.000 0.895 163 D HN 0.173 nan 8.370 nan 0.000 0.532 164 A N 1.138 123.959 122.820 0.002 0.000 2.466 164 A HA -0.017 4.303 4.320 0.000 0.000 0.238 164 A C 1.131 178.749 177.584 0.057 0.000 1.074 164 A CA -0.099 51.952 52.037 0.023 0.000 0.774 164 A CB 0.579 19.644 19.000 0.108 0.000 1.015 164 A HN -0.086 nan 8.150 nan 0.000 0.498 165 D N 0.588 120.976 120.400 -0.021 0.000 2.097 165 D HA -0.033 4.607 4.640 0.000 0.000 0.197 165 D C 0.316 176.658 176.300 0.071 0.000 0.984 165 D CA 1.566 55.518 54.000 -0.081 0.000 0.826 165 D CB -0.040 40.448 40.800 -0.520 0.000 0.973 165 D HN 0.550 nan 8.370 nan 0.000 0.460 166 I N 1.777 122.393 120.570 0.077 0.000 2.359 166 I HA 0.128 4.298 4.170 0.000 0.000 0.284 166 I C -0.547 175.707 176.117 0.228 0.000 1.018 166 I CA -0.563 60.851 61.300 0.189 0.000 1.173 166 I CB 2.184 40.285 38.000 0.169 0.000 1.326 166 I HN -0.363 nan 8.210 nan 0.000 0.462 167 V N 7.491 127.553 119.914 0.246 0.000 2.432 167 V HA 0.366 4.486 4.120 0.000 0.000 0.275 167 V C 0.318 176.503 176.094 0.152 0.000 1.043 167 V CA -0.283 62.149 62.300 0.219 0.000 0.925 167 V CB 1.404 33.388 31.823 0.268 0.000 0.985 167 V HN 0.475 nan 8.190 nan 0.000 0.466 168 I N 6.061 126.629 120.570 -0.003 0.000 2.359 168 I HA 0.568 4.738 4.170 0.000 0.000 0.294 168 I C -0.068 175.953 176.117 -0.160 0.000 0.987 168 I CA -0.271 60.989 61.300 -0.068 0.000 1.225 168 I CB 1.492 39.302 38.000 -0.316 0.000 1.366 168 I HN 0.804 nan 8.210 nan 0.000 0.466 169 Q N 5.150 124.918 119.800 -0.054 0.000 2.435 169 Q HA 0.546 4.886 4.340 0.000 0.000 0.282 169 Q C -1.946 173.998 176.000 -0.092 0.000 1.020 169 Q CA -0.833 54.919 55.803 -0.084 0.000 0.820 169 Q CB 2.061 30.758 28.738 -0.069 0.000 1.436 169 Q HN 0.371 nan 8.270 nan 0.000 0.395 170 F N 0.526 120.503 119.950 0.045 0.000 2.420 170 F HA 0.827 5.354 4.527 0.001 0.000 0.342 170 F C 0.732 176.570 175.800 0.063 0.000 1.113 170 F CA 0.047 58.090 58.000 0.072 0.000 1.059 170 F CB 2.296 41.310 39.000 0.023 0.000 1.128 170 F HN 0.781 nan 8.300 nan 0.000 0.475 171 G N 0.919 109.854 108.800 0.226 0.000 2.725 171 G HA2 0.698 4.659 3.960 0.000 0.000 0.288 171 G HA3 0.698 4.659 3.960 0.000 0.000 0.288 171 G C -1.838 173.205 174.900 0.237 0.000 1.399 171 G CA -0.955 44.255 45.100 0.184 0.000 0.859 171 G HN 0.701 nan 8.290 nan 0.000 0.479 172 V N -2.780 117.285 119.914 0.252 0.000 2.760 172 V HA 0.871 4.991 4.120 0.000 0.000 0.309 172 V C 0.832 177.102 176.094 0.294 0.000 1.077 172 V CA 0.345 62.802 62.300 0.261 0.000 0.910 172 V CB 0.440 32.366 31.823 0.171 0.000 1.008 172 V HN 2.855 nan 8.190 nan 0.000 0.424 173 A N 3.396 126.411 122.820 0.325 0.000 5.483 173 A HA -0.212 4.109 4.320 0.000 0.000 0.309 173 A C 0.353 178.127 177.584 0.317 0.000 1.898 173 A CA 1.491 53.689 52.037 0.268 0.000 0.716 173 A CB -2.101 17.003 19.000 0.174 0.000 1.309 173 A HN 1.394 nan 8.150 nan 0.000 0.380 174 E N 1.956 122.277 120.200 0.202 0.000 2.324 174 E HA 0.442 4.792 4.350 0.000 0.000 0.271 174 E C 0.568 177.285 176.600 0.195 0.000 1.028 174 E CA 0.846 57.326 56.400 0.133 0.000 0.890 174 E CB 0.167 29.902 29.700 0.058 0.000 1.004 174 E HN 0.723 nan 8.360 nan 0.000 0.431 175 H N 1.988 121.084 119.070 0.042 0.000 2.750 175 H HA 0.395 4.951 4.556 0.000 0.000 0.239 175 H C 0.849 176.199 175.328 0.036 0.000 1.210 175 H CA -0.074 55.999 56.048 0.041 0.000 0.936 175 H CB 0.114 29.897 29.762 0.036 0.000 2.074 175 H HN 0.637 nan 8.280 nan 0.000 0.622 176 G N 1.810 110.550 108.800 -0.100 0.000 3.102 176 G HA2 -0.294 3.666 3.960 0.000 0.000 0.200 176 G HA3 -0.294 3.666 3.960 0.000 0.000 0.200 176 G C 0.049 174.901 174.900 -0.079 0.000 1.685 176 G CA 0.065 45.131 45.100 -0.057 0.000 1.299 176 G HN 0.635 nan 8.290 nan 0.000 0.576 177 D N 0.963 121.308 120.400 -0.092 0.000 2.380 177 D HA 0.473 5.113 4.640 0.000 0.000 0.254 177 D C 1.452 177.721 176.300 -0.051 0.000 1.288 177 D CA 0.496 54.508 54.000 0.021 0.000 1.008 177 D CB 0.068 41.047 40.800 0.297 0.000 1.099 177 D HN 0.872 nan 8.370 nan 0.000 0.537 178 G N -1.717 107.049 108.800 -0.056 0.000 3.383 178 G HA2 0.106 4.066 3.960 0.000 0.000 0.251 178 G HA3 0.106 4.066 3.960 0.000 0.000 0.251 178 G C -0.695 173.849 174.900 -0.594 0.000 1.203 178 G CA -0.261 44.633 45.100 -0.344 0.000 0.852 178 G HN 0.378 nan 8.290 nan 0.000 0.531 179 Y N 1.052 121.354 120.300 0.003 0.000 2.584 179 Y HA 0.299 4.849 4.550 0.000 0.000 0.358 179 Y C -2.148 173.768 175.900 0.027 0.000 1.028 179 Y CA -2.901 55.245 58.100 0.076 0.000 1.148 179 Y CB 1.329 39.912 38.460 0.204 0.000 1.126 179 Y HN 0.026 nan 8.280 nan 0.000 0.658 180 P HA -0.002 nan 4.420 nan 0.000 0.269 180 P C -0.381 176.993 177.300 0.123 0.000 1.215 180 P CA 0.098 63.248 63.100 0.083 0.000 0.780 180 P CB 1.008 32.754 31.700 0.076 0.000 0.898 181 F N 1.552 121.680 119.950 0.296 0.000 2.418 181 F HA 0.075 4.602 4.527 0.000 0.000 0.341 181 F C 1.589 177.442 175.800 0.087 0.000 1.120 181 F CA -0.011 58.062 58.000 0.123 0.000 1.232 181 F CB 0.049 39.062 39.000 0.021 0.000 1.175 181 F HN 0.306 nan 8.300 nan 0.000 0.569 182 D N -0.492 120.072 120.400 0.272 0.000 2.328 182 D HA 0.326 4.966 4.640 0.000 0.000 0.221 182 D C 1.132 177.493 176.300 0.102 0.000 1.072 182 D CA 0.522 54.610 54.000 0.147 0.000 0.850 182 D CB -0.243 40.619 40.800 0.102 0.000 0.922 182 D HN 0.741 nan 8.370 nan 0.000 0.516 183 G N 0.781 109.647 108.800 0.110 0.000 2.542 183 G HA2 -0.307 3.653 3.960 0.000 0.000 0.235 183 G HA3 -0.307 3.653 3.960 0.000 0.000 0.235 183 G C -0.298 174.599 174.900 -0.006 0.000 1.286 183 G CA -0.368 44.763 45.100 0.052 0.000 0.904 183 G HN 0.560 nan 8.290 nan 0.000 0.577 184 K N 1.556 121.948 120.400 -0.014 0.000 2.530 184 K HA 0.316 4.636 4.320 0.000 0.000 0.280 184 K C 0.895 177.473 176.600 -0.037 0.000 1.004 184 K CA 1.372 57.637 56.287 -0.037 0.000 1.071 184 K CB -0.178 32.307 32.500 -0.024 0.000 0.876 184 K HN 0.853 nan 8.250 nan 0.000 0.487 185 D N 1.827 122.194 120.400 -0.056 0.000 4.121 185 D HA -0.249 4.391 4.640 0.000 0.000 0.291 185 D C 0.843 177.096 176.300 -0.078 0.000 2.247 185 D CA 1.688 55.660 54.000 -0.046 0.000 1.125 185 D CB -1.141 39.661 40.800 0.003 0.000 1.032 185 D HN 0.928 nan 8.370 nan 0.000 1.224 186 G N -0.566 108.200 108.800 -0.056 0.000 2.565 186 G HA2 -0.326 3.635 3.960 0.000 0.000 0.295 186 G HA3 -0.326 3.635 3.960 0.000 0.000 0.295 186 G C 0.173 175.019 174.900 -0.090 0.000 1.165 186 G CA 0.414 45.487 45.100 -0.045 0.000 0.977 186 G HN 0.720 nan 8.290 nan 0.000 0.546 187 L N 1.760 122.959 121.223 -0.040 0.000 2.462 187 L HA 0.298 4.638 4.340 0.000 0.000 0.272 187 L C 1.732 178.495 176.870 -0.178 0.000 1.166 187 L CA -0.232 54.582 54.840 -0.044 0.000 0.880 187 L CB 0.753 42.889 42.059 0.127 0.000 1.142 187 L HN 0.492 nan 8.230 nan 0.000 0.473 188 L N 3.643 124.701 121.223 -0.276 0.000 2.357 188 L HA 0.408 4.748 4.340 0.000 0.000 0.211 188 L C 0.693 177.386 176.870 -0.295 0.000 1.075 188 L CA 0.277 54.885 54.840 -0.386 0.000 0.830 188 L CB -0.007 41.739 42.059 -0.521 0.000 0.996 188 L HN 0.795 nan 8.230 nan 0.000 0.467 189 A N -0.816 121.839 122.820 -0.275 0.000 2.441 189 A HA 0.529 4.849 4.320 0.000 0.000 0.295 189 A C -1.587 175.834 177.584 -0.272 0.000 0.992 189 A CA -0.637 51.185 52.037 -0.358 0.000 0.603 189 A CB 0.630 19.262 19.000 -0.613 0.000 1.385 189 A HN 0.351 nan 8.150 nan 0.000 0.470 190 H N -1.309 117.610 119.070 -0.253 0.000 3.042 190 H HA 0.838 5.395 4.556 0.000 0.000 0.346 190 H C -0.763 174.312 175.328 -0.421 0.000 1.294 190 H CA -0.676 55.069 56.048 -0.506 0.000 1.141 190 H CB 1.681 30.852 29.762 -0.986 0.000 1.872 190 H HN 1.794 nan 8.280 nan 0.000 0.541 191 A N 2.112 124.808 122.820 -0.207 0.000 2.398 191 A HA 0.554 4.875 4.320 0.000 0.000 0.301 191 A C -1.587 175.958 177.584 -0.065 0.000 1.041 191 A CA -0.710 51.290 52.037 -0.062 0.000 0.711 191 A CB 1.057 20.096 19.000 0.066 0.000 1.240 191 A HN 0.422 nan 8.150 nan 0.000 0.420 192 F N 3.275 123.239 119.950 0.024 0.000 2.399 192 F HA 0.419 4.946 4.527 0.000 0.000 0.342 192 F C -1.454 174.315 175.800 -0.051 0.000 1.106 192 F CA -1.789 56.157 58.000 -0.090 0.000 1.196 192 F CB 0.735 39.617 39.000 -0.196 0.000 1.163 192 F HN 0.366 nan 8.300 nan 0.000 0.547 193 P HA 0.071 nan 4.420 nan 0.000 0.271 193 P C -2.675 174.525 177.300 -0.165 0.000 1.233 193 P CA -1.275 61.795 63.100 -0.051 0.000 0.789 193 P CB -0.108 31.529 31.700 -0.106 0.000 0.951 194 P HA 0.136 nan 4.420 nan 0.000 0.264 194 P C 0.392 177.234 177.300 -0.763 0.000 1.173 194 P CA 1.422 63.889 63.100 -1.055 0.000 0.761 194 P CB -0.217 30.752 31.700 -1.219 0.000 0.794 195 G N 2.338 110.610 108.800 -0.880 0.000 2.356 195 G HA2 0.256 4.216 3.960 0.000 0.000 0.300 195 G HA3 0.256 4.216 3.960 0.000 0.000 0.300 195 G C -3.371 171.476 174.900 -0.089 0.000 1.331 195 G CA -0.854 44.026 45.100 -0.366 0.000 0.905 195 G HN 0.347 nan 8.290 nan 0.000 0.587 196 P HA 0.560 nan 4.420 nan 0.000 0.278 196 P C 1.124 178.444 177.300 0.033 0.000 1.266 196 P CA 1.308 64.449 63.100 0.068 0.000 0.807 196 P CB 1.190 32.909 31.700 0.033 0.000 1.094 197 G N 0.887 109.717 108.800 0.051 0.000 2.556 197 G HA2 -0.356 3.604 3.960 0.000 0.000 0.283 197 G HA3 -0.356 3.604 3.960 0.000 0.000 0.283 197 G C 0.899 175.801 174.900 0.004 0.000 1.177 197 G CA 0.266 45.375 45.100 0.014 0.000 0.978 197 G HN 0.566 nan 8.290 nan 0.000 0.554 198 I N 1.681 122.186 120.570 -0.107 0.000 2.756 198 I HA -0.020 4.150 4.170 0.000 0.000 0.262 198 I C 0.991 176.957 176.117 -0.251 0.000 1.225 198 I CA 0.811 61.977 61.300 -0.224 0.000 1.472 198 I CB -0.328 37.375 38.000 -0.494 0.000 1.094 198 I HN 0.392 nan 8.210 nan 0.000 0.454 199 Q N 0.851 120.563 119.800 -0.147 0.000 2.315 199 Q HA 0.092 4.433 4.340 0.000 0.000 0.289 199 Q C 1.147 177.257 176.000 0.184 0.000 1.044 199 Q CA 1.135 56.924 55.803 -0.023 0.000 0.920 199 Q CB 0.459 29.148 28.738 -0.082 0.000 1.214 199 Q HN 0.587 nan 8.270 nan 0.000 0.392 200 G N 2.808 111.772 108.800 0.273 0.000 2.253 200 G HA2 -0.227 3.733 3.960 0.000 0.000 0.251 200 G HA3 -0.227 3.733 3.960 0.000 0.000 0.251 200 G C -0.178 174.959 174.900 0.395 0.000 0.998 200 G CA 0.181 45.569 45.100 0.480 0.000 0.621 200 G HN 0.589 nan 8.290 nan 0.000 0.524 201 D N 1.156 121.748 120.400 0.319 0.000 2.399 201 D HA 0.576 5.217 4.640 0.000 0.000 0.241 201 D C 0.525 176.977 176.300 0.253 0.000 1.133 201 D CA 1.091 55.263 54.000 0.287 0.000 0.890 201 D CB 1.295 42.247 40.800 0.254 0.000 1.201 201 D HN 0.884 nan 8.370 nan 0.000 0.432 202 A N 2.365 125.334 122.820 0.248 0.000 2.319 202 A HA 0.458 4.778 4.320 0.000 0.000 0.310 202 A C -0.945 176.771 177.584 0.220 0.000 1.152 202 A CA -0.638 51.480 52.037 0.136 0.000 0.783 202 A CB 0.519 19.643 19.000 0.207 0.000 1.184 202 A HN 0.659 nan 8.150 nan 0.000 0.474 203 H N 1.049 120.127 119.070 0.014 0.000 2.469 203 H HA 0.571 5.127 4.556 0.001 0.000 0.342 203 H C -1.515 173.623 175.328 -0.317 0.000 1.115 203 H CA -0.502 55.585 56.048 0.065 0.000 1.204 203 H CB 1.749 31.746 29.762 0.392 0.000 1.492 203 H HN 0.576 nan 8.280 nan 0.000 0.499 204 F N 0.909 120.749 119.950 -0.184 0.000 2.482 204 F HA 0.096 4.623 4.527 0.000 0.000 0.331 204 F C 0.309 175.823 175.800 -0.477 0.000 1.115 204 F CA -1.066 56.674 58.000 -0.433 0.000 0.955 204 F CB 1.351 39.832 39.000 -0.865 0.000 1.136 204 F HN 0.512 nan 8.300 nan 0.000 0.452 205 D N 2.280 122.243 120.400 -0.728 0.000 2.359 205 D HA -0.008 4.632 4.640 0.000 0.000 0.250 205 D C 0.581 176.958 176.300 0.128 0.000 1.264 205 D CA 0.292 53.780 54.000 -0.853 0.000 0.911 205 D CB 0.466 40.579 40.800 -1.146 0.000 1.056 205 D HN 0.484 nan 8.370 nan 0.000 0.499 206 D N 2.333 122.876 120.400 0.238 0.000 2.352 206 D HA -0.077 4.563 4.640 0.000 0.000 0.232 206 D C 0.560 176.958 176.300 0.163 0.000 1.055 206 D CA 0.245 54.466 54.000 0.367 0.000 0.891 206 D CB 0.297 41.265 40.800 0.280 0.000 0.897 206 D HN 0.329 nan 8.370 nan 0.000 0.529 207 D N -0.079 120.354 120.400 0.055 0.000 2.349 207 D HA -0.012 4.629 4.640 0.000 0.000 0.215 207 D C 0.272 176.526 176.300 -0.078 0.000 1.016 207 D CA 0.372 54.373 54.000 0.002 0.000 0.870 207 D CB 0.330 41.134 40.800 0.007 0.000 0.917 207 D HN 0.250 nan 8.370 nan 0.000 0.524 208 E N 0.470 120.571 120.200 -0.165 0.000 2.319 208 E HA 0.170 4.520 4.350 0.000 0.000 0.268 208 E C -0.103 176.221 176.600 -0.460 0.000 1.050 208 E CA -0.903 55.264 56.400 -0.389 0.000 0.878 208 E CB 1.667 30.893 29.700 -0.790 0.000 1.066 208 E HN -0.025 nan 8.360 nan 0.000 0.406 209 L N 2.811 123.803 121.223 -0.384 0.000 2.283 209 L HA 0.236 4.576 4.340 0.000 0.000 0.287 209 L C -1.285 175.364 176.870 -0.369 0.000 1.073 209 L CA -0.195 54.478 54.840 -0.279 0.000 0.822 209 L CB -0.084 41.860 42.059 -0.192 0.000 1.186 209 L HN 0.352 nan 8.230 nan 0.000 0.436 210 W N 4.986 126.296 121.300 0.017 0.000 2.338 210 W HA 0.633 5.293 4.660 0.000 0.000 0.307 210 W C 0.691 177.199 176.519 -0.019 0.000 1.167 210 W CA -0.101 57.259 57.345 0.025 0.000 1.208 210 W CB 1.600 31.073 29.460 0.023 0.000 1.228 210 W HN 0.688 nan 8.180 nan 0.000 0.499 211 S N 2.305 118.134 115.700 0.216 0.000 3.341 211 S HA 0.811 5.281 4.470 0.000 0.000 0.326 211 S C -1.420 173.256 174.600 0.128 0.000 1.178 211 S CA -0.517 57.741 58.200 0.098 0.000 1.002 211 S CB 0.332 63.529 63.200 -0.006 0.000 1.385 211 S HN 0.365 nan 8.310 nan 0.000 0.710 212 L N 0.304 121.562 121.223 0.059 0.000 2.568 212 L HA 0.662 5.002 4.340 0.000 0.000 0.257 212 L C 0.618 177.489 176.870 0.001 0.000 1.024 212 L CA -0.288 54.610 54.840 0.097 0.000 0.854 212 L CB 1.476 43.578 42.059 0.071 0.000 1.460 212 L HN 1.096 nan 8.230 nan 0.000 0.409 213 G N 1.167 110.016 108.800 0.082 0.000 2.668 213 G HA2 -0.245 3.716 3.960 0.000 0.000 0.266 213 G HA3 -0.245 3.716 3.960 0.000 0.000 0.266 213 G C -0.360 174.086 174.900 -0.758 0.000 1.328 213 G CA -0.202 44.864 45.100 -0.056 0.000 0.911 213 G HN 0.634 nan 8.290 nan 0.000 0.567 214 K N 0.627 120.634 120.400 -0.655 0.000 2.397 214 K HA 0.484 4.804 4.320 0.000 0.000 0.265 214 K C 0.873 177.217 176.600 -0.426 0.000 0.982 214 K CA 0.969 56.841 56.287 -0.693 0.000 0.931 214 K CB 0.180 32.548 32.500 -0.220 0.000 0.943 214 K HN 2.197 nan 8.250 nan 0.000 0.501 392 G N -0.757 107.837 108.800 -0.343 0.000 2.707 392 G HA2 0.017 3.977 3.960 0.000 0.000 0.686 392 G HA3 0.017 3.977 3.960 0.000 0.000 0.686 392 G C -1.585 173.020 174.900 -0.491 0.000 1.315 392 G CA -0.705 44.162 45.100 -0.388 0.000 0.832 392 G HN 0.626 nan 8.290 nan 0.000 0.573 393 Y N 0.170 120.262 120.300 -0.346 0.000 2.334 393 Y HA 0.604 5.155 4.550 0.000 0.000 0.328 393 Y C 1.177 177.117 175.900 0.067 0.000 1.130 393 Y CA 0.213 58.104 58.100 -0.347 0.000 1.163 393 Y CB 2.048 40.035 38.460 -0.788 0.000 1.207 393 Y HN 0.717 nan 8.280 nan 0.000 0.471 394 S N 3.547 119.507 115.700 0.432 0.000 2.465 394 S HA 0.020 4.490 4.470 0.000 0.000 0.280 394 S C 1.037 175.960 174.600 0.538 0.000 1.232 394 S CA -0.655 57.836 58.200 0.485 0.000 1.066 394 S CB 0.005 63.568 63.200 0.605 0.000 0.929 394 S HN 0.726 nan 8.310 nan 0.000 0.494 395 L N 7.155 128.658 121.223 0.468 0.000 2.131 395 L HA 0.059 4.400 4.340 0.000 0.000 0.210 395 L C 1.674 178.619 176.870 0.125 0.000 1.092 395 L CA 1.921 56.890 54.840 0.216 0.000 0.759 395 L CB -0.972 41.050 42.059 -0.061 0.000 0.903 395 L HN 0.845 nan 8.230 nan 0.000 0.435 396 F N -0.191 119.793 119.950 0.056 0.000 2.075 396 F HA -0.223 4.304 4.527 0.001 0.000 0.297 396 F C 2.023 177.869 175.800 0.077 0.000 1.113 396 F CA 2.013 60.033 58.000 0.033 0.000 1.218 396 F CB -0.572 38.463 39.000 0.059 0.000 0.984 396 F HN 0.048 nan 8.300 nan 0.000 0.472 397 L N -0.546 120.643 121.223 -0.056 0.000 2.056 397 L HA -0.191 4.149 4.340 0.000 0.000 0.207 397 L C 2.400 179.286 176.870 0.026 0.000 1.078 397 L CA 1.062 55.816 54.840 -0.143 0.000 0.749 397 L CB -0.886 41.261 42.059 0.148 0.000 0.901 397 L HN 0.042 nan 8.230 nan 0.000 0.433 398 V N 0.140 120.186 119.914 0.221 0.000 2.343 398 V HA -0.273 3.847 4.120 0.000 0.000 0.247 398 V C 2.764 178.915 176.094 0.095 0.000 1.051 398 V CA 1.755 64.193 62.300 0.230 0.000 1.036 398 V CB -0.880 31.188 31.823 0.407 0.000 0.654 398 V HN 0.469 nan 8.190 nan 0.000 0.451 399 A N 0.143 122.959 122.820 -0.007 0.000 1.877 399 A HA -0.131 4.189 4.320 0.000 0.000 0.216 399 A C 2.454 179.533 177.584 -0.842 0.000 1.186 399 A CA 2.120 53.916 52.037 -0.402 0.000 0.620 399 A CB -0.854 17.929 19.000 -0.362 0.000 0.822 399 A HN 0.569 nan 8.150 nan 0.000 0.443 400 A N -0.916 121.622 122.820 -0.470 0.000 1.908 400 A HA -0.218 4.102 4.320 0.000 0.000 0.218 400 A C 2.009 179.649 177.584 0.093 0.000 1.181 400 A CA 2.219 54.124 52.037 -0.220 0.000 0.627 400 A CB -0.932 17.823 19.000 -0.409 0.000 0.818 400 A HN 0.813 nan 8.150 nan 0.000 0.445 401 H N -0.746 118.285 119.070 -0.065 0.000 2.293 401 H HA -0.130 4.426 4.556 0.000 0.000 0.300 401 H C 2.255 177.554 175.328 -0.049 0.000 1.082 401 H CA 2.081 58.135 56.048 0.011 0.000 1.308 401 H CB 0.003 29.781 29.762 0.027 0.000 1.375 401 H HN 0.363 nan 8.280 nan 0.000 0.495 402 Q N -0.252 119.569 119.800 0.036 0.000 2.096 402 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 402 Q C 2.188 178.217 176.000 0.048 0.000 0.982 402 Q CA 1.086 56.888 55.803 -0.002 0.000 0.850 402 Q CB -0.446 28.152 28.738 -0.233 0.000 0.901 402 Q HN 0.501 nan 8.270 nan 0.000 0.422 403 F N 0.323 120.250 119.950 -0.037 0.000 2.269 403 F HA -0.027 4.500 4.527 0.000 0.000 0.301 403 F C 2.354 178.009 175.800 -0.242 0.000 1.082 403 F CA 0.815 58.741 58.000 -0.125 0.000 1.360 403 F CB -1.361 37.462 39.000 -0.294 0.000 1.041 403 F HN 0.123 nan 8.300 nan 0.000 0.512 404 G N -0.696 108.035 108.800 -0.115 0.000 2.421 404 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 404 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 404 G C 1.638 176.348 174.900 -0.316 0.000 1.171 404 G CA 0.832 45.627 45.100 -0.508 0.000 0.775 404 G HN 0.326 nan 8.290 nan 0.000 0.543 405 H N 0.849 119.824 119.070 -0.158 0.000 2.353 405 H HA 0.021 4.577 4.556 0.000 0.000 0.300 405 H C 2.927 178.243 175.328 -0.020 0.000 1.090 405 H CA 1.186 57.162 56.048 -0.121 0.000 1.327 405 H CB -0.544 29.142 29.762 -0.127 0.000 1.383 405 H HN 0.376 nan 8.280 nan 0.000 0.508 406 A N 0.769 123.709 122.820 0.200 0.000 2.070 406 A HA -0.067 4.253 4.320 0.000 0.000 0.220 406 A C 2.419 180.230 177.584 0.378 0.000 1.159 406 A CA 0.829 53.042 52.037 0.294 0.000 0.656 406 A CB -0.609 18.613 19.000 0.370 0.000 0.800 406 A HN 0.313 nan 8.150 nan 0.000 0.453 407 L N -1.958 119.398 121.223 0.222 0.000 2.592 407 L HA 0.244 4.584 4.340 0.000 0.000 0.227 407 L C 1.627 178.619 176.870 0.203 0.000 1.127 407 L CA 0.580 55.596 54.840 0.294 0.000 0.884 407 L CB 0.078 42.163 42.059 0.044 0.000 1.065 407 L HN 0.557 nan 8.230 nan 0.000 0.457 408 G N 0.043 108.873 108.800 0.051 0.000 2.184 408 G HA2 -0.210 3.750 3.960 0.000 0.000 0.206 408 G HA3 -0.210 3.750 3.960 0.000 0.000 0.206 408 G C 0.161 175.042 174.900 -0.031 0.000 0.995 408 G CA -0.544 44.544 45.100 -0.020 0.000 0.651 408 G HN 0.126 nan 8.290 nan 0.000 0.511 409 L N 1.450 122.637 121.223 -0.060 0.000 2.397 409 L HA 0.434 4.774 4.340 0.000 0.000 0.271 409 L C 0.118 176.957 176.870 -0.051 0.000 1.148 409 L CA -0.451 54.336 54.840 -0.088 0.000 0.825 409 L CB 0.566 42.511 42.059 -0.190 0.000 1.117 409 L HN 0.081 nan 8.230 nan 0.000 0.456 410 D N -0.221 120.162 120.400 -0.029 0.000 2.440 410 D HA 0.266 4.906 4.640 0.000 0.000 0.258 410 D C -0.281 176.036 176.300 0.028 0.000 1.092 410 D CA -0.514 53.484 54.000 -0.004 0.000 1.016 410 D CB 0.708 41.508 40.800 -0.000 0.000 1.141 410 D HN 0.427 nan 8.370 nan 0.000 0.552 411 H N -0.341 118.785 119.070 0.094 0.000 2.972 411 H HA 0.124 4.680 4.556 0.000 0.000 0.343 411 H C 0.443 175.798 175.328 0.045 0.000 1.054 411 H CA 0.242 56.331 56.048 0.068 0.000 1.412 411 H CB 0.724 30.533 29.762 0.078 0.000 1.385 411 H HN 0.019 nan 8.280 nan 0.000 0.600 412 S N 0.797 116.620 115.700 0.206 0.000 2.617 412 S HA 0.092 4.562 4.470 0.000 0.000 0.283 412 S C 1.166 175.866 174.600 0.167 0.000 1.189 412 S CA -0.341 57.945 58.200 0.144 0.000 1.036 412 S CB 0.944 64.217 63.200 0.121 0.000 1.014 412 S HN 0.740 nan 8.310 nan 0.000 0.522 413 S N 2.096 117.869 115.700 0.122 0.000 2.548 413 S HA 0.149 4.619 4.470 0.000 0.000 0.215 413 S C 0.239 174.925 174.600 0.143 0.000 0.976 413 S CA -0.254 58.029 58.200 0.140 0.000 0.908 413 S CB -0.276 62.967 63.200 0.073 0.000 0.781 413 S HN 0.479 nan 8.310 nan 0.000 0.519 414 V N 4.141 124.081 119.914 0.044 0.000 2.405 414 V HA 0.213 4.333 4.120 0.000 0.000 0.264 414 V C -1.388 174.517 176.094 -0.315 0.000 1.048 414 V CA -1.443 60.767 62.300 -0.150 0.000 0.966 414 V CB 0.680 32.305 31.823 -0.329 0.000 1.015 414 V HN 0.187 nan 8.190 nan 0.000 0.477 415 P HA -0.164 nan 4.420 nan 0.000 0.216 415 P C 1.143 177.969 177.300 -0.791 0.000 1.150 415 P CA 1.306 63.703 63.100 -1.172 0.000 0.843 415 P CB 0.267 31.584 31.700 -0.638 0.000 0.787 416 E N -1.070 118.868 120.200 -0.436 0.000 2.489 416 E HA 0.187 4.537 4.350 0.000 0.000 0.193 416 E C 0.567 177.068 176.600 -0.166 0.000 1.057 416 E CA -0.374 55.882 56.400 -0.240 0.000 0.866 416 E CB -0.040 29.622 29.700 -0.064 0.000 0.916 416 E HN 0.183 nan 8.360 nan 0.000 0.500 417 A N 1.034 123.713 122.820 -0.236 0.000 2.340 417 A HA 0.133 4.453 4.320 0.000 0.000 0.268 417 A C 0.931 178.548 177.584 0.054 0.000 1.100 417 A CA -0.379 51.614 52.037 -0.073 0.000 0.803 417 A CB 0.537 19.487 19.000 -0.083 0.000 1.043 417 A HN 0.228 nan 8.150 nan 0.000 0.488 418 L N 2.060 123.331 121.223 0.079 0.000 2.079 418 L HA -0.106 4.234 4.340 0.000 0.000 0.210 418 L C 1.655 178.687 176.870 0.270 0.000 1.081 418 L CA 1.942 56.851 54.840 0.115 0.000 0.752 418 L CB -0.405 41.676 42.059 0.037 0.000 0.896 418 L HN 0.660 nan 8.230 nan 0.000 0.433 419 M N -0.856 118.867 119.600 0.205 0.000 2.639 419 M HA 0.027 4.507 4.480 0.000 0.000 0.220 419 M C -0.142 176.351 176.300 0.321 0.000 1.155 419 M CA -0.278 55.118 55.300 0.161 0.000 1.003 419 M CB -1.752 30.874 32.600 0.042 0.000 1.725 419 M HN 0.166 nan 8.290 nan 0.000 0.489 420 Y N 3.812 124.193 120.300 0.135 0.000 2.497 420 Y HA 0.101 4.651 4.550 0.000 0.000 0.334 420 Y C -1.239 174.644 175.900 -0.028 0.000 1.199 420 Y CA -1.498 56.615 58.100 0.021 0.000 1.425 420 Y CB 0.598 39.038 38.460 -0.033 0.000 1.291 420 Y HN 0.105 nan 8.280 nan 0.000 0.562 421 P HA -0.098 nan 4.420 nan 0.000 0.234 421 P C -0.067 176.936 177.300 -0.495 0.000 1.167 421 P CA 1.099 63.682 63.100 -0.861 0.000 0.763 421 P CB 0.357 31.464 31.700 -0.989 0.000 0.835 422 M N 0.144 119.487 119.600 -0.428 0.000 2.227 422 M HA 0.229 4.709 4.480 0.000 0.000 0.335 422 M C -0.815 175.534 176.300 0.081 0.000 1.053 422 M CA -1.168 54.064 55.300 -0.113 0.000 0.973 422 M CB 1.734 34.310 32.600 -0.039 0.000 1.623 422 M HN -0.143 nan 8.290 nan 0.000 0.434 423 Y N 4.330 124.623 120.300 -0.011 0.000 2.319 423 Y HA 0.430 4.980 4.550 0.000 0.000 0.328 423 Y C -0.471 175.495 175.900 0.110 0.000 1.133 423 Y CA 0.275 58.405 58.100 0.049 0.000 1.265 423 Y CB 0.584 39.094 38.460 0.084 0.000 1.218 423 Y HN 0.689 nan 8.280 nan 0.000 0.508 424 R N 6.925 126.983 120.500 -0.737 0.000 2.572 424 R HA 0.196 4.537 4.340 0.000 0.000 0.273 424 R C -2.075 173.876 176.300 -0.583 0.000 1.168 424 R CA -0.750 55.076 56.100 -0.456 0.000 1.021 424 R CB 0.691 30.898 30.300 -0.154 0.000 1.249 424 R HN 0.739 nan 8.270 nan 0.000 0.423 425 F N 4.090 123.744 119.950 -0.493 0.000 2.484 425 F HA 0.393 4.920 4.527 0.001 0.000 0.360 425 F C -0.187 175.533 175.800 -0.134 0.000 1.101 425 F CA 0.874 58.721 58.000 -0.254 0.000 1.251 425 F CB 0.994 39.977 39.000 -0.030 0.000 1.132 425 F HN 0.553 nan 8.300 nan 0.000 0.570 426 T N 2.195 116.095 114.554 -1.091 0.000 2.853 426 T HA 0.429 4.779 4.350 0.000 0.000 0.311 426 T C -0.953 173.229 174.700 -0.863 0.000 1.307 426 T CA -1.169 60.491 62.100 -0.732 0.000 1.019 426 T CB 1.513 70.165 68.868 -0.360 0.000 1.264 426 T HN 0.656 nan 8.240 nan 0.000 0.497 427 E N 0.008 119.942 120.200 -0.443 0.000 2.280 427 E HA 0.639 4.989 4.350 0.000 0.000 0.261 427 E C 0.548 177.056 176.600 -0.154 0.000 1.088 427 E CA -0.446 55.810 56.400 -0.239 0.000 0.915 427 E CB 0.915 30.573 29.700 -0.071 0.000 1.141 427 E HN 1.272 nan 8.360 nan 0.000 0.433 428 G N 0.870 109.623 108.800 -0.079 0.000 2.663 428 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 428 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 428 G C -2.696 172.181 174.900 -0.039 0.000 1.288 428 G CA -1.324 43.744 45.100 -0.055 0.000 0.836 428 G HN 0.389 nan 8.290 nan 0.000 0.584 429 P HA 0.252 nan 4.420 nan 0.000 0.261 429 P C -1.590 175.679 177.300 -0.051 0.000 1.183 429 P CA -0.589 62.496 63.100 -0.025 0.000 0.761 429 P CB 0.461 32.138 31.700 -0.037 0.000 0.785 430 P HA -0.061 nan 4.420 nan 0.000 0.217 430 P C 0.043 177.269 177.300 -0.124 0.000 1.150 430 P CA 0.970 63.999 63.100 -0.119 0.000 0.832 430 P CB 0.138 31.716 31.700 -0.202 0.000 0.787 431 L N 0.199 121.327 121.223 -0.159 0.000 2.361 431 L HA 0.105 4.446 4.340 0.000 0.000 0.278 431 L C 0.951 177.807 176.870 -0.023 0.000 1.113 431 L CA -0.236 54.522 54.840 -0.136 0.000 0.849 431 L CB -0.157 41.776 42.059 -0.210 0.000 1.155 431 L HN 0.222 nan 8.230 nan 0.000 0.452 432 H N 4.098 123.136 119.070 -0.053 0.000 2.488 432 H HA 0.167 4.723 4.556 0.000 0.000 0.347 432 H C 0.537 175.867 175.328 0.004 0.000 1.174 432 H CA -0.383 55.648 56.048 -0.028 0.000 1.307 432 H CB 1.488 31.236 29.762 -0.024 0.000 1.517 432 H HN 0.547 nan 8.280 nan 0.000 0.554 433 K N 1.340 121.618 120.400 -0.204 0.000 2.173 433 K HA -0.228 4.092 4.320 0.000 0.000 0.207 433 K C 1.290 178.024 176.600 0.223 0.000 1.046 433 K CA 2.131 58.425 56.287 0.011 0.000 0.929 433 K CB 0.022 32.469 32.500 -0.087 0.000 0.720 433 K HN 0.564 nan 8.250 nan 0.000 0.453 434 D N 0.831 121.517 120.400 0.476 0.000 2.149 434 D HA -0.134 4.506 4.640 0.000 0.000 0.201 434 D C 1.436 177.849 176.300 0.189 0.000 0.972 434 D CA 1.093 55.232 54.000 0.232 0.000 0.835 434 D CB 0.181 41.038 40.800 0.096 0.000 0.966 434 D HN 0.099 nan 8.370 nan 0.000 0.476 435 D N -0.277 120.258 120.400 0.224 0.000 2.097 435 D HA -0.108 4.533 4.640 0.000 0.000 0.197 435 D C 2.308 178.796 176.300 0.314 0.000 0.984 435 D CA 0.675 54.838 54.000 0.272 0.000 0.826 435 D CB -0.181 40.764 40.800 0.243 0.000 0.973 435 D HN 0.166 nan 8.370 nan 0.000 0.460 436 V N 2.214 122.264 119.914 0.227 0.000 2.343 436 V HA -0.225 3.895 4.120 0.000 0.000 0.247 436 V C 2.115 178.328 176.094 0.198 0.000 1.051 436 V CA 1.442 63.869 62.300 0.212 0.000 1.036 436 V CB -0.489 31.409 31.823 0.124 0.000 0.654 436 V HN 0.143 nan 8.190 nan 0.000 0.451 437 N N 0.894 119.689 118.700 0.159 0.000 2.142 437 N HA -0.109 4.631 4.740 0.000 0.000 0.186 437 N C 1.929 177.527 175.510 0.146 0.000 1.023 437 N CA 1.676 54.806 53.050 0.133 0.000 0.852 437 N CB -0.714 37.829 38.487 0.094 0.000 0.998 437 N HN 0.524 nan 8.380 nan 0.000 0.424 438 G N 1.184 110.069 108.800 0.143 0.000 2.421 438 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 438 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 438 G C 1.595 176.585 174.900 0.151 0.000 1.171 438 G CA 0.406 45.580 45.100 0.122 0.000 0.775 438 G HN 0.258 nan 8.290 nan 0.000 0.543 439 I N 0.456 121.145 120.570 0.199 0.000 2.315 439 I HA 0.024 4.194 4.170 0.000 0.000 0.248 439 I C 2.735 178.986 176.117 0.224 0.000 1.117 439 I CA 0.903 62.329 61.300 0.210 0.000 1.404 439 I CB -0.158 38.031 38.000 0.315 0.000 1.071 439 I HN 0.031 nan 8.210 nan 0.000 0.419 440 R N -1.192 119.435 120.500 0.212 0.000 2.148 440 R HA -0.171 4.169 4.340 0.000 0.000 0.223 440 R C 2.160 178.536 176.300 0.126 0.000 1.088 440 R CA 1.157 57.360 56.100 0.172 0.000 0.985 440 R CB -0.548 29.847 30.300 0.158 0.000 0.880 440 R HN 0.452 nan 8.270 nan 0.000 0.451 441 H N 0.360 119.450 119.070 0.034 0.000 2.491 441 H HA 0.005 4.561 4.556 -0.000 0.000 0.290 441 H C 1.594 176.876 175.328 -0.077 0.000 1.050 441 H CA 1.181 57.225 56.048 -0.007 0.000 1.309 441 H CB 0.182 29.942 29.762 -0.003 0.000 1.392 441 H HN 0.083 nan 8.280 nan 0.000 0.554 442 L N -1.440 119.714 121.223 -0.115 0.000 2.221 442 L HA 0.105 4.445 4.340 0.000 0.000 0.202 442 L C 0.081 176.578 176.870 -0.621 0.000 1.074 442 L CA 0.214 54.783 54.840 -0.450 0.000 0.795 442 L CB 0.124 41.806 42.059 -0.629 0.000 0.960 442 L HN 0.161 nan 8.230 nan 0.000 0.458 443 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 443 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 443 Y CA 0.000 58.072 58.100 -0.046 0.000 1.940 443 Y CB 0.000 38.313 38.460 -0.245 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758