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 2ovx_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 0.000 175.570 175.800 -0.383 0.000 0.967 110 F CA 0.000 57.705 58.000 -0.492 0.000 1.383 110 F CB 0.000 38.581 39.000 -0.699 0.000 1.145 111 E N 0.697 120.802 120.200 -0.157 0.000 2.214 111 E HA 0.769 5.119 4.350 0.000 0.000 0.274 111 E C 0.427 176.944 176.600 -0.138 0.000 0.977 111 E CA -0.294 56.022 56.400 -0.141 0.000 0.827 111 E CB 2.270 31.906 29.700 -0.108 0.000 1.130 111 E HN 0.313 nan 8.360 nan 0.000 0.394 112 G N 0.467 109.194 108.800 -0.123 0.000 2.798 112 G HA2 0.378 4.338 3.960 0.000 0.000 0.286 112 G HA3 0.378 4.338 3.960 0.000 0.000 0.286 112 G C -0.484 174.352 174.900 -0.105 0.000 1.389 112 G CA -0.487 44.537 45.100 -0.126 0.000 0.894 112 G HN 0.346 nan 8.290 nan 0.000 0.488 113 D N -0.417 119.918 120.400 -0.109 0.000 2.503 113 D HA 0.179 4.819 4.640 0.000 0.000 0.218 113 D C 0.424 176.658 176.300 -0.110 0.000 1.183 113 D CA 0.187 54.131 54.000 -0.092 0.000 0.827 113 D CB 1.119 41.877 40.800 -0.071 0.000 1.034 113 D HN 0.079 nan 8.370 nan 0.000 0.510 114 L N 1.211 122.340 121.223 -0.155 0.000 2.331 114 L HA 0.434 4.774 4.340 0.000 0.000 0.275 114 L C 0.289 177.017 176.870 -0.237 0.000 1.022 114 L CA -0.818 53.906 54.840 -0.194 0.000 0.812 114 L CB 1.743 43.651 42.059 -0.252 0.000 1.257 114 L HN -0.203 nan 8.230 nan 0.000 0.435 115 K N 0.412 120.696 120.400 -0.194 0.000 2.350 115 K HA 0.468 4.788 4.320 0.000 0.000 0.241 115 K C -1.514 175.051 176.600 -0.058 0.000 0.994 115 K CA -0.878 55.323 56.287 -0.142 0.000 0.839 115 K CB 1.175 33.579 32.500 -0.160 0.000 1.244 115 K HN 0.297 nan 8.250 nan 0.000 0.443 116 W N 1.565 123.045 121.300 0.299 0.000 2.216 116 W HA 0.153 4.813 4.660 0.000 0.000 0.326 116 W C 0.886 177.629 176.519 0.372 0.000 1.319 116 W CA -0.103 57.373 57.345 0.217 0.000 1.213 116 W CB 0.417 29.870 29.460 -0.012 0.000 1.171 116 W HN 0.672 nan 8.180 nan 0.000 0.557 117 H N 1.561 120.908 119.070 0.462 0.000 2.533 117 H HA -0.014 4.542 4.556 -0.000 0.000 0.271 117 H C 0.229 175.759 175.328 0.337 0.000 1.000 117 H CA -0.020 56.223 56.048 0.324 0.000 1.149 117 H CB 0.093 29.989 29.762 0.224 0.000 1.375 117 H HN 0.338 nan 8.280 nan 0.000 0.582 118 H N -2.556 116.742 119.070 0.381 0.000 2.928 118 H HA 0.177 4.733 4.556 -0.000 0.000 0.371 118 H C -0.453 175.052 175.328 0.296 0.000 1.186 118 H CA -0.782 55.377 56.048 0.186 0.000 1.134 118 H CB 0.819 30.633 29.762 0.085 0.000 1.824 118 H HN 0.233 nan 8.280 nan 0.000 0.554 119 H N 0.214 119.251 119.070 -0.054 0.000 2.740 119 H HA 0.025 4.581 4.556 -0.000 0.000 0.265 119 H C 0.079 175.220 175.328 -0.312 0.000 0.978 119 H CA -0.170 55.746 56.048 -0.221 0.000 1.198 119 H CB 0.727 30.427 29.762 -0.104 0.000 1.467 119 H HN 0.525 nan 8.280 nan 0.000 0.511 120 N N 2.309 120.992 118.700 -0.029 0.000 2.868 120 N HA 0.079 4.819 4.740 0.000 0.000 0.252 120 N C -0.445 174.995 175.510 -0.118 0.000 1.130 120 N CA -0.006 52.986 53.050 -0.096 0.000 1.026 120 N CB 0.080 38.554 38.487 -0.021 0.000 1.335 120 N HN 0.248 nan 8.380 nan 0.000 0.516 121 I N 1.137 121.465 120.570 -0.403 0.000 2.575 121 I HA 0.088 4.258 4.170 0.000 0.000 0.285 121 I C 0.902 176.869 176.117 -0.250 0.000 1.085 121 I CA -0.257 60.784 61.300 -0.430 0.000 1.403 121 I CB 0.894 38.501 38.000 -0.655 0.000 1.409 121 I HN 0.389 nan 8.210 nan 0.000 0.557 122 T N 2.846 117.287 114.554 -0.189 0.000 2.885 122 T HA 0.675 5.025 4.350 0.000 0.000 0.285 122 T C -0.833 173.826 174.700 -0.068 0.000 1.019 122 T CA -0.705 61.311 62.100 -0.140 0.000 1.010 122 T CB 1.692 70.476 68.868 -0.139 0.000 1.022 122 T HN 0.519 nan 8.240 nan 0.000 0.466 123 Y N -0.636 119.546 120.300 -0.197 0.000 2.524 123 Y HA 0.800 5.350 4.550 -0.000 0.000 0.347 123 Y C -1.820 174.083 175.900 0.005 0.000 1.005 123 Y CA -2.158 55.867 58.100 -0.126 0.000 1.025 123 Y CB 1.391 39.700 38.460 -0.251 0.000 1.275 123 Y HN 0.945 nan 8.280 nan 0.000 0.460 124 W N 5.908 127.185 121.300 -0.037 0.000 2.619 124 W HA 0.681 5.341 4.660 -0.000 0.000 0.327 124 W C -1.960 174.556 176.519 -0.006 0.000 1.027 124 W CA -2.429 54.836 57.345 -0.132 0.000 1.233 124 W CB 1.343 30.742 29.460 -0.101 0.000 1.370 124 W HN 0.638 nan 8.180 nan 0.000 0.453 125 I N 7.033 127.436 120.570 -0.278 0.000 2.278 125 I HA -0.024 4.146 4.170 0.000 0.000 0.296 125 I C 1.633 177.245 176.117 -0.843 0.000 1.121 125 I CA 0.199 61.258 61.300 -0.401 0.000 1.267 125 I CB 0.961 38.871 38.000 -0.149 0.000 1.447 125 I HN 0.661 nan 8.210 nan 0.000 0.509 126 Q N 5.775 124.907 119.800 -1.113 0.000 2.020 126 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 126 Q C 0.157 175.871 176.000 -0.476 0.000 0.982 126 Q CA 1.653 56.706 55.803 -1.251 0.000 0.838 126 Q CB 0.332 28.456 28.738 -1.024 0.000 0.899 126 Q HN 0.872 nan 8.270 nan 0.000 0.423 127 N N -2.825 115.690 118.700 -0.308 0.000 3.204 127 N HA 0.293 5.033 4.740 0.000 0.000 0.285 127 N C -1.711 173.715 175.510 -0.141 0.000 1.536 127 N CA -0.696 52.305 53.050 -0.082 0.000 0.832 127 N CB 0.390 38.913 38.487 0.061 0.000 1.645 127 N HN 0.016 nan 8.380 nan 0.000 0.586 128 Y N -1.488 118.842 120.300 0.049 0.000 2.633 128 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 128 Y C 0.433 175.956 175.900 -0.628 0.000 1.045 128 Y CA -1.067 56.887 58.100 -0.244 0.000 1.098 128 Y CB 1.966 40.322 38.460 -0.172 0.000 1.296 128 Y HN 0.640 nan 8.280 nan 0.000 0.494 129 S N -0.134 114.926 115.700 -1.066 0.000 2.616 129 S HA 0.219 4.689 4.470 0.000 0.000 0.277 129 S C 0.348 174.779 174.600 -0.282 0.000 1.234 129 S CA -0.509 57.234 58.200 -0.763 0.000 1.028 129 S CB 0.738 63.384 63.200 -0.924 0.000 0.988 129 S HN 0.761 nan 8.310 nan 0.000 0.522 130 E N 1.475 121.600 120.200 -0.124 0.000 2.502 130 E HA -0.014 4.337 4.350 0.000 0.000 0.194 130 E C 0.250 176.822 176.600 -0.048 0.000 1.062 130 E CA 0.211 56.572 56.400 -0.065 0.000 0.867 130 E CB 0.123 29.807 29.700 -0.026 0.000 0.888 130 E HN 0.608 nan 8.360 nan 0.000 0.510 131 D N 0.212 120.593 120.400 -0.032 0.000 2.289 131 D HA 0.050 4.690 4.640 0.000 0.000 0.207 131 D C 0.460 176.753 176.300 -0.012 0.000 0.966 131 D CA 0.741 54.744 54.000 0.006 0.000 0.868 131 D CB 0.597 41.450 40.800 0.089 0.000 0.943 131 D HN 0.115 nan 8.370 nan 0.000 0.514 132 L N 0.155 121.348 121.223 -0.050 0.000 2.393 132 L HA 0.401 4.741 4.340 0.000 0.000 0.260 132 L C -2.490 174.327 176.870 -0.087 0.000 1.002 132 L CA -2.120 52.685 54.840 -0.057 0.000 0.818 132 L CB 2.414 44.441 42.059 -0.053 0.000 1.369 132 L HN -0.367 nan 8.230 nan 0.000 0.412 133 P HA 0.184 nan 4.420 nan 0.000 0.269 133 P C 0.138 177.360 177.300 -0.130 0.000 1.215 133 P CA -0.283 62.757 63.100 -0.101 0.000 0.780 133 P CB 0.629 32.286 31.700 -0.071 0.000 0.898 134 R N 1.917 122.282 120.500 -0.225 0.000 2.105 134 R HA -0.160 4.180 4.340 0.000 0.000 0.239 134 R C 1.964 178.216 176.300 -0.081 0.000 1.135 134 R CA 1.788 57.682 56.100 -0.344 0.000 0.967 134 R CB -0.874 29.048 30.300 -0.630 0.000 0.861 134 R HN 0.524 nan 8.270 nan 0.000 0.442 135 A N 0.661 123.448 122.820 -0.056 0.000 1.933 135 A HA -0.094 4.226 4.320 0.000 0.000 0.218 135 A C 2.331 179.923 177.584 0.013 0.000 1.175 135 A CA 1.239 53.281 52.037 0.008 0.000 0.628 135 A CB -0.339 18.659 19.000 -0.003 0.000 0.814 135 A HN 0.113 nan 8.150 nan 0.000 0.444 136 V N 0.564 120.464 119.914 -0.022 0.000 2.453 136 V HA -0.201 3.919 4.120 0.000 0.000 0.247 136 V C 2.418 178.471 176.094 -0.068 0.000 1.048 136 V CA 1.475 63.752 62.300 -0.038 0.000 1.049 136 V CB -0.614 31.180 31.823 -0.049 0.000 0.672 136 V HN 0.495 nan 8.190 nan 0.000 0.457 137 I N 0.373 120.903 120.570 -0.066 0.000 2.142 137 I HA -0.195 3.975 4.170 0.000 0.000 0.240 137 I C 2.356 178.395 176.117 -0.131 0.000 1.078 137 I CA 1.702 62.893 61.300 -0.181 0.000 1.343 137 I CB -1.347 36.690 38.000 0.061 0.000 1.046 137 I HN 0.322 nan 8.210 nan 0.000 0.405 138 D N 0.781 121.286 120.400 0.174 0.000 2.116 138 D HA -0.248 4.392 4.640 0.000 0.000 0.193 138 D C 1.871 178.314 176.300 0.239 0.000 0.998 138 D CA 1.754 55.942 54.000 0.314 0.000 0.836 138 D CB -0.399 40.586 40.800 0.309 0.000 0.951 138 D HN 0.403 nan 8.370 nan 0.000 0.449 139 D N -0.065 120.409 120.400 0.123 0.000 2.144 139 D HA -0.052 4.588 4.640 0.000 0.000 0.200 139 D C 1.923 178.264 176.300 0.069 0.000 0.978 139 D CA 1.505 55.562 54.000 0.096 0.000 0.833 139 D CB -0.049 40.773 40.800 0.036 0.000 0.961 139 D HN 0.103 nan 8.370 nan 0.000 0.470 140 A N -0.433 122.372 122.820 -0.024 0.000 1.902 140 A HA -0.097 4.223 4.320 0.000 0.000 0.217 140 A C 1.970 179.648 177.584 0.156 0.000 1.181 140 A CA 1.077 53.107 52.037 -0.012 0.000 0.623 140 A CB -1.028 17.870 19.000 -0.171 0.000 0.818 140 A HN 0.295 nan 8.150 nan 0.000 0.443 141 F N 0.186 120.218 119.950 0.137 0.000 2.146 141 F HA -0.033 4.494 4.527 0.000 0.000 0.298 141 F C 2.832 178.746 175.800 0.190 0.000 1.096 141 F CA 0.369 58.452 58.000 0.139 0.000 1.275 141 F CB -1.116 37.970 39.000 0.144 0.000 1.008 141 F HN 0.264 nan 8.300 nan 0.000 0.480 142 A N 0.166 123.250 122.820 0.440 0.000 1.902 142 A HA -0.196 4.124 4.320 0.000 0.000 0.217 142 A C 2.379 180.163 177.584 0.334 0.000 1.181 142 A CA 1.607 53.887 52.037 0.405 0.000 0.623 142 A CB -0.673 18.535 19.000 0.346 0.000 0.818 142 A HN 0.306 nan 8.150 nan 0.000 0.443 143 R N -0.708 119.957 120.500 0.276 0.000 2.115 143 R HA -0.015 4.325 4.340 0.000 0.000 0.230 143 R C 2.447 179.012 176.300 0.443 0.000 1.111 143 R CA 1.006 57.264 56.100 0.263 0.000 0.976 143 R CB -0.383 29.938 30.300 0.035 0.000 0.870 143 R HN 0.527 nan 8.270 nan 0.000 0.445 144 A N 0.671 123.765 122.820 0.456 0.000 1.873 144 A HA -0.138 4.182 4.320 0.000 0.000 0.215 144 A C 1.800 179.483 177.584 0.165 0.000 1.186 144 A CA 1.118 53.294 52.037 0.232 0.000 0.616 144 A CB -0.524 18.523 19.000 0.079 0.000 0.823 144 A HN 0.165 nan 8.150 nan 0.000 0.442 145 F N 0.325 120.377 119.950 0.170 0.000 2.134 145 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 145 F C 2.800 178.618 175.800 0.030 0.000 1.097 145 F CA 0.691 58.556 58.000 -0.226 0.000 1.264 145 F CB -0.754 37.839 39.000 -0.679 0.000 1.001 145 F HN 0.254 nan 8.300 nan 0.000 0.479 146 A N 0.214 123.228 122.820 0.323 0.000 1.986 146 A HA -0.181 4.139 4.320 0.000 0.000 0.220 146 A C 2.283 179.983 177.584 0.193 0.000 1.171 146 A CA 1.527 53.731 52.037 0.279 0.000 0.640 146 A CB -1.139 17.995 19.000 0.223 0.000 0.811 146 A HN 0.420 nan 8.150 nan 0.000 0.451 147 L N -2.687 118.583 121.223 0.078 0.000 2.042 147 L HA -0.238 4.102 4.340 0.000 0.000 0.210 147 L C 2.614 179.405 176.870 -0.131 0.000 1.076 147 L CA 1.628 56.388 54.840 -0.133 0.000 0.749 147 L CB -0.576 41.226 42.059 -0.428 0.000 0.893 147 L HN 0.649 nan 8.230 nan 0.000 0.432 148 W N -0.263 121.143 121.300 0.176 0.000 2.453 148 W HA -0.117 4.543 4.660 0.000 0.000 0.289 148 W C 2.943 179.629 176.519 0.278 0.000 1.215 148 W CA 0.804 58.282 57.345 0.221 0.000 1.297 148 W CB -0.395 29.215 29.460 0.248 0.000 1.113 148 W HN 0.154 nan 8.180 nan 0.000 0.551 149 S N 0.198 116.250 115.700 0.587 0.000 2.481 149 S HA 0.038 4.508 4.470 0.000 0.000 0.231 149 S C 1.803 176.540 174.600 0.228 0.000 0.996 149 S CA 0.805 59.237 58.200 0.387 0.000 0.942 149 S CB -0.535 62.912 63.200 0.412 0.000 0.768 149 S HN 0.130 nan 8.310 nan 0.000 0.520 150 A N 1.509 124.452 122.820 0.204 0.000 2.014 150 A HA 0.204 4.524 4.320 0.000 0.000 0.218 150 A C 2.025 179.678 177.584 0.114 0.000 1.163 150 A CA 1.244 53.358 52.037 0.129 0.000 0.652 150 A CB -0.554 18.500 19.000 0.090 0.000 0.808 150 A HN 1.197 nan 8.150 nan 0.000 0.449 151 V N -2.864 117.137 119.914 0.146 0.000 3.176 151 V HA 0.382 4.502 4.120 0.000 0.000 0.332 151 V C 0.206 176.394 176.094 0.157 0.000 1.414 151 V CA 0.577 62.959 62.300 0.137 0.000 1.133 151 V CB -0.996 30.907 31.823 0.134 0.000 1.088 151 V HN 0.584 nan 8.190 nan 0.000 0.473 152 T N -3.391 111.254 114.554 0.152 0.000 2.762 152 T HA 0.577 4.927 4.350 0.000 0.000 0.301 152 T C -2.788 171.952 174.700 0.065 0.000 1.299 152 T CA -0.691 61.479 62.100 0.118 0.000 1.005 152 T CB 1.682 70.626 68.868 0.126 0.000 1.377 152 T HN 0.003 nan 8.240 nan 0.000 0.504 153 P HA 0.310 nan 4.420 nan 0.000 0.257 153 P C 0.013 177.288 177.300 -0.042 0.000 1.325 153 P CA -0.263 62.863 63.100 0.043 0.000 0.850 153 P CB -0.067 31.717 31.700 0.140 0.000 1.324 154 L N 0.665 121.783 121.223 -0.176 0.000 2.417 154 L HA 0.301 4.641 4.340 0.000 0.000 0.268 154 L C 1.086 177.708 176.870 -0.413 0.000 1.158 154 L CA 0.090 54.690 54.840 -0.399 0.000 0.819 154 L CB 0.639 42.355 42.059 -0.573 0.000 1.112 154 L HN 0.011 nan 8.230 nan 0.000 0.458 155 T N -1.452 112.742 114.554 -0.601 0.000 2.907 155 T HA 0.688 5.038 4.350 0.000 0.000 0.292 155 T C -0.813 173.387 174.700 -0.832 0.000 1.043 155 T CA -0.651 61.175 62.100 -0.456 0.000 1.003 155 T CB 1.559 70.308 68.868 -0.199 0.000 1.084 155 T HN 0.164 nan 8.240 nan 0.000 0.483 156 F N 0.629 120.515 119.950 -0.107 0.000 2.539 156 F HA 0.544 5.071 4.527 -0.000 0.000 0.328 156 F C 0.242 176.005 175.800 -0.061 0.000 1.148 156 F CA -0.649 57.223 58.000 -0.214 0.000 0.940 156 F CB 2.494 41.208 39.000 -0.477 0.000 1.194 156 F HN 0.621 nan 8.300 nan 0.000 0.438 157 T N 3.174 117.736 114.554 0.013 0.000 2.792 157 T HA 0.363 4.713 4.350 0.000 0.000 0.280 157 T C -0.227 174.241 174.700 -0.386 0.000 0.990 157 T CA -0.743 61.306 62.100 -0.085 0.000 0.960 157 T CB 1.340 70.152 68.868 -0.094 0.000 0.939 157 T HN 0.513 nan 8.240 nan 0.000 0.439 158 R N 2.871 123.025 120.500 -0.578 0.000 2.389 158 R HA 0.506 4.846 4.340 0.000 0.000 0.295 158 R C -0.188 175.774 176.300 -0.563 0.000 1.075 158 R CA -0.298 55.172 56.100 -1.051 0.000 1.005 158 R CB 0.184 30.042 30.300 -0.738 0.000 0.987 158 R HN 0.558 nan 8.270 nan 0.000 0.452 159 V N 2.170 121.731 119.914 -0.588 0.000 3.155 159 V HA 0.530 4.651 4.120 0.000 0.000 0.313 159 V C -1.370 174.391 176.094 -0.555 0.000 1.162 159 V CA -0.979 61.105 62.300 -0.359 0.000 1.048 159 V CB 1.830 33.531 31.823 -0.202 0.000 1.092 159 V HN 0.752 nan 8.190 nan 0.000 0.447 160 Y N 1.232 121.464 120.300 -0.113 0.000 2.562 160 Y HA 0.798 5.348 4.550 0.000 0.000 0.363 160 Y C 0.399 175.969 175.900 -0.550 0.000 0.991 160 Y CA -0.010 57.977 58.100 -0.188 0.000 1.121 160 Y CB 0.924 39.383 38.460 -0.001 0.000 1.159 160 Y HN 0.930 nan 8.280 nan 0.000 0.651 161 S N 0.757 115.945 115.700 -0.853 0.000 2.537 161 S HA 0.409 4.879 4.470 0.000 0.000 0.271 161 S C 0.377 174.426 174.600 -0.917 0.000 1.148 161 S CA -1.008 56.726 58.200 -0.777 0.000 0.868 161 S CB 1.121 64.111 63.200 -0.350 0.000 1.115 161 S HN 0.477 nan 8.310 nan 0.000 0.461 162 R N 2.013 122.044 120.500 -0.782 0.000 2.339 162 R HA 0.095 4.435 4.340 0.000 0.000 0.199 162 R C -0.162 176.076 176.300 -0.103 0.000 1.018 162 R CA 0.390 56.271 56.100 -0.366 0.000 1.036 162 R CB -0.845 29.351 30.300 -0.174 0.000 0.899 162 R HN 0.587 nan 8.270 nan 0.000 0.473 163 D N 1.281 121.589 120.400 -0.153 0.000 2.340 163 D HA 0.122 4.762 4.640 0.000 0.000 0.220 163 D C 0.491 176.762 176.300 -0.049 0.000 1.039 163 D CA 0.141 54.095 54.000 -0.077 0.000 0.866 163 D CB 0.291 41.033 40.800 -0.096 0.000 0.913 163 D HN 0.186 nan 8.370 nan 0.000 0.523 164 A N 0.963 123.766 122.820 -0.028 0.000 2.448 164 A HA 0.003 4.323 4.320 0.000 0.000 0.239 164 A C 1.164 178.762 177.584 0.024 0.000 1.080 164 A CA -0.067 51.969 52.037 -0.003 0.000 0.779 164 A CB 0.610 19.657 19.000 0.079 0.000 1.026 164 A HN -0.080 nan 8.150 nan 0.000 0.499 165 D N 0.300 120.665 120.400 -0.059 0.000 2.097 165 D HA -0.032 4.608 4.640 0.000 0.000 0.197 165 D C 0.304 176.624 176.300 0.032 0.000 0.984 165 D CA 1.546 55.461 54.000 -0.141 0.000 0.826 165 D CB -0.023 40.414 40.800 -0.605 0.000 0.973 165 D HN 0.527 nan 8.370 nan 0.000 0.460 166 I N 1.863 122.463 120.570 0.050 0.000 2.371 166 I HA 0.118 4.288 4.170 0.000 0.000 0.282 166 I C -0.533 175.714 176.117 0.217 0.000 1.031 166 I CA -0.520 60.882 61.300 0.169 0.000 1.180 166 I CB 2.110 40.192 38.000 0.136 0.000 1.336 166 I HN -0.358 nan 8.210 nan 0.000 0.467 167 V N 7.612 127.672 119.914 0.244 0.000 2.406 167 V HA 0.357 4.477 4.120 0.000 0.000 0.272 167 V C 0.314 176.510 176.094 0.171 0.000 1.043 167 V CA -0.284 62.162 62.300 0.244 0.000 0.915 167 V CB 1.415 33.426 31.823 0.314 0.000 0.988 167 V HN 0.469 nan 8.190 nan 0.000 0.466 168 I N 6.022 126.602 120.570 0.016 0.000 2.359 168 I HA 0.542 4.712 4.170 0.000 0.000 0.294 168 I C -0.020 176.027 176.117 -0.117 0.000 0.987 168 I CA -0.236 61.043 61.300 -0.034 0.000 1.225 168 I CB 1.456 39.288 38.000 -0.280 0.000 1.366 168 I HN 0.792 nan 8.210 nan 0.000 0.466 169 Q N 5.414 125.218 119.800 0.007 0.000 2.418 169 Q HA 0.567 4.907 4.340 0.000 0.000 0.282 169 Q C -1.960 174.024 176.000 -0.026 0.000 1.044 169 Q CA -0.788 54.996 55.803 -0.032 0.000 0.813 169 Q CB 2.218 30.914 28.738 -0.070 0.000 1.428 169 Q HN 0.387 nan 8.270 nan 0.000 0.402 170 F N 0.573 120.548 119.950 0.042 0.000 2.436 170 F HA 0.836 5.363 4.527 0.000 0.000 0.340 170 F C 0.665 176.496 175.800 0.051 0.000 1.113 170 F CA 0.040 58.088 58.000 0.080 0.000 1.022 170 F CB 2.390 41.418 39.000 0.047 0.000 1.128 170 F HN 0.792 nan 8.300 nan 0.000 0.466 171 G N 0.913 109.836 108.800 0.205 0.000 2.725 171 G HA2 0.684 4.644 3.960 0.000 0.000 0.288 171 G HA3 0.684 4.644 3.960 0.000 0.000 0.288 171 G C -1.851 173.179 174.900 0.217 0.000 1.399 171 G CA -0.918 44.265 45.100 0.138 0.000 0.859 171 G HN 0.736 nan 8.290 nan 0.000 0.479 172 V N -2.767 117.291 119.914 0.240 0.000 2.789 172 V HA 0.881 5.001 4.120 0.000 0.000 0.311 172 V C 0.898 177.175 176.094 0.305 0.000 1.073 172 V CA 0.438 62.898 62.300 0.266 0.000 0.921 172 V CB 0.588 32.514 31.823 0.172 0.000 1.009 172 V HN 2.878 nan 8.190 nan 0.000 0.426 173 A N 3.151 126.166 122.820 0.325 0.000 5.481 173 A HA -0.254 4.066 4.320 0.000 0.000 0.318 173 A C 0.411 178.174 177.584 0.299 0.000 1.837 173 A CA 1.648 53.842 52.037 0.261 0.000 0.717 173 A CB -2.151 16.950 19.000 0.167 0.000 1.349 173 A HN 1.315 nan 8.150 nan 0.000 0.388 174 E N 1.732 122.045 120.200 0.188 0.000 2.324 174 E HA 0.395 4.745 4.350 0.000 0.000 0.271 174 E C 0.486 177.196 176.600 0.184 0.000 1.028 174 E CA 0.734 57.206 56.400 0.120 0.000 0.890 174 E CB 0.184 29.916 29.700 0.052 0.000 1.004 174 E HN 0.706 nan 8.360 nan 0.000 0.431 175 H N 2.413 121.515 119.070 0.054 0.000 2.767 175 H HA 0.350 4.906 4.556 0.000 0.000 0.235 175 H C 0.773 176.141 175.328 0.066 0.000 1.256 175 H CA -0.025 56.062 56.048 0.064 0.000 0.957 175 H CB 0.213 30.017 29.762 0.071 0.000 2.117 175 H HN 0.706 nan 8.280 nan 0.000 0.602 176 G N 1.856 110.604 108.800 -0.087 0.000 3.102 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.200 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.200 176 G C -0.133 174.738 174.900 -0.047 0.000 1.685 176 G CA 0.021 45.100 45.100 -0.035 0.000 1.299 176 G HN 0.640 nan 8.290 nan 0.000 0.576 177 D N 1.226 121.595 120.400 -0.052 0.000 2.377 177 D HA 0.494 5.134 4.640 0.000 0.000 0.245 177 D C 1.326 177.626 176.300 -0.000 0.000 1.196 177 D CA 0.292 54.339 54.000 0.079 0.000 0.962 177 D CB 0.584 41.596 40.800 0.354 0.000 1.127 177 D HN 0.807 nan 8.370 nan 0.000 0.471 178 G N -0.749 108.040 108.800 -0.018 0.000 3.295 178 G HA2 0.061 4.021 3.960 0.000 0.000 0.231 178 G HA3 0.061 4.021 3.960 0.000 0.000 0.231 178 G C -0.677 173.888 174.900 -0.557 0.000 1.277 178 G CA -0.195 44.730 45.100 -0.292 0.000 1.013 178 G HN 0.410 nan 8.290 nan 0.000 0.509 179 Y N 0.764 121.064 120.300 0.000 0.000 2.584 179 Y HA 0.289 4.839 4.550 -0.000 0.000 0.358 179 Y C -2.109 173.768 175.900 -0.038 0.000 1.028 179 Y CA -2.792 55.322 58.100 0.025 0.000 1.148 179 Y CB 1.411 39.920 38.460 0.082 0.000 1.126 179 Y HN 0.044 nan 8.280 nan 0.000 0.658 180 P HA 0.008 nan 4.420 nan 0.000 0.269 180 P C -0.228 177.098 177.300 0.044 0.000 1.215 180 P CA 0.144 63.260 63.100 0.027 0.000 0.780 180 P CB 1.099 32.828 31.700 0.049 0.000 0.898 181 F N 1.313 121.411 119.950 0.246 0.000 2.390 181 F HA 0.122 4.649 4.527 -0.000 0.000 0.307 181 F C 1.623 177.463 175.800 0.066 0.000 1.227 181 F CA 0.168 58.226 58.000 0.098 0.000 1.179 181 F CB -0.019 38.994 39.000 0.022 0.000 1.280 181 F HN 0.318 nan 8.300 nan 0.000 0.548 182 D N -1.037 119.520 120.400 0.261 0.000 2.593 182 D HA 0.372 5.012 4.640 0.000 0.000 0.241 182 D C 0.690 177.038 176.300 0.079 0.000 1.257 182 D CA 0.192 54.271 54.000 0.131 0.000 0.828 182 D CB -0.064 40.790 40.800 0.089 0.000 1.049 182 D HN 0.760 nan 8.370 nan 0.000 0.490 183 G N 0.880 109.731 108.800 0.084 0.000 2.698 183 G HA2 -0.270 3.690 3.960 0.000 0.000 0.233 183 G HA3 -0.270 3.690 3.960 0.000 0.000 0.233 183 G C -0.261 174.628 174.900 -0.018 0.000 1.352 183 G CA -0.464 44.656 45.100 0.034 0.000 0.879 183 G HN 0.512 nan 8.290 nan 0.000 0.567 184 K N 1.556 121.939 120.400 -0.029 0.000 2.550 184 K HA 0.321 4.641 4.320 0.000 0.000 0.280 184 K C 1.072 177.644 176.600 -0.046 0.000 0.987 184 K CA 1.521 57.777 56.287 -0.052 0.000 1.048 184 K CB -0.202 32.274 32.500 -0.040 0.000 0.879 184 K HN 0.833 nan 8.250 nan 0.000 0.491 185 D N 1.385 121.753 120.400 -0.053 0.000 3.841 185 D HA -0.248 4.392 4.640 0.000 0.000 0.276 185 D C 0.797 177.038 176.300 -0.098 0.000 2.088 185 D CA 1.650 55.627 54.000 -0.039 0.000 1.152 185 D CB -1.085 39.730 40.800 0.025 0.000 0.944 185 D HN 0.850 nan 8.370 nan 0.000 1.144 186 G N -0.501 108.254 108.800 -0.074 0.000 2.561 186 G HA2 -0.242 3.718 3.960 0.000 0.000 0.289 186 G HA3 -0.242 3.718 3.960 0.000 0.000 0.289 186 G C 0.001 174.828 174.900 -0.121 0.000 1.169 186 G CA 0.542 45.602 45.100 -0.068 0.000 0.980 186 G HN 1.123 nan 8.290 nan 0.000 0.550 187 L N 1.859 123.039 121.223 -0.072 0.000 2.534 187 L HA 0.478 4.818 4.340 0.000 0.000 0.271 187 L C 1.530 178.288 176.870 -0.186 0.000 1.178 187 L CA 0.742 55.539 54.840 -0.072 0.000 0.907 187 L CB 0.530 42.627 42.059 0.063 0.000 1.164 187 L HN 0.505 nan 8.230 nan 0.000 0.482 188 L N 5.091 126.156 121.223 -0.263 0.000 2.354 188 L HA 0.484 4.824 4.340 0.000 0.000 0.212 188 L C 0.820 177.520 176.870 -0.284 0.000 1.091 188 L CA 0.547 55.176 54.840 -0.351 0.000 0.828 188 L CB -0.382 41.424 42.059 -0.421 0.000 0.973 188 L HN 0.850 nan 8.230 nan 0.000 0.461 189 A N -0.990 121.671 122.820 -0.265 0.000 2.361 189 A HA 0.545 4.865 4.320 0.000 0.000 0.297 189 A C -1.608 175.884 177.584 -0.153 0.000 1.036 189 A CA -0.583 51.250 52.037 -0.339 0.000 0.589 189 A CB 0.719 19.372 19.000 -0.578 0.000 1.418 189 A HN 0.345 nan 8.150 nan 0.000 0.539 190 H N -1.784 117.200 119.070 -0.143 0.000 3.068 190 H HA 0.812 5.368 4.556 0.000 0.000 0.342 190 H C -0.844 174.301 175.328 -0.305 0.000 1.284 190 H CA -0.631 55.206 56.048 -0.352 0.000 1.181 190 H CB 1.495 30.818 29.762 -0.732 0.000 1.898 190 H HN 1.854 nan 8.280 nan 0.000 0.540 191 A N 2.065 124.818 122.820 -0.112 0.000 2.486 191 A HA 0.572 4.892 4.320 0.000 0.000 0.300 191 A C -1.714 175.854 177.584 -0.028 0.000 1.048 191 A CA -0.742 51.302 52.037 0.012 0.000 0.696 191 A CB 1.264 20.331 19.000 0.112 0.000 1.278 191 A HN 0.403 nan 8.150 nan 0.000 0.405 192 F N 2.860 122.813 119.950 0.005 0.000 2.396 192 F HA 0.457 4.984 4.527 -0.000 0.000 0.343 192 F C -1.549 174.200 175.800 -0.085 0.000 1.104 192 F CA -2.074 55.848 58.000 -0.131 0.000 1.161 192 F CB 0.754 39.614 39.000 -0.234 0.000 1.146 192 F HN 0.345 nan 8.300 nan 0.000 0.522 193 P HA 0.079 nan 4.420 nan 0.000 0.271 193 P C -2.680 174.499 177.300 -0.201 0.000 1.233 193 P CA -1.249 61.800 63.100 -0.086 0.000 0.789 193 P CB -0.060 31.555 31.700 -0.140 0.000 0.951 194 P HA 0.145 nan 4.420 nan 0.000 0.266 194 P C 0.409 177.244 177.300 -0.776 0.000 1.180 194 P CA 1.368 63.766 63.100 -1.169 0.000 0.765 194 P CB -0.167 30.651 31.700 -1.469 0.000 0.806 195 G N 1.994 110.310 108.800 -0.807 0.000 2.356 195 G HA2 0.260 4.220 3.960 0.000 0.000 0.300 195 G HA3 0.260 4.220 3.960 0.000 0.000 0.300 195 G C -3.356 171.540 174.900 -0.006 0.000 1.331 195 G CA -0.817 44.107 45.100 -0.292 0.000 0.905 195 G HN 0.367 nan 8.290 nan 0.000 0.587 196 P HA 0.569 nan 4.420 nan 0.000 0.278 196 P C 1.105 178.426 177.300 0.035 0.000 1.266 196 P CA 1.261 64.406 63.100 0.075 0.000 0.807 196 P CB 1.311 33.031 31.700 0.033 0.000 1.094 197 G N 1.075 109.902 108.800 0.045 0.000 2.583 197 G HA2 -0.364 3.596 3.960 0.000 0.000 0.292 197 G HA3 -0.364 3.596 3.960 0.000 0.000 0.292 197 G C 0.934 175.825 174.900 -0.014 0.000 1.203 197 G CA 0.306 45.410 45.100 0.007 0.000 0.987 197 G HN 0.558 nan 8.290 nan 0.000 0.554 198 I N 1.596 122.088 120.570 -0.130 0.000 2.614 198 I HA -0.030 4.140 4.170 0.000 0.000 0.258 198 I C 1.007 176.918 176.117 -0.343 0.000 1.189 198 I CA 0.850 61.971 61.300 -0.300 0.000 1.462 198 I CB -0.323 37.326 38.000 -0.585 0.000 1.092 198 I HN 0.394 nan 8.210 nan 0.000 0.442 199 Q N 0.820 120.512 119.800 -0.180 0.000 2.315 199 Q HA 0.078 4.418 4.340 0.000 0.000 0.289 199 Q C 1.130 177.220 176.000 0.151 0.000 1.044 199 Q CA 1.157 56.932 55.803 -0.047 0.000 0.920 199 Q CB 0.360 29.049 28.738 -0.082 0.000 1.214 199 Q HN 0.591 nan 8.270 nan 0.000 0.392 200 G N 2.672 111.615 108.800 0.238 0.000 2.225 200 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 200 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 200 G C -0.183 174.951 174.900 0.389 0.000 0.988 200 G CA 0.199 45.579 45.100 0.467 0.000 0.625 200 G HN 0.581 nan 8.290 nan 0.000 0.527 201 D N 0.948 121.522 120.400 0.289 0.000 2.339 201 D HA 0.620 5.261 4.640 0.000 0.000 0.245 201 D C 0.495 176.963 176.300 0.280 0.000 1.115 201 D CA 0.973 55.131 54.000 0.264 0.000 0.917 201 D CB 1.393 42.301 40.800 0.180 0.000 1.192 201 D HN 0.848 nan 8.370 nan 0.000 0.428 202 A N 1.948 124.937 122.820 0.281 0.000 2.319 202 A HA 0.470 4.790 4.320 0.000 0.000 0.310 202 A C -1.016 176.743 177.584 0.291 0.000 1.152 202 A CA -0.631 51.523 52.037 0.194 0.000 0.783 202 A CB 0.551 19.706 19.000 0.259 0.000 1.184 202 A HN 0.654 nan 8.150 nan 0.000 0.474 203 H N 1.141 120.253 119.070 0.070 0.000 2.466 203 H HA 0.541 5.097 4.556 0.000 0.000 0.338 203 H C -1.526 173.631 175.328 -0.285 0.000 1.091 203 H CA -0.488 55.622 56.048 0.104 0.000 1.207 203 H CB 1.711 31.745 29.762 0.453 0.000 1.466 203 H HN 0.576 nan 8.280 nan 0.000 0.493 204 F N 1.089 120.929 119.950 -0.182 0.000 2.458 204 F HA 0.085 4.612 4.527 0.000 0.000 0.336 204 F C 0.430 175.957 175.800 -0.456 0.000 1.114 204 F CA -1.048 56.695 58.000 -0.429 0.000 0.987 204 F CB 1.226 39.703 39.000 -0.873 0.000 1.130 204 F HN 0.518 nan 8.300 nan 0.000 0.458 205 D N 2.407 122.376 120.400 -0.719 0.000 2.348 205 D HA -0.028 4.612 4.640 0.000 0.000 0.259 205 D C 0.631 176.988 176.300 0.095 0.000 1.296 205 D CA 0.329 53.813 54.000 -0.860 0.000 0.931 205 D CB 0.400 40.529 40.800 -1.118 0.000 1.067 205 D HN 0.487 nan 8.370 nan 0.000 0.503 206 D N 2.325 122.869 120.400 0.239 0.000 2.371 206 D HA -0.079 4.561 4.640 0.000 0.000 0.234 206 D C 0.596 176.987 176.300 0.152 0.000 1.049 206 D CA 0.269 54.500 54.000 0.385 0.000 0.907 206 D CB 0.287 41.285 40.800 0.331 0.000 0.891 206 D HN 0.341 nan 8.370 nan 0.000 0.531 207 D N -0.001 120.421 120.400 0.038 0.000 2.355 207 D HA -0.024 4.616 4.640 0.000 0.000 0.218 207 D C 0.398 176.632 176.300 -0.111 0.000 1.004 207 D CA 0.392 54.383 54.000 -0.015 0.000 0.880 207 D CB 0.321 41.120 40.800 -0.002 0.000 0.911 207 D HN 0.269 nan 8.370 nan 0.000 0.528 208 E N 0.392 120.452 120.200 -0.234 0.000 2.345 208 E HA 0.157 4.507 4.350 0.000 0.000 0.259 208 E C -0.066 176.231 176.600 -0.506 0.000 1.117 208 E CA -0.789 55.330 56.400 -0.468 0.000 0.913 208 E CB 1.311 30.419 29.700 -0.985 0.000 1.057 208 E HN -0.039 nan 8.360 nan 0.000 0.432 209 L N 2.517 123.481 121.223 -0.432 0.000 2.270 209 L HA 0.251 4.591 4.340 0.000 0.000 0.286 209 L C -1.250 175.419 176.870 -0.335 0.000 1.059 209 L CA -0.289 54.375 54.840 -0.293 0.000 0.839 209 L CB -0.133 41.799 42.059 -0.212 0.000 1.221 209 L HN 0.350 nan 8.230 nan 0.000 0.431 210 W N 4.652 125.966 121.300 0.024 0.000 2.311 210 W HA 0.537 5.197 4.660 -0.000 0.000 0.310 210 W C 0.884 177.399 176.519 -0.008 0.000 1.274 210 W CA 0.065 57.431 57.345 0.034 0.000 1.215 210 W CB 1.319 30.807 29.460 0.048 0.000 1.227 210 W HN 0.654 nan 8.180 nan 0.000 0.523 211 S N 2.309 118.168 115.700 0.265 0.000 3.359 211 S HA 0.812 5.282 4.470 0.000 0.000 0.323 211 S C -1.393 173.305 174.600 0.163 0.000 1.143 211 S CA -0.573 57.705 58.200 0.130 0.000 0.989 211 S CB 0.372 63.585 63.200 0.021 0.000 1.375 211 S HN 0.352 nan 8.310 nan 0.000 0.728 212 L N 0.316 121.596 121.223 0.094 0.000 2.622 212 L HA 0.648 4.988 4.340 0.000 0.000 0.258 212 L C 0.435 177.325 176.870 0.032 0.000 0.996 212 L CA -0.226 54.692 54.840 0.130 0.000 0.858 212 L CB 1.577 43.691 42.059 0.091 0.000 1.449 212 L HN 1.101 nan 8.230 nan 0.000 0.411 213 G N 1.366 110.222 108.800 0.093 0.000 2.692 213 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 213 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 213 G C -0.451 173.902 174.900 -0.912 0.000 1.340 213 G CA -0.259 44.726 45.100 -0.191 0.000 0.896 213 G HN 0.624 nan 8.290 nan 0.000 0.570 214 K N 0.529 120.350 120.400 -0.965 0.000 2.286 214 K HA 0.509 4.829 4.320 0.000 0.000 0.256 214 K C 0.877 177.225 176.600 -0.420 0.000 0.999 214 K CA 0.923 56.713 56.287 -0.829 0.000 0.908 214 K CB 0.278 32.546 32.500 -0.385 0.000 0.981 214 K HN 2.240 nan 8.250 nan 0.000 0.500 392 G N -0.941 107.625 108.800 -0.389 0.000 2.728 392 G HA2 -0.008 3.952 3.960 0.000 0.000 0.294 392 G HA3 -0.008 3.952 3.960 0.000 0.000 0.294 392 G C -1.609 172.918 174.900 -0.620 0.000 1.342 392 G CA -0.475 44.355 45.100 -0.450 0.000 0.866 392 G HN 0.688 nan 8.290 nan 0.000 0.534 393 Y N -0.169 119.921 120.300 -0.350 0.000 2.429 393 Y HA 0.650 5.200 4.550 0.000 0.000 0.342 393 Y C 0.926 176.881 175.900 0.092 0.000 1.004 393 Y CA -0.051 57.809 58.100 -0.399 0.000 1.075 393 Y CB 2.276 40.270 38.460 -0.777 0.000 1.214 393 Y HN 0.769 nan 8.280 nan 0.000 0.455 394 S N 3.163 119.153 115.700 0.484 0.000 2.465 394 S HA 0.030 4.500 4.470 0.000 0.000 0.280 394 S C 1.012 175.942 174.600 0.549 0.000 1.232 394 S CA -0.568 57.951 58.200 0.532 0.000 1.066 394 S CB 0.054 63.639 63.200 0.641 0.000 0.929 394 S HN 0.723 nan 8.310 nan 0.000 0.494 395 L N 7.131 128.618 121.223 0.440 0.000 2.131 395 L HA 0.078 4.418 4.340 0.000 0.000 0.210 395 L C 1.653 178.569 176.870 0.076 0.000 1.092 395 L CA 1.842 56.759 54.840 0.127 0.000 0.759 395 L CB -1.006 40.962 42.059 -0.151 0.000 0.903 395 L HN 0.848 nan 8.230 nan 0.000 0.435 396 F N -0.164 119.804 119.950 0.030 0.000 2.051 396 F HA -0.224 4.303 4.527 0.000 0.000 0.296 396 F C 2.037 177.867 175.800 0.050 0.000 1.122 396 F CA 1.992 59.998 58.000 0.011 0.000 1.201 396 F CB -0.612 38.417 39.000 0.048 0.000 0.978 396 F HN 0.047 nan 8.300 nan 0.000 0.472 397 L N -0.598 120.560 121.223 -0.109 0.000 2.056 397 L HA -0.192 4.148 4.340 0.000 0.000 0.207 397 L C 2.409 179.264 176.870 -0.025 0.000 1.078 397 L CA 1.065 55.778 54.840 -0.211 0.000 0.749 397 L CB -0.903 41.178 42.059 0.036 0.000 0.901 397 L HN 0.034 nan 8.230 nan 0.000 0.433 398 V N 0.171 120.197 119.914 0.187 0.000 2.343 398 V HA -0.284 3.836 4.120 0.000 0.000 0.247 398 V C 2.769 178.913 176.094 0.084 0.000 1.051 398 V CA 1.806 64.234 62.300 0.213 0.000 1.036 398 V CB -0.887 31.176 31.823 0.399 0.000 0.654 398 V HN 0.473 nan 8.190 nan 0.000 0.451 399 A N 0.089 122.899 122.820 -0.016 0.000 1.877 399 A HA -0.129 4.191 4.320 0.000 0.000 0.216 399 A C 2.461 179.583 177.584 -0.769 0.000 1.186 399 A CA 2.110 53.917 52.037 -0.383 0.000 0.620 399 A CB -0.874 17.898 19.000 -0.378 0.000 0.822 399 A HN 0.574 nan 8.150 nan 0.000 0.443 400 A N -0.836 121.726 122.820 -0.430 0.000 1.917 400 A HA -0.251 4.069 4.320 0.000 0.000 0.219 400 A C 2.027 179.678 177.584 0.113 0.000 1.182 400 A CA 2.297 54.218 52.037 -0.193 0.000 0.633 400 A CB -0.958 17.799 19.000 -0.405 0.000 0.819 400 A HN 0.822 nan 8.150 nan 0.000 0.448 401 H N -0.847 118.190 119.070 -0.054 0.000 2.321 401 H HA -0.113 4.443 4.556 0.000 0.000 0.300 401 H C 2.223 177.527 175.328 -0.041 0.000 1.087 401 H CA 1.955 58.011 56.048 0.014 0.000 1.319 401 H CB 0.009 29.773 29.762 0.003 0.000 1.379 401 H HN 0.364 nan 8.280 nan 0.000 0.501 402 Q N -0.220 119.607 119.800 0.045 0.000 2.124 402 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 402 Q C 2.072 178.118 176.000 0.077 0.000 0.977 402 Q CA 1.005 56.820 55.803 0.020 0.000 0.850 402 Q CB -0.411 28.189 28.738 -0.230 0.000 0.901 402 Q HN 0.510 nan 8.270 nan 0.000 0.429 403 F N 0.198 120.123 119.950 -0.041 0.000 2.293 403 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 403 F C 2.302 177.926 175.800 -0.293 0.000 1.086 403 F CA 0.666 58.584 58.000 -0.136 0.000 1.375 403 F CB -1.276 37.544 39.000 -0.302 0.000 1.045 403 F HN 0.112 nan 8.300 nan 0.000 0.516 404 G N -0.630 108.054 108.800 -0.193 0.000 2.421 404 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 404 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 404 G C 1.650 176.343 174.900 -0.346 0.000 1.171 404 G CA 0.757 45.493 45.100 -0.607 0.000 0.775 404 G HN 0.310 nan 8.290 nan 0.000 0.543 405 H N 0.927 119.895 119.070 -0.172 0.000 2.321 405 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 405 H C 2.951 178.264 175.328 -0.025 0.000 1.087 405 H CA 1.255 57.233 56.048 -0.116 0.000 1.319 405 H CB -0.636 29.070 29.762 -0.094 0.000 1.379 405 H HN 0.364 nan 8.280 nan 0.000 0.501 406 A N 0.735 123.679 122.820 0.206 0.000 2.131 406 A HA -0.083 4.237 4.320 0.000 0.000 0.220 406 A C 2.426 180.212 177.584 0.337 0.000 1.158 406 A CA 0.932 53.139 52.037 0.283 0.000 0.665 406 A CB -0.637 18.584 19.000 0.368 0.000 0.795 406 A HN 0.321 nan 8.150 nan 0.000 0.460 407 L N -2.130 119.204 121.223 0.185 0.000 2.607 407 L HA 0.262 4.602 4.340 0.000 0.000 0.228 407 L C 1.617 178.581 176.870 0.157 0.000 1.123 407 L CA 0.569 55.551 54.840 0.236 0.000 0.890 407 L CB 0.154 42.214 42.059 0.002 0.000 1.103 407 L HN 0.550 nan 8.230 nan 0.000 0.468 408 G N 0.058 108.873 108.800 0.026 0.000 2.184 408 G HA2 -0.207 3.753 3.960 0.000 0.000 0.206 408 G HA3 -0.207 3.753 3.960 0.000 0.000 0.206 408 G C 0.164 175.044 174.900 -0.032 0.000 0.995 408 G CA -0.538 44.546 45.100 -0.028 0.000 0.651 408 G HN 0.119 nan 8.290 nan 0.000 0.511 409 L N 1.386 122.571 121.223 -0.064 0.000 2.397 409 L HA 0.435 4.775 4.340 0.000 0.000 0.271 409 L C 0.223 177.061 176.870 -0.053 0.000 1.148 409 L CA -0.495 54.293 54.840 -0.087 0.000 0.825 409 L CB 0.536 42.482 42.059 -0.188 0.000 1.117 409 L HN 0.087 nan 8.230 nan 0.000 0.456 410 D N -0.426 119.956 120.400 -0.029 0.000 2.487 410 D HA 0.278 4.918 4.640 0.000 0.000 0.262 410 D C -0.217 176.100 176.300 0.029 0.000 1.130 410 D CA -0.506 53.488 54.000 -0.010 0.000 1.038 410 D CB 0.611 41.404 40.800 -0.011 0.000 1.142 410 D HN 0.433 nan 8.370 nan 0.000 0.575 411 H N -0.553 118.573 119.070 0.093 0.000 2.852 411 H HA 0.168 4.724 4.556 0.000 0.000 0.362 411 H C 0.357 175.724 175.328 0.065 0.000 1.122 411 H CA 0.123 56.220 56.048 0.081 0.000 1.419 411 H CB 0.781 30.605 29.762 0.103 0.000 1.401 411 H HN 0.030 nan 8.280 nan 0.000 0.609 412 S N 0.292 116.131 115.700 0.233 0.000 2.608 412 S HA 0.110 4.580 4.470 0.000 0.000 0.291 412 S C 1.034 175.758 174.600 0.207 0.000 1.146 412 S CA -0.358 57.939 58.200 0.162 0.000 1.043 412 S CB 1.031 64.302 63.200 0.119 0.000 1.037 412 S HN 0.725 nan 8.310 nan 0.000 0.520 413 S N 2.169 117.947 115.700 0.131 0.000 2.548 413 S HA 0.170 4.640 4.470 0.000 0.000 0.215 413 S C 0.197 174.820 174.600 0.038 0.000 0.976 413 S CA -0.268 58.013 58.200 0.135 0.000 0.908 413 S CB -0.250 62.993 63.200 0.071 0.000 0.781 413 S HN 0.479 nan 8.310 nan 0.000 0.519 414 V N 3.977 123.856 119.914 -0.059 0.000 2.408 414 V HA 0.250 4.370 4.120 0.000 0.000 0.267 414 V C -1.490 174.300 176.094 -0.507 0.000 1.047 414 V CA -1.544 60.597 62.300 -0.264 0.000 0.937 414 V CB 0.846 32.451 31.823 -0.363 0.000 0.999 414 V HN 0.171 nan 8.190 nan 0.000 0.472 415 P HA -0.131 nan 4.420 nan 0.000 0.217 415 P C 0.968 177.872 177.300 -0.660 0.000 1.148 415 P CA 1.046 63.409 63.100 -1.227 0.000 0.828 415 P CB 0.329 31.596 31.700 -0.721 0.000 0.783 416 E N -1.213 118.735 120.200 -0.420 0.000 2.479 416 E HA 0.203 4.553 4.350 0.000 0.000 0.193 416 E C 0.736 177.227 176.600 -0.181 0.000 1.049 416 E CA -0.115 56.150 56.400 -0.225 0.000 0.870 416 E CB -0.320 29.337 29.700 -0.072 0.000 0.944 416 E HN 0.164 nan 8.360 nan 0.000 0.492 417 A N 0.494 123.145 122.820 -0.282 0.000 2.322 417 A HA 0.260 4.580 4.320 0.000 0.000 0.269 417 A C 0.957 178.565 177.584 0.040 0.000 1.094 417 A CA -0.463 51.504 52.037 -0.117 0.000 0.807 417 A CB 0.412 19.322 19.000 -0.149 0.000 1.047 417 A HN 0.261 nan 8.150 nan 0.000 0.487 418 L N 1.330 122.598 121.223 0.074 0.000 2.141 418 L HA -0.059 4.281 4.340 0.000 0.000 0.209 418 L C 1.646 178.679 176.870 0.271 0.000 1.094 418 L CA 1.836 56.742 54.840 0.109 0.000 0.763 418 L CB -0.366 41.714 42.059 0.036 0.000 0.908 418 L HN 0.642 nan 8.230 nan 0.000 0.437 419 M N -0.993 118.734 119.600 0.212 0.000 2.628 419 M HA 0.028 4.508 4.480 0.000 0.000 0.232 419 M C -0.193 176.291 176.300 0.307 0.000 1.128 419 M CA -0.132 55.273 55.300 0.175 0.000 1.040 419 M CB -1.534 31.098 32.600 0.053 0.000 1.608 419 M HN 0.183 nan 8.290 nan 0.000 0.507 420 Y N 4.410 124.770 120.300 0.101 0.000 2.402 420 Y HA 0.193 4.742 4.550 -0.000 0.000 0.333 420 Y C -1.567 174.280 175.900 -0.088 0.000 1.076 420 Y CA -2.560 55.531 58.100 -0.015 0.000 1.299 420 Y CB 0.611 39.035 38.460 -0.060 0.000 1.197 420 Y HN 0.066 nan 8.280 nan 0.000 0.517 421 P HA 0.016 nan 4.420 nan 0.000 0.237 421 P C -0.896 176.040 177.300 -0.607 0.000 1.701 421 P CA 0.495 63.134 63.100 -0.769 0.000 0.955 421 P CB -0.266 30.803 31.700 -1.052 0.000 1.937 422 M N 1.657 120.999 119.600 -0.429 0.000 2.274 422 M HA 0.152 4.632 4.480 0.000 0.000 0.272 422 M C -1.478 174.803 176.300 -0.032 0.000 1.053 422 M CA -1.064 54.116 55.300 -0.201 0.000 0.978 422 M CB 2.123 34.621 32.600 -0.171 0.000 1.836 422 M HN 0.006 nan 8.290 nan 0.000 0.484 423 Y N 5.415 125.680 120.300 -0.058 0.000 2.402 423 Y HA 0.491 5.041 4.550 0.000 0.000 0.333 423 Y C 0.115 176.074 175.900 0.099 0.000 1.076 423 Y CA 0.508 58.628 58.100 0.034 0.000 1.299 423 Y CB 0.480 39.006 38.460 0.110 0.000 1.197 423 Y HN 0.603 nan 8.280 nan 0.000 0.517 424 R N 6.233 126.393 120.500 -0.567 0.000 2.508 424 R HA 0.318 4.658 4.340 0.000 0.000 0.283 424 R C -2.230 173.794 176.300 -0.459 0.000 1.120 424 R CA -0.819 55.093 56.100 -0.314 0.000 0.958 424 R CB 0.512 30.748 30.300 -0.108 0.000 1.215 424 R HN 0.592 nan 8.270 nan 0.000 0.427 425 F N 3.606 123.340 119.950 -0.360 0.000 2.410 425 F HA 0.532 5.059 4.527 0.000 0.000 0.348 425 F C -0.520 175.223 175.800 -0.095 0.000 1.106 425 F CA 0.536 58.412 58.000 -0.208 0.000 1.163 425 F CB 1.434 40.427 39.000 -0.011 0.000 1.129 425 F HN 0.784 nan 8.300 nan 0.000 0.516 426 T N 2.130 116.127 114.554 -0.928 0.000 2.894 426 T HA 0.444 4.794 4.350 0.000 0.000 0.309 426 T C -0.885 173.379 174.700 -0.726 0.000 1.208 426 T CA -1.139 60.632 62.100 -0.548 0.000 1.016 426 T CB 1.530 70.239 68.868 -0.265 0.000 1.192 426 T HN 0.639 nan 8.240 nan 0.000 0.491 427 E N 0.117 120.129 120.200 -0.313 0.000 2.342 427 E HA 0.623 4.973 4.350 0.000 0.000 0.257 427 E C 0.554 177.076 176.600 -0.131 0.000 1.150 427 E CA -0.413 55.883 56.400 -0.172 0.000 0.926 427 E CB 0.710 30.409 29.700 -0.001 0.000 1.074 427 E HN 1.262 nan 8.360 nan 0.000 0.449 428 G N 0.809 109.566 108.800 -0.070 0.000 2.619 428 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 428 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 428 G C -2.731 172.140 174.900 -0.048 0.000 1.256 428 G CA -1.349 43.720 45.100 -0.053 0.000 0.826 428 G HN 0.384 nan 8.290 nan 0.000 0.619 429 P HA 0.235 nan 4.420 nan 0.000 0.261 429 P C -1.591 175.671 177.300 -0.064 0.000 1.183 429 P CA -0.568 62.511 63.100 -0.035 0.000 0.761 429 P CB 0.418 32.091 31.700 -0.044 0.000 0.785 430 P HA -0.067 nan 4.420 nan 0.000 0.217 430 P C 0.038 177.248 177.300 -0.150 0.000 1.150 430 P CA 1.031 64.044 63.100 -0.145 0.000 0.832 430 P CB 0.140 31.700 31.700 -0.234 0.000 0.787 431 L N -0.070 121.046 121.223 -0.178 0.000 2.319 431 L HA 0.150 4.490 4.340 0.000 0.000 0.280 431 L C 0.932 177.783 176.870 -0.032 0.000 1.099 431 L CA -0.397 54.349 54.840 -0.157 0.000 0.828 431 L CB 0.042 41.953 42.059 -0.247 0.000 1.150 431 L HN 0.206 nan 8.230 nan 0.000 0.442 432 H N 3.820 122.851 119.070 -0.065 0.000 2.488 432 H HA 0.175 4.731 4.556 -0.000 0.000 0.347 432 H C 0.482 175.806 175.328 -0.006 0.000 1.174 432 H CA -0.373 55.654 56.048 -0.035 0.000 1.307 432 H CB 1.543 31.287 29.762 -0.029 0.000 1.517 432 H HN 0.558 nan 8.280 nan 0.000 0.554 433 K N 1.294 121.558 120.400 -0.227 0.000 2.160 433 K HA -0.220 4.100 4.320 0.000 0.000 0.206 433 K C 1.361 178.071 176.600 0.183 0.000 1.047 433 K CA 2.105 58.375 56.287 -0.028 0.000 0.930 433 K CB -0.014 32.411 32.500 -0.125 0.000 0.720 433 K HN 0.569 nan 8.250 nan 0.000 0.450 434 D N 0.950 121.619 120.400 0.448 0.000 2.144 434 D HA -0.154 4.486 4.640 0.000 0.000 0.199 434 D C 1.434 177.851 176.300 0.195 0.000 0.984 434 D CA 1.240 55.389 54.000 0.248 0.000 0.834 434 D CB 0.136 41.017 40.800 0.135 0.000 0.955 434 D HN 0.107 nan 8.370 nan 0.000 0.465 435 D N -0.306 120.230 120.400 0.226 0.000 2.097 435 D HA -0.113 4.527 4.640 0.000 0.000 0.197 435 D C 2.329 178.817 176.300 0.314 0.000 0.984 435 D CA 0.712 54.875 54.000 0.272 0.000 0.826 435 D CB -0.256 40.682 40.800 0.230 0.000 0.973 435 D HN 0.180 nan 8.370 nan 0.000 0.460 436 V N 2.116 122.159 119.914 0.216 0.000 2.295 436 V HA -0.231 3.889 4.120 0.000 0.000 0.246 436 V C 2.132 178.342 176.094 0.193 0.000 1.049 436 V CA 1.483 63.903 62.300 0.199 0.000 1.024 436 V CB -0.528 31.361 31.823 0.109 0.000 0.648 436 V HN 0.120 nan 8.190 nan 0.000 0.447 437 N N 0.988 119.781 118.700 0.154 0.000 2.084 437 N HA -0.128 4.612 4.740 0.000 0.000 0.190 437 N C 1.930 177.530 175.510 0.150 0.000 1.030 437 N CA 1.774 54.903 53.050 0.131 0.000 0.849 437 N CB -0.876 37.665 38.487 0.091 0.000 1.012 437 N HN 0.517 nan 8.380 nan 0.000 0.423 438 G N 1.094 109.985 108.800 0.151 0.000 2.446 438 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 438 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 438 G C 1.591 176.597 174.900 0.176 0.000 1.168 438 G CA 0.535 45.718 45.100 0.138 0.000 0.771 438 G HN 0.275 nan 8.290 nan 0.000 0.551 439 I N 0.464 121.175 120.570 0.234 0.000 2.315 439 I HA 0.033 4.203 4.170 0.000 0.000 0.248 439 I C 2.747 179.022 176.117 0.263 0.000 1.117 439 I CA 0.837 62.290 61.300 0.255 0.000 1.404 439 I CB -0.175 38.051 38.000 0.377 0.000 1.071 439 I HN 0.036 nan 8.210 nan 0.000 0.419 440 R N -1.185 119.454 120.500 0.232 0.000 2.115 440 R HA -0.183 4.157 4.340 0.000 0.000 0.230 440 R C 2.189 178.572 176.300 0.139 0.000 1.111 440 R CA 1.194 57.404 56.100 0.184 0.000 0.976 440 R CB -0.538 29.858 30.300 0.161 0.000 0.870 440 R HN 0.435 nan 8.270 nan 0.000 0.445 441 H N 0.369 119.468 119.070 0.048 0.000 2.456 441 H HA -0.015 4.541 4.556 -0.000 0.000 0.296 441 H C 1.597 176.886 175.328 -0.065 0.000 1.079 441 H CA 1.295 57.344 56.048 0.002 0.000 1.322 441 H CB 0.165 29.930 29.762 0.004 0.000 1.388 441 H HN 0.085 nan 8.280 nan 0.000 0.538 442 L N -1.553 119.619 121.223 -0.084 0.000 2.221 442 L HA 0.100 4.440 4.340 0.000 0.000 0.202 442 L C 0.095 176.586 176.870 -0.632 0.000 1.074 442 L CA 0.187 54.779 54.840 -0.414 0.000 0.795 442 L CB 0.118 41.867 42.059 -0.517 0.000 0.960 442 L HN 0.149 nan 8.230 nan 0.000 0.458 443 Y N 0.000 120.290 120.300 -0.016 0.000 2.660 443 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 443 Y CA 0.000 58.050 58.100 -0.083 0.000 1.940 443 Y CB 0.000 38.301 38.460 -0.266 0.000 1.050 443 Y HN 0.000 nan 8.280 nan 0.000 0.758