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 3cqn_1_A DATA FIRST_RESID 81 DATA SEQUENCE EFPAPDPSVL VQNFNISDFN GKWYITSGLN PTFDAFDcQL HEFHTEGDNK DATA SEQUENCE LVGNISWRIK TLDSGFFTRS AVQKFVQDPN QPGVLYNHXX XXXXXXDDWY DATA SEQUENCE ILSSKIENKP EDYIFVYYRG RNDAWDGYGG AVVYTRSSVL PNSIIPELEK DATA SEQUENCE AAKSIGRDFS TFIRTDNTcG 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 81 E HA 0.000 nan 4.350 nan 0.000 0.291 81 E C 0.000 176.508 176.600 -0.153 0.000 1.382 81 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 81 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 82 F N 1.322 121.294 119.950 0.037 0.000 2.497 82 F HA 0.616 5.172 4.527 0.049 0.000 0.331 82 F C -1.279 174.548 175.800 0.044 0.000 1.060 82 F CA -1.814 56.209 58.000 0.039 0.000 0.989 82 F CB 0.495 39.517 39.000 0.036 0.000 1.245 82 F HN 0.446 nan 8.300 nan 0.000 0.486 83 P HA 0.436 nan 4.420 nan 0.000 0.251 83 P C -0.880 176.481 177.300 0.102 0.000 1.289 83 P CA 0.745 63.973 63.100 0.213 0.000 0.676 83 P CB -0.349 31.441 31.700 0.150 0.000 1.294 84 A N -1.582 121.265 122.820 0.044 0.000 4.772 84 A HA -0.084 4.267 4.320 0.053 0.000 0.553 84 A C -2.245 175.285 177.584 -0.089 0.000 1.107 84 A CA 0.340 52.359 52.037 -0.030 0.000 0.419 84 A CB -2.371 16.594 19.000 -0.058 0.000 3.151 84 A HN 0.347 nan 8.150 nan 0.000 0.491 85 P HA 0.365 nan 4.420 nan 0.000 0.179 85 P C -0.321 176.718 177.300 -0.434 0.000 1.002 85 P CA 1.247 63.995 63.100 -0.586 0.000 0.892 85 P CB 0.430 31.615 31.700 -0.858 0.000 0.743 86 D N -1.279 118.969 120.400 -0.253 0.000 3.514 86 D HA -0.047 4.625 4.640 0.053 0.000 0.216 86 D C -2.025 174.222 176.300 -0.088 0.000 1.299 86 D CA -0.136 53.776 54.000 -0.147 0.000 0.712 86 D CB -0.722 39.985 40.800 -0.156 0.000 0.372 86 D HN -0.067 nan 8.370 nan 0.000 0.147 87 P HA -0.139 nan 4.420 nan 0.000 0.216 87 P C 1.447 178.736 177.300 -0.018 0.000 1.150 87 P CA 1.663 64.760 63.100 -0.005 0.000 0.837 87 P CB -0.044 31.665 31.700 0.014 0.000 0.786 88 S N -1.900 113.782 115.700 -0.031 0.000 2.607 88 S HA 0.021 4.523 4.470 0.053 0.000 0.224 88 S C 1.493 176.066 174.600 -0.046 0.000 0.969 88 S CA 0.271 58.453 58.200 -0.031 0.000 0.927 88 S CB -0.966 62.217 63.200 -0.030 0.000 0.772 88 S HN -0.027 nan 8.310 nan 0.000 0.533 89 V N 0.955 120.828 119.914 -0.068 0.000 3.578 89 V HA 0.369 4.521 4.120 0.053 0.000 0.290 89 V C 0.395 176.433 176.094 -0.093 0.000 1.376 89 V CA 0.048 62.292 62.300 -0.093 0.000 1.083 89 V CB -0.180 31.561 31.823 -0.137 0.000 0.911 89 V HN 0.474 nan 8.190 nan 0.000 0.433 90 L N -0.026 121.159 121.223 -0.063 0.000 2.375 90 L HA 0.403 4.774 4.340 0.053 0.000 0.271 90 L C 0.249 177.095 176.870 -0.038 0.000 1.107 90 L CA -0.636 54.174 54.840 -0.049 0.000 0.806 90 L CB 1.224 43.279 42.059 -0.006 0.000 1.146 90 L HN -0.142 nan 8.230 nan 0.000 0.447 91 V N 2.542 122.426 119.914 -0.050 0.000 2.752 91 V HA -0.142 4.010 4.120 0.053 0.000 0.306 91 V C 1.054 177.155 176.094 0.012 0.000 1.099 91 V CA 0.463 62.752 62.300 -0.018 0.000 1.240 91 V CB 0.637 32.442 31.823 -0.031 0.000 0.887 91 V HN 0.824 nan 8.190 nan 0.000 0.499 92 Q N 2.764 122.580 119.800 0.026 0.000 2.396 92 Q HA 0.121 4.493 4.340 0.053 0.000 0.209 92 Q C 0.542 176.571 176.000 0.050 0.000 0.906 92 Q CA 0.381 56.203 55.803 0.031 0.000 0.927 92 Q CB 0.141 28.890 28.738 0.019 0.000 1.069 92 Q HN 1.027 nan 8.270 nan 0.000 0.523 93 N N -1.100 117.639 118.700 0.066 0.000 2.240 93 N HA 0.568 5.340 4.740 0.053 0.000 0.302 93 N C -1.469 174.143 175.510 0.171 0.000 1.106 93 N CA -0.699 52.400 53.050 0.082 0.000 0.778 93 N CB 1.731 40.240 38.487 0.037 0.000 1.431 93 N HN -0.167 nan 8.380 nan 0.000 0.479 94 F N 1.454 121.386 119.950 -0.030 0.000 2.623 94 F HA 0.411 4.988 4.527 0.083 0.000 0.323 94 F C -1.728 174.059 175.800 -0.022 0.000 1.158 94 F CA -0.803 57.173 58.000 -0.041 0.000 1.030 94 F CB 1.789 40.762 39.000 -0.044 0.000 1.280 94 F HN 0.639 nan 8.300 nan 0.000 0.474 95 N N 5.753 124.005 118.700 -0.746 0.000 2.444 95 N HA 0.225 4.997 4.740 0.053 0.000 0.262 95 N C 0.768 175.877 175.510 -0.668 0.000 0.974 95 N CA -0.202 52.555 53.050 -0.490 0.000 0.933 95 N CB 1.144 39.441 38.487 -0.317 0.000 1.137 95 N HN 0.782 nan 8.380 nan 0.000 0.498 96 I N 2.765 123.187 120.570 -0.246 0.000 2.335 96 I HA -0.262 3.940 4.170 0.053 0.000 0.251 96 I C 2.112 178.249 176.117 0.034 0.000 1.129 96 I CA 1.368 62.682 61.300 0.023 0.000 1.402 96 I CB -0.203 37.855 38.000 0.097 0.000 1.069 96 I HN 0.698 nan 8.210 nan 0.000 0.424 97 S N -0.924 114.751 115.700 -0.041 0.000 2.474 97 S HA -0.134 4.367 4.470 0.053 0.000 0.235 97 S C 1.617 176.231 174.600 0.025 0.000 0.997 97 S CA 0.959 59.173 58.200 0.024 0.000 0.949 97 S CB -0.499 62.704 63.200 0.006 0.000 0.766 97 S HN 0.403 nan 8.310 nan 0.000 0.517 98 D N 0.728 121.058 120.400 -0.115 0.000 2.350 98 D HA 0.086 4.757 4.640 0.053 0.000 0.216 98 D C 0.885 177.228 176.300 0.071 0.000 0.968 98 D CA 0.451 54.394 54.000 -0.096 0.000 0.894 98 D CB -0.402 40.208 40.800 -0.317 0.000 0.909 98 D HN 0.450 nan 8.370 nan 0.000 0.520 99 F N 0.838 120.819 119.950 0.051 0.000 2.558 99 F HA 0.014 4.467 4.527 -0.124 0.000 0.298 99 F C 0.768 176.857 175.800 0.482 0.000 1.119 99 F CA 0.003 58.058 58.000 0.091 0.000 1.451 99 F CB -0.285 38.544 39.000 -0.284 0.000 1.091 99 F HN -0.235 nan 8.300 nan 0.000 0.563 100 N N 1.020 120.018 118.700 0.497 0.000 2.293 100 N HA 0.296 5.067 4.740 0.053 0.000 0.253 100 N C 0.710 176.471 175.510 0.418 0.000 1.248 100 N CA 1.400 54.703 53.050 0.421 0.000 0.845 100 N CB -0.028 38.606 38.487 0.245 0.000 1.073 100 N HN 0.419 nan 8.380 nan 0.000 0.464 101 G N 1.316 110.342 108.800 0.376 0.000 2.568 101 G HA2 -0.230 3.762 3.960 0.053 0.000 0.222 101 G HA3 -0.230 3.762 3.960 0.053 0.000 0.222 101 G C -1.022 174.043 174.900 0.275 0.000 1.321 101 G CA -0.563 44.672 45.100 0.226 0.000 0.893 101 G HN 0.611 nan 8.290 nan 0.000 0.569 102 K N -0.600 119.819 120.400 0.032 0.000 2.172 102 K HA 0.592 4.943 4.320 0.053 0.000 0.276 102 K C -1.038 175.463 176.600 -0.165 0.000 1.013 102 K CA -0.211 56.091 56.287 0.024 0.000 0.913 102 K CB 1.389 33.850 32.500 -0.065 0.000 1.055 102 K HN 0.475 nan 8.250 nan 0.000 0.461 103 W N 1.268 122.685 121.300 0.195 0.000 3.033 103 W HA 0.363 5.136 4.660 0.187 0.000 0.336 103 W C -0.840 175.791 176.519 0.187 0.000 1.173 103 W CA -0.580 56.949 57.345 0.306 0.000 1.185 103 W CB 0.975 30.725 29.460 0.484 0.000 1.425 103 W HN 0.431 nan 8.180 nan 0.000 0.536 104 Y N 1.545 122.141 120.300 0.494 0.000 2.496 104 Y HA 0.614 5.191 4.550 0.045 0.000 0.331 104 Y C 0.412 176.472 175.900 0.268 0.000 1.140 104 Y CA -1.148 57.142 58.100 0.317 0.000 1.166 104 Y CB 1.115 39.700 38.460 0.209 0.000 1.249 104 Y HN 0.010 nan 8.280 nan 0.000 0.479 105 I N 1.539 122.242 120.570 0.221 0.000 2.342 105 I HA 0.137 4.339 4.170 0.053 0.000 0.291 105 I C 0.481 176.668 176.117 0.117 0.000 1.010 105 I CA -0.012 61.296 61.300 0.014 0.000 1.308 105 I CB 1.282 39.181 38.000 -0.169 0.000 1.400 105 I HN 0.815 nan 8.210 nan 0.000 0.488 106 T N -0.100 114.509 114.554 0.093 0.000 3.040 106 T HA 0.196 4.577 4.350 0.053 0.000 0.266 106 T C 0.329 175.068 174.700 0.065 0.000 1.005 106 T CA -0.398 61.749 62.100 0.079 0.000 0.906 106 T CB 0.298 69.210 68.868 0.073 0.000 1.082 106 T HN 0.474 nan 8.240 nan 0.000 0.531 107 S N -0.767 114.978 115.700 0.075 0.000 2.542 107 S HA 0.664 5.165 4.470 0.053 0.000 0.276 107 S C -1.073 173.643 174.600 0.194 0.000 1.148 107 S CA -0.247 58.030 58.200 0.129 0.000 0.886 107 S CB 1.278 64.593 63.200 0.191 0.000 1.109 107 S HN 0.784 nan 8.310 nan 0.000 0.458 108 G N 1.873 110.775 108.800 0.170 0.000 2.659 108 G HA2 0.536 4.527 3.960 0.053 0.000 0.296 108 G HA3 0.536 4.527 3.960 0.053 0.000 0.296 108 G C -0.052 174.714 174.900 -0.223 0.000 1.369 108 G CA -0.621 44.523 45.100 0.075 0.000 0.937 108 G HN 0.770 nan 8.290 nan 0.000 0.485 109 L N 1.140 122.051 121.223 -0.520 0.000 2.102 109 L HA 0.342 4.713 4.340 0.053 0.000 0.202 109 L C 0.970 177.620 176.870 -0.366 0.000 1.076 109 L CA 0.907 55.251 54.840 -0.827 0.000 0.761 109 L CB -0.349 41.146 42.059 -0.940 0.000 0.921 109 L HN 0.591 nan 8.230 nan 0.000 0.444 110 N N -0.078 118.507 118.700 -0.192 0.000 2.439 110 N HA 0.203 4.975 4.740 0.053 0.000 0.249 110 N C -2.030 173.392 175.510 -0.146 0.000 1.003 110 N CA -1.452 51.534 53.050 -0.106 0.000 0.942 110 N CB 1.363 39.902 38.487 0.086 0.000 1.115 110 N HN 0.003 nan 8.380 nan 0.000 0.505 111 P HA -0.010 nan 4.420 nan 0.000 0.233 111 P C 0.580 177.669 177.300 -0.352 0.000 1.167 111 P CA 0.796 63.747 63.100 -0.249 0.000 0.770 111 P CB 0.318 31.897 31.700 -0.202 0.000 0.837 112 T N -1.716 112.596 114.554 -0.402 0.000 2.942 112 T HA 0.015 4.397 4.350 0.053 0.000 0.265 112 T C 0.858 175.227 174.700 -0.552 0.000 1.062 112 T CA 1.262 63.018 62.100 -0.574 0.000 1.139 112 T CB -0.442 67.854 68.868 -0.953 0.000 0.883 112 T HN 0.048 nan 8.240 nan 0.000 0.468 113 F N 0.399 120.270 119.950 -0.132 0.000 2.711 113 F HA 0.340 4.901 4.527 0.057 0.000 0.296 113 F C 1.419 177.222 175.800 0.004 0.000 1.096 113 F CA -0.353 57.655 58.000 0.014 0.000 1.280 113 F CB 0.335 39.397 39.000 0.103 0.000 1.060 113 F HN -0.002 nan 8.300 nan 0.000 0.608 114 D N -0.292 120.133 120.400 0.040 0.000 2.449 114 D HA 0.337 5.008 4.640 0.053 0.000 0.210 114 D C 0.584 176.859 176.300 -0.042 0.000 1.094 114 D CA 0.427 54.472 54.000 0.075 0.000 0.846 114 D CB 0.636 41.487 40.800 0.084 0.000 1.003 114 D HN 0.040 nan 8.370 nan 0.000 0.504 115 A N 0.905 123.565 122.820 -0.267 0.000 2.842 115 A HA 0.536 4.887 4.320 0.053 0.000 0.339 115 A C -0.887 176.451 177.584 -0.410 0.000 1.177 115 A CA -0.497 51.405 52.037 -0.225 0.000 0.797 115 A CB -0.303 18.578 19.000 -0.199 0.000 1.094 115 A HN -0.065 nan 8.150 nan 0.000 0.474 116 F N 0.264 120.267 119.950 0.089 0.000 2.556 116 F HA 0.430 4.980 4.527 0.039 0.000 0.327 116 F C 0.069 175.955 175.800 0.143 0.000 1.059 116 F CA -0.758 57.334 58.000 0.154 0.000 0.953 116 F CB 1.479 40.634 39.000 0.258 0.000 1.227 116 F HN 0.334 nan 8.300 nan 0.000 0.478 117 D N -0.021 120.585 120.400 0.343 0.000 2.399 117 D HA 0.033 4.705 4.640 0.053 0.000 0.241 117 D C 0.153 176.587 176.300 0.224 0.000 1.133 117 D CA 0.237 54.355 54.000 0.197 0.000 0.890 117 D CB 0.819 41.665 40.800 0.077 0.000 1.201 117 D HN 0.775 nan 8.370 nan 0.000 0.432 118 c N 2.296 121.007 118.600 0.185 0.000 4.209 118 c HA -0.207 4.395 4.570 0.053 0.000 0.305 118 c C -0.004 174.265 174.090 0.298 0.000 1.339 118 c CA 0.147 56.602 56.329 0.210 0.000 2.062 118 c CB -2.162 40.397 42.510 0.081 0.000 1.307 118 c HN 0.534 nan 8.230 nan 0.000 0.706 119 Q N 1.363 121.373 119.800 0.349 0.000 2.472 119 Q HA 0.460 4.832 4.340 0.053 0.000 0.227 119 Q C 0.035 176.249 176.000 0.357 0.000 1.156 119 Q CA 0.043 56.086 55.803 0.400 0.000 0.924 119 Q CB 0.578 29.521 28.738 0.341 0.000 1.354 119 Q HN 0.500 nan 8.270 nan 0.000 0.525 120 L N 3.592 125.027 121.223 0.355 0.000 2.272 120 L HA 0.390 4.761 4.340 0.053 0.000 0.289 120 L C -0.218 176.906 176.870 0.424 0.000 1.032 120 L CA -0.012 54.944 54.840 0.193 0.000 0.810 120 L CB 0.746 42.817 42.059 0.020 0.000 1.205 120 L HN 0.653 nan 8.230 nan 0.000 0.422 121 H N 2.403 121.575 119.070 0.170 0.000 2.589 121 H HA 0.351 4.929 4.556 0.037 0.000 0.351 121 H C -0.955 174.374 175.328 0.002 0.000 1.074 121 H CA -0.691 55.413 56.048 0.095 0.000 1.203 121 H CB 2.970 32.916 29.762 0.307 0.000 1.558 121 H HN 0.486 nan 8.280 nan 0.000 0.522 122 E N 3.264 123.389 120.200 -0.125 0.000 2.199 122 E HA 0.349 4.731 4.350 0.053 0.000 0.265 122 E C -1.657 174.831 176.600 -0.186 0.000 0.882 122 E CA -0.564 55.830 56.400 -0.009 0.000 0.759 122 E CB 1.109 30.831 29.700 0.037 0.000 1.148 122 E HN 0.287 nan 8.360 nan 0.000 0.412 123 F N 3.184 123.304 119.950 0.284 0.000 2.508 123 F HA 0.483 5.043 4.527 0.055 0.000 0.325 123 F C 0.155 176.093 175.800 0.230 0.000 1.090 123 F CA -0.485 57.634 58.000 0.200 0.000 0.945 123 F CB 1.480 40.626 39.000 0.243 0.000 1.156 123 F HN 0.605 nan 8.300 nan 0.000 0.463 124 H N -1.847 117.382 119.070 0.264 0.000 2.931 124 H HA 0.811 5.403 4.556 0.060 0.000 0.331 124 H C -1.398 174.021 175.328 0.152 0.000 1.273 124 H CA -1.101 55.058 56.048 0.184 0.000 1.171 124 H CB 1.671 31.497 29.762 0.107 0.000 1.898 124 H HN 0.409 nan 8.280 nan 0.000 0.562 125 T N 0.583 115.264 114.554 0.211 0.000 2.863 125 T HA 0.331 4.713 4.350 0.053 0.000 0.285 125 T C -1.102 173.693 174.700 0.160 0.000 1.009 125 T CA -0.804 61.360 62.100 0.107 0.000 0.989 125 T CB 1.172 70.108 68.868 0.113 0.000 1.004 125 T HN 0.629 nan 8.240 nan 0.000 0.455 126 E N 1.773 122.017 120.200 0.074 0.000 2.235 126 E HA 0.543 4.925 4.350 0.053 0.000 0.252 126 E C 0.374 176.986 176.600 0.020 0.000 0.886 126 E CA -0.663 55.782 56.400 0.074 0.000 0.767 126 E CB 1.559 31.298 29.700 0.065 0.000 1.205 126 E HN 0.999 nan 8.360 nan 0.000 0.421 127 G N 3.451 112.266 108.800 0.024 0.000 2.693 127 G HA2 -0.279 3.713 3.960 0.053 0.000 0.226 127 G HA3 -0.279 3.713 3.960 0.053 0.000 0.226 127 G C 0.170 175.075 174.900 0.008 0.000 1.354 127 G CA 0.049 45.153 45.100 0.007 0.000 0.873 127 G HN 0.706 nan 8.290 nan 0.000 0.562 128 D N -0.417 119.983 120.400 0.001 0.000 2.349 128 D HA 0.084 4.756 4.640 0.053 0.000 0.214 128 D C 1.217 177.519 176.300 0.003 0.000 1.063 128 D CA 1.049 55.052 54.000 0.005 0.000 0.847 128 D CB -0.159 40.644 40.800 0.004 0.000 0.933 128 D HN 0.648 nan 8.370 nan 0.000 0.513 129 N N -0.371 118.324 118.700 -0.008 0.000 2.143 129 N HA 0.089 4.861 4.740 0.053 0.000 0.229 129 N C -0.424 175.067 175.510 -0.031 0.000 1.294 129 N CA -0.300 52.745 53.050 -0.007 0.000 0.883 129 N CB 0.312 38.800 38.487 0.001 0.000 1.148 129 N HN -0.154 nan 8.380 nan 0.000 0.511 130 K N 0.697 121.064 120.400 -0.055 0.000 2.159 130 K HA 0.461 4.813 4.320 0.053 0.000 0.266 130 K C -1.283 175.282 176.600 -0.060 0.000 0.975 130 K CA -0.572 55.659 56.287 -0.093 0.000 0.865 130 K CB 1.846 34.256 32.500 -0.150 0.000 1.087 130 K HN 0.139 nan 8.250 nan 0.000 0.446 131 L N 3.904 125.094 121.223 -0.055 0.000 2.325 131 L HA 0.504 4.876 4.340 0.053 0.000 0.281 131 L C -1.491 175.334 176.870 -0.075 0.000 1.004 131 L CA -0.612 54.194 54.840 -0.056 0.000 0.823 131 L CB 1.609 43.601 42.059 -0.112 0.000 1.236 131 L HN 0.370 nan 8.230 nan 0.000 0.415 132 V N 4.555 124.347 119.914 -0.203 0.000 2.398 132 V HA 0.772 4.924 4.120 0.053 0.000 0.286 132 V C 0.596 176.584 176.094 -0.176 0.000 1.026 132 V CA -0.308 61.819 62.300 -0.288 0.000 0.868 132 V CB 1.290 32.754 31.823 -0.598 0.000 0.982 132 V HN 0.911 nan 8.190 nan 0.000 0.443 133 G N 3.252 111.973 108.800 -0.131 0.000 2.417 133 G HA2 0.412 4.403 3.960 0.053 0.000 0.320 133 G HA3 0.412 4.403 3.960 0.053 0.000 0.320 133 G C -0.558 174.153 174.900 -0.314 0.000 1.204 133 G CA -0.622 44.241 45.100 -0.394 0.000 0.923 133 G HN 0.618 nan 8.290 nan 0.000 0.466 134 N N 2.315 120.828 118.700 -0.311 0.000 2.426 134 N HA 0.262 5.034 4.740 0.053 0.000 0.257 134 N C -0.625 174.757 175.510 -0.213 0.000 1.002 134 N CA -0.375 52.571 53.050 -0.173 0.000 0.942 134 N CB 2.046 40.494 38.487 -0.065 0.000 1.112 134 N HN 0.200 nan 8.380 nan 0.000 0.499 135 I N 1.697 122.166 120.570 -0.169 0.000 2.404 135 I HA 0.259 4.460 4.170 0.053 0.000 0.293 135 I C 0.604 176.772 176.117 0.085 0.000 0.992 135 I CA -0.523 60.626 61.300 -0.252 0.000 1.149 135 I CB 1.270 39.126 38.000 -0.241 0.000 1.315 135 I HN 0.413 nan 8.210 nan 0.000 0.446 136 S N 6.224 122.056 115.700 0.219 0.000 2.599 136 S HA 0.873 5.375 4.470 0.053 0.000 0.287 136 S C -1.342 173.586 174.600 0.546 0.000 1.105 136 S CA -0.600 57.779 58.200 0.299 0.000 0.899 136 S CB 2.488 65.740 63.200 0.085 0.000 1.100 136 S HN 0.719 nan 8.310 nan 0.000 0.482 137 W N 0.203 121.528 121.300 0.042 0.000 3.005 137 W HA 0.757 5.461 4.660 0.074 0.000 0.343 137 W C -1.583 174.945 176.519 0.016 0.000 1.243 137 W CA -1.190 56.178 57.345 0.038 0.000 1.186 137 W CB 0.711 30.134 29.460 -0.060 0.000 1.453 137 W HN 0.742 nan 8.180 nan 0.000 0.575 138 R N 1.281 121.903 120.500 0.203 0.000 2.532 138 R HA 0.671 5.043 4.340 0.053 0.000 0.295 138 R C -1.206 175.258 176.300 0.272 0.000 0.968 138 R CA -1.043 55.138 56.100 0.135 0.000 0.916 138 R CB 2.088 32.416 30.300 0.047 0.000 1.124 138 R HN 0.418 nan 8.270 nan 0.000 0.463 139 I N 1.919 122.642 120.570 0.255 0.000 2.359 139 I HA 0.204 4.406 4.170 0.053 0.000 0.294 139 I C -0.169 176.179 176.117 0.385 0.000 0.987 139 I CA -0.486 61.034 61.300 0.366 0.000 1.225 139 I CB 1.532 39.703 38.000 0.286 0.000 1.366 139 I HN 0.257 nan 8.210 nan 0.000 0.466 140 K N 4.512 125.122 120.400 0.351 0.000 2.234 140 K HA 0.400 4.751 4.320 0.053 0.000 0.277 140 K C -0.031 176.712 176.600 0.238 0.000 1.038 140 K CA -0.406 56.054 56.287 0.288 0.000 0.888 140 K CB 0.743 33.377 32.500 0.225 0.000 1.091 140 K HN 0.732 nan 8.250 nan 0.000 0.467 141 T N 0.457 115.144 114.554 0.222 0.000 2.788 141 T HA 0.210 4.592 4.350 0.053 0.000 0.280 141 T C 1.370 176.143 174.700 0.122 0.000 0.984 141 T CA -0.626 61.580 62.100 0.178 0.000 0.972 141 T CB 0.504 69.487 68.868 0.192 0.000 1.039 141 T HN 0.475 nan 8.240 nan 0.000 0.530 142 L N -0.194 121.086 121.223 0.096 0.000 2.313 142 L HA 0.092 4.464 4.340 0.053 0.000 0.214 142 L C 2.421 179.325 176.870 0.056 0.000 1.119 142 L CA 0.959 55.840 54.840 0.069 0.000 0.809 142 L CB -0.716 41.376 42.059 0.055 0.000 0.933 142 L HN 0.765 nan 8.230 nan 0.000 0.449 143 D N -0.041 120.392 120.400 0.056 0.000 2.311 143 D HA -0.231 4.441 4.640 0.053 0.000 0.212 143 D C 1.612 177.932 176.300 0.033 0.000 0.972 143 D CA 1.135 55.156 54.000 0.035 0.000 0.887 143 D CB 0.134 40.948 40.800 0.022 0.000 0.915 143 D HN 0.153 nan 8.370 nan 0.000 0.497 144 S N -3.048 112.687 115.700 0.058 0.000 2.857 144 S HA -0.148 4.354 4.470 0.053 0.000 0.268 144 S C 0.914 175.572 174.600 0.095 0.000 1.297 144 S CA 0.804 59.050 58.200 0.076 0.000 1.280 144 S CB -1.736 61.498 63.200 0.058 0.000 1.562 144 S HN 0.626 nan 8.310 nan 0.000 0.661 145 G N 0.395 109.218 108.800 0.038 0.000 2.485 145 G HA2 0.583 4.575 3.960 0.053 0.000 0.260 145 G HA3 0.583 4.575 3.960 0.053 0.000 0.260 145 G C -0.224 174.745 174.900 0.114 0.000 1.459 145 G CA 0.159 45.234 45.100 -0.040 0.000 1.060 145 G HN 1.286 nan 8.290 nan 0.000 0.546 146 F N -3.878 115.991 119.950 -0.136 0.000 2.725 146 F HA 0.652 5.213 4.527 0.056 0.000 0.309 146 F C -1.945 173.706 175.800 -0.249 0.000 1.132 146 F CA -1.989 55.976 58.000 -0.057 0.000 0.957 146 F CB 0.898 39.907 39.000 0.016 0.000 1.286 146 F HN 0.332 nan 8.300 nan 0.000 0.440 147 F N 0.677 120.698 119.950 0.120 0.000 2.508 147 F HA 0.681 5.238 4.527 0.051 0.000 0.325 147 F C 0.253 176.107 175.800 0.090 0.000 1.090 147 F CA -0.909 57.103 58.000 0.019 0.000 0.945 147 F CB 2.547 41.519 39.000 -0.047 0.000 1.156 147 F HN 0.581 nan 8.300 nan 0.000 0.463 148 T N 3.826 118.506 114.554 0.210 0.000 2.856 148 T HA 0.451 4.833 4.350 0.053 0.000 0.292 148 T C 0.013 174.584 174.700 -0.215 0.000 0.980 148 T CA -0.793 61.311 62.100 0.006 0.000 1.091 148 T CB 0.647 69.544 68.868 0.049 0.000 0.936 148 T HN 0.284 nan 8.240 nan 0.000 0.503 149 R N 1.552 121.679 120.500 -0.621 0.000 2.732 149 R HA 0.748 5.119 4.340 0.053 0.000 0.278 149 R C -0.511 175.246 176.300 -0.904 0.000 0.976 149 R CA -0.707 54.840 56.100 -0.923 0.000 0.963 149 R CB 2.079 31.367 30.300 -1.688 0.000 1.150 149 R HN 0.541 nan 8.270 nan 0.000 0.478 150 S N -0.404 114.967 115.700 -0.550 0.000 2.570 150 S HA 0.883 5.384 4.470 0.053 0.000 0.286 150 S C -1.326 173.249 174.600 -0.042 0.000 1.099 150 S CA -0.450 57.622 58.200 -0.213 0.000 0.913 150 S CB 2.085 65.215 63.200 -0.115 0.000 1.085 150 S HN 0.742 nan 8.310 nan 0.000 0.480 151 A N 1.472 124.356 122.820 0.107 0.000 2.581 151 A HA 0.814 5.166 4.320 0.053 0.000 0.290 151 A C -1.888 175.703 177.584 0.012 0.000 1.119 151 A CA -0.520 51.577 52.037 0.100 0.000 0.670 151 A CB 1.084 20.224 19.000 0.232 0.000 1.280 151 A HN 0.644 nan 8.150 nan 0.000 0.425 152 V N 1.137 121.033 119.914 -0.030 0.000 2.531 152 V HA 0.527 4.678 4.120 0.053 0.000 0.301 152 V C -0.504 175.506 176.094 -0.139 0.000 1.034 152 V CA -0.305 61.946 62.300 -0.082 0.000 0.865 152 V CB 1.484 33.270 31.823 -0.061 0.000 0.995 152 V HN 0.843 nan 8.190 nan 0.000 0.424 153 Q N 3.647 123.326 119.800 -0.202 0.000 2.353 153 Q HA 0.621 4.993 4.340 0.053 0.000 0.268 153 Q C -1.212 174.488 176.000 -0.501 0.000 1.045 153 Q CA -0.796 54.780 55.803 -0.378 0.000 0.811 153 Q CB 3.230 31.774 28.738 -0.323 0.000 1.305 153 Q HN 0.605 nan 8.270 nan 0.000 0.447 154 K N 2.121 122.087 120.400 -0.723 0.000 2.427 154 K HA 0.600 4.952 4.320 0.053 0.000 0.252 154 K C -1.365 174.750 176.600 -0.810 0.000 0.931 154 K CA -0.435 55.531 56.287 -0.534 0.000 0.793 154 K CB 1.579 33.947 32.500 -0.219 0.000 1.211 154 K HN 0.344 nan 8.250 nan 0.000 0.426 155 F N 0.503 120.315 119.950 -0.229 0.000 2.588 155 F HA 0.476 5.082 4.527 0.133 0.000 0.314 155 F C -0.493 175.214 175.800 -0.156 0.000 1.069 155 F CA -1.136 56.730 58.000 -0.224 0.000 0.931 155 F CB 1.853 40.608 39.000 -0.408 0.000 1.260 155 F HN 0.105 nan 8.300 nan 0.000 0.465 156 V N 2.600 122.590 119.914 0.126 0.000 2.555 156 V HA 0.441 4.593 4.120 0.053 0.000 0.302 156 V C -0.707 175.436 176.094 0.081 0.000 1.038 156 V CA -0.434 61.894 62.300 0.047 0.000 0.887 156 V CB 1.725 33.565 31.823 0.029 0.000 0.991 156 V HN 0.852 nan 8.190 nan 0.000 0.434 157 Q N 4.182 124.005 119.800 0.038 0.000 2.332 157 Q HA 0.132 4.504 4.340 0.053 0.000 0.263 157 Q C -0.130 175.909 176.000 0.065 0.000 0.979 157 Q CA -0.277 55.536 55.803 0.017 0.000 0.885 157 Q CB 0.764 29.527 28.738 0.042 0.000 1.218 157 Q HN 0.861 nan 8.270 nan 0.000 0.405 158 D N 5.051 125.464 120.400 0.022 0.000 2.487 158 D HA -0.023 4.649 4.640 0.053 0.000 0.243 158 D C -1.578 174.781 176.300 0.099 0.000 1.154 158 D CA -1.329 52.762 54.000 0.152 0.000 0.876 158 D CB 1.247 42.115 40.800 0.113 0.000 1.161 158 D HN 0.451 nan 8.370 nan 0.000 0.478 159 P HA -0.075 nan 4.420 nan 0.000 0.223 159 P C 0.608 177.944 177.300 0.060 0.000 1.151 159 P CA 0.681 63.821 63.100 0.067 0.000 0.787 159 P CB 0.586 32.320 31.700 0.057 0.000 0.788 160 N N -0.940 117.803 118.700 0.071 0.000 2.415 160 N HA 0.021 4.792 4.740 0.053 0.000 0.174 160 N C 0.609 176.152 175.510 0.056 0.000 1.048 160 N CA 0.644 53.729 53.050 0.059 0.000 0.895 160 N CB 0.200 38.724 38.487 0.061 0.000 1.036 160 N HN 0.185 nan 8.380 nan 0.000 0.449 161 Q N 0.914 120.750 119.800 0.061 0.000 2.523 161 Q HA 0.288 4.659 4.340 0.053 0.000 0.251 161 Q C -1.902 174.114 176.000 0.027 0.000 1.033 161 Q CA -1.625 54.205 55.803 0.045 0.000 0.746 161 Q CB 2.037 30.805 28.738 0.051 0.000 1.189 161 Q HN 0.117 nan 8.270 nan 0.000 0.508 162 P HA -0.127 nan 4.420 nan 0.000 0.221 162 P C 1.021 178.359 177.300 0.064 0.000 1.145 162 P CA 0.966 64.114 63.100 0.080 0.000 0.795 162 P CB 0.255 32.025 31.700 0.116 0.000 0.775 163 G N -0.708 108.092 108.800 -0.000 0.000 3.026 163 G HA2 0.162 4.153 3.960 0.053 0.000 0.208 163 G HA3 0.162 4.153 3.960 0.053 0.000 0.208 163 G C 0.116 174.929 174.900 -0.146 0.000 1.169 163 G CA 0.050 45.095 45.100 -0.092 0.000 0.788 163 G HN 0.182 nan 8.290 nan 0.000 0.533 164 V N 1.474 121.275 119.914 -0.189 0.000 2.409 164 V HA 0.471 4.623 4.120 0.053 0.000 0.291 164 V C -0.970 174.805 176.094 -0.532 0.000 1.020 164 V CA -0.915 61.128 62.300 -0.428 0.000 0.848 164 V CB 1.706 33.257 31.823 -0.454 0.000 0.990 164 V HN -0.053 nan 8.190 nan 0.000 0.430 165 L N 5.626 126.518 121.223 -0.552 0.000 2.349 165 L HA 0.577 4.948 4.340 0.053 0.000 0.278 165 L C -0.627 176.015 176.870 -0.381 0.000 0.996 165 L CA -0.776 53.821 54.840 -0.406 0.000 0.825 165 L CB 1.228 43.079 42.059 -0.347 0.000 1.243 165 L HN 0.474 nan 8.230 nan 0.000 0.412 166 Y N 1.273 121.590 120.300 0.029 0.000 2.310 166 Y HA 0.282 4.872 4.550 0.067 0.000 0.326 166 Y C 0.935 176.904 175.900 0.114 0.000 1.151 166 Y CA -0.685 57.444 58.100 0.048 0.000 1.195 166 Y CB 0.825 39.299 38.460 0.022 0.000 1.210 166 Y HN 0.665 nan 8.280 nan 0.000 0.483 167 N N 2.439 121.262 118.700 0.205 0.000 2.518 167 N HA 0.010 4.782 4.740 0.053 0.000 0.266 167 N C -0.515 174.963 175.510 -0.053 0.000 1.196 167 N CA -0.328 52.661 53.050 -0.102 0.000 0.947 167 N CB 0.654 38.978 38.487 -0.272 0.000 1.098 167 N HN 0.793 nan 8.380 nan 0.000 0.450 178 D N 1.533 122.099 120.400 0.278 0.000 2.252 178 D HA 0.455 5.126 4.640 0.053 0.000 0.245 178 D C -0.276 176.178 176.300 0.257 0.000 1.009 178 D CA -0.138 53.974 54.000 0.185 0.000 0.870 178 D CB 1.171 42.017 40.800 0.076 0.000 1.251 178 D HN 0.186 nan 8.370 nan 0.000 0.460 179 W N 1.162 122.264 121.300 -0.329 0.000 2.573 179 W HA 0.397 5.710 4.660 1.088 0.000 0.326 179 W C -0.743 175.455 176.519 -0.534 0.000 1.049 179 W CA -0.782 56.366 57.345 -0.328 0.000 1.220 179 W CB 0.498 29.639 29.460 -0.532 0.000 1.373 179 W HN 0.214 nan 8.180 nan 0.000 0.507 180 Y N 3.293 123.658 120.300 0.109 0.000 2.338 180 Y HA 0.442 5.016 4.550 0.041 0.000 0.333 180 Y C 0.078 175.923 175.900 -0.092 0.000 0.968 180 Y CA -0.887 57.215 58.100 0.003 0.000 1.123 180 Y CB 1.217 39.723 38.460 0.078 0.000 1.165 180 Y HN 0.080 nan 8.280 nan 0.000 0.452 181 I N 5.031 125.550 120.570 -0.086 0.000 2.308 181 I HA 0.089 4.291 4.170 0.053 0.000 0.293 181 I C 0.741 176.754 176.117 -0.173 0.000 1.078 181 I CA 0.336 61.502 61.300 -0.224 0.000 1.292 181 I CB 0.707 38.376 38.000 -0.550 0.000 1.423 181 I HN 0.737 nan 8.210 nan 0.000 0.493 182 L N 3.909 125.020 121.223 -0.186 0.000 2.209 182 L HA 0.111 4.483 4.340 0.053 0.000 0.207 182 L C 0.951 177.764 176.870 -0.095 0.000 1.094 182 L CA 0.720 55.438 54.840 -0.203 0.000 0.790 182 L CB -0.186 41.616 42.059 -0.428 0.000 0.932 182 L HN 0.611 nan 8.230 nan 0.000 0.447 183 S N -1.712 113.979 115.700 -0.015 0.000 2.552 183 S HA 0.577 5.078 4.470 0.053 0.000 0.272 183 S C -1.241 173.341 174.600 -0.030 0.000 1.150 183 S CA -0.471 57.775 58.200 0.076 0.000 0.849 183 S CB 1.904 65.275 63.200 0.285 0.000 1.113 183 S HN 0.008 nan 8.310 nan 0.000 0.458 184 S N 1.668 117.226 115.700 -0.236 0.000 2.552 184 S HA 0.649 5.150 4.470 0.053 0.000 0.272 184 S C -2.202 172.051 174.600 -0.579 0.000 1.150 184 S CA -0.643 57.192 58.200 -0.609 0.000 0.849 184 S CB 1.551 64.615 63.200 -0.227 0.000 1.113 184 S HN 0.788 nan 8.310 nan 0.000 0.458 185 K N 3.702 123.661 120.400 -0.734 0.000 2.565 185 K HA 0.542 4.893 4.320 0.053 0.000 0.249 185 K C -1.718 174.804 176.600 -0.130 0.000 0.958 185 K CA -0.618 55.517 56.287 -0.252 0.000 0.806 185 K CB 0.823 33.298 32.500 -0.042 0.000 1.194 185 K HN 0.583 nan 8.250 nan 0.000 0.434 186 I N 4.728 125.267 120.570 -0.053 0.000 2.448 186 I HA 0.233 4.434 4.170 0.053 0.000 0.281 186 I C 0.047 176.165 176.117 0.001 0.000 1.027 186 I CA -0.257 61.045 61.300 0.003 0.000 1.111 186 I CB 1.582 39.578 38.000 -0.005 0.000 1.236 186 I HN 0.798 nan 8.210 nan 0.000 0.452 187 E N 4.408 124.617 120.200 0.015 0.000 2.759 187 E HA 0.149 4.530 4.350 0.053 0.000 0.220 187 E C -0.490 176.114 176.600 0.006 0.000 0.974 187 E CA -0.311 56.094 56.400 0.008 0.000 1.148 187 E CB 0.478 30.187 29.700 0.014 0.000 1.059 187 E HN 0.552 nan 8.360 nan 0.000 0.493 188 N N 2.061 120.764 118.700 0.004 0.000 2.727 188 N HA -0.159 4.612 4.740 0.053 0.000 0.251 188 N C -0.776 174.731 175.510 -0.006 0.000 1.040 188 N CA 1.151 54.196 53.050 -0.009 0.000 0.712 188 N CB -1.051 37.430 38.487 -0.010 0.000 0.912 188 N HN 0.339 nan 8.380 nan 0.000 0.545 189 K N -0.551 119.852 120.400 0.005 0.000 2.395 189 K HA 0.398 4.750 4.320 0.053 0.000 0.247 189 K C -1.807 174.801 176.600 0.014 0.000 0.973 189 K CA -1.948 54.346 56.287 0.011 0.000 0.828 189 K CB 1.876 34.389 32.500 0.022 0.000 1.272 189 K HN -0.283 nan 8.250 nan 0.000 0.439 190 P HA -0.106 nan 4.420 nan 0.000 0.225 190 P C -0.257 177.069 177.300 0.044 0.000 1.148 190 P CA 1.086 64.195 63.100 0.016 0.000 0.779 190 P CB 0.285 31.991 31.700 0.011 0.000 0.780 191 E N -0.847 119.390 120.200 0.062 0.000 2.437 191 E HA 0.038 4.420 4.350 0.053 0.000 0.189 191 E C 0.016 176.733 176.600 0.195 0.000 1.054 191 E CA -0.009 56.452 56.400 0.101 0.000 0.874 191 E CB -0.689 29.056 29.700 0.075 0.000 1.011 191 E HN 0.260 nan 8.360 nan 0.000 0.474 192 D N 0.817 121.320 120.400 0.172 0.000 2.449 192 D HA 0.057 4.729 4.640 0.053 0.000 0.236 192 D C -0.339 176.227 176.300 0.443 0.000 1.149 192 D CA 0.556 54.694 54.000 0.231 0.000 0.878 192 D CB 0.294 41.176 40.800 0.136 0.000 1.198 192 D HN 0.121 nan 8.370 nan 0.000 0.446 193 Y N -1.031 119.446 120.300 0.295 0.000 2.609 193 Y HA 0.659 5.227 4.550 0.030 0.000 0.336 193 Y C -1.710 174.245 175.900 0.092 0.000 1.129 193 Y CA -1.179 57.080 58.100 0.265 0.000 1.040 193 Y CB 1.043 39.568 38.460 0.109 0.000 1.310 193 Y HN 0.233 nan 8.280 nan 0.000 0.460 194 I N 3.930 124.489 120.570 -0.019 0.000 2.512 194 I HA 0.291 4.493 4.170 0.053 0.000 0.287 194 I C -1.667 174.557 176.117 0.178 0.000 1.069 194 I CA -0.672 60.507 61.300 -0.201 0.000 1.056 194 I CB 2.067 39.687 38.000 -0.633 0.000 1.229 194 I HN 0.586 nan 8.210 nan 0.000 0.429 195 F N 7.908 127.875 119.950 0.028 0.000 2.385 195 F HA 0.594 5.108 4.527 -0.022 0.000 0.360 195 F C -0.723 175.074 175.800 -0.006 0.000 1.122 195 F CA -1.185 56.859 58.000 0.074 0.000 1.090 195 F CB 1.222 40.295 39.000 0.121 0.000 1.150 195 F HN 0.015 nan 8.300 nan 0.000 0.472 196 V N 8.146 128.242 119.914 0.302 0.000 2.409 196 V HA 0.230 4.381 4.120 0.053 0.000 0.291 196 V C -1.024 175.089 176.094 0.031 0.000 1.020 196 V CA -0.933 61.356 62.300 -0.019 0.000 0.848 196 V CB 1.417 33.057 31.823 -0.306 0.000 0.990 196 V HN 0.614 nan 8.190 nan 0.000 0.430 197 Y N 6.958 127.179 120.300 -0.132 0.000 2.330 197 Y HA 0.679 5.252 4.550 0.039 0.000 0.336 197 Y C -0.543 175.432 175.900 0.125 0.000 1.036 197 Y CA -0.815 57.240 58.100 -0.075 0.000 1.125 197 Y CB 1.212 39.588 38.460 -0.140 0.000 1.194 197 Y HN 0.694 nan 8.280 nan 0.000 0.469 198 Y N 4.084 124.184 120.300 -0.333 0.000 2.536 198 Y HA 0.850 5.399 4.550 -0.001 0.000 0.347 198 Y C -1.377 174.388 175.900 -0.225 0.000 1.000 198 Y CA -1.584 56.482 58.100 -0.056 0.000 1.051 198 Y CB 1.372 39.901 38.460 0.116 0.000 1.259 198 Y HN 0.631 nan 8.280 nan 0.000 0.468 199 R N 1.538 122.126 120.500 0.146 0.000 2.836 199 R HA 0.949 5.321 4.340 0.053 0.000 0.269 199 R C -0.957 175.269 176.300 -0.123 0.000 1.010 199 R CA -1.180 54.878 56.100 -0.070 0.000 0.930 199 R CB 2.138 32.416 30.300 -0.037 0.000 1.218 199 R HN 1.081 nan 8.270 nan 0.000 0.473 200 G N 0.420 108.821 108.800 -0.665 0.000 2.687 200 G HA2 0.554 4.546 3.960 0.053 0.000 0.291 200 G HA3 0.554 4.546 3.960 0.053 0.000 0.291 200 G C -1.456 173.058 174.900 -0.643 0.000 1.420 200 G CA -1.082 43.594 45.100 -0.706 0.000 0.796 200 G HN 0.364 nan 8.290 nan 0.000 0.485 201 R N -0.693 119.675 120.500 -0.220 0.000 2.670 201 R HA 0.313 4.685 4.340 0.053 0.000 0.289 201 R C 0.425 176.856 176.300 0.217 0.000 0.965 201 R CA -0.543 55.557 56.100 -0.000 0.000 0.899 201 R CB 1.825 32.125 30.300 -0.001 0.000 1.173 201 R HN 0.758 nan 8.270 nan 0.000 0.456 202 N N -0.378 118.496 118.700 0.290 0.000 2.299 202 N HA -0.031 4.741 4.740 0.053 0.000 0.187 202 N C -0.630 174.989 175.510 0.181 0.000 1.099 202 N CA 0.103 53.314 53.050 0.268 0.000 0.867 202 N CB 0.423 39.091 38.487 0.301 0.000 0.974 202 N HN 0.635 nan 8.380 nan 0.000 0.477 203 D N -2.635 117.856 120.400 0.152 0.000 2.865 203 D HA 0.295 4.967 4.640 0.053 0.000 0.343 203 D C 0.246 176.528 176.300 -0.030 0.000 1.372 203 D CA -0.344 53.715 54.000 0.098 0.000 0.862 203 D CB 0.263 41.193 40.800 0.218 0.000 1.425 203 D HN -0.068 nan 8.370 nan 0.000 0.501 204 A N -0.683 121.960 122.820 -0.295 0.000 2.024 204 A HA -0.050 4.301 4.320 0.053 0.000 0.220 204 A C 0.867 178.044 177.584 -0.679 0.000 1.164 204 A CA 1.092 52.686 52.037 -0.738 0.000 0.643 204 A CB -0.708 17.411 19.000 -1.467 0.000 0.806 204 A HN 0.582 nan 8.150 nan 0.000 0.451 205 W N -1.483 119.850 121.300 0.056 0.000 2.870 205 W HA 0.314 5.006 4.660 0.054 0.000 0.358 205 W C -0.518 176.071 176.519 0.117 0.000 1.043 205 W CA -0.584 56.797 57.345 0.059 0.000 1.692 205 W CB 0.361 29.854 29.460 0.055 0.000 1.100 205 W HN 0.190 nan 8.180 nan 0.000 0.557 206 D N -0.207 120.384 120.400 0.317 0.000 2.896 206 D HA 0.475 5.147 4.640 0.053 0.000 0.241 206 D C -0.221 176.265 176.300 0.309 0.000 1.188 206 D CA 0.022 54.238 54.000 0.360 0.000 0.879 206 D CB 2.188 43.185 40.800 0.328 0.000 1.553 206 D HN -0.032 nan 8.370 nan 0.000 0.515 207 G N 1.093 110.145 108.800 0.419 0.000 2.685 207 G HA2 0.700 4.691 3.960 0.053 0.000 0.298 207 G HA3 0.700 4.691 3.960 0.053 0.000 0.298 207 G C -1.394 173.687 174.900 0.301 0.000 1.277 207 G CA -0.688 44.567 45.100 0.259 0.000 0.986 207 G HN 0.437 nan 8.290 nan 0.000 0.487 208 Y N -2.467 117.956 120.300 0.206 0.000 2.715 208 Y HA 0.886 5.459 4.550 0.039 0.000 0.331 208 Y C 0.125 176.080 175.900 0.091 0.000 1.197 208 Y CA -1.138 57.066 58.100 0.173 0.000 1.079 208 Y CB 1.336 39.965 38.460 0.283 0.000 1.298 208 Y HN 1.239 nan 8.280 nan 0.000 0.477 209 G N -1.309 107.650 108.800 0.265 0.000 2.441 209 G HA2 0.622 4.613 3.960 0.053 0.000 0.294 209 G HA3 0.622 4.613 3.960 0.053 0.000 0.294 209 G C -1.045 173.613 174.900 -0.404 0.000 1.393 209 G CA -0.159 44.816 45.100 -0.208 0.000 0.796 209 G HN 1.728 nan 8.290 nan 0.000 0.494 210 G N -1.883 106.265 108.800 -1.086 0.000 2.340 210 G HA2 0.877 4.869 3.960 0.053 0.000 0.299 210 G HA3 0.877 4.869 3.960 0.053 0.000 0.299 210 G C -1.332 173.062 174.900 -0.844 0.000 1.291 210 G CA 0.605 45.218 45.100 -0.811 0.000 0.841 210 G HN 2.223 nan 8.290 nan 0.000 0.500 211 A N -1.277 121.378 122.820 -0.276 0.000 2.574 211 A HA 0.953 5.305 4.320 0.053 0.000 0.297 211 A C -0.725 177.045 177.584 0.310 0.000 1.062 211 A CA -0.003 52.104 52.037 0.116 0.000 0.686 211 A CB 1.584 20.851 19.000 0.446 0.000 1.285 211 A HN 2.298 nan 8.150 nan 0.000 0.403 212 V N -0.989 119.123 119.914 0.329 0.000 3.007 212 V HA 0.875 5.027 4.120 0.053 0.000 0.311 212 V C -0.750 175.424 176.094 0.132 0.000 1.120 212 V CA -0.889 61.503 62.300 0.153 0.000 0.980 212 V CB 1.556 33.269 31.823 -0.184 0.000 1.033 212 V HN 0.872 nan 8.190 nan 0.000 0.429 213 V N 3.529 123.435 119.914 -0.014 0.000 2.350 213 V HA 0.430 4.581 4.120 0.053 0.000 0.276 213 V C -0.740 175.310 176.094 -0.074 0.000 1.028 213 V CA -0.352 61.898 62.300 -0.084 0.000 0.860 213 V CB 0.662 32.352 31.823 -0.221 0.000 0.990 213 V HN 0.808 nan 8.190 nan 0.000 0.453 214 Y N 3.282 123.651 120.300 0.114 0.000 2.319 214 Y HA 0.535 4.557 4.550 -0.880 0.000 0.328 214 Y C 1.028 177.168 175.900 0.401 0.000 1.133 214 Y CA -0.204 58.015 58.100 0.199 0.000 1.265 214 Y CB 1.480 39.899 38.460 -0.068 0.000 1.218 214 Y HN 0.751 nan 8.280 nan 0.000 0.508 215 T N 0.185 115.181 114.554 0.736 0.000 2.903 215 T HA 0.434 4.815 4.350 0.053 0.000 0.299 215 T C 0.718 175.785 174.700 0.611 0.000 1.093 215 T CA -1.220 61.279 62.100 0.665 0.000 1.002 215 T CB 1.901 70.981 68.868 0.352 0.000 1.127 215 T HN 0.475 nan 8.240 nan 0.000 0.488 216 R N 0.661 121.315 120.500 0.257 0.000 2.120 216 R HA 0.080 4.451 4.340 0.053 0.000 0.234 216 R C 1.313 177.728 176.300 0.192 0.000 1.123 216 R CA 0.531 56.626 56.100 -0.009 0.000 0.975 216 R CB -0.729 29.455 30.300 -0.192 0.000 0.866 216 R HN 0.671 nan 8.270 nan 0.000 0.446 217 S N 0.245 116.039 115.700 0.157 0.000 2.601 217 S HA 0.087 4.588 4.470 0.053 0.000 0.271 217 S C 1.198 175.715 174.600 -0.140 0.000 1.305 217 S CA -0.242 57.977 58.200 0.032 0.000 1.022 217 S CB 1.168 64.372 63.200 0.007 0.000 0.940 217 S HN 0.358 nan 8.310 nan 0.000 0.525 218 S N 2.321 117.677 115.700 -0.574 0.000 2.555 218 S HA 0.123 4.624 4.470 0.053 0.000 0.230 218 S C 0.407 174.798 174.600 -0.349 0.000 0.978 218 S CA -0.144 57.487 58.200 -0.948 0.000 0.934 218 S CB -0.191 62.412 63.200 -0.994 0.000 0.766 218 S HN 0.413 nan 8.310 nan 0.000 0.533 219 V N 1.618 121.423 119.914 -0.181 0.000 2.769 219 V HA 0.471 4.622 4.120 0.053 0.000 0.312 219 V C -0.523 175.550 176.094 -0.034 0.000 1.061 219 V CA -1.189 61.057 62.300 -0.090 0.000 0.931 219 V CB 1.914 33.689 31.823 -0.080 0.000 1.010 219 V HN 0.426 nan 8.190 nan 0.000 0.433 220 L N 8.008 129.222 121.223 -0.015 0.000 2.456 220 L HA 0.402 4.774 4.340 0.053 0.000 0.277 220 L C -2.222 174.635 176.870 -0.022 0.000 1.124 220 L CA -0.823 54.014 54.840 -0.004 0.000 0.880 220 L CB 0.358 42.425 42.059 0.013 0.000 1.192 220 L HN 0.437 nan 8.230 nan 0.000 0.463 221 P HA 0.182 nan 4.420 nan 0.000 0.271 221 P C 0.048 177.312 177.300 -0.060 0.000 1.216 221 P CA -0.086 62.992 63.100 -0.037 0.000 0.771 221 P CB 0.650 32.336 31.700 -0.023 0.000 0.864 222 N N 1.912 120.585 118.700 -0.044 0.000 2.289 222 N HA -0.172 4.600 4.740 0.053 0.000 0.184 222 N C 1.487 176.955 175.510 -0.069 0.000 1.016 222 N CA 1.619 54.640 53.050 -0.048 0.000 0.872 222 N CB -0.224 38.244 38.487 -0.031 0.000 0.973 222 N HN 0.356 nan 8.380 nan 0.000 0.433 223 S N -0.117 115.546 115.700 -0.062 0.000 2.469 223 S HA -0.132 4.370 4.470 0.053 0.000 0.238 223 S C 1.731 176.271 174.600 -0.100 0.000 0.998 223 S CA 1.010 59.175 58.200 -0.058 0.000 0.957 223 S CB -0.770 62.415 63.200 -0.025 0.000 0.764 223 S HN 0.592 nan 8.310 nan 0.000 0.514 224 I N -1.318 119.141 120.570 -0.185 0.000 4.018 224 I HA 0.394 4.595 4.170 0.053 0.000 0.337 224 I C 1.805 177.659 176.117 -0.439 0.000 1.327 224 I CA -0.270 60.820 61.300 -0.350 0.000 1.100 224 I CB -0.255 37.374 38.000 -0.618 0.000 1.025 224 I HN 0.248 nan 8.210 nan 0.000 0.396 225 I N 2.043 122.425 120.570 -0.312 0.000 2.286 225 I HA 0.012 4.213 4.170 0.053 0.000 0.248 225 I C -0.824 175.112 176.117 -0.302 0.000 1.115 225 I CA 1.643 62.743 61.300 -0.334 0.000 1.392 225 I CB -1.548 36.367 38.000 -0.141 0.000 1.065 225 I HN 0.080 nan 8.210 nan 0.000 0.418 226 P HA -0.092 nan 4.420 nan 0.000 0.217 226 P C 1.474 178.678 177.300 -0.160 0.000 1.151 226 P CA 1.366 64.381 63.100 -0.142 0.000 0.828 226 P CB 0.015 31.664 31.700 -0.085 0.000 0.788 227 E N -0.667 119.424 120.200 -0.180 0.000 2.085 227 E HA -0.147 4.234 4.350 0.053 0.000 0.194 227 E C 1.840 178.322 176.600 -0.197 0.000 0.994 227 E CA 0.993 57.313 56.400 -0.133 0.000 0.801 227 E CB -1.138 28.519 29.700 -0.071 0.000 0.743 227 E HN 0.044 nan 8.360 nan 0.000 0.453 228 L N 0.852 121.785 121.223 -0.483 0.000 2.093 228 L HA -0.122 4.249 4.340 0.053 0.000 0.208 228 L C 1.974 178.512 176.870 -0.554 0.000 1.085 228 L CA 1.622 56.017 54.840 -0.742 0.000 0.755 228 L CB -0.752 40.328 42.059 -1.630 0.000 0.904 228 L HN 0.175 nan 8.230 nan 0.000 0.435 229 E N -0.613 119.332 120.200 -0.424 0.000 2.047 229 E HA -0.261 4.120 4.350 0.053 0.000 0.191 229 E C 2.176 178.741 176.600 -0.059 0.000 0.987 229 E CA 1.270 57.580 56.400 -0.150 0.000 0.799 229 E CB -0.045 29.608 29.700 -0.078 0.000 0.752 229 E HN 0.353 nan 8.360 nan 0.000 0.449 230 K N 0.729 121.087 120.400 -0.069 0.000 2.032 230 K HA -0.185 4.167 4.320 0.053 0.000 0.209 230 K C 2.112 178.703 176.600 -0.015 0.000 1.048 230 K CA 1.412 57.680 56.287 -0.032 0.000 0.927 230 K CB -0.167 32.314 32.500 -0.032 0.000 0.712 230 K HN 0.095 nan 8.250 nan 0.000 0.441 231 A N 0.898 123.725 122.820 0.012 0.000 1.933 231 A HA -0.108 4.244 4.320 0.053 0.000 0.218 231 A C 2.328 179.898 177.584 -0.024 0.000 1.175 231 A CA 1.937 53.974 52.037 0.000 0.000 0.628 231 A CB -0.825 18.235 19.000 0.101 0.000 0.814 231 A HN 0.532 nan 8.150 nan 0.000 0.444 232 A N -0.460 122.431 122.820 0.118 0.000 1.898 232 A HA -0.116 4.236 4.320 0.053 0.000 0.216 232 A C 2.087 179.725 177.584 0.091 0.000 1.181 232 A CA 1.866 54.010 52.037 0.179 0.000 0.620 232 A CB -0.417 18.738 19.000 0.258 0.000 0.819 232 A HN 0.492 nan 8.150 nan 0.000 0.442 233 K N 0.440 120.872 120.400 0.053 0.000 2.103 233 K HA -0.158 4.194 4.320 0.053 0.000 0.207 233 K C 2.306 178.892 176.600 -0.023 0.000 1.048 233 K CA 1.680 57.980 56.287 0.022 0.000 0.930 233 K CB -0.189 32.319 32.500 0.013 0.000 0.716 233 K HN 0.669 nan 8.250 nan 0.000 0.444 234 S N 0.717 116.383 115.700 -0.056 0.000 2.442 234 S HA -0.125 4.377 4.470 0.053 0.000 0.236 234 S C 1.548 176.053 174.600 -0.157 0.000 1.007 234 S CA 1.102 59.242 58.200 -0.101 0.000 0.965 234 S CB -0.579 62.551 63.200 -0.117 0.000 0.773 234 S HN 0.418 nan 8.310 nan 0.000 0.504 235 I N -2.653 117.813 120.570 -0.172 0.000 3.914 235 I HA 0.675 4.876 4.170 0.053 0.000 0.333 235 I C 1.173 177.228 176.117 -0.103 0.000 1.449 235 I CA -0.036 61.115 61.300 -0.250 0.000 1.135 235 I CB 0.006 37.694 38.000 -0.519 0.000 1.073 235 I HN 0.217 nan 8.210 nan 0.000 0.401 236 G N 1.253 110.029 108.800 -0.040 0.000 2.136 236 G HA2 -0.198 3.794 3.960 0.053 0.000 0.242 236 G HA3 -0.198 3.794 3.960 0.053 0.000 0.242 236 G C 0.127 175.060 174.900 0.056 0.000 0.989 236 G CA -0.338 44.765 45.100 0.006 0.000 0.682 236 G HN 0.384 nan 8.290 nan 0.000 0.522 237 R N -0.026 120.534 120.500 0.101 0.000 2.854 237 R HA 0.558 4.930 4.340 0.053 0.000 0.271 237 R C -1.390 175.025 176.300 0.192 0.000 0.996 237 R CA -0.937 55.269 56.100 0.176 0.000 0.961 237 R CB 1.323 31.809 30.300 0.310 0.000 1.182 237 R HN 0.213 nan 8.270 nan 0.000 0.479 238 D N 1.334 121.855 120.400 0.201 0.000 2.329 238 D HA 0.074 4.746 4.640 0.053 0.000 0.232 238 D C 0.427 176.874 176.300 0.244 0.000 1.088 238 D CA -0.404 53.699 54.000 0.171 0.000 0.835 238 D CB 0.832 41.696 40.800 0.107 0.000 1.078 238 D HN 0.314 nan 8.370 nan 0.000 0.495 239 F N 3.463 123.427 119.950 0.023 0.000 2.250 239 F HA -0.203 4.348 4.527 0.040 0.000 0.301 239 F C 2.376 178.175 175.800 -0.002 0.000 1.077 239 F CA 1.661 59.571 58.000 -0.150 0.000 1.348 239 F CB -0.146 38.651 39.000 -0.337 0.000 1.040 239 F HN 0.415 nan 8.300 nan 0.000 0.509 240 S N -1.805 113.858 115.700 -0.063 0.000 2.442 240 S HA -0.183 4.319 4.470 0.053 0.000 0.236 240 S C 1.803 176.352 174.600 -0.085 0.000 1.007 240 S CA 1.622 59.755 58.200 -0.112 0.000 0.965 240 S CB -1.152 62.033 63.200 -0.024 0.000 0.773 240 S HN 0.389 nan 8.310 nan 0.000 0.504 241 T N 1.288 115.853 114.554 0.018 0.000 3.085 241 T HA 0.283 4.664 4.350 0.053 0.000 0.263 241 T C 0.222 174.934 174.700 0.019 0.000 1.127 241 T CA 0.014 62.131 62.100 0.028 0.000 1.103 241 T CB -0.399 68.504 68.868 0.057 0.000 0.921 241 T HN 0.417 nan 8.240 nan 0.000 0.510 242 F N 0.851 120.609 119.950 -0.318 0.000 2.450 242 F HA 0.333 4.875 4.527 0.025 0.000 0.339 242 F C 0.556 176.182 175.800 -0.289 0.000 1.146 242 F CA -1.004 56.804 58.000 -0.319 0.000 1.267 242 F CB 0.462 39.132 39.000 -0.550 0.000 1.178 242 F HN -0.060 nan 8.300 nan 0.000 0.585 243 I N 3.005 123.537 120.570 -0.063 0.000 2.342 243 I HA 0.225 4.426 4.170 0.053 0.000 0.291 243 I C 0.203 176.297 176.117 -0.038 0.000 1.010 243 I CA -0.352 60.906 61.300 -0.071 0.000 1.308 243 I CB 1.088 39.036 38.000 -0.087 0.000 1.400 243 I HN 0.465 nan 8.210 nan 0.000 0.488 244 R N 5.039 125.509 120.500 -0.050 0.000 2.389 244 R HA 0.309 4.681 4.340 0.053 0.000 0.295 244 R C -0.248 176.049 176.300 -0.007 0.000 1.075 244 R CA -0.268 55.818 56.100 -0.024 0.000 1.005 244 R CB 0.719 30.997 30.300 -0.036 0.000 0.987 244 R HN 0.798 nan 8.270 nan 0.000 0.452 245 T N 0.116 114.681 114.554 0.018 0.000 2.912 245 T HA 0.170 4.552 4.350 0.053 0.000 0.280 245 T C -0.302 174.420 174.700 0.036 0.000 0.989 245 T CA -0.953 61.168 62.100 0.035 0.000 0.995 245 T CB 1.529 70.440 68.868 0.070 0.000 1.077 245 T HN 0.488 nan 8.240 nan 0.000 0.531 246 D N 0.498 120.927 120.400 0.048 0.000 2.441 246 D HA 0.225 4.897 4.640 0.053 0.000 0.231 246 D C -0.330 175.997 176.300 0.046 0.000 1.073 246 D CA -0.707 53.311 54.000 0.030 0.000 0.850 246 D CB 0.215 41.027 40.800 0.020 0.000 1.062 246 D HN 0.415 nan 8.370 nan 0.000 0.524 247 N N 2.771 121.486 118.700 0.027 0.000 2.380 247 N HA 0.057 4.829 4.740 0.053 0.000 0.255 247 N C -0.481 175.034 175.510 0.008 0.000 1.158 247 N CA -0.133 52.946 53.050 0.049 0.000 0.878 247 N CB 0.766 39.270 38.487 0.029 0.000 1.138 247 N HN 0.321 nan 8.380 nan 0.000 0.509 248 T N 0.894 115.445 114.554 -0.005 0.000 2.784 248 T HA 0.043 4.425 4.350 0.053 0.000 0.291 248 T C 0.666 175.364 174.700 -0.004 0.000 0.942 248 T CA 0.211 62.306 62.100 -0.008 0.000 1.161 248 T CB 0.232 69.092 68.868 -0.014 0.000 0.885 248 T HN 0.230 nan 8.240 nan 0.000 0.534 249 c N 4.957 123.572 118.600 0.026 0.000 2.683 249 c HA 0.561 5.163 4.570 0.053 0.000 0.371 249 c C 1.491 175.589 174.090 0.013 0.000 1.330 249 c CA -1.032 55.310 56.329 0.021 0.000 1.664 249 c CB -1.586 40.990 42.510 0.109 0.000 2.051 249 c HN 1.068 nan 8.230 nan 0.000 0.544 250 G N 0.000 108.794 108.800 -0.010 0.000 5.446 250 G HA2 0.000 3.992 3.960 0.053 0.000 0.244 250 G HA3 0.000 3.992 3.960 0.053 0.000 0.244 250 G CA 0.000 45.121 45.100 0.035 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925