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 1g6y_1_A DATA FIRST_RESID 109 DATA SEQUENCE QPLEGYTLFS HRSAPNGFKV AIVLSELGFH YNTIFLDFNL GEHRAPEFVS DATA SEQUENCE VNPNARVPAL IDHGMDNLSI WESGAILLHL VNKYYKETGN PLLWSDDLAD DATA SEQUENCE QSQINAWLFF QTSGHAPMIG QALHFRYFHS QKIASAVERY TDEVRRVYGV DATA SEQUENCE VEMALAERRE ALVMELDTEN AAAYSAGTTP MSQSRFFDYP VWLVGDKLTI DATA SEQUENCE ADLAFVPWNN VVDRIGINIK IEFPEVYKWT KHMMRRPAVI KALRG 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 109 Q HA 0.000 nan 4.340 nan 0.000 0.214 109 Q C 0.000 175.926 176.000 -0.123 0.000 1.003 109 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 109 Q CB 0.000 28.797 28.738 0.098 0.000 1.108 110 P HA 0.041 nan 4.420 nan 0.000 0.266 110 P C 0.782 177.882 177.300 -0.333 0.000 1.193 110 P CA -0.030 62.821 63.100 -0.415 0.000 0.770 110 P CB 0.519 31.853 31.700 -0.609 0.000 0.836 111 L N -0.447 120.688 121.223 -0.147 0.000 2.700 111 L HA 0.410 4.819 4.340 0.115 0.000 0.234 111 L C 0.247 177.110 176.870 -0.011 0.000 1.156 111 L CA 0.065 54.881 54.840 -0.041 0.000 0.946 111 L CB -0.071 41.975 42.059 -0.021 0.000 1.216 111 L HN 0.276 nan 8.230 nan 0.000 0.493 112 E N 0.500 120.682 120.200 -0.030 0.000 2.321 112 E HA 0.615 5.034 4.350 0.115 0.000 0.281 112 E C -0.321 176.311 176.600 0.054 0.000 0.910 112 E CA 0.138 56.549 56.400 0.019 0.000 0.770 112 E CB 1.829 31.546 29.700 0.029 0.000 1.225 112 E HN 0.260 nan 8.360 nan 0.000 0.417 113 G N 1.756 110.594 108.800 0.063 0.000 2.409 113 G HA2 -0.004 4.025 3.960 0.115 0.000 0.421 113 G HA3 -0.004 4.025 3.960 0.115 0.000 0.421 113 G C -1.822 173.084 174.900 0.010 0.000 1.259 113 G CA -0.457 44.761 45.100 0.198 0.000 1.011 113 G HN 0.477 nan 8.290 nan 0.000 0.497 114 Y N -0.865 119.638 120.300 0.339 0.000 2.553 114 Y HA 0.751 5.368 4.550 0.111 0.000 0.347 114 Y C 0.464 176.440 175.900 0.127 0.000 1.019 114 Y CA -0.589 57.554 58.100 0.071 0.000 1.032 114 Y CB 2.514 40.972 38.460 -0.003 0.000 1.284 114 Y HN 0.640 nan 8.280 nan 0.000 0.466 115 T N 4.245 118.843 114.554 0.074 0.000 2.848 115 T HA 0.475 4.894 4.350 0.115 0.000 0.285 115 T C -1.638 173.025 174.700 -0.061 0.000 0.995 115 T CA -0.619 61.501 62.100 0.032 0.000 0.970 115 T CB 1.043 69.918 68.868 0.012 0.000 0.976 115 T HN 0.481 nan 8.240 nan 0.000 0.441 116 L N 4.469 125.602 121.223 -0.150 0.000 2.319 116 L HA 0.589 4.998 4.340 0.115 0.000 0.281 116 L C -1.625 175.063 176.870 -0.304 0.000 1.005 116 L CA -0.692 54.073 54.840 -0.124 0.000 0.828 116 L CB 0.511 42.519 42.059 -0.086 0.000 1.227 116 L HN 0.610 nan 8.230 nan 0.000 0.415 117 F N 4.015 123.945 119.950 -0.033 0.000 2.390 117 F HA 0.402 5.000 4.527 0.118 0.000 0.361 117 F C 0.857 176.610 175.800 -0.077 0.000 1.124 117 F CA 0.281 58.216 58.000 -0.107 0.000 1.149 117 F CB 1.569 40.491 39.000 -0.129 0.000 1.160 117 F HN 0.556 nan 8.300 nan 0.000 0.501 118 S N 1.932 117.602 115.700 -0.049 0.000 3.081 118 S HA 0.552 5.091 4.470 0.115 0.000 0.316 118 S C -1.744 172.972 174.600 0.194 0.000 1.089 118 S CA -0.430 57.788 58.200 0.031 0.000 0.897 118 S CB 1.375 64.508 63.200 -0.112 0.000 1.358 118 S HN 0.705 nan 8.310 nan 0.000 0.678 119 H N 0.201 119.357 119.070 0.145 0.000 3.086 119 H HA 0.372 4.997 4.556 0.114 0.000 0.353 119 H C 0.270 175.578 175.328 -0.033 0.000 1.134 119 H CA -0.299 55.804 56.048 0.092 0.000 1.248 119 H CB 1.296 30.997 29.762 -0.102 0.000 1.878 119 H HN 0.534 nan 8.280 nan 0.000 0.527 120 R N 1.276 121.475 120.500 -0.502 0.000 2.165 120 R HA -0.223 4.186 4.340 0.115 0.000 0.254 120 R C 2.229 178.418 176.300 -0.185 0.000 1.153 120 R CA 2.559 58.394 56.100 -0.442 0.000 0.971 120 R CB -0.572 29.395 30.300 -0.555 0.000 0.878 120 R HN 0.665 nan 8.270 nan 0.000 0.449 121 S N 0.238 116.015 115.700 0.128 0.000 2.348 121 S HA 0.118 4.657 4.470 0.115 0.000 0.219 121 S C 1.206 175.712 174.600 -0.157 0.000 1.033 121 S CA 0.193 58.407 58.200 0.023 0.000 0.974 121 S CB -0.572 62.658 63.200 0.050 0.000 0.868 121 S HN 0.397 nan 8.310 nan 0.000 0.459 122 A N 3.930 126.688 122.820 -0.103 0.000 2.440 122 A HA 0.065 4.454 4.320 0.115 0.000 0.298 122 A C -1.045 176.333 177.584 -0.344 0.000 0.963 122 A CA -0.117 51.814 52.037 -0.176 0.000 1.152 122 A CB -0.695 18.279 19.000 -0.043 0.000 0.779 122 A HN 0.445 nan 8.150 nan 0.000 0.422 123 P HA -0.087 nan 4.420 nan 0.000 0.217 123 P C 1.098 178.257 177.300 -0.235 0.000 1.151 123 P CA 0.980 63.785 63.100 -0.491 0.000 0.828 123 P CB 0.126 31.014 31.700 -1.354 0.000 0.788 124 N N -0.797 117.873 118.700 -0.051 0.000 2.512 124 N HA -0.033 4.775 4.740 0.115 0.000 0.183 124 N C 1.805 177.338 175.510 0.037 0.000 1.073 124 N CA 1.148 54.273 53.050 0.124 0.000 0.911 124 N CB -0.618 38.005 38.487 0.227 0.000 0.964 124 N HN 0.185 nan 8.380 nan 0.000 0.447 125 G N -0.387 108.382 108.800 -0.050 0.000 2.408 125 G HA2 -0.091 3.938 3.960 0.115 0.000 0.215 125 G HA3 -0.091 3.938 3.960 0.115 0.000 0.215 125 G C 1.313 176.197 174.900 -0.028 0.000 1.156 125 G CA -0.069 44.985 45.100 -0.076 0.000 0.793 125 G HN 0.249 nan 8.290 nan 0.000 0.535 126 F N 0.702 120.648 119.950 -0.006 0.000 2.325 126 F HA 0.104 4.701 4.527 0.116 0.000 0.299 126 F C 2.648 178.425 175.800 -0.039 0.000 1.090 126 F CA 0.902 58.892 58.000 -0.017 0.000 1.392 126 F CB 0.198 39.174 39.000 -0.039 0.000 1.053 126 F HN 0.069 nan 8.300 nan 0.000 0.521 127 K N 0.571 121.057 120.400 0.143 0.000 2.097 127 K HA -0.134 4.255 4.320 0.115 0.000 0.206 127 K C 1.851 178.455 176.600 0.008 0.000 1.049 127 K CA 1.208 57.539 56.287 0.073 0.000 0.933 127 K CB -0.101 32.453 32.500 0.090 0.000 0.717 127 K HN 0.078 nan 8.250 nan 0.000 0.442 128 V N 1.028 120.932 119.914 -0.017 0.000 2.379 128 V HA -0.160 4.029 4.120 0.115 0.000 0.245 128 V C 2.370 178.355 176.094 -0.181 0.000 1.044 128 V CA 1.743 63.983 62.300 -0.100 0.000 1.036 128 V CB -0.453 31.307 31.823 -0.106 0.000 0.664 128 V HN 0.454 nan 8.190 nan 0.000 0.453 129 A N 0.140 122.881 122.820 -0.131 0.000 1.908 129 A HA -0.213 4.175 4.320 0.115 0.000 0.218 129 A C 2.192 179.714 177.584 -0.103 0.000 1.181 129 A CA 2.045 53.967 52.037 -0.192 0.000 0.627 129 A CB -0.567 18.506 19.000 0.122 0.000 0.818 129 A HN 0.490 nan 8.150 nan 0.000 0.445 130 I N -0.543 120.013 120.570 -0.023 0.000 2.099 130 I HA -0.253 3.985 4.170 0.115 0.000 0.239 130 I C 2.381 178.459 176.117 -0.066 0.000 1.066 130 I CA 1.579 62.864 61.300 -0.026 0.000 1.324 130 I CB -0.392 37.596 38.000 -0.021 0.000 1.037 130 I HN 0.174 nan 8.210 nan 0.000 0.401 131 V N 0.406 120.266 119.914 -0.091 0.000 2.407 131 V HA -0.262 3.927 4.120 0.115 0.000 0.248 131 V C 2.356 178.389 176.094 -0.102 0.000 1.055 131 V CA 1.272 63.509 62.300 -0.105 0.000 1.049 131 V CB -0.517 31.243 31.823 -0.106 0.000 0.662 131 V HN 0.317 nan 8.190 nan 0.000 0.455 132 L N 0.028 121.151 121.223 -0.166 0.000 2.012 132 L HA -0.134 4.275 4.340 0.115 0.000 0.210 132 L C 2.581 179.447 176.870 -0.008 0.000 1.073 132 L CA 2.041 56.772 54.840 -0.182 0.000 0.748 132 L CB -1.012 40.645 42.059 -0.670 0.000 0.891 132 L HN 0.306 nan 8.230 nan 0.000 0.431 133 S N -0.881 114.833 115.700 0.023 0.000 2.355 133 S HA -0.125 4.413 4.470 0.115 0.000 0.222 133 S C 1.721 176.309 174.600 -0.021 0.000 1.031 133 S CA 0.841 59.102 58.200 0.101 0.000 0.993 133 S CB -0.176 63.100 63.200 0.127 0.000 0.859 133 S HN 0.444 nan 8.310 nan 0.000 0.453 134 E N 1.053 121.210 120.200 -0.072 0.000 2.209 134 E HA -0.055 4.363 4.350 0.115 0.000 0.196 134 E C 1.483 177.950 176.600 -0.222 0.000 0.993 134 E CA 0.716 57.037 56.400 -0.131 0.000 0.819 134 E CB -0.192 29.419 29.700 -0.147 0.000 0.745 134 E HN 0.489 nan 8.360 nan 0.000 0.477 135 L N -0.573 120.498 121.223 -0.254 0.000 2.592 135 L HA 0.176 4.585 4.340 0.115 0.000 0.227 135 L C 1.296 177.878 176.870 -0.480 0.000 1.127 135 L CA 0.304 54.856 54.840 -0.479 0.000 0.884 135 L CB -0.001 41.790 42.059 -0.446 0.000 1.065 135 L HN 0.145 nan 8.230 nan 0.000 0.457 136 G N 0.274 108.905 108.800 -0.282 0.000 2.155 136 G HA2 -0.322 3.707 3.960 0.115 0.000 0.257 136 G HA3 -0.322 3.707 3.960 0.115 0.000 0.257 136 G C 0.180 174.857 174.900 -0.372 0.000 0.983 136 G CA -0.170 44.768 45.100 -0.270 0.000 0.676 136 G HN 0.263 nan 8.290 nan 0.000 0.528 137 F N 1.276 121.146 119.950 -0.133 0.000 2.429 137 F HA 0.408 5.006 4.527 0.119 0.000 0.348 137 F C 1.244 177.015 175.800 -0.050 0.000 1.109 137 F CA -0.653 57.266 58.000 -0.135 0.000 1.232 137 F CB 0.664 39.500 39.000 -0.274 0.000 1.157 137 F HN 0.070 nan 8.300 nan 0.000 0.564 138 H N 3.638 122.980 119.070 0.453 0.000 2.652 138 H HA 0.203 4.827 4.556 0.115 0.000 0.298 138 H C -0.847 174.722 175.328 0.401 0.000 1.076 138 H CA -0.330 55.902 56.048 0.307 0.000 1.360 138 H CB 0.407 30.294 29.762 0.207 0.000 1.421 138 H HN 0.618 nan 8.280 nan 0.000 0.464 139 Y N 0.683 121.140 120.300 0.261 0.000 2.545 139 Y HA 0.475 5.095 4.550 0.117 0.000 0.348 139 Y C -0.673 175.289 175.900 0.103 0.000 1.002 139 Y CA -1.362 56.854 58.100 0.192 0.000 1.039 139 Y CB 1.200 39.720 38.460 0.100 0.000 1.271 139 Y HN 0.237 nan 8.280 nan 0.000 0.467 140 N N 0.471 119.289 118.700 0.197 0.000 2.405 140 N HA 0.563 5.372 4.740 0.115 0.000 0.299 140 N C -1.392 174.115 175.510 -0.006 0.000 1.075 140 N CA -0.480 52.587 53.050 0.029 0.000 0.884 140 N CB 1.982 40.482 38.487 0.022 0.000 1.194 140 N HN 0.772 nan 8.380 nan 0.000 0.491 141 T N 2.012 116.492 114.554 -0.122 0.000 2.807 141 T HA 0.567 4.986 4.350 0.115 0.000 0.279 141 T C -0.070 174.342 174.700 -0.479 0.000 0.993 141 T CA -0.395 61.520 62.100 -0.308 0.000 0.970 141 T CB 0.583 69.242 68.868 -0.347 0.000 0.950 141 T HN 0.246 nan 8.240 nan 0.000 0.441 142 I N 3.253 123.449 120.570 -0.624 0.000 2.410 142 I HA 0.364 4.603 4.170 0.115 0.000 0.286 142 I C -0.964 174.869 176.117 -0.475 0.000 1.009 142 I CA -0.792 60.212 61.300 -0.493 0.000 1.111 142 I CB 1.264 38.944 38.000 -0.533 0.000 1.262 142 I HN 0.583 nan 8.210 nan 0.000 0.443 143 F N 6.703 126.585 119.950 -0.115 0.000 2.404 143 F HA 0.348 4.944 4.527 0.116 0.000 0.359 143 F C 0.407 176.128 175.800 -0.131 0.000 1.134 143 F CA -0.484 57.431 58.000 -0.143 0.000 1.160 143 F CB 0.469 39.336 39.000 -0.221 0.000 1.186 143 F HN 0.182 nan 8.300 nan 0.000 0.526 144 L N 4.176 125.435 121.223 0.059 0.000 2.426 144 L HA 0.162 4.571 4.340 0.115 0.000 0.271 144 L C 0.176 176.961 176.870 -0.141 0.000 1.169 144 L CA -0.331 54.548 54.840 0.065 0.000 0.836 144 L CB 0.401 42.603 42.059 0.238 0.000 1.112 144 L HN 0.559 nan 8.230 nan 0.000 0.465 145 D N 2.791 123.152 120.400 -0.065 0.000 2.441 145 D HA 0.134 4.843 4.640 0.115 0.000 0.231 145 D C 0.443 176.767 176.300 0.040 0.000 1.073 145 D CA -0.522 53.371 54.000 -0.178 0.000 0.850 145 D CB 0.871 41.611 40.800 -0.101 0.000 1.062 145 D HN 0.425 nan 8.370 nan 0.000 0.524 146 F N 1.531 121.488 119.950 0.012 0.000 2.502 146 F HA -0.027 4.570 4.527 0.118 0.000 0.298 146 F C 1.143 176.903 175.800 -0.068 0.000 1.111 146 F CA -0.177 57.737 58.000 -0.142 0.000 1.445 146 F CB -0.212 38.544 39.000 -0.406 0.000 1.081 146 F HN 0.174 nan 8.300 nan 0.000 0.558 147 N N 0.631 119.385 118.700 0.089 0.000 2.471 147 N HA 0.099 4.908 4.740 0.115 0.000 0.205 147 N C 0.729 176.278 175.510 0.065 0.000 1.251 147 N CA 0.444 53.529 53.050 0.059 0.000 0.843 147 N CB 0.070 38.568 38.487 0.018 0.000 1.044 147 N HN 0.351 nan 8.380 nan 0.000 0.461 148 L N -2.580 118.705 121.223 0.103 0.000 3.679 148 L HA 0.275 4.684 4.340 0.115 0.000 0.342 148 L C 0.595 177.548 176.870 0.139 0.000 1.170 148 L CA -0.111 54.786 54.840 0.096 0.000 1.221 148 L CB 0.686 42.786 42.059 0.069 0.000 1.654 148 L HN 0.129 nan 8.230 nan 0.000 0.628 149 G N 1.105 110.046 108.800 0.234 0.000 2.248 149 G HA2 -0.254 3.775 3.960 0.115 0.000 0.252 149 G HA3 -0.254 3.775 3.960 0.115 0.000 0.252 149 G C 0.298 175.351 174.900 0.255 0.000 1.085 149 G CA 0.695 45.975 45.100 0.300 0.000 0.845 149 G HN 0.394 nan 8.290 nan 0.000 0.494 150 E N -0.038 120.363 120.200 0.335 0.000 2.452 150 E HA 0.107 4.526 4.350 0.115 0.000 0.197 150 E C 1.862 178.605 176.600 0.239 0.000 1.022 150 E CA 1.234 57.765 56.400 0.219 0.000 0.890 150 E CB -0.584 29.217 29.700 0.168 0.000 0.918 150 E HN 1.032 nan 8.360 nan 0.000 0.496 151 H N -0.855 118.315 119.070 0.167 0.000 2.372 151 H HA 0.148 4.772 4.556 0.115 0.000 0.301 151 H C 2.089 177.520 175.328 0.171 0.000 1.065 151 H CA 1.808 57.929 56.048 0.122 0.000 1.364 151 H CB -0.590 29.043 29.762 -0.214 0.000 1.406 151 H HN 0.458 nan 8.280 nan 0.000 0.521 152 R N 1.891 121.979 120.500 -0.685 0.000 2.276 152 R HA 0.495 4.904 4.340 0.115 0.000 0.196 152 R C 1.562 177.746 176.300 -0.193 0.000 0.961 152 R CA 0.504 56.303 56.100 -0.503 0.000 1.024 152 R CB -0.917 29.001 30.300 -0.638 0.000 0.940 152 R HN 0.690 nan 8.270 nan 0.000 0.480 153 A N 2.165 124.941 122.820 -0.074 0.000 2.537 153 A HA 0.399 4.788 4.320 0.115 0.000 0.260 153 A C -1.174 176.406 177.584 -0.007 0.000 1.082 153 A CA -0.763 51.267 52.037 -0.013 0.000 0.765 153 A CB 0.150 19.174 19.000 0.041 0.000 1.019 153 A HN 0.272 nan 8.150 nan 0.000 0.507 154 P HA -0.273 nan 4.420 nan 0.000 0.226 154 P C 0.944 178.213 177.300 -0.052 0.000 1.154 154 P CA 2.039 65.100 63.100 -0.065 0.000 0.901 154 P CB 0.167 31.834 31.700 -0.054 0.000 0.788 155 E N -2.747 117.449 120.200 -0.006 0.000 2.273 155 E HA -0.174 4.245 4.350 0.115 0.000 0.198 155 E C 1.601 178.208 176.600 0.011 0.000 1.002 155 E CA 0.956 57.362 56.400 0.010 0.000 0.828 155 E CB -0.768 28.958 29.700 0.044 0.000 0.747 155 E HN 0.363 nan 8.360 nan 0.000 0.491 156 F N -0.886 118.946 119.950 -0.196 0.000 2.559 156 F HA 0.092 4.698 4.527 0.131 0.000 0.286 156 F C 1.637 177.262 175.800 -0.291 0.000 1.108 156 F CA 0.082 57.894 58.000 -0.314 0.000 1.436 156 F CB 0.113 38.921 39.000 -0.320 0.000 1.130 156 F HN -0.182 nan 8.300 nan 0.000 0.584 157 V N 0.772 120.475 119.914 -0.352 0.000 2.720 157 V HA -0.257 3.932 4.120 0.115 0.000 0.256 157 V C 2.516 178.340 176.094 -0.451 0.000 1.082 157 V CA 1.860 63.887 62.300 -0.456 0.000 1.101 157 V CB -1.454 30.197 31.823 -0.287 0.000 0.693 157 V HN 0.535 nan 8.190 nan 0.000 0.479 158 S N -0.206 115.292 115.700 -0.336 0.000 2.371 158 S HA -0.121 4.417 4.470 0.115 0.000 0.224 158 S C 1.932 176.340 174.600 -0.321 0.000 1.029 158 S CA 1.384 59.425 58.200 -0.264 0.000 0.978 158 S CB -0.465 62.640 63.200 -0.159 0.000 0.833 158 S HN 0.331 nan 8.310 nan 0.000 0.466 159 V N 2.448 122.131 119.914 -0.386 0.000 2.358 159 V HA 0.022 4.211 4.120 0.115 0.000 0.246 159 V C 1.189 176.958 176.094 -0.542 0.000 1.047 159 V CA 1.574 63.653 62.300 -0.367 0.000 1.035 159 V CB -0.933 30.681 31.823 -0.347 0.000 0.658 159 V HN 0.709 nan 8.190 nan 0.000 0.452 160 N N 0.075 118.218 118.700 -0.929 0.000 2.519 160 N HA 0.203 5.012 4.740 0.115 0.000 0.286 160 N C -2.110 172.803 175.510 -0.996 0.000 1.079 160 N CA -1.442 50.981 53.050 -1.046 0.000 0.878 160 N CB 2.476 40.379 38.487 -0.974 0.000 1.375 160 N HN -0.039 nan 8.380 nan 0.000 0.514 161 P HA -0.115 nan 4.420 nan 0.000 0.218 161 P C 0.638 177.579 177.300 -0.598 0.000 1.149 161 P CA 1.184 63.819 63.100 -0.776 0.000 0.817 161 P CB 0.228 31.432 31.700 -0.827 0.000 0.785 162 N N 0.170 118.486 118.700 -0.640 0.000 2.571 162 N HA 0.033 4.842 4.740 0.115 0.000 0.189 162 N C 0.644 176.011 175.510 -0.237 0.000 1.154 162 N CA 0.778 53.642 53.050 -0.311 0.000 0.907 162 N CB -0.905 37.515 38.487 -0.111 0.000 0.977 162 N HN 0.012 nan 8.380 nan 0.000 0.449 163 A N 0.010 122.623 122.820 -0.345 0.000 2.748 163 A HA -0.274 4.115 4.320 0.115 0.000 0.297 163 A C 0.186 177.791 177.584 0.035 0.000 1.508 163 A CA 1.653 53.554 52.037 -0.227 0.000 0.799 163 A CB -2.001 16.851 19.000 -0.247 0.000 1.011 163 A HN 0.715 nan 8.150 nan 0.000 0.500 164 R N -2.268 118.297 120.500 0.109 0.000 2.716 164 R HA 0.700 5.109 4.340 0.115 0.000 0.271 164 R C -0.262 176.221 176.300 0.304 0.000 1.028 164 R CA -0.560 55.638 56.100 0.164 0.000 0.883 164 R CB 0.847 31.117 30.300 -0.050 0.000 1.250 164 R HN 1.035 nan 8.270 nan 0.000 0.465 165 V N -0.809 119.264 119.914 0.264 0.000 2.963 165 V HA 0.488 4.677 4.120 0.115 0.000 0.306 165 V C -2.061 174.157 176.094 0.206 0.000 1.077 165 V CA -1.156 61.323 62.300 0.299 0.000 1.124 165 V CB 0.071 32.089 31.823 0.325 0.000 0.987 165 V HN 0.826 nan 8.190 nan 0.000 0.487 166 P HA 0.711 nan 4.420 nan 0.000 0.290 166 P C -0.947 176.511 177.300 0.263 0.000 1.283 166 P CA -0.506 62.717 63.100 0.204 0.000 0.869 166 P CB 2.077 33.843 31.700 0.110 0.000 1.100 167 A N 2.116 125.146 122.820 0.350 0.000 2.435 167 A HA 0.725 5.114 4.320 0.115 0.000 0.304 167 A C -1.598 176.191 177.584 0.341 0.000 1.064 167 A CA -0.673 51.594 52.037 0.383 0.000 0.727 167 A CB 1.262 20.606 19.000 0.574 0.000 1.284 167 A HN 0.526 nan 8.150 nan 0.000 0.415 168 L N 1.694 123.046 121.223 0.215 0.000 2.401 168 L HA 0.739 5.148 4.340 0.115 0.000 0.266 168 L C -1.326 175.592 176.870 0.081 0.000 0.991 168 L CA -0.294 54.620 54.840 0.123 0.000 0.818 168 L CB 1.714 43.768 42.059 -0.009 0.000 1.321 168 L HN 0.632 nan 8.230 nan 0.000 0.413 169 I N 3.736 124.327 120.570 0.034 0.000 2.410 169 I HA 0.278 4.517 4.170 0.115 0.000 0.286 169 I C -0.881 175.037 176.117 -0.332 0.000 1.009 169 I CA -0.535 60.696 61.300 -0.116 0.000 1.111 169 I CB 1.731 39.682 38.000 -0.081 0.000 1.262 169 I HN 0.539 nan 8.210 nan 0.000 0.443 170 D N 6.464 126.686 120.400 -0.296 0.000 2.468 170 D HA 0.082 4.791 4.640 0.115 0.000 0.218 170 D C 1.170 177.228 176.300 -0.405 0.000 1.155 170 D CA -0.140 53.611 54.000 -0.415 0.000 0.924 170 D CB 0.546 41.240 40.800 -0.177 0.000 1.029 170 D HN 0.475 nan 8.370 nan 0.000 0.515 171 H N 2.481 121.350 119.070 -0.334 0.000 2.422 171 H HA -0.106 4.520 4.556 0.118 0.000 0.298 171 H C 1.898 177.124 175.328 -0.170 0.000 1.098 171 H CA 1.304 57.237 56.048 -0.191 0.000 1.315 171 H CB -0.053 29.616 29.762 -0.154 0.000 1.382 171 H HN 0.557 nan 8.280 nan 0.000 0.523 172 G N 0.651 109.357 108.800 -0.155 0.000 2.418 172 G HA2 -0.196 3.833 3.960 0.115 0.000 0.217 172 G HA3 -0.196 3.833 3.960 0.115 0.000 0.217 172 G C 1.061 175.942 174.900 -0.033 0.000 1.158 172 G CA 0.266 45.319 45.100 -0.079 0.000 0.771 172 G HN 0.280 nan 8.290 nan 0.000 0.545 173 M N 2.014 121.591 119.600 -0.039 0.000 3.512 173 M HA 0.212 4.761 4.480 0.115 0.000 0.231 173 M C -0.480 175.822 176.300 0.003 0.000 1.345 173 M CA -0.215 55.086 55.300 0.003 0.000 1.504 173 M CB 0.374 33.000 32.600 0.043 0.000 1.074 173 M HN 0.010 nan 8.290 nan 0.000 0.615 174 D N 1.856 122.262 120.400 0.009 0.000 2.704 174 D HA -0.240 4.469 4.640 0.115 0.000 0.232 174 D C -0.436 175.876 176.300 0.020 0.000 1.183 174 D CA 0.832 54.843 54.000 0.018 0.000 0.647 174 D CB -1.401 39.409 40.800 0.017 0.000 1.013 174 D HN 0.822 nan 8.370 nan 0.000 0.415 175 N N -1.216 117.498 118.700 0.023 0.000 2.707 175 N HA -0.260 4.549 4.740 0.115 0.000 0.253 175 N C 0.298 175.800 175.510 -0.013 0.000 0.998 175 N CA -0.054 53.006 53.050 0.017 0.000 0.751 175 N CB -0.561 37.978 38.487 0.087 0.000 0.920 175 N HN 0.362 nan 8.380 nan 0.000 0.539 176 L N 0.480 121.682 121.223 -0.035 0.000 2.426 176 L HA 0.251 4.660 4.340 0.115 0.000 0.271 176 L C 0.136 176.976 176.870 -0.050 0.000 1.169 176 L CA 0.537 55.362 54.840 -0.026 0.000 0.836 176 L CB 1.354 43.406 42.059 -0.011 0.000 1.112 176 L HN 0.003 nan 8.230 nan 0.000 0.465 177 S N 5.040 120.734 115.700 -0.010 0.000 2.509 177 S HA 0.777 5.316 4.470 0.115 0.000 0.297 177 S C -0.777 173.859 174.600 0.060 0.000 1.118 177 S CA -0.331 57.882 58.200 0.022 0.000 1.074 177 S CB 1.119 64.337 63.200 0.029 0.000 1.038 177 S HN 0.454 nan 8.310 nan 0.000 0.498 178 I N 3.521 124.116 120.570 0.041 0.000 2.500 178 I HA 0.465 4.704 4.170 0.115 0.000 0.286 178 I C -0.481 175.681 176.117 0.075 0.000 1.063 178 I CA -0.681 60.599 61.300 -0.035 0.000 1.062 178 I CB 1.041 38.902 38.000 -0.232 0.000 1.223 178 I HN 0.637 nan 8.210 nan 0.000 0.435 179 W N 3.464 124.710 121.300 -0.090 0.000 2.578 179 W HA 0.742 5.392 4.660 -0.017 0.000 0.364 179 W C -0.367 176.117 176.519 -0.057 0.000 1.144 179 W CA -1.038 56.266 57.345 -0.069 0.000 1.242 179 W CB 0.283 29.673 29.460 -0.116 0.000 1.382 179 W HN 0.511 nan 8.180 nan 0.000 0.625 180 E N 0.344 120.594 120.200 0.083 0.000 7.319 180 E HA -0.187 4.232 4.350 0.115 0.000 0.251 180 E C 1.169 177.713 176.600 -0.094 0.000 0.944 180 E CA 0.887 57.254 56.400 -0.056 0.000 1.530 180 E CB -1.011 28.539 29.700 -0.251 0.000 0.918 180 E HN 0.634 nan 8.360 nan 0.000 0.271 181 S N 1.625 117.301 115.700 -0.039 0.000 2.387 181 S HA -0.222 4.317 4.470 0.115 0.000 0.230 181 S C 1.886 176.410 174.600 -0.126 0.000 1.035 181 S CA 1.667 59.835 58.200 -0.053 0.000 1.014 181 S CB -0.268 62.936 63.200 0.006 0.000 0.836 181 S HN 0.676 nan 8.310 nan 0.000 0.466 182 G N 1.576 110.267 108.800 -0.182 0.000 2.440 182 G HA2 0.016 4.045 3.960 0.115 0.000 0.218 182 G HA3 0.016 4.045 3.960 0.115 0.000 0.218 182 G C 1.656 176.383 174.900 -0.289 0.000 1.154 182 G CA 0.995 45.925 45.100 -0.283 0.000 0.767 182 G HN 0.844 nan 8.290 nan 0.000 0.552 183 A N 0.413 123.071 122.820 -0.271 0.000 1.968 183 A HA 0.200 4.589 4.320 0.115 0.000 0.217 183 A C 2.365 179.844 177.584 -0.176 0.000 1.169 183 A CA 0.924 52.817 52.037 -0.241 0.000 0.638 183 A CB -0.243 18.571 19.000 -0.310 0.000 0.812 183 A HN 0.367 nan 8.150 nan 0.000 0.446 184 I N -0.042 120.427 120.570 -0.168 0.000 2.226 184 I HA -0.259 3.980 4.170 0.115 0.000 0.245 184 I C 2.256 178.305 176.117 -0.113 0.000 1.100 184 I CA 1.041 62.261 61.300 -0.133 0.000 1.374 184 I CB -0.275 37.655 38.000 -0.118 0.000 1.057 184 I HN 0.289 nan 8.210 nan 0.000 0.413 185 L N -0.044 121.092 121.223 -0.144 0.000 2.093 185 L HA -0.182 4.227 4.340 0.115 0.000 0.208 185 L C 2.492 179.227 176.870 -0.225 0.000 1.085 185 L CA 1.229 55.971 54.840 -0.163 0.000 0.755 185 L CB -0.515 41.447 42.059 -0.162 0.000 0.904 185 L HN 0.294 nan 8.230 nan 0.000 0.435 186 L N -0.872 120.202 121.223 -0.249 0.000 2.141 186 L HA -0.217 4.192 4.340 0.115 0.000 0.209 186 L C 2.758 179.489 176.870 -0.231 0.000 1.094 186 L CA 0.865 55.497 54.840 -0.347 0.000 0.763 186 L CB -0.718 41.184 42.059 -0.262 0.000 0.908 186 L HN 0.410 nan 8.230 nan 0.000 0.437 187 H N 0.704 119.654 119.070 -0.200 0.000 2.363 187 H HA -0.105 4.518 4.556 0.111 0.000 0.301 187 H C 2.238 177.497 175.328 -0.113 0.000 1.074 187 H CA 1.423 57.393 56.048 -0.130 0.000 1.354 187 H CB 0.112 29.809 29.762 -0.107 0.000 1.397 187 H HN 0.265 nan 8.280 nan 0.000 0.516 188 L N 0.858 122.107 121.223 0.044 0.000 2.017 188 L HA -0.157 4.252 4.340 0.115 0.000 0.208 188 L C 3.033 179.939 176.870 0.061 0.000 1.073 188 L CA 1.421 56.266 54.840 0.009 0.000 0.745 188 L CB -0.390 41.637 42.059 -0.054 0.000 0.894 188 L HN 0.211 nan 8.230 nan 0.000 0.432 189 V N -3.224 116.629 119.914 -0.102 0.000 2.453 189 V HA -0.160 4.029 4.120 0.115 0.000 0.247 189 V C 1.963 178.035 176.094 -0.038 0.000 1.048 189 V CA 1.913 64.144 62.300 -0.116 0.000 1.049 189 V CB -0.879 30.660 31.823 -0.474 0.000 0.672 189 V HN 0.355 nan 8.190 nan 0.000 0.457 190 N N 1.060 119.662 118.700 -0.164 0.000 2.058 190 N HA -0.137 4.672 4.740 0.115 0.000 0.191 190 N C 1.859 177.423 175.510 0.089 0.000 1.037 190 N CA 1.961 55.016 53.050 0.009 0.000 0.848 190 N CB -0.412 38.033 38.487 -0.071 0.000 1.021 190 N HN 0.597 nan 8.380 nan 0.000 0.422 191 K N -0.642 119.747 120.400 -0.018 0.000 2.103 191 K HA -0.198 4.191 4.320 0.115 0.000 0.207 191 K C 1.950 178.682 176.600 0.220 0.000 1.048 191 K CA 1.114 57.424 56.287 0.038 0.000 0.930 191 K CB -0.241 32.236 32.500 -0.039 0.000 0.716 191 K HN 0.260 nan 8.250 nan 0.000 0.444 192 Y N -0.350 120.107 120.300 0.262 0.000 2.224 192 Y HA -0.281 4.337 4.550 0.113 0.000 0.289 192 Y C 2.061 178.090 175.900 0.215 0.000 1.146 192 Y CA 1.790 60.046 58.100 0.259 0.000 1.182 192 Y CB -0.192 38.383 38.460 0.192 0.000 0.983 192 Y HN 0.210 nan 8.280 nan 0.000 0.524 193 Y N 1.128 121.566 120.300 0.230 0.000 2.286 193 Y HA -0.073 4.544 4.550 0.112 0.000 0.293 193 Y C 2.360 178.297 175.900 0.061 0.000 1.124 193 Y CA 1.748 59.956 58.100 0.180 0.000 1.178 193 Y CB -0.535 38.108 38.460 0.305 0.000 1.010 193 Y HN 0.082 nan 8.280 nan 0.000 0.536 194 K N 0.289 120.663 120.400 -0.044 0.000 2.211 194 K HA -0.155 4.234 4.320 0.115 0.000 0.203 194 K C 1.695 178.201 176.600 -0.157 0.000 1.050 194 K CA 1.735 57.922 56.287 -0.167 0.000 0.945 194 K CB -0.016 32.452 32.500 -0.054 0.000 0.732 194 K HN 0.477 nan 8.250 nan 0.000 0.451 195 E N -0.841 119.282 120.200 -0.128 0.000 2.122 195 E HA -0.085 4.334 4.350 0.115 0.000 0.190 195 E C 1.783 178.264 176.600 -0.197 0.000 0.977 195 E CA 1.548 57.863 56.400 -0.142 0.000 0.820 195 E CB 0.294 29.925 29.700 -0.115 0.000 0.770 195 E HN 0.441 nan 8.360 nan 0.000 0.462 196 T N -3.453 110.932 114.554 -0.281 0.000 2.990 196 T HA 0.262 4.681 4.350 0.115 0.000 0.249 196 T C 1.549 176.185 174.700 -0.107 0.000 1.039 196 T CA 0.623 62.590 62.100 -0.221 0.000 1.036 196 T CB 0.842 69.507 68.868 -0.339 0.000 0.994 196 T HN 0.252 nan 8.240 nan 0.000 0.489 197 G N 1.614 110.341 108.800 -0.121 0.000 2.159 197 G HA2 -0.240 3.789 3.960 0.115 0.000 0.256 197 G HA3 -0.240 3.789 3.960 0.115 0.000 0.256 197 G C -0.113 174.913 174.900 0.210 0.000 0.977 197 G CA 0.101 45.150 45.100 -0.085 0.000 0.652 197 G HN 0.893 nan 8.290 nan 0.000 0.531 198 N N 0.437 119.317 118.700 0.301 0.000 2.524 198 N HA 0.515 5.323 4.740 0.115 0.000 0.261 198 N C -1.998 173.806 175.510 0.490 0.000 0.998 198 N CA -2.235 51.028 53.050 0.355 0.000 0.915 198 N CB 1.996 40.625 38.487 0.236 0.000 1.187 198 N HN -0.010 nan 8.380 nan 0.000 0.507 199 P HA -0.015 nan 4.420 nan 0.000 0.251 199 P C -0.056 177.322 177.300 0.131 0.000 1.624 199 P CA 0.028 63.178 63.100 0.083 0.000 0.907 199 P CB -0.192 31.303 31.700 -0.341 0.000 1.867 200 L N 2.045 123.369 121.223 0.169 0.000 2.534 200 L HA -0.016 4.393 4.340 0.115 0.000 0.271 200 L C 1.246 178.067 176.870 -0.081 0.000 1.178 200 L CA 0.309 55.118 54.840 -0.052 0.000 0.907 200 L CB -0.271 41.600 42.059 -0.313 0.000 1.164 200 L HN 0.253 nan 8.230 nan 0.000 0.482 201 L N 4.115 125.296 121.223 -0.071 0.000 4.759 201 L HA -0.290 4.119 4.340 0.115 0.000 0.419 201 L C 0.131 177.091 176.870 0.150 0.000 1.093 201 L CA 0.817 55.629 54.840 -0.047 0.000 1.037 201 L CB -1.742 40.248 42.059 -0.116 0.000 2.095 201 L HN 0.780 nan 8.230 nan 0.000 0.739 202 W N -1.060 120.172 121.300 -0.113 0.000 4.081 202 W HA 0.608 5.339 4.660 0.117 0.000 0.400 202 W C -0.622 175.822 176.519 -0.126 0.000 1.330 202 W CA 0.118 57.405 57.345 -0.097 0.000 1.065 202 W CB 1.627 31.033 29.460 -0.091 0.000 1.781 202 W HN -0.211 nan 8.180 nan 0.000 0.633 203 S N 0.698 116.011 115.700 -0.646 0.000 2.560 203 S HA 0.094 4.633 4.470 0.115 0.000 0.283 203 S C -0.563 173.535 174.600 -0.836 0.000 1.141 203 S CA -0.242 57.580 58.200 -0.630 0.000 0.902 203 S CB 0.966 63.862 63.200 -0.507 0.000 1.104 203 S HN 0.452 nan 8.310 nan 0.000 0.454 204 D N 1.941 121.999 120.400 -0.569 0.000 2.328 204 D HA 0.150 4.859 4.640 0.115 0.000 0.226 204 D C 0.038 176.192 176.300 -0.244 0.000 1.066 204 D CA 0.029 53.760 54.000 -0.449 0.000 0.861 204 D CB -0.135 40.535 40.800 -0.217 0.000 0.912 204 D HN 0.421 nan 8.370 nan 0.000 0.521 205 D N -0.147 120.080 120.400 -0.287 0.000 2.233 205 D HA 0.120 4.829 4.640 0.115 0.000 0.240 205 D C 0.953 177.124 176.300 -0.216 0.000 1.074 205 D CA -0.706 53.181 54.000 -0.188 0.000 0.838 205 D CB 1.300 42.010 40.800 -0.151 0.000 1.124 205 D HN -0.156 nan 8.370 nan 0.000 0.475 206 L N 4.656 125.801 121.223 -0.131 0.000 2.042 206 L HA -0.024 4.385 4.340 0.115 0.000 0.210 206 L C 1.942 178.753 176.870 -0.098 0.000 1.076 206 L CA 2.210 56.987 54.840 -0.105 0.000 0.749 206 L CB -0.842 41.191 42.059 -0.043 0.000 0.893 206 L HN 0.601 nan 8.230 nan 0.000 0.432 207 A N -0.926 121.847 122.820 -0.078 0.000 1.933 207 A HA -0.212 4.177 4.320 0.115 0.000 0.218 207 A C 1.977 179.522 177.584 -0.064 0.000 1.175 207 A CA 1.895 53.899 52.037 -0.055 0.000 0.628 207 A CB -0.718 18.259 19.000 -0.039 0.000 0.814 207 A HN 0.542 nan 8.150 nan 0.000 0.444 208 D N -0.320 120.012 120.400 -0.114 0.000 2.149 208 D HA -0.117 4.592 4.640 0.115 0.000 0.201 208 D C 2.147 178.338 176.300 -0.183 0.000 0.972 208 D CA 1.341 55.267 54.000 -0.123 0.000 0.835 208 D CB -0.461 40.235 40.800 -0.174 0.000 0.966 208 D HN 0.659 nan 8.370 nan 0.000 0.476 209 Q N 0.539 120.129 119.800 -0.349 0.000 2.224 209 Q HA -0.086 4.323 4.340 0.115 0.000 0.203 209 Q C 2.211 178.202 176.000 -0.015 0.000 0.970 209 Q CA 1.390 56.898 55.803 -0.492 0.000 0.865 209 Q CB -0.086 28.260 28.738 -0.653 0.000 0.922 209 Q HN 0.263 nan 8.270 nan 0.000 0.445 210 S N 0.154 115.859 115.700 0.008 0.000 2.395 210 S HA -0.093 4.446 4.470 0.115 0.000 0.225 210 S C 1.926 176.591 174.600 0.108 0.000 1.027 210 S CA 0.364 58.611 58.200 0.078 0.000 0.965 210 S CB 0.043 63.261 63.200 0.029 0.000 0.812 210 S HN 0.162 nan 8.310 nan 0.000 0.482 211 Q N 1.253 121.110 119.800 0.094 0.000 2.119 211 Q HA 0.153 4.562 4.340 0.115 0.000 0.201 211 Q C 2.252 178.441 176.000 0.316 0.000 0.972 211 Q CA 1.189 57.086 55.803 0.156 0.000 0.847 211 Q CB -0.600 28.237 28.738 0.166 0.000 0.903 211 Q HN 0.655 nan 8.270 nan 0.000 0.433 212 I N 0.746 121.496 120.570 0.300 0.000 2.252 212 I HA -0.290 3.949 4.170 0.115 0.000 0.245 212 I C 1.751 178.140 176.117 0.452 0.000 1.102 212 I CA 1.034 62.587 61.300 0.422 0.000 1.385 212 I CB -0.306 37.977 38.000 0.471 0.000 1.064 212 I HN 0.280 nan 8.210 nan 0.000 0.414 213 N N 0.768 119.717 118.700 0.415 0.000 2.142 213 N HA -0.147 4.662 4.740 0.115 0.000 0.186 213 N C 2.025 177.782 175.510 0.412 0.000 1.023 213 N CA 1.046 54.351 53.050 0.425 0.000 0.852 213 N CB -0.175 38.565 38.487 0.421 0.000 0.998 213 N HN 0.318 nan 8.380 nan 0.000 0.424 214 A N 0.962 123.937 122.820 0.258 0.000 1.873 214 A HA -0.181 4.208 4.320 0.115 0.000 0.218 214 A C 1.717 179.410 177.584 0.181 0.000 1.193 214 A CA 1.397 53.498 52.037 0.108 0.000 0.629 214 A CB -1.180 17.759 19.000 -0.103 0.000 0.826 214 A HN 0.469 nan 8.150 nan 0.000 0.447 215 W N -1.002 120.471 121.300 0.290 0.000 2.402 215 W HA 0.011 4.739 4.660 0.113 0.000 0.286 215 W C 1.998 178.715 176.519 0.330 0.000 1.221 215 W CA 0.678 58.261 57.345 0.397 0.000 1.257 215 W CB -0.271 29.428 29.460 0.399 0.000 1.120 215 W HN 0.372 nan 8.180 nan 0.000 0.551 216 L N -0.805 120.676 121.223 0.430 0.000 2.005 216 L HA -0.092 4.317 4.340 0.115 0.000 0.207 216 L C 2.033 178.929 176.870 0.045 0.000 1.072 216 L CA 1.887 56.822 54.840 0.158 0.000 0.744 216 L CB -1.288 40.809 42.059 0.063 0.000 0.895 216 L HN -0.064 nan 8.230 nan 0.000 0.433 217 F N -1.524 118.492 119.950 0.109 0.000 2.216 217 F HA -0.227 4.361 4.527 0.102 0.000 0.300 217 F C 2.256 178.122 175.800 0.110 0.000 1.085 217 F CA 1.521 59.560 58.000 0.066 0.000 1.326 217 F CB -0.520 38.516 39.000 0.059 0.000 1.027 217 F HN 0.180 nan 8.300 nan 0.000 0.497 218 F N 0.726 120.782 119.950 0.177 0.000 2.234 218 F HA -0.168 4.426 4.527 0.113 0.000 0.299 218 F C 2.431 178.268 175.800 0.062 0.000 1.087 218 F CA 1.365 59.433 58.000 0.113 0.000 1.340 218 F CB -0.623 38.438 39.000 0.101 0.000 1.031 218 F HN -0.061 nan 8.300 nan 0.000 0.500 219 Q N 0.391 120.082 119.800 -0.180 0.000 2.033 219 Q HA -0.127 4.281 4.340 0.115 0.000 0.196 219 Q C 2.284 178.027 176.000 -0.429 0.000 0.970 219 Q CA 2.562 57.986 55.803 -0.632 0.000 0.828 219 Q CB -0.631 27.464 28.738 -1.072 0.000 0.895 219 Q HN 0.529 nan 8.270 nan 0.000 0.440 220 T N -1.118 113.263 114.554 -0.289 0.000 2.788 220 T HA -0.109 4.310 4.350 0.115 0.000 0.268 220 T C 1.977 176.572 174.700 -0.175 0.000 1.044 220 T CA 1.883 63.839 62.100 -0.240 0.000 1.139 220 T CB -0.386 68.350 68.868 -0.220 0.000 0.867 220 T HN 0.310 nan 8.240 nan 0.000 0.454 221 S N 0.255 115.908 115.700 -0.078 0.000 2.497 221 S HA 0.406 4.945 4.470 0.115 0.000 0.218 221 S C 1.935 176.513 174.600 -0.037 0.000 1.023 221 S CA 0.153 58.340 58.200 -0.021 0.000 0.913 221 S CB -0.027 63.227 63.200 0.090 0.000 0.800 221 S HN 0.636 nan 8.310 nan 0.000 0.505 222 G N -0.510 108.234 108.800 -0.094 0.000 3.377 222 G HA2 0.291 4.319 3.960 0.115 0.000 0.257 222 G HA3 0.291 4.319 3.960 0.115 0.000 0.257 222 G C 0.647 175.420 174.900 -0.212 0.000 1.038 222 G CA -0.160 44.882 45.100 -0.098 0.000 0.809 222 G HN 0.524 nan 8.290 nan 0.000 0.526 223 H N -0.511 118.300 119.070 -0.431 0.000 2.269 223 H HA 0.267 4.891 4.556 0.113 0.000 0.216 223 H C 2.601 177.602 175.328 -0.545 0.000 0.985 223 H CA 0.721 56.493 56.048 -0.460 0.000 1.274 223 H CB 0.288 29.726 29.762 -0.540 0.000 1.283 223 H HN 0.132 nan 8.280 nan 0.000 0.491 224 A N 1.897 124.222 122.820 -0.825 0.000 1.892 224 A HA -0.122 4.267 4.320 0.115 0.000 0.218 224 A C -0.480 176.602 177.584 -0.836 0.000 1.188 224 A CA 2.044 53.181 52.037 -1.499 0.000 0.631 224 A CB -1.533 16.562 19.000 -1.508 0.000 0.822 224 A HN 0.424 nan 8.150 nan 0.000 0.447 225 P HA -0.121 nan 4.420 nan 0.000 0.217 225 P C 1.628 178.828 177.300 -0.167 0.000 1.151 225 P CA 1.079 64.039 63.100 -0.235 0.000 0.828 225 P CB -0.113 31.504 31.700 -0.138 0.000 0.788 226 M N -1.465 118.061 119.600 -0.123 0.000 2.175 226 M HA -0.044 4.505 4.480 0.115 0.000 0.264 226 M C 2.185 178.497 176.300 0.021 0.000 1.063 226 M CA 1.432 56.764 55.300 0.053 0.000 1.119 226 M CB -1.419 31.243 32.600 0.103 0.000 1.377 226 M HN -0.021 nan 8.290 nan 0.000 0.415 227 I N -0.128 120.377 120.570 -0.108 0.000 2.315 227 I HA -0.185 4.054 4.170 0.115 0.000 0.248 227 I C 2.550 178.735 176.117 0.114 0.000 1.117 227 I CA 1.241 62.555 61.300 0.024 0.000 1.404 227 I CB -0.879 37.130 38.000 0.016 0.000 1.071 227 I HN 0.319 nan 8.210 nan 0.000 0.419 228 G N 0.372 109.181 108.800 0.016 0.000 2.446 228 G HA2 -0.240 3.789 3.960 0.115 0.000 0.217 228 G HA3 -0.240 3.789 3.960 0.115 0.000 0.217 228 G C 1.549 176.458 174.900 0.015 0.000 1.168 228 G CA 0.545 45.686 45.100 0.069 0.000 0.771 228 G HN 0.292 nan 8.290 nan 0.000 0.551 229 Q N 0.730 120.433 119.800 -0.162 0.000 2.083 229 Q HA 0.098 4.507 4.340 0.115 0.000 0.198 229 Q C 2.925 178.911 176.000 -0.024 0.000 0.969 229 Q CA 1.319 56.935 55.803 -0.313 0.000 0.838 229 Q CB -1.199 26.884 28.738 -1.091 0.000 0.900 229 Q HN 0.416 nan 8.270 nan 0.000 0.436 230 A N 1.274 124.147 122.820 0.089 0.000 1.927 230 A HA -0.192 4.197 4.320 0.115 0.000 0.220 230 A C 2.284 180.044 177.584 0.293 0.000 1.185 230 A CA 1.453 53.670 52.037 0.300 0.000 0.639 230 A CB -0.839 18.342 19.000 0.302 0.000 0.820 230 A HN 0.313 nan 8.150 nan 0.000 0.451 231 L N -2.157 119.250 121.223 0.306 0.000 1.988 231 L HA -0.170 4.239 4.340 0.115 0.000 0.207 231 L C 2.597 179.742 176.870 0.459 0.000 1.071 231 L CA 1.775 56.884 54.840 0.448 0.000 0.744 231 L CB -0.746 41.581 42.059 0.448 0.000 0.893 231 L HN 0.655 nan 8.230 nan 0.000 0.433 232 H N 0.190 119.413 119.070 0.256 0.000 2.255 232 H HA -0.293 4.333 4.556 0.116 0.000 0.290 232 H C 1.960 177.340 175.328 0.088 0.000 1.087 232 H CA 2.395 58.542 56.048 0.166 0.000 1.213 232 H CB -0.591 29.039 29.762 -0.221 0.000 1.349 232 H HN 0.209 nan 8.280 nan 0.000 0.487 233 F N -0.847 119.137 119.950 0.057 0.000 2.408 233 F HA -0.087 4.509 4.527 0.115 0.000 0.300 233 F C 2.509 178.267 175.800 -0.071 0.000 1.090 233 F CA 0.996 58.972 58.000 -0.040 0.000 1.427 233 F CB 0.019 39.034 39.000 0.026 0.000 1.070 233 F HN 0.128 nan 8.300 nan 0.000 0.549 234 R N -1.359 119.175 120.500 0.057 0.000 2.265 234 R HA 0.063 4.471 4.340 0.115 0.000 0.194 234 R C 0.434 176.370 176.300 -0.607 0.000 0.931 234 R CA 1.170 57.124 56.100 -0.244 0.000 1.032 234 R CB -0.221 29.910 30.300 -0.282 0.000 0.980 234 R HN 0.302 nan 8.270 nan 0.000 0.497 235 Y N -3.191 116.994 120.300 -0.191 0.000 2.460 235 Y HA 0.270 4.888 4.550 0.114 0.000 0.276 235 Y C 0.422 175.833 175.900 -0.815 0.000 1.119 235 Y CA -0.266 57.488 58.100 -0.577 0.000 1.181 235 Y CB 0.663 38.548 38.460 -0.957 0.000 1.304 235 Y HN -0.095 nan 8.280 nan 0.000 0.536 236 F N -1.956 117.984 119.950 -0.018 0.000 2.767 236 F HA 0.234 4.831 4.527 0.117 0.000 0.323 236 F C 1.072 176.706 175.800 -0.277 0.000 1.091 236 F CA -0.488 57.457 58.000 -0.091 0.000 1.192 236 F CB -0.096 38.919 39.000 0.025 0.000 1.056 236 F HN -0.023 nan 8.300 nan 0.000 0.571 237 H N 1.282 120.037 119.070 -0.526 0.000 2.730 237 H HA 0.027 4.651 4.556 0.114 0.000 0.376 237 H C 1.153 176.443 175.328 -0.064 0.000 1.299 237 H CA 0.903 56.694 56.048 -0.428 0.000 1.447 237 H CB 1.341 30.891 29.762 -0.353 0.000 1.493 237 H HN 0.159 nan 8.280 nan 0.000 0.619 238 S N 1.528 116.883 115.700 -0.575 0.000 2.786 238 S HA 0.029 4.568 4.470 0.115 0.000 0.223 238 S C 0.014 174.565 174.600 -0.082 0.000 0.956 238 S CA 0.012 58.057 58.200 -0.257 0.000 0.961 238 S CB -0.387 62.662 63.200 -0.252 0.000 0.784 238 S HN 0.638 nan 8.310 nan 0.000 0.519 239 Q N -0.961 118.878 119.800 0.066 0.000 2.776 239 Q HA 0.300 4.709 4.340 0.115 0.000 0.248 239 Q C -2.012 174.107 176.000 0.198 0.000 0.990 239 Q CA -1.029 54.853 55.803 0.132 0.000 0.953 239 Q CB 0.316 29.128 28.738 0.123 0.000 1.801 239 Q HN 0.067 nan 8.270 nan 0.000 0.448 240 K N 2.374 122.834 120.400 0.100 0.000 2.382 240 K HA 0.305 4.694 4.320 0.115 0.000 0.286 240 K C -0.643 175.999 176.600 0.069 0.000 1.062 240 K CA 0.570 56.900 56.287 0.072 0.000 1.000 240 K CB 0.156 32.669 32.500 0.023 0.000 0.954 240 K HN 0.420 nan 8.250 nan 0.000 0.470 241 I N 2.967 123.573 120.570 0.061 0.000 2.563 241 I HA 0.111 4.349 4.170 0.115 0.000 0.276 241 I C 0.932 177.008 176.117 -0.068 0.000 1.074 241 I CA -0.417 60.876 61.300 -0.012 0.000 1.124 241 I CB 1.611 39.582 38.000 -0.048 0.000 1.225 241 I HN 0.679 nan 8.210 nan 0.000 0.482 242 A N 3.868 126.662 122.820 -0.044 0.000 1.917 242 A HA -0.220 4.168 4.320 0.115 0.000 0.219 242 A C 2.419 179.959 177.584 -0.073 0.000 1.182 242 A CA 2.539 54.550 52.037 -0.044 0.000 0.633 242 A CB -0.542 18.441 19.000 -0.027 0.000 0.819 242 A HN 0.760 nan 8.150 nan 0.000 0.448 243 S N 0.033 115.677 115.700 -0.093 0.000 2.400 243 S HA -0.013 4.525 4.470 0.115 0.000 0.232 243 S C 1.958 176.453 174.600 -0.175 0.000 1.025 243 S CA 1.488 59.621 58.200 -0.112 0.000 0.993 243 S CB -0.609 62.529 63.200 -0.103 0.000 0.808 243 S HN 0.977 nan 8.310 nan 0.000 0.478 244 A N 0.969 123.624 122.820 -0.275 0.000 1.975 244 A HA 0.289 4.678 4.320 0.115 0.000 0.215 244 A C 2.317 179.792 177.584 -0.182 0.000 1.170 244 A CA 1.014 52.774 52.037 -0.461 0.000 0.656 244 A CB -0.639 17.633 19.000 -1.213 0.000 0.821 244 A HN 0.437 nan 8.150 nan 0.000 0.449 245 V N -0.031 119.844 119.914 -0.065 0.000 2.488 245 V HA -0.184 4.005 4.120 0.115 0.000 0.246 245 V C 2.383 178.536 176.094 0.100 0.000 1.046 245 V CA 2.023 64.396 62.300 0.123 0.000 1.053 245 V CB -0.542 31.330 31.823 0.080 0.000 0.679 245 V HN 0.763 nan 8.190 nan 0.000 0.458 246 E N 0.423 120.628 120.200 0.009 0.000 2.274 246 E HA -0.220 4.199 4.350 0.115 0.000 0.194 246 E C 2.361 178.931 176.600 -0.051 0.000 0.996 246 E CA 0.671 57.071 56.400 -0.001 0.000 0.840 246 E CB -0.024 29.664 29.700 -0.020 0.000 0.772 246 E HN 0.507 nan 8.360 nan 0.000 0.491 247 R N -0.513 119.895 120.500 -0.154 0.000 2.075 247 R HA -0.165 4.244 4.340 0.115 0.000 0.232 247 R C 1.424 177.451 176.300 -0.455 0.000 1.126 247 R CA 1.623 57.508 56.100 -0.358 0.000 0.963 247 R CB -0.191 29.758 30.300 -0.585 0.000 0.858 247 R HN 0.279 nan 8.270 nan 0.000 0.435 248 Y N -0.558 119.781 120.300 0.066 0.000 2.448 248 Y HA 0.066 4.685 4.550 0.115 0.000 0.289 248 Y C 2.461 178.423 175.900 0.103 0.000 1.114 248 Y CA 0.986 59.142 58.100 0.093 0.000 1.235 248 Y CB -0.052 38.489 38.460 0.135 0.000 1.045 248 Y HN 0.035 nan 8.280 nan 0.000 0.554 249 T N -0.245 114.423 114.554 0.189 0.000 2.821 249 T HA -0.146 4.273 4.350 0.115 0.000 0.267 249 T C 1.316 176.106 174.700 0.151 0.000 1.046 249 T CA 1.664 63.870 62.100 0.177 0.000 1.139 249 T CB -0.251 68.704 68.868 0.144 0.000 0.871 249 T HN 0.306 nan 8.240 nan 0.000 0.454 250 D N 0.508 120.961 120.400 0.090 0.000 2.103 250 D HA -0.050 4.659 4.640 0.115 0.000 0.199 250 D C 2.228 178.587 176.300 0.099 0.000 0.978 250 D CA 0.927 54.978 54.000 0.084 0.000 0.829 250 D CB -0.241 40.576 40.800 0.028 0.000 0.981 250 D HN 0.325 nan 8.370 nan 0.000 0.464 251 E N 0.931 121.167 120.200 0.060 0.000 2.051 251 E HA -0.121 4.298 4.350 0.115 0.000 0.192 251 E C 2.047 178.720 176.600 0.123 0.000 0.991 251 E CA 0.774 57.220 56.400 0.075 0.000 0.799 251 E CB -0.325 29.397 29.700 0.037 0.000 0.748 251 E HN -0.004 nan 8.360 nan 0.000 0.449 252 V N 0.965 120.964 119.914 0.142 0.000 2.490 252 V HA -0.231 3.957 4.120 0.115 0.000 0.250 252 V C 2.419 178.654 176.094 0.235 0.000 1.061 252 V CA 2.128 64.512 62.300 0.140 0.000 1.064 252 V CB -0.504 31.421 31.823 0.169 0.000 0.670 252 V HN 0.245 nan 8.190 nan 0.000 0.461 253 R N -0.259 120.413 120.500 0.286 0.000 2.073 253 R HA -0.105 4.304 4.340 0.115 0.000 0.229 253 R C 2.549 179.059 176.300 0.350 0.000 1.120 253 R CA 1.399 57.742 56.100 0.405 0.000 0.967 253 R CB -0.393 30.140 30.300 0.388 0.000 0.862 253 R HN 0.431 nan 8.270 nan 0.000 0.436 254 R N 0.963 121.611 120.500 0.247 0.000 2.091 254 R HA -0.124 4.285 4.340 0.115 0.000 0.238 254 R C 1.963 178.390 176.300 0.212 0.000 1.136 254 R CA 1.458 57.687 56.100 0.216 0.000 0.959 254 R CB -0.211 30.185 30.300 0.160 0.000 0.856 254 R HN 0.053 nan 8.270 nan 0.000 0.437 255 V N 0.278 120.302 119.914 0.182 0.000 2.358 255 V HA -0.234 3.955 4.120 0.115 0.000 0.246 255 V C 1.811 177.945 176.094 0.067 0.000 1.047 255 V CA 1.690 64.108 62.300 0.195 0.000 1.035 255 V CB -0.592 31.275 31.823 0.072 0.000 0.658 255 V HN 0.379 nan 8.190 nan 0.000 0.452 256 Y N 0.857 121.143 120.300 -0.024 0.000 2.352 256 Y HA -0.105 4.515 4.550 0.116 0.000 0.292 256 Y C 2.453 178.212 175.900 -0.235 0.000 1.136 256 Y CA 1.115 58.986 58.100 -0.382 0.000 1.227 256 Y CB -0.541 37.187 38.460 -1.220 0.000 0.991 256 Y HN 0.320 nan 8.280 nan 0.000 0.545 257 G N -0.659 108.270 108.800 0.214 0.000 2.402 257 G HA2 -0.218 3.811 3.960 0.115 0.000 0.216 257 G HA3 -0.218 3.811 3.960 0.115 0.000 0.216 257 G C 1.722 176.753 174.900 0.219 0.000 1.162 257 G CA 1.218 46.526 45.100 0.347 0.000 0.777 257 G HN 0.244 nan 8.290 nan 0.000 0.539 258 V N 0.643 120.682 119.914 0.208 0.000 2.261 258 V HA -0.191 3.998 4.120 0.115 0.000 0.246 258 V C 3.050 179.282 176.094 0.231 0.000 1.047 258 V CA 1.660 64.087 62.300 0.213 0.000 1.015 258 V CB -0.591 31.389 31.823 0.262 0.000 0.642 258 V HN 0.249 nan 8.190 nan 0.000 0.446 259 V N 0.168 120.192 119.914 0.183 0.000 2.255 259 V HA -0.303 3.886 4.120 0.115 0.000 0.247 259 V C 2.543 178.504 176.094 -0.222 0.000 1.051 259 V CA 2.411 64.648 62.300 -0.105 0.000 1.018 259 V CB -0.747 30.843 31.823 -0.389 0.000 0.641 259 V HN 0.660 nan 8.190 nan 0.000 0.445 260 E N 0.220 120.380 120.200 -0.066 0.000 2.085 260 E HA -0.291 4.127 4.350 0.115 0.000 0.194 260 E C 2.153 178.757 176.600 0.007 0.000 0.994 260 E CA 2.163 58.566 56.400 0.006 0.000 0.801 260 E CB -0.408 29.456 29.700 0.273 0.000 0.743 260 E HN 0.559 nan 8.360 nan 0.000 0.453 261 M N -0.663 118.974 119.600 0.062 0.000 2.229 261 M HA -0.036 4.513 4.480 0.115 0.000 0.264 261 M C 2.008 178.321 176.300 0.020 0.000 1.063 261 M CA 1.614 56.948 55.300 0.057 0.000 1.114 261 M CB -0.021 32.630 32.600 0.085 0.000 1.387 261 M HN 0.247 nan 8.290 nan 0.000 0.420 262 A N 0.603 123.429 122.820 0.010 0.000 1.873 262 A HA -0.082 4.306 4.320 0.115 0.000 0.215 262 A C 1.956 179.464 177.584 -0.126 0.000 1.186 262 A CA 1.291 53.330 52.037 0.002 0.000 0.616 262 A CB -0.890 18.173 19.000 0.106 0.000 0.823 262 A HN 0.559 nan 8.150 nan 0.000 0.442 263 L N -0.655 120.407 121.223 -0.267 0.000 2.083 263 L HA -0.169 4.240 4.340 0.115 0.000 0.209 263 L C 3.029 179.790 176.870 -0.181 0.000 1.083 263 L CA 1.030 55.670 54.840 -0.333 0.000 0.752 263 L CB -0.445 41.301 42.059 -0.522 0.000 0.899 263 L HN 0.424 nan 8.230 nan 0.000 0.433 264 A N -0.445 122.313 122.820 -0.104 0.000 2.015 264 A HA -0.239 4.150 4.320 0.115 0.000 0.219 264 A C 2.258 179.836 177.584 -0.011 0.000 1.163 264 A CA 1.731 53.748 52.037 -0.032 0.000 0.646 264 A CB -0.406 18.603 19.000 0.015 0.000 0.806 264 A HN 0.494 nan 8.150 nan 0.000 0.448 265 E N -0.448 119.741 120.200 -0.018 0.000 2.046 265 E HA -0.177 4.242 4.350 0.115 0.000 0.190 265 E C 2.165 178.758 176.600 -0.011 0.000 0.982 265 E CA 0.698 57.098 56.400 0.000 0.000 0.800 265 E CB -0.055 29.652 29.700 0.012 0.000 0.756 265 E HN 0.378 nan 8.360 nan 0.000 0.449 266 R N 0.453 120.929 120.500 -0.041 0.000 2.081 266 R HA -0.135 4.274 4.340 0.115 0.000 0.235 266 R C 2.473 178.748 176.300 -0.042 0.000 1.131 266 R CA 1.474 57.547 56.100 -0.045 0.000 0.960 266 R CB -0.705 29.543 30.300 -0.087 0.000 0.856 266 R HN 0.213 nan 8.270 nan 0.000 0.436 267 R N 1.284 121.752 120.500 -0.054 0.000 2.066 267 R HA -0.132 4.277 4.340 0.115 0.000 0.232 267 R C 2.160 178.476 176.300 0.026 0.000 1.131 267 R CA 1.782 57.868 56.100 -0.023 0.000 0.955 267 R CB -0.223 30.056 30.300 -0.034 0.000 0.851 267 R HN 0.290 nan 8.270 nan 0.000 0.432 268 E N -0.105 120.114 120.200 0.033 0.000 2.065 268 E HA -0.295 4.124 4.350 0.115 0.000 0.201 268 E C 1.807 178.416 176.600 0.016 0.000 1.016 268 E CA 1.703 58.126 56.400 0.038 0.000 0.818 268 E CB -0.250 29.474 29.700 0.040 0.000 0.749 268 E HN 0.502 nan 8.360 nan 0.000 0.453 269 A N 1.010 123.835 122.820 0.009 0.000 1.873 269 A HA -0.232 4.157 4.320 0.115 0.000 0.218 269 A C 2.214 179.793 177.584 -0.009 0.000 1.193 269 A CA 1.769 53.807 52.037 0.001 0.000 0.629 269 A CB -0.928 18.074 19.000 0.002 0.000 0.826 269 A HN 0.415 nan 8.150 nan 0.000 0.447 270 L N -0.259 120.961 121.223 -0.005 0.000 1.955 270 L HA -0.136 4.273 4.340 0.115 0.000 0.213 270 L C 2.287 179.140 176.870 -0.030 0.000 1.072 270 L CA 2.045 56.885 54.840 -0.001 0.000 0.755 270 L CB -0.393 41.678 42.059 0.021 0.000 0.888 270 L HN 0.154 nan 8.230 nan 0.000 0.432 271 V N -0.329 119.574 119.914 -0.019 0.000 3.140 271 V HA -0.268 3.921 4.120 0.115 0.000 0.269 271 V C 2.051 178.035 176.094 -0.183 0.000 1.149 271 V CA 1.940 64.175 62.300 -0.109 0.000 1.162 271 V CB -0.559 31.212 31.823 -0.087 0.000 0.756 271 V HN 0.569 nan 8.190 nan 0.000 0.523 272 M N -1.444 118.101 119.600 -0.092 0.000 2.346 272 M HA 0.185 4.733 4.480 0.115 0.000 0.280 272 M C 1.275 177.535 176.300 -0.067 0.000 1.075 272 M CA 0.507 55.777 55.300 -0.050 0.000 0.989 272 M CB 0.510 33.111 32.600 0.002 0.000 1.447 272 M HN 0.241 nan 8.290 nan 0.000 0.511 273 E N -0.899 119.243 120.200 -0.098 0.000 2.500 273 E HA 0.108 4.527 4.350 0.115 0.000 0.217 273 E C 0.520 177.050 176.600 -0.116 0.000 0.848 273 E CA 0.104 56.457 56.400 -0.078 0.000 1.217 273 E CB 0.747 30.422 29.700 -0.041 0.000 1.217 273 E HN 0.243 nan 8.360 nan 0.000 0.573 274 L N 0.898 121.999 121.223 -0.203 0.000 2.628 274 L HA 0.191 4.600 4.340 0.115 0.000 0.229 274 L C 0.116 176.591 176.870 -0.657 0.000 1.137 274 L CA 0.763 55.450 54.840 -0.256 0.000 0.909 274 L CB 0.752 42.757 42.059 -0.090 0.000 1.137 274 L HN -0.047 nan 8.230 nan 0.000 0.470 275 D N -1.861 118.201 120.400 -0.564 0.000 3.404 275 D HA -0.009 4.700 4.640 0.115 0.000 0.329 275 D C 1.335 177.533 176.300 -0.170 0.000 1.421 275 D CA 0.645 54.328 54.000 -0.527 0.000 0.742 275 D CB 0.262 40.550 40.800 -0.853 0.000 1.290 275 D HN 0.116 nan 8.370 nan 0.000 0.600 276 T N -2.294 112.191 114.554 -0.115 0.000 3.139 276 T HA -0.089 4.330 4.350 0.115 0.000 0.267 276 T C 1.289 175.973 174.700 -0.027 0.000 1.164 276 T CA 0.697 62.768 62.100 -0.049 0.000 1.075 276 T CB 0.089 68.934 68.868 -0.038 0.000 0.904 276 T HN 0.060 nan 8.240 nan 0.000 0.540 277 E N 1.601 121.787 120.200 -0.024 0.000 2.208 277 E HA 0.017 4.435 4.350 0.115 0.000 0.193 277 E C 0.669 177.259 176.600 -0.018 0.000 0.988 277 E CA 0.791 57.187 56.400 -0.006 0.000 0.828 277 E CB -0.073 29.639 29.700 0.020 0.000 0.763 277 E HN 0.661 nan 8.360 nan 0.000 0.478 278 N N -0.993 117.700 118.700 -0.012 0.000 2.387 278 N HA 0.190 4.999 4.740 0.115 0.000 0.259 278 N C 0.596 176.034 175.510 -0.120 0.000 1.369 278 N CA 0.378 53.353 53.050 -0.124 0.000 0.867 278 N CB 1.029 39.358 38.487 -0.263 0.000 1.341 278 N HN 0.006 nan 8.380 nan 0.000 0.495 279 A N 1.158 123.986 122.820 0.013 0.000 1.852 279 A HA -0.182 4.207 4.320 0.115 0.000 0.217 279 A C 2.370 179.962 177.584 0.014 0.000 1.215 279 A CA 2.257 54.333 52.037 0.064 0.000 0.641 279 A CB -1.177 17.838 19.000 0.024 0.000 0.838 279 A HN 0.342 nan 8.150 nan 0.000 0.450 280 A N -0.621 122.183 122.820 -0.028 0.000 1.997 280 A HA -0.001 4.388 4.320 0.115 0.000 0.221 280 A C 2.463 180.006 177.584 -0.067 0.000 1.172 280 A CA 2.726 54.741 52.037 -0.037 0.000 0.645 280 A CB -1.071 17.904 19.000 -0.042 0.000 0.813 280 A HN 1.271 nan 8.150 nan 0.000 0.454 281 A N -1.310 121.417 122.820 -0.155 0.000 1.841 281 A HA -0.058 4.331 4.320 0.115 0.000 0.214 281 A C 1.988 179.464 177.584 -0.181 0.000 1.195 281 A CA 1.356 53.250 52.037 -0.237 0.000 0.611 281 A CB -0.853 17.884 19.000 -0.438 0.000 0.835 281 A HN 0.633 nan 8.150 nan 0.000 0.443 282 Y N -0.392 119.885 120.300 -0.038 0.000 2.680 282 Y HA -0.022 4.597 4.550 0.115 0.000 0.303 282 Y C 2.782 178.668 175.900 -0.023 0.000 1.166 282 Y CA 0.660 58.735 58.100 -0.042 0.000 1.344 282 Y CB 0.083 38.511 38.460 -0.053 0.000 1.002 282 Y HN 0.391 nan 8.280 nan 0.000 0.537 283 S N -0.507 115.251 115.700 0.096 0.000 2.506 283 S HA 0.105 4.643 4.470 0.115 0.000 0.230 283 S C 2.143 176.763 174.600 0.033 0.000 1.066 283 S CA 0.574 58.810 58.200 0.061 0.000 0.940 283 S CB -0.231 62.993 63.200 0.040 0.000 0.818 283 S HN 0.341 nan 8.310 nan 0.000 0.518 284 A N 0.203 123.028 122.820 0.009 0.000 2.119 284 A HA 0.412 4.801 4.320 0.115 0.000 0.217 284 A C 1.803 179.391 177.584 0.005 0.000 1.153 284 A CA 1.430 53.467 52.037 0.000 0.000 0.692 284 A CB -1.040 17.949 19.000 -0.017 0.000 0.799 284 A HN 1.342 nan 8.150 nan 0.000 0.458 285 G N -2.002 106.807 108.800 0.014 0.000 2.234 285 G HA2 -0.356 3.672 3.960 0.115 0.000 0.235 285 G HA3 -0.356 3.672 3.960 0.115 0.000 0.235 285 G C 1.351 176.253 174.900 0.003 0.000 0.997 285 G CA 1.307 46.419 45.100 0.019 0.000 0.623 285 G HN 1.049 nan 8.290 nan 0.000 0.514 286 T N 0.528 115.072 114.554 -0.018 0.000 2.649 286 T HA -0.046 4.373 4.350 0.115 0.000 0.268 286 T C 1.389 176.069 174.700 -0.034 0.000 1.036 286 T CA 3.351 65.432 62.100 -0.032 0.000 1.157 286 T CB -0.486 68.350 68.868 -0.055 0.000 0.861 286 T HN 1.847 nan 8.240 nan 0.000 0.445 287 T N -0.018 114.510 114.554 -0.044 0.000 2.848 287 T HA 0.681 5.099 4.350 0.115 0.000 0.285 287 T C -3.248 171.488 174.700 0.060 0.000 0.995 287 T CA -1.993 60.091 62.100 -0.026 0.000 0.970 287 T CB 2.119 70.921 68.868 -0.111 0.000 0.976 287 T HN -0.045 nan 8.240 nan 0.000 0.441 288 P HA 0.239 nan 4.420 nan 0.000 0.271 288 P C 0.932 178.241 177.300 0.015 0.000 1.218 288 P CA -0.485 62.640 63.100 0.042 0.000 0.780 288 P CB 0.430 32.132 31.700 0.005 0.000 0.901 289 M N 0.801 120.315 119.600 -0.143 0.000 2.630 289 M HA -0.100 4.449 4.480 0.115 0.000 0.254 289 M C 1.888 177.280 176.300 -1.512 0.000 1.092 289 M CA 1.102 56.042 55.300 -0.599 0.000 1.087 289 M CB -0.521 31.895 32.600 -0.306 0.000 1.453 289 M HN 0.371 nan 8.290 nan 0.000 0.509 290 S N 0.717 115.827 115.700 -0.982 0.000 2.442 290 S HA -0.146 4.392 4.470 0.115 0.000 0.236 290 S C 1.691 176.019 174.600 -0.453 0.000 1.007 290 S CA 1.235 58.972 58.200 -0.772 0.000 0.965 290 S CB -0.005 63.150 63.200 -0.075 0.000 0.773 290 S HN 0.585 nan 8.310 nan 0.000 0.504 291 Q N 0.483 120.102 119.800 -0.301 0.000 2.402 291 Q HA 0.229 4.638 4.340 0.115 0.000 0.206 291 Q C 0.716 176.690 176.000 -0.043 0.000 0.919 291 Q CA -0.035 55.721 55.803 -0.078 0.000 0.923 291 Q CB 0.183 28.953 28.738 0.053 0.000 1.048 291 Q HN 0.420 nan 8.270 nan 0.000 0.515 292 S N 0.904 116.456 115.700 -0.245 0.000 2.564 292 S HA 0.042 4.580 4.470 0.115 0.000 0.278 292 S C 1.068 175.683 174.600 0.025 0.000 1.333 292 S CA -0.429 57.694 58.200 -0.129 0.000 1.048 292 S CB 0.700 63.537 63.200 -0.604 0.000 0.900 292 S HN 0.418 nan 8.310 nan 0.000 0.505 293 R N 2.648 123.223 120.500 0.125 0.000 2.313 293 R HA 0.076 4.485 4.340 0.115 0.000 0.199 293 R C -0.033 176.134 176.300 -0.220 0.000 0.958 293 R CA 1.036 57.059 56.100 -0.127 0.000 1.047 293 R CB -0.323 29.795 30.300 -0.304 0.000 0.955 293 R HN 0.595 nan 8.270 nan 0.000 0.481 294 F N -0.500 119.492 119.950 0.070 0.000 2.641 294 F HA 0.301 4.897 4.527 0.114 0.000 0.302 294 F C 1.210 177.138 175.800 0.214 0.000 1.098 294 F CA -0.992 57.109 58.000 0.168 0.000 1.318 294 F CB -0.349 38.714 39.000 0.105 0.000 1.035 294 F HN -0.093 nan 8.300 nan 0.000 0.551 295 F N 1.046 121.041 119.950 0.075 0.000 1.999 295 F HA -0.233 4.363 4.527 0.115 0.000 0.293 295 F C 2.393 178.182 175.800 -0.018 0.000 1.173 295 F CA 0.989 58.993 58.000 0.007 0.000 1.162 295 F CB -0.067 38.916 39.000 -0.028 0.000 0.981 295 F HN -0.099 nan 8.300 nan 0.000 0.479 296 D N -0.158 120.257 120.400 0.025 0.000 3.000 296 D HA -0.285 4.423 4.640 0.115 0.000 0.196 296 D C 0.199 176.446 176.300 -0.088 0.000 1.110 296 D CA 1.530 55.444 54.000 -0.143 0.000 0.873 296 D CB -0.947 39.663 40.800 -0.316 0.000 0.948 296 D HN 0.104 nan 8.370 nan 0.000 0.496 297 Y N 1.738 122.066 120.300 0.048 0.000 2.865 297 Y HA 0.024 4.643 4.550 0.114 0.000 0.338 297 Y C -1.444 174.344 175.900 -0.187 0.000 1.269 297 Y CA -1.606 56.486 58.100 -0.012 0.000 1.585 297 Y CB -0.812 37.657 38.460 0.014 0.000 1.224 297 Y HN 0.105 nan 8.280 nan 0.000 0.554 298 P HA 0.037 nan 4.420 nan 0.000 0.264 298 P C -0.595 176.293 177.300 -0.687 0.000 1.183 298 P CA 0.249 62.821 63.100 -0.880 0.000 0.763 298 P CB 0.922 31.928 31.700 -1.157 0.000 0.807 299 V N 0.500 119.909 119.914 -0.842 0.000 2.960 299 V HA 0.776 4.965 4.120 0.115 0.000 0.315 299 V C -1.001 174.582 176.094 -0.852 0.000 1.087 299 V CA -1.014 60.913 62.300 -0.622 0.000 0.982 299 V CB 1.940 33.568 31.823 -0.326 0.000 1.039 299 V HN 0.560 nan 8.190 nan 0.000 0.437 300 W N 0.733 122.009 121.300 -0.040 0.000 2.992 300 W HA 0.713 5.442 4.660 0.116 0.000 0.342 300 W C 0.963 177.393 176.519 -0.149 0.000 1.176 300 W CA -0.800 56.543 57.345 -0.004 0.000 1.118 300 W CB 1.687 31.182 29.460 0.058 0.000 1.457 300 W HN 0.488 nan 8.180 nan 0.000 0.573 301 L N 0.989 122.251 121.223 0.064 0.000 2.017 301 L HA -0.031 4.378 4.340 0.115 0.000 0.208 301 L C 0.509 177.327 176.870 -0.087 0.000 1.073 301 L CA 1.245 55.892 54.840 -0.322 0.000 0.745 301 L CB -0.500 41.122 42.059 -0.729 0.000 0.894 301 L HN 0.254 nan 8.230 nan 0.000 0.432 302 V N -1.487 118.465 119.914 0.064 0.000 2.888 302 V HA 0.592 4.780 4.120 0.115 0.000 0.309 302 V C 0.382 176.535 176.094 0.098 0.000 1.114 302 V CA 0.106 62.476 62.300 0.117 0.000 0.940 302 V CB 1.583 33.519 31.823 0.189 0.000 1.021 302 V HN 0.461 nan 8.190 nan 0.000 0.426 303 G N 3.719 112.564 108.800 0.074 0.000 2.162 303 G HA2 -0.203 3.826 3.960 0.115 0.000 0.260 303 G HA3 -0.203 3.826 3.960 0.115 0.000 0.260 303 G C 0.246 175.190 174.900 0.074 0.000 0.976 303 G CA 0.462 45.589 45.100 0.045 0.000 0.655 303 G HN 1.342 nan 8.290 nan 0.000 0.533 304 D N -0.794 119.685 120.400 0.132 0.000 2.860 304 D HA -0.192 4.517 4.640 0.115 0.000 0.229 304 D C 0.705 177.151 176.300 0.244 0.000 1.169 304 D CA 2.170 56.284 54.000 0.190 0.000 0.737 304 D CB -0.996 39.866 40.800 0.103 0.000 1.080 304 D HN 1.201 nan 8.370 nan 0.000 0.424 305 K N -1.263 119.236 120.400 0.166 0.000 2.532 305 K HA 0.555 4.944 4.320 0.115 0.000 0.265 305 K C -0.576 175.742 176.600 -0.470 0.000 0.948 305 K CA -1.195 55.057 56.287 -0.058 0.000 0.842 305 K CB 1.890 34.353 32.500 -0.063 0.000 1.392 305 K HN -0.058 nan 8.250 nan 0.000 0.436 306 L N 2.239 122.926 121.223 -0.894 0.000 2.455 306 L HA 0.296 4.705 4.340 0.115 0.000 0.272 306 L C -0.423 176.143 176.870 -0.506 0.000 1.174 306 L CA 1.405 55.530 54.840 -1.192 0.000 0.869 306 L CB 0.633 42.025 42.059 -1.112 0.000 1.130 306 L HN 0.947 nan 8.230 nan 0.000 0.474 307 T N 1.907 116.260 114.554 -0.335 0.000 2.812 307 T HA 0.385 4.803 4.350 0.115 0.000 0.294 307 T C 1.302 175.980 174.700 -0.036 0.000 1.159 307 T CA -0.184 61.860 62.100 -0.094 0.000 1.008 307 T CB 0.513 69.414 68.868 0.056 0.000 1.289 307 T HN 0.670 nan 8.240 nan 0.000 0.514 308 I N -0.225 120.363 120.570 0.030 0.000 2.657 308 I HA 0.095 4.334 4.170 0.115 0.000 0.261 308 I C 2.443 178.620 176.117 0.101 0.000 1.212 308 I CA 1.395 62.708 61.300 0.020 0.000 1.453 308 I CB -0.906 37.078 38.000 -0.027 0.000 1.092 308 I HN 0.656 nan 8.210 nan 0.000 0.452 309 A N 1.557 124.493 122.820 0.193 0.000 1.930 309 A HA -0.165 4.224 4.320 0.115 0.000 0.217 309 A C 2.018 179.855 177.584 0.421 0.000 1.175 309 A CA 1.856 54.085 52.037 0.321 0.000 0.627 309 A CB -0.530 18.692 19.000 0.368 0.000 0.815 309 A HN 0.524 nan 8.150 nan 0.000 0.443 310 D N 0.095 120.686 120.400 0.319 0.000 2.137 310 D HA -0.055 4.654 4.640 0.115 0.000 0.202 310 D C 1.993 178.378 176.300 0.141 0.000 0.970 310 D CA 1.030 55.273 54.000 0.405 0.000 0.837 310 D CB -0.232 40.797 40.800 0.382 0.000 0.981 310 D HN 0.431 nan 8.370 nan 0.000 0.475 311 L N 1.294 122.544 121.223 0.045 0.000 2.083 311 L HA -0.132 4.277 4.340 0.115 0.000 0.209 311 L C 2.664 179.565 176.870 0.052 0.000 1.083 311 L CA 0.906 55.739 54.840 -0.011 0.000 0.752 311 L CB -0.509 41.521 42.059 -0.049 0.000 0.899 311 L HN -0.044 nan 8.230 nan 0.000 0.433 312 A N -0.287 122.579 122.820 0.077 0.000 2.084 312 A HA -0.212 4.177 4.320 0.115 0.000 0.221 312 A C 1.939 179.524 177.584 0.002 0.000 1.161 312 A CA 1.667 53.706 52.037 0.005 0.000 0.653 312 A CB -0.703 18.232 19.000 -0.107 0.000 0.802 312 A HN 0.385 nan 8.150 nan 0.000 0.457 313 F N -1.277 118.718 119.950 0.075 0.000 2.473 313 F HA 0.010 4.608 4.527 0.118 0.000 0.294 313 F C 2.249 178.154 175.800 0.173 0.000 1.103 313 F CA 0.734 58.798 58.000 0.107 0.000 1.442 313 F CB -0.366 38.664 39.000 0.050 0.000 1.097 313 F HN -0.007 nan 8.300 nan 0.000 0.547 314 V N 1.450 121.473 119.914 0.182 0.000 2.231 314 V HA -0.288 3.900 4.120 0.115 0.000 0.250 314 V C -0.359 175.816 176.094 0.135 0.000 1.058 314 V CA 2.300 64.652 62.300 0.087 0.000 1.022 314 V CB -1.887 29.917 31.823 -0.032 0.000 0.640 314 V HN 0.175 nan 8.190 nan 0.000 0.445 315 P HA -0.150 nan 4.420 nan 0.000 0.221 315 P C 1.032 178.276 177.300 -0.095 0.000 1.145 315 P CA 1.512 64.610 63.100 -0.003 0.000 0.795 315 P CB -0.123 31.554 31.700 -0.037 0.000 0.775 316 W N -1.061 120.364 121.300 0.208 0.000 2.737 316 W HA 0.081 4.808 4.660 0.113 0.000 0.262 316 W C 1.978 178.688 176.519 0.318 0.000 1.282 316 W CA 0.028 57.521 57.345 0.247 0.000 1.386 316 W CB -0.724 28.915 29.460 0.298 0.000 1.099 316 W HN -0.100 nan 8.180 nan 0.000 0.621 317 N N 0.496 119.503 118.700 0.513 0.000 2.216 317 N HA -0.132 4.677 4.740 0.115 0.000 0.183 317 N C 1.143 176.799 175.510 0.244 0.000 1.017 317 N CA 1.118 54.423 53.050 0.425 0.000 0.861 317 N CB -0.815 37.877 38.487 0.341 0.000 0.986 317 N HN 0.213 nan 8.380 nan 0.000 0.428 318 N N 0.923 119.720 118.700 0.161 0.000 2.519 318 N HA -0.083 4.726 4.740 0.115 0.000 0.186 318 N C 1.602 177.173 175.510 0.102 0.000 1.062 318 N CA 0.737 53.844 53.050 0.095 0.000 0.910 318 N CB 0.102 38.610 38.487 0.035 0.000 0.958 318 N HN 0.311 nan 8.380 nan 0.000 0.445 319 V N -2.124 117.875 119.914 0.141 0.000 3.635 319 V HA 0.139 4.328 4.120 0.115 0.000 0.266 319 V C 1.832 178.044 176.094 0.195 0.000 1.316 319 V CA 0.123 62.505 62.300 0.137 0.000 1.060 319 V CB -0.435 31.441 31.823 0.089 0.000 0.820 319 V HN 0.059 nan 8.190 nan 0.000 0.447 320 V N 0.565 120.628 119.914 0.248 0.000 3.546 320 V HA -0.035 4.154 4.120 0.115 0.000 0.272 320 V C 1.786 177.998 176.094 0.196 0.000 1.228 320 V CA 1.554 64.007 62.300 0.255 0.000 1.184 320 V CB -1.541 30.470 31.823 0.313 0.000 0.886 320 V HN 0.704 nan 8.190 nan 0.000 0.508 321 D N 2.994 123.492 120.400 0.164 0.000 2.183 321 D HA -0.189 4.520 4.640 0.115 0.000 0.205 321 D C 1.970 178.361 176.300 0.151 0.000 0.962 321 D CA 1.241 55.322 54.000 0.136 0.000 0.849 321 D CB -0.405 40.460 40.800 0.108 0.000 0.978 321 D HN 0.691 nan 8.370 nan 0.000 0.488 322 R N 0.253 120.854 120.500 0.168 0.000 2.346 322 R HA 0.172 4.581 4.340 0.115 0.000 0.225 322 R C 0.684 177.178 176.300 0.323 0.000 0.987 322 R CA 0.133 56.364 56.100 0.218 0.000 1.106 322 R CB -0.083 30.300 30.300 0.138 0.000 1.090 322 R HN 0.098 nan 8.270 nan 0.000 0.502 323 I N 0.094 120.816 120.570 0.253 0.000 4.240 323 I HA 0.286 4.525 4.170 0.115 0.000 0.331 323 I C 1.021 177.245 176.117 0.178 0.000 1.381 323 I CA 0.447 61.892 61.300 0.241 0.000 1.136 323 I CB 0.454 38.608 38.000 0.257 0.000 1.137 323 I HN 0.538 nan 8.210 nan 0.000 0.411 324 G N 1.894 110.789 108.800 0.158 0.000 2.176 324 G HA2 -0.249 3.780 3.960 0.115 0.000 0.253 324 G HA3 -0.249 3.780 3.960 0.115 0.000 0.253 324 G C 0.391 175.366 174.900 0.126 0.000 0.979 324 G CA -0.230 44.944 45.100 0.122 0.000 0.641 324 G HN 0.330 nan 8.290 nan 0.000 0.530 325 I N 1.257 121.920 120.570 0.156 0.000 2.342 325 I HA 0.243 4.482 4.170 0.115 0.000 0.291 325 I C -0.033 176.163 176.117 0.131 0.000 1.010 325 I CA -0.693 60.708 61.300 0.168 0.000 1.308 325 I CB 1.300 39.431 38.000 0.219 0.000 1.400 325 I HN 0.053 nan 8.210 nan 0.000 0.488 326 N N 7.751 126.516 118.700 0.108 0.000 2.817 326 N HA 0.284 5.093 4.740 0.115 0.000 0.234 326 N C 0.879 176.438 175.510 0.080 0.000 1.066 326 N CA -0.162 52.930 53.050 0.069 0.000 0.926 326 N CB 0.773 39.273 38.487 0.022 0.000 1.176 326 N HN 0.598 nan 8.380 nan 0.000 0.506 327 I N 1.483 122.127 120.570 0.123 0.000 2.185 327 I HA -0.352 3.887 4.170 0.115 0.000 0.246 327 I C 2.232 178.420 176.117 0.118 0.000 1.088 327 I CA 1.134 62.549 61.300 0.192 0.000 1.347 327 I CB 0.021 38.099 38.000 0.129 0.000 1.041 327 I HN 0.395 nan 8.210 nan 0.000 0.415 328 K N 1.587 121.976 120.400 -0.018 0.000 2.074 328 K HA -0.189 4.200 4.320 0.115 0.000 0.209 328 K C 1.675 178.090 176.600 -0.309 0.000 1.048 328 K CA 1.950 57.977 56.287 -0.434 0.000 0.926 328 K CB -0.408 31.788 32.500 -0.506 0.000 0.713 328 K HN 0.375 nan 8.250 nan 0.000 0.444 329 I N 0.404 120.872 120.570 -0.170 0.000 2.429 329 I HA -0.121 4.118 4.170 0.115 0.000 0.247 329 I C 1.824 177.838 176.117 -0.173 0.000 1.099 329 I CA 1.187 62.397 61.300 -0.150 0.000 1.422 329 I CB -0.251 37.682 38.000 -0.111 0.000 1.112 329 I HN 0.269 nan 8.210 nan 0.000 0.430 330 E N 0.304 120.365 120.200 -0.233 0.000 2.479 330 E HA 0.047 4.466 4.350 0.115 0.000 0.193 330 E C -0.182 175.870 176.600 -0.914 0.000 1.049 330 E CA 0.235 56.316 56.400 -0.532 0.000 0.870 330 E CB 0.207 29.536 29.700 -0.618 0.000 0.944 330 E HN 0.387 nan 8.360 nan 0.000 0.492 331 F N 0.009 119.957 119.950 -0.003 0.000 2.664 331 F HA 0.303 4.899 4.527 0.116 0.000 0.353 331 F C -2.188 173.649 175.800 0.062 0.000 1.498 331 F CA -2.173 55.845 58.000 0.029 0.000 1.109 331 F CB 1.621 40.627 39.000 0.009 0.000 1.728 331 F HN -0.149 nan 8.300 nan 0.000 0.580 332 P HA -0.260 nan 4.420 nan 0.000 0.214 332 P C 1.682 179.088 177.300 0.177 0.000 1.164 332 P CA 1.896 65.074 63.100 0.130 0.000 0.942 332 P CB 0.338 32.078 31.700 0.067 0.000 0.791 333 E N -0.712 119.549 120.200 0.103 0.000 2.097 333 E HA -0.141 4.277 4.350 0.115 0.000 0.196 333 E C 2.118 178.790 176.600 0.119 0.000 1.000 333 E CA 1.056 57.474 56.400 0.030 0.000 0.804 333 E CB -1.162 28.507 29.700 -0.051 0.000 0.740 333 E HN 0.073 nan 8.360 nan 0.000 0.454 334 V N 0.884 120.917 119.914 0.198 0.000 2.594 334 V HA -0.245 3.944 4.120 0.115 0.000 0.253 334 V C 2.105 178.439 176.094 0.401 0.000 1.069 334 V CA 1.612 64.119 62.300 0.345 0.000 1.082 334 V CB -0.582 31.420 31.823 0.300 0.000 0.680 334 V HN 0.262 nan 8.190 nan 0.000 0.469 335 Y N 1.245 121.651 120.300 0.177 0.000 2.133 335 Y HA -0.174 4.445 4.550 0.115 0.000 0.287 335 Y C 2.495 178.450 175.900 0.092 0.000 1.134 335 Y CA 1.705 59.873 58.100 0.113 0.000 1.133 335 Y CB -0.242 38.257 38.460 0.066 0.000 0.987 335 Y HN 0.113 nan 8.280 nan 0.000 0.502 336 K N -0.794 119.636 120.400 0.050 0.000 2.009 336 K HA -0.284 4.105 4.320 0.115 0.000 0.210 336 K C 1.961 178.597 176.600 0.061 0.000 1.049 336 K CA 1.979 58.224 56.287 -0.069 0.000 0.929 336 K CB -1.009 31.496 32.500 0.008 0.000 0.714 336 K HN 0.508 nan 8.250 nan 0.000 0.440 337 W N 2.378 123.629 121.300 -0.082 0.000 2.321 337 W HA -0.240 4.488 4.660 0.113 0.000 0.306 337 W C 1.982 178.495 176.519 -0.010 0.000 1.217 337 W CA 2.226 59.508 57.345 -0.105 0.000 1.257 337 W CB -0.687 28.692 29.460 -0.135 0.000 1.145 337 W HN -0.016 nan 8.180 nan 0.000 0.509 338 T N 0.230 114.754 114.554 -0.050 0.000 2.770 338 T HA -0.210 4.209 4.350 0.115 0.000 0.263 338 T C 1.787 176.375 174.700 -0.187 0.000 1.039 338 T CA 1.727 63.708 62.100 -0.198 0.000 1.142 338 T CB -0.430 68.383 68.868 -0.092 0.000 0.868 338 T HN 0.119 nan 8.240 nan 0.000 0.435 339 K N 0.157 120.387 120.400 -0.283 0.000 2.103 339 K HA -0.188 4.200 4.320 0.115 0.000 0.207 339 K C 2.258 178.719 176.600 -0.232 0.000 1.048 339 K CA 1.262 57.345 56.287 -0.339 0.000 0.930 339 K CB -0.116 32.042 32.500 -0.569 0.000 0.716 339 K HN 0.437 nan 8.250 nan 0.000 0.444 340 H N -0.251 118.727 119.070 -0.153 0.000 2.387 340 H HA -0.078 4.547 4.556 0.114 0.000 0.299 340 H C 2.061 177.405 175.328 0.026 0.000 1.090 340 H CA 1.619 57.629 56.048 -0.063 0.000 1.332 340 H CB 0.078 29.774 29.762 -0.109 0.000 1.386 340 H HN 0.296 nan 8.280 nan 0.000 0.516 341 M N -0.708 118.956 119.600 0.108 0.000 2.193 341 M HA -0.098 4.451 4.480 0.115 0.000 0.265 341 M C 2.185 178.474 176.300 -0.018 0.000 1.071 341 M CA 0.856 56.188 55.300 0.055 0.000 1.140 341 M CB 0.022 32.589 32.600 -0.055 0.000 1.369 341 M HN 0.106 nan 8.290 nan 0.000 0.423 342 M N -0.191 119.372 119.600 -0.061 0.000 2.296 342 M HA -0.114 4.434 4.480 0.115 0.000 0.265 342 M C 1.707 177.971 176.300 -0.060 0.000 1.064 342 M CA 1.525 56.780 55.300 -0.074 0.000 1.109 342 M CB -1.022 31.522 32.600 -0.094 0.000 1.396 342 M HN 0.230 nan 8.290 nan 0.000 0.430 343 R N -0.144 120.327 120.500 -0.048 0.000 2.323 343 R HA 0.068 4.477 4.340 0.115 0.000 0.198 343 R C 0.210 176.507 176.300 -0.007 0.000 0.988 343 R CA 0.048 56.126 56.100 -0.035 0.000 1.041 343 R CB 0.022 30.295 30.300 -0.045 0.000 0.926 343 R HN 0.331 nan 8.270 nan 0.000 0.476 344 R N 0.612 121.111 120.500 -0.001 0.000 2.340 344 R HA 0.087 4.495 4.340 0.115 0.000 0.300 344 R C -1.803 174.488 176.300 -0.014 0.000 1.069 344 R CA -1.767 54.335 56.100 0.003 0.000 0.984 344 R CB 0.649 30.950 30.300 0.001 0.000 1.003 344 R HN -0.117 nan 8.270 nan 0.000 0.459 345 P HA -0.283 nan 4.420 nan 0.000 0.214 345 P C 0.970 178.261 177.300 -0.014 0.000 1.169 345 P CA 1.768 64.862 63.100 -0.011 0.000 0.908 345 P CB 0.172 31.869 31.700 -0.005 0.000 0.791 346 A N -0.767 122.044 122.820 -0.016 0.000 1.892 346 A HA -0.223 4.166 4.320 0.115 0.000 0.218 346 A C 2.348 179.925 177.584 -0.012 0.000 1.188 346 A CA 2.423 54.453 52.037 -0.011 0.000 0.631 346 A CB -1.856 17.127 19.000 -0.030 0.000 0.822 346 A HN 0.063 nan 8.150 nan 0.000 0.447 347 V N 0.049 119.945 119.914 -0.030 0.000 2.343 347 V HA -0.263 3.925 4.120 0.115 0.000 0.247 347 V C 2.412 178.470 176.094 -0.060 0.000 1.051 347 V CA 1.965 64.238 62.300 -0.045 0.000 1.036 347 V CB -0.760 31.030 31.823 -0.056 0.000 0.654 347 V HN 0.572 nan 8.190 nan 0.000 0.451 348 I N 0.432 120.971 120.570 -0.052 0.000 2.142 348 I HA -0.286 3.953 4.170 0.115 0.000 0.240 348 I C 2.582 178.669 176.117 -0.051 0.000 1.078 348 I CA 2.140 63.404 61.300 -0.060 0.000 1.343 348 I CB -0.497 37.477 38.000 -0.044 0.000 1.046 348 I HN 0.304 nan 8.210 nan 0.000 0.405 349 K N 1.552 121.939 120.400 -0.022 0.000 2.280 349 K HA -0.160 4.229 4.320 0.115 0.000 0.202 349 K C 1.894 178.508 176.600 0.024 0.000 1.047 349 K CA 1.413 57.700 56.287 -0.000 0.000 0.942 349 K CB 0.010 32.518 32.500 0.013 0.000 0.739 349 K HN 0.335 nan 8.250 nan 0.000 0.457 350 A N 1.498 124.330 122.820 0.021 0.000 1.881 350 A HA 0.179 4.568 4.320 0.115 0.000 0.210 350 A C 0.876 178.447 177.584 -0.021 0.000 1.239 350 A CA -0.055 52.026 52.037 0.073 0.000 0.629 350 A CB -0.268 18.779 19.000 0.078 0.000 0.906 350 A HN 0.230 nan 8.150 nan 0.000 0.460 351 L N 1.338 122.445 121.223 -0.194 0.000 2.597 351 L HA 0.143 4.551 4.340 0.115 0.000 0.271 351 L C 1.329 177.938 176.870 -0.436 0.000 1.157 351 L CA 0.805 55.314 54.840 -0.552 0.000 0.928 351 L CB -0.184 41.578 42.059 -0.495 0.000 1.216 351 L HN 0.827 nan 8.230 nan 0.000 0.481 352 R N 2.298 122.510 120.500 -0.481 0.000 1.475 352 R HA 0.051 4.460 4.340 0.115 0.000 0.035 352 R C 0.254 176.670 176.300 0.194 0.000 0.891 352 R CA 0.012 56.048 56.100 -0.107 0.000 2.847 352 R CB -0.878 29.377 30.300 -0.075 0.000 0.525 352 R HN 0.729 nan 8.270 nan 0.000 0.659 353 G N 0.000 108.928 108.800 0.213 0.000 5.446 353 G HA2 0.000 4.029 3.960 0.115 0.000 0.244 353 G HA3 0.000 4.029 3.960 0.115 0.000 0.244 353 G CA 0.000 45.293 45.100 0.322 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925