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 3lz8_1_B DATA FIRST_RESID 113 DATA SEQUENCE AARGHDLEIE VAVFLEETLA EQTRTISYNL PVYNVFGMIE SETPKTLNVK DATA SEQUENCE IPAGVVDGQR IRLKGQGTPG ENXGPNGDLW LVIHIAPHPL FDIVGHNLEI DATA SEQUENCE VLPLAPWEAA LGAKVTVPTL KESILLTVPP GSQAGQRLRI KGKGLVSXXH DATA SEQUENCE TGDLFAVIKI VMPTKPDEKA RELWQQLAAA EASFDPRKTW 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 113 A HA 0.000 nan 4.320 nan 0.000 0.244 113 A C 0.000 177.572 177.584 -0.019 0.000 1.274 113 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 113 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 114 A N 2.025 124.828 122.820 -0.029 0.000 2.384 114 A HA 0.919 5.233 4.320 -0.010 0.000 0.312 114 A C 0.252 177.800 177.584 -0.061 0.000 1.113 114 A CA -0.691 51.324 52.037 -0.037 0.000 0.779 114 A CB 1.029 20.008 19.000 -0.035 0.000 1.307 114 A HN 1.067 nan 8.150 nan 0.000 0.436 115 R N 0.013 120.472 120.500 -0.068 0.000 2.649 115 R HA 0.448 4.782 4.340 -0.010 0.000 0.270 115 R C 0.666 176.855 176.300 -0.184 0.000 1.105 115 R CA 0.484 56.533 56.100 -0.085 0.000 1.193 115 R CB 0.578 30.849 30.300 -0.048 0.000 1.120 115 R HN 0.891 nan 8.270 nan 0.000 0.561 116 G N -0.080 108.619 108.800 -0.167 0.000 2.547 116 G HA2 0.235 4.189 3.960 -0.010 0.000 0.291 116 G HA3 0.235 4.189 3.960 -0.010 0.000 0.291 116 G C -0.836 173.902 174.900 -0.269 0.000 1.211 116 G CA -0.550 44.396 45.100 -0.256 0.000 0.950 116 G HN 0.615 nan 8.290 nan 0.000 0.504 117 H N -0.257 118.847 119.070 0.057 0.000 2.496 117 H HA 0.273 4.823 4.556 -0.010 0.000 0.342 117 H C -0.585 174.792 175.328 0.081 0.000 1.170 117 H CA -0.465 55.622 56.048 0.064 0.000 1.274 117 H CB 1.318 31.115 29.762 0.059 0.000 1.538 117 H HN 0.336 nan 8.280 nan 0.000 0.542 118 D N 1.364 121.910 120.400 0.243 0.000 2.345 118 D HA 0.206 4.840 4.640 -0.010 0.000 0.247 118 D C 0.361 176.775 176.300 0.190 0.000 1.108 118 D CA -0.141 53.998 54.000 0.232 0.000 0.894 118 D CB 1.073 42.062 40.800 0.315 0.000 1.203 118 D HN 0.207 nan 8.370 nan 0.000 0.430 119 L N 1.519 122.836 121.223 0.156 0.000 2.334 119 L HA 0.446 4.780 4.340 -0.010 0.000 0.270 119 L C 0.382 177.328 176.870 0.127 0.000 1.018 119 L CA -0.641 54.253 54.840 0.090 0.000 0.811 119 L CB 1.224 43.273 42.059 -0.015 0.000 1.271 119 L HN 0.220 nan 8.230 nan 0.000 0.443 120 E N 2.755 123.004 120.200 0.080 0.000 2.275 120 E HA 0.505 4.848 4.350 -0.010 0.000 0.270 120 E C -1.367 175.266 176.600 0.054 0.000 0.882 120 E CA -0.452 56.006 56.400 0.097 0.000 0.758 120 E CB 2.994 32.739 29.700 0.074 0.000 1.195 120 E HN 0.371 nan 8.360 nan 0.000 0.419 121 I N 3.124 123.724 120.570 0.050 0.000 2.418 121 I HA 0.125 4.289 4.170 -0.010 0.000 0.287 121 I C -0.179 175.976 176.117 0.064 0.000 1.008 121 I CA -0.876 60.446 61.300 0.038 0.000 1.104 121 I CB 1.481 39.481 38.000 -0.001 0.000 1.264 121 I HN 0.349 nan 8.210 nan 0.000 0.438 122 E N 7.172 127.431 120.200 0.097 0.000 2.152 122 E HA 0.242 4.585 4.350 -0.010 0.000 0.285 122 E C -0.663 176.019 176.600 0.137 0.000 1.043 122 E CA -0.501 56.005 56.400 0.178 0.000 0.839 122 E CB 1.689 31.600 29.700 0.352 0.000 1.069 122 E HN 0.179 nan 8.360 nan 0.000 0.399 123 V N 2.642 122.604 119.914 0.081 0.000 2.334 123 V HA 0.316 4.430 4.120 -0.010 0.000 0.267 123 V C 0.480 176.589 176.094 0.026 0.000 1.040 123 V CA -0.715 61.602 62.300 0.028 0.000 0.866 123 V CB 0.795 32.611 31.823 -0.011 0.000 1.019 123 V HN 0.773 nan 8.190 nan 0.000 0.468 124 A N 5.492 128.311 122.820 -0.003 0.000 2.401 124 A HA 0.660 4.974 4.320 -0.010 0.000 0.259 124 A C -0.331 177.151 177.584 -0.170 0.000 1.103 124 A CA -0.184 51.821 52.037 -0.053 0.000 0.789 124 A CB 0.566 19.507 19.000 -0.098 0.000 1.035 124 A HN 0.702 nan 8.150 nan 0.000 0.491 125 V N 3.389 123.219 119.914 -0.140 0.000 2.569 125 V HA 0.290 4.404 4.120 -0.010 0.000 0.301 125 V C -0.973 175.084 176.094 -0.061 0.000 1.044 125 V CA -0.532 61.679 62.300 -0.149 0.000 0.874 125 V CB 1.199 32.996 31.823 -0.044 0.000 1.002 125 V HN 0.719 nan 8.190 nan 0.000 0.424 126 F N 4.537 124.517 119.950 0.050 0.000 2.578 126 F HA 0.109 4.634 4.527 -0.004 0.000 0.381 126 F C 1.170 177.016 175.800 0.077 0.000 1.069 126 F CA -0.317 57.719 58.000 0.061 0.000 1.231 126 F CB 0.195 39.224 39.000 0.048 0.000 1.086 126 F HN 0.478 nan 8.300 nan 0.000 0.564 127 L N 3.222 124.628 121.223 0.305 0.000 2.010 127 L HA -0.295 4.039 4.340 -0.010 0.000 0.219 127 L C 2.009 178.988 176.870 0.181 0.000 1.077 127 L CA 1.989 56.956 54.840 0.212 0.000 0.773 127 L CB -0.870 41.336 42.059 0.246 0.000 0.892 127 L HN 0.701 nan 8.230 nan 0.000 0.436 128 E N -0.473 119.869 120.200 0.236 0.000 2.208 128 E HA -0.277 4.067 4.350 -0.010 0.000 0.202 128 E C 1.708 178.382 176.600 0.123 0.000 1.014 128 E CA 1.753 58.257 56.400 0.173 0.000 0.819 128 E CB -0.241 29.566 29.700 0.178 0.000 0.735 128 E HN 0.684 nan 8.360 nan 0.000 0.469 129 E N -0.617 119.670 120.200 0.145 0.000 2.445 129 E HA -0.008 4.335 4.350 -0.010 0.000 0.189 129 E C 1.913 178.552 176.600 0.065 0.000 1.069 129 E CA 0.518 56.980 56.400 0.103 0.000 0.871 129 E CB -0.030 29.742 29.700 0.121 0.000 0.991 129 E HN 0.414 nan 8.360 nan 0.000 0.481 130 T N 0.670 115.258 114.554 0.058 0.000 2.607 130 T HA -0.201 4.143 4.350 -0.010 0.000 0.267 130 T C 1.859 176.566 174.700 0.012 0.000 1.049 130 T CA 1.559 63.675 62.100 0.026 0.000 1.162 130 T CB -0.622 68.251 68.868 0.008 0.000 0.863 130 T HN 0.145 nan 8.240 nan 0.000 0.424 131 L N 0.848 122.077 121.223 0.009 0.000 2.599 131 L HA 0.682 5.015 4.340 -0.010 0.000 0.230 131 L C 1.533 178.410 176.870 0.011 0.000 1.141 131 L CA 0.391 55.233 54.840 0.003 0.000 0.877 131 L CB -1.612 40.443 42.059 -0.006 0.000 1.009 131 L HN 0.792 nan 8.230 nan 0.000 0.447 132 A N 0.122 122.956 122.820 0.022 0.000 2.409 132 A HA 0.347 4.661 4.320 -0.010 0.000 0.267 132 A C 0.491 178.087 177.584 0.020 0.000 1.127 132 A CA -0.250 51.802 52.037 0.026 0.000 0.795 132 A CB 0.119 19.143 19.000 0.042 0.000 1.061 132 A HN 0.351 nan 8.150 nan 0.000 0.502 133 E N 2.646 122.855 120.200 0.015 0.000 2.003 133 E HA 0.125 4.469 4.350 -0.010 0.000 0.279 133 E C -0.274 176.335 176.600 0.014 0.000 1.132 133 E CA 0.028 56.435 56.400 0.011 0.000 0.888 133 E CB 0.186 29.891 29.700 0.008 0.000 1.056 133 E HN 0.753 nan 8.360 nan 0.000 0.399 134 Q N 1.678 121.486 119.800 0.013 0.000 2.351 134 Q HA 0.587 4.921 4.340 -0.010 0.000 0.273 134 Q C -0.754 175.252 176.000 0.010 0.000 1.077 134 Q CA -1.004 54.809 55.803 0.017 0.000 0.843 134 Q CB 1.572 30.323 28.738 0.022 0.000 1.367 134 Q HN 0.067 nan 8.270 nan 0.000 0.449 135 T N 1.407 115.969 114.554 0.013 0.000 2.791 135 T HA 0.472 4.816 4.350 -0.010 0.000 0.288 135 T C -1.023 173.683 174.700 0.009 0.000 0.999 135 T CA -0.555 61.550 62.100 0.009 0.000 0.952 135 T CB 0.808 69.683 68.868 0.011 0.000 0.938 135 T HN 0.449 nan 8.240 nan 0.000 0.444 136 R N 1.881 122.384 120.500 0.005 0.000 2.589 136 R HA 0.583 4.917 4.340 -0.010 0.000 0.293 136 R C -0.453 175.855 176.300 0.012 0.000 0.963 136 R CA -0.402 55.701 56.100 0.005 0.000 0.905 136 R CB 1.099 31.396 30.300 -0.005 0.000 1.144 136 R HN 0.459 nan 8.270 nan 0.000 0.459 137 T N 5.297 119.861 114.554 0.017 0.000 2.728 137 T HA 0.402 4.746 4.350 -0.010 0.000 0.296 137 T C -0.153 174.570 174.700 0.039 0.000 0.940 137 T CA -0.303 61.813 62.100 0.026 0.000 1.013 137 T CB 0.085 68.966 68.868 0.022 0.000 0.912 137 T HN 0.255 nan 8.240 nan 0.000 0.484 138 I N 3.082 123.689 120.570 0.061 0.000 2.437 138 I HA 0.450 4.614 4.170 -0.010 0.000 0.298 138 I C 0.464 176.673 176.117 0.153 0.000 0.984 138 I CA -0.536 60.823 61.300 0.099 0.000 1.214 138 I CB 1.593 39.650 38.000 0.095 0.000 1.365 138 I HN 0.492 nan 8.210 nan 0.000 0.469 139 S N 6.027 121.835 115.700 0.179 0.000 2.614 139 S HA 0.757 5.221 4.470 -0.010 0.000 0.288 139 S C -1.070 173.676 174.600 0.244 0.000 1.137 139 S CA -0.616 57.671 58.200 0.144 0.000 0.992 139 S CB 1.847 65.080 63.200 0.055 0.000 1.026 139 S HN 0.557 nan 8.310 nan 0.000 0.486 140 Y N 0.066 120.370 120.300 0.006 0.000 2.638 140 Y HA 0.682 5.226 4.550 -0.011 0.000 0.335 140 Y C -1.227 174.677 175.900 0.007 0.000 1.155 140 Y CA -1.305 56.801 58.100 0.010 0.000 1.046 140 Y CB 0.816 39.286 38.460 0.018 0.000 1.303 140 Y HN 0.377 nan 8.280 nan 0.000 0.460 141 N N 1.296 120.036 118.700 0.066 0.000 2.417 141 N HA 0.575 5.309 4.740 -0.010 0.000 0.300 141 N C -1.573 173.978 175.510 0.069 0.000 1.102 141 N CA -0.646 52.391 53.050 -0.021 0.000 0.886 141 N CB 2.327 40.814 38.487 0.001 0.000 1.203 141 N HN 0.700 nan 8.380 nan 0.000 0.496 142 L N 2.467 123.695 121.223 0.008 0.000 2.343 142 L HA 0.441 4.775 4.340 -0.010 0.000 0.278 142 L C -2.311 174.560 176.870 0.002 0.000 0.996 142 L CA -1.873 53.002 54.840 0.058 0.000 0.831 142 L CB 2.175 44.273 42.059 0.065 0.000 1.232 142 L HN 0.199 nan 8.230 nan 0.000 0.413 143 P HA 0.085 nan 4.420 nan 0.000 0.269 143 P C -0.879 176.313 177.300 -0.180 0.000 1.209 143 P CA -0.154 62.858 63.100 -0.147 0.000 0.776 143 P CB 0.960 32.528 31.700 -0.220 0.000 0.876 144 V N 3.801 123.558 119.914 -0.263 0.000 2.487 144 V HA 0.341 4.455 4.120 -0.010 0.000 0.298 144 V C -0.639 175.307 176.094 -0.248 0.000 1.028 144 V CA -0.485 61.724 62.300 -0.152 0.000 0.860 144 V CB 0.924 32.709 31.823 -0.063 0.000 0.991 144 V HN 0.398 nan 8.190 nan 0.000 0.427 145 Y N 2.229 122.539 120.300 0.016 0.000 2.387 145 Y HA 0.395 4.939 4.550 -0.010 0.000 0.330 145 Y C 0.922 176.823 175.900 0.002 0.000 1.133 145 Y CA -0.386 57.726 58.100 0.020 0.000 1.152 145 Y CB 1.098 39.574 38.460 0.026 0.000 1.215 145 Y HN 0.601 nan 8.280 nan 0.000 0.466 146 N N -0.028 118.778 118.700 0.177 0.000 2.297 146 N HA -0.028 4.706 4.740 -0.010 0.000 0.232 146 N C 0.765 176.267 175.510 -0.015 0.000 1.311 146 N CA -0.196 52.893 53.050 0.065 0.000 0.897 146 N CB 0.751 39.331 38.487 0.156 0.000 1.137 146 N HN 0.505 nan 8.380 nan 0.000 0.449 147 V N 1.071 120.846 119.914 -0.232 0.000 2.626 147 V HA -0.133 3.980 4.120 -0.010 0.000 0.252 147 V C 0.667 176.617 176.094 -0.240 0.000 1.067 147 V CA 1.642 63.768 62.300 -0.291 0.000 1.081 147 V CB -0.597 30.961 31.823 -0.441 0.000 0.686 147 V HN 0.541 nan 8.190 nan 0.000 0.468 148 F N 0.972 120.950 119.950 0.046 0.000 2.804 148 F HA 0.440 4.960 4.527 -0.011 0.000 0.303 148 F C 1.769 177.602 175.800 0.055 0.000 1.154 148 F CA 0.457 58.482 58.000 0.041 0.000 1.401 148 F CB -0.760 38.263 39.000 0.038 0.000 1.106 148 F HN 0.238 nan 8.300 nan 0.000 0.568 149 G N 0.674 109.597 108.800 0.206 0.000 2.160 149 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.244 149 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.244 149 G C 0.047 175.133 174.900 0.309 0.000 1.022 149 G CA 0.227 45.437 45.100 0.183 0.000 0.741 149 G HN 0.299 nan 8.290 nan 0.000 0.508 150 M N -0.451 119.358 119.600 0.349 0.000 2.716 150 M HA 0.610 5.083 4.480 -0.010 0.000 0.307 150 M C 0.734 177.152 176.300 0.196 0.000 1.223 150 M CA -1.173 54.315 55.300 0.313 0.000 0.871 150 M CB 1.613 34.322 32.600 0.181 0.000 1.739 150 M HN -0.027 nan 8.290 nan 0.000 0.475 151 I N 1.468 122.022 120.570 -0.027 0.000 2.754 151 I HA -0.040 4.124 4.170 -0.010 0.000 0.285 151 I C 0.967 177.023 176.117 -0.101 0.000 1.166 151 I CA 0.531 61.657 61.300 -0.289 0.000 1.417 151 I CB 0.377 38.197 38.000 -0.301 0.000 1.382 151 I HN 0.898 nan 8.210 nan 0.000 0.588 152 E N 2.694 122.828 120.200 -0.109 0.000 2.702 152 E HA 0.224 4.568 4.350 -0.010 0.000 0.225 152 E C 0.010 176.581 176.600 -0.048 0.000 0.942 152 E CA -0.389 55.989 56.400 -0.037 0.000 1.210 152 E CB 0.846 30.548 29.700 0.004 0.000 1.143 152 E HN 0.509 nan 8.360 nan 0.000 0.544 153 S N -0.094 115.554 115.700 -0.086 0.000 2.597 153 S HA 0.268 4.732 4.470 -0.010 0.000 0.274 153 S C -2.056 172.488 174.600 -0.093 0.000 1.132 153 S CA -0.763 57.395 58.200 -0.070 0.000 0.835 153 S CB 1.458 64.627 63.200 -0.052 0.000 1.092 153 S HN 0.186 nan 8.310 nan 0.000 0.457 154 E N 1.883 122.042 120.200 -0.069 0.000 2.246 154 E HA 0.400 4.744 4.350 -0.010 0.000 0.266 154 E C -0.806 175.758 176.600 -0.059 0.000 0.880 154 E CA -0.785 55.575 56.400 -0.067 0.000 0.762 154 E CB 2.036 31.703 29.700 -0.054 0.000 1.180 154 E HN 0.734 nan 8.360 nan 0.000 0.416 155 T N 0.624 115.141 114.554 -0.062 0.000 2.856 155 T HA 0.455 4.798 4.350 -0.010 0.000 0.292 155 T C -2.483 172.154 174.700 -0.106 0.000 0.980 155 T CA -1.901 60.157 62.100 -0.070 0.000 1.091 155 T CB 1.122 69.953 68.868 -0.063 0.000 0.936 155 T HN 0.091 nan 8.240 nan 0.000 0.503 156 P HA 0.484 nan 4.420 nan 0.000 0.290 156 P C -0.915 176.249 177.300 -0.227 0.000 1.276 156 P CA -0.745 62.262 63.100 -0.154 0.000 0.808 156 P CB 0.907 32.547 31.700 -0.100 0.000 0.966 157 K N 1.231 121.393 120.400 -0.396 0.000 2.385 157 K HA 0.729 5.042 4.320 -0.010 0.000 0.248 157 K C -0.524 175.866 176.600 -0.350 0.000 0.955 157 K CA -0.581 55.424 56.287 -0.470 0.000 0.816 157 K CB 2.422 34.412 32.500 -0.850 0.000 1.250 157 K HN 0.519 nan 8.250 nan 0.000 0.434 158 T N -0.730 113.729 114.554 -0.159 0.000 2.923 158 T HA 0.617 4.961 4.350 -0.010 0.000 0.311 158 T C -0.721 173.996 174.700 0.029 0.000 1.183 158 T CA -0.912 61.173 62.100 -0.026 0.000 1.020 158 T CB 1.061 69.917 68.868 -0.020 0.000 1.165 158 T HN 0.367 nan 8.240 nan 0.000 0.482 159 L N 1.512 122.780 121.223 0.076 0.000 2.393 159 L HA 0.567 4.901 4.340 -0.010 0.000 0.260 159 L C -0.660 176.235 176.870 0.042 0.000 1.002 159 L CA -1.101 53.776 54.840 0.061 0.000 0.818 159 L CB 2.406 44.516 42.059 0.085 0.000 1.369 159 L HN 0.713 nan 8.230 nan 0.000 0.412 160 N N 0.761 119.475 118.700 0.024 0.000 2.609 160 N HA 0.350 5.084 4.740 -0.010 0.000 0.234 160 N C -1.029 174.488 175.510 0.012 0.000 1.001 160 N CA -0.333 52.728 53.050 0.017 0.000 0.926 160 N CB 1.524 40.018 38.487 0.012 0.000 1.130 160 N HN 0.159 nan 8.380 nan 0.000 0.510 161 V N 2.651 122.572 119.914 0.011 0.000 2.461 161 V HA 0.142 4.256 4.120 -0.010 0.000 0.275 161 V C 0.396 176.489 176.094 -0.002 0.000 1.047 161 V CA -0.576 61.724 62.300 -0.000 0.000 0.955 161 V CB 0.847 32.667 31.823 -0.006 0.000 0.988 161 V HN 0.511 nan 8.190 nan 0.000 0.471 162 K N 5.922 126.319 120.400 -0.006 0.000 2.220 162 K HA 0.406 4.720 4.320 -0.010 0.000 0.283 162 K C -0.449 176.147 176.600 -0.007 0.000 1.098 162 K CA -0.002 56.283 56.287 -0.004 0.000 0.928 162 K CB 0.348 32.845 32.500 -0.004 0.000 1.214 162 K HN 0.567 nan 8.250 nan 0.000 0.442 163 I N 5.817 126.384 120.570 -0.006 0.000 2.436 163 I HA 0.067 4.231 4.170 -0.010 0.000 0.289 163 I C -1.871 174.243 176.117 -0.004 0.000 1.083 163 I CA -2.137 59.158 61.300 -0.007 0.000 1.372 163 I CB 0.330 38.325 38.000 -0.008 0.000 1.408 163 I HN 0.229 nan 8.210 nan 0.000 0.516 164 P HA 0.001 nan 4.420 nan 0.000 0.268 164 P C -0.330 176.970 177.300 -0.001 0.000 1.208 164 P CA -0.157 62.942 63.100 -0.002 0.000 0.777 164 P CB 0.561 32.259 31.700 -0.003 0.000 0.875 165 A N 1.799 124.619 122.820 0.001 0.000 2.332 165 A HA 0.499 4.812 4.320 -0.010 0.000 0.258 165 A C 1.265 178.847 177.584 -0.004 0.000 1.087 165 A CA 0.276 52.313 52.037 0.001 0.000 0.802 165 A CB -0.996 18.006 19.000 0.002 0.000 1.042 165 A HN 0.826 nan 8.150 nan 0.000 0.489 166 G N -0.453 108.343 108.800 -0.007 0.000 2.249 166 G HA2 -0.020 3.934 3.960 -0.010 0.000 0.273 166 G HA3 -0.020 3.934 3.960 -0.010 0.000 0.273 166 G C 0.339 175.228 174.900 -0.019 0.000 1.036 166 G CA 0.446 45.536 45.100 -0.017 0.000 0.824 166 G HN 2.256 nan 8.290 nan 0.000 0.504 167 V N -1.788 118.117 119.914 -0.015 0.000 2.479 167 V HA 0.652 4.766 4.120 -0.010 0.000 0.281 167 V C 1.237 177.314 176.094 -0.028 0.000 1.031 167 V CA -0.447 61.842 62.300 -0.017 0.000 1.038 167 V CB 1.386 33.199 31.823 -0.016 0.000 0.981 167 V HN 0.896 nan 8.190 nan 0.000 0.478 168 V N 4.391 124.285 119.914 -0.033 0.000 2.881 168 V HA 0.235 4.349 4.120 -0.010 0.000 0.303 168 V C 0.766 176.835 176.094 -0.041 0.000 1.070 168 V CA 0.032 62.303 62.300 -0.048 0.000 1.074 168 V CB 1.397 33.189 31.823 -0.052 0.000 1.012 168 V HN 1.250 nan 8.190 nan 0.000 0.482 169 D N 3.462 123.841 120.400 -0.035 0.000 2.478 169 D HA 0.276 4.909 4.640 -0.010 0.000 0.234 169 D C 1.215 177.490 176.300 -0.042 0.000 1.154 169 D CA 1.586 55.574 54.000 -0.021 0.000 0.874 169 D CB 0.572 41.379 40.800 0.010 0.000 1.198 169 D HN 1.174 nan 8.370 nan 0.000 0.455 170 G N 1.790 110.537 108.800 -0.088 0.000 2.200 170 G HA2 -0.367 3.586 3.960 -0.010 0.000 0.268 170 G HA3 -0.367 3.586 3.960 -0.010 0.000 0.268 170 G C 0.261 175.094 174.900 -0.112 0.000 0.986 170 G CA 1.243 46.264 45.100 -0.131 0.000 0.677 170 G HN 0.869 nan 8.290 nan 0.000 0.532 171 Q N -0.253 119.496 119.800 -0.085 0.000 2.354 171 Q HA 0.694 5.028 4.340 -0.010 0.000 0.244 171 Q C 0.327 176.309 176.000 -0.031 0.000 0.969 171 Q CA -0.383 55.395 55.803 -0.042 0.000 0.885 171 Q CB 0.754 29.478 28.738 -0.022 0.000 1.241 171 Q HN 0.469 nan 8.270 nan 0.000 0.461 172 R N 1.853 122.371 120.500 0.030 0.000 2.604 172 R HA 0.660 4.994 4.340 -0.010 0.000 0.287 172 R C -0.648 175.761 176.300 0.182 0.000 0.970 172 R CA -0.604 55.572 56.100 0.127 0.000 0.946 172 R CB 1.287 31.688 30.300 0.169 0.000 1.127 172 R HN 0.687 nan 8.270 nan 0.000 0.473 173 I N 1.573 122.260 120.570 0.196 0.000 2.582 173 I HA 0.406 4.570 4.170 -0.010 0.000 0.292 173 I C -0.494 175.583 176.117 -0.067 0.000 1.066 173 I CA -0.888 60.449 61.300 0.061 0.000 1.053 173 I CB 2.388 40.387 38.000 -0.002 0.000 1.241 173 I HN 0.420 nan 8.210 nan 0.000 0.421 174 R N 6.673 126.981 120.500 -0.321 0.000 2.387 174 R HA 0.685 5.019 4.340 -0.010 0.000 0.314 174 R C -1.803 174.222 176.300 -0.458 0.000 0.958 174 R CA -0.535 55.111 56.100 -0.756 0.000 0.846 174 R CB 1.107 30.751 30.300 -1.094 0.000 1.147 174 R HN 0.646 nan 8.270 nan 0.000 0.447 175 L N 4.951 125.904 121.223 -0.451 0.000 2.324 175 L HA 0.425 4.759 4.340 -0.010 0.000 0.274 175 L C 0.004 176.703 176.870 -0.285 0.000 1.012 175 L CA -0.714 53.962 54.840 -0.273 0.000 0.859 175 L CB 1.452 43.391 42.059 -0.199 0.000 1.224 175 L HN 0.558 nan 8.230 nan 0.000 0.429 176 K N 1.873 122.136 120.400 -0.228 0.000 2.350 176 K HA 0.317 4.631 4.320 -0.010 0.000 0.279 176 K C 1.170 177.705 176.600 -0.108 0.000 1.027 176 K CA 0.873 57.051 56.287 -0.181 0.000 0.969 176 K CB 0.833 33.250 32.500 -0.138 0.000 0.954 176 K HN 0.770 nan 8.250 nan 0.000 0.474 177 G N 2.548 111.298 108.800 -0.082 0.000 2.175 177 G HA2 -0.247 3.706 3.960 -0.010 0.000 0.265 177 G HA3 -0.247 3.706 3.960 -0.010 0.000 0.265 177 G C 0.510 175.401 174.900 -0.016 0.000 0.979 177 G CA 0.315 45.393 45.100 -0.037 0.000 0.663 177 G HN 0.653 nan 8.290 nan 0.000 0.533 178 Q N 0.068 119.842 119.800 -0.044 0.000 2.360 178 Q HA 0.244 4.578 4.340 -0.010 0.000 0.202 178 Q C 1.779 177.775 176.000 -0.007 0.000 0.915 178 Q CA 0.805 56.607 55.803 -0.001 0.000 0.943 178 Q CB 0.321 29.026 28.738 -0.055 0.000 1.064 178 Q HN 0.642 nan 8.270 nan 0.000 0.511 179 G N 0.318 109.106 108.800 -0.020 0.000 2.494 179 G HA2 0.183 4.136 3.960 -0.010 0.000 0.270 179 G HA3 0.183 4.136 3.960 -0.010 0.000 0.270 179 G C -0.226 174.724 174.900 0.083 0.000 1.423 179 G CA -0.348 44.762 45.100 0.015 0.000 1.055 179 G HN 0.034 nan 8.290 nan 0.000 0.536 180 T N 2.499 117.113 114.554 0.100 0.000 2.940 180 T HA 0.292 4.636 4.350 -0.010 0.000 0.309 180 T C -2.133 172.604 174.700 0.062 0.000 1.056 180 T CA -0.176 61.992 62.100 0.113 0.000 1.137 180 T CB 1.041 69.999 68.868 0.151 0.000 0.976 180 T HN 0.114 nan 8.240 nan 0.000 0.547 181 P HA 0.163 nan 4.420 nan 0.000 0.266 181 P C 0.358 177.652 177.300 -0.011 0.000 1.195 181 P CA -0.058 63.063 63.100 0.036 0.000 0.768 181 P CB 0.345 32.080 31.700 0.058 0.000 0.838 182 G N 1.716 110.499 108.800 -0.028 0.000 2.651 182 G HA2 0.228 4.182 3.960 -0.010 0.000 0.260 182 G HA3 0.228 4.182 3.960 -0.010 0.000 0.260 182 G C -0.569 174.300 174.900 -0.052 0.000 1.216 182 G CA -0.055 45.008 45.100 -0.063 0.000 0.913 182 G HN 0.373 nan 8.290 nan 0.000 0.535 183 E N -0.119 120.042 120.200 -0.066 0.000 2.156 183 E HA 0.389 4.733 4.350 -0.010 0.000 0.279 183 E C 0.266 176.845 176.600 -0.034 0.000 0.965 183 E CA -0.054 56.316 56.400 -0.050 0.000 0.789 183 E CB 0.176 29.840 29.700 -0.059 0.000 1.098 183 E HN 0.702 nan 8.360 nan 0.000 0.397 187 P HA 0.353 nan 4.420 nan 0.000 0.281 187 P C -0.328 176.959 177.300 -0.021 0.000 1.249 187 P CA -0.633 62.457 63.100 -0.017 0.000 0.810 187 P CB 0.975 32.666 31.700 -0.014 0.000 1.008 188 N N -0.314 118.378 118.700 -0.012 0.000 2.416 188 N HA 0.278 5.012 4.740 -0.010 0.000 0.246 188 N C 1.079 176.585 175.510 -0.007 0.000 1.260 188 N CA 0.565 53.612 53.050 -0.006 0.000 0.897 188 N CB -0.020 38.473 38.487 0.010 0.000 1.110 188 N HN 0.563 nan 8.380 nan 0.000 0.439 189 G N 0.004 108.805 108.800 0.002 0.000 2.611 189 G HA2 0.138 4.091 3.960 -0.010 0.000 0.273 189 G HA3 0.138 4.091 3.960 -0.010 0.000 0.273 189 G C -0.530 174.378 174.900 0.014 0.000 1.305 189 G CA -0.297 44.819 45.100 0.027 0.000 1.010 189 G HN 0.478 nan 8.290 nan 0.000 0.509 190 D N -1.192 119.225 120.400 0.028 0.000 2.272 190 D HA 0.459 5.093 4.640 -0.010 0.000 0.247 190 D C -0.586 175.654 176.300 -0.101 0.000 0.990 190 D CA -0.342 53.603 54.000 -0.091 0.000 0.931 190 D CB 2.347 43.035 40.800 -0.187 0.000 1.195 190 D HN 0.181 nan 8.370 nan 0.000 0.477 191 L N 1.131 122.203 121.223 -0.252 0.000 2.317 191 L HA 0.531 4.865 4.340 -0.010 0.000 0.281 191 L C -1.713 174.964 176.870 -0.322 0.000 1.024 191 L CA -0.439 54.270 54.840 -0.219 0.000 0.810 191 L CB 1.031 42.902 42.059 -0.313 0.000 1.240 191 L HN 0.310 nan 8.230 nan 0.000 0.427 192 W N 5.867 127.109 121.300 -0.097 0.000 2.587 192 W HA 0.625 5.278 4.660 -0.011 0.000 0.324 192 W C -1.119 175.352 176.519 -0.079 0.000 1.040 192 W CA -0.440 56.861 57.345 -0.073 0.000 1.222 192 W CB 1.520 30.949 29.460 -0.051 0.000 1.381 192 W HN 0.251 nan 8.180 nan 0.000 0.483 193 L N 5.291 126.596 121.223 0.136 0.000 2.265 193 L HA 0.527 4.861 4.340 -0.010 0.000 0.289 193 L C 0.080 176.987 176.870 0.061 0.000 1.033 193 L CA -1.264 53.611 54.840 0.058 0.000 0.814 193 L CB 0.444 42.505 42.059 0.004 0.000 1.203 193 L HN 0.227 nan 8.230 nan 0.000 0.423 194 V N 2.239 122.155 119.914 0.002 0.000 2.394 194 V HA 0.489 4.602 4.120 -0.010 0.000 0.282 194 V C 0.272 176.189 176.094 -0.295 0.000 1.031 194 V CA -0.709 61.516 62.300 -0.125 0.000 0.881 194 V CB 1.486 33.208 31.823 -0.168 0.000 0.982 194 V HN 0.409 nan 8.190 nan 0.000 0.451 195 I N 5.277 125.685 120.570 -0.270 0.000 2.638 195 I HA 0.408 4.572 4.170 -0.010 0.000 0.286 195 I C 0.283 176.121 176.117 -0.465 0.000 1.088 195 I CA 0.322 61.470 61.300 -0.253 0.000 1.397 195 I CB 0.210 38.139 38.000 -0.118 0.000 1.414 195 I HN 0.736 nan 8.210 nan 0.000 0.566 196 H N 5.345 124.409 119.070 -0.011 0.000 2.974 196 H HA 0.310 4.859 4.556 -0.011 0.000 0.285 196 H C -0.166 175.159 175.328 -0.005 0.000 1.227 196 H CA -0.695 55.349 56.048 -0.007 0.000 1.569 196 H CB 1.164 30.919 29.762 -0.010 0.000 1.648 196 H HN 0.281 nan 8.280 nan 0.000 0.521 197 I N 1.950 122.576 120.570 0.094 0.000 2.845 197 I HA -0.069 4.095 4.170 -0.010 0.000 0.296 197 I C 1.328 177.513 176.117 0.113 0.000 1.216 197 I CA 0.386 61.736 61.300 0.085 0.000 1.438 197 I CB -0.065 37.979 38.000 0.073 0.000 1.342 197 I HN 0.502 nan 8.210 nan 0.000 0.577 198 A N 9.754 132.656 122.820 0.137 0.000 2.371 198 A HA 0.485 4.798 4.320 -0.010 0.000 0.257 198 A C -1.931 175.775 177.584 0.203 0.000 1.089 198 A CA -1.182 50.962 52.037 0.179 0.000 0.794 198 A CB -0.270 18.899 19.000 0.282 0.000 1.029 198 A HN 0.606 nan 8.150 nan 0.000 0.488 199 P HA -0.006 nan 4.420 nan 0.000 0.263 199 P C -0.294 177.099 177.300 0.154 0.000 1.247 199 P CA 0.298 63.484 63.100 0.144 0.000 0.876 199 P CB -0.089 31.668 31.700 0.096 0.000 0.928 200 H N 6.399 125.534 119.070 0.108 0.000 2.871 200 H HA 0.038 4.585 4.556 -0.016 0.000 0.355 200 H C -0.968 174.376 175.328 0.027 0.000 1.092 200 H CA -0.839 55.265 56.048 0.093 0.000 1.420 200 H CB 0.986 30.849 29.762 0.168 0.000 1.400 200 H HN 0.302 nan 8.280 nan 0.000 0.604 201 P HA -0.070 nan 4.420 nan 0.000 0.221 201 P C 1.220 178.496 177.300 -0.041 0.000 1.150 201 P CA 0.921 63.937 63.100 -0.141 0.000 0.800 201 P CB 0.752 32.297 31.700 -0.259 0.000 0.787 202 L N -3.018 118.257 121.223 0.085 0.000 2.541 202 L HA 0.220 4.554 4.340 -0.010 0.000 0.187 202 L C 1.050 177.780 176.870 -0.234 0.000 1.098 202 L CA -0.004 54.710 54.840 -0.211 0.000 0.846 202 L CB -0.529 41.148 42.059 -0.637 0.000 1.151 202 L HN -0.216 nan 8.230 nan 0.000 0.492 203 F N 0.500 120.542 119.950 0.154 0.000 2.403 203 F HA 0.327 4.862 4.527 0.013 0.000 0.320 203 F C 0.232 176.066 175.800 0.056 0.000 1.176 203 F CA -0.557 57.428 58.000 -0.025 0.000 1.206 203 F CB 0.275 39.111 39.000 -0.272 0.000 1.235 203 F HN -0.089 nan 8.300 nan 0.000 0.565 204 D N 1.182 121.728 120.400 0.243 0.000 2.855 204 D HA 0.285 4.919 4.640 -0.010 0.000 0.241 204 D C -0.934 175.445 176.300 0.132 0.000 1.277 204 D CA -0.343 53.755 54.000 0.162 0.000 0.918 204 D CB 1.372 42.245 40.800 0.122 0.000 1.462 204 D HN 0.390 nan 8.370 nan 0.000 0.559 205 I N 2.905 123.538 120.570 0.106 0.000 2.436 205 I HA 0.163 4.327 4.170 -0.010 0.000 0.289 205 I C -0.119 176.037 176.117 0.066 0.000 1.083 205 I CA -0.308 61.035 61.300 0.073 0.000 1.372 205 I CB 0.994 39.025 38.000 0.052 0.000 1.408 205 I HN 0.080 nan 8.210 nan 0.000 0.516 206 V N 6.553 126.510 119.914 0.072 0.000 2.462 206 V HA 0.620 4.734 4.120 -0.010 0.000 0.288 206 V C 0.616 176.756 176.094 0.076 0.000 1.020 206 V CA 0.019 62.356 62.300 0.062 0.000 0.857 206 V CB 0.751 32.606 31.823 0.052 0.000 1.013 206 V HN 1.143 nan 8.190 nan 0.000 0.431 207 G N 3.613 112.451 108.800 0.063 0.000 2.514 207 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.265 207 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.265 207 G C 0.610 175.568 174.900 0.096 0.000 1.150 207 G CA 0.693 45.846 45.100 0.088 0.000 0.959 207 G HN 0.781 nan 8.290 nan 0.000 0.556 208 H N 2.207 121.324 119.070 0.079 0.000 2.586 208 H HA 0.259 4.808 4.556 -0.011 0.000 0.273 208 H C 0.663 176.031 175.328 0.066 0.000 0.997 208 H CA 0.686 56.779 56.048 0.075 0.000 1.177 208 H CB -0.034 29.804 29.762 0.126 0.000 1.471 208 H HN 0.314 nan 8.280 nan 0.000 0.538 209 N N 0.217 119.046 118.700 0.214 0.000 2.459 209 N HA 0.338 5.072 4.740 -0.010 0.000 0.288 209 N C -0.529 175.067 175.510 0.144 0.000 1.186 209 N CA -0.481 52.684 53.050 0.191 0.000 0.917 209 N CB 1.978 40.652 38.487 0.312 0.000 1.219 209 N HN 0.061 nan 8.380 nan 0.000 0.525 210 L N 0.503 121.797 121.223 0.119 0.000 2.334 210 L HA 0.514 4.847 4.340 -0.010 0.000 0.273 210 L C 0.095 177.094 176.870 0.214 0.000 1.013 210 L CA -0.633 54.273 54.840 0.110 0.000 0.816 210 L CB 1.559 43.594 42.059 -0.041 0.000 1.278 210 L HN 0.310 nan 8.230 nan 0.000 0.431 211 E N 2.083 122.423 120.200 0.233 0.000 2.238 211 E HA 0.559 4.903 4.350 -0.010 0.000 0.267 211 E C -1.446 175.296 176.600 0.237 0.000 0.887 211 E CA -0.779 55.764 56.400 0.239 0.000 0.769 211 E CB 3.411 33.210 29.700 0.165 0.000 1.187 211 E HN 0.251 nan 8.360 nan 0.000 0.416 212 I N 2.178 122.870 120.570 0.203 0.000 2.533 212 I HA 0.184 4.348 4.170 -0.010 0.000 0.290 212 I C -1.205 174.955 176.117 0.072 0.000 1.056 212 I CA -0.799 60.572 61.300 0.118 0.000 1.057 212 I CB 1.812 39.905 38.000 0.155 0.000 1.240 212 I HN 0.270 nan 8.210 nan 0.000 0.423 213 V N 7.679 127.607 119.914 0.024 0.000 2.508 213 V HA 0.173 4.287 4.120 -0.010 0.000 0.281 213 V C -0.154 175.944 176.094 0.007 0.000 1.041 213 V CA -0.439 61.871 62.300 0.018 0.000 1.016 213 V CB 1.171 32.995 31.823 0.001 0.000 0.984 213 V HN 0.540 nan 8.190 nan 0.000 0.478 214 L N 9.837 131.068 121.223 0.014 0.000 2.314 214 L HA 0.548 4.882 4.340 -0.010 0.000 0.275 214 L C -2.414 174.446 176.870 -0.016 0.000 1.068 214 L CA -2.333 52.509 54.840 0.004 0.000 0.894 214 L CB 0.741 42.810 42.059 0.018 0.000 1.275 214 L HN 0.366 nan 8.230 nan 0.000 0.432 215 P HA 0.203 nan 4.420 nan 0.000 0.267 215 P C -0.983 176.280 177.300 -0.061 0.000 1.209 215 P CA 0.378 63.453 63.100 -0.042 0.000 0.763 215 P CB 0.602 32.279 31.700 -0.038 0.000 0.816 216 L N 1.948 123.116 121.223 -0.092 0.000 2.388 216 L HA 0.697 5.030 4.340 -0.010 0.000 0.264 216 L C 0.286 177.009 176.870 -0.245 0.000 0.998 216 L CA -1.285 53.470 54.840 -0.142 0.000 0.817 216 L CB 2.285 44.274 42.059 -0.117 0.000 1.338 216 L HN 0.270 nan 8.230 nan 0.000 0.414 217 A N 3.095 125.667 122.820 -0.415 0.000 2.322 217 A HA 0.554 4.868 4.320 -0.010 0.000 0.269 217 A C -1.715 175.414 177.584 -0.759 0.000 1.094 217 A CA -1.286 50.272 52.037 -0.799 0.000 0.807 217 A CB 0.213 18.355 19.000 -1.431 0.000 1.047 217 A HN 0.593 nan 8.150 nan 0.000 0.487 218 P HA -0.198 nan 4.420 nan 0.000 0.215 218 P C 1.227 178.437 177.300 -0.151 0.000 1.153 218 P CA 2.119 65.079 63.100 -0.234 0.000 0.853 218 P CB -0.302 31.432 31.700 0.057 0.000 0.788 219 W N 1.488 122.806 121.300 0.031 0.000 2.338 219 W HA -0.072 4.582 4.660 -0.010 0.000 0.304 219 W C 1.853 178.365 176.519 -0.012 0.000 1.212 219 W CA 0.962 58.294 57.345 -0.021 0.000 1.264 219 W CB -1.960 27.463 29.460 -0.062 0.000 1.142 219 W HN -0.012 nan 8.180 nan 0.000 0.512 220 E N 0.872 120.939 120.200 -0.221 0.000 2.118 220 E HA -0.208 4.136 4.350 -0.010 0.000 0.195 220 E C 2.485 179.053 176.600 -0.053 0.000 0.992 220 E CA 1.558 57.912 56.400 -0.078 0.000 0.804 220 E CB -0.458 29.146 29.700 -0.159 0.000 0.741 220 E HN 0.431 nan 8.360 nan 0.000 0.458 221 A N 1.317 124.080 122.820 -0.094 0.000 1.897 221 A HA 0.027 4.341 4.320 -0.010 0.000 0.215 221 A C 2.340 179.910 177.584 -0.024 0.000 1.181 221 A CA 1.382 53.386 52.037 -0.055 0.000 0.620 221 A CB -0.417 18.542 19.000 -0.068 0.000 0.821 221 A HN 0.277 nan 8.150 nan 0.000 0.443 222 A N -0.065 122.751 122.820 -0.007 0.000 1.854 222 A HA 0.044 4.358 4.320 -0.010 0.000 0.214 222 A C 2.136 179.729 177.584 0.014 0.000 1.192 222 A CA 1.440 53.478 52.037 0.003 0.000 0.611 222 A CB -0.637 18.376 19.000 0.021 0.000 0.832 222 A HN 0.438 nan 8.150 nan 0.000 0.442 223 L N -1.291 119.956 121.223 0.041 0.000 2.109 223 L HA 0.252 4.585 4.340 -0.010 0.000 0.207 223 L C 1.312 178.198 176.870 0.026 0.000 1.086 223 L CA 0.602 55.465 54.840 0.038 0.000 0.760 223 L CB -0.943 41.156 42.059 0.067 0.000 0.910 223 L HN 0.667 nan 8.230 nan 0.000 0.437 224 G N -0.592 108.223 108.800 0.026 0.000 2.629 224 G HA2 0.306 4.260 3.960 -0.010 0.000 0.686 224 G HA3 0.306 4.260 3.960 -0.010 0.000 0.686 224 G C -1.080 173.836 174.900 0.027 0.000 1.232 224 G CA -0.570 44.540 45.100 0.017 0.000 0.803 224 G HN 0.561 nan 8.290 nan 0.000 0.638 225 A N 0.785 123.617 122.820 0.020 0.000 2.605 225 A HA 0.832 5.146 4.320 -0.010 0.000 0.294 225 A C -0.648 176.947 177.584 0.019 0.000 1.062 225 A CA -0.594 51.459 52.037 0.027 0.000 0.682 225 A CB 1.415 20.437 19.000 0.037 0.000 1.278 225 A HN 0.948 nan 8.150 nan 0.000 0.410 226 K N 1.143 121.555 120.400 0.021 0.000 2.293 226 K HA 0.597 4.910 4.320 -0.010 0.000 0.267 226 K C -0.757 175.854 176.600 0.019 0.000 1.010 226 K CA -0.575 55.722 56.287 0.017 0.000 0.875 226 K CB 1.775 34.284 32.500 0.015 0.000 1.106 226 K HN 0.860 nan 8.250 nan 0.000 0.450 227 V N -0.960 118.964 119.914 0.017 0.000 2.841 227 V HA 0.446 4.560 4.120 -0.010 0.000 0.310 227 V C 0.032 176.137 176.094 0.018 0.000 1.090 227 V CA -1.142 61.168 62.300 0.018 0.000 0.930 227 V CB 1.512 33.344 31.823 0.015 0.000 1.014 227 V HN 0.801 nan 8.190 nan 0.000 0.425 228 T N 1.085 115.651 114.554 0.019 0.000 2.870 228 T HA 0.609 4.952 4.350 -0.010 0.000 0.300 228 T C -0.153 174.562 174.700 0.026 0.000 0.989 228 T CA -0.334 61.779 62.100 0.022 0.000 1.139 228 T CB 0.895 69.776 68.868 0.021 0.000 0.920 228 T HN 0.948 nan 8.240 nan 0.000 0.537 229 V N 6.015 125.951 119.914 0.035 0.000 2.656 229 V HA 0.528 4.641 4.120 -0.010 0.000 0.307 229 V C -2.116 174.026 176.094 0.079 0.000 1.051 229 V CA -2.209 60.121 62.300 0.051 0.000 0.893 229 V CB 2.025 33.882 31.823 0.056 0.000 0.999 229 V HN 0.841 nan 8.190 nan 0.000 0.426 230 P HA 0.347 nan 4.420 nan 0.000 0.277 230 P C -0.450 177.038 177.300 0.313 0.000 1.240 230 P CA 0.095 63.298 63.100 0.171 0.000 0.798 230 P CB 1.481 33.268 31.700 0.145 0.000 0.979 231 T N -1.674 113.024 114.554 0.239 0.000 2.633 231 T HA 0.343 4.687 4.350 -0.010 0.000 0.262 231 T C 1.539 176.226 174.700 -0.021 0.000 0.920 231 T CA -0.770 61.372 62.100 0.069 0.000 1.062 231 T CB -0.023 68.832 68.868 -0.022 0.000 1.390 231 T HN 0.103 nan 8.240 nan 0.000 0.549 232 L N 0.319 121.405 121.223 -0.229 0.000 2.013 232 L HA -0.053 4.281 4.340 -0.010 0.000 0.212 232 L C 2.588 179.449 176.870 -0.014 0.000 1.073 232 L CA 1.715 56.447 54.840 -0.180 0.000 0.753 232 L CB -0.458 41.491 42.059 -0.184 0.000 0.890 232 L HN 0.681 nan 8.230 nan 0.000 0.432 233 K N -1.123 119.274 120.400 -0.005 0.000 2.831 233 K HA 0.095 4.409 4.320 -0.010 0.000 0.251 233 K C 0.557 177.180 176.600 0.038 0.000 1.221 233 K CA -0.321 55.980 56.287 0.023 0.000 0.976 233 K CB 0.062 32.566 32.500 0.007 0.000 1.745 233 K HN 0.041 nan 8.250 nan 0.000 0.414 234 E N 1.171 121.385 120.200 0.023 0.000 2.620 234 E HA 0.172 4.515 4.350 -0.010 0.000 0.255 234 E C -0.753 175.869 176.600 0.037 0.000 1.346 234 E CA -0.472 55.944 56.400 0.027 0.000 1.013 234 E CB 0.377 30.086 29.700 0.015 0.000 1.131 234 E HN -0.066 nan 8.360 nan 0.000 0.608 235 S N 0.628 116.348 115.700 0.034 0.000 2.640 235 S HA 0.385 4.849 4.470 -0.010 0.000 0.320 235 S C 0.222 174.838 174.600 0.028 0.000 1.097 235 S CA -0.981 57.243 58.200 0.041 0.000 1.092 235 S CB 0.219 63.444 63.200 0.041 0.000 0.988 235 S HN 0.557 nan 8.310 nan 0.000 0.470 236 I N 1.113 121.698 120.570 0.026 0.000 3.394 236 I HA 0.548 4.712 4.170 -0.010 0.000 0.264 236 I C -0.300 175.827 176.117 0.017 0.000 1.184 236 I CA -0.976 60.333 61.300 0.015 0.000 0.890 236 I CB 0.000 38.003 38.000 0.005 0.000 1.619 236 I HN 0.529 nan 8.210 nan 0.000 0.820 237 L N 2.734 123.963 121.223 0.011 0.000 2.417 237 L HA 0.464 4.798 4.340 -0.010 0.000 0.259 237 L C -0.862 176.013 176.870 0.009 0.000 1.023 237 L CA -0.444 54.403 54.840 0.012 0.000 0.901 237 L CB 0.624 42.688 42.059 0.010 0.000 1.227 237 L HN 0.641 nan 8.230 nan 0.000 0.454 238 L N 3.818 125.048 121.223 0.012 0.000 2.371 238 L HA 0.603 4.937 4.340 -0.010 0.000 0.272 238 L C 0.351 177.228 176.870 0.010 0.000 1.124 238 L CA 0.499 55.345 54.840 0.010 0.000 0.816 238 L CB 1.343 43.411 42.059 0.014 0.000 1.129 238 L HN 0.767 nan 8.230 nan 0.000 0.448 239 T N 2.255 116.814 114.554 0.008 0.000 2.824 239 T HA 0.675 5.019 4.350 -0.010 0.000 0.280 239 T C -0.502 174.204 174.700 0.010 0.000 0.995 239 T CA -0.785 61.320 62.100 0.009 0.000 1.009 239 T CB 1.259 70.132 68.868 0.007 0.000 0.955 239 T HN 0.357 nan 8.240 nan 0.000 0.452 240 V N 5.422 125.342 119.914 0.009 0.000 2.398 240 V HA 0.445 4.558 4.120 -0.010 0.000 0.286 240 V C -2.094 174.004 176.094 0.007 0.000 1.026 240 V CA -2.014 60.291 62.300 0.007 0.000 0.868 240 V CB 1.109 32.932 31.823 0.001 0.000 0.982 240 V HN 0.819 nan 8.190 nan 0.000 0.443 241 P HA 0.294 nan 4.420 nan 0.000 0.272 241 P C -2.755 174.546 177.300 0.002 0.000 1.240 241 P CA -1.609 61.494 63.100 0.005 0.000 0.791 241 P CB -0.217 31.487 31.700 0.006 0.000 0.978 242 P HA 0.159 nan 4.420 nan 0.000 0.275 242 P C 0.852 178.146 177.300 -0.009 0.000 1.227 242 P CA 0.701 63.800 63.100 -0.002 0.000 0.781 242 P CB 0.188 31.887 31.700 -0.001 0.000 0.906 243 G N 1.343 110.133 108.800 -0.017 0.000 2.184 243 G HA2 -0.262 3.692 3.960 -0.010 0.000 0.264 243 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.264 243 G C 0.405 175.288 174.900 -0.029 0.000 0.975 243 G CA 0.117 45.199 45.100 -0.030 0.000 0.642 243 G HN 0.583 nan 8.290 nan 0.000 0.536 244 S N 0.982 116.671 115.700 -0.019 0.000 2.554 244 S HA 0.344 4.807 4.470 -0.010 0.000 0.290 244 S C 0.503 175.090 174.600 -0.021 0.000 1.309 244 S CA 0.230 58.422 58.200 -0.014 0.000 1.047 244 S CB 0.949 64.145 63.200 -0.008 0.000 0.828 244 S HN 0.492 nan 8.310 nan 0.000 0.509 245 Q N 0.508 120.301 119.800 -0.012 0.000 2.297 245 Q HA 0.564 4.898 4.340 -0.010 0.000 0.268 245 Q C -0.248 175.749 176.000 -0.005 0.000 1.045 245 Q CA -0.773 55.023 55.803 -0.010 0.000 0.861 245 Q CB 1.738 30.476 28.738 -0.001 0.000 1.344 245 Q HN 0.778 nan 8.270 nan 0.000 0.452 246 A N 0.071 122.890 122.820 -0.002 0.000 2.492 246 A HA 0.456 4.770 4.320 -0.010 0.000 0.254 246 A C 1.078 178.663 177.584 0.001 0.000 1.091 246 A CA 1.045 53.080 52.037 -0.003 0.000 0.768 246 A CB -0.575 18.425 19.000 -0.000 0.000 1.028 246 A HN 0.956 nan 8.150 nan 0.000 0.498 247 G N 1.043 109.843 108.800 0.001 0.000 2.213 247 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.226 247 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.226 247 G C 0.424 175.327 174.900 0.005 0.000 0.992 247 G CA 0.346 45.447 45.100 0.002 0.000 0.632 247 G HN 1.177 nan 8.290 nan 0.000 0.511 248 Q N 0.718 120.524 119.800 0.010 0.000 2.398 248 Q HA 0.268 4.601 4.340 -0.010 0.000 0.329 248 Q C 0.639 176.661 176.000 0.037 0.000 1.079 248 Q CA 0.777 56.592 55.803 0.020 0.000 1.041 248 Q CB 0.130 28.879 28.738 0.019 0.000 1.084 248 Q HN 0.499 nan 8.270 nan 0.000 0.386 249 R N 4.848 125.376 120.500 0.046 0.000 2.471 249 R HA 0.306 4.640 4.340 -0.010 0.000 0.292 249 R C -1.066 175.341 176.300 0.180 0.000 1.192 249 R CA -0.285 55.867 56.100 0.087 0.000 1.257 249 R CB 0.073 30.367 30.300 -0.011 0.000 1.130 249 R HN 0.644 nan 8.270 nan 0.000 0.558 250 L N 3.009 124.337 121.223 0.175 0.000 2.281 250 L HA 0.325 4.659 4.340 -0.010 0.000 0.285 250 L C 0.508 177.479 176.870 0.170 0.000 1.074 250 L CA -0.462 54.465 54.840 0.145 0.000 0.817 250 L CB 1.178 43.284 42.059 0.079 0.000 1.168 250 L HN 0.314 nan 8.230 nan 0.000 0.434 251 R N 5.133 125.684 120.500 0.085 0.000 2.428 251 R HA 0.684 5.018 4.340 -0.010 0.000 0.294 251 R C -0.602 175.585 176.300 -0.189 0.000 1.000 251 R CA -0.280 55.691 56.100 -0.214 0.000 0.960 251 R CB 0.952 31.086 30.300 -0.276 0.000 1.076 251 R HN 0.601 nan 8.270 nan 0.000 0.475 252 I N 3.976 124.387 120.570 -0.264 0.000 2.448 252 I HA 0.293 4.457 4.170 -0.010 0.000 0.281 252 I C -0.007 175.993 176.117 -0.196 0.000 1.027 252 I CA -1.004 60.200 61.300 -0.159 0.000 1.111 252 I CB 1.977 39.920 38.000 -0.095 0.000 1.236 252 I HN 0.671 nan 8.210 nan 0.000 0.452 253 K N 2.421 122.729 120.400 -0.153 0.000 2.185 253 K HA 0.725 5.039 4.320 -0.010 0.000 0.271 253 K C 0.866 177.410 176.600 -0.094 0.000 1.013 253 K CA 0.129 56.336 56.287 -0.133 0.000 0.943 253 K CB 1.060 33.501 32.500 -0.100 0.000 0.998 253 K HN 1.154 nan 8.250 nan 0.000 0.468 254 G N -0.277 108.473 108.800 -0.082 0.000 2.175 254 G HA2 -0.178 3.776 3.960 -0.010 0.000 0.244 254 G HA3 -0.178 3.776 3.960 -0.010 0.000 0.244 254 G C -0.288 174.567 174.900 -0.074 0.000 0.982 254 G CA 0.213 45.275 45.100 -0.063 0.000 0.641 254 G HN 0.644 nan 8.290 nan 0.000 0.527 255 K N 0.581 120.921 120.400 -0.100 0.000 2.579 255 K HA 0.730 5.044 4.320 -0.010 0.000 0.250 255 K C 0.304 176.811 176.600 -0.155 0.000 0.952 255 K CA 0.197 56.407 56.287 -0.128 0.000 0.857 255 K CB 1.443 33.867 32.500 -0.127 0.000 1.123 255 K HN 1.136 nan 8.250 nan 0.000 0.433 256 G N 1.046 109.754 108.800 -0.152 0.000 2.325 256 G HA2 0.241 4.195 3.960 -0.010 0.000 0.295 256 G HA3 0.241 4.195 3.960 -0.010 0.000 0.295 256 G C -1.625 173.220 174.900 -0.092 0.000 1.274 256 G CA -1.064 43.959 45.100 -0.127 0.000 0.857 256 G HN 0.214 nan 8.290 nan 0.000 0.499 257 L N 0.258 121.466 121.223 -0.026 0.000 2.559 257 L HA 0.327 4.661 4.340 -0.010 0.000 0.282 257 L C 0.802 177.670 176.870 -0.004 0.000 1.232 257 L CA 0.478 55.301 54.840 -0.029 0.000 0.885 257 L CB 0.546 42.562 42.059 -0.073 0.000 1.131 257 L HN 0.329 nan 8.230 nan 0.000 0.498 258 V N 2.676 122.556 119.914 -0.055 0.000 2.732 258 V HA 0.910 5.024 4.120 -0.010 0.000 0.310 258 V C 0.040 176.085 176.094 -0.081 0.000 1.053 258 V CA -0.051 62.205 62.300 -0.073 0.000 0.957 258 V CB 1.922 33.706 31.823 -0.064 0.000 1.018 258 V HN 1.052 nan 8.190 nan 0.000 0.452 263 T N 0.165 114.703 114.554 -0.027 0.000 2.906 263 T HA 0.586 4.929 4.350 -0.010 0.000 0.295 263 T C 0.523 175.242 174.700 0.031 0.000 1.061 263 T CA 0.017 62.077 62.100 -0.066 0.000 1.000 263 T CB 2.004 70.852 68.868 -0.034 0.000 1.103 263 T HN 0.825 nan 8.240 nan 0.000 0.486 264 G N 0.560 109.376 108.800 0.027 0.000 2.606 264 G HA2 0.637 4.590 3.960 -0.010 0.000 0.262 264 G HA3 0.637 4.590 3.960 -0.010 0.000 0.262 264 G C -1.301 173.593 174.900 -0.010 0.000 1.394 264 G CA -0.463 44.678 45.100 0.067 0.000 1.044 264 G HN 0.597 nan 8.290 nan 0.000 0.553 265 D N -1.252 119.131 120.400 -0.029 0.000 2.671 265 D HA 0.488 5.121 4.640 -0.010 0.000 0.232 265 D C -0.975 175.209 176.300 -0.193 0.000 1.114 265 D CA -0.403 53.502 54.000 -0.157 0.000 0.858 265 D CB 2.490 43.130 40.800 -0.267 0.000 1.544 265 D HN 0.244 nan 8.370 nan 0.000 0.471 266 L N 1.213 122.289 121.223 -0.246 0.000 2.325 266 L HA 0.584 4.918 4.340 -0.010 0.000 0.279 266 L C -1.443 175.269 176.870 -0.263 0.000 1.054 266 L CA -0.275 54.479 54.840 -0.143 0.000 0.804 266 L CB 0.608 42.620 42.059 -0.079 0.000 1.200 266 L HN 0.223 nan 8.230 nan 0.000 0.436 267 F N 3.719 123.700 119.950 0.052 0.000 2.449 267 F HA 0.637 5.156 4.527 -0.014 0.000 0.342 267 F C 0.381 176.215 175.800 0.056 0.000 1.127 267 F CA -0.587 57.441 58.000 0.047 0.000 0.975 267 F CB 1.715 40.739 39.000 0.041 0.000 1.146 267 F HN 0.598 nan 8.300 nan 0.000 0.444 268 A N 3.874 126.820 122.820 0.210 0.000 2.343 268 A HA 0.562 4.876 4.320 -0.010 0.000 0.305 268 A C -0.481 177.183 177.584 0.134 0.000 1.308 268 A CA -0.570 51.551 52.037 0.139 0.000 0.949 268 A CB -0.306 18.745 19.000 0.086 0.000 1.148 268 A HN 0.702 nan 8.150 nan 0.000 0.545 269 V N 2.834 122.814 119.914 0.110 0.000 2.348 269 V HA 0.477 4.591 4.120 -0.010 0.000 0.270 269 V C 0.155 176.273 176.094 0.039 0.000 1.037 269 V CA -0.619 61.724 62.300 0.070 0.000 0.872 269 V CB -0.054 31.800 31.823 0.051 0.000 1.002 269 V HN 0.604 nan 8.190 nan 0.000 0.464 270 I N 4.949 125.537 120.570 0.029 0.000 2.618 270 I HA 0.264 4.428 4.170 -0.010 0.000 0.284 270 I C 0.427 176.542 176.117 -0.003 0.000 1.146 270 I CA 0.416 61.720 61.300 0.008 0.000 1.425 270 I CB 0.706 38.708 38.000 0.002 0.000 1.383 270 I HN 0.804 nan 8.210 nan 0.000 0.562 271 K N 7.444 127.835 120.400 -0.015 0.000 2.468 271 K HA 0.573 4.887 4.320 -0.010 0.000 0.252 271 K C -1.385 175.190 176.600 -0.041 0.000 0.932 271 K CA -0.655 55.619 56.287 -0.021 0.000 0.794 271 K CB 1.701 34.191 32.500 -0.017 0.000 1.241 271 K HN 0.510 nan 8.250 nan 0.000 0.428 272 I N 5.251 125.794 120.570 -0.045 0.000 2.321 272 I HA 0.255 4.419 4.170 -0.010 0.000 0.291 272 I C -0.016 176.060 176.117 -0.068 0.000 0.998 272 I CA -1.017 60.242 61.300 -0.069 0.000 1.227 272 I CB 1.520 39.485 38.000 -0.058 0.000 1.368 272 I HN 0.414 nan 8.210 nan 0.000 0.466 273 V N 4.551 124.408 119.914 -0.094 0.000 3.019 273 V HA 0.669 4.783 4.120 -0.010 0.000 0.317 273 V C -0.363 175.682 176.094 -0.083 0.000 1.094 273 V CA -0.815 61.442 62.300 -0.073 0.000 1.000 273 V CB 2.293 34.081 31.823 -0.057 0.000 1.060 273 V HN 0.571 nan 8.190 nan 0.000 0.443 274 M N 2.771 122.351 119.600 -0.032 0.000 2.530 274 M HA 0.626 5.100 4.480 -0.010 0.000 0.307 274 M C -2.415 173.926 176.300 0.067 0.000 1.161 274 M CA -1.601 53.712 55.300 0.020 0.000 0.903 274 M CB 1.312 33.906 32.600 -0.010 0.000 1.711 274 M HN 0.753 nan 8.290 nan 0.000 0.451 275 P HA 0.304 nan 4.420 nan 0.000 0.286 275 P C 0.003 177.370 177.300 0.111 0.000 1.293 275 P CA -0.134 63.067 63.100 0.167 0.000 0.770 275 P CB -0.031 31.838 31.700 0.282 0.000 1.206 276 T N -2.760 111.850 114.554 0.094 0.000 2.889 276 T HA 0.136 4.480 4.350 -0.010 0.000 0.340 276 T C 0.491 175.228 174.700 0.062 0.000 1.145 276 T CA -0.658 61.477 62.100 0.059 0.000 0.986 276 T CB 0.085 68.981 68.868 0.047 0.000 1.461 276 T HN 0.459 nan 8.240 nan 0.000 0.541 277 K N 2.360 122.783 120.400 0.039 0.000 2.451 277 K HA 0.149 4.463 4.320 -0.010 0.000 0.280 277 K C -2.040 174.604 176.600 0.073 0.000 1.020 277 K CA -1.256 55.051 56.287 0.034 0.000 1.008 277 K CB -0.061 32.451 32.500 0.021 0.000 0.917 277 K HN 0.465 nan 8.250 nan 0.000 0.478 278 P HA 0.103 nan 4.420 nan 0.000 0.282 278 P C -1.128 176.237 177.300 0.107 0.000 1.249 278 P CA -0.580 62.612 63.100 0.153 0.000 0.806 278 P CB 0.910 32.784 31.700 0.290 0.000 0.984 279 D N 0.019 120.470 120.400 0.086 0.000 2.384 279 D HA -0.034 4.600 4.640 -0.010 0.000 0.244 279 D C 1.163 177.497 176.300 0.057 0.000 1.251 279 D CA -0.420 53.614 54.000 0.056 0.000 0.961 279 D CB 0.424 41.246 40.800 0.037 0.000 1.116 279 D HN 0.551 nan 8.370 nan 0.000 0.484 280 E N -0.320 119.903 120.200 0.039 0.000 2.086 280 E HA -0.329 4.015 4.350 -0.010 0.000 0.205 280 E C 1.755 178.375 176.600 0.034 0.000 1.027 280 E CA 2.193 58.614 56.400 0.035 0.000 0.830 280 E CB 0.140 29.853 29.700 0.022 0.000 0.751 280 E HN 0.316 nan 8.360 nan 0.000 0.456 281 K N -0.399 120.010 120.400 0.016 0.000 2.001 281 K HA 0.018 4.331 4.320 -0.010 0.000 0.208 281 K C 2.206 178.801 176.600 -0.009 0.000 1.048 281 K CA 0.930 57.215 56.287 -0.004 0.000 0.932 281 K CB -0.894 31.591 32.500 -0.024 0.000 0.715 281 K HN 0.470 nan 8.250 nan 0.000 0.437 282 A N 1.166 123.985 122.820 -0.002 0.000 2.024 282 A HA -0.218 4.096 4.320 -0.010 0.000 0.220 282 A C 2.221 179.870 177.584 0.110 0.000 1.164 282 A CA 1.978 54.006 52.037 -0.016 0.000 0.643 282 A CB -0.585 18.437 19.000 0.036 0.000 0.806 282 A HN 0.415 nan 8.150 nan 0.000 0.451 283 R N -0.542 120.060 120.500 0.169 0.000 2.082 283 R HA -0.152 4.182 4.340 -0.010 0.000 0.228 283 R C 2.092 178.502 176.300 0.183 0.000 1.140 283 R CA 1.505 57.747 56.100 0.236 0.000 0.920 283 R CB -0.398 29.985 30.300 0.139 0.000 0.828 283 R HN 0.484 nan 8.270 nan 0.000 0.430 284 E N 0.694 120.949 120.200 0.091 0.000 2.149 284 E HA -0.294 4.050 4.350 -0.010 0.000 0.215 284 E C 2.059 178.686 176.600 0.045 0.000 1.055 284 E CA 2.014 58.448 56.400 0.056 0.000 0.870 284 E CB -0.418 29.293 29.700 0.018 0.000 0.764 284 E HN 0.391 nan 8.360 nan 0.000 0.463 285 L N -1.043 120.170 121.223 -0.016 0.000 1.970 285 L HA -0.222 4.112 4.340 -0.010 0.000 0.212 285 L C 2.571 179.423 176.870 -0.030 0.000 1.071 285 L CA 1.828 56.609 54.840 -0.098 0.000 0.751 285 L CB -0.688 41.223 42.059 -0.247 0.000 0.889 285 L HN 0.290 nan 8.230 nan 0.000 0.432 286 W N 0.254 121.562 121.300 0.013 0.000 2.308 286 W HA -0.287 4.362 4.660 -0.018 0.000 0.301 286 W C 2.812 179.350 176.519 0.031 0.000 1.220 286 W CA 1.096 58.461 57.345 0.034 0.000 1.240 286 W CB -0.315 29.172 29.460 0.044 0.000 1.142 286 W HN 0.261 nan 8.180 nan 0.000 0.521 287 Q N -0.178 119.776 119.800 0.257 0.000 2.124 287 Q HA -0.240 4.093 4.340 -0.010 0.000 0.202 287 Q C 2.130 178.200 176.000 0.117 0.000 0.977 287 Q CA 1.429 57.327 55.803 0.157 0.000 0.850 287 Q CB -0.551 28.251 28.738 0.107 0.000 0.901 287 Q HN 0.531 nan 8.270 nan 0.000 0.429 288 Q N 0.221 120.073 119.800 0.087 0.000 2.083 288 Q HA -0.123 4.210 4.340 -0.010 0.000 0.198 288 Q C 2.108 178.144 176.000 0.061 0.000 0.969 288 Q CA 0.869 56.702 55.803 0.051 0.000 0.838 288 Q CB -0.047 28.699 28.738 0.013 0.000 0.900 288 Q HN 0.262 nan 8.270 nan 0.000 0.436 289 L N 0.832 122.103 121.223 0.080 0.000 2.017 289 L HA -0.179 4.155 4.340 -0.010 0.000 0.208 289 L C 2.477 179.426 176.870 0.131 0.000 1.073 289 L CA 1.821 56.719 54.840 0.096 0.000 0.745 289 L CB -1.091 41.051 42.059 0.139 0.000 0.894 289 L HN 0.145 nan 8.230 nan 0.000 0.432 290 A N -0.206 122.717 122.820 0.173 0.000 1.903 290 A HA -0.277 4.036 4.320 -0.010 0.000 0.219 290 A C 2.531 180.178 177.584 0.105 0.000 1.191 290 A CA 2.420 54.547 52.037 0.150 0.000 0.638 290 A CB -1.122 17.963 19.000 0.141 0.000 0.823 290 A HN 0.418 nan 8.150 nan 0.000 0.451 291 A N -0.392 122.480 122.820 0.085 0.000 1.877 291 A HA 0.156 4.470 4.320 -0.010 0.000 0.216 291 A C 2.572 180.190 177.584 0.057 0.000 1.186 291 A CA 2.351 54.425 52.037 0.062 0.000 0.620 291 A CB -1.214 17.815 19.000 0.049 0.000 0.822 291 A HN 1.216 nan 8.150 nan 0.000 0.443 292 A N -0.535 122.317 122.820 0.054 0.000 1.892 292 A HA -0.161 4.153 4.320 -0.010 0.000 0.218 292 A C 1.589 179.204 177.584 0.051 0.000 1.188 292 A CA 1.755 53.817 52.037 0.042 0.000 0.631 292 A CB -0.338 18.681 19.000 0.031 0.000 0.822 292 A HN 0.432 nan 8.150 nan 0.000 0.447 293 E N -0.385 119.859 120.200 0.073 0.000 2.423 293 E HA 0.390 4.734 4.350 -0.010 0.000 0.198 293 E C 1.438 178.117 176.600 0.132 0.000 1.038 293 E CA 0.487 56.942 56.400 0.092 0.000 1.011 293 E CB -0.143 29.610 29.700 0.088 0.000 1.118 293 E HN 0.550 nan 8.360 nan 0.000 0.451 294 A N 1.269 124.148 122.820 0.099 0.000 2.084 294 A HA -0.222 4.092 4.320 -0.010 0.000 0.221 294 A C 2.317 179.954 177.584 0.090 0.000 1.161 294 A CA 2.025 54.114 52.037 0.088 0.000 0.653 294 A CB -0.354 18.682 19.000 0.061 0.000 0.802 294 A HN 0.323 nan 8.150 nan 0.000 0.457 295 S N -1.582 114.179 115.700 0.101 0.000 2.496 295 S HA 0.089 4.552 4.470 -0.010 0.000 0.224 295 S C 0.515 175.198 174.600 0.138 0.000 0.996 295 S CA -0.160 58.095 58.200 0.093 0.000 0.927 295 S CB -0.511 62.737 63.200 0.080 0.000 0.774 295 S HN 0.428 nan 8.310 nan 0.000 0.524 296 F N 4.066 124.019 119.950 0.005 0.000 2.571 296 F HA 0.336 4.856 4.527 -0.012 0.000 0.384 296 F C -0.007 175.783 175.800 -0.017 0.000 1.058 296 F CA -1.279 56.719 58.000 -0.004 0.000 1.200 296 F CB 0.263 39.265 39.000 0.003 0.000 1.077 296 F HN 0.011 nan 8.300 nan 0.000 0.558 297 D N 9.059 129.195 120.400 -0.440 0.000 2.467 297 D HA 0.265 4.899 4.640 -0.010 0.000 0.220 297 D C -1.776 173.993 176.300 -0.886 0.000 1.103 297 D CA -2.204 51.475 54.000 -0.535 0.000 0.886 297 D CB 1.208 41.865 40.800 -0.238 0.000 1.025 297 D HN 0.346 nan 8.370 nan 0.000 0.514 298 P HA 0.024 nan 4.420 nan 0.000 0.242 298 P C 0.032 177.023 177.300 -0.515 0.000 1.197 298 P CA 0.200 62.799 63.100 -0.836 0.000 0.765 298 P CB 0.419 31.757 31.700 -0.603 0.000 0.936 299 R N -0.373 119.837 120.500 -0.483 0.000 2.718 299 R HA 0.199 4.533 4.340 -0.010 0.000 0.307 299 R C 1.114 177.222 176.300 -0.321 0.000 1.244 299 R CA -0.317 55.460 56.100 -0.539 0.000 1.348 299 R CB 0.458 30.330 30.300 -0.714 0.000 1.304 299 R HN -0.207 nan 8.270 nan 0.000 0.663 300 K N 0.848 121.109 120.400 -0.231 0.000 2.211 300 K HA -0.087 4.227 4.320 -0.010 0.000 0.203 300 K C 1.759 178.327 176.600 -0.054 0.000 1.050 300 K CA 2.075 58.296 56.287 -0.111 0.000 0.945 300 K CB 0.019 32.471 32.500 -0.079 0.000 0.732 300 K HN 0.320 nan 8.250 nan 0.000 0.451 301 T N -1.767 112.733 114.554 -0.089 0.000 2.720 301 T HA -0.141 4.203 4.350 -0.010 0.000 0.268 301 T C 0.910 175.723 174.700 0.187 0.000 1.037 301 T CA 0.763 62.873 62.100 0.016 0.000 1.144 301 T CB -0.411 68.451 68.868 -0.009 0.000 0.864 301 T HN 0.057 nan 8.240 nan 0.000 0.444 302 W N 0.000 121.282 121.300 -0.029 0.000 2.388 302 W HA 0.000 4.654 4.660 -0.011 0.000 0.303 302 W CA 0.000 57.329 57.345 -0.026 0.000 1.226 302 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535