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 1dwo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAHFVLIH TICHGAWIWH KLKPALERAG HKVTALDMAA SGIDPRQIEQ DATA SEQUENCE INSFDEYSEP LLTFLEKLPQ GEKVIIVGES CAGLNIAIAA DRYVDKIAAG DATA SEQUENCE VFHNSLLPDT VHSPSYTVEK LLESFPDWRD TEYFTFTNIT GETITTMKLG DATA SEQUENCE FVLLRENLFT KCTDGEYELA KMVMRKGSLF QNVLAQRPKF TEKGYGSIKK DATA SEQUENCE VYIWTDQDKI FLPDFQRWQI ANYKPDKVYQ VQGGDHKLQL TKTEEVAHIL DATA SEQUENCE QEVADAYA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 2.344 122.305 119.914 0.078 0.000 2.513 2 V HA 0.842 4.962 4.120 -0.000 0.000 0.299 2 V C 0.100 176.289 176.094 0.157 0.000 1.035 2 V CA -0.628 61.720 62.300 0.080 0.000 0.889 2 V CB 2.146 34.009 31.823 0.066 0.000 0.988 2 V HN 0.889 nan 8.190 nan 0.000 0.440 3 T N 1.876 116.498 114.554 0.113 0.000 2.907 3 T HA 0.886 5.236 4.350 -0.000 0.000 0.284 3 T C -0.222 174.615 174.700 0.227 0.000 1.004 3 T CA -0.325 61.894 62.100 0.199 0.000 1.063 3 T CB 1.919 70.799 68.868 0.021 0.000 0.992 3 T HN 1.088 nan 8.240 nan 0.000 0.483 4 A N 1.141 124.143 122.820 0.303 0.000 2.530 4 A HA 0.661 4.981 4.320 -0.000 0.000 0.288 4 A C -1.142 176.336 177.584 -0.177 0.000 1.172 4 A CA -1.018 50.923 52.037 -0.160 0.000 0.733 4 A CB 1.097 19.730 19.000 -0.612 0.000 1.320 4 A HN 1.100 nan 8.150 nan 0.000 0.419 5 H N 0.167 119.027 119.070 -0.350 0.000 2.541 5 H HA 0.603 5.159 4.556 -0.000 0.000 0.316 5 H C -1.627 173.473 175.328 -0.379 0.000 1.043 5 H CA -0.554 55.367 56.048 -0.212 0.000 1.232 5 H CB 0.402 30.118 29.762 -0.077 0.000 1.406 5 H HN 0.431 nan 8.280 nan 0.000 0.469 6 F N 4.252 124.273 119.950 0.118 0.000 2.421 6 F HA 0.306 4.833 4.527 -0.000 0.000 0.337 6 F C -0.255 175.436 175.800 -0.182 0.000 1.105 6 F CA -0.826 57.104 58.000 -0.116 0.000 1.049 6 F CB 1.640 40.517 39.000 -0.206 0.000 1.139 6 F HN 0.222 nan 8.300 nan 0.000 0.479 7 V N 5.219 125.045 119.914 -0.147 0.000 2.357 7 V HA 0.354 4.474 4.120 -0.000 0.000 0.284 7 V C -0.237 175.632 176.094 -0.375 0.000 1.018 7 V CA -0.727 61.385 62.300 -0.314 0.000 0.841 7 V CB 1.363 32.968 31.823 -0.363 0.000 0.991 7 V HN 0.526 nan 8.190 nan 0.000 0.437 8 L N 6.043 126.946 121.223 -0.534 0.000 2.282 8 L HA 0.591 4.930 4.340 -0.000 0.000 0.288 8 L C -0.720 175.837 176.870 -0.522 0.000 1.033 8 L CA -0.506 53.764 54.840 -0.950 0.000 0.807 8 L CB 1.454 42.471 42.059 -1.737 0.000 1.209 8 L HN 0.389 nan 8.230 nan 0.000 0.423 9 I N 3.436 123.891 120.570 -0.193 0.000 2.411 9 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 9 I C 0.470 176.784 176.117 0.328 0.000 1.012 9 I CA -0.556 60.780 61.300 0.060 0.000 1.119 9 I CB 0.897 38.846 38.000 -0.085 0.000 1.261 9 I HN 0.660 nan 8.210 nan 0.000 0.448 10 H N 3.419 122.720 119.070 0.385 0.000 2.801 10 H HA 0.166 4.722 4.556 -0.000 0.000 0.377 10 H C -0.413 174.941 175.328 0.043 0.000 1.304 10 H CA -0.049 56.011 56.048 0.021 0.000 1.451 10 H CB 0.760 30.445 29.762 -0.128 0.000 1.474 10 H HN 0.486 nan 8.280 nan 0.000 0.620 11 T N 0.112 114.664 114.554 -0.003 0.000 2.897 11 T HA 0.415 4.765 4.350 -0.000 0.000 0.278 11 T C 0.840 175.780 174.700 0.400 0.000 0.981 11 T CA -0.541 61.627 62.100 0.114 0.000 0.973 11 T CB 0.155 69.006 68.868 -0.029 0.000 1.092 11 T HN 0.588 nan 8.240 nan 0.000 0.543 12 I N 0.396 121.215 120.570 0.414 0.000 2.932 12 I HA 0.163 4.333 4.170 -0.000 0.000 0.295 12 I C 1.155 177.579 176.117 0.511 0.000 1.227 12 I CA -0.563 60.977 61.300 0.400 0.000 1.429 12 I CB -0.531 37.586 38.000 0.196 0.000 1.339 12 I HN 0.904 nan 8.210 nan 0.000 0.589 13 C N 0.816 120.377 119.300 0.434 0.000 5.812 13 C HA -0.228 4.232 4.460 -0.000 0.000 0.308 13 C C 1.116 176.327 174.990 0.369 0.000 2.271 13 C CA 1.425 60.664 59.018 0.370 0.000 2.025 13 C CB -3.343 24.607 27.740 0.351 0.000 3.036 13 C HN 1.016 nan 8.230 nan 0.000 0.372 14 H N 0.235 119.488 119.070 0.306 0.000 2.816 14 H HA 0.663 5.219 4.556 -0.000 0.000 0.250 14 H C 0.823 175.994 175.328 -0.261 0.000 1.562 14 H CA 1.083 57.218 56.048 0.145 0.000 1.630 14 H CB 0.023 29.706 29.762 -0.131 0.000 1.618 14 H HN 0.713 nan 8.280 nan 0.000 0.912 15 G N -2.303 106.028 108.800 -0.782 0.000 2.550 15 G HA2 0.444 4.403 3.960 -0.000 0.000 0.293 15 G HA3 0.444 4.403 3.960 -0.000 0.000 0.293 15 G C 0.257 174.687 174.900 -0.784 0.000 1.402 15 G CA -0.203 44.347 45.100 -0.916 0.000 0.784 15 G HN 0.646 nan 8.290 nan 0.000 0.482 16 A N 0.022 122.715 122.820 -0.212 0.000 1.997 16 A HA -0.085 4.235 4.320 -0.000 0.000 0.221 16 A C 2.047 179.674 177.584 0.072 0.000 1.172 16 A CA 2.429 54.524 52.037 0.098 0.000 0.645 16 A CB -1.177 17.914 19.000 0.152 0.000 0.813 16 A HN 1.311 nan 8.150 nan 0.000 0.454 17 W N 0.691 122.034 121.300 0.071 0.000 2.321 17 W HA -0.232 4.428 4.660 -0.000 0.000 0.285 17 W C 1.134 177.732 176.519 0.132 0.000 1.213 17 W CA 1.366 58.754 57.345 0.070 0.000 1.205 17 W CB -1.169 28.275 29.460 -0.027 0.000 1.134 17 W HN 0.404 nan 8.180 nan 0.000 0.549 18 I N -1.755 118.443 120.570 -0.619 0.000 2.830 18 I HA -0.064 4.106 4.170 -0.000 0.000 0.263 18 I C 1.454 177.357 176.117 -0.356 0.000 1.230 18 I CA 0.786 61.766 61.300 -0.534 0.000 1.480 18 I CB -1.268 36.170 38.000 -0.937 0.000 1.095 18 I HN -0.125 nan 8.210 nan 0.000 0.455 19 W N 1.905 123.164 121.300 -0.069 0.000 3.388 19 W HA 0.157 4.817 4.660 -0.000 0.000 0.324 19 W C 2.218 178.731 176.519 -0.010 0.000 1.250 19 W CA -0.277 57.017 57.345 -0.086 0.000 1.809 19 W CB -0.538 28.853 29.460 -0.115 0.000 1.083 19 W HN 0.284 nan 8.180 nan 0.000 0.685 20 H N -0.289 118.890 119.070 0.181 0.000 2.518 20 H HA 0.033 4.589 4.556 -0.000 0.000 0.289 20 H C 1.298 176.696 175.328 0.117 0.000 1.051 20 H CA 0.957 57.097 56.048 0.153 0.000 1.280 20 H CB 0.073 29.929 29.762 0.158 0.000 1.380 20 H HN 0.165 nan 8.280 nan 0.000 0.566 21 K N 0.078 120.272 120.400 -0.343 0.000 2.214 21 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 21 K C 2.264 178.822 176.600 -0.069 0.000 1.049 21 K CA 0.174 56.315 56.287 -0.244 0.000 0.978 21 K CB -0.088 32.240 32.500 -0.287 0.000 0.842 21 K HN 0.172 nan 8.250 nan 0.000 0.474 22 L N 2.593 123.811 121.223 -0.009 0.000 2.056 22 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 22 L C 2.418 179.284 176.870 -0.007 0.000 1.078 22 L CA 1.827 56.678 54.840 0.020 0.000 0.749 22 L CB -0.423 41.709 42.059 0.120 0.000 0.901 22 L HN 0.046 nan 8.230 nan 0.000 0.433 23 K N -0.124 120.293 120.400 0.029 0.000 2.032 23 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 23 K C -0.603 176.007 176.600 0.016 0.000 1.048 23 K CA 1.911 58.201 56.287 0.005 0.000 0.927 23 K CB -1.092 31.434 32.500 0.044 0.000 0.712 23 K HN 0.318 nan 8.250 nan 0.000 0.441 24 P HA -0.175 nan 4.420 nan 0.000 0.216 24 P C 1.116 178.424 177.300 0.014 0.000 1.153 24 P CA 1.933 65.047 63.100 0.024 0.000 0.848 24 P CB -0.085 31.632 31.700 0.029 0.000 0.787 25 A N 0.596 123.417 122.820 0.002 0.000 1.873 25 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 25 A C 2.493 180.085 177.584 0.014 0.000 1.193 25 A CA 1.895 53.931 52.037 -0.001 0.000 0.629 25 A CB -1.709 17.282 19.000 -0.016 0.000 0.826 25 A HN 0.143 nan 8.150 nan 0.000 0.447 26 L N -1.093 120.133 121.223 0.006 0.000 2.093 26 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 26 L C 2.528 179.477 176.870 0.132 0.000 1.085 26 L CA 1.461 56.345 54.840 0.072 0.000 0.755 26 L CB -0.521 41.505 42.059 -0.056 0.000 0.904 26 L HN 0.476 nan 8.230 nan 0.000 0.435 27 E N -0.106 120.137 120.200 0.072 0.000 2.208 27 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 27 E C 2.159 178.772 176.600 0.021 0.000 0.988 27 E CA 0.457 56.892 56.400 0.058 0.000 0.828 27 E CB 0.068 29.792 29.700 0.039 0.000 0.763 27 E HN 0.390 nan 8.360 nan 0.000 0.478 28 R N 0.211 120.720 120.500 0.015 0.000 2.285 28 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 28 R C 1.580 177.864 176.300 -0.026 0.000 1.068 28 R CA 0.782 56.879 56.100 -0.003 0.000 1.004 28 R CB 0.084 30.384 30.300 0.001 0.000 0.873 28 R HN 0.009 nan 8.270 nan 0.000 0.467 29 A N 0.047 122.842 122.820 -0.042 0.000 2.379 29 A HA 0.310 4.630 4.320 -0.000 0.000 0.236 29 A C 1.208 178.624 177.584 -0.280 0.000 1.272 29 A CA 0.449 52.407 52.037 -0.131 0.000 0.886 29 A CB 0.112 19.061 19.000 -0.084 0.000 0.962 29 A HN 0.363 nan 8.150 nan 0.000 0.504 30 G N -0.581 108.121 108.800 -0.164 0.000 2.148 30 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.254 30 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.254 30 G C 0.091 174.920 174.900 -0.118 0.000 0.981 30 G CA 0.325 45.343 45.100 -0.136 0.000 0.670 30 G HN 0.661 nan 8.290 nan 0.000 0.528 31 H N 0.044 119.163 119.070 0.081 0.000 2.551 31 H HA 0.445 5.001 4.556 -0.000 0.000 0.358 31 H C 0.603 175.976 175.328 0.076 0.000 1.151 31 H CA 0.166 56.291 56.048 0.128 0.000 1.374 31 H CB 1.249 31.206 29.762 0.326 0.000 1.473 31 H HN 0.362 nan 8.280 nan 0.000 0.574 32 K N 1.419 121.914 120.400 0.158 0.000 2.172 32 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 32 K C -1.207 175.454 176.600 0.102 0.000 1.013 32 K CA -0.527 55.753 56.287 -0.012 0.000 0.913 32 K CB 0.698 33.023 32.500 -0.291 0.000 1.055 32 K HN 0.233 nan 8.250 nan 0.000 0.461 33 V N 2.903 122.861 119.914 0.073 0.000 2.588 33 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 33 V C -0.713 175.419 176.094 0.063 0.000 1.042 33 V CA -0.822 61.550 62.300 0.120 0.000 0.877 33 V CB 2.074 33.931 31.823 0.055 0.000 0.996 33 V HN 0.875 nan 8.190 nan 0.000 0.425 34 T N 3.706 118.288 114.554 0.046 0.000 2.824 34 T HA 0.739 5.089 4.350 -0.000 0.000 0.282 34 T C -0.267 174.306 174.700 -0.212 0.000 0.993 34 T CA -0.335 61.710 62.100 -0.091 0.000 0.967 34 T CB 1.605 70.328 68.868 -0.242 0.000 0.960 34 T HN 0.951 nan 8.240 nan 0.000 0.441 35 A N 4.186 126.914 122.820 -0.154 0.000 2.311 35 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 35 A C -0.678 176.871 177.584 -0.058 0.000 1.189 35 A CA -0.630 51.331 52.037 -0.125 0.000 0.791 35 A CB 0.392 19.395 19.000 0.005 0.000 1.172 35 A HN 0.807 nan 8.150 nan 0.000 0.481 36 L N 1.747 122.931 121.223 -0.065 0.000 2.331 36 L HA 0.462 4.802 4.340 -0.000 0.000 0.275 36 L C -0.606 176.343 176.870 0.131 0.000 1.022 36 L CA -1.018 53.808 54.840 -0.025 0.000 0.812 36 L CB 1.639 43.622 42.059 -0.127 0.000 1.257 36 L HN 0.535 nan 8.230 nan 0.000 0.435 37 D N 2.242 122.710 120.400 0.113 0.000 2.225 37 D HA 0.363 5.003 4.640 -0.000 0.000 0.248 37 D C 0.089 176.495 176.300 0.177 0.000 1.096 37 D CA -0.297 53.808 54.000 0.175 0.000 0.863 37 D CB 1.534 42.388 40.800 0.091 0.000 1.156 37 D HN 0.181 nan 8.370 nan 0.000 0.450 38 M N 0.781 120.581 119.600 0.333 0.000 2.114 38 M HA 0.349 4.829 4.480 -0.000 0.000 0.280 38 M C 0.576 176.866 176.300 -0.016 0.000 1.209 38 M CA -0.827 54.407 55.300 -0.110 0.000 1.044 38 M CB 0.018 32.190 32.600 -0.715 0.000 1.404 38 M HN 0.344 nan 8.290 nan 0.000 0.499 39 A N 0.765 123.529 122.820 -0.095 0.000 2.531 39 A HA 0.405 4.725 4.320 -0.000 0.000 0.236 39 A C 1.006 178.728 177.584 0.230 0.000 1.062 39 A CA 0.520 52.610 52.037 0.088 0.000 0.760 39 A CB -0.653 18.414 19.000 0.112 0.000 0.995 39 A HN 1.545 nan 8.150 nan 0.000 0.501 40 A N 1.790 124.715 122.820 0.175 0.000 2.798 40 A HA -0.081 4.239 4.320 -0.000 0.000 0.282 40 A C 0.666 178.375 177.584 0.209 0.000 1.464 40 A CA 1.352 53.492 52.037 0.172 0.000 0.844 40 A CB -2.317 16.794 19.000 0.186 0.000 1.006 40 A HN 1.649 nan 8.150 nan 0.000 0.577 41 S N -1.954 113.875 115.700 0.216 0.000 2.599 41 S HA 0.800 5.270 4.470 -0.000 0.000 0.294 41 S C 1.194 175.857 174.600 0.105 0.000 1.094 41 S CA 0.174 58.500 58.200 0.209 0.000 0.931 41 S CB 1.727 65.153 63.200 0.377 0.000 1.093 41 S HN 2.321 nan 8.310 nan 0.000 0.488 42 G N 1.999 110.864 108.800 0.109 0.000 2.660 42 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.321 42 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.321 42 G C 0.547 175.511 174.900 0.106 0.000 1.246 42 G CA 0.828 46.032 45.100 0.173 0.000 1.000 42 G HN 1.338 nan 8.290 nan 0.000 0.550 43 I N -0.466 120.156 120.570 0.086 0.000 3.884 43 I HA 0.472 4.642 4.170 -0.000 0.000 0.330 43 I C 0.376 176.522 176.117 0.049 0.000 1.451 43 I CA 0.217 61.548 61.300 0.052 0.000 1.165 43 I CB 0.021 38.044 38.000 0.038 0.000 1.097 43 I HN 0.328 nan 8.210 nan 0.000 0.404 44 D N 3.441 123.878 120.400 0.062 0.000 2.455 44 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 44 D C -0.985 175.344 176.300 0.047 0.000 1.138 44 D CA -1.190 52.845 54.000 0.058 0.000 0.877 44 D CB 1.092 41.938 40.800 0.076 0.000 1.187 44 D HN 0.122 nan 8.370 nan 0.000 0.451 45 P HA -0.047 nan 4.420 nan 0.000 0.233 45 P C -0.072 177.241 177.300 0.022 0.000 1.167 45 P CA 0.469 63.584 63.100 0.024 0.000 0.770 45 P CB 0.386 32.098 31.700 0.019 0.000 0.837 46 R N 0.153 120.673 120.500 0.034 0.000 2.615 46 R HA 0.266 4.606 4.340 -0.000 0.000 0.270 46 R C 0.691 177.006 176.300 0.026 0.000 1.081 46 R CA -0.332 55.786 56.100 0.030 0.000 1.154 46 R CB 0.342 30.670 30.300 0.047 0.000 1.063 46 R HN 0.081 nan 8.270 nan 0.000 0.519 47 Q N 1.180 120.977 119.800 -0.004 0.000 2.215 47 Q HA 0.115 4.455 4.340 -0.000 0.000 0.256 47 Q C 0.888 176.866 176.000 -0.037 0.000 0.972 47 Q CA -0.459 55.326 55.803 -0.029 0.000 0.889 47 Q CB 1.517 30.210 28.738 -0.074 0.000 1.281 47 Q HN 0.501 nan 8.270 nan 0.000 0.456 48 I N 1.562 122.111 120.570 -0.036 0.000 2.423 48 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 48 I C 1.108 177.086 176.117 -0.232 0.000 1.151 48 I CA 1.546 62.846 61.300 0.001 0.000 1.421 48 I CB 0.147 38.181 38.000 0.057 0.000 1.079 48 I HN 0.598 nan 8.210 nan 0.000 0.431 49 E N 0.126 120.006 120.200 -0.533 0.000 2.418 49 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 49 E C 1.669 177.879 176.600 -0.649 0.000 1.026 49 E CA 0.770 56.432 56.400 -1.230 0.000 0.862 49 E CB -0.258 28.918 29.700 -0.874 0.000 0.799 49 E HN 0.743 nan 8.360 nan 0.000 0.518 50 Q N -0.008 119.650 119.800 -0.236 0.000 2.280 50 Q HA 0.120 4.460 4.340 -0.000 0.000 0.201 50 Q C -0.003 176.033 176.000 0.060 0.000 0.890 50 Q CA -0.025 55.739 55.803 -0.065 0.000 0.947 50 Q CB 0.466 29.183 28.738 -0.034 0.000 1.081 50 Q HN 0.087 nan 8.270 nan 0.000 0.502 51 I N 1.999 122.660 120.570 0.152 0.000 2.392 51 I HA 0.181 4.351 4.170 -0.000 0.000 0.295 51 I C 0.031 176.385 176.117 0.395 0.000 0.985 51 I CA -0.743 60.708 61.300 0.252 0.000 1.221 51 I CB 1.365 39.574 38.000 0.348 0.000 1.366 51 I HN 0.180 nan 8.210 nan 0.000 0.467 52 N N 2.494 121.294 118.700 0.167 0.000 2.184 52 N HA 0.080 4.820 4.740 -0.000 0.000 0.206 52 N C -0.302 175.190 175.510 -0.031 0.000 1.151 52 N CA -0.144 53.038 53.050 0.221 0.000 0.878 52 N CB 0.642 39.228 38.487 0.165 0.000 1.014 52 N HN 0.727 nan 8.380 nan 0.000 0.512 53 S N -1.966 113.381 115.700 -0.588 0.000 2.615 53 S HA 0.262 4.732 4.470 -0.000 0.000 0.268 53 S C -0.181 173.794 174.600 -1.042 0.000 1.146 53 S CA -0.829 56.941 58.200 -0.716 0.000 0.818 53 S CB 0.223 63.322 63.200 -0.168 0.000 1.111 53 S HN -0.057 nan 8.310 nan 0.000 0.465 54 F N 1.414 120.988 119.950 -0.627 0.000 2.269 54 F HA 0.035 4.562 4.527 -0.000 0.000 0.301 54 F C 1.615 177.439 175.800 0.040 0.000 1.082 54 F CA 1.798 59.724 58.000 -0.124 0.000 1.360 54 F CB -0.290 38.805 39.000 0.159 0.000 1.041 54 F HN 0.736 nan 8.300 nan 0.000 0.512 55 D N -0.368 120.133 120.400 0.169 0.000 2.117 55 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 55 D C 2.084 178.424 176.300 0.067 0.000 0.982 55 D CA 1.320 55.408 54.000 0.148 0.000 0.828 55 D CB -0.149 40.716 40.800 0.109 0.000 0.967 55 D HN 0.339 nan 8.370 nan 0.000 0.464 56 E N -0.562 119.631 120.200 -0.012 0.000 2.106 56 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 56 E C 1.712 178.317 176.600 0.008 0.000 0.984 56 E CA 0.508 56.903 56.400 -0.010 0.000 0.806 56 E CB -0.155 29.525 29.700 -0.033 0.000 0.750 56 E HN 0.382 nan 8.360 nan 0.000 0.458 57 Y N 1.603 121.792 120.300 -0.185 0.000 2.207 57 Y HA -0.208 4.342 4.550 -0.000 0.000 0.287 57 Y C 2.028 177.885 175.900 -0.073 0.000 1.156 57 Y CA 1.496 59.504 58.100 -0.153 0.000 1.182 57 Y CB -0.128 38.121 38.460 -0.352 0.000 0.979 57 Y HN -0.130 nan 8.280 nan 0.000 0.521 58 S N 0.711 116.321 115.700 -0.151 0.000 2.603 58 S HA -0.122 4.347 4.470 -0.000 0.000 0.229 58 S C 1.785 176.342 174.600 -0.072 0.000 0.972 58 S CA 0.628 58.748 58.200 -0.133 0.000 0.935 58 S CB -0.331 62.913 63.200 0.072 0.000 0.769 58 S HN 0.551 nan 8.310 nan 0.000 0.536 59 E N 2.379 122.552 120.200 -0.045 0.000 2.086 59 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 59 E C -1.118 175.487 176.600 0.008 0.000 1.012 59 E CA 1.745 58.149 56.400 0.007 0.000 0.812 59 E CB -1.171 28.538 29.700 0.016 0.000 0.743 59 E HN 0.337 nan 8.360 nan 0.000 0.453 60 P HA -0.140 nan 4.420 nan 0.000 0.216 60 P C 1.714 179.029 177.300 0.025 0.000 1.150 60 P CA 1.008 64.110 63.100 0.003 0.000 0.837 60 P CB -0.200 31.489 31.700 -0.019 0.000 0.786 61 L N -0.941 120.274 121.223 -0.013 0.000 2.027 61 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 61 L C 2.098 179.007 176.870 0.064 0.000 1.074 61 L CA 1.783 56.629 54.840 0.011 0.000 0.745 61 L CB -1.361 40.679 42.059 -0.031 0.000 0.898 61 L HN -0.129 nan 8.230 nan 0.000 0.433 62 L N -1.259 120.010 121.223 0.076 0.000 2.093 62 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 62 L C 2.292 179.185 176.870 0.038 0.000 1.085 62 L CA 1.476 56.395 54.840 0.131 0.000 0.755 62 L CB -1.167 41.029 42.059 0.227 0.000 0.904 62 L HN 0.259 nan 8.230 nan 0.000 0.435 63 T N -0.094 114.493 114.554 0.055 0.000 2.777 63 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 63 T C 1.621 176.310 174.700 -0.018 0.000 1.040 63 T CA 1.250 63.369 62.100 0.031 0.000 1.141 63 T CB -0.358 68.542 68.868 0.053 0.000 0.868 63 T HN 0.204 nan 8.240 nan 0.000 0.444 64 F N 1.904 121.788 119.950 -0.109 0.000 2.065 64 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 64 F C 1.934 177.602 175.800 -0.219 0.000 1.112 64 F CA 1.350 59.273 58.000 -0.129 0.000 1.212 64 F CB -0.550 38.380 39.000 -0.118 0.000 0.975 64 F HN 0.045 nan 8.300 nan 0.000 0.476 65 L N -0.126 120.894 121.223 -0.338 0.000 2.093 65 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 65 L C 2.412 178.791 176.870 -0.819 0.000 1.085 65 L CA 1.552 55.989 54.840 -0.672 0.000 0.755 65 L CB -0.726 40.816 42.059 -0.861 0.000 0.904 65 L HN 0.176 nan 8.230 nan 0.000 0.435 66 E N 1.062 120.887 120.200 -0.625 0.000 2.118 66 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 66 E C 1.798 178.274 176.600 -0.206 0.000 0.992 66 E CA 1.578 57.825 56.400 -0.255 0.000 0.804 66 E CB 0.052 29.744 29.700 -0.012 0.000 0.741 66 E HN 0.309 nan 8.360 nan 0.000 0.458 67 K N -0.209 120.028 120.400 -0.273 0.000 2.404 67 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 67 K C 0.157 176.572 176.600 -0.308 0.000 1.023 67 K CA -0.294 55.854 56.287 -0.232 0.000 1.094 67 K CB 0.235 32.622 32.500 -0.189 0.000 0.841 67 K HN 0.153 nan 8.250 nan 0.000 0.523 68 L N 3.431 124.389 121.223 -0.443 0.000 2.559 68 L HA 0.040 4.380 4.340 -0.000 0.000 0.274 68 L C -2.191 174.550 176.870 -0.214 0.000 1.205 68 L CA -1.400 53.191 54.840 -0.415 0.000 0.907 68 L CB 0.394 42.199 42.059 -0.423 0.000 1.153 68 L HN -0.119 nan 8.230 nan 0.000 0.490 69 P HA -0.035 nan 4.420 nan 0.000 0.265 69 P C -0.771 176.490 177.300 -0.065 0.000 1.193 69 P CA -0.105 62.945 63.100 -0.083 0.000 0.765 69 P CB 0.384 32.050 31.700 -0.057 0.000 0.823 70 Q N 2.479 122.251 119.800 -0.046 0.000 2.368 70 Q HA 0.031 4.371 4.340 -0.000 0.000 0.331 70 Q C 1.181 177.168 176.000 -0.022 0.000 1.086 70 Q CA 1.432 57.218 55.803 -0.028 0.000 1.031 70 Q CB -0.660 28.067 28.738 -0.018 0.000 1.125 70 Q HN 0.830 nan 8.270 nan 0.000 0.389 71 G N 2.864 111.654 108.800 -0.017 0.000 2.184 71 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 71 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 71 G C -0.287 174.604 174.900 -0.015 0.000 0.975 71 G CA 0.394 45.487 45.100 -0.012 0.000 0.642 71 G HN 0.667 nan 8.290 nan 0.000 0.536 72 E N 0.522 120.707 120.200 -0.026 0.000 2.301 72 E HA 0.535 4.885 4.350 -0.000 0.000 0.275 72 E C 0.076 176.654 176.600 -0.038 0.000 1.030 72 E CA -0.162 56.225 56.400 -0.022 0.000 0.852 72 E CB 0.879 30.568 29.700 -0.018 0.000 1.060 72 E HN 0.319 nan 8.360 nan 0.000 0.401 73 K N 1.195 121.575 120.400 -0.034 0.000 2.318 73 K HA 0.499 4.819 4.320 -0.000 0.000 0.249 73 K C -0.751 175.796 176.600 -0.088 0.000 0.942 73 K CA -0.793 55.462 56.287 -0.053 0.000 0.808 73 K CB 2.055 34.533 32.500 -0.036 0.000 1.189 73 K HN 0.310 nan 8.250 nan 0.000 0.428 74 V N -0.983 118.856 119.914 -0.125 0.000 3.074 74 V HA 0.628 4.747 4.120 -0.000 0.000 0.314 74 V C -0.477 175.505 176.094 -0.188 0.000 1.117 74 V CA -1.106 61.072 62.300 -0.202 0.000 1.014 74 V CB 1.608 33.276 31.823 -0.257 0.000 1.057 74 V HN 0.637 nan 8.190 nan 0.000 0.438 75 I N 2.575 122.992 120.570 -0.254 0.000 2.339 75 I HA 0.474 4.644 4.170 -0.000 0.000 0.290 75 I C -0.555 175.495 176.117 -0.112 0.000 0.994 75 I CA -0.349 60.850 61.300 -0.168 0.000 1.191 75 I CB 1.540 39.417 38.000 -0.206 0.000 1.343 75 I HN 0.483 nan 8.210 nan 0.000 0.458 76 I N 6.975 127.473 120.570 -0.120 0.000 2.336 76 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 76 I C -0.427 175.569 176.117 -0.202 0.000 0.991 76 I CA -0.726 60.476 61.300 -0.163 0.000 1.227 76 I CB 1.532 39.442 38.000 -0.149 0.000 1.366 76 I HN 0.195 nan 8.210 nan 0.000 0.466 77 V N 5.413 125.175 119.914 -0.253 0.000 2.384 77 V HA 0.647 4.767 4.120 -0.000 0.000 0.287 77 V C 0.466 176.409 176.094 -0.253 0.000 1.020 77 V CA -0.467 61.664 62.300 -0.282 0.000 0.850 77 V CB 1.451 33.043 31.823 -0.387 0.000 0.987 77 V HN 0.902 nan 8.190 nan 0.000 0.436 78 G N 3.703 112.407 108.800 -0.161 0.000 2.530 78 G HA2 0.708 4.668 3.960 -0.000 0.000 0.316 78 G HA3 0.708 4.668 3.960 -0.000 0.000 0.316 78 G C -0.778 174.168 174.900 0.076 0.000 1.298 78 G CA -0.553 44.530 45.100 -0.028 0.000 0.948 78 G HN 0.812 nan 8.290 nan 0.000 0.486 79 E N 1.513 121.772 120.200 0.100 0.000 2.214 79 E HA 0.637 4.987 4.350 -0.000 0.000 0.274 79 E C 0.835 177.380 176.600 -0.092 0.000 0.977 79 E CA -0.056 56.314 56.400 -0.050 0.000 0.827 79 E CB 1.856 31.323 29.700 -0.388 0.000 1.130 79 E HN 0.661 nan 8.360 nan 0.000 0.394 80 S N 1.816 117.387 115.700 -0.215 0.000 4.150 80 S HA -0.382 4.088 4.470 -0.000 0.000 0.541 80 S C 1.213 175.922 174.600 0.182 0.000 1.860 80 S CA 1.519 59.552 58.200 -0.278 0.000 4.226 80 S CB -1.636 61.436 63.200 -0.214 0.000 0.445 80 S HN 0.859 nan 8.310 nan 0.000 0.470 81 C N 2.943 122.440 119.300 0.330 0.000 2.491 81 C HA 0.510 4.970 4.460 -0.000 0.000 0.277 81 C C 2.740 177.963 174.990 0.389 0.000 1.455 81 C CA 0.537 59.816 59.018 0.435 0.000 1.758 81 C CB -1.999 26.054 27.740 0.523 0.000 1.745 81 C HN 0.783 nan 8.230 nan 0.000 0.558 82 A N 0.848 123.838 122.820 0.283 0.000 2.239 82 A HA 0.211 4.531 4.320 -0.000 0.000 0.209 82 A C 2.267 179.968 177.584 0.194 0.000 1.171 82 A CA 1.277 53.461 52.037 0.245 0.000 0.768 82 A CB -0.641 18.428 19.000 0.115 0.000 0.790 82 A HN 0.545 nan 8.150 nan 0.000 0.478 83 G N 0.065 109.021 108.800 0.259 0.000 2.448 83 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 83 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 83 G C 1.410 176.414 174.900 0.173 0.000 1.127 83 G CA 0.961 46.273 45.100 0.354 0.000 0.766 83 G HN 0.477 nan 8.290 nan 0.000 0.552 84 L N 0.475 121.755 121.223 0.095 0.000 2.093 84 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 84 L C 2.682 179.566 176.870 0.023 0.000 1.085 84 L CA 0.752 55.545 54.840 -0.078 0.000 0.755 84 L CB -0.333 41.462 42.059 -0.439 0.000 0.904 84 L HN 0.174 nan 8.230 nan 0.000 0.435 85 N N 0.303 119.138 118.700 0.224 0.000 2.120 85 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 85 N C 1.947 177.478 175.510 0.035 0.000 1.024 85 N CA 1.394 54.564 53.050 0.201 0.000 0.852 85 N CB -0.110 38.476 38.487 0.164 0.000 1.003 85 N HN 0.353 nan 8.380 nan 0.000 0.424 86 I N 1.501 122.056 120.570 -0.024 0.000 2.163 86 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 86 I C 2.475 178.523 176.117 -0.115 0.000 1.085 86 I CA 1.115 62.377 61.300 -0.064 0.000 1.347 86 I CB -0.338 37.583 38.000 -0.132 0.000 1.044 86 I HN 0.071 nan 8.210 nan 0.000 0.408 87 A N 0.882 123.439 122.820 -0.439 0.000 1.902 87 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 87 A C 2.285 179.451 177.584 -0.697 0.000 1.181 87 A CA 1.424 52.782 52.037 -1.132 0.000 0.623 87 A CB -0.781 16.854 19.000 -2.274 0.000 0.818 87 A HN 0.375 nan 8.150 nan 0.000 0.443 88 I N -0.264 120.105 120.570 -0.335 0.000 2.179 88 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 88 I C 2.960 179.125 176.117 0.080 0.000 1.088 88 I CA 1.147 62.482 61.300 0.058 0.000 1.357 88 I CB -0.299 37.819 38.000 0.198 0.000 1.051 88 I HN 0.357 nan 8.210 nan 0.000 0.409 89 A N 0.528 123.394 122.820 0.076 0.000 1.930 89 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 89 A C 2.489 180.182 177.584 0.182 0.000 1.175 89 A CA 1.674 53.812 52.037 0.168 0.000 0.627 89 A CB -0.729 18.347 19.000 0.127 0.000 0.815 89 A HN 0.432 nan 8.150 nan 0.000 0.443 90 A N -0.387 122.504 122.820 0.118 0.000 2.014 90 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 90 A C 1.672 179.336 177.584 0.133 0.000 1.163 90 A CA 1.695 53.823 52.037 0.152 0.000 0.652 90 A CB -0.406 18.740 19.000 0.243 0.000 0.808 90 A HN 0.400 nan 8.150 nan 0.000 0.449 91 D N -0.608 119.861 120.400 0.116 0.000 2.269 91 D HA -0.025 4.614 4.640 -0.000 0.000 0.208 91 D C 2.095 178.398 176.300 0.006 0.000 0.963 91 D CA 0.755 54.818 54.000 0.104 0.000 0.864 91 D CB -0.088 40.810 40.800 0.163 0.000 0.936 91 D HN 0.475 nan 8.370 nan 0.000 0.505 92 R N -1.120 119.340 120.500 -0.066 0.000 2.206 92 R HA 0.096 4.436 4.340 -0.000 0.000 0.198 92 R C 0.452 176.382 176.300 -0.618 0.000 0.986 92 R CA 0.396 56.280 56.100 -0.361 0.000 1.029 92 R CB 0.476 30.477 30.300 -0.498 0.000 0.966 92 R HN 0.215 nan 8.270 nan 0.000 0.487 93 Y N -0.695 119.625 120.300 0.033 0.000 2.685 93 Y HA 0.115 4.665 4.550 -0.000 0.000 0.257 93 Y C 1.118 177.026 175.900 0.014 0.000 1.053 93 Y CA -0.453 57.656 58.100 0.015 0.000 1.106 93 Y CB 0.765 39.227 38.460 0.004 0.000 1.193 93 Y HN -0.215 nan 8.280 nan 0.000 0.602 94 V N 1.369 121.345 119.914 0.105 0.000 2.363 94 V HA -0.380 3.740 4.120 -0.000 0.000 0.254 94 V C 1.924 178.054 176.094 0.061 0.000 1.074 94 V CA 2.988 65.335 62.300 0.078 0.000 1.069 94 V CB -0.097 31.758 31.823 0.052 0.000 0.659 94 V HN 0.684 nan 8.190 nan 0.000 0.455 95 D N -0.567 119.871 120.400 0.064 0.000 2.190 95 D HA -0.277 4.363 4.640 -0.000 0.000 0.200 95 D C 1.742 178.066 176.300 0.041 0.000 0.992 95 D CA 1.651 55.681 54.000 0.049 0.000 0.854 95 D CB -0.371 40.463 40.800 0.056 0.000 0.936 95 D HN 0.516 nan 8.370 nan 0.000 0.462 96 K N -0.137 120.299 120.400 0.060 0.000 2.374 96 K HA 0.250 4.570 4.320 -0.000 0.000 0.196 96 K C 0.560 177.152 176.600 -0.013 0.000 1.023 96 K CA -0.044 56.251 56.287 0.013 0.000 1.103 96 K CB 1.086 33.585 32.500 -0.003 0.000 0.848 96 K HN 0.213 nan 8.250 nan 0.000 0.528 97 I N 1.006 121.579 120.570 0.004 0.000 2.354 97 I HA 0.118 4.288 4.170 -0.000 0.000 0.286 97 I C 0.968 177.062 176.117 -0.038 0.000 1.007 97 I CA -0.366 60.922 61.300 -0.020 0.000 1.167 97 I CB 1.756 39.764 38.000 0.012 0.000 1.320 97 I HN -0.020 nan 8.210 nan 0.000 0.458 98 A N 5.369 128.156 122.820 -0.054 0.000 1.968 98 A HA 0.470 4.790 4.320 -0.000 0.000 0.217 98 A C 1.016 178.546 177.584 -0.090 0.000 1.169 98 A CA 1.313 53.325 52.037 -0.042 0.000 0.638 98 A CB 0.046 19.030 19.000 -0.027 0.000 0.812 98 A HN 0.792 nan 8.150 nan 0.000 0.446 99 A N -2.706 120.056 122.820 -0.097 0.000 2.597 99 A HA 0.565 4.885 4.320 -0.000 0.000 0.292 99 A C -0.144 177.391 177.584 -0.082 0.000 1.057 99 A CA -0.005 51.947 52.037 -0.141 0.000 0.674 99 A CB -0.026 18.882 19.000 -0.153 0.000 1.278 99 A HN 1.172 nan 8.150 nan 0.000 0.416 100 G N -0.144 108.620 108.800 -0.061 0.000 2.343 100 G HA2 0.591 4.551 3.960 -0.000 0.000 0.319 100 G HA3 0.591 4.551 3.960 -0.000 0.000 0.319 100 G C -0.997 173.782 174.900 -0.202 0.000 1.126 100 G CA -0.406 44.592 45.100 -0.169 0.000 0.889 100 G HN 1.105 nan 8.290 nan 0.000 0.457 101 V N 2.364 122.084 119.914 -0.325 0.000 2.448 101 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 101 V C -0.983 174.901 176.094 -0.350 0.000 1.025 101 V CA -0.639 61.571 62.300 -0.150 0.000 0.859 101 V CB 1.269 33.066 31.823 -0.042 0.000 0.988 101 V HN 0.592 nan 8.190 nan 0.000 0.431 102 F N 3.958 123.935 119.950 0.044 0.000 2.402 102 F HA 0.431 4.958 4.527 -0.000 0.000 0.355 102 F C 0.296 176.011 175.800 -0.143 0.000 1.123 102 F CA -0.442 57.543 58.000 -0.025 0.000 1.021 102 F CB 0.973 39.967 39.000 -0.010 0.000 1.160 102 F HN 0.525 nan 8.300 nan 0.000 0.451 103 H N 5.446 124.472 119.070 -0.073 0.000 2.673 103 H HA 0.240 4.796 4.556 -0.000 0.000 0.293 103 H C -0.005 175.194 175.328 -0.215 0.000 1.065 103 H CA -0.531 55.445 56.048 -0.120 0.000 1.236 103 H CB 0.280 30.024 29.762 -0.030 0.000 1.389 103 H HN 0.672 nan 8.280 nan 0.000 0.481 104 N N 2.714 121.245 118.700 -0.283 0.000 2.707 104 N HA -0.230 4.510 4.740 -0.000 0.000 0.253 104 N C -0.660 174.635 175.510 -0.357 0.000 0.998 104 N CA 1.185 54.106 53.050 -0.214 0.000 0.751 104 N CB -0.809 37.526 38.487 -0.252 0.000 0.920 104 N HN 0.569 nan 8.380 nan 0.000 0.539 105 S N -0.525 115.107 115.700 -0.114 0.000 2.607 105 S HA 0.610 5.080 4.470 -0.000 0.000 0.303 105 S C -0.088 174.841 174.600 0.548 0.000 1.086 105 S CA -0.817 57.469 58.200 0.144 0.000 0.995 105 S CB 1.177 64.519 63.200 0.237 0.000 1.084 105 S HN 0.168 nan 8.310 nan 0.000 0.507 106 L N 2.766 124.405 121.223 0.694 0.000 2.490 106 L HA 0.338 4.678 4.340 -0.000 0.000 0.274 106 L C -0.295 176.829 176.870 0.423 0.000 1.201 106 L CA 0.458 55.667 54.840 0.615 0.000 0.869 106 L CB 0.527 42.896 42.059 0.517 0.000 1.123 106 L HN 0.626 nan 8.230 nan 0.000 0.484 107 L N 6.988 128.367 121.223 0.260 0.000 2.384 107 L HA 0.565 4.905 4.340 -0.000 0.000 0.261 107 L C -2.373 174.554 176.870 0.095 0.000 1.024 107 L CA -1.496 53.353 54.840 0.015 0.000 0.899 107 L CB 1.034 43.040 42.059 -0.088 0.000 1.243 107 L HN 0.411 nan 8.230 nan 0.000 0.449 108 P HA 0.225 nan 4.420 nan 0.000 0.270 108 P C -1.340 175.985 177.300 0.042 0.000 1.227 108 P CA 0.024 63.206 63.100 0.137 0.000 0.788 108 P CB 0.545 32.274 31.700 0.049 0.000 0.926 109 D N -2.055 118.318 120.400 -0.044 0.000 2.714 109 D HA 0.280 4.920 4.640 -0.000 0.000 0.278 109 D C 0.489 176.742 176.300 -0.080 0.000 1.102 109 D CA -0.505 53.123 54.000 -0.620 0.000 1.108 109 D CB -0.221 40.216 40.800 -0.605 0.000 1.444 109 D HN 0.342 nan 8.370 nan 0.000 0.568 110 T N -3.162 111.331 114.554 -0.102 0.000 3.015 110 T HA 0.089 4.439 4.350 -0.000 0.000 0.250 110 T C 1.796 176.489 174.700 -0.011 0.000 1.057 110 T CA 0.450 62.596 62.100 0.077 0.000 1.066 110 T CB -0.417 68.525 68.868 0.122 0.000 0.959 110 T HN 0.154 nan 8.240 nan 0.000 0.488 111 V N 1.230 121.095 119.914 -0.081 0.000 2.427 111 V HA 0.033 4.153 4.120 -0.000 0.000 0.248 111 V C 0.984 176.867 176.094 -0.352 0.000 1.051 111 V CA 1.370 63.539 62.300 -0.218 0.000 1.048 111 V CB -0.555 31.113 31.823 -0.259 0.000 0.666 111 V HN 0.620 nan 8.190 nan 0.000 0.456 112 H N -1.391 117.554 119.070 -0.208 0.000 2.693 112 H HA 0.534 5.090 4.556 -0.000 0.000 0.348 112 H C 0.541 175.772 175.328 -0.162 0.000 1.222 112 H CA 0.007 55.870 56.048 -0.309 0.000 1.270 112 H CB 0.938 30.236 29.762 -0.773 0.000 1.798 112 H HN 0.229 nan 8.280 nan 0.000 0.592 113 S N 0.684 116.393 115.700 0.014 0.000 2.596 113 S HA 0.036 4.506 4.470 -0.000 0.000 0.260 113 S C -1.585 172.993 174.600 -0.037 0.000 1.336 113 S CA -0.842 57.335 58.200 -0.037 0.000 0.993 113 S CB 0.688 63.878 63.200 -0.017 0.000 0.923 113 S HN 0.448 nan 8.310 nan 0.000 0.567 114 P HA -0.099 nan 4.420 nan 0.000 0.217 114 P C 1.387 178.703 177.300 0.026 0.000 1.148 114 P CA 1.651 64.612 63.100 -0.232 0.000 0.828 114 P CB -0.157 31.218 31.700 -0.542 0.000 0.783 115 S N -3.079 112.650 115.700 0.050 0.000 2.603 115 S HA -0.091 4.379 4.470 -0.000 0.000 0.220 115 S C 1.775 176.462 174.600 0.145 0.000 0.967 115 S CA -0.152 58.098 58.200 0.084 0.000 0.920 115 S CB -1.332 61.902 63.200 0.056 0.000 0.773 115 S HN 0.071 nan 8.310 nan 0.000 0.529 116 Y N 4.093 124.426 120.300 0.054 0.000 2.114 116 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 116 Y C 2.684 178.652 175.900 0.114 0.000 1.165 116 Y CA 2.139 60.275 58.100 0.060 0.000 1.148 116 Y CB -1.122 37.379 38.460 0.069 0.000 0.972 116 Y HN 0.499 nan 8.280 nan 0.000 0.504 117 T N -3.208 111.431 114.554 0.143 0.000 3.035 117 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 117 T C 1.922 176.702 174.700 0.134 0.000 1.109 117 T CA 1.030 63.252 62.100 0.203 0.000 1.119 117 T CB -0.899 68.206 68.868 0.395 0.000 0.900 117 T HN 0.155 nan 8.240 nan 0.000 0.503 118 V N 1.480 121.440 119.914 0.076 0.000 2.379 118 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 118 V C 2.725 178.778 176.094 -0.069 0.000 1.044 118 V CA 1.748 64.068 62.300 0.034 0.000 1.036 118 V CB -0.627 31.229 31.823 0.055 0.000 0.664 118 V HN 0.470 nan 8.190 nan 0.000 0.453 119 E N -0.128 120.015 120.200 -0.094 0.000 2.077 119 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 119 E C 2.359 178.805 176.600 -0.256 0.000 0.989 119 E CA 1.048 57.357 56.400 -0.151 0.000 0.800 119 E CB -0.083 29.545 29.700 -0.119 0.000 0.746 119 E HN 0.373 nan 8.360 nan 0.000 0.452 120 K N 0.415 120.596 120.400 -0.366 0.000 2.057 120 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 120 K C 2.231 178.511 176.600 -0.533 0.000 1.049 120 K CA 0.602 56.602 56.287 -0.477 0.000 0.931 120 K CB -0.450 31.623 32.500 -0.712 0.000 0.714 120 K HN 0.127 nan 8.250 nan 0.000 0.440 121 L N 1.533 122.337 121.223 -0.697 0.000 2.012 121 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 121 L C 2.089 178.700 176.870 -0.432 0.000 1.073 121 L CA 1.554 55.752 54.840 -1.070 0.000 0.748 121 L CB -0.526 41.092 42.059 -0.735 0.000 0.891 121 L HN 0.078 nan 8.230 nan 0.000 0.431 122 L N -0.765 120.339 121.223 -0.199 0.000 2.201 122 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 122 L C 2.534 179.357 176.870 -0.078 0.000 1.105 122 L CA 1.404 56.224 54.840 -0.033 0.000 0.775 122 L CB -0.565 41.445 42.059 -0.081 0.000 0.913 122 L HN 0.472 nan 8.230 nan 0.000 0.440 123 E N 0.352 120.449 120.200 -0.172 0.000 2.072 123 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 123 E C 2.265 178.783 176.600 -0.137 0.000 0.985 123 E CA 1.505 57.807 56.400 -0.162 0.000 0.801 123 E CB 0.138 29.706 29.700 -0.219 0.000 0.750 123 E HN 0.470 nan 8.360 nan 0.000 0.452 124 S N -0.658 114.933 115.700 -0.183 0.000 2.428 124 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 124 S C 0.598 175.214 174.600 0.028 0.000 1.014 124 S CA 0.190 58.333 58.200 -0.094 0.000 0.957 124 S CB 0.057 63.179 63.200 -0.129 0.000 0.784 124 S HN 0.284 nan 8.310 nan 0.000 0.499 125 F N 2.861 122.725 119.950 -0.144 0.000 2.931 125 F HA 0.457 4.984 4.527 -0.000 0.000 0.375 125 F C -2.587 173.291 175.800 0.130 0.000 1.243 125 F CA -1.952 56.016 58.000 -0.054 0.000 1.206 125 F CB 1.863 40.763 39.000 -0.168 0.000 1.643 125 F HN -0.091 nan 8.300 nan 0.000 0.593 126 P HA 0.009 nan 4.420 nan 0.000 0.235 126 P C -0.266 177.081 177.300 0.079 0.000 1.177 126 P CA 0.691 63.811 63.100 0.033 0.000 0.785 126 P CB 0.403 32.066 31.700 -0.061 0.000 0.885 127 D N -0.526 119.825 120.400 -0.080 0.000 2.414 127 D HA 0.145 4.785 4.640 -0.000 0.000 0.232 127 D C -0.604 175.789 176.300 0.155 0.000 1.070 127 D CA -0.635 53.374 54.000 0.015 0.000 0.839 127 D CB 0.235 40.965 40.800 -0.117 0.000 1.079 127 D HN -0.178 nan 8.370 nan 0.000 0.521 128 W N 4.902 126.241 121.300 0.066 0.000 3.364 128 W HA 0.325 4.985 4.660 -0.000 0.000 0.397 128 W C 1.254 177.870 176.519 0.160 0.000 1.107 128 W CA -0.563 56.929 57.345 0.245 0.000 1.892 128 W CB -0.654 28.993 29.460 0.313 0.000 1.027 128 W HN 0.532 nan 8.180 nan 0.000 0.761 129 R N 0.337 120.992 120.500 0.258 0.000 3.950 129 R HA -0.294 4.046 4.340 -0.000 0.000 0.351 129 R C 0.919 177.298 176.300 0.131 0.000 0.245 129 R CA 2.159 58.351 56.100 0.154 0.000 1.155 129 R CB -1.760 28.631 30.300 0.152 0.000 0.980 129 R HN 0.209 nan 8.270 nan 0.000 0.569 130 D N 1.884 122.353 120.400 0.115 0.000 2.319 130 D HA 0.050 4.690 4.640 -0.000 0.000 0.230 130 D C -0.134 176.177 176.300 0.019 0.000 1.094 130 D CA 0.269 54.305 54.000 0.060 0.000 0.856 130 D CB -0.155 40.677 40.800 0.054 0.000 0.915 130 D HN 0.234 nan 8.370 nan 0.000 0.517 131 T N 1.297 115.879 114.554 0.047 0.000 2.928 131 T HA 0.102 4.452 4.350 -0.000 0.000 0.305 131 T C 0.294 174.769 174.700 -0.376 0.000 1.035 131 T CA 0.139 62.181 62.100 -0.098 0.000 1.145 131 T CB 0.995 69.882 68.868 0.031 0.000 0.963 131 T HN 0.145 nan 8.240 nan 0.000 0.545 132 E N 1.265 121.213 120.200 -0.420 0.000 2.222 132 E HA 0.491 4.841 4.350 -0.000 0.000 0.272 132 E C -1.091 174.950 176.600 -0.932 0.000 0.982 132 E CA -0.684 55.379 56.400 -0.562 0.000 0.842 132 E CB 1.292 30.762 29.700 -0.384 0.000 1.144 132 E HN 0.572 nan 8.360 nan 0.000 0.397 133 Y N 0.393 120.280 120.300 -0.688 0.000 2.524 133 Y HA 0.576 5.126 4.550 -0.000 0.000 0.344 133 Y C -0.599 174.721 175.900 -0.966 0.000 1.012 133 Y CA -0.763 56.996 58.100 -0.568 0.000 1.068 133 Y CB 1.299 39.574 38.460 -0.308 0.000 1.249 133 Y HN 0.411 nan 8.280 nan 0.000 0.468 134 F N -0.991 119.042 119.950 0.139 0.000 2.715 134 F HA 0.728 5.255 4.527 -0.000 0.000 0.318 134 F C -0.477 175.366 175.800 0.072 0.000 1.141 134 F CA -1.039 57.013 58.000 0.087 0.000 0.950 134 F CB 2.203 41.250 39.000 0.079 0.000 1.374 134 F HN 0.361 nan 8.300 nan 0.000 0.477 135 T N -0.819 113.892 114.554 0.261 0.000 2.894 135 T HA 0.827 5.177 4.350 -0.000 0.000 0.309 135 T C -1.290 173.534 174.700 0.207 0.000 1.208 135 T CA -0.795 61.374 62.100 0.116 0.000 1.016 135 T CB 2.133 71.006 68.868 0.007 0.000 1.192 135 T HN 0.754 nan 8.240 nan 0.000 0.491 136 F N -1.428 118.554 119.950 0.054 0.000 2.664 136 F HA 0.849 5.375 4.527 -0.000 0.000 0.317 136 F C -0.856 174.973 175.800 0.048 0.000 1.108 136 F CA -1.163 56.867 58.000 0.049 0.000 0.957 136 F CB 1.126 40.154 39.000 0.047 0.000 1.365 136 F HN 0.579 nan 8.300 nan 0.000 0.475 137 T N 2.440 117.115 114.554 0.202 0.000 2.795 137 T HA 0.329 4.679 4.350 -0.000 0.000 0.282 137 T C -0.197 174.659 174.700 0.260 0.000 0.980 137 T CA -0.698 61.456 62.100 0.090 0.000 1.012 137 T CB 0.789 69.710 68.868 0.089 0.000 0.936 137 T HN 0.814 nan 8.240 nan 0.000 0.457 138 N N 2.835 121.634 118.700 0.166 0.000 2.366 138 N HA 0.161 4.901 4.740 -0.000 0.000 0.277 138 N C 1.397 177.021 175.510 0.191 0.000 1.275 138 N CA -0.989 52.240 53.050 0.297 0.000 0.964 138 N CB 0.227 38.859 38.487 0.242 0.000 1.167 138 N HN 0.681 nan 8.380 nan 0.000 0.568 139 I N -3.920 116.752 120.570 0.169 0.000 2.614 139 I HA -0.072 4.098 4.170 -0.000 0.000 0.258 139 I C 0.842 177.009 176.117 0.083 0.000 1.189 139 I CA 1.318 62.686 61.300 0.113 0.000 1.462 139 I CB -0.817 37.240 38.000 0.094 0.000 1.092 139 I HN 0.597 nan 8.210 nan 0.000 0.442 140 T N -2.132 112.469 114.554 0.080 0.000 3.163 140 T HA 0.540 4.890 4.350 -0.000 0.000 0.252 140 T C 1.369 176.098 174.700 0.049 0.000 1.056 140 T CA 0.186 62.321 62.100 0.057 0.000 0.947 140 T CB 0.412 69.311 68.868 0.051 0.000 1.016 140 T HN 0.680 nan 8.240 nan 0.000 0.554 141 G N 1.007 109.841 108.800 0.057 0.000 2.176 141 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 141 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 141 G C -0.245 174.671 174.900 0.025 0.000 0.986 141 G CA -0.306 44.819 45.100 0.042 0.000 0.643 141 G HN 0.590 nan 8.290 nan 0.000 0.522 142 E N 1.139 121.353 120.200 0.023 0.000 2.366 142 E HA 0.527 4.876 4.350 -0.000 0.000 0.266 142 E C 0.330 176.895 176.600 -0.058 0.000 1.051 142 E CA 0.276 56.672 56.400 -0.006 0.000 0.884 142 E CB 0.708 30.414 29.700 0.010 0.000 1.006 142 E HN 0.116 nan 8.360 nan 0.000 0.417 143 T N 3.473 117.975 114.554 -0.086 0.000 2.749 143 T HA 0.273 4.623 4.350 -0.000 0.000 0.295 143 T C -0.058 174.498 174.700 -0.241 0.000 0.936 143 T CA -0.460 61.549 62.100 -0.152 0.000 1.060 143 T CB 0.137 68.946 68.868 -0.098 0.000 0.904 143 T HN 0.181 nan 8.240 nan 0.000 0.500 144 I N 3.550 123.828 120.570 -0.486 0.000 2.377 144 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 144 I C 0.782 176.619 176.117 -0.468 0.000 0.987 144 I CA -0.603 60.342 61.300 -0.592 0.000 1.185 144 I CB 1.346 38.668 38.000 -1.130 0.000 1.341 144 I HN 0.510 nan 8.210 nan 0.000 0.455 145 T N 5.496 119.876 114.554 -0.290 0.000 2.771 145 T HA 0.446 4.796 4.350 -0.000 0.000 0.291 145 T C 0.574 175.228 174.700 -0.077 0.000 0.954 145 T CA -0.418 61.599 62.100 -0.139 0.000 1.045 145 T CB 0.853 69.639 68.868 -0.137 0.000 0.917 145 T HN 0.755 nan 8.240 nan 0.000 0.484 146 T N 1.050 115.668 114.554 0.108 0.000 2.948 146 T HA 0.847 5.197 4.350 -0.000 0.000 0.285 146 T C -0.260 174.617 174.700 0.295 0.000 1.019 146 T CA -1.130 61.078 62.100 0.179 0.000 1.013 146 T CB 1.315 70.346 68.868 0.272 0.000 1.117 146 T HN 0.705 nan 8.240 nan 0.000 0.533 147 M N -0.517 119.230 119.600 0.246 0.000 2.569 147 M HA 0.636 5.116 4.480 -0.000 0.000 0.279 147 M C -1.574 174.854 176.300 0.212 0.000 1.253 147 M CA -1.041 54.351 55.300 0.152 0.000 0.867 147 M CB 2.583 35.176 32.600 -0.012 0.000 1.727 147 M HN 0.646 nan 8.290 nan 0.000 0.467 148 K N 2.831 123.350 120.400 0.197 0.000 2.483 148 K HA 0.566 4.886 4.320 -0.000 0.000 0.256 148 K C -1.429 175.223 176.600 0.086 0.000 0.961 148 K CA -0.572 55.818 56.287 0.172 0.000 0.873 148 K CB 1.339 33.986 32.500 0.245 0.000 1.107 148 K HN 0.876 nan 8.250 nan 0.000 0.432 149 L N 3.106 124.424 121.223 0.159 0.000 2.499 149 L HA 0.102 4.442 4.340 -0.000 0.000 0.273 149 L C 1.103 178.077 176.870 0.173 0.000 1.195 149 L CA -0.116 54.853 54.840 0.215 0.000 0.882 149 L CB 0.325 42.566 42.059 0.304 0.000 1.133 149 L HN 0.750 nan 8.230 nan 0.000 0.483 150 G N 1.811 110.708 108.800 0.161 0.000 2.432 150 G HA2 0.187 4.147 3.960 -0.000 0.000 0.257 150 G HA3 0.187 4.147 3.960 -0.000 0.000 0.257 150 G C 0.558 175.645 174.900 0.312 0.000 1.238 150 G CA -0.500 44.671 45.100 0.119 0.000 0.838 150 G HN 0.490 nan 8.290 nan 0.000 0.547 151 F N 1.675 121.691 119.950 0.110 0.000 2.216 151 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 151 F C 2.685 178.602 175.800 0.194 0.000 1.085 151 F CA 0.288 58.385 58.000 0.162 0.000 1.326 151 F CB -0.783 38.293 39.000 0.126 0.000 1.027 151 F HN 0.236 nan 8.300 nan 0.000 0.497 152 V N -0.139 119.962 119.914 0.310 0.000 2.358 152 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 152 V C 2.425 178.622 176.094 0.171 0.000 1.047 152 V CA 1.337 63.749 62.300 0.186 0.000 1.035 152 V CB -0.809 31.095 31.823 0.134 0.000 0.658 152 V HN 0.263 nan 8.190 nan 0.000 0.452 153 L N -0.656 120.692 121.223 0.208 0.000 2.056 153 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 153 L C 2.211 179.214 176.870 0.221 0.000 1.078 153 L CA 1.796 56.756 54.840 0.200 0.000 0.749 153 L CB -0.498 41.695 42.059 0.223 0.000 0.901 153 L HN 0.137 nan 8.230 nan 0.000 0.433 154 L N -0.308 121.102 121.223 0.311 0.000 2.012 154 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 154 L C 2.775 179.848 176.870 0.339 0.000 1.073 154 L CA 1.636 56.725 54.840 0.416 0.000 0.748 154 L CB -1.217 41.086 42.059 0.406 0.000 0.891 154 L HN 0.331 nan 8.230 nan 0.000 0.431 155 R N 0.085 120.630 120.500 0.074 0.000 2.066 155 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 155 R C 2.137 178.372 176.300 -0.109 0.000 1.131 155 R CA 1.639 57.513 56.100 -0.377 0.000 0.955 155 R CB -0.241 29.716 30.300 -0.572 0.000 0.851 155 R HN 0.503 nan 8.270 nan 0.000 0.432 156 E N -1.395 118.804 120.200 -0.001 0.000 2.307 156 E HA 0.065 4.415 4.350 -0.000 0.000 0.195 156 E C 1.261 177.889 176.600 0.046 0.000 0.975 156 E CA 0.667 57.077 56.400 0.017 0.000 0.878 156 E CB 0.204 29.923 29.700 0.032 0.000 0.845 156 E HN 0.382 nan 8.360 nan 0.000 0.488 157 N N -0.349 118.390 118.700 0.066 0.000 2.482 157 N HA 0.041 4.781 4.740 -0.000 0.000 0.179 157 N C 1.287 176.770 175.510 -0.046 0.000 1.039 157 N CA 0.318 53.367 53.050 -0.000 0.000 0.884 157 N CB 0.356 38.815 38.487 -0.045 0.000 1.113 157 N HN -0.066 nan 8.380 nan 0.000 0.440 158 L N -0.950 120.317 121.223 0.073 0.000 2.200 158 L HA 0.237 4.577 4.340 -0.000 0.000 0.200 158 L C 0.172 177.042 176.870 -0.000 0.000 1.072 158 L CA 1.078 55.972 54.840 0.091 0.000 0.787 158 L CB -0.045 42.214 42.059 0.333 0.000 0.957 158 L HN 0.072 nan 8.230 nan 0.000 0.459 159 F N -0.575 119.450 119.950 0.124 0.000 2.916 159 F HA 0.161 4.688 4.527 -0.000 0.000 0.294 159 F C 1.799 177.614 175.800 0.024 0.000 1.189 159 F CA -0.177 57.891 58.000 0.112 0.000 1.369 159 F CB -0.939 38.184 39.000 0.204 0.000 0.961 159 F HN -0.080 nan 8.300 nan 0.000 0.508 160 T N -0.667 113.943 114.554 0.093 0.000 2.624 160 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 160 T C 1.809 176.528 174.700 0.031 0.000 1.041 160 T CA 1.467 63.592 62.100 0.041 0.000 1.159 160 T CB -0.000 68.883 68.868 0.025 0.000 0.863 160 T HN 0.052 nan 8.240 nan 0.000 0.434 161 K N 0.325 120.747 120.400 0.037 0.000 2.440 161 K HA 0.304 4.624 4.320 -0.000 0.000 0.206 161 K C -0.023 176.612 176.600 0.059 0.000 1.025 161 K CA -0.161 56.145 56.287 0.031 0.000 1.135 161 K CB -0.251 32.257 32.500 0.014 0.000 0.856 161 K HN 0.334 nan 8.250 nan 0.000 0.502 162 C N 1.358 120.726 119.300 0.113 0.000 2.534 162 C HA 0.208 4.668 4.460 -0.000 0.000 0.385 162 C C 1.409 176.489 174.990 0.150 0.000 1.264 162 C CA -0.344 58.776 59.018 0.170 0.000 2.342 162 C CB 0.675 28.630 27.740 0.358 0.000 2.564 162 C HN 0.351 nan 8.230 nan 0.000 0.603 163 T N 2.303 116.942 114.554 0.141 0.000 2.939 163 T HA -0.050 4.300 4.350 -0.000 0.000 0.319 163 T C 0.995 175.780 174.700 0.142 0.000 1.082 163 T CA 0.424 62.594 62.100 0.116 0.000 1.133 163 T CB 0.196 69.127 68.868 0.106 0.000 1.019 163 T HN 0.691 nan 8.240 nan 0.000 0.548 164 D N 2.588 123.052 120.400 0.106 0.000 2.182 164 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 164 D C 2.164 178.510 176.300 0.077 0.000 0.986 164 D CA 1.347 55.416 54.000 0.115 0.000 0.847 164 D CB -0.482 40.363 40.800 0.075 0.000 0.942 164 D HN 0.736 nan 8.370 nan 0.000 0.467 165 G N 0.595 109.428 108.800 0.054 0.000 2.422 165 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 165 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 165 G C 1.565 176.476 174.900 0.018 0.000 1.140 165 G CA 0.386 45.496 45.100 0.017 0.000 0.775 165 G HN 0.142 nan 8.290 nan 0.000 0.545 166 E N -0.152 120.112 120.200 0.107 0.000 2.076 166 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 166 E C 2.032 178.673 176.600 0.068 0.000 0.979 166 E CA 0.415 56.921 56.400 0.176 0.000 0.807 166 E CB -0.458 29.438 29.700 0.326 0.000 0.761 166 E HN 0.512 nan 8.360 nan 0.000 0.454 167 Y N 2.244 122.510 120.300 -0.056 0.000 2.224 167 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 167 Y C 2.252 177.922 175.900 -0.385 0.000 1.146 167 Y CA 1.873 59.802 58.100 -0.284 0.000 1.182 167 Y CB -0.057 38.326 38.460 -0.129 0.000 0.983 167 Y HN -0.035 nan 8.280 nan 0.000 0.524 168 E N 0.472 120.383 120.200 -0.481 0.000 2.072 168 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 168 E C 2.354 178.636 176.600 -0.530 0.000 0.985 168 E CA 1.313 57.384 56.400 -0.549 0.000 0.801 168 E CB -0.699 28.827 29.700 -0.291 0.000 0.750 168 E HN 0.586 nan 8.360 nan 0.000 0.452 169 L N -0.193 120.782 121.223 -0.413 0.000 2.012 169 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 169 L C 2.239 178.685 176.870 -0.707 0.000 1.073 169 L CA 1.780 56.340 54.840 -0.468 0.000 0.748 169 L CB -0.673 41.183 42.059 -0.338 0.000 0.891 169 L HN 0.296 nan 8.230 nan 0.000 0.431 170 A N 0.100 122.487 122.820 -0.720 0.000 1.892 170 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 170 A C 2.208 179.340 177.584 -0.753 0.000 1.188 170 A CA 2.200 53.746 52.037 -0.818 0.000 0.631 170 A CB -0.477 17.869 19.000 -1.090 0.000 0.822 170 A HN 0.495 nan 8.150 nan 0.000 0.447 171 K N -1.086 118.793 120.400 -0.868 0.000 2.148 171 K HA 0.012 4.331 4.320 -0.000 0.000 0.204 171 K C 1.953 178.249 176.600 -0.506 0.000 1.050 171 K CA 1.442 57.218 56.287 -0.852 0.000 0.942 171 K CB -0.244 31.451 32.500 -1.342 0.000 0.724 171 K HN 0.519 nan 8.250 nan 0.000 0.446 172 M N 0.539 119.833 119.600 -0.510 0.000 2.319 172 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 172 M C 1.618 177.692 176.300 -0.378 0.000 1.068 172 M CA 1.120 56.193 55.300 -0.379 0.000 1.118 172 M CB 0.309 32.687 32.600 -0.370 0.000 1.395 172 M HN 0.027 nan 8.290 nan 0.000 0.435 173 V N -4.258 115.332 119.914 -0.540 0.000 3.346 173 V HA 0.315 4.435 4.120 -0.000 0.000 0.309 173 V C 0.220 176.125 176.094 -0.316 0.000 1.457 173 V CA -0.601 61.398 62.300 -0.502 0.000 1.069 173 V CB -0.342 30.974 31.823 -0.845 0.000 0.944 173 V HN 0.206 nan 8.190 nan 0.000 0.449 174 M N 2.256 121.720 119.600 -0.226 0.000 2.233 174 M HA 0.498 4.978 4.480 -0.000 0.000 0.350 174 M C 0.156 176.481 176.300 0.042 0.000 1.176 174 M CA 0.604 55.896 55.300 -0.014 0.000 1.150 174 M CB 0.454 33.056 32.600 0.004 0.000 1.530 174 M HN 0.365 nan 8.290 nan 0.000 0.459 175 R N 2.223 122.786 120.500 0.104 0.000 2.950 175 R HA 0.543 4.883 4.340 -0.000 0.000 0.253 175 R C -0.703 175.667 176.300 0.116 0.000 1.168 175 R CA -1.177 54.978 56.100 0.091 0.000 1.014 175 R CB 1.441 31.802 30.300 0.101 0.000 1.228 175 R HN 0.588 nan 8.270 nan 0.000 0.487 176 K N 0.020 120.468 120.400 0.080 0.000 2.258 176 K HA 0.354 4.674 4.320 -0.000 0.000 0.264 176 K C 0.008 176.683 176.600 0.124 0.000 1.007 176 K CA -0.023 56.316 56.287 0.087 0.000 0.941 176 K CB 1.175 33.682 32.500 0.012 0.000 0.966 176 K HN 0.729 nan 8.250 nan 0.000 0.480 177 G N -0.429 108.448 108.800 0.128 0.000 2.727 177 G HA2 0.474 4.434 3.960 -0.000 0.000 0.289 177 G HA3 0.474 4.434 3.960 -0.000 0.000 0.289 177 G C -1.579 173.320 174.900 -0.002 0.000 1.418 177 G CA -0.401 44.750 45.100 0.085 0.000 0.818 177 G HN 0.424 nan 8.290 nan 0.000 0.486 178 S N -1.385 114.221 115.700 -0.157 0.000 2.536 178 S HA 0.418 4.888 4.470 -0.000 0.000 0.271 178 S C 0.523 175.007 174.600 -0.193 0.000 1.134 178 S CA -0.658 57.351 58.200 -0.319 0.000 0.897 178 S CB 1.448 64.140 63.200 -0.847 0.000 1.094 178 S HN 0.501 nan 8.310 nan 0.000 0.473 179 L N 3.379 124.587 121.223 -0.025 0.000 2.492 179 L HA 0.340 4.680 4.340 -0.000 0.000 0.223 179 L C 0.184 177.306 176.870 0.421 0.000 1.132 179 L CA 0.279 55.284 54.840 0.274 0.000 0.850 179 L CB -0.541 41.616 42.059 0.163 0.000 0.966 179 L HN 0.865 nan 8.230 nan 0.000 0.454 180 F N 0.271 120.326 119.950 0.174 0.000 3.019 180 F HA -0.360 4.166 4.527 -0.000 0.000 0.259 180 F C 1.840 177.708 175.800 0.114 0.000 0.976 180 F CA 0.812 58.897 58.000 0.143 0.000 0.876 180 F CB -1.749 37.392 39.000 0.234 0.000 0.784 180 F HN 0.265 nan 8.300 nan 0.000 0.786 181 Q N 1.322 121.209 119.800 0.144 0.000 2.050 181 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 181 Q C 2.115 178.156 176.000 0.069 0.000 0.980 181 Q CA 2.214 58.070 55.803 0.089 0.000 0.840 181 Q CB -0.118 28.626 28.738 0.010 0.000 0.898 181 Q HN 0.853 nan 8.270 nan 0.000 0.424 182 N N -1.298 117.428 118.700 0.042 0.000 2.289 182 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 182 N C 1.532 177.076 175.510 0.056 0.000 1.016 182 N CA 1.173 54.239 53.050 0.027 0.000 0.872 182 N CB -0.093 38.391 38.487 -0.005 0.000 0.973 182 N HN 0.015 nan 8.380 nan 0.000 0.433 183 V N 0.949 120.931 119.914 0.114 0.000 2.535 183 V HA -0.052 4.068 4.120 -0.000 0.000 0.246 183 V C 2.353 178.498 176.094 0.084 0.000 1.045 183 V CA 0.867 63.234 62.300 0.112 0.000 1.058 183 V CB -0.488 31.445 31.823 0.185 0.000 0.689 183 V HN 0.322 nan 8.190 nan 0.000 0.461 184 L N 0.407 121.694 121.223 0.106 0.000 2.046 184 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 184 L C 2.735 179.604 176.870 -0.002 0.000 1.077 184 L CA 1.639 56.506 54.840 0.044 0.000 0.747 184 L CB -0.741 41.351 42.059 0.055 0.000 0.896 184 L HN 0.380 nan 8.230 nan 0.000 0.432 185 A N -0.953 121.877 122.820 0.018 0.000 1.978 185 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 185 A C 2.106 179.684 177.584 -0.009 0.000 1.170 185 A CA 1.320 53.361 52.037 0.007 0.000 0.636 185 A CB -0.253 18.754 19.000 0.013 0.000 0.810 185 A HN 0.399 nan 8.150 nan 0.000 0.448 186 Q N -0.777 119.020 119.800 -0.005 0.000 2.403 186 Q HA 0.097 4.437 4.340 -0.000 0.000 0.203 186 Q C 0.815 176.796 176.000 -0.031 0.000 0.932 186 Q CA 0.159 55.955 55.803 -0.012 0.000 0.945 186 Q CB -0.033 28.706 28.738 0.002 0.000 1.045 186 Q HN 0.648 nan 8.270 nan 0.000 0.511 187 R N 2.409 122.877 120.500 -0.054 0.000 2.490 187 R HA 0.189 4.529 4.340 -0.000 0.000 0.278 187 R C -2.177 174.041 176.300 -0.136 0.000 1.069 187 R CA -1.613 54.434 56.100 -0.089 0.000 1.080 187 R CB 0.526 30.755 30.300 -0.119 0.000 1.030 187 R HN -0.081 nan 8.270 nan 0.000 0.491 188 P HA -0.017 nan 4.420 nan 0.000 0.266 188 P C -0.995 176.163 177.300 -0.237 0.000 1.195 188 P CA 0.284 63.308 63.100 -0.127 0.000 0.768 188 P CB 0.610 32.267 31.700 -0.072 0.000 0.838 189 K N 1.780 122.062 120.400 -0.195 0.000 2.397 189 K HA 0.126 4.446 4.320 -0.000 0.000 0.265 189 K C 0.306 176.803 176.600 -0.172 0.000 0.982 189 K CA 0.007 56.150 56.287 -0.239 0.000 0.931 189 K CB -0.044 32.393 32.500 -0.105 0.000 0.943 189 K HN 0.289 nan 8.250 nan 0.000 0.501 190 F N 1.089 121.052 119.950 0.021 0.000 2.471 190 F HA -0.002 4.525 4.527 -0.000 0.000 0.353 190 F C 1.454 177.313 175.800 0.098 0.000 1.113 190 F CA -0.416 57.620 58.000 0.060 0.000 1.262 190 F CB 0.219 39.247 39.000 0.048 0.000 1.146 190 F HN 0.482 nan 8.300 nan 0.000 0.578 191 T N -0.921 113.812 114.554 0.299 0.000 2.868 191 T HA 0.178 4.528 4.350 -0.000 0.000 0.292 191 T C 0.949 175.761 174.700 0.186 0.000 1.028 191 T CA -0.584 61.626 62.100 0.183 0.000 1.059 191 T CB 1.265 70.210 68.868 0.129 0.000 0.991 191 T HN 0.614 nan 8.240 nan 0.000 0.531 192 E N 0.703 120.972 120.200 0.115 0.000 2.072 192 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 192 E C 2.194 178.832 176.600 0.063 0.000 0.982 192 E CA 1.357 57.808 56.400 0.085 0.000 0.803 192 E CB -0.119 29.614 29.700 0.055 0.000 0.755 192 E HN 0.868 nan 8.360 nan 0.000 0.453 193 K N -1.104 119.331 120.400 0.058 0.000 2.211 193 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 193 K C 1.775 178.405 176.600 0.051 0.000 1.050 193 K CA 1.359 57.671 56.287 0.042 0.000 0.945 193 K CB -0.009 32.511 32.500 0.032 0.000 0.732 193 K HN 0.120 nan 8.250 nan 0.000 0.451 194 G N 0.699 109.550 108.800 0.086 0.000 2.600 194 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.225 194 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.225 194 G C 1.103 176.085 174.900 0.137 0.000 1.623 194 G CA 0.221 45.383 45.100 0.103 0.000 0.903 194 G HN 0.286 nan 8.290 nan 0.000 0.574 195 Y N 2.057 122.394 120.300 0.061 0.000 2.145 195 Y HA 0.008 4.558 4.550 -0.000 0.000 0.286 195 Y C 2.711 178.671 175.900 0.100 0.000 1.145 195 Y CA 1.739 59.870 58.100 0.051 0.000 1.148 195 Y CB -0.691 37.763 38.460 -0.010 0.000 0.981 195 Y HN 0.157 nan 8.280 nan 0.000 0.507 196 G N -0.904 107.874 108.800 -0.037 0.000 2.462 196 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 196 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 196 G C 1.761 176.602 174.900 -0.098 0.000 1.121 196 G CA 1.392 46.444 45.100 -0.079 0.000 0.758 196 G HN 0.552 nan 8.290 nan 0.000 0.559 197 S N -0.691 114.974 115.700 -0.058 0.000 2.528 197 S HA 0.251 4.721 4.470 -0.000 0.000 0.219 197 S C 0.958 175.507 174.600 -0.085 0.000 0.985 197 S CA -0.518 57.648 58.200 -0.057 0.000 0.914 197 S CB -0.032 63.156 63.200 -0.020 0.000 0.776 197 S HN 0.112 nan 8.310 nan 0.000 0.526 198 I N 2.947 123.457 120.570 -0.101 0.000 2.692 198 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 198 I C 0.454 176.482 176.117 -0.148 0.000 1.159 198 I CA 0.024 61.267 61.300 -0.095 0.000 1.423 198 I CB 0.563 38.550 38.000 -0.023 0.000 1.380 198 I HN 0.045 nan 8.210 nan 0.000 0.580 199 K N 6.567 126.834 120.400 -0.222 0.000 2.382 199 K HA 0.229 4.549 4.320 -0.000 0.000 0.275 199 K C -0.663 175.829 176.600 -0.180 0.000 1.009 199 K CA 0.049 56.124 56.287 -0.355 0.000 0.970 199 K CB 0.425 32.397 32.500 -0.879 0.000 0.934 199 K HN 0.445 nan 8.250 nan 0.000 0.479 200 K N 1.460 121.823 120.400 -0.060 0.000 2.601 200 K HA 0.327 4.647 4.320 -0.000 0.000 0.249 200 K C -1.199 175.547 176.600 0.244 0.000 0.966 200 K CA -0.628 55.773 56.287 0.191 0.000 0.827 200 K CB 2.015 34.593 32.500 0.131 0.000 1.178 200 K HN 0.148 nan 8.250 nan 0.000 0.437 201 V N 3.519 123.663 119.914 0.383 0.000 2.448 201 V HA 0.299 4.419 4.120 -0.000 0.000 0.295 201 V C -1.199 175.203 176.094 0.513 0.000 1.025 201 V CA -0.854 61.692 62.300 0.411 0.000 0.859 201 V CB 1.187 33.234 31.823 0.373 0.000 0.988 201 V HN 0.658 nan 8.190 nan 0.000 0.431 202 Y N 5.853 126.346 120.300 0.322 0.000 2.334 202 Y HA 0.669 5.219 4.550 -0.000 0.000 0.336 202 Y C -0.238 175.860 175.900 0.329 0.000 0.960 202 Y CA -0.581 57.695 58.100 0.292 0.000 1.164 202 Y CB 1.119 39.644 38.460 0.108 0.000 1.155 202 Y HN 0.538 nan 8.280 nan 0.000 0.478 203 I N 7.411 128.054 120.570 0.123 0.000 2.377 203 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 203 I C -0.918 175.254 176.117 0.092 0.000 0.987 203 I CA -0.613 60.778 61.300 0.152 0.000 1.185 203 I CB 0.917 38.905 38.000 -0.020 0.000 1.341 203 I HN 0.656 nan 8.210 nan 0.000 0.455 204 W N 4.253 125.522 121.300 -0.052 0.000 2.988 204 W HA 0.659 5.319 4.660 -0.000 0.000 0.355 204 W C -1.834 174.679 176.519 -0.009 0.000 1.233 204 W CA -1.138 56.177 57.345 -0.050 0.000 1.176 204 W CB 1.121 30.674 29.460 0.154 0.000 1.477 204 W HN 0.455 nan 8.180 nan 0.000 0.582 205 T N 0.576 115.039 114.554 -0.151 0.000 2.909 205 T HA 0.257 4.607 4.350 -0.000 0.000 0.299 205 T C 0.174 174.657 174.700 -0.363 0.000 1.073 205 T CA -0.011 61.848 62.100 -0.403 0.000 0.999 205 T CB 1.280 70.032 68.868 -0.194 0.000 1.098 205 T HN 0.437 nan 8.240 nan 0.000 0.477 206 D N 2.284 122.355 120.400 -0.549 0.000 2.349 206 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 206 D C 1.101 177.388 176.300 -0.022 0.000 1.029 206 D CA 0.430 54.294 54.000 -0.226 0.000 0.879 206 D CB 0.235 40.892 40.800 -0.238 0.000 0.906 206 D HN 0.392 nan 8.370 nan 0.000 0.528 207 Q N 0.411 120.185 119.800 -0.044 0.000 2.320 207 Q HA 0.049 4.389 4.340 -0.000 0.000 0.201 207 Q C -0.084 175.940 176.000 0.041 0.000 0.910 207 Q CA 0.021 55.825 55.803 0.003 0.000 0.946 207 Q CB 0.035 28.759 28.738 -0.024 0.000 1.062 207 Q HN 0.382 nan 8.270 nan 0.000 0.503 208 D N 1.352 121.807 120.400 0.090 0.000 2.401 208 D HA -0.036 4.604 4.640 -0.000 0.000 0.254 208 D C 0.450 176.807 176.300 0.096 0.000 1.192 208 D CA 0.209 54.285 54.000 0.127 0.000 0.885 208 D CB 0.812 41.760 40.800 0.247 0.000 1.147 208 D HN -0.207 nan 8.370 nan 0.000 0.478 209 K N 3.900 124.315 120.400 0.025 0.000 2.410 209 K HA 0.111 4.430 4.320 -0.000 0.000 0.200 209 K C 1.010 177.513 176.600 -0.162 0.000 1.023 209 K CA -0.120 56.165 56.287 -0.002 0.000 1.149 209 K CB 0.650 33.162 32.500 0.021 0.000 0.859 209 K HN 0.545 nan 8.250 nan 0.000 0.514 210 I N -1.919 118.457 120.570 -0.323 0.000 4.033 210 I HA 0.178 4.348 4.170 -0.000 0.000 0.296 210 I C -0.587 175.270 176.117 -0.433 0.000 1.210 210 I CA 0.004 60.819 61.300 -0.809 0.000 1.341 210 I CB 0.735 38.166 38.000 -0.948 0.000 1.369 210 I HN -0.232 nan 8.210 nan 0.000 0.453 211 F N 4.044 123.830 119.950 -0.273 0.000 2.451 211 F HA 0.409 4.936 4.527 -0.000 0.000 0.356 211 F C 0.125 176.052 175.800 0.213 0.000 1.178 211 F CA -0.817 57.238 58.000 0.091 0.000 1.210 211 F CB -0.108 39.050 39.000 0.265 0.000 1.504 211 F HN -0.085 nan 8.300 nan 0.000 0.598 212 L N 4.518 125.900 121.223 0.266 0.000 2.473 212 L HA 0.075 4.415 4.340 -0.000 0.000 0.268 212 L C -1.047 176.039 176.870 0.360 0.000 1.215 212 L CA -1.474 53.532 54.840 0.276 0.000 0.823 212 L CB 0.181 42.370 42.059 0.217 0.000 1.099 212 L HN 0.243 nan 8.230 nan 0.000 0.483 213 P HA -0.152 nan 4.420 nan 0.000 0.215 213 P C 0.629 178.088 177.300 0.265 0.000 1.153 213 P CA 1.209 64.580 63.100 0.452 0.000 0.853 213 P CB 0.158 32.093 31.700 0.392 0.000 0.788 214 D N -2.119 118.414 120.400 0.222 0.000 2.317 214 D HA -0.081 4.559 4.640 -0.000 0.000 0.211 214 D C 1.538 177.959 176.300 0.202 0.000 0.966 214 D CA 0.596 54.699 54.000 0.171 0.000 0.876 214 D CB -0.504 40.387 40.800 0.151 0.000 0.927 214 D HN 0.165 nan 8.370 nan 0.000 0.519 215 F N 1.757 121.765 119.950 0.097 0.000 2.187 215 F HA -0.028 4.499 4.527 -0.000 0.000 0.295 215 F C 2.203 178.087 175.800 0.141 0.000 1.091 215 F CA 1.099 59.167 58.000 0.113 0.000 1.308 215 F CB -0.040 38.972 39.000 0.020 0.000 1.030 215 F HN -0.188 nan 8.300 nan 0.000 0.487 216 Q N 0.349 120.057 119.800 -0.152 0.000 2.016 216 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 216 Q C 2.341 177.970 176.000 -0.618 0.000 0.978 216 Q CA 1.622 57.197 55.803 -0.381 0.000 0.833 216 Q CB -0.387 28.177 28.738 -0.289 0.000 0.895 216 Q HN 0.437 nan 8.270 nan 0.000 0.427 217 R N -0.145 120.044 120.500 -0.519 0.000 2.105 217 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 217 R C 1.969 178.089 176.300 -0.300 0.000 1.135 217 R CA 1.556 57.413 56.100 -0.406 0.000 0.967 217 R CB -0.443 29.761 30.300 -0.160 0.000 0.861 217 R HN 0.377 nan 8.270 nan 0.000 0.442 218 W N 2.262 123.383 121.300 -0.299 0.000 2.338 218 W HA -0.214 4.446 4.660 -0.000 0.000 0.304 218 W C 1.886 178.216 176.519 -0.316 0.000 1.212 218 W CA 1.385 58.585 57.345 -0.241 0.000 1.264 218 W CB -0.192 29.166 29.460 -0.170 0.000 1.142 218 W HN 0.051 nan 8.180 nan 0.000 0.512 219 Q N -0.019 119.355 119.800 -0.709 0.000 2.124 219 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 219 Q C 2.260 177.777 176.000 -0.806 0.000 0.977 219 Q CA 2.080 57.331 55.803 -0.920 0.000 0.850 219 Q CB -0.444 27.906 28.738 -0.647 0.000 0.901 219 Q HN 0.440 nan 8.270 nan 0.000 0.429 220 I N 0.346 120.444 120.570 -0.786 0.000 2.315 220 I HA -0.229 3.940 4.170 -0.000 0.000 0.248 220 I C 2.348 178.166 176.117 -0.498 0.000 1.117 220 I CA 0.876 61.753 61.300 -0.705 0.000 1.404 220 I CB -0.287 37.273 38.000 -0.734 0.000 1.071 220 I HN 0.121 nan 8.210 nan 0.000 0.419 221 A N 0.806 123.342 122.820 -0.474 0.000 1.929 221 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 221 A C 2.042 179.404 177.584 -0.371 0.000 1.176 221 A CA 2.015 53.843 52.037 -0.349 0.000 0.628 221 A CB -0.779 18.059 19.000 -0.269 0.000 0.816 221 A HN 0.473 nan 8.150 nan 0.000 0.444 222 N N -2.187 116.143 118.700 -0.616 0.000 2.309 222 N HA -0.141 4.599 4.740 -0.000 0.000 0.182 222 N C -0.228 175.181 175.510 -0.168 0.000 1.018 222 N CA 1.138 53.884 53.050 -0.507 0.000 0.876 222 N CB -0.095 37.739 38.487 -1.088 0.000 0.972 222 N HN 0.419 nan 8.380 nan 0.000 0.434 223 Y N 0.272 120.345 120.300 -0.378 0.000 2.347 223 Y HA 0.312 4.862 4.550 -0.000 0.000 0.339 223 Y C -1.385 174.345 175.900 -0.283 0.000 1.152 223 Y CA -1.110 56.840 58.100 -0.250 0.000 1.321 223 Y CB 0.192 38.535 38.460 -0.194 0.000 1.137 223 Y HN -0.204 nan 8.280 nan 0.000 0.486 224 K N 6.710 126.857 120.400 -0.422 0.000 2.419 224 K HA 0.176 4.496 4.320 -0.000 0.000 0.282 224 K C -2.242 174.098 176.600 -0.432 0.000 1.056 224 K CA -1.230 54.826 56.287 -0.385 0.000 1.035 224 K CB 0.258 32.594 32.500 -0.273 0.000 0.921 224 K HN 0.374 nan 8.250 nan 0.000 0.472 225 P HA -0.020 nan 4.420 nan 0.000 0.271 225 P C 0.113 177.329 177.300 -0.140 0.000 1.233 225 P CA -0.313 62.654 63.100 -0.220 0.000 0.789 225 P CB 0.599 32.246 31.700 -0.088 0.000 0.951 226 D N 0.164 120.526 120.400 -0.064 0.000 2.144 226 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 226 D C 0.194 176.519 176.300 0.041 0.000 0.978 226 D CA 1.572 55.569 54.000 -0.005 0.000 0.833 226 D CB 0.298 41.132 40.800 0.057 0.000 0.961 226 D HN 0.426 nan 8.370 nan 0.000 0.470 227 K N -0.005 120.451 120.400 0.094 0.000 2.523 227 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 227 K C -1.306 175.379 176.600 0.140 0.000 0.932 227 K CA -0.600 55.731 56.287 0.073 0.000 0.812 227 K CB 3.545 36.134 32.500 0.147 0.000 1.326 227 K HN -0.281 nan 8.250 nan 0.000 0.433 228 V N 2.694 122.640 119.914 0.054 0.000 2.531 228 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 228 V C -1.488 174.692 176.094 0.144 0.000 1.034 228 V CA -0.857 61.573 62.300 0.216 0.000 0.865 228 V CB 1.011 32.922 31.823 0.148 0.000 0.995 228 V HN 0.602 nan 8.190 nan 0.000 0.424 229 Y N 2.606 123.055 120.300 0.249 0.000 2.364 229 Y HA 0.592 5.141 4.550 -0.000 0.000 0.340 229 Y C 0.168 176.174 175.900 0.177 0.000 0.975 229 Y CA -0.568 57.627 58.100 0.157 0.000 1.089 229 Y CB 1.860 40.369 38.460 0.082 0.000 1.192 229 Y HN 0.565 nan 8.280 nan 0.000 0.454 230 Q N 2.667 122.585 119.800 0.197 0.000 2.333 230 Q HA 0.625 4.965 4.340 -0.000 0.000 0.268 230 Q C -1.668 174.267 176.000 -0.108 0.000 1.007 230 Q CA -0.717 55.028 55.803 -0.097 0.000 0.810 230 Q CB 1.573 30.193 28.738 -0.197 0.000 1.264 230 Q HN 0.606 nan 8.270 nan 0.000 0.452 231 V N 3.741 123.552 119.914 -0.172 0.000 2.481 231 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 231 V C -0.219 175.776 176.094 -0.165 0.000 1.042 231 V CA -0.616 61.614 62.300 -0.118 0.000 0.928 231 V CB 1.632 33.392 31.823 -0.105 0.000 0.986 231 V HN 0.783 nan 8.190 nan 0.000 0.462 232 Q N 2.551 122.286 119.800 -0.109 0.000 2.286 232 Q HA 0.592 4.932 4.340 -0.000 0.000 0.257 232 Q C 0.662 176.609 176.000 -0.088 0.000 0.941 232 Q CA 1.486 57.225 55.803 -0.108 0.000 0.912 232 Q CB 1.162 29.859 28.738 -0.068 0.000 1.192 232 Q HN 1.140 nan 8.270 nan 0.000 0.410 233 G N 1.784 110.529 108.800 -0.092 0.000 2.512 233 G HA2 0.113 4.073 3.960 -0.000 0.000 0.240 233 G HA3 0.113 4.073 3.960 -0.000 0.000 0.240 233 G C 0.444 175.304 174.900 -0.065 0.000 1.246 233 G CA -0.398 44.664 45.100 -0.063 0.000 0.919 233 G HN 1.514 nan 8.290 nan 0.000 0.577 234 G N -0.362 108.410 108.800 -0.046 0.000 2.564 234 G HA2 0.370 4.330 3.960 -0.000 0.000 0.273 234 G HA3 0.370 4.330 3.960 -0.000 0.000 0.273 234 G C 0.008 174.887 174.900 -0.036 0.000 1.242 234 G CA 1.530 46.603 45.100 -0.044 0.000 0.951 234 G HN 2.913 nan 8.290 nan 0.000 0.564 235 D N -3.964 116.410 120.400 -0.044 0.000 3.103 235 D HA 0.424 5.064 4.640 -0.000 0.000 0.337 235 D C 0.736 177.024 176.300 -0.021 0.000 1.356 235 D CA 0.279 54.268 54.000 -0.020 0.000 0.951 235 D CB -0.180 40.612 40.800 -0.014 0.000 1.438 235 D HN 0.575 nan 8.370 nan 0.000 0.562 236 H N -0.287 118.711 119.070 -0.120 0.000 2.390 236 H HA 0.039 4.595 4.556 -0.000 0.000 0.298 236 H C 0.033 175.238 175.328 -0.205 0.000 1.106 236 H CA 1.562 57.511 56.048 -0.165 0.000 1.297 236 H CB 0.214 29.863 29.762 -0.188 0.000 1.375 236 H HN -0.018 nan 8.280 nan 0.000 0.509 237 K N 1.467 121.696 120.400 -0.284 0.000 2.363 237 K HA 0.092 4.412 4.320 -0.000 0.000 0.240 237 K C 1.036 177.540 176.600 -0.160 0.000 1.169 237 K CA -0.046 56.034 56.287 -0.346 0.000 1.131 237 K CB -0.212 31.978 32.500 -0.517 0.000 1.771 237 K HN 0.385 nan 8.250 nan 0.000 0.380 238 L N 0.922 122.090 121.223 -0.092 0.000 2.187 238 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 238 L C 2.387 179.294 176.870 0.061 0.000 1.100 238 L CA 1.177 55.979 54.840 -0.063 0.000 0.765 238 L CB -0.132 41.786 42.059 -0.234 0.000 0.904 238 L HN 0.465 nan 8.230 nan 0.000 0.437 239 Q N 0.063 119.944 119.800 0.135 0.000 2.488 239 Q HA -0.099 4.241 4.340 -0.000 0.000 0.211 239 Q C 1.678 177.651 176.000 -0.045 0.000 0.967 239 Q CA 1.240 57.072 55.803 0.049 0.000 0.926 239 Q CB 0.100 28.785 28.738 -0.087 0.000 0.992 239 Q HN 0.556 nan 8.270 nan 0.000 0.506 240 L N 0.564 121.747 121.223 -0.067 0.000 2.433 240 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 240 L C 2.249 179.110 176.870 -0.016 0.000 1.059 240 L CA 1.292 56.106 54.840 -0.043 0.000 0.835 240 L CB -0.100 41.954 42.059 -0.010 0.000 1.076 240 L HN 0.226 nan 8.230 nan 0.000 0.481 241 T N -3.592 110.948 114.554 -0.024 0.000 3.067 241 T HA 0.060 4.410 4.350 -0.000 0.000 0.257 241 T C 1.069 175.758 174.700 -0.018 0.000 1.105 241 T CA 0.409 62.500 62.100 -0.014 0.000 1.104 241 T CB 0.174 69.029 68.868 -0.021 0.000 0.925 241 T HN -0.057 nan 8.240 nan 0.000 0.498 242 K N 1.194 121.582 120.400 -0.021 0.000 3.278 242 K HA 0.297 4.616 4.320 -0.000 0.000 0.200 242 K C 0.738 177.333 176.600 -0.008 0.000 1.107 242 K CA -0.090 56.185 56.287 -0.019 0.000 0.923 242 K CB 0.517 32.996 32.500 -0.036 0.000 0.787 242 K HN 0.199 nan 8.250 nan 0.000 0.481 243 T N 0.845 115.394 114.554 -0.008 0.000 2.720 243 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 243 T C 1.503 176.200 174.700 -0.005 0.000 1.037 243 T CA 1.352 63.448 62.100 -0.006 0.000 1.144 243 T CB 0.188 69.044 68.868 -0.020 0.000 0.864 243 T HN 0.226 nan 8.240 nan 0.000 0.444 244 E N 0.903 121.101 120.200 -0.003 0.000 2.152 244 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 244 E C 2.266 178.884 176.600 0.030 0.000 0.983 244 E CA 0.830 57.234 56.400 0.005 0.000 0.818 244 E CB -0.165 29.533 29.700 -0.003 0.000 0.758 244 E HN 0.530 nan 8.360 nan 0.000 0.467 245 E N 0.291 120.506 120.200 0.025 0.000 2.047 245 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 245 E C 2.216 178.820 176.600 0.005 0.000 0.987 245 E CA 0.654 57.080 56.400 0.044 0.000 0.799 245 E CB -0.250 29.459 29.700 0.015 0.000 0.752 245 E HN -0.004 nan 8.360 nan 0.000 0.449 246 V N 0.906 120.807 119.914 -0.021 0.000 2.343 246 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 246 V C 2.193 178.228 176.094 -0.098 0.000 1.051 246 V CA 1.781 64.049 62.300 -0.054 0.000 1.036 246 V CB -0.805 31.034 31.823 0.027 0.000 0.654 246 V HN 0.349 nan 8.190 nan 0.000 0.451 247 A N -0.543 122.239 122.820 -0.064 0.000 1.972 247 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 247 A C 2.131 179.708 177.584 -0.010 0.000 1.169 247 A CA 2.318 54.306 52.037 -0.081 0.000 0.635 247 A CB -0.752 18.232 19.000 -0.027 0.000 0.810 247 A HN 0.742 nan 8.150 nan 0.000 0.446 248 H N -0.229 118.796 119.070 -0.075 0.000 2.403 248 H HA 0.097 4.653 4.556 -0.000 0.000 0.298 248 H C 1.669 176.943 175.328 -0.090 0.000 1.059 248 H CA 1.543 57.562 56.048 -0.049 0.000 1.363 248 H CB -0.308 29.438 29.762 -0.028 0.000 1.410 248 H HN 0.404 nan 8.280 nan 0.000 0.528 249 I N 0.119 120.473 120.570 -0.360 0.000 2.163 249 I HA -0.275 3.894 4.170 -0.000 0.000 0.243 249 I C 2.208 178.092 176.117 -0.388 0.000 1.085 249 I CA 1.143 62.103 61.300 -0.568 0.000 1.347 249 I CB -0.257 37.360 38.000 -0.639 0.000 1.044 249 I HN 0.252 nan 8.210 nan 0.000 0.408 250 L N 0.061 121.119 121.223 -0.275 0.000 2.191 250 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 250 L C 2.600 179.450 176.870 -0.034 0.000 1.103 250 L CA 1.014 55.722 54.840 -0.219 0.000 0.769 250 L CB -0.571 41.145 42.059 -0.571 0.000 0.908 250 L HN 0.319 nan 8.230 nan 0.000 0.438 251 Q N 0.748 120.550 119.800 0.004 0.000 2.079 251 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 251 Q C 1.956 178.006 176.000 0.084 0.000 0.974 251 Q CA 1.663 57.562 55.803 0.160 0.000 0.840 251 Q CB -0.037 28.830 28.738 0.216 0.000 0.898 251 Q HN 0.439 nan 8.270 nan 0.000 0.430 252 E N -0.915 119.266 120.200 -0.030 0.000 2.110 252 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 252 E C 1.928 178.523 176.600 -0.008 0.000 0.988 252 E CA 1.283 57.669 56.400 -0.023 0.000 0.804 252 E CB 0.080 29.760 29.700 -0.033 0.000 0.745 252 E HN 0.222 nan 8.360 nan 0.000 0.458 253 V N 1.398 121.319 119.914 0.012 0.000 2.343 253 V HA -0.271 3.848 4.120 -0.000 0.000 0.247 253 V C 2.362 178.505 176.094 0.080 0.000 1.051 253 V CA 1.831 64.189 62.300 0.096 0.000 1.036 253 V CB -0.734 31.193 31.823 0.173 0.000 0.654 253 V HN 0.294 nan 8.190 nan 0.000 0.451 254 A N -0.001 122.878 122.820 0.099 0.000 1.902 254 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 254 A C 1.996 179.594 177.584 0.023 0.000 1.181 254 A CA 2.059 54.125 52.037 0.049 0.000 0.623 254 A CB -0.642 18.422 19.000 0.106 0.000 0.818 254 A HN 0.526 nan 8.150 nan 0.000 0.443 255 D N 0.057 120.471 120.400 0.023 0.000 2.097 255 D HA -0.048 4.592 4.640 -0.000 0.000 0.195 255 D C 2.216 178.458 176.300 -0.097 0.000 0.989 255 D CA 1.638 55.632 54.000 -0.010 0.000 0.827 255 D CB -0.444 40.361 40.800 0.009 0.000 0.966 255 D HN 0.417 nan 8.370 nan 0.000 0.456 256 A N -0.735 121.951 122.820 -0.222 0.000 1.969 256 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 256 A C 1.269 178.510 177.584 -0.572 0.000 1.169 256 A CA 1.139 52.870 52.037 -0.511 0.000 0.635 256 A CB -0.446 18.021 19.000 -0.887 0.000 0.810 256 A HN 0.394 nan 8.150 nan 0.000 0.445 257 Y N -2.314 117.996 120.300 0.017 0.000 2.540 257 Y HA 0.522 5.072 4.550 -0.000 0.000 0.257 257 Y C 1.278 177.163 175.900 -0.026 0.000 1.090 257 Y CA -0.433 57.666 58.100 -0.002 0.000 1.242 257 Y CB -0.187 38.273 38.460 0.000 0.000 1.325 257 Y HN 0.369 nan 8.280 nan 0.000 0.544 258 A N 0.000 122.859 122.820 0.065 0.000 2.254 258 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 258 A CA 0.000 52.044 52.037 0.012 0.000 0.836 258 A CB 0.000 19.008 19.000 0.014 0.000 0.831 258 A HN 0.000 nan 8.150 nan 0.000 0.486