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 1ern_1_B DATA FIRST_RESID 10 DATA SEQUENCE KFESKAALLA AXXXEELLcF TERLEDLVcF WEEAASAGVG PGNYSFSYQL DATA SEQUENCE EDEPWKLcRL HQAPTARGAV RFWcSLPTAD TSSFVPLELR VTAASGAPRY DATA SEQUENCE HRVIHINEVV LLDAPVGLVA RLADESGHVV LRWLPPPETP MTSHIRYEVD DATA SEQUENCE VSAGXGAGSV QRVEILEGRT ECVLSNLRGR TRYTFAVRAR MAEPSFGGFW DATA SEQUENCE SAWSEPVSLL TPS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.571 176.600 -0.049 0.000 0.988 10 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 10 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 11 F N 3.199 123.045 119.950 -0.173 0.000 2.269 11 F HA -0.025 4.882 4.527 0.634 0.000 0.301 11 F C 1.541 177.183 175.800 -0.264 0.000 1.082 11 F CA 1.819 59.693 58.000 -0.210 0.000 1.360 11 F CB 0.289 39.065 39.000 -0.372 0.000 1.041 11 F HN 0.140 nan 8.300 nan 0.000 0.512 12 E N -0.154 120.015 120.200 -0.052 0.000 2.072 12 E HA -0.136 4.594 4.350 0.634 0.000 0.190 12 E C 2.504 178.982 176.600 -0.203 0.000 0.982 12 E CA 1.165 57.487 56.400 -0.130 0.000 0.803 12 E CB -0.798 28.858 29.700 -0.074 0.000 0.755 12 E HN 0.335 nan 8.360 nan 0.000 0.453 13 S N 0.486 116.087 115.700 -0.166 0.000 2.378 13 S HA -0.266 4.585 4.470 0.634 0.000 0.221 13 S C 1.773 176.227 174.600 -0.244 0.000 1.037 13 S CA 1.804 59.907 58.200 -0.162 0.000 1.069 13 S CB -0.159 62.966 63.200 -0.125 0.000 1.006 13 S HN 0.145 nan 8.310 nan 0.000 0.423 14 K N 0.967 121.159 120.400 -0.347 0.000 2.103 14 K HA -0.078 4.623 4.320 0.634 0.000 0.207 14 K C 2.440 178.753 176.600 -0.479 0.000 1.048 14 K CA 1.168 57.157 56.287 -0.498 0.000 0.930 14 K CB -0.497 31.509 32.500 -0.824 0.000 0.716 14 K HN 0.474 nan 8.250 nan 0.000 0.444 15 A N 1.886 124.376 122.820 -0.550 0.000 1.892 15 A HA -0.213 4.488 4.320 0.634 0.000 0.218 15 A C 2.427 179.857 177.584 -0.257 0.000 1.188 15 A CA 2.119 53.800 52.037 -0.593 0.000 0.631 15 A CB -0.857 17.616 19.000 -0.879 0.000 0.822 15 A HN 0.360 nan 8.150 nan 0.000 0.447 16 A N -0.524 122.168 122.820 -0.214 0.000 1.834 16 A HA -0.088 4.612 4.320 0.634 0.000 0.216 16 A C 1.992 179.524 177.584 -0.087 0.000 1.203 16 A CA 1.896 53.869 52.037 -0.106 0.000 0.621 16 A CB -0.967 17.974 19.000 -0.097 0.000 0.841 16 A HN 0.471 nan 8.150 nan 0.000 0.446 17 L N -0.492 120.652 121.223 -0.132 0.000 2.077 17 L HA -0.299 4.422 4.340 0.634 0.000 0.231 17 L C 2.622 179.407 176.870 -0.142 0.000 1.100 17 L CA 2.201 56.959 54.840 -0.136 0.000 0.819 17 L CB -0.912 41.036 42.059 -0.184 0.000 0.913 17 L HN 0.468 nan 8.230 nan 0.000 0.446 18 L N -1.755 119.374 121.223 -0.157 0.000 2.046 18 L HA -0.197 4.523 4.340 0.634 0.000 0.208 18 L C 2.509 179.334 176.870 -0.074 0.000 1.077 18 L CA 1.195 55.922 54.840 -0.189 0.000 0.747 18 L CB -0.801 41.204 42.059 -0.090 0.000 0.896 18 L HN 0.355 nan 8.230 nan 0.000 0.432 19 A N 0.314 123.171 122.820 0.062 0.000 2.186 19 A HA -0.011 4.690 4.320 0.634 0.000 0.219 19 A C 1.596 179.188 177.584 0.013 0.000 1.159 19 A CA 0.949 53.033 52.037 0.078 0.000 0.680 19 A CB -0.699 18.380 19.000 0.132 0.000 0.787 19 A HN 0.393 nan 8.150 nan 0.000 0.467 25 E N 1.445 121.645 120.200 0.001 0.000 2.394 25 E HA 0.422 5.153 4.350 0.634 0.000 0.266 25 E C -0.936 175.417 176.600 -0.412 0.000 1.065 25 E CA -1.134 55.212 56.400 -0.089 0.000 0.885 25 E CB 1.111 30.800 29.700 -0.020 0.000 1.659 25 E HN 0.235 nan 8.360 nan 0.000 0.462 26 L N 2.096 123.023 121.223 -0.493 0.000 2.295 26 L HA 0.386 5.106 4.340 0.634 0.000 0.288 26 L C -1.212 175.494 176.870 -0.274 0.000 1.079 26 L CA -0.538 54.037 54.840 -0.442 0.000 0.830 26 L CB 0.033 41.901 42.059 -0.319 0.000 1.200 26 L HN 0.365 nan 8.230 nan 0.000 0.438 27 L N 5.326 126.265 121.223 -0.473 0.000 2.272 27 L HA 0.453 5.173 4.340 0.634 0.000 0.289 27 L C -0.483 176.244 176.870 -0.239 0.000 1.032 27 L CA -0.506 54.071 54.840 -0.439 0.000 0.810 27 L CB 1.455 43.084 42.059 -0.716 0.000 1.205 27 L HN 0.633 nan 8.230 nan 0.000 0.422 28 c N 2.804 121.413 118.600 0.015 0.000 2.595 28 c HA 0.881 5.831 4.570 0.634 0.000 0.338 28 c C -0.449 173.788 174.090 0.244 0.000 1.219 28 c CA -0.745 55.638 56.329 0.091 0.000 1.811 28 c CB 1.566 44.127 42.510 0.085 0.000 2.313 28 c HN 0.717 nan 8.230 nan 0.000 0.499 29 F N -1.106 118.924 119.950 0.134 0.000 2.725 29 F HA 0.627 5.529 4.527 0.626 0.000 0.309 29 F C -0.975 174.866 175.800 0.068 0.000 1.132 29 F CA -0.695 57.381 58.000 0.125 0.000 0.957 29 F CB 0.968 40.044 39.000 0.127 0.000 1.286 29 F HN 0.471 nan 8.300 nan 0.000 0.440 30 T N 1.436 116.202 114.554 0.353 0.000 2.812 30 T HA 0.379 5.109 4.350 0.634 0.000 0.282 30 T C 0.228 175.066 174.700 0.231 0.000 0.990 30 T CA -0.207 62.012 62.100 0.198 0.000 0.960 30 T CB 1.344 70.247 68.868 0.059 0.000 0.948 30 T HN 0.850 nan 8.240 nan 0.000 0.438 31 E N 2.816 123.155 120.200 0.232 0.000 2.051 31 E HA 0.074 4.805 4.350 0.634 0.000 0.189 31 E C 0.327 176.959 176.600 0.053 0.000 0.979 31 E CA 0.586 57.074 56.400 0.146 0.000 0.803 31 E CB 0.275 30.073 29.700 0.163 0.000 0.761 31 E HN 0.343 nan 8.360 nan 0.000 0.451 32 R N 0.643 121.168 120.500 0.042 0.000 2.599 32 R HA 0.240 4.961 4.340 0.634 0.000 0.295 32 R C -0.017 176.285 176.300 0.003 0.000 0.963 32 R CA -0.648 55.458 56.100 0.010 0.000 0.883 32 R CB 0.855 31.165 30.300 0.017 0.000 1.171 32 R HN -0.002 nan 8.270 nan 0.000 0.450 33 L N 1.892 123.099 121.223 -0.028 0.000 3.249 33 L HA -0.124 4.596 4.340 0.634 0.000 0.268 33 L C 0.807 177.723 176.870 0.076 0.000 1.158 33 L CA 1.379 56.237 54.840 0.031 0.000 0.905 33 L CB -1.054 41.040 42.059 0.058 0.000 1.211 33 L HN 0.654 nan 8.230 nan 0.000 0.435 34 E N -1.357 118.859 120.200 0.026 0.000 3.428 34 E HA 0.328 5.058 4.350 0.634 0.000 0.191 34 E C -0.760 175.846 176.600 0.010 0.000 0.980 34 E CA -0.364 56.038 56.400 0.004 0.000 1.305 34 E CB 0.159 29.843 29.700 -0.026 0.000 1.105 34 E HN 0.486 nan 8.360 nan 0.000 0.455 35 D N -0.017 120.396 120.400 0.021 0.000 2.665 35 D HA 0.605 5.625 4.640 0.634 0.000 0.287 35 D C -1.291 175.004 176.300 -0.008 0.000 1.266 35 D CA -0.896 53.108 54.000 0.007 0.000 0.830 35 D CB 1.710 42.520 40.800 0.018 0.000 1.356 35 D HN 0.040 nan 8.370 nan 0.000 0.437 36 L N 0.388 121.585 121.223 -0.045 0.000 2.751 36 L HA 0.593 5.314 4.340 0.634 0.000 0.261 36 L C -1.886 174.910 176.870 -0.123 0.000 0.927 36 L CA -0.596 54.192 54.840 -0.086 0.000 0.968 36 L CB 1.757 43.783 42.059 -0.054 0.000 1.432 36 L HN 0.822 nan 8.230 nan 0.000 0.439 37 V N 1.456 121.218 119.914 -0.253 0.000 2.656 37 V HA 0.921 5.421 4.120 0.634 0.000 0.307 37 V C -0.412 175.630 176.094 -0.087 0.000 1.051 37 V CA -0.518 61.686 62.300 -0.159 0.000 0.893 37 V CB 1.422 33.133 31.823 -0.187 0.000 0.999 37 V HN 0.883 nan 8.190 nan 0.000 0.426 38 c N 4.853 123.519 118.600 0.110 0.000 2.779 38 c HA 1.041 5.992 4.570 0.634 0.000 0.314 38 c C -0.500 173.842 174.090 0.421 0.000 1.231 38 c CA -0.578 55.867 56.329 0.194 0.000 1.652 38 c CB 1.057 43.688 42.510 0.202 0.000 2.198 38 c HN 1.261 nan 8.230 nan 0.000 0.483 39 F N -0.106 120.005 119.950 0.268 0.000 2.842 39 F HA 0.796 5.702 4.527 0.632 0.000 0.319 39 F C -1.559 174.445 175.800 0.340 0.000 1.159 39 F CA -1.208 56.987 58.000 0.325 0.000 0.902 39 F CB 0.374 39.556 39.000 0.304 0.000 1.311 39 F HN 0.809 nan 8.300 nan 0.000 0.453 40 W N 0.478 121.864 121.300 0.143 0.000 3.038 40 W HA 0.882 5.921 4.660 0.631 0.000 0.347 40 W C -2.231 174.465 176.519 0.294 0.000 1.219 40 W CA -0.963 56.336 57.345 -0.077 0.000 1.142 40 W CB 1.410 30.655 29.460 -0.357 0.000 1.484 40 W HN 0.779 nan 8.180 nan 0.000 0.586 41 E N 1.038 121.420 120.200 0.303 0.000 2.340 41 E HA 0.429 5.159 4.350 0.634 0.000 0.273 41 E C -1.092 175.714 176.600 0.344 0.000 0.891 41 E CA -0.992 55.538 56.400 0.218 0.000 0.757 41 E CB 2.999 32.836 29.700 0.227 0.000 1.231 41 E HN 0.500 nan 8.360 nan 0.000 0.439 42 E N 0.320 120.693 120.200 0.288 0.000 2.437 42 E HA 0.658 5.389 4.350 0.634 0.000 0.280 42 E C -1.350 175.394 176.600 0.241 0.000 1.044 42 E CA -1.212 55.383 56.400 0.324 0.000 0.826 42 E CB 0.965 30.940 29.700 0.457 0.000 1.358 42 E HN 0.443 nan 8.360 nan 0.000 0.459 43 A N 0.908 123.854 122.820 0.209 0.000 2.498 43 A HA 0.521 5.221 4.320 0.634 0.000 0.239 43 A C 0.490 178.179 177.584 0.174 0.000 1.068 43 A CA 0.295 52.428 52.037 0.160 0.000 0.766 43 A CB 0.041 19.120 19.000 0.132 0.000 1.003 43 A HN 0.765 nan 8.150 nan 0.000 0.497 44 A N 1.895 124.792 122.820 0.129 0.000 2.520 44 A HA 0.475 5.175 4.320 0.634 0.000 0.245 44 A C 0.618 178.280 177.584 0.129 0.000 1.072 44 A CA 0.827 52.937 52.037 0.122 0.000 0.761 44 A CB -0.123 18.922 19.000 0.075 0.000 1.004 44 A HN 1.628 nan 8.150 nan 0.000 0.499 45 S N 2.065 117.857 115.700 0.154 0.000 2.779 45 S HA 0.565 5.415 4.470 0.634 0.000 0.293 45 S C 0.003 174.672 174.600 0.116 0.000 1.150 45 S CA -0.032 58.248 58.200 0.134 0.000 1.057 45 S CB 0.476 63.773 63.200 0.162 0.000 1.021 45 S HN 1.874 nan 8.310 nan 0.000 0.485 46 A N 3.026 125.895 122.820 0.082 0.000 2.587 46 A HA 0.452 5.153 4.320 0.634 0.000 0.235 46 A C 1.624 179.248 177.584 0.066 0.000 1.044 46 A CA 0.881 52.957 52.037 0.066 0.000 0.754 46 A CB -1.002 18.026 19.000 0.048 0.000 0.968 46 A HN 2.351 nan 8.150 nan 0.000 0.509 47 G N 0.627 109.464 108.800 0.062 0.000 2.234 47 G HA2 -0.184 4.156 3.960 0.634 0.000 0.260 47 G HA3 -0.184 4.156 3.960 0.634 0.000 0.260 47 G C 0.228 175.171 174.900 0.071 0.000 0.987 47 G CA 0.259 45.391 45.100 0.053 0.000 0.625 47 G HN 1.617 nan 8.290 nan 0.000 0.532 48 V N 1.530 121.515 119.914 0.119 0.000 2.348 48 V HA 0.720 5.221 4.120 0.634 0.000 0.270 48 V C 0.938 177.211 176.094 0.299 0.000 1.037 48 V CA 0.305 62.718 62.300 0.188 0.000 0.872 48 V CB 0.894 32.873 31.823 0.261 0.000 1.002 48 V HN 0.808 nan 8.190 nan 0.000 0.464 49 G N 5.060 114.033 108.800 0.289 0.000 3.042 49 G HA2 0.597 4.937 3.960 0.634 0.000 0.278 49 G HA3 0.597 4.937 3.960 0.634 0.000 0.278 49 G C -1.956 173.276 174.900 0.553 0.000 1.371 49 G CA -1.033 44.279 45.100 0.353 0.000 1.009 49 G HN 0.413 nan 8.290 nan 0.000 0.523 50 P HA -0.027 nan 4.420 nan 0.000 0.225 50 P C 1.470 178.930 177.300 0.267 0.000 1.148 50 P CA 1.301 64.702 63.100 0.503 0.000 0.779 50 P CB 0.148 31.977 31.700 0.216 0.000 0.780 51 G N 0.032 108.927 108.800 0.157 0.000 2.744 51 G HA2 -0.112 4.228 3.960 0.634 0.000 0.211 51 G HA3 -0.112 4.228 3.960 0.634 0.000 0.211 51 G C 1.288 176.197 174.900 0.015 0.000 1.143 51 G CA 0.000 45.142 45.100 0.069 0.000 0.788 51 G HN 0.243 nan 8.290 nan 0.000 0.534 52 N N -0.361 118.322 118.700 -0.028 0.000 2.336 52 N HA 0.136 5.257 4.740 0.634 0.000 0.189 52 N C -0.868 174.300 175.510 -0.569 0.000 1.113 52 N CA 0.243 53.119 53.050 -0.290 0.000 0.858 52 N CB 0.454 38.711 38.487 -0.384 0.000 0.970 52 N HN 0.328 nan 8.380 nan 0.000 0.471 53 Y N -0.711 119.605 120.300 0.027 0.000 2.553 53 Y HA 0.395 5.327 4.550 0.635 0.000 0.347 53 Y C -0.071 175.877 175.900 0.080 0.000 1.019 53 Y CA -0.909 57.212 58.100 0.036 0.000 1.032 53 Y CB 1.738 40.251 38.460 0.089 0.000 1.284 53 Y HN -0.340 nan 8.280 nan 0.000 0.466 54 S N 1.964 117.802 115.700 0.229 0.000 2.519 54 S HA 0.455 5.305 4.470 0.634 0.000 0.309 54 S C -1.665 173.067 174.600 0.219 0.000 1.100 54 S CA -0.572 57.734 58.200 0.177 0.000 1.059 54 S CB 0.437 63.673 63.200 0.061 0.000 1.008 54 S HN 0.467 nan 8.310 nan 0.000 0.478 55 F N 4.426 124.477 119.950 0.168 0.000 2.332 55 F HA 0.491 5.396 4.527 0.630 0.000 0.368 55 F C 0.378 176.325 175.800 0.245 0.000 1.110 55 F CA -0.419 57.708 58.000 0.211 0.000 1.087 55 F CB 0.563 39.723 39.000 0.266 0.000 1.235 55 F HN 0.525 nan 8.300 nan 0.000 0.470 56 S N 5.519 121.224 115.700 0.008 0.000 2.621 56 S HA 0.838 5.689 4.470 0.634 0.000 0.302 56 S C -1.188 173.613 174.600 0.334 0.000 1.093 56 S CA -0.492 57.827 58.200 0.198 0.000 1.017 56 S CB 2.008 65.302 63.200 0.155 0.000 1.077 56 S HN 0.722 nan 8.310 nan 0.000 0.517 57 Y N -1.509 118.976 120.300 0.308 0.000 2.624 57 Y HA 0.756 5.688 4.550 0.636 0.000 0.334 57 Y C -1.276 174.391 175.900 -0.387 0.000 1.155 57 Y CA -0.969 57.141 58.100 0.018 0.000 1.046 57 Y CB 1.126 39.643 38.460 0.096 0.000 1.316 57 Y HN 0.777 nan 8.280 nan 0.000 0.457 58 Q N 3.527 122.928 119.800 -0.664 0.000 2.340 58 Q HA 0.752 5.472 4.340 0.634 0.000 0.276 58 Q C -2.064 173.700 176.000 -0.394 0.000 1.048 58 Q CA -0.791 54.502 55.803 -0.850 0.000 0.832 58 Q CB 2.952 30.532 28.738 -1.930 0.000 1.373 58 Q HN 1.138 nan 8.270 nan 0.000 0.409 59 L N -0.354 120.728 121.223 -0.234 0.000 2.622 59 L HA 0.666 5.386 4.340 0.634 0.000 0.258 59 L C -0.195 176.618 176.870 -0.096 0.000 0.996 59 L CA -0.842 53.924 54.840 -0.123 0.000 0.858 59 L CB 1.853 43.892 42.059 -0.032 0.000 1.449 59 L HN 0.743 nan 8.230 nan 0.000 0.411 60 E N 0.542 120.703 120.200 -0.065 0.000 3.303 60 E HA -0.252 4.478 4.350 0.634 0.000 0.309 60 E C -0.330 176.237 176.600 -0.055 0.000 1.470 60 E CA 1.603 57.978 56.400 -0.042 0.000 1.869 60 E CB -0.842 28.842 29.700 -0.027 0.000 1.914 60 E HN 1.002 nan 8.360 nan 0.000 0.498 61 D N 1.716 122.091 120.400 -0.042 0.000 2.363 61 D HA 0.045 5.066 4.640 0.634 0.000 0.214 61 D C -0.097 176.171 176.300 -0.053 0.000 1.093 61 D CA 0.119 54.096 54.000 -0.039 0.000 0.837 61 D CB 0.172 40.960 40.800 -0.019 0.000 0.948 61 D HN 0.136 nan 8.370 nan 0.000 0.507 62 E N 2.940 123.096 120.200 -0.074 0.000 2.465 62 E HA 0.026 4.756 4.350 0.634 0.000 0.260 62 E C -2.000 174.521 176.600 -0.132 0.000 0.980 62 E CA -0.952 55.395 56.400 -0.088 0.000 0.927 62 E CB 0.492 30.138 29.700 -0.091 0.000 0.934 62 E HN 0.196 nan 8.360 nan 0.000 0.459 63 P HA 0.020 nan 4.420 nan 0.000 0.274 63 P C -0.409 176.838 177.300 -0.088 0.000 1.231 63 P CA -0.412 62.669 63.100 -0.032 0.000 0.790 63 P CB 0.475 32.184 31.700 0.015 0.000 0.951 64 W N 1.973 123.206 121.300 -0.111 0.000 2.293 64 W HA 0.155 5.199 4.660 0.640 0.000 0.342 64 W C 1.216 177.594 176.519 -0.235 0.000 1.274 64 W CA 0.729 57.968 57.345 -0.177 0.000 1.290 64 W CB 0.050 29.429 29.460 -0.135 0.000 1.176 64 W HN 0.342 nan 8.180 nan 0.000 0.570 65 K N 1.761 122.024 120.400 -0.228 0.000 2.512 65 K HA 0.602 5.303 4.320 0.634 0.000 0.263 65 K C -1.514 174.921 176.600 -0.275 0.000 0.966 65 K CA -0.931 55.189 56.287 -0.279 0.000 0.851 65 K CB 1.275 33.541 32.500 -0.390 0.000 1.395 65 K HN 0.273 nan 8.250 nan 0.000 0.440 66 L N 1.276 122.483 121.223 -0.027 0.000 2.387 66 L HA 0.524 5.245 4.340 0.634 0.000 0.266 66 L C -0.460 176.599 176.870 0.315 0.000 1.059 66 L CA -0.373 54.564 54.840 0.161 0.000 0.801 66 L CB 1.582 43.724 42.059 0.138 0.000 1.223 66 L HN 0.713 nan 8.230 nan 0.000 0.456 67 c N 1.216 120.084 118.600 0.446 0.000 2.507 67 c HA 0.525 5.475 4.570 0.634 0.000 0.319 67 c C 0.029 174.217 174.090 0.162 0.000 1.208 67 c CA -1.005 55.538 56.329 0.357 0.000 1.619 67 c CB 1.157 43.898 42.510 0.385 0.000 2.230 67 c HN 0.756 nan 8.230 nan 0.000 0.492 68 R N 4.421 124.947 120.500 0.042 0.000 2.399 68 R HA 0.273 4.993 4.340 0.634 0.000 0.324 68 R C -0.422 175.701 176.300 -0.294 0.000 1.030 68 R CA 0.158 56.190 56.100 -0.114 0.000 0.984 68 R CB 0.174 30.391 30.300 -0.138 0.000 0.961 68 R HN 0.633 nan 8.270 nan 0.000 0.433 69 L N 3.722 124.798 121.223 -0.246 0.000 2.436 69 L HA 0.246 4.967 4.340 0.634 0.000 0.265 69 L C 0.688 177.137 176.870 -0.702 0.000 1.168 69 L CA -0.064 54.617 54.840 -0.264 0.000 0.815 69 L CB 0.526 42.648 42.059 0.105 0.000 1.109 69 L HN 0.492 nan 8.230 nan 0.000 0.462 70 H N 1.559 120.284 119.070 -0.575 0.000 2.821 70 H HA 0.373 5.309 4.556 0.634 0.000 0.373 70 H C -1.259 173.765 175.328 -0.505 0.000 1.165 70 H CA -0.658 54.966 56.048 -0.707 0.000 1.154 70 H CB 2.597 31.439 29.762 -1.533 0.000 1.765 70 H HN 0.492 nan 8.280 nan 0.000 0.549 71 Q N 1.031 120.683 119.800 -0.247 0.000 2.356 71 Q HA 0.685 5.405 4.340 0.634 0.000 0.270 71 Q C -1.828 174.073 176.000 -0.165 0.000 1.058 71 Q CA -0.905 54.649 55.803 -0.414 0.000 0.802 71 Q CB 2.377 30.828 28.738 -0.478 0.000 1.303 71 Q HN 0.797 nan 8.270 nan 0.000 0.444 72 A N 3.889 126.610 122.820 -0.165 0.000 2.594 72 A HA 0.742 5.443 4.320 0.634 0.000 0.295 72 A C -2.846 174.678 177.584 -0.100 0.000 1.071 72 A CA -1.205 50.796 52.037 -0.060 0.000 0.685 72 A CB 1.826 20.853 19.000 0.045 0.000 1.285 72 A HN 0.606 nan 8.150 nan 0.000 0.405 73 P HA 0.329 nan 4.420 nan 0.000 0.279 73 P C 0.219 177.491 177.300 -0.046 0.000 1.239 73 P CA 0.267 63.334 63.100 -0.055 0.000 0.789 73 P CB 1.323 33.001 31.700 -0.037 0.000 0.933 74 T N -0.801 113.732 114.554 -0.036 0.000 2.924 74 T HA 0.506 5.236 4.350 0.634 0.000 0.301 74 T C 1.169 175.856 174.700 -0.022 0.000 1.120 74 T CA -0.092 61.989 62.100 -0.031 0.000 0.940 74 T CB 0.041 68.901 68.868 -0.013 0.000 1.591 74 T HN 0.301 nan 8.240 nan 0.000 0.578 75 A N -0.586 122.223 122.820 -0.018 0.000 2.308 75 A HA 0.370 5.071 4.320 0.634 0.000 0.217 75 A C 1.618 179.201 177.584 -0.002 0.000 1.216 75 A CA -0.372 51.658 52.037 -0.012 0.000 0.864 75 A CB -0.320 18.670 19.000 -0.016 0.000 0.902 75 A HN 0.736 nan 8.150 nan 0.000 0.499 76 R N -1.647 118.856 120.500 0.006 0.000 2.616 76 R HA 0.337 5.058 4.340 0.634 0.000 0.427 76 R C 1.136 177.450 176.300 0.023 0.000 1.030 76 R CA 0.494 56.603 56.100 0.015 0.000 1.133 76 R CB 0.598 30.911 30.300 0.021 0.000 1.444 76 R HN 0.511 nan 8.270 nan 0.000 0.578 77 G N 1.036 109.847 108.800 0.019 0.000 2.454 77 G HA2 -0.359 3.982 3.960 0.634 0.000 0.225 77 G HA3 -0.359 3.982 3.960 0.634 0.000 0.225 77 G C 0.474 175.395 174.900 0.036 0.000 1.138 77 G CA -0.124 44.992 45.100 0.026 0.000 0.667 77 G HN 0.518 nan 8.290 nan 0.000 0.512 78 A N 0.393 123.241 122.820 0.047 0.000 2.406 78 A HA 0.657 5.357 4.320 0.634 0.000 0.243 78 A C 0.791 178.397 177.584 0.035 0.000 1.082 78 A CA 0.743 52.820 52.037 0.067 0.000 0.786 78 A CB 0.514 19.567 19.000 0.088 0.000 1.029 78 A HN 2.021 nan 8.150 nan 0.000 0.495 79 V N -0.363 119.572 119.914 0.034 0.000 2.667 79 V HA 0.787 5.288 4.120 0.634 0.000 0.308 79 V C -0.048 175.965 176.094 -0.135 0.000 1.048 79 V CA -1.035 61.219 62.300 -0.078 0.000 0.928 79 V CB 1.480 33.218 31.823 -0.140 0.000 1.004 79 V HN 0.970 nan 8.190 nan 0.000 0.444 80 R N 2.775 123.139 120.500 -0.226 0.000 2.338 80 R HA 0.621 5.341 4.340 0.634 0.000 0.317 80 R C -1.811 174.265 176.300 -0.373 0.000 0.968 80 R CA -0.554 55.443 56.100 -0.172 0.000 0.849 80 R CB 1.218 31.502 30.300 -0.027 0.000 1.128 80 R HN 0.745 nan 8.270 nan 0.000 0.448 81 F N 5.255 124.912 119.950 -0.488 0.000 2.427 81 F HA 0.494 5.400 4.527 0.633 0.000 0.346 81 F C -0.245 175.439 175.800 -0.193 0.000 1.120 81 F CA -0.334 57.307 58.000 -0.599 0.000 1.033 81 F CB 1.165 39.278 39.000 -1.479 0.000 1.126 81 F HN 0.411 nan 8.300 nan 0.000 0.462 82 W N 2.994 124.300 121.300 0.010 0.000 3.032 82 W HA 0.663 5.702 4.660 0.632 0.000 0.335 82 W C -1.851 174.680 176.519 0.021 0.000 1.154 82 W CA -1.963 55.437 57.345 0.091 0.000 1.204 82 W CB 0.784 30.300 29.460 0.092 0.000 1.416 82 W HN 0.703 nan 8.180 nan 0.000 0.521 83 c N 2.271 120.902 118.600 0.052 0.000 2.507 83 c HA 0.791 5.741 4.570 0.634 0.000 0.319 83 c C -0.462 173.650 174.090 0.037 0.000 1.208 83 c CA -0.227 55.973 56.329 -0.215 0.000 1.619 83 c CB 1.490 43.458 42.510 -0.903 0.000 2.230 83 c HN 0.682 nan 8.230 nan 0.000 0.492 84 S N 4.680 120.408 115.700 0.046 0.000 2.707 84 S HA 0.659 5.510 4.470 0.634 0.000 0.312 84 S C -0.833 173.762 174.600 -0.008 0.000 1.116 84 S CA -0.461 57.794 58.200 0.092 0.000 1.078 84 S CB 0.125 63.453 63.200 0.213 0.000 0.997 84 S HN 0.681 nan 8.310 nan 0.000 0.477 85 L N 5.678 126.856 121.223 -0.075 0.000 2.461 85 L HA 0.387 5.107 4.340 0.634 0.000 0.272 85 L C -1.943 174.903 176.870 -0.040 0.000 1.197 85 L CA -1.157 53.609 54.840 -0.123 0.000 0.836 85 L CB -0.485 41.423 42.059 -0.251 0.000 1.105 85 L HN 0.441 nan 8.230 nan 0.000 0.477 86 P HA 0.047 nan 4.420 nan 0.000 0.268 86 P C 0.764 178.072 177.300 0.014 0.000 1.208 86 P CA -0.123 62.996 63.100 0.032 0.000 0.777 86 P CB 0.422 32.166 31.700 0.074 0.000 0.875 87 T N -0.579 113.985 114.554 0.017 0.000 2.803 87 T HA -0.251 4.480 4.350 0.634 0.000 0.269 87 T C 1.696 176.401 174.700 0.008 0.000 1.052 87 T CA 1.339 63.444 62.100 0.008 0.000 1.136 87 T CB -1.063 67.811 68.868 0.010 0.000 0.864 87 T HN 0.345 nan 8.240 nan 0.000 0.467 88 A N 2.032 124.865 122.820 0.021 0.000 1.972 88 A HA -0.085 4.615 4.320 0.634 0.000 0.219 88 A C 2.077 179.678 177.584 0.029 0.000 1.169 88 A CA 1.597 53.649 52.037 0.025 0.000 0.635 88 A CB -0.488 18.535 19.000 0.038 0.000 0.810 88 A HN 0.570 nan 8.150 nan 0.000 0.446 89 D N -0.845 119.577 120.400 0.036 0.000 2.349 89 D HA 0.022 5.042 4.640 0.634 0.000 0.214 89 D C 0.738 177.036 176.300 -0.004 0.000 1.063 89 D CA 1.211 55.234 54.000 0.039 0.000 0.847 89 D CB 0.125 40.974 40.800 0.081 0.000 0.933 89 D HN 0.573 nan 8.370 nan 0.000 0.513 90 T N -1.802 112.747 114.554 -0.009 0.000 3.293 90 T HA 0.133 4.864 4.350 0.634 0.000 0.276 90 T C 0.816 175.509 174.700 -0.012 0.000 1.003 90 T CA -0.519 61.576 62.100 -0.008 0.000 0.916 90 T CB -0.191 68.669 68.868 -0.013 0.000 1.134 90 T HN -0.099 nan 8.240 nan 0.000 0.530 91 S N -0.177 115.507 115.700 -0.026 0.000 2.562 91 S HA 0.617 5.468 4.470 0.634 0.000 0.246 91 S C -0.013 174.521 174.600 -0.110 0.000 1.056 91 S CA -0.536 57.626 58.200 -0.064 0.000 1.042 91 S CB -0.021 63.150 63.200 -0.049 0.000 0.822 91 S HN 0.293 nan 8.310 nan 0.000 0.465 92 S N -0.004 115.638 115.700 -0.095 0.000 2.567 92 S HA 0.506 5.356 4.470 0.634 0.000 0.270 92 S C -0.929 173.711 174.600 0.066 0.000 1.152 92 S CA -0.641 57.489 58.200 -0.117 0.000 0.835 92 S CB 0.626 63.800 63.200 -0.042 0.000 1.115 92 S HN 0.179 nan 8.310 nan 0.000 0.459 93 F N 1.670 121.642 119.950 0.037 0.000 2.732 93 F HA 0.169 5.030 4.527 0.558 0.000 0.303 93 F C 1.248 177.126 175.800 0.131 0.000 1.110 93 F CA -0.855 57.197 58.000 0.087 0.000 1.355 93 F CB -0.735 38.334 39.000 0.114 0.000 1.081 93 F HN 0.429 nan 8.300 nan 0.000 0.565 94 V N -0.512 119.529 119.914 0.212 0.000 3.032 94 V HA 0.120 4.620 4.120 0.634 0.000 0.307 94 V C -2.210 173.841 176.094 -0.072 0.000 1.097 94 V CA -1.914 60.444 62.300 0.096 0.000 1.191 94 V CB -0.342 31.506 31.823 0.041 0.000 0.964 94 V HN -0.077 nan 8.190 nan 0.000 0.494 95 P HA 0.358 nan 4.420 nan 0.000 0.266 95 P C -0.939 176.241 177.300 -0.201 0.000 1.195 95 P CA 0.066 62.916 63.100 -0.416 0.000 0.768 95 P CB 0.360 31.895 31.700 -0.275 0.000 0.838 96 L N 2.508 123.624 121.223 -0.179 0.000 2.381 96 L HA 0.363 5.083 4.340 0.634 0.000 0.274 96 L C 0.310 177.153 176.870 -0.045 0.000 0.988 96 L CA -0.178 54.612 54.840 -0.083 0.000 0.824 96 L CB 1.850 43.885 42.059 -0.039 0.000 1.263 96 L HN 0.306 nan 8.230 nan 0.000 0.410 97 E N 3.913 124.083 120.200 -0.050 0.000 2.081 97 E HA 0.475 5.206 4.350 0.634 0.000 0.276 97 E C -1.090 175.586 176.600 0.126 0.000 0.950 97 E CA -0.412 56.017 56.400 0.048 0.000 0.776 97 E CB 0.704 30.450 29.700 0.076 0.000 1.094 97 E HN 0.494 nan 8.360 nan 0.000 0.402 98 L N 3.776 125.100 121.223 0.167 0.000 2.431 98 L HA 0.622 5.343 4.340 0.634 0.000 0.260 98 L C 0.298 177.234 176.870 0.111 0.000 1.098 98 L CA -0.857 54.045 54.840 0.103 0.000 0.800 98 L CB 1.161 43.258 42.059 0.065 0.000 1.210 98 L HN 0.513 nan 8.230 nan 0.000 0.465 99 R N 0.539 120.938 120.500 -0.167 0.000 2.725 99 R HA 0.403 5.123 4.340 0.634 0.000 0.276 99 R C -2.137 173.958 176.300 -0.341 0.000 1.189 99 R CA -0.368 55.631 56.100 -0.168 0.000 1.083 99 R CB 1.787 32.002 30.300 -0.142 0.000 1.262 99 R HN 0.387 nan 8.270 nan 0.000 0.415 100 V N 3.442 123.204 119.914 -0.254 0.000 2.398 100 V HA 0.559 5.060 4.120 0.634 0.000 0.286 100 V C -0.084 175.887 176.094 -0.205 0.000 1.026 100 V CA -0.335 61.821 62.300 -0.240 0.000 0.868 100 V CB 1.866 33.523 31.823 -0.276 0.000 0.982 100 V HN 0.761 nan 8.190 nan 0.000 0.443 101 T N 3.355 117.839 114.554 -0.117 0.000 2.893 101 T HA 0.720 5.451 4.350 0.634 0.000 0.291 101 T C 0.092 174.801 174.700 0.016 0.000 1.028 101 T CA -0.300 61.742 62.100 -0.096 0.000 0.995 101 T CB 1.915 70.709 68.868 -0.123 0.000 1.051 101 T HN 0.914 nan 8.240 nan 0.000 0.470 102 A N 1.227 124.033 122.820 -0.024 0.000 2.366 102 A HA 0.676 5.376 4.320 0.634 0.000 0.249 102 A C 1.719 179.226 177.584 -0.130 0.000 1.084 102 A CA 0.069 52.046 52.037 -0.099 0.000 0.794 102 A CB -0.262 18.654 19.000 -0.139 0.000 1.034 102 A HN 1.086 nan 8.150 nan 0.000 0.491 103 A N 0.885 123.588 122.820 -0.194 0.000 1.978 103 A HA -0.119 4.582 4.320 0.634 0.000 0.220 103 A C 2.325 179.845 177.584 -0.106 0.000 1.170 103 A CA 2.482 54.444 52.037 -0.126 0.000 0.636 103 A CB -1.155 17.764 19.000 -0.135 0.000 0.810 103 A HN 1.757 nan 8.150 nan 0.000 0.448 104 S N -1.850 113.779 115.700 -0.118 0.000 2.469 104 S HA 0.245 5.096 4.470 0.634 0.000 0.238 104 S C 1.592 176.138 174.600 -0.090 0.000 0.998 104 S CA 1.412 59.555 58.200 -0.094 0.000 0.957 104 S CB -0.502 62.644 63.200 -0.091 0.000 0.764 104 S HN 1.995 nan 8.310 nan 0.000 0.514 105 G N 0.390 109.131 108.800 -0.099 0.000 2.179 105 G HA2 -0.037 4.303 3.960 0.634 0.000 0.220 105 G HA3 -0.037 4.303 3.960 0.634 0.000 0.220 105 G C 0.169 175.001 174.900 -0.113 0.000 0.990 105 G CA -0.129 44.908 45.100 -0.105 0.000 0.646 105 G HN 1.357 nan 8.290 nan 0.000 0.517 106 A N 2.204 124.960 122.820 -0.106 0.000 2.404 106 A HA 0.643 5.344 4.320 0.634 0.000 0.273 106 A C -1.112 176.394 177.584 -0.131 0.000 1.144 106 A CA -0.652 51.320 52.037 -0.109 0.000 0.806 106 A CB 0.224 19.168 19.000 -0.093 0.000 1.080 106 A HN 0.294 nan 8.150 nan 0.000 0.509 107 P HA 0.088 nan 4.420 nan 0.000 0.266 107 P C -0.097 177.052 177.300 -0.252 0.000 1.195 107 P CA 0.072 63.057 63.100 -0.192 0.000 0.768 107 P CB 1.062 32.658 31.700 -0.174 0.000 0.838 108 R N 1.682 121.962 120.500 -0.366 0.000 2.320 108 R HA 0.212 4.932 4.340 0.634 0.000 0.193 108 R C 0.038 175.706 176.300 -1.054 0.000 0.885 108 R CA 0.837 56.513 56.100 -0.707 0.000 1.085 108 R CB 0.177 30.007 30.300 -0.783 0.000 1.253 108 R HN 0.516 nan 8.270 nan 0.000 0.636 109 Y N -0.646 119.510 120.300 -0.240 0.000 2.534 109 Y HA 0.489 5.421 4.550 0.635 0.000 0.345 109 Y C -0.620 175.248 175.900 -0.053 0.000 1.031 109 Y CA -0.937 57.065 58.100 -0.163 0.000 1.022 109 Y CB 1.943 40.261 38.460 -0.236 0.000 1.292 109 Y HN -0.023 nan 8.280 nan 0.000 0.459 110 H N 2.895 121.999 119.070 0.057 0.000 2.966 110 H HA 0.738 5.675 4.556 0.635 0.000 0.347 110 H C -1.312 174.043 175.328 0.045 0.000 1.048 110 H CA -0.982 55.079 56.048 0.022 0.000 1.295 110 H CB 1.577 31.335 29.762 -0.007 0.000 1.744 110 H HN 0.895 nan 8.280 nan 0.000 0.513 111 R N 2.765 123.347 120.500 0.136 0.000 2.687 111 R HA 0.433 5.153 4.340 0.634 0.000 0.265 111 R C -2.394 173.921 176.300 0.025 0.000 1.048 111 R CA -0.931 55.162 56.100 -0.013 0.000 0.884 111 R CB 1.256 31.576 30.300 0.032 0.000 1.258 111 R HN 0.158 nan 8.270 nan 0.000 0.469 112 V N 3.832 123.732 119.914 -0.022 0.000 2.409 112 V HA 0.586 5.087 4.120 0.634 0.000 0.291 112 V C 0.203 176.296 176.094 -0.002 0.000 1.020 112 V CA -0.467 61.828 62.300 -0.008 0.000 0.848 112 V CB 1.096 32.906 31.823 -0.022 0.000 0.990 112 V HN 0.736 nan 8.190 nan 0.000 0.430 113 I N 1.250 121.805 120.570 -0.025 0.000 3.174 113 I HA 0.745 5.296 4.170 0.634 0.000 0.313 113 I C -1.212 174.836 176.117 -0.113 0.000 1.155 113 I CA -1.037 60.265 61.300 0.004 0.000 0.977 113 I CB 2.717 40.749 38.000 0.053 0.000 1.248 113 I HN 0.485 nan 8.210 nan 0.000 0.453 114 H N 1.620 120.683 119.070 -0.011 0.000 2.469 114 H HA 0.526 5.467 4.556 0.642 0.000 0.342 114 H C 0.641 175.923 175.328 -0.076 0.000 1.115 114 H CA -0.585 55.445 56.048 -0.030 0.000 1.204 114 H CB 2.409 32.126 29.762 -0.074 0.000 1.492 114 H HN 0.542 nan 8.280 nan 0.000 0.499 115 I N 1.267 121.873 120.570 0.060 0.000 2.530 115 I HA -0.258 4.293 4.170 0.634 0.000 0.257 115 I C 1.515 177.491 176.117 -0.235 0.000 1.179 115 I CA 1.049 62.352 61.300 0.005 0.000 1.440 115 I CB -0.101 38.002 38.000 0.171 0.000 1.087 115 I HN 0.671 nan 8.210 nan 0.000 0.440 116 N N 0.574 118.932 118.700 -0.570 0.000 2.398 116 N HA -0.116 5.004 4.740 0.634 0.000 0.188 116 N C 1.042 176.329 175.510 -0.372 0.000 1.122 116 N CA 0.512 53.054 53.050 -0.846 0.000 0.866 116 N CB -0.125 37.501 38.487 -1.436 0.000 0.970 116 N HN 0.470 nan 8.380 nan 0.000 0.462 117 E N -0.079 119.997 120.200 -0.206 0.000 2.472 117 E HA 0.094 4.824 4.350 0.634 0.000 0.196 117 E C -0.099 176.403 176.600 -0.163 0.000 1.033 117 E CA 0.036 56.352 56.400 -0.139 0.000 0.886 117 E CB 0.865 30.544 29.700 -0.035 0.000 0.944 117 E HN 0.083 nan 8.360 nan 0.000 0.492 118 V N 1.806 121.641 119.914 -0.131 0.000 2.575 118 V HA 0.159 4.660 4.120 0.634 0.000 0.281 118 V C -0.780 175.308 176.094 -0.010 0.000 1.087 118 V CA -0.441 61.830 62.300 -0.047 0.000 1.193 118 V CB 0.740 32.682 31.823 0.199 0.000 1.426 118 V HN -0.150 nan 8.190 nan 0.000 0.623 119 V N 4.283 124.076 119.914 -0.202 0.000 2.455 119 V HA 0.345 4.846 4.120 0.634 0.000 0.273 119 V C 0.062 176.110 176.094 -0.078 0.000 1.045 119 V CA -0.181 62.039 62.300 -0.133 0.000 0.976 119 V CB 1.328 33.018 31.823 -0.220 0.000 0.993 119 V HN 0.503 nan 8.190 nan 0.000 0.475 120 L N 7.325 128.566 121.223 0.031 0.000 2.457 120 L HA 0.499 5.220 4.340 0.634 0.000 0.252 120 L C -0.244 176.549 176.870 -0.128 0.000 1.132 120 L CA 0.125 54.930 54.840 -0.059 0.000 0.938 120 L CB 0.629 42.549 42.059 -0.232 0.000 1.246 120 L HN 0.508 nan 8.230 nan 0.000 0.476 121 L N 1.457 122.614 121.223 -0.111 0.000 2.483 121 L HA 0.084 4.805 4.340 0.634 0.000 0.277 121 L C 0.417 177.232 176.870 -0.091 0.000 1.248 121 L CA 0.052 54.840 54.840 -0.087 0.000 0.825 121 L CB 0.181 42.179 42.059 -0.102 0.000 1.096 121 L HN 0.482 nan 8.230 nan 0.000 0.512 122 D N 0.031 120.403 120.400 -0.046 0.000 2.358 122 D HA 0.389 5.410 4.640 0.634 0.000 0.244 122 D C -0.028 176.259 176.300 -0.023 0.000 1.163 122 D CA -0.053 53.926 54.000 -0.035 0.000 0.945 122 D CB 0.924 41.727 40.800 0.004 0.000 1.152 122 D HN 0.603 nan 8.370 nan 0.000 0.451 123 A N 1.414 124.228 122.820 -0.011 0.000 2.340 123 A HA 0.480 5.181 4.320 0.634 0.000 0.268 123 A C -2.178 175.445 177.584 0.066 0.000 1.100 123 A CA -1.042 51.003 52.037 0.013 0.000 0.803 123 A CB -0.025 18.985 19.000 0.016 0.000 1.043 123 A HN 0.363 nan 8.150 nan 0.000 0.488 124 P HA 0.242 nan 4.420 nan 0.000 0.271 124 P C -0.244 177.144 177.300 0.147 0.000 1.233 124 P CA 0.157 63.365 63.100 0.180 0.000 0.795 124 P CB 0.424 32.219 31.700 0.158 0.000 0.936 125 V N -4.253 115.779 119.914 0.197 0.000 3.156 125 V HA 0.856 5.356 4.120 0.634 0.000 0.310 125 V C 0.476 176.686 176.094 0.193 0.000 1.234 125 V CA -0.526 61.869 62.300 0.158 0.000 1.065 125 V CB 0.808 32.703 31.823 0.120 0.000 1.088 125 V HN 0.809 nan 8.190 nan 0.000 0.451 126 G N 0.723 109.607 108.800 0.140 0.000 2.338 126 G HA2 -0.159 4.182 3.960 0.634 0.000 0.296 126 G HA3 -0.159 4.182 3.960 0.634 0.000 0.296 126 G C -0.583 174.417 174.900 0.167 0.000 1.040 126 G CA 0.523 45.700 45.100 0.128 0.000 1.004 126 G HN 1.067 nan 8.290 nan 0.000 0.509 127 L N 0.296 121.619 121.223 0.167 0.000 2.313 127 L HA 0.543 5.263 4.340 0.634 0.000 0.282 127 L C 0.746 177.674 176.870 0.096 0.000 1.092 127 L CA -0.252 54.697 54.840 0.182 0.000 0.831 127 L CB 1.598 43.746 42.059 0.149 0.000 1.159 127 L HN 0.538 nan 8.230 nan 0.000 0.442 128 V N 1.497 121.450 119.914 0.065 0.000 2.588 128 V HA 1.006 5.507 4.120 0.634 0.000 0.304 128 V C -0.272 175.778 176.094 -0.074 0.000 1.042 128 V CA -0.816 61.483 62.300 -0.002 0.000 0.877 128 V CB 1.437 33.257 31.823 -0.005 0.000 0.996 128 V HN 0.790 nan 8.190 nan 0.000 0.425 129 A N 5.172 127.904 122.820 -0.146 0.000 2.355 129 A HA 1.060 5.760 4.320 0.634 0.000 0.317 129 A C -0.357 177.117 177.584 -0.182 0.000 1.094 129 A CA -0.797 51.059 52.037 -0.303 0.000 0.764 129 A CB 1.753 20.329 19.000 -0.707 0.000 1.230 129 A HN 1.407 nan 8.150 nan 0.000 0.448 130 R N 2.048 122.452 120.500 -0.159 0.000 2.663 130 R HA 0.534 5.255 4.340 0.634 0.000 0.267 130 R C -2.287 173.976 176.300 -0.061 0.000 1.038 130 R CA -0.794 55.258 56.100 -0.080 0.000 0.886 130 R CB -0.263 30.005 30.300 -0.053 0.000 1.249 130 R HN 0.420 nan 8.270 nan 0.000 0.463 131 L N 1.585 122.795 121.223 -0.021 0.000 2.453 131 L HA 0.636 5.357 4.340 0.634 0.000 0.261 131 L C 1.359 178.230 176.870 0.001 0.000 1.179 131 L CA 0.793 55.635 54.840 0.003 0.000 0.813 131 L CB 0.775 42.849 42.059 0.026 0.000 1.110 131 L HN 0.997 nan 8.230 nan 0.000 0.466 132 A N 0.332 123.163 122.820 0.018 0.000 1.948 132 A HA 0.299 4.999 4.320 0.634 0.000 0.197 132 A C 0.281 177.859 177.584 -0.010 0.000 1.911 132 A CA 0.012 52.051 52.037 0.002 0.000 1.011 132 A CB -0.440 18.563 19.000 0.005 0.000 1.119 132 A HN 0.676 nan 8.150 nan 0.000 0.621 133 D N -0.346 120.047 120.400 -0.012 0.000 2.440 133 D HA 0.405 5.426 4.640 0.634 0.000 0.269 133 D C 0.485 176.773 176.300 -0.020 0.000 1.249 133 D CA -0.273 53.676 54.000 -0.085 0.000 1.055 133 D CB 0.506 41.111 40.800 -0.325 0.000 1.104 133 D HN 0.201 nan 8.370 nan 0.000 0.561 134 E N -0.892 119.286 120.200 -0.037 0.000 2.514 134 E HA 0.020 4.751 4.350 0.634 0.000 0.215 134 E C 0.321 176.949 176.600 0.047 0.000 0.946 134 E CA 0.176 56.583 56.400 0.011 0.000 1.038 134 E CB 0.337 30.035 29.700 -0.004 0.000 1.069 134 E HN 0.362 nan 8.360 nan 0.000 0.503 135 S N -0.047 115.689 115.700 0.061 0.000 2.596 135 S HA 0.396 5.247 4.470 0.634 0.000 0.248 135 S C 0.843 175.612 174.600 0.283 0.000 1.162 135 S CA 0.081 58.359 58.200 0.130 0.000 1.185 135 S CB -0.156 63.104 63.200 0.099 0.000 0.833 135 S HN 0.160 nan 8.310 nan 0.000 0.472 136 G N 1.475 110.419 108.800 0.239 0.000 2.689 136 G HA2 -0.129 4.211 3.960 0.634 0.000 0.273 136 G HA3 -0.129 4.211 3.960 0.634 0.000 0.273 136 G C -0.744 174.237 174.900 0.134 0.000 1.062 136 G CA -0.568 44.625 45.100 0.155 0.000 1.279 136 G HN 0.773 nan 8.290 nan 0.000 0.547 137 H N -1.296 117.764 119.070 -0.017 0.000 2.966 137 H HA 0.671 5.607 4.556 0.634 0.000 0.347 137 H C -0.438 174.873 175.328 -0.029 0.000 1.048 137 H CA -0.194 55.840 56.048 -0.025 0.000 1.295 137 H CB 2.147 31.898 29.762 -0.018 0.000 1.744 137 H HN 0.737 nan 8.280 nan 0.000 0.513 138 V N 3.932 123.869 119.914 0.038 0.000 2.876 138 V HA 0.716 5.217 4.120 0.634 0.000 0.312 138 V C -1.206 174.864 176.094 -0.041 0.000 1.085 138 V CA -0.650 61.640 62.300 -0.016 0.000 0.945 138 V CB 2.264 34.055 31.823 -0.054 0.000 1.017 138 V HN 0.556 nan 8.190 nan 0.000 0.428 139 V N 6.418 126.290 119.914 -0.071 0.000 2.555 139 V HA 0.531 5.031 4.120 0.634 0.000 0.302 139 V C -0.262 175.762 176.094 -0.116 0.000 1.038 139 V CA -0.622 61.638 62.300 -0.066 0.000 0.887 139 V CB 1.711 33.505 31.823 -0.049 0.000 0.991 139 V HN 0.796 nan 8.190 nan 0.000 0.434 140 L N 5.282 126.468 121.223 -0.062 0.000 2.307 140 L HA 0.685 5.406 4.340 0.634 0.000 0.284 140 L C -0.110 176.774 176.870 0.023 0.000 1.023 140 L CA -0.432 54.402 54.840 -0.010 0.000 0.810 140 L CB 1.179 43.317 42.059 0.132 0.000 1.231 140 L HN 0.702 nan 8.230 nan 0.000 0.423 141 R N 4.336 124.845 120.500 0.015 0.000 2.686 141 R HA 0.603 5.324 4.340 0.634 0.000 0.286 141 R C -1.905 174.431 176.300 0.061 0.000 0.969 141 R CA -0.480 55.538 56.100 -0.135 0.000 0.898 141 R CB 1.829 32.044 30.300 -0.141 0.000 1.183 141 R HN 0.690 nan 8.270 nan 0.000 0.456 142 W N 4.081 125.333 121.300 -0.081 0.000 2.895 142 W HA 0.484 5.522 4.660 0.630 0.000 0.377 142 W C -2.248 174.234 176.519 -0.062 0.000 1.191 142 W CA -1.149 56.164 57.345 -0.053 0.000 1.179 142 W CB 0.394 29.832 29.460 -0.037 0.000 1.469 142 W HN 0.468 nan 8.180 nan 0.000 0.577 143 L N -0.562 120.823 121.223 0.270 0.000 2.333 143 L HA 0.851 5.572 4.340 0.634 0.000 0.263 143 L C -2.394 174.728 176.870 0.420 0.000 1.014 143 L CA -2.612 52.333 54.840 0.175 0.000 0.820 143 L CB 1.911 44.028 42.059 0.097 0.000 1.352 143 L HN 0.202 nan 8.230 nan 0.000 0.421 144 P HA 0.189 nan 4.420 nan 0.000 0.272 144 P C -2.625 174.842 177.300 0.277 0.000 1.240 144 P CA -1.146 62.224 63.100 0.449 0.000 0.791 144 P CB -0.250 31.685 31.700 0.392 0.000 0.978 145 P HA 0.091 nan 4.420 nan 0.000 0.265 145 P C -2.378 174.988 177.300 0.109 0.000 1.187 145 P CA -0.669 62.512 63.100 0.134 0.000 0.766 145 P CB -1.138 30.612 31.700 0.084 0.000 0.820 146 P HA -0.080 nan 4.420 nan 0.000 0.272 146 P C 0.046 177.381 177.300 0.059 0.000 1.243 146 P CA 0.376 63.518 63.100 0.070 0.000 0.803 146 P CB -0.070 31.664 31.700 0.058 0.000 0.974 147 E N -1.730 118.500 120.200 0.051 0.000 1.948 147 E HA -0.214 4.516 4.350 0.634 0.000 0.176 147 E C -0.593 176.033 176.600 0.043 0.000 1.347 147 E CA 1.281 57.707 56.400 0.043 0.000 0.652 147 E CB -2.401 27.320 29.700 0.035 0.000 1.039 147 E HN 0.305 nan 8.360 nan 0.000 0.304 148 T N 2.280 116.865 114.554 0.053 0.000 2.815 148 T HA 0.389 5.120 4.350 0.634 0.000 0.289 148 T C -1.860 172.873 174.700 0.055 0.000 1.000 148 T CA -1.202 60.927 62.100 0.049 0.000 0.958 148 T CB 2.209 71.110 68.868 0.056 0.000 0.944 148 T HN 0.064 nan 8.240 nan 0.000 0.442 149 P HA 0.241 nan 4.420 nan 0.000 0.274 149 P C 0.025 177.369 177.300 0.074 0.000 1.237 149 P CA -0.440 62.691 63.100 0.052 0.000 0.793 149 P CB 0.457 32.176 31.700 0.031 0.000 0.977 150 M N -0.778 118.882 119.600 0.099 0.000 2.297 150 M HA -0.173 4.687 4.480 0.634 0.000 0.200 150 M C 0.675 177.125 176.300 0.251 0.000 0.414 150 M CA 0.598 55.993 55.300 0.159 0.000 0.449 150 M CB -2.794 29.766 32.600 -0.067 0.000 1.436 150 M HN 0.370 nan 8.290 nan 0.000 0.912 151 T N -1.131 113.539 114.554 0.194 0.000 2.849 151 T HA -0.128 4.602 4.350 0.634 0.000 0.270 151 T C 1.635 176.460 174.700 0.209 0.000 1.066 151 T CA 1.999 64.213 62.100 0.190 0.000 1.130 151 T CB -0.056 68.911 68.868 0.165 0.000 0.864 151 T HN 0.696 nan 8.240 nan 0.000 0.481 152 S N 0.732 116.559 115.700 0.212 0.000 2.423 152 S HA -0.091 4.760 4.470 0.634 0.000 0.231 152 S C 1.364 175.973 174.600 0.014 0.000 1.014 152 S CA 0.842 59.092 58.200 0.083 0.000 0.965 152 S CB -0.269 62.910 63.200 -0.034 0.000 0.785 152 S HN 0.684 nan 8.310 nan 0.000 0.495 153 H N 0.003 119.096 119.070 0.040 0.000 2.526 153 H HA 0.388 5.340 4.556 0.661 0.000 0.274 153 H C 0.055 175.370 175.328 -0.022 0.000 0.999 153 H CA -0.181 55.868 56.048 0.001 0.000 1.157 153 H CB -0.155 29.602 29.762 -0.009 0.000 1.407 153 H HN 0.313 nan 8.280 nan 0.000 0.568 154 I N 2.380 123.014 120.570 0.107 0.000 2.325 154 I HA 0.186 4.736 4.170 0.634 0.000 0.291 154 I C 0.244 176.294 176.117 -0.112 0.000 1.019 154 I CA -0.303 60.956 61.300 -0.068 0.000 1.302 154 I CB 0.810 38.747 38.000 -0.105 0.000 1.401 154 I HN 0.135 nan 8.210 nan 0.000 0.485 155 R N 5.349 125.710 120.500 -0.232 0.000 2.607 155 R HA 0.675 5.396 4.340 0.634 0.000 0.261 155 R C -1.406 174.772 176.300 -0.204 0.000 1.051 155 R CA -0.736 55.332 56.100 -0.054 0.000 1.110 155 R CB 1.166 31.447 30.300 -0.031 0.000 1.158 155 R HN 0.369 nan 8.270 nan 0.000 0.543 156 Y N -0.624 119.838 120.300 0.271 0.000 2.638 156 Y HA 0.379 5.312 4.550 0.640 0.000 0.339 156 Y C -0.385 175.699 175.900 0.308 0.000 1.084 156 Y CA -0.988 57.293 58.100 0.300 0.000 1.068 156 Y CB 2.308 40.923 38.460 0.258 0.000 1.294 156 Y HN 0.429 nan 8.280 nan 0.000 0.480 157 E N 0.739 121.148 120.200 0.348 0.000 2.290 157 E HA 0.562 5.292 4.350 0.634 0.000 0.274 157 E C -1.777 174.934 176.600 0.185 0.000 0.889 157 E CA -0.729 55.769 56.400 0.162 0.000 0.760 157 E CB 2.964 32.567 29.700 -0.161 0.000 1.206 157 E HN 0.270 nan 8.360 nan 0.000 0.419 158 V N 2.266 122.272 119.914 0.154 0.000 2.435 158 V HA 0.228 4.728 4.120 0.634 0.000 0.290 158 V C -0.528 175.616 176.094 0.083 0.000 1.030 158 V CA -0.604 61.766 62.300 0.116 0.000 0.881 158 V CB 1.774 33.657 31.823 0.100 0.000 0.983 158 V HN 0.659 nan 8.190 nan 0.000 0.445 159 D N 3.719 124.067 120.400 -0.086 0.000 2.349 159 D HA 0.511 5.531 4.640 0.634 0.000 0.232 159 D C -0.893 175.246 176.300 -0.269 0.000 1.071 159 D CA -0.194 53.596 54.000 -0.350 0.000 0.832 159 D CB 1.634 41.759 40.800 -1.125 0.000 1.086 159 D HN 0.273 nan 8.370 nan 0.000 0.504 160 V N 3.432 123.225 119.914 -0.202 0.000 2.350 160 V HA 0.540 5.040 4.120 0.634 0.000 0.285 160 V C -0.199 175.767 176.094 -0.214 0.000 1.014 160 V CA -0.701 61.450 62.300 -0.248 0.000 0.831 160 V CB 1.174 32.910 31.823 -0.144 0.000 1.000 160 V HN 0.610 nan 8.190 nan 0.000 0.433 161 S N 2.993 118.529 115.700 -0.274 0.000 2.542 161 S HA 0.910 5.760 4.470 0.634 0.000 0.293 161 S C -0.201 174.266 174.600 -0.222 0.000 1.089 161 S CA -0.571 57.505 58.200 -0.206 0.000 0.961 161 S CB 2.091 65.140 63.200 -0.251 0.000 1.062 161 S HN 1.076 nan 8.310 nan 0.000 0.483 162 A N 1.435 124.095 122.820 -0.266 0.000 2.371 162 A HA 0.878 5.579 4.320 0.634 0.000 0.311 162 A C 0.246 177.646 177.584 -0.308 0.000 1.068 162 A CA -0.613 51.134 52.037 -0.482 0.000 0.744 162 A CB 1.095 19.596 19.000 -0.831 0.000 1.239 162 A HN 0.909 nan 8.150 nan 0.000 0.435 166 A N 0.394 123.180 122.820 -0.056 0.000 1.997 166 A HA 0.406 5.107 4.320 0.634 0.000 0.221 166 A C 2.061 179.606 177.584 -0.065 0.000 1.172 166 A CA 2.203 54.208 52.037 -0.052 0.000 0.645 166 A CB -0.777 18.198 19.000 -0.042 0.000 0.813 166 A HN 2.349 nan 8.150 nan 0.000 0.454 167 G N -2.478 106.273 108.800 -0.083 0.000 2.781 167 G HA2 0.223 4.564 3.960 0.634 0.000 0.683 167 G HA3 0.223 4.564 3.960 0.634 0.000 0.683 167 G C -0.230 174.617 174.900 -0.089 0.000 1.390 167 G CA 0.228 45.265 45.100 -0.105 0.000 0.850 167 G HN 1.744 nan 8.290 nan 0.000 0.557 168 S N -1.896 113.744 115.700 -0.100 0.000 2.596 168 S HA 0.819 5.669 4.470 0.634 0.000 0.270 168 S C -1.137 173.415 174.600 -0.081 0.000 1.155 168 S CA 0.181 58.339 58.200 -0.069 0.000 0.827 168 S CB 2.177 65.357 63.200 -0.034 0.000 1.130 168 S HN 1.944 nan 8.310 nan 0.000 0.467 169 V N 3.622 123.496 119.914 -0.068 0.000 2.697 169 V HA 0.508 5.008 4.120 0.634 0.000 0.300 169 V C -1.341 174.715 176.094 -0.064 0.000 1.115 169 V CA -0.678 61.568 62.300 -0.090 0.000 0.912 169 V CB 1.601 33.359 31.823 -0.108 0.000 1.024 169 V HN 0.928 nan 8.190 nan 0.000 0.431 170 Q N 4.205 123.966 119.800 -0.065 0.000 2.347 170 Q HA 0.763 5.483 4.340 0.634 0.000 0.271 170 Q C -1.297 174.680 176.000 -0.037 0.000 1.064 170 Q CA -1.182 54.597 55.803 -0.040 0.000 0.800 170 Q CB 2.997 31.719 28.738 -0.026 0.000 1.304 170 Q HN 0.454 nan 8.270 nan 0.000 0.438 171 R N 1.383 121.875 120.500 -0.012 0.000 2.346 171 R HA 0.550 5.270 4.340 0.634 0.000 0.311 171 R C -1.030 175.292 176.300 0.036 0.000 0.983 171 R CA -0.858 55.251 56.100 0.014 0.000 0.880 171 R CB 1.923 32.233 30.300 0.017 0.000 1.100 171 R HN 0.564 nan 8.270 nan 0.000 0.453 172 V N 3.414 123.368 119.914 0.065 0.000 2.350 172 V HA 0.229 4.730 4.120 0.634 0.000 0.285 172 V C 0.192 176.361 176.094 0.126 0.000 1.014 172 V CA -0.713 61.641 62.300 0.090 0.000 0.831 172 V CB 1.502 33.389 31.823 0.107 0.000 1.000 172 V HN 0.611 nan 8.190 nan 0.000 0.433 173 E N 4.809 125.083 120.200 0.125 0.000 1.893 173 E HA 0.281 5.012 4.350 0.634 0.000 0.269 173 E C -0.469 176.255 176.600 0.206 0.000 1.129 173 E CA -0.543 55.959 56.400 0.169 0.000 0.904 173 E CB 0.700 30.488 29.700 0.147 0.000 1.077 173 E HN 0.490 nan 8.360 nan 0.000 0.407 174 I N 3.028 123.765 120.570 0.279 0.000 2.813 174 I HA -0.145 4.406 4.170 0.634 0.000 0.287 174 I C 1.192 177.476 176.117 0.280 0.000 1.196 174 I CA 0.458 61.943 61.300 0.309 0.000 1.421 174 I CB -0.000 38.283 38.000 0.472 0.000 1.365 174 I HN 0.393 nan 8.210 nan 0.000 0.591 175 L N 2.388 123.736 121.223 0.208 0.000 2.237 175 L HA 0.001 4.722 4.340 0.634 0.000 0.163 175 L C 0.590 177.574 176.870 0.191 0.000 0.816 175 L CA 0.133 55.069 54.840 0.158 0.000 1.199 175 L CB -0.281 41.839 42.059 0.102 0.000 1.458 175 L HN 0.493 nan 8.230 nan 0.000 0.441 176 E N -0.648 119.630 120.200 0.130 0.000 2.035 176 E HA 0.371 5.102 4.350 0.634 0.000 0.271 176 E C 0.304 176.985 176.600 0.136 0.000 0.953 176 E CA 0.614 57.086 56.400 0.119 0.000 0.777 176 E CB 0.461 30.184 29.700 0.039 0.000 1.104 176 E HN 0.632 nan 8.360 nan 0.000 0.408 177 G N 4.527 113.479 108.800 0.254 0.000 2.383 177 G HA2 -0.303 4.037 3.960 0.634 0.000 0.229 177 G HA3 -0.303 4.037 3.960 0.634 0.000 0.229 177 G C 0.005 175.021 174.900 0.193 0.000 1.089 177 G CA 0.073 45.327 45.100 0.256 0.000 0.640 177 G HN 0.514 nan 8.290 nan 0.000 0.510 178 R N 1.654 122.214 120.500 0.100 0.000 2.583 178 R HA 0.319 5.040 4.340 0.634 0.000 0.274 178 R C 0.790 176.967 176.300 -0.204 0.000 0.998 178 R CA 0.969 57.044 56.100 -0.042 0.000 1.081 178 R CB -0.528 29.756 30.300 -0.026 0.000 0.940 178 R HN 0.860 nan 8.270 nan 0.000 0.413 179 T N -2.173 112.086 114.554 -0.491 0.000 3.293 179 T HA 0.179 4.910 4.350 0.634 0.000 0.276 179 T C -0.098 173.666 174.700 -1.561 0.000 1.003 179 T CA -0.689 60.682 62.100 -1.215 0.000 0.916 179 T CB -0.084 68.109 68.868 -1.125 0.000 1.134 179 T HN 0.645 nan 8.240 nan 0.000 0.530 180 E N 0.083 119.773 120.200 -0.850 0.000 2.303 180 E HA 0.808 5.538 4.350 0.634 0.000 0.254 180 E C -0.751 175.672 176.600 -0.295 0.000 0.979 180 E CA -1.125 54.937 56.400 -0.563 0.000 0.843 180 E CB 1.201 30.728 29.700 -0.288 0.000 1.245 180 E HN 0.233 nan 8.360 nan 0.000 0.413 181 C N 0.018 119.263 119.300 -0.092 0.000 3.302 181 C HA 0.599 5.439 4.460 0.634 0.000 0.347 181 C C -1.823 173.192 174.990 0.042 0.000 1.218 181 C CA -0.432 58.637 59.018 0.085 0.000 1.234 181 C CB 1.150 29.082 27.740 0.320 0.000 1.551 181 C HN 0.580 nan 8.230 nan 0.000 0.501 182 V N 5.522 125.469 119.914 0.054 0.000 2.419 182 V HA 0.443 4.944 4.120 0.634 0.000 0.287 182 V C -0.528 175.583 176.094 0.027 0.000 1.017 182 V CA -0.224 62.096 62.300 0.035 0.000 0.844 182 V CB 1.443 33.288 31.823 0.038 0.000 1.011 182 V HN 0.705 nan 8.190 nan 0.000 0.429 183 L N 3.989 125.216 121.223 0.007 0.000 2.282 183 L HA 0.750 5.470 4.340 0.634 0.000 0.288 183 L C 0.239 177.022 176.870 -0.146 0.000 1.033 183 L CA 0.050 54.870 54.840 -0.033 0.000 0.807 183 L CB 1.779 43.858 42.059 0.033 0.000 1.209 183 L HN 0.654 nan 8.230 nan 0.000 0.423 184 S N 2.312 117.865 115.700 -0.245 0.000 2.667 184 S HA 0.481 5.332 4.470 0.634 0.000 0.292 184 S C -0.170 174.202 174.600 -0.381 0.000 1.126 184 S CA -0.557 57.309 58.200 -0.556 0.000 0.881 184 S CB 1.159 63.946 63.200 -0.690 0.000 1.132 184 S HN 0.792 nan 8.310 nan 0.000 0.492 185 N N 0.572 119.026 118.700 -0.410 0.000 2.754 185 N HA -0.128 4.992 4.740 0.634 0.000 0.248 185 N C -0.840 174.596 175.510 -0.124 0.000 1.093 185 N CA 0.674 53.617 53.050 -0.179 0.000 0.699 185 N CB -1.902 36.514 38.487 -0.117 0.000 1.016 185 N HN 0.583 nan 8.380 nan 0.000 0.552 186 L N 0.692 121.817 121.223 -0.164 0.000 2.371 186 L HA 0.296 5.016 4.340 0.634 0.000 0.272 186 L C 1.511 178.436 176.870 0.091 0.000 1.124 186 L CA -0.547 54.197 54.840 -0.160 0.000 0.816 186 L CB 0.653 42.418 42.059 -0.490 0.000 1.129 186 L HN -0.060 nan 8.230 nan 0.000 0.448 187 R N 1.032 121.706 120.500 0.290 0.000 2.905 187 R HA 0.076 4.796 4.340 0.634 0.000 0.273 187 R C 0.969 177.377 176.300 0.180 0.000 1.033 187 R CA 0.270 56.485 56.100 0.193 0.000 1.182 187 R CB 0.064 30.447 30.300 0.139 0.000 1.097 187 R HN 0.873 nan 8.270 nan 0.000 0.504 188 G N 0.965 109.823 108.800 0.097 0.000 2.190 188 G HA2 -0.230 4.111 3.960 0.634 0.000 0.295 188 G HA3 -0.230 4.111 3.960 0.634 0.000 0.295 188 G C -0.323 174.625 174.900 0.081 0.000 1.507 188 G CA -0.108 45.039 45.100 0.078 0.000 1.034 188 G HN 0.725 nan 8.290 nan 0.000 0.483 189 R N 0.283 120.810 120.500 0.044 0.000 3.097 189 R HA 0.163 4.883 4.340 0.634 0.000 0.212 189 R C -0.974 175.324 176.300 -0.004 0.000 1.651 189 R CA 0.379 56.498 56.100 0.031 0.000 1.134 189 R CB -1.032 29.278 30.300 0.016 0.000 1.241 189 R HN 0.126 nan 8.270 nan 0.000 0.640 190 T N 1.945 116.496 114.554 -0.005 0.000 2.893 190 T HA 0.286 5.016 4.350 0.634 0.000 0.291 190 T C -0.702 173.898 174.700 -0.167 0.000 1.028 190 T CA -0.892 61.119 62.100 -0.148 0.000 0.995 190 T CB 2.076 70.751 68.868 -0.323 0.000 1.051 190 T HN 0.521 nan 8.240 nan 0.000 0.470 191 R N 1.823 122.190 120.500 -0.222 0.000 2.234 191 R HA 0.385 5.106 4.340 0.634 0.000 0.324 191 R C -1.401 174.707 176.300 -0.320 0.000 1.054 191 R CA -0.254 55.756 56.100 -0.150 0.000 0.912 191 R CB 0.238 30.474 30.300 -0.106 0.000 1.030 191 R HN 0.600 nan 8.270 nan 0.000 0.455 192 Y N 1.682 121.920 120.300 -0.103 0.000 2.446 192 Y HA 0.339 5.269 4.550 0.634 0.000 0.338 192 Y C 0.151 175.798 175.900 -0.421 0.000 1.055 192 Y CA -0.319 57.589 58.100 -0.321 0.000 1.101 192 Y CB 2.638 40.870 38.460 -0.381 0.000 1.221 192 Y HN 0.509 nan 8.280 nan 0.000 0.460 193 T N 4.254 118.538 114.554 -0.450 0.000 2.841 193 T HA 0.623 5.353 4.350 0.634 0.000 0.283 193 T C -1.364 172.992 174.700 -0.574 0.000 1.000 193 T CA -0.612 61.291 62.100 -0.328 0.000 0.977 193 T CB 0.405 69.154 68.868 -0.198 0.000 0.979 193 T HN 0.225 nan 8.240 nan 0.000 0.446 194 F N 1.183 121.107 119.950 -0.043 0.000 2.532 194 F HA 0.831 5.738 4.527 0.633 0.000 0.321 194 F C 0.203 175.942 175.800 -0.102 0.000 1.089 194 F CA -1.138 56.818 58.000 -0.074 0.000 0.926 194 F CB 1.782 40.772 39.000 -0.016 0.000 1.168 194 F HN 0.683 nan 8.300 nan 0.000 0.459 195 A N 1.396 124.219 122.820 0.005 0.000 2.520 195 A HA 0.853 5.554 4.320 0.634 0.000 0.298 195 A C -1.837 175.834 177.584 0.144 0.000 1.051 195 A CA -0.746 51.302 52.037 0.018 0.000 0.690 195 A CB 1.476 20.383 19.000 -0.154 0.000 1.281 195 A HN 0.541 nan 8.150 nan 0.000 0.402 196 V N 1.872 121.886 119.914 0.168 0.000 2.715 196 V HA 0.802 5.303 4.120 0.634 0.000 0.310 196 V C -0.034 176.161 176.094 0.167 0.000 1.054 196 V CA -0.731 61.594 62.300 0.041 0.000 0.928 196 V CB 1.865 33.316 31.823 -0.621 0.000 1.007 196 V HN 1.105 nan 8.190 nan 0.000 0.437 197 R N 2.583 123.119 120.500 0.060 0.000 2.686 197 R HA 0.921 5.642 4.340 0.634 0.000 0.283 197 R C -0.914 175.452 176.300 0.109 0.000 0.978 197 R CA -0.602 55.438 56.100 -0.099 0.000 0.897 197 R CB 2.227 32.114 30.300 -0.688 0.000 1.192 197 R HN 0.757 nan 8.270 nan 0.000 0.457 198 A N 2.475 125.308 122.820 0.021 0.000 2.320 198 A HA 0.777 5.477 4.320 0.634 0.000 0.334 198 A C -0.780 176.635 177.584 -0.281 0.000 1.147 198 A CA -0.969 50.952 52.037 -0.194 0.000 0.820 198 A CB 1.432 20.253 19.000 -0.297 0.000 1.218 198 A HN 0.860 nan 8.150 nan 0.000 0.482 199 R N 1.577 121.737 120.500 -0.567 0.000 2.535 199 R HA 0.471 5.191 4.340 0.634 0.000 0.274 199 R C -1.227 174.768 176.300 -0.508 0.000 1.090 199 R CA -0.690 54.968 56.100 -0.737 0.000 0.930 199 R CB 1.255 30.597 30.300 -1.597 0.000 1.223 199 R HN 0.772 nan 8.270 nan 0.000 0.441 200 M N 3.986 123.382 119.600 -0.341 0.000 2.269 200 M HA 0.287 5.147 4.480 0.634 0.000 0.350 200 M C -0.083 176.102 176.300 -0.191 0.000 1.429 200 M CA 0.415 55.618 55.300 -0.161 0.000 1.063 200 M CB 0.887 33.466 32.600 -0.034 0.000 1.841 200 M HN 0.728 nan 8.290 nan 0.000 0.455 201 A N 4.085 126.837 122.820 -0.113 0.000 2.504 201 A HA 0.007 4.708 4.320 0.634 0.000 0.242 201 A C 0.303 177.819 177.584 -0.113 0.000 1.100 201 A CA -0.072 51.896 52.037 -0.114 0.000 0.786 201 A CB -0.089 18.886 19.000 -0.041 0.000 1.050 201 A HN 0.846 nan 8.150 nan 0.000 0.512 202 E N 0.563 120.690 120.200 -0.121 0.000 2.280 202 E HA 0.259 4.990 4.350 0.634 0.000 0.279 202 E C -1.774 174.741 176.600 -0.142 0.000 1.325 202 E CA -1.574 54.749 56.400 -0.129 0.000 1.486 202 E CB -0.065 29.561 29.700 -0.124 0.000 1.466 202 E HN 0.455 nan 8.360 nan 0.000 0.473 203 P HA -0.078 nan 4.420 nan 0.000 0.212 203 P C 0.578 177.722 177.300 -0.260 0.000 1.180 203 P CA 0.723 63.700 63.100 -0.205 0.000 0.906 203 P CB 0.289 31.852 31.700 -0.228 0.000 0.782 204 S N -3.156 112.287 115.700 -0.428 0.000 3.029 204 S HA 0.281 5.131 4.470 0.634 0.000 0.244 204 S C -1.064 173.428 174.600 -0.179 0.000 0.814 204 S CA -0.503 57.516 58.200 -0.301 0.000 1.148 204 S CB -0.563 62.473 63.200 -0.274 0.000 1.253 204 S HN -0.190 nan 8.310 nan 0.000 0.555 205 F N 2.108 121.943 119.950 -0.191 0.000 2.366 205 F HA 0.654 5.187 4.527 0.009 0.000 0.366 205 F C 0.998 176.637 175.800 -0.269 0.000 1.096 205 F CA -1.549 56.298 58.000 -0.254 0.000 1.060 205 F CB 0.746 39.605 39.000 -0.234 0.000 1.282 205 F HN 0.186 nan 8.300 nan 0.000 0.450 206 G N 0.678 109.417 108.800 -0.102 0.000 2.606 206 G HA2 0.530 4.870 3.960 0.634 0.000 0.252 206 G HA3 0.530 4.870 3.960 0.634 0.000 0.252 206 G C 0.155 174.821 174.900 -0.390 0.000 1.206 206 G CA 0.302 45.265 45.100 -0.227 0.000 0.861 206 G HN 1.012 nan 8.290 nan 0.000 0.561 207 G N -1.413 107.005 108.800 -0.637 0.000 2.336 207 G HA2 0.534 4.874 3.960 0.634 0.000 0.286 207 G HA3 0.534 4.874 3.960 0.634 0.000 0.286 207 G C -1.654 172.476 174.900 -1.283 0.000 1.269 207 G CA -0.848 43.621 45.100 -1.052 0.000 0.873 207 G HN 0.719 nan 8.290 nan 0.000 0.494 208 F N -1.592 118.256 119.950 -0.170 0.000 2.643 208 F HA 0.714 5.632 4.527 0.651 0.000 0.314 208 F C -0.820 174.844 175.800 -0.228 0.000 1.096 208 F CA -1.133 56.781 58.000 -0.144 0.000 0.953 208 F CB 1.173 40.128 39.000 -0.076 0.000 1.345 208 F HN 0.525 nan 8.300 nan 0.000 0.468 209 W N 1.580 122.878 121.300 -0.004 0.000 2.218 209 W HA 0.481 5.532 4.660 0.652 0.000 0.326 209 W C 0.835 177.239 176.519 -0.192 0.000 1.276 209 W CA -0.048 57.208 57.345 -0.148 0.000 1.210 209 W CB 0.724 30.044 29.460 -0.233 0.000 1.143 209 W HN 0.624 nan 8.180 nan 0.000 0.563 210 S N 2.169 117.871 115.700 0.004 0.000 2.632 210 S HA 0.654 5.505 4.470 0.634 0.000 0.254 210 S C 0.233 174.737 174.600 -0.159 0.000 1.291 210 S CA -0.497 57.646 58.200 -0.096 0.000 0.974 210 S CB 0.310 63.454 63.200 -0.094 0.000 1.016 210 S HN 0.677 nan 8.310 nan 0.000 0.579 211 A N -0.660 122.060 122.820 -0.166 0.000 2.271 211 A HA 0.509 5.209 4.320 0.634 0.000 0.288 211 A C -0.485 177.003 177.584 -0.159 0.000 1.094 211 A CA -0.962 50.966 52.037 -0.182 0.000 0.828 211 A CB -0.259 18.683 19.000 -0.097 0.000 1.091 211 A HN 0.813 nan 8.150 nan 0.000 0.493 212 W N 1.546 122.826 121.300 -0.033 0.000 2.264 212 W HA 0.308 5.352 4.660 0.640 0.000 0.331 212 W C 1.317 177.817 176.519 -0.030 0.000 1.364 212 W CA 0.594 57.915 57.345 -0.040 0.000 1.253 212 W CB 0.607 30.036 29.460 -0.051 0.000 1.215 212 W HN 0.869 nan 8.180 nan 0.000 0.561 213 S N 2.158 118.007 115.700 0.248 0.000 2.598 213 S HA 0.058 4.908 4.470 0.634 0.000 0.256 213 S C 0.213 174.893 174.600 0.134 0.000 1.350 213 S CA -0.820 57.464 58.200 0.139 0.000 0.984 213 S CB 0.561 63.821 63.200 0.101 0.000 0.930 213 S HN 0.442 nan 8.310 nan 0.000 0.577 214 E N 2.042 122.298 120.200 0.093 0.000 2.414 214 E HA 0.269 5.000 4.350 0.634 0.000 0.263 214 E C -2.142 174.504 176.600 0.077 0.000 1.000 214 E CA -1.642 54.803 56.400 0.075 0.000 0.914 214 E CB -0.262 29.474 29.700 0.062 0.000 0.948 214 E HN 0.466 nan 8.360 nan 0.000 0.444 215 P HA 0.094 nan 4.420 nan 0.000 0.272 215 P C -0.734 176.617 177.300 0.086 0.000 1.240 215 P CA -0.299 62.832 63.100 0.052 0.000 0.791 215 P CB 0.698 32.400 31.700 0.003 0.000 0.978 216 V N 0.667 120.668 119.914 0.145 0.000 2.686 216 V HA 0.601 5.102 4.120 0.634 0.000 0.306 216 V C -0.873 175.392 176.094 0.284 0.000 1.065 216 V CA -0.318 62.088 62.300 0.176 0.000 0.894 216 V CB 1.850 33.766 31.823 0.155 0.000 1.004 216 V HN 0.573 nan 8.190 nan 0.000 0.424 217 S N 6.029 121.853 115.700 0.207 0.000 2.568 217 S HA 0.898 5.749 4.470 0.634 0.000 0.302 217 S C -1.178 173.567 174.600 0.241 0.000 1.082 217 S CA -0.596 57.736 58.200 0.221 0.000 1.009 217 S CB 1.563 64.820 63.200 0.095 0.000 1.069 217 S HN 1.109 nan 8.310 nan 0.000 0.500 218 L N 3.522 124.931 121.223 0.311 0.000 2.505 218 L HA 0.693 5.413 4.340 0.634 0.000 0.259 218 L C -2.074 174.930 176.870 0.223 0.000 0.952 218 L CA -0.902 54.090 54.840 0.254 0.000 0.840 218 L CB 1.763 43.994 42.059 0.287 0.000 1.358 218 L HN 0.665 nan 8.230 nan 0.000 0.409 219 L N 3.072 124.382 121.223 0.145 0.000 2.264 219 L HA 0.528 5.248 4.340 0.634 0.000 0.289 219 L C -0.166 176.782 176.870 0.130 0.000 1.044 219 L CA 0.360 55.268 54.840 0.113 0.000 0.807 219 L CB 1.559 43.656 42.059 0.063 0.000 1.192 219 L HN 0.654 nan 8.230 nan 0.000 0.425 220 T N 7.164 121.812 114.554 0.157 0.000 2.794 220 T HA 0.344 5.074 4.350 0.634 0.000 0.296 220 T C -2.325 172.432 174.700 0.096 0.000 0.949 220 T CA -0.738 61.457 62.100 0.157 0.000 1.101 220 T CB 0.760 69.774 68.868 0.242 0.000 0.905 220 T HN 0.435 nan 8.240 nan 0.000 0.516 221 P HA 0.159 nan 4.420 nan 0.000 0.272 221 P C 0.350 177.681 177.300 0.052 0.000 1.230 221 P CA -0.404 62.729 63.100 0.055 0.000 0.788 221 P CB 0.471 32.200 31.700 0.048 0.000 0.949 222 S N 0.000 115.723 115.700 0.038 0.000 2.498 222 S HA 0.000 4.850 4.470 0.634 0.000 0.327 222 S CA 0.000 58.219 58.200 0.032 0.000 1.107 222 S CB 0.000 63.214 63.200 0.023 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517