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 2v73_1_A DATA FIRST_RESID 5 DATA SEQUENCE VDEIANYGNL KITKEEERVN ITGDLEKFSS LEEGTIVTRF NMNDTSIQSL DATA SEQUENCE IGLSDGNKAN NYFSLYVSGG KVGYELRRQE GNGDFNVHHS ADVTFNRGIN DATA SEQUENCE TLALKIEKGI GAKIFLNGSL VKTVSDPNIK FLNAINLNSG FIGKTDRANG DATA SEQUENCE YNEYLFRGNI DFMNIYDKPV SDNYLLRKTG ETK 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.102 176.094 0.013 0.000 1.182 5 V CA 0.000 62.169 62.300 -0.218 0.000 1.235 5 V CB 0.000 31.560 31.823 -0.439 0.000 1.184 6 D N 1.057 121.542 120.400 0.141 0.000 2.616 6 D HA 0.846 5.488 4.640 0.003 0.000 0.238 6 D C -0.305 176.029 176.300 0.057 0.000 1.354 6 D CA 0.818 54.869 54.000 0.085 0.000 0.970 6 D CB 1.323 42.134 40.800 0.018 0.000 1.369 6 D HN 2.114 nan 8.370 nan 0.000 0.585 7 E N 0.058 120.135 120.200 -0.205 0.000 2.392 7 E HA 0.582 4.934 4.350 0.003 0.000 0.259 7 E C 1.276 177.746 176.600 -0.216 0.000 1.108 7 E CA 0.184 56.271 56.400 -0.522 0.000 0.916 7 E CB 0.449 29.743 29.700 -0.676 0.000 0.989 7 E HN 1.093 nan 8.360 nan 0.000 0.432 8 I N -2.049 118.431 120.570 -0.149 0.000 3.226 8 I HA 0.544 4.716 4.170 0.003 0.000 0.277 8 I C 1.033 177.131 176.117 -0.032 0.000 1.243 8 I CA 0.697 61.973 61.300 -0.039 0.000 1.459 8 I CB 0.333 38.366 38.000 0.054 0.000 1.093 8 I HN 0.492 nan 8.210 nan 0.000 0.453 9 A N 1.550 124.327 122.820 -0.071 0.000 2.517 9 A HA 0.680 5.002 4.320 0.003 0.000 0.297 9 A C -1.537 175.843 177.584 -0.339 0.000 1.050 9 A CA -0.510 51.438 52.037 -0.148 0.000 0.694 9 A CB 1.192 20.322 19.000 0.217 0.000 1.277 9 A HN 0.266 nan 8.150 nan 0.000 0.400 10 N N 1.045 119.416 118.700 -0.549 0.000 2.480 10 N HA 0.650 5.392 4.740 0.003 0.000 0.289 10 N C -1.915 173.285 175.510 -0.516 0.000 1.073 10 N CA -0.218 52.595 53.050 -0.395 0.000 0.885 10 N CB 0.701 39.055 38.487 -0.221 0.000 1.421 10 N HN 0.464 nan 8.380 nan 0.000 0.503 11 Y N 1.212 121.562 120.300 0.082 0.000 2.485 11 Y HA 0.845 5.397 4.550 0.003 0.000 0.345 11 Y C 0.904 176.879 175.900 0.124 0.000 0.998 11 Y CA -0.876 57.275 58.100 0.086 0.000 1.059 11 Y CB 2.538 41.041 38.460 0.070 0.000 1.234 11 Y HN 0.611 nan 8.280 nan 0.000 0.461 12 G N 0.768 109.720 108.800 0.254 0.000 2.601 12 G HA2 0.285 4.247 3.960 0.003 0.000 0.291 12 G HA3 0.285 4.247 3.960 0.003 0.000 0.291 12 G C -1.019 173.980 174.900 0.165 0.000 1.456 12 G CA -1.105 44.126 45.100 0.219 0.000 0.804 12 G HN 0.811 nan 8.290 nan 0.000 0.499 13 N N -0.824 117.969 118.700 0.155 0.000 2.641 13 N HA -0.155 4.587 4.740 0.003 0.000 0.267 13 N C -0.733 174.845 175.510 0.113 0.000 1.087 13 N CA 0.453 53.577 53.050 0.122 0.000 0.731 13 N CB -0.698 37.850 38.487 0.103 0.000 0.886 13 N HN 0.486 nan 8.380 nan 0.000 0.547 14 L N 1.599 122.893 121.223 0.119 0.000 2.341 14 L HA 0.496 4.838 4.340 0.003 0.000 0.278 14 L C 0.014 176.961 176.870 0.129 0.000 1.005 14 L CA -0.672 54.237 54.840 0.115 0.000 0.818 14 L CB 1.947 44.072 42.059 0.109 0.000 1.259 14 L HN -0.022 nan 8.230 nan 0.000 0.418 15 K N 4.612 125.081 120.400 0.115 0.000 2.358 15 K HA 0.615 4.937 4.320 0.003 0.000 0.260 15 K C -0.968 175.703 176.600 0.117 0.000 0.956 15 K CA -0.408 55.948 56.287 0.115 0.000 0.834 15 K CB 2.252 34.799 32.500 0.079 0.000 1.102 15 K HN 0.502 nan 8.250 nan 0.000 0.431 16 I N 3.128 123.786 120.570 0.147 0.000 2.555 16 I HA 0.058 4.230 4.170 0.003 0.000 0.275 16 I C 1.111 177.254 176.117 0.043 0.000 1.082 16 I CA -0.298 61.083 61.300 0.134 0.000 1.167 16 I CB 1.240 39.402 38.000 0.271 0.000 1.312 16 I HN 0.711 nan 8.210 nan 0.000 0.493 17 T N 0.772 115.339 114.554 0.021 0.000 3.014 17 T HA 0.211 4.563 4.350 0.003 0.000 0.250 17 T C 0.594 175.280 174.700 -0.022 0.000 1.060 17 T CA 0.114 62.204 62.100 -0.017 0.000 1.040 17 T CB 0.253 69.117 68.868 -0.008 0.000 0.971 17 T HN 0.494 nan 8.240 nan 0.000 0.497 18 K N 0.339 120.737 120.400 -0.004 0.000 2.522 18 K HA 0.438 4.760 4.320 0.003 0.000 0.275 18 K C 0.426 177.024 176.600 -0.003 0.000 1.006 18 K CA -0.612 55.669 56.287 -0.010 0.000 0.890 18 K CB 1.796 34.291 32.500 -0.007 0.000 1.475 18 K HN -0.095 nan 8.250 nan 0.000 0.441 19 E N 1.464 121.653 120.200 -0.017 0.000 2.136 19 E HA -0.268 4.084 4.350 0.003 0.000 0.202 19 E C 1.170 177.764 176.600 -0.010 0.000 1.019 19 E CA 2.512 58.896 56.400 -0.027 0.000 0.819 19 E CB 0.034 29.709 29.700 -0.042 0.000 0.739 19 E HN 0.648 nan 8.360 nan 0.000 0.458 20 E N 0.487 120.691 120.200 0.006 0.000 2.445 20 E HA -0.098 4.254 4.350 0.003 0.000 0.189 20 E C -0.282 176.349 176.600 0.051 0.000 1.069 20 E CA 0.650 57.065 56.400 0.025 0.000 0.871 20 E CB -0.115 29.598 29.700 0.021 0.000 0.991 20 E HN 0.646 nan 8.360 nan 0.000 0.481 21 E N 1.177 121.411 120.200 0.057 0.000 4.170 21 E HA 0.228 4.580 4.350 0.003 0.000 0.199 21 E C -0.524 176.136 176.600 0.100 0.000 1.080 21 E CA -0.808 55.638 56.400 0.076 0.000 1.446 21 E CB 0.405 30.142 29.700 0.061 0.000 1.170 21 E HN -0.003 nan 8.360 nan 0.000 0.429 22 R N 1.043 121.616 120.500 0.123 0.000 2.534 22 R HA -0.093 4.249 4.340 0.003 0.000 0.330 22 R C -1.663 174.761 176.300 0.207 0.000 1.000 22 R CA 0.272 56.461 56.100 0.148 0.000 0.702 22 R CB -1.302 29.055 30.300 0.094 0.000 2.044 22 R HN 0.283 nan 8.270 nan 0.000 0.463 23 V N 5.150 125.191 119.914 0.212 0.000 2.318 23 V HA 0.193 4.315 4.120 0.003 0.000 0.271 23 V C 0.745 176.843 176.094 0.006 0.000 1.030 23 V CA -0.765 61.593 62.300 0.098 0.000 0.844 23 V CB 1.347 33.174 31.823 0.007 0.000 1.015 23 V HN 0.413 nan 8.190 nan 0.000 0.460 24 N N 5.069 123.688 118.700 -0.135 0.000 2.402 24 N HA 0.208 4.950 4.740 0.003 0.000 0.252 24 N C 0.461 175.733 175.510 -0.396 0.000 1.118 24 N CA -0.190 52.496 53.050 -0.608 0.000 0.945 24 N CB 0.985 39.223 38.487 -0.414 0.000 1.147 24 N HN 0.793 nan 8.380 nan 0.000 0.495 25 I N 0.322 120.629 120.570 -0.438 0.000 3.927 25 I HA 0.208 4.380 4.170 0.003 0.000 0.332 25 I C 0.924 176.966 176.117 -0.125 0.000 1.485 25 I CA -0.395 60.778 61.300 -0.212 0.000 1.131 25 I CB 0.057 37.904 38.000 -0.255 0.000 1.092 25 I HN 0.079 nan 8.210 nan 0.000 0.410 26 T N 1.679 116.084 114.554 -0.248 0.000 2.685 26 T HA -0.179 4.173 4.350 0.003 0.000 0.268 26 T C 1.846 176.502 174.700 -0.073 0.000 1.034 26 T CA 2.071 64.083 62.100 -0.147 0.000 1.149 26 T CB -0.589 68.172 68.868 -0.178 0.000 0.860 26 T HN 0.703 nan 8.240 nan 0.000 0.449 27 G N 0.594 109.351 108.800 -0.072 0.000 2.708 27 G HA2 -0.104 3.858 3.960 0.003 0.000 0.210 27 G HA3 -0.104 3.858 3.960 0.003 0.000 0.210 27 G C 0.892 175.756 174.900 -0.059 0.000 1.141 27 G CA 0.406 45.475 45.100 -0.052 0.000 0.788 27 G HN 0.393 nan 8.290 nan 0.000 0.531 28 D N -0.395 119.974 120.400 -0.052 0.000 2.398 28 D HA 0.144 4.786 4.640 0.003 0.000 0.210 28 D C 2.488 178.545 176.300 -0.406 0.000 1.094 28 D CA -0.247 53.664 54.000 -0.149 0.000 0.839 28 D CB 0.388 41.222 40.800 0.057 0.000 0.963 28 D HN 0.239 nan 8.370 nan 0.000 0.506 29 L N 1.680 122.798 121.223 -0.175 0.000 2.081 29 L HA -0.200 4.142 4.340 0.003 0.000 0.212 29 L C 2.520 179.248 176.870 -0.237 0.000 1.080 29 L CA 1.256 56.028 54.840 -0.114 0.000 0.754 29 L CB -0.523 41.541 42.059 0.008 0.000 0.893 29 L HN 0.105 nan 8.230 nan 0.000 0.433 30 E N 1.414 121.483 120.200 -0.219 0.000 2.219 30 E HA -0.283 4.069 4.350 0.003 0.000 0.198 30 E C 1.670 178.116 176.600 -0.257 0.000 0.998 30 E CA 1.554 57.843 56.400 -0.184 0.000 0.818 30 E CB -0.386 29.232 29.700 -0.138 0.000 0.741 30 E HN 0.532 nan 8.360 nan 0.000 0.477 31 K N -0.496 119.609 120.400 -0.492 0.000 2.217 31 K HA -0.020 4.302 4.320 0.003 0.000 0.202 31 K C 1.374 177.743 176.600 -0.385 0.000 1.051 31 K CA 1.304 57.263 56.287 -0.546 0.000 0.952 31 K CB -0.092 31.904 32.500 -0.839 0.000 0.736 31 K HN 0.183 nan 8.250 nan 0.000 0.453 32 F N -0.548 119.374 119.950 -0.047 0.000 2.752 32 F HA 0.093 4.622 4.527 0.003 0.000 0.310 32 F C 2.183 177.893 175.800 -0.149 0.000 1.097 32 F CA -0.179 57.763 58.000 -0.098 0.000 1.238 32 F CB -0.516 38.418 39.000 -0.111 0.000 1.061 32 F HN -0.117 nan 8.300 nan 0.000 0.591 33 S N -0.837 114.866 115.700 0.006 0.000 2.442 33 S HA -0.126 4.346 4.470 0.003 0.000 0.236 33 S C 1.559 176.135 174.600 -0.040 0.000 1.007 33 S CA 1.549 59.734 58.200 -0.024 0.000 0.965 33 S CB -0.642 62.541 63.200 -0.028 0.000 0.773 33 S HN 0.202 nan 8.310 nan 0.000 0.504 34 S N 0.813 116.496 115.700 -0.028 0.000 2.554 34 S HA 0.422 4.894 4.470 0.003 0.000 0.226 34 S C 0.214 174.817 174.600 0.005 0.000 0.980 34 S CA -0.468 57.725 58.200 -0.012 0.000 0.939 34 S CB -0.117 63.080 63.200 -0.005 0.000 0.832 34 S HN 0.429 nan 8.310 nan 0.000 0.486 35 L N 2.448 123.660 121.223 -0.017 0.000 2.418 35 L HA 0.180 4.522 4.340 0.003 0.000 0.274 35 L C 1.152 178.097 176.870 0.125 0.000 1.135 35 L CA 0.166 55.042 54.840 0.060 0.000 0.870 35 L CB 0.421 42.521 42.059 0.068 0.000 1.154 35 L HN 0.279 nan 8.230 nan 0.000 0.462 36 E N 2.320 122.628 120.200 0.180 0.000 2.364 36 E HA 0.003 4.355 4.350 0.003 0.000 0.196 36 E C 0.065 176.808 176.600 0.238 0.000 0.990 36 E CA 0.216 56.733 56.400 0.195 0.000 0.886 36 E CB 0.562 30.326 29.700 0.106 0.000 0.866 36 E HN 0.736 nan 8.360 nan 0.000 0.493 37 E N -0.547 119.792 120.200 0.232 0.000 2.456 37 E HA 0.684 5.036 4.350 0.003 0.000 0.276 37 E C -0.096 176.572 176.600 0.114 0.000 0.981 37 E CA -1.155 55.288 56.400 0.070 0.000 0.814 37 E CB 2.314 32.024 29.700 0.016 0.000 1.382 37 E HN 0.005 nan 8.360 nan 0.000 0.459 38 G N -0.411 108.343 108.800 -0.078 0.000 2.359 38 G HA2 0.352 4.314 3.960 0.003 0.000 0.293 38 G HA3 0.352 4.314 3.960 0.003 0.000 0.293 38 G C -1.435 173.419 174.900 -0.076 0.000 1.300 38 G CA -0.180 44.937 45.100 0.028 0.000 0.888 38 G HN 0.658 nan 8.290 nan 0.000 0.541 39 T N -0.772 113.833 114.554 0.084 0.000 2.909 39 T HA 0.700 5.052 4.350 0.003 0.000 0.299 39 T C -1.112 173.737 174.700 0.247 0.000 1.073 39 T CA -0.538 61.617 62.100 0.092 0.000 0.999 39 T CB 1.171 70.053 68.868 0.025 0.000 1.098 39 T HN 0.726 nan 8.240 nan 0.000 0.477 40 I N 4.041 124.730 120.570 0.198 0.000 2.418 40 I HA 0.564 4.736 4.170 0.003 0.000 0.287 40 I C -0.799 175.468 176.117 0.250 0.000 1.008 40 I CA -1.057 60.384 61.300 0.235 0.000 1.104 40 I CB 2.113 40.233 38.000 0.200 0.000 1.264 40 I HN 0.319 nan 8.210 nan 0.000 0.438 41 V N 4.377 124.493 119.914 0.336 0.000 2.487 41 V HA 0.594 4.716 4.120 0.003 0.000 0.298 41 V C -0.201 176.086 176.094 0.322 0.000 1.028 41 V CA -0.430 62.085 62.300 0.358 0.000 0.860 41 V CB 1.862 33.989 31.823 0.507 0.000 0.991 41 V HN 0.786 nan 8.190 nan 0.000 0.427 42 T N 4.863 119.475 114.554 0.097 0.000 2.971 42 T HA 0.542 4.894 4.350 0.003 0.000 0.304 42 T C -0.924 173.596 174.700 -0.299 0.000 1.038 42 T CA -0.639 61.354 62.100 -0.177 0.000 1.007 42 T CB 1.447 70.278 68.868 -0.062 0.000 1.055 42 T HN 0.782 nan 8.240 nan 0.000 0.451 43 R N 4.038 124.064 120.500 -0.791 0.000 2.338 43 R HA 0.753 5.095 4.340 0.003 0.000 0.317 43 R C -1.101 175.135 176.300 -0.107 0.000 0.968 43 R CA -0.630 55.193 56.100 -0.462 0.000 0.849 43 R CB 0.577 30.466 30.300 -0.685 0.000 1.128 43 R HN 0.616 nan 8.270 nan 0.000 0.448 44 F N 0.989 120.849 119.950 -0.150 0.000 2.686 44 F HA 0.525 5.054 4.527 0.004 0.000 0.311 44 F C -1.635 174.182 175.800 0.028 0.000 1.128 44 F CA -1.278 56.692 58.000 -0.051 0.000 0.946 44 F CB 1.618 40.566 39.000 -0.087 0.000 1.336 44 F HN 0.299 nan 8.300 nan 0.000 0.457 45 N N 2.899 121.725 118.700 0.210 0.000 2.504 45 N HA 0.371 5.113 4.740 0.003 0.000 0.280 45 N C -1.197 174.485 175.510 0.287 0.000 1.052 45 N CA -0.655 52.456 53.050 0.102 0.000 0.887 45 N CB 1.602 40.117 38.487 0.047 0.000 1.323 45 N HN 0.931 nan 8.380 nan 0.000 0.509 46 M N 1.969 121.725 119.600 0.259 0.000 2.288 46 M HA 0.478 4.960 4.480 0.003 0.000 0.334 46 M C -0.390 175.864 176.300 -0.076 0.000 1.150 46 M CA -0.141 55.211 55.300 0.086 0.000 1.118 46 M CB 0.976 33.671 32.600 0.158 0.000 1.501 46 M HN 0.117 nan 8.290 nan 0.000 0.462 47 N N 0.317 118.898 118.700 -0.197 0.000 2.397 47 N HA 0.179 4.921 4.740 0.003 0.000 0.190 47 N C -0.756 174.686 175.510 -0.113 0.000 1.099 47 N CA 0.345 53.310 53.050 -0.141 0.000 0.876 47 N CB 0.492 38.879 38.487 -0.166 0.000 1.143 47 N HN 0.663 nan 8.380 nan 0.000 0.468 48 D N -0.874 119.443 120.400 -0.139 0.000 2.442 48 D HA 0.267 4.909 4.640 0.003 0.000 0.254 48 D C 0.932 177.208 176.300 -0.041 0.000 1.069 48 D CA -0.032 53.919 54.000 -0.083 0.000 1.017 48 D CB 1.457 42.202 40.800 -0.093 0.000 1.172 48 D HN 0.067 nan 8.370 nan 0.000 0.561 49 T N -3.906 110.642 114.554 -0.009 0.000 3.044 49 T HA 0.123 4.475 4.350 0.003 0.000 0.260 49 T C 0.819 175.546 174.700 0.045 0.000 1.019 49 T CA -0.352 61.764 62.100 0.026 0.000 0.921 49 T CB -0.100 68.789 68.868 0.035 0.000 1.053 49 T HN 0.289 nan 8.240 nan 0.000 0.533 50 S N 1.445 117.163 115.700 0.030 0.000 2.624 50 S HA 0.527 4.999 4.470 0.003 0.000 0.263 50 S C 0.291 174.932 174.600 0.068 0.000 1.287 50 S CA -0.941 57.285 58.200 0.043 0.000 0.990 50 S CB 0.050 63.266 63.200 0.026 0.000 0.950 50 S HN 0.384 nan 8.310 nan 0.000 0.561 51 I N 1.664 122.271 120.570 0.062 0.000 2.664 51 I HA 0.038 4.210 4.170 0.003 0.000 0.284 51 I C 0.318 176.492 176.117 0.094 0.000 1.154 51 I CA 0.571 61.889 61.300 0.030 0.000 1.402 51 I CB -0.240 37.649 38.000 -0.185 0.000 1.395 51 I HN 0.586 nan 8.210 nan 0.000 0.545 52 Q N 4.731 124.610 119.800 0.132 0.000 2.310 52 Q HA 0.349 4.691 4.340 0.003 0.000 0.270 52 Q C -0.840 175.249 176.000 0.148 0.000 1.025 52 Q CA -0.575 55.342 55.803 0.189 0.000 0.772 52 Q CB 2.190 31.090 28.738 0.270 0.000 1.253 52 Q HN 0.569 nan 8.270 nan 0.000 0.450 53 S N 3.193 118.974 115.700 0.135 0.000 2.465 53 S HA 0.124 4.596 4.470 0.003 0.000 0.280 53 S C 1.126 175.676 174.600 -0.083 0.000 1.232 53 S CA -0.192 58.030 58.200 0.036 0.000 1.066 53 S CB 0.339 63.581 63.200 0.071 0.000 0.929 53 S HN 0.583 nan 8.310 nan 0.000 0.494 54 L N 3.125 124.211 121.223 -0.228 0.000 2.109 54 L HA 0.259 4.601 4.340 0.003 0.000 0.207 54 L C 0.800 177.524 176.870 -0.245 0.000 1.086 54 L CA 1.091 55.674 54.840 -0.428 0.000 0.760 54 L CB -0.033 41.714 42.059 -0.519 0.000 0.910 54 L HN 0.564 nan 8.230 nan 0.000 0.437 55 I N -0.506 119.990 120.570 -0.123 0.000 2.610 55 I HA 0.492 4.664 4.170 0.003 0.000 0.289 55 I C -0.928 175.203 176.117 0.024 0.000 1.163 55 I CA -0.486 60.797 61.300 -0.029 0.000 1.044 55 I CB 1.945 39.950 38.000 0.008 0.000 1.251 55 I HN -0.109 nan 8.210 nan 0.000 0.424 56 G N 8.151 117.007 108.800 0.093 0.000 2.702 56 G HA2 0.611 4.573 3.960 0.003 0.000 0.295 56 G HA3 0.611 4.573 3.960 0.003 0.000 0.295 56 G C -1.470 173.563 174.900 0.221 0.000 1.446 56 G CA -0.431 44.754 45.100 0.143 0.000 0.983 56 G HN 0.475 nan 8.290 nan 0.000 0.520 57 L N 2.866 124.273 121.223 0.307 0.000 2.298 57 L HA 0.673 5.015 4.340 0.003 0.000 0.284 57 L C 0.233 177.267 176.870 0.274 0.000 1.013 57 L CA -0.715 54.285 54.840 0.267 0.000 0.824 57 L CB 1.671 43.873 42.059 0.237 0.000 1.221 57 L HN 0.623 nan 8.230 nan 0.000 0.418 58 S N 0.377 116.205 115.700 0.214 0.000 2.569 58 S HA 0.477 4.949 4.470 0.003 0.000 0.280 58 S C -1.217 173.463 174.600 0.134 0.000 1.111 58 S CA -0.995 57.327 58.200 0.203 0.000 0.887 58 S CB 2.712 66.019 63.200 0.179 0.000 1.095 58 S HN 0.560 nan 8.310 nan 0.000 0.476 59 D N 0.578 121.042 120.400 0.107 0.000 2.283 59 D HA 0.530 5.172 4.640 0.003 0.000 0.248 59 D C 1.127 177.456 176.300 0.048 0.000 1.072 59 D CA 1.463 55.500 54.000 0.063 0.000 0.929 59 D CB 1.041 41.863 40.800 0.036 0.000 1.182 59 D HN 1.176 nan 8.370 nan 0.000 0.433 60 G N 3.122 111.943 108.800 0.035 0.000 2.633 60 G HA2 -0.349 3.612 3.960 0.003 0.000 0.263 60 G HA3 -0.349 3.612 3.960 0.003 0.000 0.263 60 G C 0.371 175.282 174.900 0.018 0.000 1.310 60 G CA 0.584 45.695 45.100 0.019 0.000 0.914 60 G HN 1.443 nan 8.290 nan 0.000 0.569 61 N N -1.608 117.091 118.700 -0.002 0.000 2.721 61 N HA -0.232 4.510 4.740 0.003 0.000 0.249 61 N C -0.133 175.361 175.510 -0.026 0.000 1.072 61 N CA 2.069 55.112 53.050 -0.012 0.000 0.710 61 N CB -0.918 37.568 38.487 -0.001 0.000 0.993 61 N HN 0.830 nan 8.380 nan 0.000 0.547 62 K N -1.285 119.089 120.400 -0.044 0.000 2.512 62 K HA 0.647 4.969 4.320 0.003 0.000 0.263 62 K C 0.473 176.983 176.600 -0.150 0.000 0.966 62 K CA 0.046 56.288 56.287 -0.076 0.000 0.851 62 K CB 1.664 34.137 32.500 -0.045 0.000 1.395 62 K HN 0.091 nan 8.250 nan 0.000 0.440 63 A N 1.176 123.833 122.820 -0.272 0.000 1.901 63 A HA 0.069 4.391 4.320 0.003 0.000 0.210 63 A C 0.463 177.860 177.584 -0.311 0.000 1.208 63 A CA 1.033 52.709 52.037 -0.602 0.000 0.644 63 A CB -0.177 18.126 19.000 -1.162 0.000 0.863 63 A HN 0.760 nan 8.150 nan 0.000 0.454 64 N N 0.136 118.746 118.700 -0.151 0.000 2.541 64 N HA 0.137 4.879 4.740 0.003 0.000 0.297 64 N C -0.738 174.712 175.510 -0.101 0.000 1.503 64 N CA -0.154 52.877 53.050 -0.032 0.000 0.919 64 N CB 0.466 38.888 38.487 -0.108 0.000 1.305 64 N HN 0.243 nan 8.380 nan 0.000 0.501 65 N N 1.934 120.655 118.700 0.035 0.000 2.776 65 N HA 0.119 4.861 4.740 0.003 0.000 0.245 65 N C -1.757 173.842 175.510 0.147 0.000 1.121 65 N CA -0.191 52.845 53.050 -0.022 0.000 0.852 65 N CB 0.586 39.055 38.487 -0.030 0.000 1.142 65 N HN 0.276 nan 8.380 nan 0.000 0.514 66 Y N 0.311 120.620 120.300 0.015 0.000 2.641 66 Y HA 0.525 5.077 4.550 0.003 0.000 0.333 66 Y C -2.032 173.985 175.900 0.195 0.000 1.174 66 Y CA -1.493 56.665 58.100 0.096 0.000 1.057 66 Y CB 0.637 39.147 38.460 0.082 0.000 1.322 66 Y HN 0.047 nan 8.280 nan 0.000 0.457 67 F N 2.338 122.456 119.950 0.280 0.000 2.443 67 F HA 0.756 5.285 4.527 0.003 0.000 0.335 67 F C -0.572 175.464 175.800 0.393 0.000 1.104 67 F CA -0.450 57.721 58.000 0.285 0.000 1.013 67 F CB 1.744 40.861 39.000 0.195 0.000 1.136 67 F HN 0.658 nan 8.300 nan 0.000 0.470 68 S N 7.363 122.791 115.700 -0.453 0.000 2.776 68 S HA 0.501 4.973 4.470 0.003 0.000 0.284 68 S C -1.862 172.442 174.600 -0.494 0.000 1.160 68 S CA -0.665 57.349 58.200 -0.310 0.000 1.051 68 S CB 0.751 64.011 63.200 0.099 0.000 1.037 68 S HN 0.784 nan 8.310 nan 0.000 0.485 69 L N 7.591 128.508 121.223 -0.509 0.000 2.261 69 L HA 0.641 4.983 4.340 0.003 0.000 0.289 69 L C -0.832 175.977 176.870 -0.102 0.000 1.059 69 L CA -0.224 54.484 54.840 -0.219 0.000 0.816 69 L CB 0.066 42.069 42.059 -0.092 0.000 1.191 69 L HN 0.707 nan 8.230 nan 0.000 0.431 70 Y N 4.473 124.692 120.300 -0.136 0.000 2.562 70 Y HA 0.851 5.403 4.550 0.003 0.000 0.343 70 Y C -0.795 175.060 175.900 -0.074 0.000 1.025 70 Y CA -1.389 56.623 58.100 -0.148 0.000 1.082 70 Y CB 1.099 39.429 38.460 -0.217 0.000 1.264 70 Y HN 0.403 nan 8.280 nan 0.000 0.478 71 V N -0.505 119.462 119.914 0.089 0.000 3.001 71 V HA 0.883 5.005 4.120 0.003 0.000 0.314 71 V C -0.476 175.762 176.094 0.241 0.000 1.099 71 V CA -0.429 61.927 62.300 0.093 0.000 0.989 71 V CB 1.186 32.909 31.823 -0.166 0.000 1.040 71 V HN 1.058 nan 8.190 nan 0.000 0.434 72 S N 0.839 116.700 115.700 0.267 0.000 2.806 72 S HA 0.718 5.190 4.470 0.003 0.000 0.306 72 S C 1.162 175.895 174.600 0.221 0.000 1.167 72 S CA 0.159 58.509 58.200 0.250 0.000 0.847 72 S CB 1.324 64.717 63.200 0.321 0.000 1.216 72 S HN 1.557 nan 8.310 nan 0.000 0.532 73 G N 0.106 109.018 108.800 0.187 0.000 2.422 73 G HA2 0.127 4.089 3.960 0.003 0.000 0.218 73 G HA3 0.127 4.089 3.960 0.003 0.000 0.218 73 G C 0.855 175.948 174.900 0.322 0.000 1.146 73 G CA 0.915 46.132 45.100 0.194 0.000 0.769 73 G HN 1.103 nan 8.290 nan 0.000 0.547 74 G N -1.057 107.926 108.800 0.304 0.000 4.008 74 G HA2 0.446 4.408 3.960 0.003 0.000 0.278 74 G HA3 0.446 4.408 3.960 0.003 0.000 0.278 74 G C 0.116 175.135 174.900 0.198 0.000 1.021 74 G CA -0.311 44.933 45.100 0.241 0.000 0.833 74 G HN 0.317 nan 8.290 nan 0.000 0.454 75 K N -0.107 120.493 120.400 0.333 0.000 2.477 75 K HA 0.676 4.998 4.320 0.003 0.000 0.255 75 K C -1.733 175.052 176.600 0.308 0.000 0.952 75 K CA -0.785 55.648 56.287 0.243 0.000 0.826 75 K CB 3.471 36.127 32.500 0.260 0.000 1.331 75 K HN -0.045 nan 8.250 nan 0.000 0.437 76 V N 0.941 120.914 119.914 0.098 0.000 2.735 76 V HA 0.925 5.047 4.120 0.003 0.000 0.310 76 V C -0.789 175.125 176.094 -0.299 0.000 1.061 76 V CA -0.001 62.274 62.300 -0.041 0.000 0.913 76 V CB 1.613 33.501 31.823 0.108 0.000 1.005 76 V HN 0.944 nan 8.190 nan 0.000 0.428 77 G N 4.266 112.617 108.800 -0.749 0.000 2.495 77 G HA2 0.582 4.544 3.960 0.003 0.000 0.294 77 G HA3 0.582 4.544 3.960 0.003 0.000 0.294 77 G C -1.929 172.686 174.900 -0.475 0.000 1.397 77 G CA -0.109 44.656 45.100 -0.559 0.000 0.790 77 G HN 1.598 nan 8.290 nan 0.000 0.486 78 Y N -1.027 119.234 120.300 -0.066 0.000 2.545 78 Y HA 0.858 5.410 4.550 0.003 0.000 0.348 78 Y C -0.660 175.351 175.900 0.185 0.000 1.002 78 Y CA -1.201 56.917 58.100 0.029 0.000 1.039 78 Y CB 1.797 40.293 38.460 0.060 0.000 1.271 78 Y HN 0.554 nan 8.280 nan 0.000 0.467 79 E N 2.682 122.941 120.200 0.098 0.000 2.256 79 E HA 0.559 4.911 4.350 0.003 0.000 0.267 79 E C -2.018 174.704 176.600 0.203 0.000 0.892 79 E CA -1.198 55.186 56.400 -0.027 0.000 0.775 79 E CB 3.074 32.689 29.700 -0.141 0.000 1.207 79 E HN 0.654 nan 8.360 nan 0.000 0.420 80 L N 2.618 123.965 121.223 0.206 0.000 2.406 80 L HA 0.431 4.773 4.340 0.003 0.000 0.270 80 L C -1.243 175.668 176.870 0.067 0.000 0.982 80 L CA -0.093 54.943 54.840 0.327 0.000 0.843 80 L CB 0.982 43.429 42.059 0.648 0.000 1.225 80 L HN 0.463 nan 8.230 nan 0.000 0.412 81 R N 4.024 124.362 120.500 -0.269 0.000 2.892 81 R HA 0.810 5.152 4.340 0.003 0.000 0.265 81 R C -1.002 174.961 176.300 -0.562 0.000 1.025 81 R CA -1.144 54.660 56.100 -0.493 0.000 0.982 81 R CB 2.378 32.294 30.300 -0.641 0.000 1.185 81 R HN 0.508 nan 8.270 nan 0.000 0.484 82 R N 2.198 122.317 120.500 -0.636 0.000 3.170 82 R HA 0.047 4.389 4.340 0.003 0.000 0.257 82 R C -1.873 174.191 176.300 -0.394 0.000 1.139 82 R CA -0.399 55.388 56.100 -0.521 0.000 1.158 82 R CB 1.258 31.102 30.300 -0.761 0.000 1.269 82 R HN 0.777 nan 8.270 nan 0.000 0.459 83 Q N 1.870 121.540 119.800 -0.216 0.000 3.166 83 Q HA -0.219 4.123 4.340 0.003 0.000 0.025 83 Q C -0.352 175.581 176.000 -0.112 0.000 1.692 83 Q CA 1.926 57.640 55.803 -0.148 0.000 0.233 83 Q CB -0.151 28.501 28.738 -0.144 0.000 1.400 83 Q HN 0.918 nan 8.270 nan 0.000 0.320 84 E N -1.247 118.910 120.200 -0.071 0.000 4.459 84 E HA -0.270 4.082 4.350 0.003 0.000 0.312 84 E C 0.740 177.323 176.600 -0.028 0.000 0.670 84 E CA 1.368 57.742 56.400 -0.043 0.000 1.781 84 E CB -1.556 28.122 29.700 -0.036 0.000 1.823 84 E HN 1.829 nan 8.360 nan 0.000 0.453 85 G N 1.576 110.358 108.800 -0.030 0.000 2.137 85 G HA2 -0.306 3.656 3.960 0.003 0.000 0.237 85 G HA3 -0.306 3.656 3.960 0.003 0.000 0.237 85 G C -0.272 174.629 174.900 0.000 0.000 1.002 85 G CA 0.751 45.843 45.100 -0.014 0.000 0.702 85 G HN 0.421 nan 8.290 nan 0.000 0.515 86 N N -1.266 117.437 118.700 0.005 0.000 2.752 86 N HA 0.566 5.308 4.740 0.003 0.000 0.268 86 N C 0.646 176.183 175.510 0.046 0.000 1.190 86 N CA 1.132 54.196 53.050 0.024 0.000 0.897 86 N CB 0.595 39.095 38.487 0.021 0.000 1.515 86 N HN 1.538 nan 8.380 nan 0.000 0.567 87 G N 1.738 110.579 108.800 0.069 0.000 2.198 87 G HA2 -0.253 3.709 3.960 0.003 0.000 0.257 87 G HA3 -0.253 3.709 3.960 0.003 0.000 0.257 87 G C -0.578 174.434 174.900 0.186 0.000 1.042 87 G CA 0.178 45.355 45.100 0.129 0.000 0.791 87 G HN 0.661 nan 8.290 nan 0.000 0.502 88 D N -0.162 120.291 120.400 0.087 0.000 2.399 88 D HA 0.575 5.217 4.640 0.003 0.000 0.241 88 D C 0.608 176.984 176.300 0.127 0.000 1.133 88 D CA 0.948 54.946 54.000 -0.004 0.000 0.890 88 D CB 0.362 41.139 40.800 -0.038 0.000 1.201 88 D HN 0.629 nan 8.370 nan 0.000 0.432 89 F N -1.496 118.449 119.950 -0.009 0.000 2.693 89 F HA 0.493 5.022 4.527 0.003 0.000 0.309 89 F C -1.348 174.430 175.800 -0.037 0.000 1.129 89 F CA -1.247 56.746 58.000 -0.012 0.000 0.948 89 F CB 1.285 40.288 39.000 0.004 0.000 1.315 89 F HN 0.086 nan 8.300 nan 0.000 0.447 90 N N 1.273 120.082 118.700 0.181 0.000 2.576 90 N HA 0.539 5.281 4.740 0.003 0.000 0.269 90 N C -1.694 173.884 175.510 0.113 0.000 1.058 90 N CA -0.643 52.445 53.050 0.063 0.000 0.860 90 N CB 2.282 40.762 38.487 -0.012 0.000 1.249 90 N HN 0.469 nan 8.380 nan 0.000 0.525 91 V N 1.919 121.923 119.914 0.150 0.000 2.607 91 V HA 0.244 4.366 4.120 0.003 0.000 0.289 91 V C -0.079 175.917 176.094 -0.162 0.000 1.053 91 V CA -0.210 62.069 62.300 -0.035 0.000 0.996 91 V CB 0.967 32.812 31.823 0.037 0.000 0.995 91 V HN 0.741 nan 8.190 nan 0.000 0.476 92 H N 3.788 122.566 119.070 -0.487 0.000 3.277 92 H HA 0.437 4.995 4.556 0.003 0.000 0.329 92 H C -1.226 173.808 175.328 -0.489 0.000 1.034 92 H CA -0.660 55.139 56.048 -0.416 0.000 1.530 92 H CB 0.696 30.356 29.762 -0.170 0.000 1.837 92 H HN 0.866 nan 8.280 nan 0.000 0.493 93 H N 2.748 121.662 119.070 -0.260 0.000 2.539 93 H HA 0.418 4.976 4.556 0.003 0.000 0.332 93 H C -0.649 174.575 175.328 -0.173 0.000 1.031 93 H CA -0.530 55.368 56.048 -0.249 0.000 1.206 93 H CB 1.749 31.395 29.762 -0.193 0.000 1.446 93 H HN 0.595 nan 8.280 nan 0.000 0.496 94 S N 2.322 117.982 115.700 -0.067 0.000 2.638 94 S HA 0.904 5.376 4.470 0.003 0.000 0.274 94 S C -1.195 173.374 174.600 -0.052 0.000 1.157 94 S CA -0.889 57.276 58.200 -0.059 0.000 0.826 94 S CB 2.251 65.441 63.200 -0.018 0.000 1.139 94 S HN 0.752 nan 8.310 nan 0.000 0.474 95 A N 0.783 123.578 122.820 -0.040 0.000 2.455 95 A HA 0.665 4.987 4.320 0.003 0.000 0.300 95 A C -1.373 176.189 177.584 -0.037 0.000 1.040 95 A CA -0.783 51.226 52.037 -0.046 0.000 0.697 95 A CB 1.025 19.986 19.000 -0.066 0.000 1.265 95 A HN 0.796 nan 8.150 nan 0.000 0.407 96 D N 1.733 122.112 120.400 -0.034 0.000 2.417 96 D HA 0.375 5.017 4.640 0.003 0.000 0.250 96 D C 0.257 176.504 176.300 -0.088 0.000 1.166 96 D CA 0.854 54.834 54.000 -0.034 0.000 0.881 96 D CB 1.212 41.999 40.800 -0.022 0.000 1.164 96 D HN 0.709 nan 8.370 nan 0.000 0.467 97 V N -0.501 119.326 119.914 -0.145 0.000 3.159 97 V HA 0.723 4.845 4.120 0.003 0.000 0.308 97 V C -0.217 175.697 176.094 -0.302 0.000 1.190 97 V CA -1.047 61.091 62.300 -0.269 0.000 1.037 97 V CB 1.930 33.480 31.823 -0.455 0.000 1.060 97 V HN 0.525 nan 8.190 nan 0.000 0.437 98 T N -0.278 114.101 114.554 -0.290 0.000 2.786 98 T HA 0.746 5.098 4.350 0.003 0.000 0.283 98 T C -0.812 173.740 174.700 -0.246 0.000 0.992 98 T CA -0.247 61.737 62.100 -0.194 0.000 0.954 98 T CB 0.589 69.418 68.868 -0.065 0.000 0.934 98 T HN 0.502 nan 8.240 nan 0.000 0.440 99 F N 2.391 122.362 119.950 0.036 0.000 2.371 99 F HA 0.419 4.948 4.527 0.003 0.000 0.329 99 F C 1.226 177.025 175.800 -0.001 0.000 1.107 99 F CA -0.999 57.016 58.000 0.025 0.000 1.137 99 F CB 0.687 39.719 39.000 0.054 0.000 1.214 99 F HN 0.511 nan 8.300 nan 0.000 0.536 100 N N 1.770 120.578 118.700 0.179 0.000 2.441 100 N HA 0.049 4.791 4.740 0.003 0.000 0.251 100 N C 1.250 176.805 175.510 0.076 0.000 1.242 100 N CA 0.029 53.128 53.050 0.081 0.000 0.898 100 N CB 0.565 39.067 38.487 0.024 0.000 1.100 100 N HN 0.525 nan 8.380 nan 0.000 0.443 101 R N 0.879 121.407 120.500 0.047 0.000 2.105 101 R HA -0.090 4.252 4.340 0.003 0.000 0.239 101 R C 1.443 177.744 176.300 0.002 0.000 1.135 101 R CA 1.524 57.643 56.100 0.031 0.000 0.967 101 R CB -0.193 30.121 30.300 0.023 0.000 0.861 101 R HN 0.659 nan 8.270 nan 0.000 0.442 102 G N 0.488 109.280 108.800 -0.013 0.000 3.380 102 G HA2 0.212 4.174 3.960 0.003 0.000 0.188 102 G HA3 0.212 4.174 3.960 0.003 0.000 0.188 102 G C -0.184 174.664 174.900 -0.086 0.000 1.892 102 G CA -0.527 44.553 45.100 -0.034 0.000 0.912 102 G HN -0.020 nan 8.290 nan 0.000 0.609 103 I N 1.852 122.366 120.570 -0.093 0.000 2.474 103 I HA 0.240 4.412 4.170 0.003 0.000 0.287 103 I C -0.127 175.853 176.117 -0.229 0.000 1.048 103 I CA -0.137 61.063 61.300 -0.167 0.000 1.383 103 I CB 1.230 39.171 38.000 -0.097 0.000 1.412 103 I HN 0.236 nan 8.210 nan 0.000 0.531 104 N N 3.601 122.015 118.700 -0.476 0.000 2.265 104 N HA 0.572 5.314 4.740 0.003 0.000 0.300 104 N C -1.281 173.975 175.510 -0.423 0.000 1.148 104 N CA -0.640 52.124 53.050 -0.477 0.000 0.772 104 N CB 2.318 40.380 38.487 -0.709 0.000 1.434 104 N HN 0.426 nan 8.380 nan 0.000 0.481 105 T N 1.233 115.727 114.554 -0.099 0.000 2.879 105 T HA 0.517 4.869 4.350 0.003 0.000 0.290 105 T C -0.341 174.468 174.700 0.182 0.000 0.993 105 T CA -0.644 61.477 62.100 0.034 0.000 0.975 105 T CB 1.065 69.956 68.868 0.039 0.000 0.981 105 T HN 0.434 nan 8.240 nan 0.000 0.439 106 L N 0.453 121.838 121.223 0.269 0.000 2.301 106 L HA 1.108 5.450 4.340 0.003 0.000 0.264 106 L C -0.866 176.136 176.870 0.221 0.000 1.016 106 L CA -1.309 53.693 54.840 0.270 0.000 0.821 106 L CB 1.504 43.759 42.059 0.328 0.000 1.346 106 L HN 0.714 nan 8.230 nan 0.000 0.429 107 A N 1.950 124.919 122.820 0.248 0.000 2.427 107 A HA 0.745 5.067 4.320 0.003 0.000 0.298 107 A C -1.602 176.146 177.584 0.273 0.000 1.036 107 A CA -0.419 51.755 52.037 0.229 0.000 0.701 107 A CB 1.444 20.520 19.000 0.127 0.000 1.250 107 A HN 0.925 nan 8.150 nan 0.000 0.412 108 L N 1.802 123.136 121.223 0.185 0.000 2.272 108 L HA 0.629 4.971 4.340 0.003 0.000 0.289 108 L C -0.031 176.875 176.870 0.061 0.000 1.032 108 L CA -0.044 54.869 54.840 0.121 0.000 0.810 108 L CB 1.010 43.105 42.059 0.059 0.000 1.205 108 L HN 0.646 nan 8.230 nan 0.000 0.422 109 K N 6.143 126.592 120.400 0.081 0.000 2.307 109 K HA 0.590 4.912 4.320 0.003 0.000 0.263 109 K C -1.428 175.106 176.600 -0.110 0.000 0.973 109 K CA -0.476 55.825 56.287 0.022 0.000 0.846 109 K CB 0.874 33.489 32.500 0.193 0.000 1.100 109 K HN 0.720 nan 8.250 nan 0.000 0.438 110 I N 3.485 123.909 120.570 -0.242 0.000 2.436 110 I HA 0.238 4.410 4.170 0.003 0.000 0.289 110 I C -0.749 175.263 176.117 -0.175 0.000 1.010 110 I CA -0.709 60.416 61.300 -0.292 0.000 1.098 110 I CB 2.003 39.628 38.000 -0.625 0.000 1.266 110 I HN 0.666 nan 8.210 nan 0.000 0.434 111 E N 6.843 126.985 120.200 -0.096 0.000 2.185 111 E HA 0.219 4.571 4.350 0.003 0.000 0.261 111 E C -0.672 175.910 176.600 -0.031 0.000 0.879 111 E CA -0.835 55.536 56.400 -0.049 0.000 0.756 111 E CB 1.400 31.084 29.700 -0.026 0.000 1.152 111 E HN 0.387 nan 8.360 nan 0.000 0.416 112 K N 3.131 123.523 120.400 -0.014 0.000 2.453 112 K HA 0.095 4.417 4.320 0.003 0.000 0.280 112 K C 0.646 177.247 176.600 0.002 0.000 1.045 112 K CA 1.385 57.674 56.287 0.004 0.000 1.059 112 K CB 0.068 32.581 32.500 0.021 0.000 0.901 112 K HN 0.840 nan 8.250 nan 0.000 0.475 113 G N 3.709 112.510 108.800 0.003 0.000 2.176 113 G HA2 -0.246 3.716 3.960 0.003 0.000 0.253 113 G HA3 -0.246 3.716 3.960 0.003 0.000 0.253 113 G C 0.585 175.483 174.900 -0.005 0.000 0.979 113 G CA 0.410 45.511 45.100 0.000 0.000 0.641 113 G HN 0.646 nan 8.290 nan 0.000 0.530 114 I N -0.950 119.615 120.570 -0.009 0.000 3.650 114 I HA 0.533 4.705 4.170 0.003 0.000 0.261 114 I C 1.634 177.739 176.117 -0.020 0.000 1.154 114 I CA 0.902 62.194 61.300 -0.014 0.000 1.418 114 I CB 0.706 38.699 38.000 -0.013 0.000 1.539 114 I HN 0.767 nan 8.210 nan 0.000 0.449 115 G N 0.907 109.693 108.800 -0.023 0.000 2.384 115 G HA2 0.429 4.391 3.960 0.003 0.000 0.150 115 G HA3 0.429 4.391 3.960 0.003 0.000 0.150 115 G C -1.756 173.122 174.900 -0.037 0.000 1.269 115 G CA 0.036 45.120 45.100 -0.028 0.000 1.094 115 G HN 0.527 nan 8.290 nan 0.000 0.467 116 A N -0.404 122.388 122.820 -0.048 0.000 2.515 116 A HA 0.869 5.191 4.320 0.003 0.000 0.298 116 A C -0.776 176.777 177.584 -0.051 0.000 1.059 116 A CA -0.353 51.664 52.037 -0.035 0.000 0.698 116 A CB 1.776 20.814 19.000 0.063 0.000 1.289 116 A HN 0.690 nan 8.150 nan 0.000 0.404 117 K N 1.167 121.549 120.400 -0.030 0.000 2.422 117 K HA 0.685 5.007 4.320 0.003 0.000 0.251 117 K C -1.464 175.092 176.600 -0.073 0.000 0.933 117 K CA -0.389 55.829 56.287 -0.116 0.000 0.798 117 K CB 2.464 34.867 32.500 -0.161 0.000 1.238 117 K HN 0.629 nan 8.250 nan 0.000 0.428 118 I N 2.953 123.410 120.570 -0.188 0.000 2.433 118 I HA 0.408 4.580 4.170 0.003 0.000 0.292 118 I C -0.844 175.125 176.117 -0.248 0.000 1.001 118 I CA -0.770 60.493 61.300 -0.061 0.000 1.119 118 I CB 0.892 38.896 38.000 0.006 0.000 1.289 118 I HN 0.373 nan 8.210 nan 0.000 0.438 119 F N 6.319 126.286 119.950 0.029 0.000 2.492 119 F HA 0.698 5.227 4.527 0.003 0.000 0.327 119 F C -0.430 175.398 175.800 0.046 0.000 1.079 119 F CA -0.998 57.017 58.000 0.025 0.000 0.967 119 F CB 1.947 40.962 39.000 0.025 0.000 1.169 119 F HN 0.211 nan 8.300 nan 0.000 0.472 120 L N 2.589 123.932 121.223 0.200 0.000 2.505 120 L HA 0.403 4.745 4.340 0.003 0.000 0.266 120 L C -0.249 176.680 176.870 0.100 0.000 0.954 120 L CA -0.514 54.414 54.840 0.147 0.000 0.852 120 L CB 1.600 43.702 42.059 0.073 0.000 1.282 120 L HN 0.749 nan 8.230 nan 0.000 0.403 121 N N 3.850 122.607 118.700 0.095 0.000 2.678 121 N HA -0.228 4.514 4.740 0.003 0.000 0.249 121 N C 0.858 176.397 175.510 0.047 0.000 1.119 121 N CA 0.915 53.998 53.050 0.053 0.000 0.718 121 N CB -0.838 37.668 38.487 0.031 0.000 1.060 121 N HN 1.331 nan 8.380 nan 0.000 0.552 122 G N -2.115 106.730 108.800 0.075 0.000 2.159 122 G HA2 -0.253 3.709 3.960 0.003 0.000 0.227 122 G HA3 -0.253 3.709 3.960 0.003 0.000 0.227 122 G C -0.131 174.824 174.900 0.092 0.000 0.986 122 G CA 0.187 45.328 45.100 0.069 0.000 0.651 122 G HN 0.414 nan 8.290 nan 0.000 0.523 123 S N -0.309 115.447 115.700 0.093 0.000 2.503 123 S HA 0.677 5.149 4.470 0.003 0.000 0.301 123 S C -0.301 174.320 174.600 0.034 0.000 1.087 123 S CA -0.651 57.582 58.200 0.054 0.000 1.042 123 S CB 2.217 65.416 63.200 -0.001 0.000 1.043 123 S HN 0.909 nan 8.310 nan 0.000 0.489 124 L N 4.487 125.670 121.223 -0.066 0.000 2.385 124 L HA 0.300 4.642 4.340 0.003 0.000 0.281 124 L C 0.743 177.482 176.870 -0.219 0.000 1.106 124 L CA 0.204 54.852 54.840 -0.319 0.000 0.856 124 L CB 0.447 42.290 42.059 -0.361 0.000 1.186 124 L HN 0.616 nan 8.230 nan 0.000 0.453 125 V N 1.488 121.273 119.914 -0.216 0.000 3.660 125 V HA 0.427 4.549 4.120 0.003 0.000 0.276 125 V C 0.407 176.416 176.094 -0.143 0.000 1.317 125 V CA 0.293 62.506 62.300 -0.145 0.000 1.097 125 V CB -0.569 31.186 31.823 -0.113 0.000 0.863 125 V HN 0.784 nan 8.190 nan 0.000 0.438 126 K N 0.215 120.503 120.400 -0.187 0.000 2.575 126 K HA 0.541 4.863 4.320 0.003 0.000 0.255 126 K C -1.206 175.283 176.600 -0.185 0.000 0.953 126 K CA 0.042 56.239 56.287 -0.150 0.000 0.840 126 K CB 1.863 34.306 32.500 -0.095 0.000 1.303 126 K HN 0.169 nan 8.250 nan 0.000 0.438 127 T N 3.023 117.483 114.554 -0.156 0.000 2.786 127 T HA 0.445 4.797 4.350 0.003 0.000 0.283 127 T C -1.105 173.505 174.700 -0.150 0.000 0.992 127 T CA -0.632 61.378 62.100 -0.151 0.000 0.954 127 T CB 1.192 69.983 68.868 -0.129 0.000 0.934 127 T HN 0.273 nan 8.240 nan 0.000 0.440 128 V N 3.591 123.399 119.914 -0.177 0.000 2.328 128 V HA 0.323 4.445 4.120 0.003 0.000 0.278 128 V C 0.238 176.245 176.094 -0.146 0.000 1.021 128 V CA -0.690 61.466 62.300 -0.241 0.000 0.838 128 V CB 1.422 32.938 31.823 -0.510 0.000 0.999 128 V HN 0.945 nan 8.190 nan 0.000 0.447 129 S N 4.146 119.781 115.700 -0.107 0.000 2.409 129 S HA 0.367 4.839 4.470 0.003 0.000 0.308 129 S C -0.363 174.207 174.600 -0.049 0.000 1.080 129 S CA -0.285 57.876 58.200 -0.065 0.000 1.081 129 S CB 0.096 63.266 63.200 -0.049 0.000 1.009 129 S HN 0.830 nan 8.310 nan 0.000 0.502 130 D N 3.369 123.748 120.400 -0.036 0.000 2.375 130 D HA 0.281 4.923 4.640 0.003 0.000 0.241 130 D C -2.032 174.265 176.300 -0.005 0.000 1.361 130 D CA -1.857 52.136 54.000 -0.012 0.000 0.995 130 D CB 1.704 42.511 40.800 0.011 0.000 1.312 130 D HN 0.123 nan 8.370 nan 0.000 0.576 131 P HA -0.015 nan 4.420 nan 0.000 0.226 131 P C 0.027 177.326 177.300 -0.001 0.000 1.153 131 P CA 0.463 63.561 63.100 -0.004 0.000 0.777 131 P CB 0.409 32.106 31.700 -0.005 0.000 0.794 132 N N 0.084 118.783 118.700 -0.002 0.000 2.538 132 N HA 0.155 4.897 4.740 0.003 0.000 0.291 132 N C 0.148 175.655 175.510 -0.005 0.000 1.323 132 N CA -0.575 52.470 53.050 -0.008 0.000 0.934 132 N CB 0.026 38.501 38.487 -0.020 0.000 1.255 132 N HN 0.188 nan 8.380 nan 0.000 0.509 133 I N 0.953 121.534 120.570 0.019 0.000 2.634 133 I HA -0.010 4.162 4.170 0.003 0.000 0.284 133 I C 0.109 176.259 176.117 0.055 0.000 1.124 133 I CA 0.203 61.536 61.300 0.054 0.000 1.417 133 I CB 0.494 38.531 38.000 0.062 0.000 1.396 133 I HN -0.041 nan 8.210 nan 0.000 0.571 134 K N 6.075 126.527 120.400 0.088 0.000 2.221 134 K HA 0.533 4.855 4.320 0.003 0.000 0.243 134 K C -0.994 175.774 176.600 0.281 0.000 0.968 134 K CA -0.450 55.913 56.287 0.127 0.000 0.846 134 K CB 1.733 34.251 32.500 0.030 0.000 1.141 134 K HN 0.381 nan 8.250 nan 0.000 0.434 135 F N 0.165 120.145 119.950 0.051 0.000 3.342 135 F HA 0.354 4.882 4.527 0.003 0.000 0.323 135 F C 0.574 176.379 175.800 0.008 0.000 1.398 135 F CA -1.091 56.904 58.000 -0.009 0.000 1.025 135 F CB -0.174 38.778 39.000 -0.081 0.000 1.638 135 F HN 0.320 nan 8.300 nan 0.000 0.473 136 L N 1.114 121.978 121.223 -0.598 0.000 2.083 136 L HA -0.180 4.162 4.340 0.003 0.000 0.209 136 L C 2.078 178.860 176.870 -0.146 0.000 1.083 136 L CA 1.551 56.097 54.840 -0.489 0.000 0.752 136 L CB -0.676 40.931 42.059 -0.754 0.000 0.899 136 L HN 0.608 nan 8.230 nan 0.000 0.433 137 N N 0.636 119.290 118.700 -0.076 0.000 2.334 137 N HA -0.202 4.540 4.740 0.003 0.000 0.187 137 N C 1.579 177.120 175.510 0.051 0.000 1.016 137 N CA 1.148 54.201 53.050 0.004 0.000 0.879 137 N CB 0.177 38.684 38.487 0.034 0.000 0.965 137 N HN 0.380 nan 8.380 nan 0.000 0.438 138 A N 0.567 123.446 122.820 0.098 0.000 2.218 138 A HA 0.180 4.502 4.320 0.003 0.000 0.209 138 A C 1.075 178.768 177.584 0.182 0.000 1.168 138 A CA 0.015 52.160 52.037 0.180 0.000 0.804 138 A CB -0.057 19.112 19.000 0.282 0.000 0.834 138 A HN 0.445 nan 8.150 nan 0.000 0.482 139 I N -4.567 116.066 120.570 0.104 0.000 2.934 139 I HA 0.545 4.717 4.170 0.003 0.000 0.306 139 I C -1.011 175.125 176.117 0.032 0.000 1.110 139 I CA -1.209 60.123 61.300 0.054 0.000 1.019 139 I CB 1.692 39.712 38.000 0.033 0.000 1.227 139 I HN -0.146 nan 8.210 nan 0.000 0.434 140 N N 2.980 121.693 118.700 0.022 0.000 2.514 140 N HA 0.609 5.351 4.740 0.003 0.000 0.277 140 N C -1.368 174.161 175.510 0.031 0.000 1.126 140 N CA -0.138 52.924 53.050 0.020 0.000 0.978 140 N CB 1.028 39.523 38.487 0.014 0.000 1.106 140 N HN 0.462 nan 8.380 nan 0.000 0.461 141 L N 2.146 123.388 121.223 0.031 0.000 2.385 141 L HA 0.446 4.788 4.340 0.003 0.000 0.273 141 L C 0.030 176.924 176.870 0.039 0.000 0.990 141 L CA -0.638 54.231 54.840 0.048 0.000 0.821 141 L CB 1.661 43.753 42.059 0.055 0.000 1.279 141 L HN 0.686 nan 8.230 nan 0.000 0.412 142 N N -0.633 118.096 118.700 0.049 0.000 2.143 142 N HA 0.125 4.867 4.740 0.003 0.000 0.229 142 N C -0.462 175.078 175.510 0.050 0.000 1.294 142 N CA -0.325 52.747 53.050 0.038 0.000 0.883 142 N CB 1.237 39.742 38.487 0.030 0.000 1.148 142 N HN 0.322 nan 8.380 nan 0.000 0.511 143 S N -1.070 114.676 115.700 0.077 0.000 2.572 143 S HA 0.783 5.255 4.470 0.003 0.000 0.274 143 S C -1.123 173.541 174.600 0.107 0.000 1.150 143 S CA -0.546 57.715 58.200 0.101 0.000 0.944 143 S CB 1.055 64.364 63.200 0.183 0.000 1.071 143 S HN 0.449 nan 8.310 nan 0.000 0.479 144 G N 2.416 111.208 108.800 -0.014 0.000 2.617 144 G HA2 0.780 4.742 3.960 0.003 0.000 0.306 144 G HA3 0.780 4.742 3.960 0.003 0.000 0.306 144 G C -1.857 172.873 174.900 -0.283 0.000 1.360 144 G CA -0.421 44.666 45.100 -0.021 0.000 0.983 144 G HN 0.480 nan 8.290 nan 0.000 0.496 145 F N 0.592 120.538 119.950 -0.007 0.000 2.604 145 F HA 0.431 4.960 4.527 0.003 0.000 0.316 145 F C -0.111 175.639 175.800 -0.083 0.000 1.136 145 F CA -0.659 57.314 58.000 -0.045 0.000 0.989 145 F CB 2.323 41.308 39.000 -0.025 0.000 1.258 145 F HN 0.264 nan 8.300 nan 0.000 0.451 146 I N 2.851 123.449 120.570 0.047 0.000 2.312 146 I HA 0.495 4.667 4.170 0.003 0.000 0.291 146 I C 0.782 176.912 176.117 0.023 0.000 1.031 146 I CA 0.242 61.514 61.300 -0.045 0.000 1.293 146 I CB 0.915 38.819 38.000 -0.160 0.000 1.403 146 I HN 0.899 nan 8.210 nan 0.000 0.484 147 G N 5.291 114.074 108.800 -0.027 0.000 2.192 147 G HA2 -0.167 3.795 3.960 0.003 0.000 0.193 147 G HA3 -0.167 3.795 3.960 0.003 0.000 0.193 147 G C -0.089 174.871 174.900 0.101 0.000 0.999 147 G CA 0.041 45.176 45.100 0.058 0.000 0.659 147 G HN 0.723 nan 8.290 nan 0.000 0.503 148 K N -1.310 119.123 120.400 0.055 0.000 2.772 148 K HA 0.563 4.885 4.320 0.003 0.000 0.292 148 K C -1.484 175.125 176.600 0.015 0.000 1.049 148 K CA -0.755 55.536 56.287 0.007 0.000 0.846 148 K CB 0.405 32.829 32.500 -0.126 0.000 1.514 148 K HN 0.104 nan 8.250 nan 0.000 0.373 149 T N 1.357 115.897 114.554 -0.024 0.000 2.758 149 T HA 0.133 4.485 4.350 0.003 0.000 0.285 149 T C -1.154 173.444 174.700 -0.171 0.000 0.981 149 T CA -0.236 61.829 62.100 -0.059 0.000 0.965 149 T CB 0.980 69.766 68.868 -0.136 0.000 0.927 149 T HN 0.550 nan 8.240 nan 0.000 0.448 150 D N 3.285 123.633 120.400 -0.086 0.000 2.382 150 D HA 0.123 4.765 4.640 0.003 0.000 0.259 150 D C 0.212 176.447 176.300 -0.109 0.000 1.224 150 D CA 0.181 54.105 54.000 -0.127 0.000 0.894 150 D CB 0.431 41.261 40.800 0.051 0.000 1.127 150 D HN 0.373 nan 8.370 nan 0.000 0.487 151 R N 2.412 122.818 120.500 -0.158 0.000 2.912 151 R HA 0.677 5.019 4.340 0.003 0.000 0.262 151 R C 1.121 177.371 176.300 -0.085 0.000 1.057 151 R CA -0.699 55.317 56.100 -0.140 0.000 0.981 151 R CB 1.104 31.277 30.300 -0.212 0.000 1.201 151 R HN 0.369 nan 8.270 nan 0.000 0.484 152 A N 1.190 123.967 122.820 -0.070 0.000 1.891 152 A HA -0.330 3.992 4.320 0.003 0.000 0.221 152 A C 1.093 178.674 177.584 -0.005 0.000 1.394 152 A CA 2.936 54.956 52.037 -0.028 0.000 0.730 152 A CB -0.602 18.386 19.000 -0.019 0.000 0.845 152 A HN 0.955 nan 8.150 nan 0.000 0.471 153 N N -5.834 112.884 118.700 0.029 0.000 2.482 153 N HA 0.005 4.747 4.740 0.003 0.000 0.323 153 N C 0.994 176.505 175.510 0.001 0.000 0.737 153 N CA 0.700 53.751 53.050 0.002 0.000 0.805 153 N CB -0.552 37.937 38.487 0.003 0.000 2.448 153 N HN 0.469 nan 8.380 nan 0.000 1.180 154 G N -0.674 108.156 108.800 0.050 0.000 3.277 154 G HA2 0.235 4.197 3.960 0.003 0.000 0.243 154 G HA3 0.235 4.197 3.960 0.003 0.000 0.243 154 G C -0.674 174.144 174.900 -0.137 0.000 1.107 154 G CA 0.142 45.219 45.100 -0.038 0.000 0.771 154 G HN 0.138 nan 8.290 nan 0.000 0.544 155 Y N 0.150 120.372 120.300 -0.129 0.000 2.387 155 Y HA 0.372 4.924 4.550 0.003 0.000 0.336 155 Y C 0.191 175.927 175.900 -0.273 0.000 1.067 155 Y CA -1.290 56.707 58.100 -0.172 0.000 1.114 155 Y CB 1.390 39.760 38.460 -0.151 0.000 1.208 155 Y HN -0.026 nan 8.280 nan 0.000 0.458 156 N N 2.406 120.968 118.700 -0.230 0.000 2.438 156 N HA -0.038 4.704 4.740 0.003 0.000 0.267 156 N C 0.018 175.048 175.510 -0.800 0.000 1.222 156 N CA 0.496 53.287 53.050 -0.431 0.000 0.930 156 N CB 0.490 38.743 38.487 -0.390 0.000 1.083 156 N HN 0.697 nan 8.380 nan 0.000 0.476 157 E N 3.155 123.007 120.200 -0.579 0.000 2.463 157 E HA -0.022 4.330 4.350 0.003 0.000 0.193 157 E C -0.606 175.762 176.600 -0.386 0.000 1.041 157 E CA -0.218 55.864 56.400 -0.531 0.000 0.879 157 E CB -0.146 29.365 29.700 -0.314 0.000 0.997 157 E HN 0.636 nan 8.360 nan 0.000 0.478 158 Y N -0.273 119.948 120.300 -0.131 0.000 3.027 158 Y HA -0.240 4.312 4.550 0.003 0.000 0.195 158 Y C -0.033 175.840 175.900 -0.045 0.000 1.381 158 Y CA -0.065 57.978 58.100 -0.097 0.000 1.015 158 Y CB -2.559 35.830 38.460 -0.119 0.000 1.329 158 Y HN 0.164 nan 8.280 nan 0.000 0.462 159 L N 1.186 122.431 121.223 0.037 0.000 2.477 159 L HA 0.076 4.418 4.340 0.003 0.000 0.272 159 L C 0.694 177.620 176.870 0.093 0.000 1.157 159 L CA 0.195 55.055 54.840 0.032 0.000 0.889 159 L CB 0.115 42.154 42.059 -0.033 0.000 1.158 159 L HN 0.370 nan 8.230 nan 0.000 0.473 160 F N 4.745 124.683 119.950 -0.019 0.000 2.385 160 F HA 0.521 5.049 4.527 0.003 0.000 0.336 160 F C 0.111 175.904 175.800 -0.012 0.000 1.100 160 F CA -0.456 57.533 58.000 -0.018 0.000 1.116 160 F CB 0.819 39.801 39.000 -0.030 0.000 1.166 160 F HN 0.359 nan 8.300 nan 0.000 0.511 161 R N 3.649 123.567 120.500 -0.969 0.000 2.575 161 R HA 0.691 5.033 4.340 0.003 0.000 0.293 161 R C -0.430 175.223 176.300 -1.078 0.000 0.983 161 R CA -0.366 55.284 56.100 -0.750 0.000 0.887 161 R CB 1.769 31.862 30.300 -0.345 0.000 1.184 161 R HN 1.067 nan 8.270 nan 0.000 0.445 162 G N 1.826 110.267 108.800 -0.599 0.000 2.260 162 G HA2 -0.098 3.864 3.960 0.003 0.000 0.250 162 G HA3 -0.098 3.864 3.960 0.003 0.000 0.250 162 G C -1.744 173.253 174.900 0.162 0.000 1.340 162 G CA -0.950 44.003 45.100 -0.246 0.000 1.056 162 G HN 0.478 nan 8.290 nan 0.000 0.471 163 N N 0.084 118.977 118.700 0.321 0.000 2.292 163 N HA 0.653 5.395 4.740 0.003 0.000 0.303 163 N C -0.841 174.872 175.510 0.338 0.000 1.140 163 N CA -0.539 52.693 53.050 0.302 0.000 0.788 163 N CB 2.046 40.632 38.487 0.164 0.000 1.361 163 N HN 0.454 nan 8.380 nan 0.000 0.489 164 I N 1.443 122.134 120.570 0.201 0.000 2.390 164 I HA 0.081 4.253 4.170 0.003 0.000 0.283 164 I C 1.117 177.291 176.117 0.095 0.000 1.016 164 I CA -0.352 61.006 61.300 0.097 0.000 1.151 164 I CB 1.556 39.550 38.000 -0.010 0.000 1.293 164 I HN 0.519 nan 8.210 nan 0.000 0.458 165 D N 6.523 126.962 120.400 0.065 0.000 2.097 165 D HA -0.105 4.537 4.640 0.003 0.000 0.197 165 D C 0.118 176.548 176.300 0.216 0.000 0.984 165 D CA 1.751 55.816 54.000 0.108 0.000 0.826 165 D CB 0.411 41.256 40.800 0.075 0.000 0.973 165 D HN 0.430 nan 8.370 nan 0.000 0.460 166 F N -1.680 118.339 119.950 0.116 0.000 2.713 166 F HA 0.583 5.112 4.527 0.003 0.000 0.311 166 F C -1.345 174.534 175.800 0.130 0.000 1.141 166 F CA -1.563 56.506 58.000 0.116 0.000 0.939 166 F CB 1.189 40.247 39.000 0.097 0.000 1.325 166 F HN -0.213 nan 8.300 nan 0.000 0.453 167 M N 2.980 122.844 119.600 0.441 0.000 2.164 167 M HA 0.468 4.950 4.480 0.003 0.000 0.260 167 M C -2.579 173.939 176.300 0.363 0.000 0.974 167 M CA -0.099 55.400 55.300 0.331 0.000 1.020 167 M CB 1.536 34.284 32.600 0.247 0.000 1.903 167 M HN 0.661 nan 8.290 nan 0.000 0.469 168 N N 5.211 124.123 118.700 0.354 0.000 2.392 168 N HA 0.710 5.452 4.740 0.003 0.000 0.283 168 N C -1.362 174.151 175.510 0.005 0.000 1.003 168 N CA -0.620 52.483 53.050 0.088 0.000 0.892 168 N CB 1.836 40.360 38.487 0.062 0.000 1.193 168 N HN 0.590 nan 8.380 nan 0.000 0.487 169 I N 2.546 123.025 120.570 -0.152 0.000 2.404 169 I HA 0.358 4.530 4.170 0.003 0.000 0.293 169 I C -0.928 175.058 176.117 -0.219 0.000 0.992 169 I CA -0.745 60.515 61.300 -0.066 0.000 1.149 169 I CB 0.765 38.738 38.000 -0.044 0.000 1.315 169 I HN 0.397 nan 8.210 nan 0.000 0.446 170 Y N 2.852 123.208 120.300 0.092 0.000 2.509 170 Y HA 0.243 4.795 4.550 0.003 0.000 0.341 170 Y C 0.751 176.708 175.900 0.095 0.000 1.038 170 Y CA -0.904 57.237 58.100 0.069 0.000 1.089 170 Y CB 1.246 39.719 38.460 0.023 0.000 1.241 170 Y HN 0.602 nan 8.280 nan 0.000 0.468 171 D N -0.916 119.619 120.400 0.226 0.000 2.339 171 D HA 0.047 4.689 4.640 0.003 0.000 0.217 171 D C -0.182 176.198 176.300 0.132 0.000 1.050 171 D CA 0.367 54.471 54.000 0.174 0.000 0.856 171 D CB 0.324 41.199 40.800 0.125 0.000 0.922 171 D HN 0.139 nan 8.370 nan 0.000 0.518 172 K N 0.335 120.808 120.400 0.122 0.000 2.385 172 K HA 0.331 4.653 4.320 0.003 0.000 0.248 172 K C -1.980 174.626 176.600 0.010 0.000 0.955 172 K CA -2.195 54.122 56.287 0.051 0.000 0.816 172 K CB 2.156 34.670 32.500 0.024 0.000 1.250 172 K HN -0.334 nan 8.250 nan 0.000 0.434 173 P HA -0.225 nan 4.420 nan 0.000 0.216 173 P C -0.044 177.200 177.300 -0.092 0.000 1.167 173 P CA 1.109 64.180 63.100 -0.048 0.000 0.914 173 P CB 0.201 31.881 31.700 -0.034 0.000 0.793 174 V N -1.732 118.109 119.914 -0.123 0.000 3.401 174 V HA -0.141 3.981 4.120 0.003 0.000 0.488 174 V C 0.129 176.147 176.094 -0.126 0.000 0.682 174 V CA -0.174 62.008 62.300 -0.197 0.000 2.033 174 V CB -1.421 30.178 31.823 -0.374 0.000 2.477 174 V HN 0.479 nan 8.190 nan 0.000 0.503 175 S N 4.136 119.776 115.700 -0.099 0.000 2.558 175 S HA 0.170 4.642 4.470 0.003 0.000 0.287 175 S C 0.770 175.336 174.600 -0.057 0.000 1.321 175 S CA 0.537 58.712 58.200 -0.042 0.000 1.048 175 S CB 1.133 64.322 63.200 -0.018 0.000 0.844 175 S HN 0.976 nan 8.310 nan 0.000 0.512 176 D N 1.721 122.123 120.400 0.003 0.000 2.104 176 D HA -0.170 4.472 4.640 0.003 0.000 0.194 176 D C 1.901 178.174 176.300 -0.045 0.000 0.994 176 D CA 1.444 55.465 54.000 0.035 0.000 0.830 176 D CB -0.521 40.415 40.800 0.226 0.000 0.959 176 D HN 0.739 nan 8.370 nan 0.000 0.452 177 N N -0.174 118.529 118.700 0.006 0.000 2.018 177 N HA -0.260 4.482 4.740 0.003 0.000 0.196 177 N C 2.012 177.502 175.510 -0.034 0.000 1.043 177 N CA 1.271 54.322 53.050 0.002 0.000 0.856 177 N CB -0.434 38.066 38.487 0.021 0.000 1.042 177 N HN 0.244 nan 8.380 nan 0.000 0.423 178 Y N 1.578 121.799 120.300 -0.131 0.000 2.114 178 Y HA -0.148 4.404 4.550 0.003 0.000 0.282 178 Y C 2.485 178.266 175.900 -0.199 0.000 1.165 178 Y CA 1.629 59.640 58.100 -0.148 0.000 1.148 178 Y CB -0.491 37.870 38.460 -0.166 0.000 0.972 178 Y HN 0.098 nan 8.280 nan 0.000 0.504 179 L N -0.575 120.478 121.223 -0.283 0.000 2.083 179 L HA -0.233 4.109 4.340 0.003 0.000 0.209 179 L C 2.419 179.009 176.870 -0.468 0.000 1.083 179 L CA 1.118 55.644 54.840 -0.523 0.000 0.752 179 L CB -0.610 40.844 42.059 -1.009 0.000 0.899 179 L HN 0.321 nan 8.230 nan 0.000 0.433 180 L N -0.689 120.345 121.223 -0.315 0.000 2.083 180 L HA -0.198 4.144 4.340 0.003 0.000 0.209 180 L C 2.793 179.597 176.870 -0.110 0.000 1.083 180 L CA 1.280 56.075 54.840 -0.076 0.000 0.752 180 L CB -0.398 41.681 42.059 0.033 0.000 0.899 180 L HN 0.172 nan 8.230 nan 0.000 0.433 181 R N -0.289 120.096 120.500 -0.193 0.000 2.073 181 R HA -0.150 4.192 4.340 0.003 0.000 0.229 181 R C 2.315 178.466 176.300 -0.248 0.000 1.120 181 R CA 1.089 57.071 56.100 -0.197 0.000 0.967 181 R CB -0.060 30.119 30.300 -0.202 0.000 0.862 181 R HN 0.046 nan 8.270 nan 0.000 0.436 182 K N 0.177 120.325 120.400 -0.420 0.000 2.001 182 K HA -0.097 4.225 4.320 0.003 0.000 0.208 182 K C 2.021 178.567 176.600 -0.089 0.000 1.048 182 K CA 2.215 58.313 56.287 -0.316 0.000 0.932 182 K CB -0.464 31.756 32.500 -0.466 0.000 0.715 182 K HN 0.244 nan 8.250 nan 0.000 0.437 183 T N -2.475 112.038 114.554 -0.069 0.000 2.833 183 T HA -0.058 4.294 4.350 0.003 0.000 0.269 183 T C 2.027 176.736 174.700 0.015 0.000 1.054 183 T CA 1.172 63.285 62.100 0.023 0.000 1.135 183 T CB -0.916 67.992 68.868 0.068 0.000 0.869 183 T HN 0.261 nan 8.240 nan 0.000 0.466 184 G N 1.102 109.892 108.800 -0.017 0.000 2.535 184 G HA2 -0.088 3.874 3.960 0.003 0.000 0.218 184 G HA3 -0.088 3.874 3.960 0.003 0.000 0.218 184 G C 1.347 176.242 174.900 -0.009 0.000 1.122 184 G CA 0.381 45.475 45.100 -0.008 0.000 0.769 184 G HN 0.654 nan 8.290 nan 0.000 0.549 185 E N 0.077 120.272 120.200 -0.010 0.000 2.338 185 E HA -0.068 4.284 4.350 0.003 0.000 0.197 185 E C 1.568 178.174 176.600 0.011 0.000 1.007 185 E CA 1.207 57.609 56.400 0.003 0.000 0.849 185 E CB 0.020 29.729 29.700 0.016 0.000 0.774 185 E HN 0.520 nan 8.360 nan 0.000 0.506 186 T N -1.960 112.601 114.554 0.011 0.000 3.313 186 T HA 0.372 4.724 4.350 0.003 0.000 0.263 186 T C 0.338 175.040 174.700 0.004 0.000 0.983 186 T CA -0.334 61.768 62.100 0.003 0.000 0.963 186 T CB 0.311 69.171 68.868 -0.013 0.000 1.141 186 T HN 0.009 nan 8.240 nan 0.000 0.526 187 K N 0.000 120.403 120.400 0.006 0.000 2.780 187 K HA 0.000 4.322 4.320 0.003 0.000 0.191 187 K CA 0.000 56.291 56.287 0.006 0.000 0.838 187 K CB 0.000 32.502 32.500 0.004 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543