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 1cov_1_1 DATA FIRST_RESID 13 DATA SEQUENCE RVADTVGTGP TNSEAIPALT AAETGHTSQV VPSDTMQTRH VKNYHSRSES DATA SEQUENCE TIENFLCRSA CVYFTEYENS GAKRYAEWVI TPRQAAQLRR KLEFFTYVRF DATA SEQUENCE DLELTFVITS TQQPSTTQNQ DAQILTHQIM YVPPGGPVPD KVDSYVWQTS DATA SEQUENCE TNPSVFWTEG NAPPRMSVPF LSIGNAYSNF YDGWSEFSRN GVYGINTLNN DATA SEQUENCE MGTLYARHVN AGSTGPIKST IRIYFKPKHV KAWIPRPPRL CQYEKAKNVN DATA SEQUENCE FQPSGVTTTR QSITTMTNT 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 13 R HA 0.000 nan 4.340 nan 0.000 0.208 13 R C 0.000 176.316 176.300 0.026 0.000 0.893 13 R CA 0.000 56.126 56.100 0.044 0.000 0.921 13 R CB 0.000 30.328 30.300 0.047 0.000 0.687 14 V N 1.367 121.297 119.914 0.025 0.000 2.716 14 V HA 0.610 4.730 4.120 0.000 0.000 0.304 14 V C 0.021 176.086 176.094 -0.048 0.000 1.053 14 V CA -0.399 61.903 62.300 0.004 0.000 0.984 14 V CB 1.657 33.507 31.823 0.046 0.000 1.021 14 V HN 0.870 nan 8.190 nan 0.000 0.467 15 A N 3.296 126.089 122.820 -0.045 0.000 2.450 15 A HA 0.403 4.723 4.320 0.000 0.000 0.255 15 A C -0.155 177.371 177.584 -0.097 0.000 1.096 15 A CA -0.541 51.461 52.037 -0.058 0.000 0.778 15 A CB -0.133 18.848 19.000 -0.032 0.000 1.031 15 A HN 0.835 nan 8.150 nan 0.000 0.494 16 D N 1.677 122.011 120.400 -0.111 0.000 2.339 16 D HA 0.379 5.019 4.640 0.000 0.000 0.245 16 D C 0.616 176.863 176.300 -0.087 0.000 1.115 16 D CA 0.278 54.182 54.000 -0.160 0.000 0.917 16 D CB 0.652 41.350 40.800 -0.169 0.000 1.192 16 D HN 0.580 nan 8.370 nan 0.000 0.428 17 T N -2.151 112.334 114.554 -0.116 0.000 2.889 17 T HA 0.450 4.800 4.350 0.000 0.000 0.291 17 T C 0.297 175.043 174.700 0.078 0.000 0.995 17 T CA -0.938 61.141 62.100 -0.034 0.000 1.092 17 T CB 0.841 69.680 68.868 -0.048 0.000 0.954 17 T HN 0.080 nan 8.240 nan 0.000 0.506 18 V N 2.253 122.220 119.914 0.089 0.000 2.607 18 V HA 0.562 4.682 4.120 0.000 0.000 0.289 18 V C 1.315 177.458 176.094 0.081 0.000 1.053 18 V CA -0.832 61.538 62.300 0.117 0.000 0.996 18 V CB 1.144 32.995 31.823 0.045 0.000 0.995 18 V HN 1.182 nan 8.190 nan 0.000 0.476 19 G N 2.832 111.681 108.800 0.082 0.000 2.334 19 G HA2 0.423 4.383 3.960 0.000 0.000 0.261 19 G HA3 0.423 4.383 3.960 0.000 0.000 0.261 19 G C -0.035 174.877 174.900 0.020 0.000 1.257 19 G CA 0.037 45.168 45.100 0.051 0.000 0.935 19 G HN 0.679 nan 8.290 nan 0.000 0.480 20 T N 1.304 115.868 114.554 0.017 0.000 2.912 20 T HA 0.746 5.096 4.350 0.000 0.000 0.288 20 T C 0.685 175.388 174.700 0.006 0.000 1.030 20 T CA 0.082 62.187 62.100 0.008 0.000 1.020 20 T CB 2.041 70.914 68.868 0.008 0.000 1.056 20 T HN 0.726 nan 8.240 nan 0.000 0.480 21 G N 1.242 110.044 108.800 0.003 0.000 3.175 21 G HA2 0.769 4.729 3.960 0.000 0.000 0.255 21 G HA3 0.769 4.729 3.960 0.000 0.000 0.255 21 G C -2.661 172.240 174.900 0.002 0.000 1.352 21 G CA -1.408 43.693 45.100 0.002 0.000 1.037 21 G HN 0.541 nan 8.290 nan 0.000 0.556 22 P HA 0.389 nan 4.420 nan 0.000 0.274 22 P C -0.704 176.597 177.300 0.000 0.000 1.260 22 P CA 0.184 63.285 63.100 0.001 0.000 0.793 22 P CB 1.127 32.827 31.700 0.001 0.000 1.048 23 T N 0.846 115.400 114.554 0.000 0.000 2.885 23 T HA 0.356 4.706 4.350 0.000 0.000 0.322 23 T C -0.824 173.876 174.700 0.000 0.000 1.387 23 T CA -0.335 61.766 62.100 0.000 0.000 1.041 23 T CB 0.941 69.810 68.868 0.001 0.000 1.287 23 T HN 0.477 nan 8.240 nan 0.000 0.491 24 N N 1.824 120.524 118.700 -0.000 0.000 2.785 24 N HA 0.274 5.014 4.740 0.000 0.000 0.224 24 N C -0.987 174.523 175.510 -0.000 0.000 1.448 24 N CA -0.192 52.858 53.050 -0.000 0.000 0.748 24 N CB 0.678 39.165 38.487 -0.000 0.000 1.385 24 N HN 0.752 nan 8.380 nan 0.000 0.538 25 S N -0.237 115.463 115.700 -0.000 0.000 2.851 25 S HA 0.485 4.956 4.470 0.000 0.000 0.317 25 S C 0.596 175.196 174.600 -0.001 0.000 1.144 25 S CA -0.711 57.489 58.200 -0.001 0.000 0.862 25 S CB 1.186 64.386 63.200 -0.001 0.000 1.259 25 S HN 0.259 nan 8.310 nan 0.000 0.564 26 E N -0.090 120.109 120.200 -0.001 0.000 2.463 26 E HA 0.408 4.758 4.350 0.000 0.000 0.193 26 E C 0.428 177.027 176.600 -0.001 0.000 1.041 26 E CA -0.252 56.147 56.400 -0.001 0.000 0.879 26 E CB 0.108 29.806 29.700 -0.002 0.000 0.997 26 E HN 0.652 nan 8.360 nan 0.000 0.478 27 A N 2.401 125.221 122.820 -0.001 0.000 2.404 27 A HA 0.414 4.734 4.320 0.000 0.000 0.273 27 A C 0.306 177.891 177.584 0.001 0.000 1.144 27 A CA -0.605 51.432 52.037 -0.000 0.000 0.806 27 A CB -0.412 18.588 19.000 0.000 0.000 1.080 27 A HN 0.473 nan 8.150 nan 0.000 0.509 28 I N 1.302 121.872 120.570 0.001 0.000 2.621 28 I HA 0.386 4.556 4.170 0.000 0.000 0.276 28 I C -2.422 173.698 176.117 0.005 0.000 1.118 28 I CA -1.871 59.430 61.300 0.002 0.000 1.159 28 I CB 1.436 39.437 38.000 0.001 0.000 1.357 28 I HN 0.261 nan 8.210 nan 0.000 0.513 29 P HA 0.041 nan 4.420 nan 0.000 0.223 29 P C 1.511 178.821 177.300 0.016 0.000 1.151 29 P CA 0.897 64.005 63.100 0.013 0.000 0.787 29 P CB 0.482 32.190 31.700 0.012 0.000 0.788 30 A N -1.106 121.722 122.820 0.012 0.000 1.984 30 A HA 0.109 4.429 4.320 0.000 0.000 0.214 30 A C 0.963 178.554 177.584 0.013 0.000 1.173 30 A CA 0.382 52.426 52.037 0.012 0.000 0.673 30 A CB -0.654 18.351 19.000 0.008 0.000 0.830 30 A HN 0.111 nan 8.150 nan 0.000 0.453 31 L N 0.308 121.537 121.223 0.010 0.000 2.276 31 L HA 0.501 4.841 4.340 0.000 0.000 0.286 31 L C 0.381 177.256 176.870 0.008 0.000 1.061 31 L CA -0.231 54.614 54.840 0.008 0.000 0.807 31 L CB 1.600 43.661 42.059 0.004 0.000 1.177 31 L HN 0.248 nan 8.230 nan 0.000 0.429 32 T N 1.763 116.324 114.554 0.011 0.000 2.618 32 T HA 0.790 5.140 4.350 0.000 0.000 0.293 32 T C -1.727 172.977 174.700 0.008 0.000 1.093 32 T CA -0.223 61.883 62.100 0.010 0.000 1.061 32 T CB 1.777 70.665 68.868 0.033 0.000 1.498 32 T HN 0.554 nan 8.240 nan 0.000 0.494 33 A N 0.766 123.590 122.820 0.007 0.000 2.702 33 A HA 0.728 5.048 4.320 0.000 0.000 0.305 33 A C 0.806 178.403 177.584 0.022 0.000 1.213 33 A CA 0.141 52.182 52.037 0.007 0.000 0.745 33 A CB 0.289 19.285 19.000 -0.006 0.000 1.161 33 A HN 1.153 nan 8.150 nan 0.000 0.445 34 A N 1.472 124.311 122.820 0.031 0.000 2.259 34 A HA 0.026 4.346 4.320 0.000 0.000 0.212 34 A C 1.340 178.946 177.584 0.036 0.000 1.178 34 A CA 1.569 53.633 52.037 0.045 0.000 0.734 34 A CB -0.231 18.788 19.000 0.033 0.000 0.774 34 A HN 0.755 nan 8.150 nan 0.000 0.481 35 E N -0.462 119.752 120.200 0.023 0.000 2.274 35 E HA -0.098 4.252 4.350 0.000 0.000 0.194 35 E C 2.097 178.711 176.600 0.022 0.000 0.996 35 E CA 1.358 57.768 56.400 0.017 0.000 0.840 35 E CB -0.526 29.180 29.700 0.009 0.000 0.772 35 E HN 0.799 nan 8.360 nan 0.000 0.491 36 T N -2.639 111.932 114.554 0.028 0.000 2.929 36 T HA -0.050 4.300 4.350 0.000 0.000 0.271 36 T C 1.722 176.457 174.700 0.059 0.000 1.085 36 T CA 0.723 62.841 62.100 0.031 0.000 1.125 36 T CB -0.387 68.486 68.868 0.008 0.000 0.874 36 T HN 0.292 nan 8.240 nan 0.000 0.494 37 G N 1.490 110.331 108.800 0.069 0.000 2.149 37 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 37 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 37 G C -0.133 174.829 174.900 0.103 0.000 1.018 37 G CA 0.210 45.348 45.100 0.063 0.000 0.728 37 G HN 1.050 nan 8.290 nan 0.000 0.508 38 H N 0.413 119.484 119.070 0.002 0.000 2.547 38 H HA 0.613 5.170 4.556 0.000 0.000 0.342 38 H C -0.192 175.137 175.328 0.002 0.000 1.048 38 H CA 0.239 56.289 56.048 0.003 0.000 1.204 38 H CB 1.329 31.093 29.762 0.004 0.000 1.493 38 H HN 0.037 nan 8.280 nan 0.000 0.511 39 T N 3.850 118.195 114.554 -0.349 0.000 2.870 39 T HA 0.087 4.437 4.350 0.000 0.000 0.300 39 T C 0.675 175.162 174.700 -0.355 0.000 0.989 39 T CA -0.110 61.840 62.100 -0.250 0.000 1.139 39 T CB 0.263 69.020 68.868 -0.185 0.000 0.920 39 T HN 0.682 nan 8.240 nan 0.000 0.537 40 S N 3.543 119.200 115.700 -0.072 0.000 2.579 40 S HA 0.060 4.530 4.470 0.000 0.000 0.275 40 S C 0.533 175.121 174.600 -0.019 0.000 1.345 40 S CA -0.482 57.740 58.200 0.035 0.000 1.031 40 S CB 0.601 63.838 63.200 0.062 0.000 0.892 40 S HN 0.603 nan 8.310 nan 0.000 0.529 41 Q N 1.638 121.456 119.800 0.030 0.000 2.186 41 Q HA 0.280 4.620 4.340 0.000 0.000 0.241 41 Q C -0.284 175.726 176.000 0.017 0.000 0.849 41 Q CA -0.236 55.571 55.803 0.008 0.000 1.053 41 Q CB 0.354 29.103 28.738 0.019 0.000 1.146 41 Q HN 0.604 nan 8.270 nan 0.000 0.475 42 V N 1.657 121.583 119.914 0.019 0.000 2.872 42 V HA 0.114 4.234 4.120 0.000 0.000 0.307 42 V C 0.688 176.785 176.094 0.006 0.000 1.072 42 V CA -0.124 62.185 62.300 0.015 0.000 1.148 42 V CB 0.836 32.669 31.823 0.015 0.000 0.954 42 V HN 0.178 nan 8.190 nan 0.000 0.490 43 V N 2.249 122.166 119.914 0.005 0.000 3.040 43 V HA 0.567 4.687 4.120 0.000 0.000 0.312 43 V C -1.629 174.465 176.094 -0.000 0.000 1.115 43 V CA -1.742 60.558 62.300 -0.000 0.000 0.998 43 V CB 1.600 33.422 31.823 -0.002 0.000 1.042 43 V HN 0.566 nan 8.190 nan 0.000 0.433 44 P HA -0.207 nan 4.420 nan 0.000 0.218 44 P C 1.617 178.917 177.300 -0.001 0.000 1.154 44 P CA 2.489 65.587 63.100 -0.003 0.000 0.872 44 P CB -0.062 31.633 31.700 -0.008 0.000 0.790 45 S N 0.137 115.837 115.700 0.000 0.000 2.423 45 S HA -0.179 4.291 4.470 0.000 0.000 0.238 45 S C 1.517 176.119 174.600 0.004 0.000 1.028 45 S CA 1.676 59.879 58.200 0.004 0.000 1.000 45 S CB -0.923 62.281 63.200 0.007 0.000 0.797 45 S HN 0.282 nan 8.310 nan 0.000 0.487 46 D N 1.236 121.638 120.400 0.004 0.000 2.234 46 D HA -0.008 4.633 4.640 0.000 0.000 0.205 46 D C 1.685 177.988 176.300 0.005 0.000 0.962 46 D CA 1.534 55.537 54.000 0.005 0.000 0.855 46 D CB -0.204 40.600 40.800 0.008 0.000 0.951 46 D HN 0.650 nan 8.370 nan 0.000 0.500 47 T N -1.836 112.720 114.554 0.004 0.000 3.228 47 T HA 0.427 4.777 4.350 0.000 0.000 0.278 47 T C 0.552 175.254 174.700 0.002 0.000 1.014 47 T CA -0.515 61.587 62.100 0.003 0.000 0.904 47 T CB -0.164 68.706 68.868 0.004 0.000 1.110 47 T HN 0.134 nan 8.240 nan 0.000 0.541 48 M N -1.367 118.235 119.600 0.002 0.000 3.069 48 M HA 0.429 4.909 4.480 0.000 0.000 0.274 48 M C -2.267 174.035 176.300 0.002 0.000 1.146 48 M CA -0.975 54.326 55.300 0.002 0.000 0.807 48 M CB 1.446 34.047 32.600 0.001 0.000 1.621 48 M HN -0.228 nan 8.290 nan 0.000 0.521 49 Q N 1.586 121.387 119.800 0.003 0.000 2.322 49 Q HA 0.483 4.823 4.340 0.000 0.000 0.256 49 Q C -0.843 175.159 176.000 0.004 0.000 0.960 49 Q CA -0.167 55.638 55.803 0.004 0.000 0.934 49 Q CB 1.714 30.454 28.738 0.004 0.000 1.200 49 Q HN 0.601 nan 8.270 nan 0.000 0.435 50 T N 2.264 116.822 114.554 0.007 0.000 2.944 50 T HA 0.510 4.860 4.350 0.000 0.000 0.284 50 T C -0.018 174.691 174.700 0.016 0.000 1.010 50 T CA -0.781 61.323 62.100 0.007 0.000 1.025 50 T CB 0.919 69.792 68.868 0.007 0.000 1.079 50 T HN 0.582 nan 8.240 nan 0.000 0.516 51 R N 0.518 121.026 120.500 0.013 0.000 2.758 51 R HA 0.468 4.808 4.340 0.000 0.000 0.265 51 R C -0.304 176.026 176.300 0.050 0.000 1.016 51 R CA -0.943 55.174 56.100 0.028 0.000 1.040 51 R CB 0.793 31.099 30.300 0.009 0.000 1.152 51 R HN 0.705 nan 8.270 nan 0.000 0.503 52 H N 1.193 120.247 119.070 -0.027 0.000 2.646 52 H HA 0.327 4.883 4.556 0.000 0.000 0.325 52 H C -1.171 174.128 175.328 -0.047 0.000 1.075 52 H CA -0.339 55.687 56.048 -0.037 0.000 1.421 52 H CB 1.141 30.884 29.762 -0.031 0.000 1.461 52 H HN 0.266 nan 8.280 nan 0.000 0.525 53 V N 5.931 125.514 119.914 -0.553 0.000 2.789 53 V HA 0.209 4.329 4.120 0.000 0.000 0.311 53 V C -0.645 175.056 176.094 -0.656 0.000 1.073 53 V CA -0.921 61.103 62.300 -0.460 0.000 0.921 53 V CB 2.207 33.875 31.823 -0.259 0.000 1.009 53 V HN 0.740 nan 8.190 nan 0.000 0.426 54 K N 3.334 123.411 120.400 -0.538 0.000 2.316 54 K HA 0.424 4.744 4.320 0.000 0.000 0.267 54 K C -0.641 175.531 176.600 -0.714 0.000 1.025 54 K CA -0.545 55.387 56.287 -0.591 0.000 0.896 54 K CB 0.959 33.165 32.500 -0.490 0.000 1.124 54 K HN 0.488 nan 8.250 nan 0.000 0.451 55 N N 2.530 120.860 118.700 -0.616 0.000 2.408 55 N HA 0.089 4.829 4.740 0.000 0.000 0.257 55 N C -0.355 174.824 175.510 -0.552 0.000 1.064 55 N CA 0.040 52.758 53.050 -0.554 0.000 0.952 55 N CB 0.629 38.900 38.487 -0.360 0.000 1.093 55 N HN 0.516 nan 8.380 nan 0.000 0.490 56 Y N 0.207 120.459 120.300 -0.080 0.000 2.467 56 Y HA 0.165 4.715 4.550 0.000 0.000 0.250 56 Y C 0.686 176.657 175.900 0.118 0.000 1.155 56 Y CA -0.400 57.713 58.100 0.022 0.000 1.249 56 Y CB -0.290 38.188 38.460 0.031 0.000 1.146 56 Y HN 0.494 nan 8.280 nan 0.000 0.524 57 H N 0.211 119.322 119.070 0.069 0.000 2.928 57 H HA 0.160 4.716 4.556 0.000 0.000 0.338 57 H C 0.108 175.456 175.328 0.033 0.000 1.047 57 H CA 0.152 56.226 56.048 0.043 0.000 1.435 57 H CB 0.908 30.675 29.762 0.008 0.000 1.428 57 H HN 0.015 nan 8.280 nan 0.000 0.590 58 S N 1.788 117.566 115.700 0.130 0.000 2.513 58 S HA 0.276 4.747 4.470 0.000 0.000 0.299 58 S C 0.307 174.928 174.600 0.036 0.000 1.087 58 S CA -1.014 57.230 58.200 0.073 0.000 1.012 58 S CB 0.961 64.196 63.200 0.059 0.000 1.044 58 S HN 0.644 nan 8.310 nan 0.000 0.485 59 R N 2.210 122.726 120.500 0.027 0.000 3.351 59 R HA 0.145 4.485 4.340 0.000 0.000 0.296 59 R C 1.400 177.701 176.300 0.003 0.000 1.427 59 R CA 0.100 56.206 56.100 0.009 0.000 1.257 59 R CB -0.161 30.143 30.300 0.007 0.000 1.378 59 R HN 0.715 nan 8.270 nan 0.000 0.610 60 S N 0.030 115.734 115.700 0.006 0.000 2.371 60 S HA -0.155 4.315 4.470 0.000 0.000 0.224 60 S C 1.722 176.323 174.600 0.001 0.000 1.029 60 S CA 0.583 58.785 58.200 0.003 0.000 0.978 60 S CB 0.025 63.229 63.200 0.006 0.000 0.833 60 S HN 0.408 nan 8.310 nan 0.000 0.466 61 E N 1.479 121.679 120.200 -0.001 0.000 2.511 61 E HA 0.001 4.351 4.350 0.000 0.000 0.196 61 E C 0.804 177.412 176.600 0.013 0.000 1.066 61 E CA 0.717 57.120 56.400 0.005 0.000 0.871 61 E CB -0.002 29.698 29.700 0.001 0.000 0.863 61 E HN 0.774 nan 8.360 nan 0.000 0.520 62 S N -0.665 115.033 115.700 -0.004 0.000 2.568 62 S HA 0.039 4.509 4.470 0.000 0.000 0.232 62 S C 0.601 175.183 174.600 -0.029 0.000 0.975 62 S CA -0.334 57.850 58.200 -0.027 0.000 0.949 62 S CB 0.087 63.255 63.200 -0.054 0.000 0.829 62 S HN 0.146 nan 8.310 nan 0.000 0.479 63 T N -0.142 114.410 114.554 -0.005 0.000 2.860 63 T HA 0.443 4.793 4.350 0.000 0.000 0.299 63 T C 1.353 176.061 174.700 0.014 0.000 1.045 63 T CA -0.688 61.405 62.100 -0.011 0.000 1.071 63 T CB 0.294 69.155 68.868 -0.013 0.000 0.985 63 T HN 0.160 nan 8.240 nan 0.000 0.537 64 I N 0.353 120.916 120.570 -0.011 0.000 2.335 64 I HA -0.151 4.019 4.170 0.000 0.000 0.251 64 I C 2.719 178.860 176.117 0.041 0.000 1.129 64 I CA 1.587 62.900 61.300 0.022 0.000 1.402 64 I CB -0.370 37.547 38.000 -0.139 0.000 1.069 64 I HN 0.811 nan 8.210 nan 0.000 0.424 65 E N 1.368 121.563 120.200 -0.009 0.000 2.072 65 E HA -0.196 4.154 4.350 0.000 0.000 0.191 65 E C 1.871 178.462 176.600 -0.015 0.000 0.985 65 E CA 1.365 57.747 56.400 -0.029 0.000 0.801 65 E CB 0.025 29.702 29.700 -0.038 0.000 0.750 65 E HN 0.346 nan 8.360 nan 0.000 0.452 66 N N -0.345 118.365 118.700 0.017 0.000 2.244 66 N HA -0.123 4.617 4.740 0.000 0.000 0.183 66 N C 1.450 176.999 175.510 0.065 0.000 1.016 66 N CA 0.715 53.778 53.050 0.022 0.000 0.866 66 N CB -0.366 38.136 38.487 0.025 0.000 0.980 66 N HN 0.198 nan 8.380 nan 0.000 0.430 67 F N 1.548 121.457 119.950 -0.068 0.000 2.060 67 F HA 0.030 4.557 4.527 0.000 0.000 0.295 67 F C 1.955 177.707 175.800 -0.080 0.000 1.120 67 F CA 1.174 59.128 58.000 -0.076 0.000 1.205 67 F CB -0.420 38.535 39.000 -0.075 0.000 0.986 67 F HN -0.095 nan 8.300 nan 0.000 0.470 68 L N -0.951 120.175 121.223 -0.161 0.000 2.270 68 L HA -0.029 4.311 4.340 0.000 0.000 0.210 68 L C 1.223 177.956 176.870 -0.228 0.000 1.104 68 L CA 0.229 54.901 54.840 -0.281 0.000 0.804 68 L CB -0.410 41.547 42.059 -0.170 0.000 0.937 68 L HN 0.133 nan 8.230 nan 0.000 0.450 69 C N 2.921 122.125 119.300 -0.160 0.000 2.645 69 C HA 0.248 4.708 4.460 0.000 0.000 0.451 69 C C 0.466 175.380 174.990 -0.127 0.000 1.018 69 C CA -0.204 58.723 59.018 -0.151 0.000 1.180 69 C CB -2.116 25.545 27.740 -0.132 0.000 1.563 69 C HN 0.260 nan 8.230 nan 0.000 0.551 70 R N 2.842 123.263 120.500 -0.132 0.000 2.535 70 R HA 0.201 4.541 4.340 0.000 0.000 0.274 70 R C -0.614 175.638 176.300 -0.079 0.000 1.090 70 R CA -0.396 55.642 56.100 -0.103 0.000 0.930 70 R CB 1.691 31.927 30.300 -0.106 0.000 1.223 70 R HN 0.410 nan 8.270 nan 0.000 0.441 71 S N 1.619 117.285 115.700 -0.056 0.000 2.515 71 S HA 0.267 4.738 4.470 0.000 0.000 0.285 71 S C -0.167 174.483 174.600 0.083 0.000 1.265 71 S CA -0.004 58.203 58.200 0.012 0.000 1.079 71 S CB 0.612 63.787 63.200 -0.041 0.000 0.877 71 S HN 0.573 nan 8.310 nan 0.000 0.493 72 A N 2.803 125.697 122.820 0.123 0.000 2.365 72 A HA 0.557 4.877 4.320 0.000 0.000 0.318 72 A C -0.124 177.477 177.584 0.029 0.000 1.091 72 A CA -0.649 51.435 52.037 0.079 0.000 0.763 72 A CB 0.929 19.916 19.000 -0.021 0.000 1.248 72 A HN 0.847 nan 8.150 nan 0.000 0.442 73 C N 3.029 122.261 119.300 -0.113 0.000 2.576 73 C HA 0.442 4.902 4.460 0.000 0.000 0.401 73 C C 1.596 176.367 174.990 -0.365 0.000 1.314 73 C CA 0.284 58.981 59.018 -0.534 0.000 1.855 73 C CB -0.849 26.591 27.740 -0.500 0.000 2.537 73 C HN 1.095 nan 8.230 nan 0.000 0.578 74 V N 3.904 123.532 119.914 -0.476 0.000 3.565 74 V HA 0.379 4.499 4.120 0.000 0.000 0.260 74 V C 0.056 175.953 176.094 -0.327 0.000 1.231 74 V CA 0.333 62.373 62.300 -0.434 0.000 1.100 74 V CB -0.992 30.373 31.823 -0.763 0.000 0.807 74 V HN 0.878 nan 8.190 nan 0.000 0.454 75 Y N 0.224 120.144 120.300 -0.634 0.000 2.889 75 Y HA 0.519 5.069 4.550 0.000 0.000 0.379 75 Y C -2.060 173.515 175.900 -0.541 0.000 1.179 75 Y CA -1.876 55.792 58.100 -0.719 0.000 1.178 75 Y CB 1.392 39.054 38.460 -1.330 0.000 1.460 75 Y HN 0.336 nan 8.280 nan 0.000 0.472 76 F N 0.466 119.587 119.950 -1.382 0.000 2.690 76 F HA 0.790 5.318 4.527 0.000 0.000 0.311 76 F C -1.635 173.626 175.800 -0.898 0.000 1.111 76 F CA -0.254 57.222 58.000 -0.873 0.000 1.003 76 F CB 1.198 39.883 39.000 -0.525 0.000 1.283 76 F HN 0.553 nan 8.300 nan 0.000 0.442 77 T N 0.248 114.615 114.554 -0.313 0.000 2.804 77 T HA 0.751 5.101 4.350 0.000 0.000 0.290 77 T C -1.361 173.382 174.700 0.070 0.000 1.099 77 T CA -1.142 60.847 62.100 -0.185 0.000 1.011 77 T CB 2.577 71.419 68.868 -0.043 0.000 1.291 77 T HN 0.748 nan 8.240 nan 0.000 0.523 78 E N -0.126 120.124 120.200 0.083 0.000 2.343 78 E HA 0.632 4.982 4.350 0.000 0.000 0.270 78 E C -1.654 175.068 176.600 0.204 0.000 0.895 78 E CA -1.052 55.400 56.400 0.087 0.000 0.767 78 E CB 2.302 32.014 29.700 0.022 0.000 1.248 78 E HN 0.774 nan 8.360 nan 0.000 0.440 79 Y N -1.590 118.744 120.300 0.056 0.000 2.615 79 Y HA 0.646 5.196 4.550 0.000 0.000 0.341 79 Y C -0.555 175.456 175.900 0.184 0.000 1.089 79 Y CA -1.192 56.956 58.100 0.082 0.000 1.049 79 Y CB 1.219 39.718 38.460 0.064 0.000 1.296 79 Y HN 0.387 nan 8.280 nan 0.000 0.470 80 E N -0.033 120.359 120.200 0.319 0.000 2.393 80 E HA 0.284 4.634 4.350 0.000 0.000 0.265 80 E C -0.383 176.339 176.600 0.202 0.000 0.941 80 E CA -1.060 55.480 56.400 0.232 0.000 0.801 80 E CB 1.539 31.300 29.700 0.103 0.000 1.313 80 E HN 0.653 nan 8.360 nan 0.000 0.435 81 N N -0.209 118.464 118.700 -0.045 0.000 2.354 81 N HA -0.042 4.698 4.740 0.000 0.000 0.179 81 N C -0.461 175.014 175.510 -0.057 0.000 1.021 81 N CA 0.681 53.611 53.050 -0.199 0.000 0.887 81 N CB 0.346 38.708 38.487 -0.207 0.000 0.974 81 N HN 0.412 nan 8.380 nan 0.000 0.437 82 S N -3.168 112.531 115.700 -0.001 0.000 2.625 82 S HA 0.780 5.250 4.470 0.000 0.000 0.271 82 S C 0.205 174.828 174.600 0.039 0.000 1.161 82 S CA -0.339 57.871 58.200 0.018 0.000 0.820 82 S CB 1.901 65.100 63.200 -0.003 0.000 1.137 82 S HN 0.456 nan 8.310 nan 0.000 0.470 83 G N 0.838 109.663 108.800 0.042 0.000 2.464 83 G HA2 0.334 4.294 3.960 0.000 0.000 0.216 83 G HA3 0.334 4.294 3.960 0.000 0.000 0.216 83 G C 0.644 175.579 174.900 0.060 0.000 1.186 83 G CA 0.306 45.433 45.100 0.044 0.000 1.010 83 G HN 1.807 nan 8.290 nan 0.000 0.585 84 A N -0.433 122.419 122.820 0.054 0.000 1.920 84 A HA 0.475 4.795 4.320 0.000 0.000 0.209 84 A C 1.470 179.085 177.584 0.052 0.000 1.229 84 A CA 1.814 53.884 52.037 0.056 0.000 0.671 84 A CB -0.054 18.969 19.000 0.040 0.000 0.886 84 A HN 0.567 nan 8.150 nan 0.000 0.461 85 K N 1.151 121.577 120.400 0.044 0.000 2.083 85 K HA 0.185 4.505 4.320 0.000 0.000 0.246 85 K C 0.396 177.066 176.600 0.115 0.000 1.160 85 K CA -0.119 56.191 56.287 0.037 0.000 1.060 85 K CB -0.049 32.479 32.500 0.046 0.000 1.417 85 K HN 0.306 nan 8.250 nan 0.000 0.329 86 R N 1.357 121.940 120.500 0.139 0.000 2.308 86 R HA 0.040 4.380 4.340 0.000 0.000 0.202 86 R C -0.296 176.203 176.300 0.332 0.000 0.898 86 R CA 0.281 56.531 56.100 0.250 0.000 1.046 86 R CB 0.466 30.898 30.300 0.220 0.000 1.026 86 R HN 0.433 nan 8.270 nan 0.000 0.512 87 Y N -2.750 117.663 120.300 0.188 0.000 2.597 87 Y HA 0.747 5.298 4.550 0.000 0.000 0.340 87 Y C -1.434 174.563 175.900 0.162 0.000 1.097 87 Y CA -1.647 56.524 58.100 0.119 0.000 1.037 87 Y CB 1.052 39.666 38.460 0.257 0.000 1.305 87 Y HN -0.160 nan 8.280 nan 0.000 0.463 88 A N 1.893 124.758 122.820 0.076 0.000 2.346 88 A HA 0.877 5.197 4.320 0.000 0.000 0.313 88 A C -1.222 176.420 177.584 0.096 0.000 1.140 88 A CA -0.564 51.487 52.037 0.023 0.000 0.826 88 A CB 1.595 20.641 19.000 0.077 0.000 1.332 88 A HN 0.963 nan 8.150 nan 0.000 0.457 89 E N -0.577 119.607 120.200 -0.027 0.000 2.352 89 E HA 0.507 4.857 4.350 0.000 0.000 0.280 89 E C -1.829 174.752 176.600 -0.033 0.000 0.930 89 E CA -0.566 55.668 56.400 -0.276 0.000 0.765 89 E CB 1.580 30.967 29.700 -0.522 0.000 1.219 89 E HN 0.715 nan 8.360 nan 0.000 0.434 90 W N 4.481 125.613 121.300 -0.280 0.000 2.968 90 W HA 0.434 5.094 4.660 0.000 0.000 0.337 90 W C -1.615 174.776 176.519 -0.212 0.000 1.060 90 W CA -1.046 56.170 57.345 -0.214 0.000 1.240 90 W CB 1.609 31.003 29.460 -0.110 0.000 1.370 90 W HN 0.582 nan 8.180 nan 0.000 0.459 91 V N 5.476 125.083 119.914 -0.510 0.000 2.427 91 V HA 0.358 4.478 4.120 0.000 0.000 0.268 91 V C 0.501 175.930 176.094 -1.109 0.000 1.046 91 V CA -0.592 61.364 62.300 -0.574 0.000 0.970 91 V CB -0.048 31.574 31.823 -0.334 0.000 1.001 91 V HN 0.452 nan 8.190 nan 0.000 0.476 92 I N 5.983 125.928 120.570 -1.042 0.000 2.742 92 I HA 0.294 4.464 4.170 0.000 0.000 0.287 92 I C 0.619 176.326 176.117 -0.683 0.000 1.186 92 I CA 1.076 61.634 61.300 -1.237 0.000 1.417 92 I CB -0.185 37.423 38.000 -0.654 0.000 1.377 92 I HN 0.910 nan 8.210 nan 0.000 0.556 93 T N 4.979 119.199 114.554 -0.556 0.000 3.012 93 T HA 0.303 4.653 4.350 0.000 0.000 0.330 93 T C -2.189 172.525 174.700 0.024 0.000 1.321 93 T CA -0.905 61.093 62.100 -0.171 0.000 1.067 93 T CB 2.198 70.974 68.868 -0.155 0.000 1.235 93 T HN 0.381 nan 8.240 nan 0.000 0.479 94 P HA 0.185 nan 4.420 nan 0.000 0.261 94 P C 0.654 177.906 177.300 -0.080 0.000 1.268 94 P CA -0.046 63.051 63.100 -0.005 0.000 0.833 94 P CB 0.400 32.173 31.700 0.121 0.000 1.231 95 R N 0.030 120.469 120.500 -0.101 0.000 2.313 95 R HA 0.125 4.465 4.340 0.000 0.000 0.199 95 R C 1.942 178.137 176.300 -0.175 0.000 0.958 95 R CA 0.419 56.412 56.100 -0.178 0.000 1.047 95 R CB -0.102 30.093 30.300 -0.174 0.000 0.955 95 R HN 0.344 nan 8.270 nan 0.000 0.481 96 Q N 0.033 119.776 119.800 -0.096 0.000 2.398 96 Q HA 0.152 4.492 4.340 0.000 0.000 0.204 96 Q C 0.179 176.134 176.000 -0.075 0.000 0.932 96 Q CA 0.314 56.083 55.803 -0.058 0.000 0.916 96 Q CB 0.738 29.489 28.738 0.022 0.000 1.024 96 Q HN 0.157 nan 8.270 nan 0.000 0.504 97 A N 0.141 122.893 122.820 -0.114 0.000 2.304 97 A HA 0.612 4.933 4.320 0.000 0.000 0.323 97 A C 0.728 178.228 177.584 -0.140 0.000 1.195 97 A CA 0.002 51.975 52.037 -0.107 0.000 0.826 97 A CB 1.014 19.944 19.000 -0.116 0.000 1.184 97 A HN 0.207 nan 8.150 nan 0.000 0.496 98 A N 1.506 124.286 122.820 -0.066 0.000 1.898 98 A HA -0.134 4.186 4.320 0.000 0.000 0.216 98 A C 1.924 179.549 177.584 0.069 0.000 1.181 98 A CA 1.742 53.791 52.037 0.020 0.000 0.620 98 A CB -0.585 18.522 19.000 0.178 0.000 0.819 98 A HN 0.896 nan 8.150 nan 0.000 0.442 99 Q N -1.020 118.800 119.800 0.033 0.000 1.975 99 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 99 Q C 2.169 178.168 176.000 -0.002 0.000 0.990 99 Q CA 1.693 57.512 55.803 0.026 0.000 0.845 99 Q CB -0.512 28.225 28.738 -0.002 0.000 0.913 99 Q HN 0.563 nan 8.270 nan 0.000 0.420 100 L N 0.987 122.182 121.223 -0.045 0.000 2.093 100 L HA -0.130 4.210 4.340 0.000 0.000 0.208 100 L C 2.507 179.364 176.870 -0.022 0.000 1.085 100 L CA 1.570 56.376 54.840 -0.057 0.000 0.755 100 L CB -0.456 41.565 42.059 -0.064 0.000 0.904 100 L HN 0.100 nan 8.230 nan 0.000 0.435 101 R N -0.476 119.994 120.500 -0.049 0.000 2.083 101 R HA -0.227 4.113 4.340 0.000 0.000 0.237 101 R C 2.561 178.908 176.300 0.079 0.000 1.137 101 R CA 1.898 57.958 56.100 -0.067 0.000 0.951 101 R CB -0.354 29.767 30.300 -0.299 0.000 0.851 101 R HN 0.336 nan 8.270 nan 0.000 0.434 102 R N 0.466 121.077 120.500 0.185 0.000 2.120 102 R HA -0.110 4.230 4.340 0.000 0.000 0.234 102 R C 1.922 178.441 176.300 0.365 0.000 1.123 102 R CA 1.599 57.908 56.100 0.349 0.000 0.975 102 R CB 0.075 30.599 30.300 0.374 0.000 0.866 102 R HN 0.234 nan 8.270 nan 0.000 0.446 103 K N 0.137 120.662 120.400 0.208 0.000 2.062 103 K HA -0.076 4.244 4.320 0.000 0.000 0.205 103 K C 2.115 178.863 176.600 0.248 0.000 1.051 103 K CA 1.025 57.382 56.287 0.117 0.000 0.941 103 K CB -0.073 32.247 32.500 -0.301 0.000 0.719 103 K HN 0.207 nan 8.250 nan 0.000 0.440 104 L N 1.295 122.651 121.223 0.222 0.000 2.131 104 L HA -0.149 4.191 4.340 0.000 0.000 0.210 104 L C 1.465 178.571 176.870 0.393 0.000 1.092 104 L CA 1.177 56.218 54.840 0.335 0.000 0.759 104 L CB -0.272 41.932 42.059 0.242 0.000 0.903 104 L HN 0.186 nan 8.230 nan 0.000 0.435 105 E N -0.581 119.816 120.200 0.328 0.000 2.382 105 E HA -0.078 4.272 4.350 0.000 0.000 0.190 105 E C 1.070 177.843 176.600 0.288 0.000 1.125 105 E CA 0.043 56.668 56.400 0.376 0.000 0.929 105 E CB 0.055 29.966 29.700 0.351 0.000 1.053 105 E HN 0.371 nan 8.360 nan 0.000 0.475 106 F N -0.174 119.670 119.950 -0.176 0.000 2.754 106 F HA 0.140 4.667 4.527 0.000 0.000 0.297 106 F C 0.192 175.530 175.800 -0.771 0.000 1.122 106 F CA 0.299 57.959 58.000 -0.565 0.000 1.400 106 F CB 0.477 38.895 39.000 -0.969 0.000 1.117 106 F HN -0.113 nan 8.300 nan 0.000 0.587 107 F N -1.693 118.483 119.950 0.376 0.000 2.563 107 F HA 0.330 4.857 4.527 0.000 0.000 0.316 107 F C 1.247 177.207 175.800 0.268 0.000 1.076 107 F CA -1.115 57.050 58.000 0.275 0.000 0.921 107 F CB 0.769 39.945 39.000 0.292 0.000 1.209 107 F HN -0.440 nan 8.300 nan 0.000 0.462 108 T N -0.289 114.419 114.554 0.258 0.000 2.812 108 T HA -0.059 4.291 4.350 0.000 0.000 0.264 108 T C -0.414 174.215 174.700 -0.119 0.000 1.042 108 T CA 1.467 63.549 62.100 -0.030 0.000 1.140 108 T CB -0.245 68.330 68.868 -0.488 0.000 0.870 108 T HN 0.316 nan 8.240 nan 0.000 0.445 109 Y N 0.192 120.792 120.300 0.500 0.000 2.425 109 Y HA 0.653 5.203 4.550 0.000 0.000 0.344 109 Y C -0.442 175.836 175.900 0.630 0.000 0.969 109 Y CA -1.672 56.728 58.100 0.500 0.000 1.052 109 Y CB 1.518 40.207 38.460 0.381 0.000 1.215 109 Y HN -0.227 nan 8.280 nan 0.000 0.451 110 V N 3.104 123.456 119.914 0.730 0.000 2.876 110 V HA 0.663 4.783 4.120 0.000 0.000 0.312 110 V C -0.861 175.605 176.094 0.620 0.000 1.085 110 V CA -1.231 61.440 62.300 0.619 0.000 0.945 110 V CB 2.515 34.727 31.823 0.649 0.000 1.017 110 V HN 0.753 nan 8.190 nan 0.000 0.428 111 R N 3.035 123.806 120.500 0.451 0.000 2.574 111 R HA 0.786 5.126 4.340 0.000 0.000 0.288 111 R C -1.912 174.524 176.300 0.226 0.000 1.004 111 R CA -0.348 55.854 56.100 0.169 0.000 0.895 111 R CB 1.905 32.211 30.300 0.011 0.000 1.191 111 R HN 0.760 nan 8.270 nan 0.000 0.444 112 F N -0.436 119.739 119.950 0.375 0.000 2.842 112 F HA 0.461 4.988 4.527 0.000 0.000 0.319 112 F C -1.804 174.208 175.800 0.353 0.000 1.159 112 F CA -1.341 56.831 58.000 0.286 0.000 0.902 112 F CB 0.723 39.853 39.000 0.217 0.000 1.311 112 F HN 0.264 nan 8.300 nan 0.000 0.453 113 D N 1.413 122.165 120.400 0.585 0.000 2.326 113 D HA 0.606 5.246 4.640 0.000 0.000 0.251 113 D C -0.919 175.619 176.300 0.397 0.000 1.023 113 D CA -0.186 54.067 54.000 0.422 0.000 0.966 113 D CB 2.343 43.387 40.800 0.407 0.000 1.156 113 D HN 0.560 nan 8.370 nan 0.000 0.494 114 L N 0.578 121.925 121.223 0.206 0.000 2.354 114 L HA 0.358 4.698 4.340 0.000 0.000 0.269 114 L C -0.423 176.423 176.870 -0.039 0.000 1.005 114 L CA -0.604 54.263 54.840 0.045 0.000 0.819 114 L CB 2.358 44.363 42.059 -0.089 0.000 1.311 114 L HN 0.316 nan 8.230 nan 0.000 0.423 115 E N 3.544 123.690 120.200 -0.089 0.000 2.185 115 E HA 0.399 4.749 4.350 0.000 0.000 0.261 115 E C -1.636 174.890 176.600 -0.124 0.000 0.879 115 E CA -0.587 55.760 56.400 -0.089 0.000 0.756 115 E CB 1.584 31.235 29.700 -0.082 0.000 1.152 115 E HN 0.465 nan 8.360 nan 0.000 0.416 116 L N 3.922 125.042 121.223 -0.173 0.000 2.272 116 L HA 0.415 4.755 4.340 0.000 0.000 0.289 116 L C -0.373 176.223 176.870 -0.457 0.000 1.032 116 L CA -0.302 54.353 54.840 -0.308 0.000 0.810 116 L CB 1.743 43.584 42.059 -0.364 0.000 1.205 116 L HN 0.487 nan 8.230 nan 0.000 0.422 117 T N 2.394 116.689 114.554 -0.432 0.000 2.841 117 T HA 0.637 4.987 4.350 0.000 0.000 0.283 117 T C -0.744 173.721 174.700 -0.390 0.000 1.000 117 T CA -0.452 61.428 62.100 -0.367 0.000 0.977 117 T CB 1.220 69.961 68.868 -0.213 0.000 0.979 117 T HN 0.035 nan 8.240 nan 0.000 0.446 118 F N 1.096 121.042 119.950 -0.007 0.000 2.507 118 F HA 0.573 5.100 4.527 0.000 0.000 0.325 118 F C -0.166 175.541 175.800 -0.155 0.000 1.116 118 F CA -1.256 56.732 58.000 -0.020 0.000 0.930 118 F CB 1.711 40.645 39.000 -0.110 0.000 1.146 118 F HN 0.191 nan 8.300 nan 0.000 0.447 119 V N 5.331 125.331 119.914 0.144 0.000 2.275 119 V HA 0.351 4.471 4.120 0.000 0.000 0.272 119 V C -0.039 176.008 176.094 -0.079 0.000 1.028 119 V CA -0.509 61.775 62.300 -0.028 0.000 0.810 119 V CB 0.512 32.376 31.823 0.068 0.000 1.043 119 V HN 0.537 nan 8.190 nan 0.000 0.453 120 I N 4.973 125.403 120.570 -0.232 0.000 2.315 120 I HA 0.486 4.656 4.170 0.000 0.000 0.291 120 I C 0.357 176.452 176.117 -0.036 0.000 1.006 120 I CA 0.029 61.221 61.300 -0.180 0.000 1.265 120 I CB 1.480 39.291 38.000 -0.315 0.000 1.387 120 I HN 0.580 nan 8.210 nan 0.000 0.475 121 T N 1.226 115.755 114.554 -0.041 0.000 2.881 121 T HA 0.551 4.901 4.350 0.000 0.000 0.290 121 T C -0.367 174.336 174.700 0.004 0.000 1.000 121 T CA -0.795 61.312 62.100 0.011 0.000 0.978 121 T CB 1.661 70.512 68.868 -0.029 0.000 0.997 121 T HN 0.377 nan 8.240 nan 0.000 0.443 122 S N 1.516 117.254 115.700 0.064 0.000 2.578 122 S HA 0.825 5.295 4.470 0.000 0.000 0.301 122 S C -0.315 174.303 174.600 0.029 0.000 1.091 122 S CA -0.753 57.483 58.200 0.061 0.000 1.032 122 S CB 1.673 64.960 63.200 0.146 0.000 1.064 122 S HN 0.851 nan 8.310 nan 0.000 0.508 123 T N 2.122 116.683 114.554 0.012 0.000 2.881 123 T HA 0.322 4.672 4.350 0.000 0.000 0.290 123 T C -0.769 173.930 174.700 -0.002 0.000 1.000 123 T CA -0.554 61.546 62.100 0.000 0.000 0.978 123 T CB 1.613 70.474 68.868 -0.012 0.000 0.997 123 T HN 0.550 nan 8.240 nan 0.000 0.443 124 Q N 2.405 122.202 119.800 -0.004 0.000 2.352 124 Q HA 0.183 4.523 4.340 0.000 0.000 0.260 124 Q C -0.572 175.422 176.000 -0.011 0.000 0.976 124 Q CA -0.088 55.710 55.803 -0.010 0.000 0.881 124 Q CB 0.633 29.365 28.738 -0.010 0.000 1.235 124 Q HN 0.518 nan 8.270 nan 0.000 0.419 125 Q N 3.172 122.964 119.800 -0.014 0.000 2.248 125 Q HA 0.490 4.830 4.340 0.000 0.000 0.263 125 Q C -2.260 173.734 176.000 -0.010 0.000 1.007 125 Q CA -1.920 53.877 55.803 -0.011 0.000 0.877 125 Q CB 1.627 30.358 28.738 -0.012 0.000 1.315 125 Q HN 0.564 nan 8.270 nan 0.000 0.454 126 P HA 0.040 nan 4.420 nan 0.000 0.271 126 P C -0.912 176.384 177.300 -0.007 0.000 1.226 126 P CA 0.215 63.311 63.100 -0.007 0.000 0.765 126 P CB 0.754 32.451 31.700 -0.005 0.000 0.835 127 S N 0.754 116.450 115.700 -0.007 0.000 2.625 127 S HA 0.467 4.937 4.470 0.000 0.000 0.271 127 S C 0.665 175.262 174.600 -0.006 0.000 1.161 127 S CA -0.420 57.775 58.200 -0.007 0.000 0.820 127 S CB 1.015 64.210 63.200 -0.010 0.000 1.137 127 S HN 0.444 nan 8.310 nan 0.000 0.470 128 T N -2.238 112.312 114.554 -0.006 0.000 3.086 128 T HA 0.206 4.556 4.350 0.000 0.000 0.250 128 T C 0.492 175.189 174.700 -0.006 0.000 1.074 128 T CA 0.095 62.192 62.100 -0.005 0.000 0.988 128 T CB -0.593 68.273 68.868 -0.004 0.000 0.988 128 T HN 0.637 nan 8.240 nan 0.000 0.530 129 T N 3.999 118.548 114.554 -0.008 0.000 2.831 129 T HA 0.108 4.458 4.350 0.000 0.000 0.291 129 T C 0.150 174.844 174.700 -0.009 0.000 0.981 129 T CA 0.023 62.118 62.100 -0.009 0.000 1.174 129 T CB 0.398 69.259 68.868 -0.012 0.000 0.929 129 T HN 0.339 nan 8.240 nan 0.000 0.532 130 Q N 2.471 122.266 119.800 -0.008 0.000 2.221 130 Q HA 0.259 4.599 4.340 0.000 0.000 0.242 130 Q C 0.581 176.575 176.000 -0.009 0.000 0.940 130 Q CA -0.651 55.147 55.803 -0.008 0.000 0.896 130 Q CB 0.711 29.445 28.738 -0.007 0.000 1.226 130 Q HN 0.671 nan 8.270 nan 0.000 0.463 131 N N 0.777 119.472 118.700 -0.009 0.000 2.740 131 N HA -0.180 4.560 4.740 0.000 0.000 0.248 131 N C -0.823 174.680 175.510 -0.012 0.000 1.062 131 N CA 0.785 53.829 53.050 -0.010 0.000 0.704 131 N CB -0.800 37.682 38.487 -0.009 0.000 0.968 131 N HN 0.585 nan 8.380 nan 0.000 0.547 132 Q N 0.358 120.150 119.800 -0.013 0.000 2.332 132 Q HA 0.286 4.627 4.340 0.000 0.000 0.263 132 Q C -0.075 175.915 176.000 -0.016 0.000 0.979 132 Q CA 0.300 56.093 55.803 -0.017 0.000 0.885 132 Q CB 0.835 29.562 28.738 -0.017 0.000 1.218 132 Q HN 0.162 nan 8.270 nan 0.000 0.405 133 D N 0.977 121.366 120.400 -0.019 0.000 3.118 133 D HA 0.247 4.887 4.640 0.000 0.000 0.259 133 D C -1.039 175.247 176.300 -0.022 0.000 1.292 133 D CA -0.194 53.795 54.000 -0.018 0.000 0.784 133 D CB 0.220 41.010 40.800 -0.016 0.000 1.413 133 D HN 0.630 nan 8.370 nan 0.000 0.583 134 A N 1.449 124.255 122.820 -0.025 0.000 2.586 134 A HA 0.313 4.633 4.320 0.000 0.000 0.231 134 A C 0.519 178.085 177.584 -0.030 0.000 1.055 134 A CA 0.430 52.449 52.037 -0.031 0.000 0.756 134 A CB 0.429 19.411 19.000 -0.030 0.000 0.988 134 A HN 0.454 nan 8.150 nan 0.000 0.509 135 Q N 0.068 119.846 119.800 -0.036 0.000 2.241 135 Q HA 0.616 4.956 4.340 0.000 0.000 0.262 135 Q C -0.289 175.686 176.000 -0.041 0.000 1.014 135 Q CA -0.528 55.253 55.803 -0.036 0.000 0.885 135 Q CB 1.084 29.800 28.738 -0.037 0.000 1.311 135 Q HN 0.624 nan 8.270 nan 0.000 0.461 136 I N 2.582 123.126 120.570 -0.043 0.000 2.598 136 I HA 0.022 4.192 4.170 0.000 0.000 0.284 136 I C -0.107 175.973 176.117 -0.061 0.000 1.140 136 I CA 0.021 61.290 61.300 -0.052 0.000 1.420 136 I CB -0.091 37.871 38.000 -0.064 0.000 1.387 136 I HN 0.331 nan 8.210 nan 0.000 0.553 137 L N 6.630 127.818 121.223 -0.059 0.000 2.331 137 L HA 0.290 4.630 4.340 0.000 0.000 0.278 137 L C 0.259 177.050 176.870 -0.131 0.000 1.106 137 L CA 0.055 54.841 54.840 -0.090 0.000 0.824 137 L CB 0.790 42.815 42.059 -0.056 0.000 1.142 137 L HN 0.620 nan 8.230 nan 0.000 0.443 138 T N 2.095 116.571 114.554 -0.131 0.000 2.807 138 T HA 0.440 4.790 4.350 0.000 0.000 0.279 138 T C -0.494 174.180 174.700 -0.045 0.000 0.993 138 T CA -0.584 61.496 62.100 -0.033 0.000 0.970 138 T CB 0.761 69.648 68.868 0.032 0.000 0.950 138 T HN 0.408 nan 8.240 nan 0.000 0.441 139 H N 1.832 121.019 119.070 0.195 0.000 2.573 139 H HA 0.483 5.039 4.556 0.000 0.000 0.351 139 H C -0.373 174.993 175.328 0.065 0.000 1.163 139 H CA -0.746 55.399 56.048 0.162 0.000 1.205 139 H CB 2.110 32.027 29.762 0.257 0.000 1.605 139 H HN 0.458 nan 8.280 nan 0.000 0.525 140 Q N 2.365 122.165 119.800 -0.001 0.000 2.321 140 Q HA 0.421 4.761 4.340 0.000 0.000 0.270 140 Q C -1.511 174.389 176.000 -0.166 0.000 1.032 140 Q CA -0.719 54.909 55.803 -0.291 0.000 0.784 140 Q CB 1.236 29.700 28.738 -0.456 0.000 1.264 140 Q HN 0.559 nan 8.270 nan 0.000 0.448 141 I N 4.273 124.734 120.570 -0.183 0.000 2.362 141 I HA 0.448 4.618 4.170 0.000 0.000 0.289 141 I C -0.374 175.725 176.117 -0.031 0.000 0.994 141 I CA -0.533 60.690 61.300 -0.129 0.000 1.158 141 I CB 1.750 39.533 38.000 -0.361 0.000 1.315 141 I HN 0.595 nan 8.210 nan 0.000 0.451 142 M N 6.712 126.382 119.600 0.118 0.000 2.395 142 M HA 0.435 4.915 4.480 0.000 0.000 0.307 142 M C -1.963 174.460 176.300 0.206 0.000 1.091 142 M CA -0.740 54.634 55.300 0.123 0.000 0.919 142 M CB 2.342 34.982 32.600 0.067 0.000 1.662 142 M HN 0.569 nan 8.290 nan 0.000 0.440 143 Y N 4.452 124.778 120.300 0.045 0.000 2.328 143 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 143 Y C -1.534 174.376 175.900 0.017 0.000 1.008 143 Y CA -0.904 57.229 58.100 0.056 0.000 1.129 143 Y CB 1.235 39.728 38.460 0.056 0.000 1.185 143 Y HN 0.387 nan 8.280 nan 0.000 0.476 144 V N 9.629 129.353 119.914 -0.316 0.000 2.275 144 V HA 0.332 4.452 4.120 0.000 0.000 0.272 144 V C -2.246 173.446 176.094 -0.671 0.000 1.028 144 V CA -2.041 60.006 62.300 -0.422 0.000 0.810 144 V CB 0.634 32.343 31.823 -0.190 0.000 1.043 144 V HN 0.729 nan 8.190 nan 0.000 0.453 145 P HA 0.101 nan 4.420 nan 0.000 0.268 145 P C -2.395 174.728 177.300 -0.295 0.000 1.208 145 P CA -0.992 61.722 63.100 -0.643 0.000 0.777 145 P CB -0.139 31.318 31.700 -0.405 0.000 0.875 146 P HA -0.034 nan 4.420 nan 0.000 0.254 146 P C 0.741 177.983 177.300 -0.096 0.000 1.186 146 P CA 1.171 64.206 63.100 -0.108 0.000 0.868 146 P CB -0.478 31.179 31.700 -0.073 0.000 0.856 147 G N 2.346 111.087 108.800 -0.098 0.000 2.705 147 G HA2 -0.095 3.866 3.960 0.000 0.000 0.193 147 G HA3 -0.095 3.866 3.960 0.000 0.000 0.193 147 G C 0.447 175.293 174.900 -0.090 0.000 1.015 147 G CA -0.177 44.876 45.100 -0.079 0.000 0.743 147 G HN 0.792 nan 8.290 nan 0.000 0.476 148 G N 1.351 110.075 108.800 -0.126 0.000 2.606 148 G HA2 0.557 4.517 3.960 0.000 0.000 0.252 148 G HA3 0.557 4.517 3.960 0.000 0.000 0.252 148 G C -1.489 173.319 174.900 -0.152 0.000 1.206 148 G CA -0.213 44.804 45.100 -0.138 0.000 0.861 148 G HN 0.305 nan 8.290 nan 0.000 0.561 149 P HA 0.197 nan 4.420 nan 0.000 0.271 149 P C -0.584 176.507 177.300 -0.349 0.000 1.216 149 P CA -0.180 62.810 63.100 -0.183 0.000 0.776 149 P CB 1.435 33.069 31.700 -0.110 0.000 0.881 150 V N 5.693 125.394 119.914 -0.354 0.000 2.483 150 V HA 0.273 4.393 4.120 0.000 0.000 0.295 150 V C -2.064 173.630 176.094 -0.666 0.000 1.035 150 V CA -2.038 59.933 62.300 -0.547 0.000 0.896 150 V CB 1.360 33.022 31.823 -0.268 0.000 0.986 150 V HN 0.527 nan 8.190 nan 0.000 0.447 151 P HA 0.113 nan 4.420 nan 0.000 0.267 151 P C -0.044 176.915 177.300 -0.569 0.000 1.209 151 P CA 0.068 62.565 63.100 -1.005 0.000 0.763 151 P CB 0.375 31.097 31.700 -1.630 0.000 0.816 152 D N 3.337 123.553 120.400 -0.306 0.000 2.379 152 D HA 0.027 4.667 4.640 0.000 0.000 0.208 152 D C -0.006 176.334 176.300 0.066 0.000 1.065 152 D CA 0.296 54.271 54.000 -0.042 0.000 0.848 152 D CB 0.444 41.245 40.800 0.002 0.000 0.949 152 D HN 0.404 nan 8.370 nan 0.000 0.509 153 K N -0.809 119.556 120.400 -0.059 0.000 2.579 153 K HA 0.325 4.645 4.320 0.000 0.000 0.284 153 K C 0.615 177.269 176.600 0.090 0.000 0.990 153 K CA -0.831 55.522 56.287 0.110 0.000 0.880 153 K CB 1.595 34.170 32.500 0.126 0.000 1.488 153 K HN -0.251 nan 8.250 nan 0.000 0.425 154 V N -1.125 118.887 119.914 0.163 0.000 3.026 154 V HA -0.181 3.939 4.120 0.000 0.000 0.265 154 V C 0.623 176.635 176.094 -0.136 0.000 1.121 154 V CA 1.781 64.073 62.300 -0.013 0.000 1.142 154 V CB -1.396 30.429 31.823 0.003 0.000 0.730 154 V HN 0.964 nan 8.190 nan 0.000 0.503 155 D N -0.436 120.003 120.400 0.064 0.000 2.571 155 D HA 0.097 4.738 4.640 0.000 0.000 0.239 155 D C 0.637 177.042 176.300 0.174 0.000 1.267 155 D CA 0.277 54.330 54.000 0.087 0.000 0.823 155 D CB -0.262 40.568 40.800 0.049 0.000 1.056 155 D HN 0.527 nan 8.370 nan 0.000 0.494 156 S N 0.202 116.026 115.700 0.206 0.000 2.585 156 S HA 0.110 4.581 4.470 0.000 0.000 0.273 156 S C 1.448 176.060 174.600 0.020 0.000 1.339 156 S CA -0.669 57.572 58.200 0.068 0.000 1.028 156 S CB 0.377 63.498 63.200 -0.131 0.000 0.906 156 S HN 0.297 nan 8.310 nan 0.000 0.528 157 Y N 1.368 121.689 120.300 0.035 0.000 2.283 157 Y HA -0.146 4.404 4.550 0.000 0.000 0.285 157 Y C 1.590 177.487 175.900 -0.005 0.000 1.176 157 Y CA 1.002 59.119 58.100 0.029 0.000 1.229 157 Y CB -1.795 36.663 38.460 -0.003 0.000 0.975 157 Y HN 0.348 nan 8.280 nan 0.000 0.537 158 V N -0.417 118.838 119.914 -1.099 0.000 2.370 158 V HA -0.348 3.772 4.120 0.000 0.000 0.252 158 V C 1.713 177.509 176.094 -0.496 0.000 1.068 158 V CA 1.901 63.638 62.300 -0.939 0.000 1.061 158 V CB -1.279 29.887 31.823 -1.095 0.000 0.656 158 V HN 0.647 nan 8.190 nan 0.000 0.455 159 W N 0.140 121.279 121.300 -0.270 0.000 2.982 159 W HA 0.030 4.690 4.660 0.000 0.000 0.239 159 W C 2.269 178.786 176.519 -0.004 0.000 1.303 159 W CA 0.247 57.513 57.345 -0.131 0.000 1.448 159 W CB -0.663 28.736 29.460 -0.102 0.000 1.133 159 W HN 0.306 nan 8.180 nan 0.000 0.698 160 Q N -0.152 119.738 119.800 0.151 0.000 2.311 160 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 160 Q C 1.491 177.583 176.000 0.153 0.000 0.954 160 Q CA 1.484 57.382 55.803 0.159 0.000 0.885 160 Q CB -0.431 28.382 28.738 0.125 0.000 0.963 160 Q HN 0.306 nan 8.270 nan 0.000 0.471 161 T N -1.580 113.030 114.554 0.094 0.000 3.708 161 T HA -0.236 4.114 4.350 0.000 0.000 0.375 161 T C 0.996 175.749 174.700 0.089 0.000 0.763 161 T CA 0.500 62.648 62.100 0.079 0.000 1.915 161 T CB -2.351 66.597 68.868 0.133 0.000 1.783 161 T HN 0.482 nan 8.240 nan 0.000 0.734 162 S N -0.539 115.201 115.700 0.068 0.000 2.400 162 S HA -0.114 4.356 4.470 0.000 0.000 0.232 162 S C 1.665 176.296 174.600 0.051 0.000 1.025 162 S CA 1.350 59.587 58.200 0.063 0.000 0.993 162 S CB -0.279 62.953 63.200 0.054 0.000 0.808 162 S HN 0.774 nan 8.310 nan 0.000 0.478 163 T N 0.586 115.161 114.554 0.036 0.000 2.980 163 T HA 0.275 4.625 4.350 0.000 0.000 0.252 163 T C 0.098 174.814 174.700 0.027 0.000 0.962 163 T CA -0.501 61.616 62.100 0.029 0.000 0.932 163 T CB -0.060 68.815 68.868 0.012 0.000 1.188 163 T HN 0.269 nan 8.240 nan 0.000 0.500 164 N N 3.332 122.037 118.700 0.009 0.000 2.518 164 N HA 0.246 4.987 4.740 0.000 0.000 0.266 164 N C -2.604 172.950 175.510 0.074 0.000 1.196 164 N CA -1.191 51.862 53.050 0.005 0.000 0.947 164 N CB 0.674 39.123 38.487 -0.064 0.000 1.098 164 N HN 0.226 nan 8.380 nan 0.000 0.450 165 P HA 0.197 nan 4.420 nan 0.000 0.282 165 P C -0.933 176.457 177.300 0.149 0.000 1.249 165 P CA -0.369 62.822 63.100 0.152 0.000 0.806 165 P CB 0.937 32.745 31.700 0.180 0.000 0.984 166 S N 0.764 116.544 115.700 0.135 0.000 2.535 166 S HA 0.458 4.928 4.470 0.000 0.000 0.272 166 S C -0.932 173.692 174.600 0.041 0.000 1.149 166 S CA -0.757 57.478 58.200 0.058 0.000 0.888 166 S CB 0.882 64.073 63.200 -0.016 0.000 1.110 166 S HN 0.144 nan 8.310 nan 0.000 0.463 167 V N 2.512 122.408 119.914 -0.030 0.000 2.427 167 V HA 0.559 4.679 4.120 0.000 0.000 0.286 167 V C -1.104 174.947 176.094 -0.072 0.000 1.034 167 V CA -0.457 61.879 62.300 0.060 0.000 0.893 167 V CB 0.558 32.458 31.823 0.127 0.000 0.982 167 V HN 0.826 nan 8.190 nan 0.000 0.452 168 F N 3.772 123.845 119.950 0.205 0.000 2.388 168 F HA 0.521 5.048 4.527 0.000 0.000 0.358 168 F C -0.388 175.590 175.800 0.297 0.000 1.122 168 F CA -0.343 57.782 58.000 0.209 0.000 1.056 168 F CB 1.413 40.495 39.000 0.138 0.000 1.155 168 F HN 0.612 nan 8.300 nan 0.000 0.461 169 W N 4.524 125.970 121.300 0.243 0.000 2.715 169 W HA 0.538 5.198 4.660 0.000 0.000 0.331 169 W C -1.161 175.497 176.519 0.232 0.000 1.031 169 W CA -0.813 56.656 57.345 0.207 0.000 1.237 169 W CB 1.718 31.274 29.460 0.160 0.000 1.378 169 W HN 0.345 nan 8.180 nan 0.000 0.454 170 T N 4.993 119.216 114.554 -0.551 0.000 2.817 170 T HA 0.162 4.512 4.350 0.000 0.000 0.293 170 T C 0.014 174.042 174.700 -1.119 0.000 0.964 170 T CA -0.468 61.294 62.100 -0.562 0.000 1.085 170 T CB 1.054 69.742 68.868 -0.300 0.000 0.921 170 T HN 0.387 nan 8.240 nan 0.000 0.502 171 E N 0.965 120.706 120.200 -0.764 0.000 2.437 171 E HA 0.266 4.616 4.350 0.000 0.000 0.263 171 E C 1.281 177.666 176.600 -0.358 0.000 1.030 171 E CA 0.879 56.884 56.400 -0.657 0.000 0.934 171 E CB 0.299 29.923 29.700 -0.126 0.000 0.943 171 E HN 1.011 nan 8.360 nan 0.000 0.444 172 G N 2.424 111.148 108.800 -0.126 0.000 2.194 172 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 172 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 172 G C 0.305 175.242 174.900 0.062 0.000 0.987 172 G CA -0.084 45.018 45.100 0.003 0.000 0.635 172 G HN 0.478 nan 8.290 nan 0.000 0.520 173 N N 0.714 119.454 118.700 0.067 0.000 2.448 173 N HA 0.673 5.413 4.740 0.000 0.000 0.274 173 N C 0.649 176.436 175.510 0.463 0.000 1.239 173 N CA 0.354 53.532 53.050 0.213 0.000 0.982 173 N CB 0.694 39.261 38.487 0.133 0.000 1.199 173 N HN 0.718 nan 8.380 nan 0.000 0.576 174 A N 0.751 123.787 122.820 0.360 0.000 2.425 174 A HA 0.350 4.670 4.320 0.000 0.000 0.249 174 A C -2.104 175.631 177.584 0.252 0.000 1.084 174 A CA -0.872 51.313 52.037 0.247 0.000 0.781 174 A CB -0.655 18.433 19.000 0.145 0.000 1.019 174 A HN 0.411 nan 8.150 nan 0.000 0.490 175 P HA 0.060 nan 4.420 nan 0.000 0.258 175 P C -2.319 174.842 177.300 -0.232 0.000 1.172 175 P CA -0.257 62.685 63.100 -0.263 0.000 0.762 175 P CB -0.114 31.468 31.700 -0.198 0.000 0.764 176 P HA 0.048 nan 4.420 nan 0.000 0.267 176 P C -0.345 176.966 177.300 0.018 0.000 1.209 176 P CA 0.436 63.491 63.100 -0.075 0.000 0.763 176 P CB 0.768 32.444 31.700 -0.040 0.000 0.816 177 R N 3.790 124.305 120.500 0.025 0.000 2.673 177 R HA 0.697 5.037 4.340 0.000 0.000 0.281 177 R C -1.234 175.077 176.300 0.018 0.000 0.991 177 R CA -0.786 55.294 56.100 -0.034 0.000 0.896 177 R CB 1.241 31.501 30.300 -0.066 0.000 1.201 177 R HN 0.386 nan 8.270 nan 0.000 0.457 178 M N 1.034 120.630 119.600 -0.007 0.000 2.603 178 M HA 0.362 4.842 4.480 0.000 0.000 0.275 178 M C -0.907 175.387 176.300 -0.009 0.000 1.226 178 M CA -0.752 54.564 55.300 0.026 0.000 0.870 178 M CB 2.105 34.752 32.600 0.077 0.000 1.716 178 M HN 0.555 nan 8.290 nan 0.000 0.482 179 S N -0.002 115.705 115.700 0.013 0.000 2.638 179 S HA 0.982 5.452 4.470 0.000 0.000 0.298 179 S C -0.711 173.899 174.600 0.016 0.000 1.111 179 S CA -0.851 57.354 58.200 0.008 0.000 1.027 179 S CB 1.921 65.144 63.200 0.039 0.000 1.064 179 S HN 0.624 nan 8.310 nan 0.000 0.525 180 V N 2.236 122.156 119.914 0.010 0.000 2.876 180 V HA 0.539 4.659 4.120 0.000 0.000 0.312 180 V C -2.371 173.759 176.094 0.060 0.000 1.085 180 V CA -1.996 60.308 62.300 0.007 0.000 0.945 180 V CB 2.041 33.823 31.823 -0.069 0.000 1.017 180 V HN 0.765 nan 8.190 nan 0.000 0.428 181 P HA 0.206 nan 4.420 nan 0.000 0.286 181 P C -0.897 176.480 177.300 0.127 0.000 1.293 181 P CA -0.382 62.780 63.100 0.103 0.000 0.770 181 P CB 0.408 32.152 31.700 0.073 0.000 1.206 182 F N 1.109 121.046 119.950 -0.023 0.000 2.509 182 F HA 0.200 4.727 4.527 0.000 0.000 0.350 182 F C 0.512 176.228 175.800 -0.140 0.000 1.220 182 F CA 0.046 57.961 58.000 -0.140 0.000 1.151 182 F CB -0.729 38.134 39.000 -0.229 0.000 1.379 182 F HN 0.068 nan 8.300 nan 0.000 0.610 183 L N 3.847 124.851 121.223 -0.364 0.000 2.675 183 L HA 0.041 4.381 4.340 0.000 0.000 0.239 183 L C 1.245 177.863 176.870 -0.419 0.000 1.151 183 L CA 0.082 54.754 54.840 -0.279 0.000 0.905 183 L CB -0.945 41.058 42.059 -0.094 0.000 1.057 183 L HN 0.516 nan 8.230 nan 0.000 0.435 184 S N -0.465 114.638 115.700 -0.994 0.000 2.632 184 S HA 0.347 4.817 4.470 0.000 0.000 0.267 184 S C 1.262 175.644 174.600 -0.363 0.000 1.276 184 S CA -0.567 57.206 58.200 -0.712 0.000 0.998 184 S CB 1.182 63.737 63.200 -1.076 0.000 0.953 184 S HN 0.164 nan 8.310 nan 0.000 0.547 185 I N 1.413 121.871 120.570 -0.187 0.000 3.035 185 I HA 0.193 4.363 4.170 0.000 0.000 0.271 185 I C 1.464 177.554 176.117 -0.045 0.000 1.190 185 I CA 0.098 61.346 61.300 -0.087 0.000 1.472 185 I CB -0.457 37.503 38.000 -0.065 0.000 1.116 185 I HN 0.615 nan 8.210 nan 0.000 0.443 186 G N 0.363 109.136 108.800 -0.045 0.000 2.504 186 G HA2 0.094 4.054 3.960 0.000 0.000 0.288 186 G HA3 0.094 4.054 3.960 0.000 0.000 0.288 186 G C 0.054 174.999 174.900 0.075 0.000 1.182 186 G CA -0.394 44.701 45.100 -0.009 0.000 0.894 186 G HN 0.156 nan 8.290 nan 0.000 0.521 187 N N -0.124 118.564 118.700 -0.020 0.000 2.567 187 N HA 0.363 5.103 4.740 0.000 0.000 0.195 187 N C 0.239 175.647 175.510 -0.170 0.000 1.242 187 N CA 0.876 53.876 53.050 -0.083 0.000 0.884 187 N CB 0.392 38.766 38.487 -0.187 0.000 1.007 187 N HN 0.761 nan 8.380 nan 0.000 0.450 188 A N -0.789 122.067 122.820 0.058 0.000 2.590 188 A HA 0.401 4.721 4.320 0.000 0.000 0.294 188 A C -1.760 176.010 177.584 0.311 0.000 1.046 188 A CA -0.851 51.268 52.037 0.136 0.000 0.684 188 A CB 0.312 19.246 19.000 -0.111 0.000 1.279 188 A HN 0.042 nan 8.150 nan 0.000 0.415 189 Y N 0.908 121.467 120.300 0.431 0.000 2.377 189 Y HA 0.467 5.017 4.550 0.000 0.000 0.330 189 Y C 1.293 177.374 175.900 0.301 0.000 1.108 189 Y CA 0.439 58.670 58.100 0.218 0.000 1.308 189 Y CB 1.450 39.965 38.460 0.092 0.000 1.216 189 Y HN 0.574 nan 8.280 nan 0.000 0.518 190 S N 2.803 118.745 115.700 0.402 0.000 2.452 190 S HA 0.185 4.655 4.470 0.000 0.000 0.284 190 S C 0.881 175.630 174.600 0.248 0.000 1.171 190 S CA -0.677 57.779 58.200 0.426 0.000 1.064 190 S CB 0.190 63.605 63.200 0.358 0.000 0.967 190 S HN 0.664 nan 8.310 nan 0.000 0.484 191 N N 3.097 121.937 118.700 0.233 0.000 2.376 191 N HA 0.212 4.952 4.740 0.000 0.000 0.177 191 N C -0.755 174.542 175.510 -0.356 0.000 1.024 191 N CA 0.762 53.811 53.050 -0.001 0.000 0.893 191 N CB 0.072 38.633 38.487 0.124 0.000 0.980 191 N HN 0.513 nan 8.380 nan 0.000 0.439 192 F N -1.278 118.706 119.950 0.057 0.000 2.588 192 F HA 0.370 4.897 4.527 0.000 0.000 0.314 192 F C -0.933 174.935 175.800 0.113 0.000 1.069 192 F CA -1.098 56.922 58.000 0.034 0.000 0.931 192 F CB 1.637 40.622 39.000 -0.025 0.000 1.260 192 F HN -0.237 nan 8.300 nan 0.000 0.465 193 Y N 1.731 122.063 120.300 0.054 0.000 2.294 193 Y HA 0.275 4.825 4.550 0.000 0.000 0.329 193 Y C -0.955 174.830 175.900 -0.192 0.000 1.135 193 Y CA -1.316 56.759 58.100 -0.042 0.000 1.213 193 Y CB 0.911 39.317 38.460 -0.090 0.000 1.141 193 Y HN 0.577 nan 8.280 nan 0.000 0.446 194 D N 4.036 124.186 120.400 -0.416 0.000 2.713 194 D HA 0.480 5.120 4.640 0.000 0.000 0.229 194 D C 0.092 176.001 176.300 -0.652 0.000 1.136 194 D CA 0.854 54.615 54.000 -0.399 0.000 1.010 194 D CB -0.217 40.494 40.800 -0.148 0.000 1.084 194 D HN 0.832 nan 8.370 nan 0.000 0.495 195 G N 0.319 108.498 108.800 -1.035 0.000 2.548 195 G HA2 0.368 4.328 3.960 0.000 0.000 0.301 195 G HA3 0.368 4.328 3.960 0.000 0.000 0.301 195 G C -1.212 173.349 174.900 -0.565 0.000 1.349 195 G CA -0.819 43.750 45.100 -0.885 0.000 0.792 195 G HN 0.111 nan 8.290 nan 0.000 0.481 196 W N -0.653 120.736 121.300 0.149 0.000 2.758 196 W HA 0.458 5.118 4.660 0.000 0.000 0.355 196 W C 1.243 177.860 176.519 0.164 0.000 1.223 196 W CA 0.053 57.516 57.345 0.197 0.000 1.182 196 W CB 1.795 31.325 29.460 0.117 0.000 1.464 196 W HN 0.682 nan 8.180 nan 0.000 0.630 197 S N -1.120 114.750 115.700 0.283 0.000 2.492 197 S HA 0.062 4.532 4.470 0.000 0.000 0.218 197 S C 0.150 174.695 174.600 -0.090 0.000 1.016 197 S CA 0.036 58.272 58.200 0.060 0.000 0.916 197 S CB 0.116 63.336 63.200 0.033 0.000 0.791 197 S HN 0.391 nan 8.310 nan 0.000 0.513 198 E N 0.767 120.967 120.200 -0.000 0.000 2.204 198 E HA 0.340 4.690 4.350 0.000 0.000 0.276 198 E C -0.554 175.973 176.600 -0.123 0.000 0.974 198 E CA -0.604 55.748 56.400 -0.080 0.000 0.815 198 E CB 0.852 30.577 29.700 0.041 0.000 1.119 198 E HN 0.287 nan 8.360 nan 0.000 0.393 199 F N 0.797 120.795 119.950 0.080 0.000 2.408 199 F HA -0.137 4.390 4.527 0.000 0.000 0.300 199 F C 2.259 178.057 175.800 -0.003 0.000 1.090 199 F CA 0.735 58.769 58.000 0.057 0.000 1.427 199 F CB -0.104 38.922 39.000 0.044 0.000 1.070 199 F HN 0.308 nan 8.300 nan 0.000 0.549 200 S N 0.336 116.100 115.700 0.107 0.000 2.763 200 S HA 0.108 4.579 4.470 0.000 0.000 0.237 200 S C 0.701 175.190 174.600 -0.184 0.000 0.966 200 S CA -0.530 57.663 58.200 -0.012 0.000 1.017 200 S CB -0.806 62.395 63.200 0.001 0.000 0.780 200 S HN 0.399 nan 8.310 nan 0.000 0.476 201 R N 0.582 120.924 120.500 -0.265 0.000 3.301 201 R HA -0.158 4.182 4.340 0.000 0.000 0.249 201 R C -0.306 175.380 176.300 -1.023 0.000 0.964 201 R CA 0.742 56.357 56.100 -0.808 0.000 0.653 201 R CB -2.106 27.596 30.300 -0.998 0.000 1.043 201 R HN 0.704 nan 8.270 nan 0.000 0.454 202 N N -1.758 116.696 118.700 -0.410 0.000 2.902 202 N HA 0.526 5.266 4.740 0.000 0.000 0.268 202 N C 0.517 176.104 175.510 0.128 0.000 1.450 202 N CA 0.302 53.251 53.050 -0.168 0.000 0.819 202 N CB 2.076 40.498 38.487 -0.108 0.000 1.540 202 N HN 0.164 nan 8.380 nan 0.000 0.545 203 G N 0.201 109.094 108.800 0.155 0.000 2.669 203 G HA2 -0.238 3.722 3.960 0.000 0.000 0.250 203 G HA3 -0.238 3.722 3.960 0.000 0.000 0.250 203 G C -0.763 174.289 174.900 0.252 0.000 1.247 203 G CA 0.070 45.273 45.100 0.171 0.000 0.958 203 G HN 0.534 nan 8.290 nan 0.000 0.559 204 V N 1.098 121.154 119.914 0.238 0.000 2.644 204 V HA 0.614 4.735 4.120 0.000 0.000 0.295 204 V C -0.101 176.154 176.094 0.269 0.000 1.053 204 V CA -0.009 62.414 62.300 0.204 0.000 0.987 204 V CB 1.483 33.362 31.823 0.095 0.000 1.006 204 V HN 1.018 nan 8.190 nan 0.000 0.472 205 Y N 2.045 122.364 120.300 0.033 0.000 2.391 205 Y HA 0.737 5.287 4.550 0.000 0.000 0.341 205 Y C 0.235 176.072 175.900 -0.106 0.000 0.965 205 Y CA 0.220 58.189 58.100 -0.218 0.000 1.067 205 Y CB 1.417 39.719 38.460 -0.264 0.000 1.199 205 Y HN 1.137 nan 8.280 nan 0.000 0.450 206 G N 4.455 112.704 108.800 -0.918 0.000 2.549 206 G HA2 -0.197 3.763 3.960 0.000 0.000 0.404 206 G HA3 -0.197 3.763 3.960 0.000 0.000 0.404 206 G C 0.563 175.380 174.900 -0.137 0.000 1.292 206 G CA -0.361 44.378 45.100 -0.600 0.000 0.935 206 G HN 1.164 nan 8.290 nan 0.000 0.512 207 I N -0.731 119.769 120.570 -0.117 0.000 2.530 207 I HA -0.159 4.011 4.170 0.000 0.000 0.257 207 I C 2.031 178.068 176.117 -0.134 0.000 1.179 207 I CA 2.041 63.281 61.300 -0.099 0.000 1.440 207 I CB -0.560 37.360 38.000 -0.133 0.000 1.087 207 I HN 0.574 nan 8.210 nan 0.000 0.440 208 N N 1.651 120.281 118.700 -0.117 0.000 2.453 208 N HA -0.152 4.588 4.740 0.000 0.000 0.183 208 N C 1.891 177.330 175.510 -0.118 0.000 1.041 208 N CA 1.750 54.736 53.050 -0.107 0.000 0.900 208 N CB 0.082 38.525 38.487 -0.073 0.000 0.961 208 N HN 0.597 nan 8.380 nan 0.000 0.443 209 T N -1.361 113.110 114.554 -0.138 0.000 2.962 209 T HA -0.044 4.306 4.350 0.000 0.000 0.270 209 T C 1.917 176.467 174.700 -0.250 0.000 1.088 209 T CA 0.684 62.686 62.100 -0.163 0.000 1.127 209 T CB -0.142 68.638 68.868 -0.147 0.000 0.883 209 T HN 0.149 nan 8.240 nan 0.000 0.493 210 L N 0.449 121.495 121.223 -0.295 0.000 2.357 210 L HA 0.256 4.596 4.340 0.000 0.000 0.211 210 L C 1.518 178.290 176.870 -0.164 0.000 1.075 210 L CA -0.007 54.672 54.840 -0.268 0.000 0.830 210 L CB -0.377 41.503 42.059 -0.299 0.000 0.996 210 L HN 0.309 nan 8.230 nan 0.000 0.467 211 N N 1.882 120.493 118.700 -0.147 0.000 2.427 211 N HA -0.090 4.650 4.740 0.000 0.000 0.269 211 N C -0.601 174.837 175.510 -0.120 0.000 1.235 211 N CA 0.457 53.428 53.050 -0.131 0.000 0.934 211 N CB 0.276 38.679 38.487 -0.139 0.000 1.121 211 N HN 0.114 nan 8.380 nan 0.000 0.480 212 N N 4.879 123.515 118.700 -0.106 0.000 2.666 212 N HA 0.129 4.869 4.740 0.000 0.000 0.253 212 N C -0.025 175.443 175.510 -0.069 0.000 1.621 212 N CA -0.295 52.702 53.050 -0.089 0.000 0.785 212 N CB 0.313 38.753 38.487 -0.078 0.000 1.332 212 N HN 0.523 nan 8.380 nan 0.000 0.514 213 M N -0.355 119.198 119.600 -0.079 0.000 2.502 213 M HA 0.347 4.827 4.480 0.000 0.000 0.243 213 M C 1.114 177.461 176.300 0.079 0.000 1.130 213 M CA 0.236 55.522 55.300 -0.024 0.000 1.055 213 M CB -0.927 31.619 32.600 -0.090 0.000 1.457 213 M HN 0.407 nan 8.290 nan 0.000 0.488 214 G N 0.410 109.204 108.800 -0.010 0.000 2.610 214 G HA2 -0.137 3.823 3.960 0.000 0.000 0.304 214 G HA3 -0.137 3.823 3.960 0.000 0.000 0.304 214 G C -0.637 174.250 174.900 -0.022 0.000 1.309 214 G CA -0.573 44.524 45.100 -0.006 0.000 0.906 214 G HN 0.262 nan 8.290 nan 0.000 0.521 215 T N -0.449 114.106 114.554 0.001 0.000 2.942 215 T HA 0.698 5.048 4.350 0.000 0.000 0.289 215 T C -0.767 173.984 174.700 0.085 0.000 1.044 215 T CA -0.394 61.677 62.100 -0.050 0.000 1.023 215 T CB 2.020 70.850 68.868 -0.063 0.000 1.123 215 T HN 1.261 nan 8.240 nan 0.000 0.512 216 L N 2.101 123.293 121.223 -0.052 0.000 2.404 216 L HA 0.566 4.906 4.340 0.000 0.000 0.272 216 L C -1.910 174.906 176.870 -0.090 0.000 0.980 216 L CA -0.600 54.309 54.840 0.115 0.000 0.836 216 L CB 0.774 42.991 42.059 0.263 0.000 1.238 216 L HN 0.599 nan 8.230 nan 0.000 0.408 217 Y N 3.346 123.712 120.300 0.111 0.000 2.420 217 Y HA 0.855 5.406 4.550 0.000 0.000 0.334 217 Y C 0.336 176.362 175.900 0.209 0.000 1.094 217 Y CA -0.453 57.752 58.100 0.174 0.000 1.126 217 Y CB 2.071 40.535 38.460 0.008 0.000 1.217 217 Y HN 0.709 nan 8.280 nan 0.000 0.462 218 A N 3.165 126.146 122.820 0.269 0.000 2.498 218 A HA 0.983 5.303 4.320 0.000 0.000 0.298 218 A C -0.921 176.416 177.584 -0.410 0.000 1.075 218 A CA -0.918 51.047 52.037 -0.119 0.000 0.714 218 A CB 2.010 20.779 19.000 -0.384 0.000 1.299 218 A HN 0.909 nan 8.150 nan 0.000 0.407 219 R N 0.425 120.580 120.500 -0.575 0.000 2.733 219 R HA 0.569 4.909 4.340 0.000 0.000 0.272 219 R C -1.660 174.486 176.300 -0.257 0.000 1.029 219 R CA -0.918 54.861 56.100 -0.535 0.000 0.888 219 R CB 0.578 30.439 30.300 -0.731 0.000 1.251 219 R HN 0.702 nan 8.270 nan 0.000 0.464 220 H N 0.127 119.204 119.070 0.012 0.000 2.620 220 H HA 0.204 4.760 4.556 0.000 0.000 0.313 220 H C 0.839 176.093 175.328 -0.122 0.000 1.075 220 H CA -0.244 55.791 56.048 -0.021 0.000 1.397 220 H CB 1.928 31.693 29.762 0.006 0.000 1.446 220 H HN 0.385 nan 8.280 nan 0.000 0.493 221 V N 2.554 122.471 119.914 0.005 0.000 2.427 221 V HA -0.157 3.963 4.120 0.000 0.000 0.248 221 V C 0.903 176.995 176.094 -0.005 0.000 1.051 221 V CA 1.315 63.614 62.300 -0.000 0.000 1.048 221 V CB -0.544 31.340 31.823 0.103 0.000 0.666 221 V HN 0.829 nan 8.190 nan 0.000 0.456 222 N N -0.686 118.014 118.700 0.000 0.000 2.265 222 N HA 0.452 5.192 4.740 0.000 0.000 0.300 222 N C 0.256 175.729 175.510 -0.062 0.000 1.148 222 N CA 0.014 53.048 53.050 -0.027 0.000 0.772 222 N CB 2.211 40.677 38.487 -0.035 0.000 1.434 222 N HN -0.038 nan 8.380 nan 0.000 0.481 223 A N 0.512 123.280 122.820 -0.086 0.000 1.970 223 A HA 0.322 4.642 4.320 0.000 0.000 0.216 223 A C 1.647 179.143 177.584 -0.146 0.000 1.170 223 A CA 1.796 53.743 52.037 -0.150 0.000 0.645 223 A CB -1.210 17.729 19.000 -0.102 0.000 0.816 223 A HN 1.454 nan 8.150 nan 0.000 0.447 224 G N -0.928 107.816 108.800 -0.093 0.000 3.078 224 G HA2 -0.312 3.648 3.960 0.000 0.000 0.227 224 G HA3 -0.312 3.648 3.960 0.000 0.000 0.227 224 G C 0.797 175.659 174.900 -0.063 0.000 1.306 224 G CA 1.385 46.440 45.100 -0.076 0.000 0.841 224 G HN 2.022 nan 8.290 nan 0.000 0.530 225 S N -1.906 113.752 115.700 -0.071 0.000 2.732 225 S HA 0.692 5.162 4.470 0.000 0.000 0.293 225 S C 1.038 175.608 174.600 -0.049 0.000 1.159 225 S CA 0.922 59.091 58.200 -0.052 0.000 0.847 225 S CB 1.342 64.515 63.200 -0.046 0.000 1.169 225 S HN 0.812 nan 8.310 nan 0.000 0.501 226 T N 0.472 115.005 114.554 -0.036 0.000 2.985 226 T HA 0.279 4.629 4.350 0.000 0.000 0.266 226 T C 1.113 175.795 174.700 -0.030 0.000 1.076 226 T CA 0.645 62.727 62.100 -0.030 0.000 1.135 226 T CB -0.796 68.059 68.868 -0.022 0.000 0.890 226 T HN 0.948 nan 8.240 nan 0.000 0.480 227 G N 2.795 111.576 108.800 -0.032 0.000 2.547 227 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 227 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 227 G C -2.732 172.144 174.900 -0.040 0.000 1.211 227 G CA -1.514 43.568 45.100 -0.030 0.000 0.950 227 G HN 0.082 nan 8.290 nan 0.000 0.504 228 P HA 0.455 nan 4.420 nan 0.000 0.282 228 P C -0.850 176.423 177.300 -0.045 0.000 1.249 228 P CA -0.149 62.927 63.100 -0.039 0.000 0.806 228 P CB 1.734 33.421 31.700 -0.023 0.000 0.984 229 I N 1.376 121.907 120.570 -0.064 0.000 2.656 229 I HA 0.403 4.573 4.170 0.000 0.000 0.292 229 I C -0.040 176.059 176.117 -0.030 0.000 1.144 229 I CA -0.734 60.533 61.300 -0.055 0.000 1.038 229 I CB 2.991 40.936 38.000 -0.092 0.000 1.244 229 I HN 0.188 nan 8.210 nan 0.000 0.420 230 K N 3.922 124.322 120.400 -0.000 0.000 2.397 230 K HA 0.687 5.007 4.320 0.000 0.000 0.253 230 K C -1.261 175.317 176.600 -0.037 0.000 0.932 230 K CA -0.337 55.950 56.287 -0.000 0.000 0.795 230 K CB 1.940 34.434 32.500 -0.011 0.000 1.159 230 K HN 0.671 nan 8.250 nan 0.000 0.424 231 S N 1.067 116.657 115.700 -0.183 0.000 2.621 231 S HA 0.514 4.984 4.470 0.000 0.000 0.302 231 S C -1.063 173.301 174.600 -0.394 0.000 1.093 231 S CA -0.695 57.306 58.200 -0.331 0.000 1.017 231 S CB 1.900 64.765 63.200 -0.559 0.000 1.077 231 S HN 0.593 nan 8.310 nan 0.000 0.517 232 T N 1.783 116.202 114.554 -0.224 0.000 2.930 232 T HA 0.402 4.752 4.350 0.000 0.000 0.313 232 T C -0.480 174.192 174.700 -0.046 0.000 1.019 232 T CA -0.298 61.748 62.100 -0.090 0.000 1.004 232 T CB 0.487 69.307 68.868 -0.081 0.000 0.987 232 T HN 0.588 nan 8.240 nan 0.000 0.456 233 I N 3.578 124.192 120.570 0.074 0.000 2.352 233 I HA 0.429 4.599 4.170 0.000 0.000 0.290 233 I C -0.254 175.882 176.117 0.032 0.000 1.036 233 I CA -0.701 60.640 61.300 0.068 0.000 1.336 233 I CB 0.366 38.449 38.000 0.138 0.000 1.407 233 I HN 0.450 nan 8.210 nan 0.000 0.497 234 R N 7.048 127.548 120.500 0.000 0.000 2.295 234 R HA 0.504 4.845 4.340 0.000 0.000 0.324 234 R C -1.158 175.095 176.300 -0.078 0.000 0.968 234 R CA -0.660 55.373 56.100 -0.112 0.000 0.837 234 R CB 1.470 31.657 30.300 -0.189 0.000 1.133 234 R HN 0.524 nan 8.270 nan 0.000 0.450 235 I N 3.697 124.142 120.570 -0.208 0.000 2.331 235 I HA 0.211 4.381 4.170 0.000 0.000 0.292 235 I C -0.608 175.273 176.117 -0.394 0.000 0.998 235 I CA -0.263 61.001 61.300 -0.059 0.000 1.267 235 I CB 0.501 38.515 38.000 0.023 0.000 1.386 235 I HN 0.403 nan 8.210 nan 0.000 0.476 236 Y N 5.768 126.036 120.300 -0.055 0.000 2.352 236 Y HA 0.593 5.143 4.550 0.000 0.000 0.339 236 Y C -0.471 175.543 175.900 0.190 0.000 0.992 236 Y CA -0.560 57.521 58.100 -0.031 0.000 1.100 236 Y CB 1.244 39.645 38.460 -0.098 0.000 1.192 236 Y HN 0.275 nan 8.280 nan 0.000 0.458 237 F N 2.571 122.523 119.950 0.004 0.000 2.469 237 F HA 0.512 5.039 4.527 0.000 0.000 0.332 237 F C -0.193 175.567 175.800 -0.066 0.000 1.103 237 F CA -1.915 56.069 58.000 -0.028 0.000 0.979 237 F CB 2.072 41.063 39.000 -0.014 0.000 1.137 237 F HN 0.276 nan 8.300 nan 0.000 0.463 238 K N 5.125 125.546 120.400 0.037 0.000 2.690 238 K HA 0.440 4.760 4.320 0.000 0.000 0.243 238 K C -3.067 173.426 176.600 -0.178 0.000 0.982 238 K CA -1.779 54.462 56.287 -0.077 0.000 0.955 238 K CB 1.773 34.229 32.500 -0.074 0.000 1.185 238 K HN 0.146 nan 8.250 nan 0.000 0.467 239 P HA 0.041 nan 4.420 nan 0.000 0.269 239 P C -1.140 175.997 177.300 -0.272 0.000 1.263 239 P CA 0.106 62.894 63.100 -0.520 0.000 0.813 239 P CB 0.458 31.573 31.700 -0.975 0.000 0.868 240 K N 1.984 122.288 120.400 -0.160 0.000 2.095 240 K HA 0.295 4.615 4.320 0.000 0.000 0.252 240 K C 0.084 176.591 176.600 -0.155 0.000 0.977 240 K CA -0.843 55.266 56.287 -0.297 0.000 0.900 240 K CB 0.434 32.633 32.500 -0.503 0.000 1.060 240 K HN 0.518 nan 8.250 nan 0.000 0.449 241 H N -1.562 117.528 119.070 0.033 0.000 2.506 241 H HA -0.143 4.413 4.556 0.000 0.000 0.323 241 H C -0.622 174.747 175.328 0.067 0.000 1.076 241 H CA -0.278 55.792 56.048 0.037 0.000 1.108 241 H CB -1.817 27.972 29.762 0.045 0.000 1.569 241 H HN 0.078 nan 8.280 nan 0.000 0.399 242 V N 0.788 120.759 119.914 0.096 0.000 2.649 242 V HA 0.249 4.369 4.120 0.000 0.000 0.292 242 V C 0.776 176.831 176.094 -0.065 0.000 1.055 242 V CA -0.185 62.166 62.300 0.086 0.000 1.023 242 V CB 1.821 33.644 31.823 0.000 0.000 0.992 242 V HN 0.355 nan 8.190 nan 0.000 0.480 243 K N 2.628 122.943 120.400 -0.141 0.000 2.471 243 K HA 0.780 5.100 4.320 0.000 0.000 0.252 243 K C -0.926 175.278 176.600 -0.661 0.000 0.938 243 K CA -0.457 55.523 56.287 -0.512 0.000 0.796 243 K CB 2.409 34.527 32.500 -0.637 0.000 1.161 243 K HN 0.844 nan 8.250 nan 0.000 0.425 244 A N 3.568 125.880 122.820 -0.847 0.000 2.393 244 A HA 0.731 5.051 4.320 0.000 0.000 0.306 244 A C -1.509 175.735 177.584 -0.565 0.000 1.050 244 A CA -0.746 50.902 52.037 -0.649 0.000 0.724 244 A CB 1.162 19.456 19.000 -1.178 0.000 1.248 244 A HN 0.642 nan 8.150 nan 0.000 0.424 245 W N 0.927 122.296 121.300 0.115 0.000 2.820 245 W HA 0.507 5.167 4.660 0.000 0.000 0.350 245 W C 0.021 176.706 176.519 0.276 0.000 1.116 245 W CA -0.971 56.494 57.345 0.201 0.000 1.146 245 W CB 0.902 30.526 29.460 0.273 0.000 1.433 245 W HN 0.694 nan 8.180 nan 0.000 0.561 246 I N 2.332 123.189 120.570 0.479 0.000 4.847 246 I HA -0.268 3.902 4.170 0.000 0.000 0.126 246 I C -1.915 174.358 176.117 0.260 0.000 1.192 246 I CA -0.072 61.410 61.300 0.303 0.000 2.660 246 I CB -0.958 37.187 38.000 0.241 0.000 1.953 246 I HN -0.191 nan 8.210 nan 0.000 0.325 247 P HA 0.276 nan 4.420 nan 0.000 0.272 247 P C -0.589 176.715 177.300 0.007 0.000 1.230 247 P CA -0.026 63.198 63.100 0.207 0.000 0.788 247 P CB 0.995 32.829 31.700 0.224 0.000 0.949 248 R N -0.047 120.381 120.500 -0.120 0.000 2.795 248 R HA 0.708 5.048 4.340 0.000 0.000 0.268 248 R C -2.947 173.166 176.300 -0.312 0.000 1.041 248 R CA -2.343 53.632 56.100 -0.209 0.000 0.927 248 R CB -0.722 29.413 30.300 -0.275 0.000 1.235 248 R HN 0.117 nan 8.270 nan 0.000 0.463 249 P HA 0.176 nan 4.420 nan 0.000 0.265 249 P C -2.368 174.670 177.300 -0.438 0.000 1.193 249 P CA -0.712 62.188 63.100 -0.333 0.000 0.765 249 P CB 0.013 31.564 31.700 -0.248 0.000 0.823 250 P HA 0.156 nan 4.420 nan 0.000 0.269 250 P C -0.267 176.854 177.300 -0.299 0.000 1.215 250 P CA -0.337 62.390 63.100 -0.621 0.000 0.780 250 P CB 0.456 31.769 31.700 -0.646 0.000 0.898 251 R N 2.142 122.530 120.500 -0.187 0.000 2.502 251 R HA 0.010 4.350 4.340 0.000 0.000 0.292 251 R C 0.588 176.771 176.300 -0.195 0.000 0.998 251 R CA 0.359 56.346 56.100 -0.189 0.000 1.056 251 R CB -0.599 29.569 30.300 -0.220 0.000 0.939 251 R HN 0.410 nan 8.270 nan 0.000 0.411 252 L N 4.810 125.910 121.223 -0.205 0.000 2.187 252 L HA 0.284 4.624 4.340 0.000 0.000 0.197 252 L C 0.065 176.851 176.870 -0.140 0.000 1.090 252 L CA 0.911 55.659 54.840 -0.153 0.000 0.781 252 L CB -0.072 41.901 42.059 -0.143 0.000 0.956 252 L HN 0.677 nan 8.230 nan 0.000 0.463 253 C N 1.726 120.936 119.300 -0.150 0.000 2.689 253 C HA 0.231 4.691 4.460 0.000 0.000 0.409 253 C C 0.611 175.512 174.990 -0.149 0.000 1.293 253 C CA -0.990 57.986 59.018 -0.069 0.000 2.136 253 C CB -0.227 27.554 27.740 0.069 0.000 2.719 253 C HN 0.433 nan 8.230 nan 0.000 0.644 254 Q N 0.314 120.071 119.800 -0.072 0.000 2.417 254 Q HA 0.221 4.561 4.340 0.000 0.000 0.241 254 Q C -0.751 175.203 176.000 -0.077 0.000 1.008 254 Q CA 0.169 55.915 55.803 -0.095 0.000 0.901 254 Q CB 0.308 29.049 28.738 0.006 0.000 1.259 254 Q HN 0.653 nan 8.270 nan 0.000 0.489 255 Y N 1.057 121.396 120.300 0.065 0.000 2.359 255 Y HA 0.001 4.551 4.550 0.000 0.000 0.330 255 Y C 1.451 177.386 175.900 0.058 0.000 1.143 255 Y CA 0.195 58.334 58.100 0.066 0.000 1.318 255 Y CB 0.707 39.193 38.460 0.043 0.000 1.234 255 Y HN 0.535 nan 8.280 nan 0.000 0.522 256 E N 1.142 121.481 120.200 0.232 0.000 2.332 256 E HA 0.122 4.472 4.350 0.000 0.000 0.202 256 E C -0.008 176.656 176.600 0.106 0.000 0.877 256 E CA 0.493 56.974 56.400 0.135 0.000 0.979 256 E CB 0.562 30.320 29.700 0.097 0.000 0.969 256 E HN 0.434 nan 8.360 nan 0.000 0.495 257 K N -0.129 120.340 120.400 0.115 0.000 2.400 257 K HA 0.619 4.939 4.320 0.000 0.000 0.246 257 K C 0.129 176.749 176.600 0.032 0.000 0.995 257 K CA -0.540 55.785 56.287 0.063 0.000 0.840 257 K CB 1.877 34.410 32.500 0.057 0.000 1.293 257 K HN -0.076 nan 8.250 nan 0.000 0.445 258 A N 0.740 123.554 122.820 -0.010 0.000 2.308 258 A HA 0.086 4.406 4.320 0.000 0.000 0.217 258 A C 0.932 178.478 177.584 -0.064 0.000 1.216 258 A CA 0.665 52.668 52.037 -0.057 0.000 0.864 258 A CB 0.046 19.012 19.000 -0.057 0.000 0.902 258 A HN 0.616 nan 8.150 nan 0.000 0.499 259 K N -0.306 120.073 120.400 -0.036 0.000 2.402 259 K HA 0.122 4.442 4.320 0.000 0.000 0.203 259 K C -0.745 175.837 176.600 -0.029 0.000 1.077 259 K CA 0.304 56.564 56.287 -0.045 0.000 1.051 259 K CB 0.430 32.910 32.500 -0.035 0.000 0.907 259 K HN 0.683 nan 8.250 nan 0.000 0.554 260 N N -2.609 116.097 118.700 0.010 0.000 2.591 260 N HA 0.079 4.819 4.740 0.000 0.000 0.263 260 N C 0.341 175.918 175.510 0.111 0.000 1.308 260 N CA -0.826 52.250 53.050 0.045 0.000 0.837 260 N CB 1.171 39.702 38.487 0.073 0.000 1.548 260 N HN -0.324 nan 8.380 nan 0.000 0.493 261 V N -0.423 119.580 119.914 0.149 0.000 3.186 261 V HA -0.116 4.004 4.120 0.000 0.000 0.270 261 V C 0.213 176.501 176.094 0.323 0.000 1.149 261 V CA 0.636 63.078 62.300 0.236 0.000 1.160 261 V CB -1.607 30.368 31.823 0.253 0.000 0.758 261 V HN 0.643 nan 8.190 nan 0.000 0.516 262 N N 2.451 121.300 118.700 0.248 0.000 2.236 262 N HA 0.015 4.755 4.740 0.000 0.000 0.274 262 N C -0.545 175.110 175.510 0.240 0.000 1.339 262 N CA 0.660 53.830 53.050 0.200 0.000 0.845 262 N CB -0.114 38.430 38.487 0.095 0.000 1.091 262 N HN 0.556 nan 8.380 nan 0.000 0.489 263 F N -0.636 119.340 119.950 0.043 0.000 2.631 263 F HA 0.552 5.079 4.527 0.000 0.000 0.328 263 F C -0.109 175.697 175.800 0.010 0.000 1.067 263 F CA -1.402 56.607 58.000 0.015 0.000 0.969 263 F CB 1.290 40.284 39.000 -0.010 0.000 1.332 263 F HN 0.220 nan 8.300 nan 0.000 0.490 264 Q N 3.062 122.860 119.800 -0.004 0.000 2.333 264 Q HA 0.437 4.777 4.340 0.000 0.000 0.268 264 Q C -2.627 173.418 176.000 0.075 0.000 1.007 264 Q CA -2.567 53.179 55.803 -0.094 0.000 0.810 264 Q CB 1.805 30.531 28.738 -0.021 0.000 1.264 264 Q HN 0.492 nan 8.270 nan 0.000 0.452 265 P HA -0.072 nan 4.420 nan 0.000 0.262 265 P C -1.119 176.251 177.300 0.116 0.000 1.182 265 P CA 0.402 63.616 63.100 0.190 0.000 0.761 265 P CB 0.754 32.516 31.700 0.102 0.000 0.795 266 S N 1.398 117.167 115.700 0.115 0.000 2.595 266 S HA 0.697 5.168 4.470 0.000 0.000 0.281 266 S C 0.176 174.796 174.600 0.032 0.000 1.117 266 S CA -0.789 57.444 58.200 0.054 0.000 0.873 266 S CB 1.479 64.702 63.200 0.038 0.000 1.108 266 S HN 0.551 nan 8.310 nan 0.000 0.477 267 G N 0.581 109.391 108.800 0.017 0.000 2.554 267 G HA2 0.374 4.334 3.960 0.000 0.000 0.238 267 G HA3 0.374 4.334 3.960 0.000 0.000 0.238 267 G C 0.931 175.827 174.900 -0.007 0.000 1.259 267 G CA -0.440 44.663 45.100 0.006 0.000 0.843 267 G HN 0.842 nan 8.290 nan 0.000 0.582 268 V N 1.453 121.360 119.914 -0.012 0.000 2.277 268 V HA -0.139 3.981 4.120 0.000 0.000 0.253 268 V C 1.825 177.904 176.094 -0.025 0.000 1.067 268 V CA 2.557 64.842 62.300 -0.024 0.000 1.047 268 V CB -1.283 30.526 31.823 -0.022 0.000 0.649 268 V HN 1.052 nan 8.190 nan 0.000 0.447 269 T N -4.285 110.259 114.554 -0.017 0.000 2.626 269 T HA 0.474 4.824 4.350 0.000 0.000 0.299 269 T C -0.213 174.481 174.700 -0.009 0.000 1.181 269 T CA -0.012 62.079 62.100 -0.015 0.000 1.053 269 T CB 1.559 70.418 68.868 -0.014 0.000 1.566 269 T HN 0.362 nan 8.240 nan 0.000 0.486 270 T N -0.346 114.204 114.554 -0.007 0.000 2.814 270 T HA 0.696 5.046 4.350 0.000 0.000 0.284 270 T C 0.381 175.079 174.700 -0.004 0.000 0.998 270 T CA -0.076 62.022 62.100 -0.004 0.000 0.935 270 T CB 0.739 69.606 68.868 -0.002 0.000 1.167 270 T HN 1.131 nan 8.240 nan 0.000 0.545 271 T N -1.741 112.812 114.554 -0.002 0.000 2.910 271 T HA 0.843 5.193 4.350 0.000 0.000 0.287 271 T C -0.336 174.363 174.700 -0.002 0.000 1.050 271 T CA -1.224 60.875 62.100 -0.002 0.000 1.011 271 T CB 1.662 70.530 68.868 -0.001 0.000 1.195 271 T HN 1.130 nan 8.240 nan 0.000 0.540 272 R N -0.504 119.995 120.500 -0.002 0.000 2.870 272 R HA 0.558 4.898 4.340 0.000 0.000 0.262 272 R C -0.375 175.924 176.300 -0.001 0.000 1.112 272 R CA -1.185 54.914 56.100 -0.001 0.000 0.976 272 R CB 0.843 31.142 30.300 -0.001 0.000 1.261 272 R HN 0.663 nan 8.270 nan 0.000 0.453 273 Q N 0.750 120.550 119.800 -0.001 0.000 2.931 273 Q HA 0.255 4.595 4.340 0.000 0.000 0.198 273 Q C -0.124 175.876 176.000 -0.001 0.000 1.137 273 Q CA -0.388 55.414 55.803 -0.001 0.000 0.590 273 Q CB -0.066 28.672 28.738 -0.000 0.000 4.856 273 Q HN 0.739 nan 8.270 nan 0.000 0.348 274 S N 0.181 115.880 115.700 -0.001 0.000 2.546 274 S HA -0.137 4.333 4.470 0.000 0.000 0.298 274 S C 1.206 175.805 174.600 -0.001 0.000 1.277 274 S CA 0.042 58.242 58.200 -0.001 0.000 1.033 274 S CB -0.130 63.070 63.200 -0.001 0.000 0.760 274 S HN 0.498 nan 8.310 nan 0.000 0.488 275 I N 0.931 121.500 120.570 -0.002 0.000 3.010 275 I HA -0.102 4.068 4.170 0.000 0.000 0.271 275 I C 1.653 177.769 176.117 -0.002 0.000 1.293 275 I CA 1.005 62.304 61.300 -0.002 0.000 1.452 275 I CB -1.275 36.724 38.000 -0.002 0.000 1.082 275 I HN 0.710 nan 8.210 nan 0.000 0.484 276 T N -0.725 113.828 114.554 -0.001 0.000 3.060 276 T HA 0.043 4.393 4.350 0.000 0.000 0.249 276 T C 0.893 175.592 174.700 -0.001 0.000 1.079 276 T CA 0.213 62.312 62.100 -0.001 0.000 1.013 276 T CB -0.053 68.815 68.868 -0.001 0.000 0.975 276 T HN 0.188 nan 8.240 nan 0.000 0.518 277 T N 4.330 118.883 114.554 -0.001 0.000 2.738 277 T HA 0.149 4.499 4.350 0.000 0.000 0.293 277 T C 1.101 175.801 174.700 -0.001 0.000 0.913 277 T CA -0.136 61.964 62.100 -0.001 0.000 1.103 277 T CB 0.370 69.238 68.868 -0.001 0.000 0.880 277 T HN 0.076 nan 8.240 nan 0.000 0.526 278 M N 2.399 121.999 119.600 -0.000 0.000 2.691 278 M HA 0.086 4.566 4.480 0.000 0.000 0.227 278 M C 0.972 177.272 176.300 -0.000 0.000 1.120 278 M CA 0.444 55.744 55.300 -0.000 0.000 1.034 278 M CB -1.202 31.398 32.600 -0.000 0.000 1.675 278 M HN 0.490 nan 8.290 nan 0.000 0.514 279 T N 0.623 115.177 114.554 -0.000 0.000 2.952 279 T HA 0.368 4.718 4.350 0.000 0.000 0.305 279 T C -0.382 174.318 174.700 -0.000 0.000 1.064 279 T CA -0.711 61.389 62.100 -0.000 0.000 1.008 279 T CB 1.286 70.154 68.868 0.000 0.000 1.078 279 T HN 0.073 nan 8.240 nan 0.000 0.459 280 N N 2.543 121.243 118.700 -0.000 0.000 2.441 280 N HA 0.277 5.017 4.740 0.000 0.000 0.251 280 N C 0.556 176.066 175.510 0.000 0.000 1.242 280 N CA 0.203 53.253 53.050 -0.000 0.000 0.898 280 N CB 1.110 39.598 38.487 0.000 0.000 1.100 280 N HN 0.823 nan 8.380 nan 0.000 0.443 281 T N 0.000 114.554 114.554 0.000 0.000 3.816 281 T HA 0.000 4.350 4.350 0.000 0.000 0.228 281 T CA 0.000 62.100 62.100 0.000 0.000 1.349 281 T CB 0.000 68.868 68.868 0.000 0.000 0.612 281 T HN 0.000 nan 8.240 nan 0.000 0.658