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 3msy_1_D DATA FIRST_RESID 28 DATA SEQUENCE IPXVAPLARE FRGSHXXXTH RATIVTRVHT DAGIIGEAYT GDEHETXFDI DATA SEQUENCE DRIIHEELAP TLIGQDAXAI ERLWDSGYKV TFDILRDRRL GLVALAAVNT DATA SEQUENCE AIWDAVGKAL KXPLWKLWGG YRNELPXIAI GGYYGEPLGS IADEXHNYQE DATA SEQUENCE LGLAGVKFKV GGLSAAEDAA RITAAREAAG DDFIICIDAN QGYKPAVAVD DATA SEQUENCE LSRRIADLNI RWFEEPVEWH NDKRSXRDVR YQGSVPVCAG QTEFSASGCR DATA SEQUENCE DLXETGAIDV CNFDSSWSGG PTAWLRTAAI ATSYDVQXGH HEEPQVSTHL DATA SEQUENCE LASQPHGTIA ECFHPDRDPF WWNXITNRPK LNNGTLTLSD RPGLGWDLNW DATA SEQUENCE DYID 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.115 176.117 -0.003 0.000 1.063 28 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 28 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 32 A N 0.663 123.556 122.820 0.121 0.000 2.532 32 A HA 0.919 5.239 4.320 -0.000 0.000 0.296 32 A C -3.522 174.222 177.584 0.267 0.000 1.058 32 A CA -1.044 51.067 52.037 0.125 0.000 0.729 32 A CB 1.994 20.972 19.000 -0.037 0.000 1.285 32 A HN 0.184 nan 8.150 nan 0.000 0.396 33 P HA 0.543 nan 4.420 nan 0.000 0.301 33 P C -1.049 176.429 177.300 0.297 0.000 1.385 33 P CA -0.326 62.905 63.100 0.218 0.000 0.902 33 P CB 1.131 32.897 31.700 0.111 0.000 0.965 34 L N 2.167 123.594 121.223 0.339 0.000 2.322 34 L HA 0.949 5.289 4.340 -0.000 0.000 0.281 34 L C -0.921 176.146 176.870 0.329 0.000 1.014 34 L CA -0.715 54.341 54.840 0.360 0.000 0.815 34 L CB 1.589 43.862 42.059 0.357 0.000 1.247 34 L HN 0.300 nan 8.230 nan 0.000 0.421 35 A N 4.668 127.716 122.820 0.380 0.000 2.350 35 A HA 0.878 5.198 4.320 -0.000 0.000 0.324 35 A C -0.524 177.237 177.584 0.295 0.000 1.118 35 A CA -0.808 51.425 52.037 0.327 0.000 0.783 35 A CB 1.005 20.221 19.000 0.360 0.000 1.236 35 A HN 0.806 nan 8.150 nan 0.000 0.457 36 R N 2.581 123.244 120.500 0.272 0.000 2.422 36 R HA 0.284 4.624 4.340 -0.000 0.000 0.307 36 R C -0.957 175.480 176.300 0.229 0.000 1.004 36 R CA -0.724 55.516 56.100 0.233 0.000 0.882 36 R CB 1.581 32.024 30.300 0.238 0.000 1.164 36 R HN 0.813 nan 8.270 nan 0.000 0.489 37 E N 2.879 123.201 120.200 0.203 0.000 2.413 37 E HA 0.033 4.383 4.350 -0.000 0.000 0.263 37 E C -0.606 176.078 176.600 0.140 0.000 1.015 37 E CA 0.256 56.758 56.400 0.169 0.000 0.916 37 E CB 0.636 30.441 29.700 0.176 0.000 0.947 37 E HN 0.272 nan 8.360 nan 0.000 0.440 38 F N 1.419 121.380 119.950 0.019 0.000 2.493 38 F HA 0.387 4.913 4.527 -0.000 0.000 0.329 38 F C 0.217 176.006 175.800 -0.018 0.000 1.126 38 F CA -0.636 57.381 58.000 0.028 0.000 0.937 38 F CB 1.674 40.754 39.000 0.134 0.000 1.146 38 F HN 0.223 nan 8.300 nan 0.000 0.442 39 R N 2.704 123.292 120.500 0.147 0.000 2.500 39 R HA 0.574 4.914 4.340 -0.000 0.000 0.299 39 R C -0.862 175.464 176.300 0.043 0.000 1.038 39 R CA -0.788 55.308 56.100 -0.006 0.000 0.903 39 R CB 1.812 32.051 30.300 -0.100 0.000 1.177 39 R HN 0.814 nan 8.270 nan 0.000 0.455 40 G N 1.414 110.292 108.800 0.131 0.000 2.609 40 G HA2 0.330 4.290 3.960 -0.000 0.000 0.308 40 G HA3 0.330 4.290 3.960 -0.000 0.000 0.308 40 G C -0.278 174.754 174.900 0.219 0.000 1.369 40 G CA -0.479 44.739 45.100 0.195 0.000 0.958 40 G HN 0.524 nan 8.290 nan 0.000 0.499 41 S N 1.766 117.635 115.700 0.282 0.000 2.608 41 S HA 0.396 4.866 4.470 -0.000 0.000 0.261 41 S C 0.114 174.810 174.600 0.159 0.000 1.314 41 S CA -0.544 57.868 58.200 0.354 0.000 0.992 41 S CB 1.065 64.437 63.200 0.288 0.000 0.935 41 S HN 0.632 nan 8.310 nan 0.000 0.564 47 H N 0.151 118.936 119.070 -0.475 0.000 2.985 47 H HA 0.786 5.342 4.556 -0.000 0.000 0.360 47 H C -1.023 173.879 175.328 -0.711 0.000 1.221 47 H CA -0.724 54.945 56.048 -0.632 0.000 1.121 47 H CB 1.888 31.476 29.762 -0.290 0.000 1.854 47 H HN 0.037 nan 8.280 nan 0.000 0.551 48 R N 0.795 121.014 120.500 -0.469 0.000 2.439 48 R HA 0.703 5.043 4.340 -0.000 0.000 0.310 48 R C -1.021 174.935 176.300 -0.573 0.000 0.955 48 R CA -0.624 55.130 56.100 -0.576 0.000 0.853 48 R CB 1.710 31.575 30.300 -0.725 0.000 1.171 48 R HN 0.763 nan 8.270 nan 0.000 0.449 49 A N 1.510 124.017 122.820 -0.521 0.000 2.413 49 A HA 0.829 5.149 4.320 -0.000 0.000 0.307 49 A C -0.651 176.809 177.584 -0.207 0.000 1.087 49 A CA -0.545 51.301 52.037 -0.318 0.000 0.750 49 A CB 2.213 20.980 19.000 -0.390 0.000 1.296 49 A HN 0.579 nan 8.150 nan 0.000 0.423 50 T N 0.005 114.573 114.554 0.024 0.000 2.733 50 T HA 0.522 4.872 4.350 -0.000 0.000 0.312 50 T C -1.862 172.950 174.700 0.186 0.000 1.590 50 T CA -0.372 61.782 62.100 0.090 0.000 1.005 50 T CB 0.636 69.593 68.868 0.148 0.000 1.528 50 T HN 0.599 nan 8.240 nan 0.000 0.496 51 I N 2.523 123.204 120.570 0.186 0.000 2.406 51 I HA 0.486 4.655 4.170 -0.000 0.000 0.290 51 I C -0.399 175.874 176.117 0.259 0.000 0.999 51 I CA -1.068 60.360 61.300 0.213 0.000 1.124 51 I CB 2.075 40.163 38.000 0.148 0.000 1.289 51 I HN 0.302 nan 8.210 nan 0.000 0.441 52 V N 5.611 125.707 119.914 0.302 0.000 2.334 52 V HA 0.217 4.337 4.120 -0.000 0.000 0.267 52 V C 0.269 176.521 176.094 0.264 0.000 1.040 52 V CA -0.170 62.307 62.300 0.296 0.000 0.866 52 V CB 0.994 32.999 31.823 0.302 0.000 1.019 52 V HN 0.725 nan 8.190 nan 0.000 0.468 53 T N 6.742 121.433 114.554 0.227 0.000 2.799 53 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 53 T C -0.062 174.748 174.700 0.184 0.000 0.973 53 T CA -0.559 61.656 62.100 0.191 0.000 1.035 53 T CB 0.716 69.672 68.868 0.147 0.000 0.932 53 T HN 0.586 nan 8.240 nan 0.000 0.469 54 R N 2.002 122.606 120.500 0.173 0.000 2.476 54 R HA 0.574 4.914 4.340 -0.000 0.000 0.305 54 R C -1.366 174.950 176.300 0.026 0.000 0.965 54 R CA -0.812 55.338 56.100 0.083 0.000 0.867 54 R CB 1.819 32.167 30.300 0.080 0.000 1.176 54 R HN 0.346 nan 8.270 nan 0.000 0.447 55 V N 4.426 124.323 119.914 -0.028 0.000 2.347 55 V HA 0.220 4.340 4.120 -0.000 0.000 0.280 55 V C 0.205 176.255 176.094 -0.074 0.000 1.021 55 V CA -0.668 61.642 62.300 0.017 0.000 0.847 55 V CB 0.903 32.751 31.823 0.041 0.000 0.990 55 V HN 0.676 nan 8.190 nan 0.000 0.444 56 H N 3.002 122.108 119.070 0.061 0.000 2.487 56 H HA 0.560 5.116 4.556 -0.000 0.000 0.333 56 H C 0.290 175.637 175.328 0.032 0.000 1.114 56 H CA -0.155 55.920 56.048 0.045 0.000 1.310 56 H CB 2.145 31.932 29.762 0.043 0.000 1.462 56 H HN 0.711 nan 8.280 nan 0.000 0.516 57 T N -1.773 112.855 114.554 0.123 0.000 2.916 57 T HA 0.057 4.407 4.350 -0.000 0.000 0.292 57 T C 0.793 175.530 174.700 0.061 0.000 1.064 57 T CA -0.932 61.210 62.100 0.071 0.000 1.011 57 T CB 1.613 70.501 68.868 0.034 0.000 1.152 57 T HN 0.543 nan 8.240 nan 0.000 0.510 58 D N 0.536 120.960 120.400 0.040 0.000 2.350 58 D HA 0.149 4.789 4.640 -0.000 0.000 0.216 58 D C 0.974 177.288 176.300 0.023 0.000 0.968 58 D CA 0.383 54.400 54.000 0.029 0.000 0.894 58 D CB -0.506 40.306 40.800 0.019 0.000 0.909 58 D HN 0.792 nan 8.370 nan 0.000 0.520 59 A N -0.046 122.787 122.820 0.022 0.000 2.336 59 A HA 0.629 4.949 4.320 -0.000 0.000 0.291 59 A C 1.810 179.406 177.584 0.021 0.000 1.266 59 A CA -0.139 51.907 52.037 0.015 0.000 0.891 59 A CB -0.016 18.989 19.000 0.007 0.000 1.366 59 A HN 0.123 nan 8.150 nan 0.000 0.507 60 G N -0.592 108.217 108.800 0.015 0.000 2.433 60 G HA2 0.043 4.003 3.960 -0.000 0.000 0.216 60 G HA3 0.043 4.003 3.960 -0.000 0.000 0.216 60 G C 0.762 175.676 174.900 0.023 0.000 1.186 60 G CA 0.728 45.839 45.100 0.019 0.000 0.779 60 G HN 0.555 nan 8.290 nan 0.000 0.543 61 I N 1.268 121.845 120.570 0.012 0.000 3.281 61 I HA -0.133 4.037 4.170 -0.000 0.000 0.346 61 I C 0.196 176.312 176.117 -0.002 0.000 1.154 61 I CA 0.950 62.253 61.300 0.004 0.000 1.507 61 I CB -0.567 37.431 38.000 -0.003 0.000 1.263 61 I HN 0.089 nan 8.210 nan 0.000 0.515 62 I N 4.257 124.813 120.570 -0.024 0.000 2.534 62 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 62 I C 0.409 176.499 176.117 -0.044 0.000 1.094 62 I CA -0.495 60.751 61.300 -0.089 0.000 1.055 62 I CB 2.019 39.936 38.000 -0.138 0.000 1.225 62 I HN 0.661 nan 8.210 nan 0.000 0.435 63 G N 5.358 114.136 108.800 -0.037 0.000 2.339 63 G HA2 0.573 4.533 3.960 -0.000 0.000 0.287 63 G HA3 0.573 4.533 3.960 -0.000 0.000 0.287 63 G C -0.556 174.371 174.900 0.046 0.000 1.163 63 G CA -0.140 44.970 45.100 0.017 0.000 0.872 63 G HN 0.740 nan 8.290 nan 0.000 0.464 64 E N 0.835 121.093 120.200 0.097 0.000 2.367 64 E HA 0.801 5.151 4.350 -0.000 0.000 0.273 64 E C -0.765 175.946 176.600 0.185 0.000 0.903 64 E CA -1.260 55.234 56.400 0.157 0.000 0.764 64 E CB 2.425 32.259 29.700 0.223 0.000 1.252 64 E HN 0.903 nan 8.360 nan 0.000 0.446 65 A N 1.060 124.004 122.820 0.206 0.000 2.569 65 A HA 0.483 4.803 4.320 -0.000 0.000 0.292 65 A C -2.148 175.574 177.584 0.231 0.000 1.032 65 A CA -0.965 51.192 52.037 0.199 0.000 0.669 65 A CB 0.714 19.800 19.000 0.142 0.000 1.290 65 A HN 0.809 nan 8.150 nan 0.000 0.422 66 Y N -0.458 119.903 120.300 0.101 0.000 2.341 66 Y HA 0.842 5.392 4.550 -0.000 0.000 0.338 66 Y C -0.190 175.756 175.900 0.076 0.000 0.965 66 Y CA -0.643 57.499 58.100 0.070 0.000 1.108 66 Y CB 1.768 40.222 38.460 -0.009 0.000 1.180 66 Y HN 0.515 nan 8.280 nan 0.000 0.458 67 T N 3.797 118.432 114.554 0.135 0.000 2.885 67 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 67 T C 0.365 175.119 174.700 0.090 0.000 1.019 67 T CA 0.268 62.406 62.100 0.063 0.000 1.010 67 T CB 1.196 70.118 68.868 0.090 0.000 1.022 67 T HN 1.383 nan 8.240 nan 0.000 0.466 68 G N 2.179 111.008 108.800 0.048 0.000 2.750 68 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.333 68 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.333 68 G C -0.669 174.221 174.900 -0.018 0.000 1.363 68 G CA -0.063 45.043 45.100 0.010 0.000 0.919 68 G HN 0.762 nan 8.290 nan 0.000 0.559 69 D N 0.609 120.952 120.400 -0.095 0.000 2.346 69 D HA 0.415 5.055 4.640 -0.000 0.000 0.255 69 D C -0.555 175.677 176.300 -0.114 0.000 1.276 69 D CA -0.330 53.594 54.000 -0.126 0.000 0.941 69 D CB 0.449 41.151 40.800 -0.164 0.000 1.199 69 D HN 0.310 nan 8.370 nan 0.000 0.537 70 E N 1.626 121.789 120.200 -0.061 0.000 2.210 70 E HA 0.187 4.537 4.350 -0.000 0.000 0.266 70 E C 0.032 176.638 176.600 0.010 0.000 0.883 70 E CA -0.508 55.884 56.400 -0.013 0.000 0.761 70 E CB 2.505 32.216 29.700 0.019 0.000 1.156 70 E HN 0.602 nan 8.360 nan 0.000 0.412 71 H N 1.774 120.792 119.070 -0.087 0.000 2.348 71 H HA 0.072 4.628 4.556 -0.000 0.000 0.306 71 H C 0.793 176.062 175.328 -0.099 0.000 1.034 71 H CA 0.245 56.229 56.048 -0.106 0.000 1.395 71 H CB 0.791 30.505 29.762 -0.080 0.000 1.495 71 H HN 0.255 nan 8.280 nan 0.000 0.616 72 E N 0.706 120.901 120.200 -0.008 0.000 2.152 72 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 72 E C 0.793 177.403 176.600 0.017 0.000 0.983 72 E CA 1.017 57.383 56.400 -0.056 0.000 0.818 72 E CB -0.004 29.646 29.700 -0.084 0.000 0.758 72 E HN 0.509 nan 8.360 nan 0.000 0.467 76 D N 1.266 121.778 120.400 0.187 0.000 2.103 76 D HA 0.027 4.667 4.640 -0.000 0.000 0.199 76 D C 2.410 178.773 176.300 0.104 0.000 0.978 76 D CA 1.511 55.589 54.000 0.130 0.000 0.829 76 D CB -0.074 40.781 40.800 0.092 0.000 0.981 76 D HN 0.212 nan 8.370 nan 0.000 0.464 77 I N 0.862 121.482 120.570 0.083 0.000 2.179 77 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 77 I C 2.120 178.285 176.117 0.080 0.000 1.088 77 I CA 1.286 62.626 61.300 0.067 0.000 1.357 77 I CB -0.200 37.835 38.000 0.059 0.000 1.051 77 I HN -0.065 nan 8.210 nan 0.000 0.409 78 D N 0.791 121.260 120.400 0.115 0.000 2.123 78 D HA -0.269 4.371 4.640 -0.000 0.000 0.196 78 D C 2.273 178.704 176.300 0.218 0.000 0.992 78 D CA 1.450 55.554 54.000 0.174 0.000 0.833 78 D CB -0.038 40.923 40.800 0.268 0.000 0.954 78 D HN 0.103 nan 8.370 nan 0.000 0.455 79 R N -0.045 120.580 120.500 0.208 0.000 2.081 79 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 79 R C 2.332 178.706 176.300 0.123 0.000 1.131 79 R CA 1.304 57.514 56.100 0.184 0.000 0.960 79 R CB -0.343 30.043 30.300 0.144 0.000 0.856 79 R HN 0.286 nan 8.270 nan 0.000 0.436 80 I N 0.463 121.079 120.570 0.077 0.000 2.394 80 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 80 I C 2.068 178.188 176.117 0.006 0.000 1.136 80 I CA 1.038 62.358 61.300 0.033 0.000 1.425 80 I CB -0.149 37.860 38.000 0.015 0.000 1.079 80 I HN 0.239 nan 8.210 nan 0.000 0.425 81 I N 0.051 120.608 120.570 -0.021 0.000 2.142 81 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 81 I C 2.607 178.638 176.117 -0.145 0.000 1.078 81 I CA 1.405 62.635 61.300 -0.117 0.000 1.343 81 I CB -0.694 37.171 38.000 -0.225 0.000 1.046 81 I HN 0.309 nan 8.210 nan 0.000 0.405 82 H N 0.603 119.708 119.070 0.058 0.000 2.395 82 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 82 H C 1.855 177.204 175.328 0.035 0.000 1.070 82 H CA 1.236 57.315 56.048 0.052 0.000 1.356 82 H CB 0.035 29.834 29.762 0.061 0.000 1.401 82 H HN 0.467 nan 8.280 nan 0.000 0.524 83 E N 0.046 120.328 120.200 0.138 0.000 2.340 83 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 83 E C 1.452 178.074 176.600 0.037 0.000 0.996 83 E CA 0.279 56.727 56.400 0.079 0.000 0.869 83 E CB 0.459 30.200 29.700 0.068 0.000 0.835 83 E HN 0.567 nan 8.360 nan 0.000 0.493 84 E N -0.155 120.056 120.200 0.018 0.000 2.332 84 E HA 0.102 4.451 4.350 -0.000 0.000 0.202 84 E C 1.867 178.450 176.600 -0.029 0.000 0.877 84 E CA 0.097 56.490 56.400 -0.013 0.000 0.979 84 E CB 0.483 30.166 29.700 -0.028 0.000 0.969 84 E HN 0.091 nan 8.360 nan 0.000 0.495 85 L N 0.651 121.856 121.223 -0.030 0.000 2.221 85 L HA 0.202 4.542 4.340 -0.000 0.000 0.202 85 L C 2.543 179.403 176.870 -0.017 0.000 1.074 85 L CA 0.616 55.433 54.840 -0.038 0.000 0.795 85 L CB -0.217 41.813 42.059 -0.048 0.000 0.960 85 L HN 0.074 nan 8.230 nan 0.000 0.458 86 A N 0.969 123.788 122.820 -0.002 0.000 1.940 86 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 86 A C -0.178 177.423 177.584 0.028 0.000 1.176 86 A CA 1.702 53.755 52.037 0.026 0.000 0.631 86 A CB -1.716 17.326 19.000 0.070 0.000 0.814 86 A HN 0.253 nan 8.150 nan 0.000 0.446 87 P HA -0.099 nan 4.420 nan 0.000 0.219 87 P C 1.186 178.489 177.300 0.005 0.000 1.146 87 P CA 1.815 64.924 63.100 0.015 0.000 0.808 87 P CB -0.179 31.527 31.700 0.009 0.000 0.779 88 T N -4.273 110.278 114.554 -0.005 0.000 3.287 88 T HA 0.302 4.652 4.350 -0.000 0.000 0.253 88 T C 0.811 175.509 174.700 -0.003 0.000 0.975 88 T CA 0.019 62.113 62.100 -0.011 0.000 0.912 88 T CB -0.931 67.919 68.868 -0.031 0.000 1.071 88 T HN -0.017 nan 8.240 nan 0.000 0.578 89 L N -0.833 120.395 121.223 0.008 0.000 2.885 89 L HA 0.425 4.765 4.340 -0.000 0.000 0.263 89 L C 0.241 177.124 176.870 0.022 0.000 1.033 89 L CA -0.556 54.292 54.840 0.015 0.000 1.051 89 L CB 0.185 42.257 42.059 0.021 0.000 1.860 89 L HN 0.203 nan 8.230 nan 0.000 0.544 90 I N 2.165 122.751 120.570 0.027 0.000 2.752 90 I HA 0.048 4.217 4.170 -0.000 0.000 0.289 90 I C 1.602 177.732 176.117 0.021 0.000 1.197 90 I CA 1.622 62.940 61.300 0.031 0.000 1.432 90 I CB -0.269 37.750 38.000 0.033 0.000 1.359 90 I HN 0.521 nan 8.210 nan 0.000 0.571 91 G N 4.867 113.680 108.800 0.021 0.000 2.212 91 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.266 91 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.266 91 G C 0.470 175.376 174.900 0.011 0.000 0.978 91 G CA 0.192 45.301 45.100 0.015 0.000 0.632 91 G HN 0.568 nan 8.290 nan 0.000 0.537 92 Q N 0.340 120.147 119.800 0.011 0.000 2.318 92 Q HA 0.550 4.890 4.340 -0.000 0.000 0.222 92 Q C -0.155 175.845 176.000 0.001 0.000 1.003 92 Q CA -0.246 55.560 55.803 0.005 0.000 0.936 92 Q CB 0.760 29.500 28.738 0.004 0.000 1.204 92 Q HN 0.251 nan 8.270 nan 0.000 0.524 93 D N 0.265 120.662 120.400 -0.005 0.000 2.313 93 D HA 0.436 5.076 4.640 -0.000 0.000 0.239 93 D C -0.898 175.387 176.300 -0.026 0.000 1.142 93 D CA -0.168 53.824 54.000 -0.013 0.000 0.847 93 D CB 0.598 41.390 40.800 -0.014 0.000 1.082 93 D HN 0.567 nan 8.370 nan 0.000 0.480 97 I N 0.068 120.563 120.570 -0.126 0.000 2.127 97 I HA -0.218 3.952 4.170 -0.000 0.000 0.241 97 I C 2.476 178.607 176.117 0.023 0.000 1.075 97 I CA 1.411 62.632 61.300 -0.133 0.000 1.334 97 I CB -0.066 37.706 38.000 -0.380 0.000 1.040 97 I HN 0.521 nan 8.210 nan 0.000 0.405 98 E N 0.644 120.861 120.200 0.029 0.000 2.070 98 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 98 E C 2.163 178.840 176.600 0.128 0.000 1.004 98 E CA 1.374 57.829 56.400 0.091 0.000 0.805 98 E CB -0.448 29.284 29.700 0.052 0.000 0.744 98 E HN 0.431 nan 8.360 nan 0.000 0.451 99 R N 0.429 120.972 120.500 0.072 0.000 2.073 99 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 99 R C 2.650 178.993 176.300 0.071 0.000 1.134 99 R CA 1.069 57.205 56.100 0.061 0.000 0.952 99 R CB -0.255 30.062 30.300 0.029 0.000 0.850 99 R HN 0.130 nan 8.270 nan 0.000 0.433 100 L N -1.110 120.153 121.223 0.067 0.000 2.046 100 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 100 L C 2.311 179.243 176.870 0.104 0.000 1.077 100 L CA 1.396 56.273 54.840 0.061 0.000 0.747 100 L CB -0.588 41.494 42.059 0.039 0.000 0.896 100 L HN 0.392 nan 8.230 nan 0.000 0.432 101 W N 1.527 122.826 121.300 -0.001 0.000 2.381 101 W HA -0.243 4.417 4.660 -0.000 0.000 0.301 101 W C 2.302 178.842 176.519 0.035 0.000 1.205 101 W CA 1.923 59.289 57.345 0.035 0.000 1.285 101 W CB -0.104 29.387 29.460 0.051 0.000 1.133 101 W HN 0.233 nan 8.180 nan 0.000 0.521 102 D N -1.093 119.466 120.400 0.264 0.000 2.182 102 D HA -0.235 4.405 4.640 -0.000 0.000 0.201 102 D C 2.209 178.495 176.300 -0.023 0.000 0.986 102 D CA 1.961 56.036 54.000 0.124 0.000 0.847 102 D CB -0.329 40.547 40.800 0.128 0.000 0.942 102 D HN 0.077 nan 8.370 nan 0.000 0.467 103 S N -1.589 114.093 115.700 -0.031 0.000 2.436 103 S HA 0.055 4.525 4.470 -0.000 0.000 0.228 103 S C 1.996 176.510 174.600 -0.143 0.000 1.014 103 S CA 1.112 59.267 58.200 -0.075 0.000 0.950 103 S CB -0.330 62.846 63.200 -0.039 0.000 0.784 103 S HN 0.386 nan 8.310 nan 0.000 0.504 104 G N -0.760 107.931 108.800 -0.182 0.000 2.511 104 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 104 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 104 G C 1.159 175.858 174.900 -0.335 0.000 1.133 104 G CA 0.410 45.367 45.100 -0.238 0.000 0.792 104 G HN 0.558 nan 8.290 nan 0.000 0.539 105 Y N 2.705 122.632 120.300 -0.621 0.000 2.241 105 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 105 Y C 2.750 178.296 175.900 -0.591 0.000 1.166 105 Y CA 1.973 59.675 58.100 -0.663 0.000 1.203 105 Y CB -0.073 37.998 38.460 -0.647 0.000 0.977 105 Y HN 0.360 nan 8.280 nan 0.000 0.529 106 K N -0.406 119.602 120.400 -0.653 0.000 2.173 106 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 106 K C 1.839 178.100 176.600 -0.566 0.000 1.046 106 K CA 1.972 57.671 56.287 -0.979 0.000 0.929 106 K CB -1.273 30.869 32.500 -0.596 0.000 0.720 106 K HN 0.381 nan 8.250 nan 0.000 0.453 107 V N 0.500 120.195 119.914 -0.365 0.000 2.867 107 V HA -0.185 3.934 4.120 -0.000 0.000 0.260 107 V C 2.119 178.103 176.094 -0.184 0.000 1.099 107 V CA 1.968 64.140 62.300 -0.214 0.000 1.122 107 V CB -1.294 30.430 31.823 -0.165 0.000 0.708 107 V HN 0.543 nan 8.190 nan 0.000 0.490 108 T N -4.471 109.920 114.554 -0.272 0.000 3.129 108 T HA 0.161 4.511 4.350 -0.000 0.000 0.251 108 T C 1.214 175.915 174.700 0.003 0.000 1.117 108 T CA 0.308 62.277 62.100 -0.220 0.000 1.034 108 T CB -0.468 68.147 68.868 -0.421 0.000 0.968 108 T HN 0.391 nan 8.240 nan 0.000 0.526 109 F N 1.760 121.541 119.950 -0.283 0.000 2.569 109 F HA 0.302 4.829 4.527 -0.000 0.000 0.295 109 F C 1.232 176.953 175.800 -0.133 0.000 1.115 109 F CA -1.298 56.587 58.000 -0.192 0.000 1.450 109 F CB -0.590 38.323 39.000 -0.146 0.000 1.107 109 F HN 0.207 nan 8.300 nan 0.000 0.563 110 D N 1.342 121.777 120.400 0.058 0.000 2.479 110 D HA -0.124 4.516 4.640 -0.000 0.000 0.257 110 D C 1.160 177.445 176.300 -0.026 0.000 1.230 110 D CA 0.292 54.297 54.000 0.007 0.000 0.912 110 D CB 0.419 41.209 40.800 -0.016 0.000 1.130 110 D HN 0.098 nan 8.370 nan 0.000 0.515 111 I N 4.444 124.999 120.570 -0.025 0.000 3.428 111 I HA -0.037 4.133 4.170 -0.000 0.000 0.286 111 I C 1.570 177.669 176.117 -0.029 0.000 1.287 111 I CA 0.475 61.751 61.300 -0.040 0.000 1.396 111 I CB 0.173 38.148 38.000 -0.041 0.000 1.062 111 I HN 0.506 nan 8.210 nan 0.000 0.471 112 L N 1.027 122.238 121.223 -0.021 0.000 2.607 112 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 112 L C 0.680 177.542 176.870 -0.014 0.000 1.123 112 L CA -0.119 54.713 54.840 -0.014 0.000 0.890 112 L CB -0.354 41.702 42.059 -0.006 0.000 1.103 112 L HN 0.218 nan 8.230 nan 0.000 0.468 113 R N -1.908 118.576 120.500 -0.026 0.000 2.799 113 R HA 0.310 4.649 4.340 -0.000 0.000 0.270 113 R C -1.007 175.266 176.300 -0.046 0.000 1.010 113 R CA -0.962 55.124 56.100 -0.024 0.000 0.916 113 R CB 1.013 31.303 30.300 -0.017 0.000 1.228 113 R HN -0.252 nan 8.270 nan 0.000 0.469 114 D N 1.211 121.591 120.400 -0.033 0.000 2.520 114 D HA -0.041 4.599 4.640 -0.000 0.000 0.243 114 D C 0.717 176.938 176.300 -0.132 0.000 1.160 114 D CA 0.400 54.370 54.000 -0.051 0.000 0.877 114 D CB 0.865 41.666 40.800 0.003 0.000 1.150 114 D HN 0.593 nan 8.370 nan 0.000 0.494 115 R N 3.139 123.477 120.500 -0.270 0.000 2.211 115 R HA -0.151 4.189 4.340 -0.000 0.000 0.240 115 R C 1.763 177.821 176.300 -0.404 0.000 1.144 115 R CA 0.807 56.651 56.100 -0.426 0.000 0.992 115 R CB 0.207 30.044 30.300 -0.771 0.000 0.869 115 R HN 0.366 nan 8.270 nan 0.000 0.462 116 R N 0.421 120.730 120.500 -0.318 0.000 2.096 116 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 116 R C 2.185 178.476 176.300 -0.016 0.000 1.127 116 R CA 1.063 57.072 56.100 -0.150 0.000 0.968 116 R CB -0.680 29.655 30.300 0.059 0.000 0.861 116 R HN 0.321 nan 8.270 nan 0.000 0.440 117 L N -0.823 120.393 121.223 -0.013 0.000 2.012 117 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 117 L C 2.499 179.366 176.870 -0.005 0.000 1.073 117 L CA 1.750 56.601 54.840 0.019 0.000 0.748 117 L CB -0.986 41.080 42.059 0.011 0.000 0.891 117 L HN 0.275 nan 8.230 nan 0.000 0.431 118 G N -0.144 108.619 108.800 -0.061 0.000 2.403 118 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 118 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 118 G C 1.660 176.521 174.900 -0.064 0.000 1.154 118 G CA 0.308 45.360 45.100 -0.080 0.000 0.784 118 G HN 0.203 nan 8.290 nan 0.000 0.538 119 L N 0.231 121.414 121.223 -0.066 0.000 2.093 119 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 119 L C 2.899 179.824 176.870 0.091 0.000 1.085 119 L CA 0.372 55.213 54.840 0.002 0.000 0.755 119 L CB -0.275 41.754 42.059 -0.050 0.000 0.904 119 L HN 0.086 nan 8.230 nan 0.000 0.435 120 V N -0.370 119.613 119.914 0.114 0.000 2.488 120 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 120 V C 2.640 178.805 176.094 0.119 0.000 1.046 120 V CA 1.571 63.975 62.300 0.173 0.000 1.053 120 V CB -0.505 31.446 31.823 0.213 0.000 0.679 120 V HN 0.442 nan 8.190 nan 0.000 0.458 121 A N -0.086 122.777 122.820 0.072 0.000 1.898 121 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 121 A C 2.132 179.743 177.584 0.045 0.000 1.181 121 A CA 1.888 53.952 52.037 0.045 0.000 0.620 121 A CB -0.570 18.436 19.000 0.011 0.000 0.819 121 A HN 0.432 nan 8.150 nan 0.000 0.442 122 L N -0.135 121.108 121.223 0.032 0.000 2.046 122 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 122 L C 2.612 179.574 176.870 0.153 0.000 1.077 122 L CA 2.193 57.052 54.840 0.032 0.000 0.747 122 L CB -0.731 41.304 42.059 -0.040 0.000 0.896 122 L HN 0.340 nan 8.230 nan 0.000 0.432 123 A N -0.703 122.228 122.820 0.186 0.000 1.930 123 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 123 A C 2.443 180.145 177.584 0.197 0.000 1.175 123 A CA 1.566 53.742 52.037 0.231 0.000 0.627 123 A CB -1.042 18.084 19.000 0.210 0.000 0.815 123 A HN 0.562 nan 8.150 nan 0.000 0.443 124 A N -0.572 122.339 122.820 0.151 0.000 1.858 124 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 124 A C 2.251 179.920 177.584 0.141 0.000 1.190 124 A CA 1.812 53.930 52.037 0.135 0.000 0.617 124 A CB -1.046 18.018 19.000 0.107 0.000 0.827 124 A HN 0.370 nan 8.150 nan 0.000 0.443 125 V N 0.793 120.779 119.914 0.120 0.000 2.295 125 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 125 V C 2.466 178.659 176.094 0.166 0.000 1.049 125 V CA 2.475 64.843 62.300 0.112 0.000 1.024 125 V CB -1.024 30.839 31.823 0.066 0.000 0.648 125 V HN 0.798 nan 8.190 nan 0.000 0.447 126 N N -0.190 118.653 118.700 0.239 0.000 2.166 126 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 126 N C 1.716 177.483 175.510 0.428 0.000 1.019 126 N CA 2.207 55.466 53.050 0.349 0.000 0.856 126 N CB -0.225 38.568 38.487 0.510 0.000 0.993 126 N HN 0.488 nan 8.380 nan 0.000 0.426 127 T N -0.505 114.266 114.554 0.360 0.000 2.812 127 T HA 0.025 4.375 4.350 -0.000 0.000 0.264 127 T C 1.885 176.765 174.700 0.300 0.000 1.042 127 T CA 1.156 63.474 62.100 0.362 0.000 1.140 127 T CB -0.583 68.422 68.868 0.230 0.000 0.870 127 T HN 0.412 nan 8.240 nan 0.000 0.445 128 A N 1.231 124.179 122.820 0.214 0.000 1.933 128 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 128 A C 2.276 179.942 177.584 0.136 0.000 1.175 128 A CA 1.129 53.261 52.037 0.158 0.000 0.628 128 A CB -0.771 18.306 19.000 0.129 0.000 0.814 128 A HN 0.522 nan 8.150 nan 0.000 0.444 129 I N -2.737 117.911 120.570 0.130 0.000 2.252 129 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 129 I C 2.412 178.555 176.117 0.044 0.000 1.102 129 I CA 1.141 62.467 61.300 0.043 0.000 1.385 129 I CB -0.351 37.632 38.000 -0.028 0.000 1.064 129 I HN 0.525 nan 8.210 nan 0.000 0.414 130 W N 1.441 122.803 121.300 0.104 0.000 2.363 130 W HA -0.258 4.402 4.660 -0.000 0.000 0.296 130 W C 2.282 178.771 176.519 -0.050 0.000 1.212 130 W CA 1.517 58.915 57.345 0.088 0.000 1.260 130 W CB -0.265 29.359 29.460 0.274 0.000 1.131 130 W HN 0.202 nan 8.180 nan 0.000 0.530 131 D N -0.423 120.094 120.400 0.195 0.000 2.178 131 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 131 D C 2.136 178.440 176.300 0.006 0.000 0.974 131 D CA 1.749 55.769 54.000 0.034 0.000 0.841 131 D CB -0.232 40.596 40.800 0.047 0.000 0.953 131 D HN 0.014 nan 8.370 nan 0.000 0.478 132 A N 0.093 122.929 122.820 0.026 0.000 1.873 132 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 132 A C 2.492 180.062 177.584 -0.023 0.000 1.186 132 A CA 1.915 53.950 52.037 -0.004 0.000 0.616 132 A CB -1.054 17.943 19.000 -0.005 0.000 0.823 132 A HN 0.330 nan 8.150 nan 0.000 0.442 133 V N -1.888 118.009 119.914 -0.028 0.000 2.548 133 V HA 0.044 4.163 4.120 -0.000 0.000 0.249 133 V C 2.241 178.313 176.094 -0.037 0.000 1.055 133 V CA 1.953 64.227 62.300 -0.044 0.000 1.065 133 V CB -1.500 30.267 31.823 -0.093 0.000 0.681 133 V HN 0.378 nan 8.190 nan 0.000 0.462 134 G N -0.029 108.746 108.800 -0.041 0.000 2.408 134 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 134 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 134 G C 1.660 176.495 174.900 -0.109 0.000 1.150 134 G CA 0.896 45.925 45.100 -0.118 0.000 0.776 134 G HN 0.537 nan 8.290 nan 0.000 0.542 135 K N 0.314 120.666 120.400 -0.080 0.000 2.103 135 K HA 0.137 4.457 4.320 -0.000 0.000 0.204 135 K C 2.891 179.463 176.600 -0.048 0.000 1.052 135 K CA 0.837 57.086 56.287 -0.062 0.000 0.945 135 K CB -0.121 32.355 32.500 -0.042 0.000 0.722 135 K HN 0.256 nan 8.250 nan 0.000 0.443 136 A N 0.846 123.641 122.820 -0.042 0.000 1.969 136 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 136 A C 1.843 179.404 177.584 -0.039 0.000 1.169 136 A CA 1.123 53.139 52.037 -0.034 0.000 0.635 136 A CB -0.317 18.665 19.000 -0.031 0.000 0.810 136 A HN 0.173 nan 8.150 nan 0.000 0.445 137 L N -1.368 119.826 121.223 -0.050 0.000 2.567 137 L HA 0.116 4.456 4.340 -0.000 0.000 0.225 137 L C 0.251 177.081 176.870 -0.067 0.000 1.119 137 L CA -0.083 54.725 54.840 -0.053 0.000 0.871 137 L CB -0.316 41.710 42.059 -0.055 0.000 1.036 137 L HN 0.295 nan 8.230 nan 0.000 0.459 141 L N 0.961 121.799 121.223 -0.642 0.000 2.012 141 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 141 L C 2.658 179.188 176.870 -0.565 0.000 1.073 141 L CA 2.091 56.325 54.840 -1.011 0.000 0.748 141 L CB -1.345 39.765 42.059 -1.582 0.000 0.891 141 L HN 0.724 nan 8.230 nan 0.000 0.431 142 W N 0.216 121.586 121.300 0.118 0.000 2.308 142 W HA -0.296 4.364 4.660 -0.000 0.000 0.301 142 W C 2.100 178.674 176.519 0.093 0.000 1.220 142 W CA 1.627 59.082 57.345 0.182 0.000 1.240 142 W CB -1.029 28.462 29.460 0.052 0.000 1.142 142 W HN 0.283 nan 8.180 nan 0.000 0.521 143 K N 0.759 120.545 120.400 -1.023 0.000 2.166 143 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 143 K C 2.324 178.663 176.600 -0.435 0.000 1.052 143 K CA 0.822 56.523 56.287 -0.976 0.000 0.969 143 K CB -0.324 31.190 32.500 -1.643 0.000 0.761 143 K HN 0.084 nan 8.250 nan 0.000 0.459 144 L N 0.515 121.458 121.223 -0.466 0.000 2.141 144 L HA -0.089 4.250 4.340 -0.000 0.000 0.209 144 L C 1.476 178.290 176.870 -0.094 0.000 1.094 144 L CA 1.423 56.090 54.840 -0.287 0.000 0.763 144 L CB -0.336 41.507 42.059 -0.360 0.000 0.908 144 L HN 0.331 nan 8.230 nan 0.000 0.437 145 W N -0.784 120.443 121.300 -0.122 0.000 2.905 145 W HA 0.346 5.006 4.660 -0.000 0.000 0.251 145 W C 1.698 178.224 176.519 0.012 0.000 1.305 145 W CA 0.815 58.102 57.345 -0.096 0.000 1.465 145 W CB -0.320 29.054 29.460 -0.143 0.000 1.122 145 W HN 0.421 nan 8.180 nan 0.000 0.659 146 G N -2.251 106.688 108.800 0.231 0.000 3.989 146 G HA2 0.115 4.075 3.960 -0.000 0.000 0.183 146 G HA3 0.115 4.075 3.960 -0.000 0.000 0.183 146 G C 0.986 176.011 174.900 0.208 0.000 0.892 146 G CA 0.048 45.281 45.100 0.223 0.000 0.914 146 G HN 0.321 nan 8.290 nan 0.000 0.347 147 G N -0.074 108.870 108.800 0.239 0.000 2.179 147 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 147 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 147 G C 0.852 175.980 174.900 0.380 0.000 1.010 147 G CA 1.160 46.432 45.100 0.287 0.000 0.736 147 G HN 1.270 nan 8.290 nan 0.000 0.513 148 Y N 1.030 121.494 120.300 0.273 0.000 2.207 148 Y HA 0.014 4.564 4.550 -0.000 0.000 0.287 148 Y C 1.548 177.556 175.900 0.180 0.000 1.156 148 Y CA 2.386 60.605 58.100 0.199 0.000 1.182 148 Y CB 0.182 38.750 38.460 0.180 0.000 0.979 148 Y HN 0.818 nan 8.280 nan 0.000 0.521 149 R N -1.037 119.569 120.500 0.177 0.000 2.728 149 R HA 0.209 4.549 4.340 -0.000 0.000 0.274 149 R C -1.061 175.121 176.300 -0.197 0.000 1.032 149 R CA -0.195 55.882 56.100 -0.038 0.000 0.866 149 R CB -0.081 30.168 30.300 -0.085 0.000 1.263 149 R HN 0.098 nan 8.270 nan 0.000 0.475 150 N N 0.289 118.656 118.700 -0.556 0.000 2.282 150 N HA 0.094 4.834 4.740 -0.000 0.000 0.240 150 N C -0.948 174.214 175.510 -0.579 0.000 1.182 150 N CA -0.351 52.047 53.050 -1.086 0.000 0.874 150 N CB 0.847 38.337 38.487 -1.661 0.000 1.126 150 N HN 0.705 nan 8.380 nan 0.000 0.516 151 E N 1.037 121.047 120.200 -0.317 0.000 2.274 151 E HA 0.500 4.850 4.350 -0.000 0.000 0.269 151 E C -1.630 174.906 176.600 -0.107 0.000 0.891 151 E CA -0.817 55.466 56.400 -0.195 0.000 0.784 151 E CB 0.967 30.573 29.700 -0.155 0.000 1.225 151 E HN 0.164 nan 8.360 nan 0.000 0.412 152 L N 2.035 123.201 121.223 -0.095 0.000 2.465 152 L HA 0.777 5.116 4.340 -0.000 0.000 0.257 152 L C -2.783 174.047 176.870 -0.068 0.000 0.988 152 L CA -2.468 52.338 54.840 -0.056 0.000 0.827 152 L CB 0.426 42.463 42.059 -0.037 0.000 1.397 152 L HN 0.378 nan 8.230 nan 0.000 0.410 156 A N 2.293 124.903 122.820 -0.350 0.000 2.337 156 A HA 0.863 5.183 4.320 -0.000 0.000 0.329 156 A C -0.856 176.513 177.584 -0.359 0.000 1.146 156 A CA -0.556 51.258 52.037 -0.371 0.000 0.800 156 A CB 1.026 19.673 19.000 -0.588 0.000 1.220 156 A HN 0.523 nan 8.150 nan 0.000 0.472 157 I N 2.022 122.446 120.570 -0.244 0.000 2.416 157 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 157 I C 0.994 177.069 176.117 -0.071 0.000 1.051 157 I CA 1.367 62.581 61.300 -0.143 0.000 1.375 157 I CB 1.004 38.966 38.000 -0.063 0.000 1.407 157 I HN 0.833 nan 8.210 nan 0.000 0.516 158 G N 2.758 111.426 108.800 -0.220 0.000 2.664 158 G HA2 0.528 4.488 3.960 -0.000 0.000 0.303 158 G HA3 0.528 4.488 3.960 -0.000 0.000 0.303 158 G C 0.141 174.763 174.900 -0.464 0.000 1.243 158 G CA -0.181 44.797 45.100 -0.203 0.000 0.826 158 G HN 1.004 nan 8.290 nan 0.000 0.498 159 G N -1.284 107.335 108.800 -0.302 0.000 2.246 159 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.273 159 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.273 159 G C 0.020 174.414 174.900 -0.843 0.000 1.055 159 G CA 0.538 45.155 45.100 -0.805 0.000 0.851 159 G HN 0.833 nan 8.290 nan 0.000 0.500 160 Y N -0.766 119.325 120.300 -0.349 0.000 2.511 160 Y HA 0.423 4.973 4.550 -0.000 0.000 0.332 160 Y C 1.355 177.085 175.900 -0.284 0.000 1.177 160 Y CA -0.456 57.476 58.100 -0.279 0.000 1.422 160 Y CB 0.281 38.676 38.460 -0.108 0.000 1.271 160 Y HN 0.293 nan 8.280 nan 0.000 0.550 161 Y N 0.887 121.225 120.300 0.064 0.000 2.683 161 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 161 Y C 1.515 177.434 175.900 0.032 0.000 1.245 161 Y CA 1.184 59.299 58.100 0.025 0.000 1.485 161 Y CB 0.211 38.686 38.460 0.026 0.000 1.328 161 Y HN 0.857 nan 8.280 nan 0.000 0.603 162 G N 0.370 109.283 108.800 0.188 0.000 2.225 162 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.254 162 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.254 162 G C 0.180 175.111 174.900 0.052 0.000 0.988 162 G CA 0.150 45.309 45.100 0.100 0.000 0.625 162 G HN 0.813 nan 8.290 nan 0.000 0.527 163 E N -0.936 119.289 120.200 0.042 0.000 2.228 163 E HA -0.214 4.135 4.350 -0.000 0.000 0.213 163 E C -0.865 175.731 176.600 -0.007 0.000 1.282 163 E CA 0.530 56.938 56.400 0.013 0.000 0.707 163 E CB -0.882 28.826 29.700 0.013 0.000 1.150 163 E HN 0.591 nan 8.360 nan 0.000 0.362 164 P HA -0.129 nan 4.420 nan 0.000 0.226 164 P C 0.719 177.962 177.300 -0.094 0.000 1.153 164 P CA 0.976 64.041 63.100 -0.058 0.000 0.777 164 P CB 0.256 31.904 31.700 -0.087 0.000 0.794 165 L N -0.767 120.402 121.223 -0.089 0.000 2.984 165 L HA 0.430 4.770 4.340 -0.000 0.000 0.246 165 L C 0.982 177.787 176.870 -0.108 0.000 1.268 165 L CA -0.155 54.590 54.840 -0.158 0.000 1.054 165 L CB -0.391 41.545 42.059 -0.205 0.000 1.393 165 L HN 0.082 nan 8.230 nan 0.000 0.532 166 G N 0.564 109.322 108.800 -0.070 0.000 2.728 166 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.294 166 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.294 166 G C -0.123 174.757 174.900 -0.034 0.000 1.342 166 G CA -0.313 44.755 45.100 -0.053 0.000 0.866 166 G HN 0.382 nan 8.290 nan 0.000 0.534 167 S N -0.773 114.908 115.700 -0.032 0.000 2.593 167 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 167 S C 1.888 176.475 174.600 -0.022 0.000 1.334 167 S CA 0.092 58.281 58.200 -0.018 0.000 1.015 167 S CB 0.992 64.178 63.200 -0.023 0.000 0.912 167 S HN 0.957 nan 8.310 nan 0.000 0.541 168 I N 1.589 122.167 120.570 0.015 0.000 2.091 168 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 168 I C 2.949 179.022 176.117 -0.073 0.000 1.046 168 I CA 2.086 63.414 61.300 0.048 0.000 1.306 168 I CB -1.182 36.869 38.000 0.086 0.000 1.018 168 I HN 0.892 nan 8.210 nan 0.000 0.404 169 A N 0.493 123.219 122.820 -0.157 0.000 1.873 169 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 169 A C 1.998 179.303 177.584 -0.465 0.000 1.193 169 A CA 2.386 54.203 52.037 -0.368 0.000 0.629 169 A CB -0.823 17.998 19.000 -0.299 0.000 0.826 169 A HN 0.434 nan 8.150 nan 0.000 0.447 170 D N -0.039 120.221 120.400 -0.232 0.000 2.116 170 D HA -0.116 4.524 4.640 -0.000 0.000 0.193 170 D C 1.221 177.424 176.300 -0.162 0.000 0.998 170 D CA 1.022 54.936 54.000 -0.144 0.000 0.836 170 D CB -0.352 40.401 40.800 -0.078 0.000 0.951 170 D HN 0.718 nan 8.370 nan 0.000 0.449 174 N N 1.051 119.731 118.700 -0.033 0.000 2.080 174 N HA -0.124 4.616 4.740 -0.000 0.000 0.189 174 N C 1.278 176.773 175.510 -0.025 0.000 1.036 174 N CA 1.641 54.629 53.050 -0.104 0.000 0.846 174 N CB -0.074 38.258 38.487 -0.258 0.000 1.015 174 N HN 0.230 nan 8.380 nan 0.000 0.423 175 Y N 1.703 122.082 120.300 0.132 0.000 2.256 175 Y HA -0.064 4.486 4.550 -0.000 0.000 0.288 175 Y C 2.542 178.576 175.900 0.222 0.000 1.155 175 Y CA 0.911 59.133 58.100 0.203 0.000 1.203 175 Y CB -0.503 38.157 38.460 0.333 0.000 0.980 175 Y HN 0.261 nan 8.280 nan 0.000 0.530 176 Q N -0.319 119.652 119.800 0.285 0.000 2.137 176 Q HA -0.128 4.212 4.340 -0.000 0.000 0.198 176 Q C 1.862 177.947 176.000 0.141 0.000 0.960 176 Q CA 1.148 57.079 55.803 0.213 0.000 0.847 176 Q CB -0.107 28.662 28.738 0.052 0.000 0.915 176 Q HN 0.581 nan 8.270 nan 0.000 0.448 177 E N 0.571 120.826 120.200 0.092 0.000 2.274 177 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 177 E C 1.659 178.303 176.600 0.073 0.000 0.996 177 E CA 0.472 56.904 56.400 0.053 0.000 0.840 177 E CB 0.130 29.838 29.700 0.014 0.000 0.772 177 E HN 0.337 nan 8.360 nan 0.000 0.491 178 L N -0.336 120.956 121.223 0.115 0.000 2.552 178 L HA 0.069 4.409 4.340 -0.000 0.000 0.227 178 L C 1.470 178.462 176.870 0.203 0.000 1.146 178 L CA 0.556 55.481 54.840 0.141 0.000 0.858 178 L CB -0.111 42.047 42.059 0.165 0.000 0.969 178 L HN 0.309 nan 8.230 nan 0.000 0.451 179 G N 0.247 109.157 108.800 0.184 0.000 2.176 179 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 179 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 179 G C 0.273 175.280 174.900 0.177 0.000 0.979 179 G CA -0.234 44.965 45.100 0.165 0.000 0.641 179 G HN 0.211 nan 8.290 nan 0.000 0.530 180 L N 0.116 121.480 121.223 0.236 0.000 2.483 180 L HA 0.449 4.788 4.340 -0.000 0.000 0.275 180 L C 1.935 178.870 176.870 0.110 0.000 1.220 180 L CA 0.370 55.311 54.840 0.168 0.000 0.833 180 L CB 0.727 42.911 42.059 0.209 0.000 1.102 180 L HN 0.243 nan 8.230 nan 0.000 0.490 181 A N 1.534 124.307 122.820 -0.078 0.000 2.218 181 A HA 0.496 4.816 4.320 -0.000 0.000 0.209 181 A C 0.820 178.026 177.584 -0.631 0.000 1.168 181 A CA 0.872 52.799 52.037 -0.184 0.000 0.804 181 A CB -0.204 18.698 19.000 -0.163 0.000 0.834 181 A HN 0.907 nan 8.150 nan 0.000 0.482 182 G N -2.293 105.941 108.800 -0.942 0.000 2.335 182 G HA2 0.450 4.410 3.960 -0.000 0.000 0.291 182 G HA3 0.450 4.410 3.960 -0.000 0.000 0.291 182 G C -1.546 172.810 174.900 -0.907 0.000 1.261 182 G CA 0.265 44.272 45.100 -1.822 0.000 0.871 182 G HN 0.993 nan 8.290 nan 0.000 0.491 183 V N -0.438 119.131 119.914 -0.574 0.000 3.049 183 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 183 V C -1.317 174.663 176.094 -0.191 0.000 1.148 183 V CA -0.954 61.201 62.300 -0.240 0.000 0.990 183 V CB 2.146 34.042 31.823 0.122 0.000 1.039 183 V HN 0.763 nan 8.190 nan 0.000 0.430 184 K N 4.643 124.946 120.400 -0.162 0.000 2.404 184 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 184 K C -1.394 175.196 176.600 -0.018 0.000 1.026 184 K CA -0.441 55.786 56.287 -0.100 0.000 0.951 184 K CB 0.811 33.255 32.500 -0.093 0.000 1.203 184 K HN 0.619 nan 8.250 nan 0.000 0.446 185 F N 4.332 124.209 119.950 -0.122 0.000 2.427 185 F HA 0.169 4.696 4.527 -0.000 0.000 0.352 185 F C 0.459 176.186 175.800 -0.122 0.000 1.100 185 F CA -0.147 57.780 58.000 -0.121 0.000 1.191 185 F CB 0.618 39.568 39.000 -0.085 0.000 1.128 185 F HN 0.202 nan 8.300 nan 0.000 0.533 186 K N 5.598 125.645 120.400 -0.589 0.000 2.298 186 K HA 0.474 4.794 4.320 -0.000 0.000 0.280 186 K C -0.152 176.255 176.600 -0.321 0.000 1.032 186 K CA -0.114 55.932 56.287 -0.401 0.000 0.958 186 K CB 1.304 33.512 32.500 -0.487 0.000 0.978 186 K HN 0.553 nan 8.250 nan 0.000 0.472 187 V N -2.661 117.276 119.914 0.037 0.000 3.189 187 V HA 0.779 4.899 4.120 -0.000 0.000 0.312 187 V C 0.771 176.979 176.094 0.189 0.000 1.452 187 V CA -0.187 62.262 62.300 0.248 0.000 1.006 187 V CB 0.860 32.885 31.823 0.336 0.000 1.083 187 V HN 0.777 nan 8.190 nan 0.000 0.481 188 G N -0.994 107.714 108.800 -0.154 0.000 2.176 188 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.253 188 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.253 188 G C 0.970 175.616 174.900 -0.424 0.000 0.979 188 G CA 0.672 45.214 45.100 -0.929 0.000 0.641 188 G HN 1.991 nan 8.290 nan 0.000 0.530 189 G N -0.563 108.151 108.800 -0.144 0.000 2.762 189 G HA2 0.572 4.532 3.960 -0.000 0.000 0.209 189 G HA3 0.572 4.532 3.960 -0.000 0.000 0.209 189 G C 0.891 175.693 174.900 -0.164 0.000 1.134 189 G CA 0.860 45.771 45.100 -0.315 0.000 0.781 189 G HN 0.555 nan 8.290 nan 0.000 0.528 190 L N -0.058 121.195 121.223 0.050 0.000 2.535 190 L HA 0.525 4.865 4.340 -0.000 0.000 0.259 190 L C 0.833 177.846 176.870 0.238 0.000 1.263 190 L CA -0.954 53.956 54.840 0.116 0.000 1.282 190 L CB 0.847 42.987 42.059 0.136 0.000 1.901 190 L HN 0.067 nan 8.230 nan 0.000 0.572 191 S N -0.601 115.199 115.700 0.167 0.000 2.652 191 S HA 0.433 4.902 4.470 -0.000 0.000 0.270 191 S C 0.814 175.478 174.600 0.107 0.000 1.243 191 S CA -0.113 58.163 58.200 0.126 0.000 0.999 191 S CB 1.466 64.711 63.200 0.075 0.000 0.973 191 S HN 0.633 nan 8.310 nan 0.000 0.544 192 A N 1.726 124.551 122.820 0.008 0.000 1.908 192 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 192 A C 2.388 179.978 177.584 0.010 0.000 1.181 192 A CA 2.027 54.033 52.037 -0.051 0.000 0.627 192 A CB -1.747 17.196 19.000 -0.095 0.000 0.818 192 A HN 1.355 nan 8.150 nan 0.000 0.445 193 A N -0.029 122.804 122.820 0.023 0.000 1.858 193 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 193 A C 1.927 179.543 177.584 0.053 0.000 1.190 193 A CA 1.738 53.793 52.037 0.029 0.000 0.617 193 A CB -0.670 18.346 19.000 0.026 0.000 0.827 193 A HN 0.647 nan 8.150 nan 0.000 0.443 194 E N -0.285 119.962 120.200 0.079 0.000 2.110 194 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 194 E C 1.424 178.110 176.600 0.144 0.000 0.988 194 E CA 1.115 57.578 56.400 0.105 0.000 0.804 194 E CB -0.213 29.557 29.700 0.117 0.000 0.745 194 E HN 0.532 nan 8.360 nan 0.000 0.458 195 D N 0.532 121.039 120.400 0.179 0.000 2.183 195 D HA -0.061 4.579 4.640 -0.000 0.000 0.203 195 D C 1.929 178.311 176.300 0.137 0.000 0.969 195 D CA 0.992 55.130 54.000 0.231 0.000 0.842 195 D CB -0.078 40.922 40.800 0.334 0.000 0.957 195 D HN 0.136 nan 8.370 nan 0.000 0.484 196 A N 1.027 123.888 122.820 0.069 0.000 1.972 196 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 196 A C 2.267 179.852 177.584 0.001 0.000 1.169 196 A CA 1.957 54.000 52.037 0.010 0.000 0.635 196 A CB -0.372 18.625 19.000 -0.006 0.000 0.810 196 A HN 0.239 nan 8.150 nan 0.000 0.446 197 A N -0.386 122.452 122.820 0.030 0.000 1.930 197 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 197 A C 2.198 179.790 177.584 0.013 0.000 1.176 197 A CA 1.097 53.144 52.037 0.017 0.000 0.632 197 A CB -0.364 18.657 19.000 0.034 0.000 0.819 197 A HN 0.515 nan 8.150 nan 0.000 0.445 198 R N -0.248 120.297 120.500 0.076 0.000 2.081 198 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 198 R C 1.876 178.100 176.300 -0.128 0.000 1.131 198 R CA 1.685 57.858 56.100 0.123 0.000 0.960 198 R CB -0.497 30.013 30.300 0.349 0.000 0.856 198 R HN 0.576 nan 8.270 nan 0.000 0.436 199 I N 0.067 120.534 120.570 -0.172 0.000 2.315 199 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 199 I C 1.899 177.829 176.117 -0.313 0.000 1.117 199 I CA 1.196 62.245 61.300 -0.417 0.000 1.404 199 I CB -0.458 37.412 38.000 -0.217 0.000 1.071 199 I HN 0.156 nan 8.210 nan 0.000 0.419 200 T N 0.989 115.441 114.554 -0.170 0.000 2.821 200 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 200 T C 2.152 176.772 174.700 -0.132 0.000 1.046 200 T CA 1.323 63.349 62.100 -0.124 0.000 1.139 200 T CB -0.273 68.553 68.868 -0.070 0.000 0.871 200 T HN 0.463 nan 8.240 nan 0.000 0.454 201 A N 1.657 124.398 122.820 -0.131 0.000 1.883 201 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 201 A C 2.656 180.141 177.584 -0.165 0.000 1.186 201 A CA 1.956 53.925 52.037 -0.113 0.000 0.624 201 A CB -1.197 17.763 19.000 -0.066 0.000 0.822 201 A HN 0.513 nan 8.150 nan 0.000 0.444 202 A N -0.801 121.852 122.820 -0.277 0.000 1.858 202 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 202 A C 2.273 179.737 177.584 -0.201 0.000 1.190 202 A CA 1.643 53.503 52.037 -0.295 0.000 0.617 202 A CB -0.558 18.093 19.000 -0.580 0.000 0.827 202 A HN 0.361 nan 8.150 nan 0.000 0.443 203 R N -0.171 120.218 120.500 -0.184 0.000 2.117 203 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 203 R C 1.984 178.233 176.300 -0.084 0.000 1.143 203 R CA 1.921 57.959 56.100 -0.103 0.000 0.968 203 R CB -0.546 29.697 30.300 -0.096 0.000 0.863 203 R HN 0.800 nan 8.270 nan 0.000 0.444 204 E N -0.919 119.225 120.200 -0.093 0.000 2.347 204 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 204 E C 1.313 177.877 176.600 -0.061 0.000 1.008 204 E CA 0.750 57.111 56.400 -0.066 0.000 0.852 204 E CB 0.157 29.821 29.700 -0.060 0.000 0.783 204 E HN 0.357 nan 8.360 nan 0.000 0.505 205 A N 0.034 122.791 122.820 -0.105 0.000 2.063 205 A HA 0.327 4.647 4.320 -0.000 0.000 0.211 205 A C 2.007 179.551 177.584 -0.066 0.000 1.177 205 A CA 0.732 52.699 52.037 -0.116 0.000 0.759 205 A CB 0.190 19.009 19.000 -0.303 0.000 0.857 205 A HN 0.280 nan 8.150 nan 0.000 0.468 206 A N -1.164 121.559 122.820 -0.162 0.000 2.115 206 A HA 0.500 4.820 4.320 -0.000 0.000 0.211 206 A C 1.510 179.017 177.584 -0.129 0.000 1.169 206 A CA 1.258 53.128 52.037 -0.278 0.000 0.787 206 A CB -0.686 17.956 19.000 -0.598 0.000 0.858 206 A HN 2.005 nan 8.150 nan 0.000 0.474 207 G N -0.388 108.379 108.800 -0.055 0.000 2.725 207 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 207 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 207 G C -0.100 174.814 174.900 0.023 0.000 1.357 207 G CA 0.094 45.185 45.100 -0.014 0.000 0.866 207 G HN 0.137 nan 8.290 nan 0.000 0.548 208 D N 0.752 121.170 120.400 0.030 0.000 2.289 208 D HA -0.004 4.636 4.640 -0.000 0.000 0.207 208 D C 1.691 178.037 176.300 0.077 0.000 0.966 208 D CA 1.122 55.149 54.000 0.045 0.000 0.868 208 D CB -0.156 40.658 40.800 0.023 0.000 0.943 208 D HN 0.677 nan 8.370 nan 0.000 0.514 209 D N 0.100 120.555 120.400 0.091 0.000 2.644 209 D HA -0.097 4.543 4.640 -0.000 0.000 0.252 209 D C -0.420 176.025 176.300 0.241 0.000 1.254 209 D CA -0.139 53.931 54.000 0.116 0.000 0.884 209 D CB -0.723 40.135 40.800 0.096 0.000 1.034 209 D HN -0.008 nan 8.370 nan 0.000 0.473 210 F N 0.408 120.344 119.950 -0.024 0.000 2.588 210 F HA 0.387 4.914 4.527 -0.000 0.000 0.314 210 F C -0.733 175.029 175.800 -0.063 0.000 1.134 210 F CA -1.227 56.755 58.000 -0.032 0.000 0.961 210 F CB 1.500 40.490 39.000 -0.016 0.000 1.239 210 F HN -0.194 nan 8.300 nan 0.000 0.448 211 I N 6.267 126.595 120.570 -0.404 0.000 2.496 211 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 211 I C -0.463 175.428 176.117 -0.377 0.000 1.080 211 I CA 0.078 61.165 61.300 -0.356 0.000 1.404 211 I CB 0.649 38.404 38.000 -0.409 0.000 1.403 211 I HN 0.364 nan 8.210 nan 0.000 0.539 212 I N 6.239 126.664 120.570 -0.242 0.000 2.476 212 I HA 0.295 4.465 4.170 -0.000 0.000 0.281 212 I C -0.712 175.254 176.117 -0.252 0.000 1.040 212 I CA -0.289 60.894 61.300 -0.195 0.000 1.094 212 I CB 1.434 39.385 38.000 -0.082 0.000 1.219 212 I HN 0.545 nan 8.210 nan 0.000 0.450 213 C N 6.441 125.542 119.300 -0.330 0.000 2.399 213 C HA 0.743 5.203 4.460 -0.000 0.000 0.348 213 C C 0.158 175.084 174.990 -0.106 0.000 1.183 213 C CA -0.653 58.127 59.018 -0.396 0.000 2.023 213 C CB 1.329 28.546 27.740 -0.873 0.000 2.361 213 C HN 0.691 nan 8.230 nan 0.000 0.521 214 I N -0.336 120.259 120.570 0.041 0.000 2.689 214 I HA 0.781 4.951 4.170 -0.000 0.000 0.299 214 I C -1.432 174.876 176.117 0.318 0.000 1.059 214 I CA -0.260 61.123 61.300 0.137 0.000 1.055 214 I CB 2.090 40.091 38.000 0.003 0.000 1.243 214 I HN 0.492 nan 8.210 nan 0.000 0.425 215 D N 3.688 124.259 120.400 0.285 0.000 2.696 215 D HA 0.634 5.274 4.640 -0.000 0.000 0.251 215 D C 0.040 176.506 176.300 0.277 0.000 1.188 215 D CA -0.484 53.708 54.000 0.320 0.000 0.876 215 D CB 2.410 43.345 40.800 0.225 0.000 1.334 215 D HN 0.739 nan 8.370 nan 0.000 0.540 216 A N 3.713 126.726 122.820 0.322 0.000 2.267 216 A HA 0.157 4.477 4.320 -0.000 0.000 0.213 216 A C 0.723 178.333 177.584 0.043 0.000 1.192 216 A CA -0.097 52.029 52.037 0.147 0.000 0.851 216 A CB -0.335 18.755 19.000 0.150 0.000 0.881 216 A HN 0.699 nan 8.150 nan 0.000 0.494 217 N N 0.583 119.333 118.700 0.083 0.000 2.714 217 N HA -0.208 4.532 4.740 -0.000 0.000 0.253 217 N C -0.579 174.955 175.510 0.040 0.000 1.024 217 N CA 1.215 54.305 53.050 0.066 0.000 0.726 217 N CB -1.471 37.069 38.487 0.088 0.000 0.908 217 N HN 0.769 nan 8.380 nan 0.000 0.542 218 Q N -3.488 116.324 119.800 0.021 0.000 2.461 218 Q HA -0.250 4.090 4.340 -0.000 0.000 0.273 218 Q C 1.203 177.215 176.000 0.020 0.000 1.163 218 Q CA 1.026 56.845 55.803 0.026 0.000 0.929 218 Q CB -1.841 26.951 28.738 0.090 0.000 1.334 218 Q HN 0.692 nan 8.270 nan 0.000 0.499 219 G N -1.378 107.384 108.800 -0.063 0.000 2.744 219 G HA2 0.088 4.048 3.960 -0.000 0.000 0.211 219 G HA3 0.088 4.048 3.960 -0.000 0.000 0.211 219 G C 0.058 174.896 174.900 -0.104 0.000 1.146 219 G CA 0.134 45.160 45.100 -0.123 0.000 0.787 219 G HN 0.216 nan 8.290 nan 0.000 0.534 220 Y N 0.094 120.439 120.300 0.075 0.000 2.519 220 Y HA 0.565 5.115 4.550 -0.000 0.000 0.324 220 Y C 0.617 176.532 175.900 0.024 0.000 1.214 220 Y CA -1.235 56.905 58.100 0.067 0.000 1.260 220 Y CB 1.096 39.618 38.460 0.104 0.000 1.311 220 Y HN -0.244 nan 8.280 nan 0.000 0.505 221 K N 1.676 122.218 120.400 0.237 0.000 2.110 221 K HA 0.252 4.572 4.320 -0.000 0.000 0.263 221 K C -1.930 174.710 176.600 0.067 0.000 0.975 221 K CA -1.662 54.688 56.287 0.106 0.000 0.895 221 K CB 1.119 33.669 32.500 0.082 0.000 1.060 221 K HN 0.271 nan 8.250 nan 0.000 0.448 222 P HA -0.330 nan 4.420 nan 0.000 0.219 222 P C 0.876 178.172 177.300 -0.006 0.000 1.161 222 P CA 1.824 64.916 63.100 -0.013 0.000 0.909 222 P CB 0.161 31.842 31.700 -0.032 0.000 0.793 223 A N -0.941 121.879 122.820 -0.001 0.000 1.883 223 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 223 A C 2.363 179.932 177.584 -0.025 0.000 1.186 223 A CA 2.268 54.301 52.037 -0.006 0.000 0.624 223 A CB -1.749 17.252 19.000 0.001 0.000 0.822 223 A HN 0.072 nan 8.150 nan 0.000 0.444 224 V N -0.278 119.615 119.914 -0.034 0.000 2.407 224 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 224 V C 2.979 178.925 176.094 -0.247 0.000 1.055 224 V CA 1.871 64.102 62.300 -0.115 0.000 1.049 224 V CB -1.175 30.602 31.823 -0.076 0.000 0.662 224 V HN 0.626 nan 8.190 nan 0.000 0.455 225 A N -0.440 122.281 122.820 -0.165 0.000 1.968 225 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 225 A C 2.375 180.006 177.584 0.079 0.000 1.169 225 A CA 1.666 53.673 52.037 -0.049 0.000 0.638 225 A CB -0.472 18.575 19.000 0.078 0.000 0.812 225 A HN 0.326 nan 8.150 nan 0.000 0.446 226 V N 0.538 120.467 119.914 0.025 0.000 2.307 226 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 226 V C 2.439 178.544 176.094 0.019 0.000 1.045 226 V CA 2.307 64.631 62.300 0.040 0.000 1.024 226 V CB -0.653 31.182 31.823 0.020 0.000 0.651 226 V HN 0.649 nan 8.190 nan 0.000 0.449 227 D N 0.161 120.550 120.400 -0.018 0.000 2.116 227 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 227 D C 2.030 178.305 176.300 -0.042 0.000 0.998 227 D CA 1.722 55.704 54.000 -0.030 0.000 0.836 227 D CB -0.207 40.566 40.800 -0.045 0.000 0.951 227 D HN 0.317 nan 8.370 nan 0.000 0.449 228 L N 0.169 121.343 121.223 -0.081 0.000 2.046 228 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 228 L C 2.430 179.259 176.870 -0.068 0.000 1.077 228 L CA 2.002 56.782 54.840 -0.100 0.000 0.747 228 L CB -1.105 40.838 42.059 -0.194 0.000 0.896 228 L HN -0.018 nan 8.230 nan 0.000 0.432 229 S N -0.543 115.160 115.700 0.004 0.000 2.356 229 S HA -0.203 4.266 4.470 -0.000 0.000 0.223 229 S C 2.161 176.769 174.600 0.014 0.000 1.032 229 S CA 1.466 59.688 58.200 0.037 0.000 1.005 229 S CB -0.221 63.074 63.200 0.158 0.000 0.867 229 S HN 0.552 nan 8.310 nan 0.000 0.449 230 R N 0.261 120.771 120.500 0.017 0.000 2.120 230 R HA 0.064 4.404 4.340 -0.000 0.000 0.234 230 R C 2.666 178.963 176.300 -0.005 0.000 1.123 230 R CA 1.169 57.276 56.100 0.011 0.000 0.975 230 R CB -0.234 30.073 30.300 0.012 0.000 0.866 230 R HN 0.364 nan 8.270 nan 0.000 0.446 231 R N 0.893 121.382 120.500 -0.018 0.000 2.115 231 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 231 R C 2.063 178.344 176.300 -0.031 0.000 1.111 231 R CA 1.247 57.333 56.100 -0.023 0.000 0.976 231 R CB -0.141 30.141 30.300 -0.029 0.000 0.870 231 R HN 0.355 nan 8.270 nan 0.000 0.445 232 I N -3.179 117.365 120.570 -0.044 0.000 3.861 232 I HA 0.311 4.481 4.170 -0.000 0.000 0.329 232 I C 1.520 177.615 176.117 -0.037 0.000 1.321 232 I CA 0.034 61.302 61.300 -0.053 0.000 1.126 232 I CB 0.336 38.283 38.000 -0.089 0.000 1.018 232 I HN -0.129 nan 8.210 nan 0.000 0.407 233 A N 1.414 124.223 122.820 -0.018 0.000 2.084 233 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 233 A C 1.534 179.115 177.584 -0.006 0.000 1.161 233 A CA 2.137 54.172 52.037 -0.004 0.000 0.653 233 A CB -0.543 18.460 19.000 0.006 0.000 0.802 233 A HN 0.520 nan 8.150 nan 0.000 0.457 234 D N -1.063 119.329 120.400 -0.014 0.000 2.367 234 D HA 0.084 4.724 4.640 -0.000 0.000 0.207 234 D C 1.151 177.438 176.300 -0.020 0.000 1.034 234 D CA 0.075 54.067 54.000 -0.013 0.000 0.861 234 D CB 0.193 40.985 40.800 -0.013 0.000 0.943 234 D HN 0.241 nan 8.370 nan 0.000 0.515 235 L N 0.523 121.726 121.223 -0.032 0.000 2.650 235 L HA 0.096 4.435 4.340 -0.000 0.000 0.235 235 L C 0.273 177.120 176.870 -0.038 0.000 1.149 235 L CA 0.350 55.164 54.840 -0.043 0.000 0.887 235 L CB -1.912 40.107 42.059 -0.067 0.000 1.021 235 L HN 0.089 nan 8.230 nan 0.000 0.441 236 N N 1.221 119.905 118.700 -0.026 0.000 2.671 236 N HA -0.216 4.524 4.740 -0.000 0.000 0.261 236 N C -0.505 174.983 175.510 -0.036 0.000 1.053 236 N CA 0.158 53.196 53.050 -0.020 0.000 0.732 236 N CB -0.625 37.853 38.487 -0.014 0.000 0.887 236 N HN 0.057 nan 8.380 nan 0.000 0.546 237 I N 1.315 121.863 120.570 -0.037 0.000 2.352 237 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 237 I C 1.829 177.930 176.117 -0.027 0.000 1.036 237 I CA -0.211 61.055 61.300 -0.056 0.000 1.336 237 I CB 1.274 39.237 38.000 -0.062 0.000 1.407 237 I HN 0.362 nan 8.210 nan 0.000 0.497 238 R N 6.762 127.206 120.500 -0.094 0.000 2.083 238 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 238 R C -0.625 175.761 176.300 0.143 0.000 1.137 238 R CA 1.651 57.706 56.100 -0.074 0.000 0.951 238 R CB 0.107 30.218 30.300 -0.315 0.000 0.851 238 R HN 0.752 nan 8.270 nan 0.000 0.434 239 W N -3.193 118.132 121.300 0.042 0.000 3.298 239 W HA 0.299 4.959 4.660 -0.000 0.000 0.302 239 W C -1.981 174.642 176.519 0.174 0.000 1.255 239 W CA -2.099 55.301 57.345 0.092 0.000 1.196 239 W CB -0.113 29.390 29.460 0.072 0.000 1.364 239 W HN -0.134 nan 8.180 nan 0.000 0.566 240 F N 3.419 123.605 119.950 0.394 0.000 2.332 240 F HA 0.383 4.910 4.527 -0.000 0.000 0.368 240 F C 0.307 176.254 175.800 0.244 0.000 1.110 240 F CA -0.831 57.337 58.000 0.281 0.000 1.087 240 F CB 0.808 39.908 39.000 0.167 0.000 1.235 240 F HN 0.600 nan 8.300 nan 0.000 0.470 241 E N 5.707 126.293 120.200 0.645 0.000 2.229 241 E HA 0.061 4.411 4.350 -0.000 0.000 0.283 241 E C -0.299 176.365 176.600 0.108 0.000 1.030 241 E CA -0.228 56.343 56.400 0.286 0.000 0.836 241 E CB 0.616 30.544 29.700 0.380 0.000 1.068 241 E HN 0.653 nan 8.360 nan 0.000 0.401 242 E N 3.554 123.724 120.200 -0.050 0.000 2.160 242 E HA -0.200 4.150 4.350 -0.000 0.000 0.180 242 E C -1.865 174.641 176.600 -0.157 0.000 1.452 242 E CA 0.041 56.383 56.400 -0.095 0.000 0.683 242 E CB -0.496 29.190 29.700 -0.023 0.000 1.072 242 E HN 0.563 nan 8.360 nan 0.000 0.332 243 P HA -0.122 nan 4.420 nan 0.000 0.216 243 P C 0.930 178.151 177.300 -0.133 0.000 1.153 243 P CA 1.409 64.175 63.100 -0.557 0.000 0.844 243 P CB 0.061 30.999 31.700 -1.270 0.000 0.787 244 V N -3.126 116.703 119.914 -0.143 0.000 3.096 244 V HA 0.411 4.531 4.120 -0.000 0.000 0.319 244 V C 0.288 176.348 176.094 -0.058 0.000 1.082 244 V CA -1.385 60.874 62.300 -0.067 0.000 1.022 244 V CB 0.759 32.510 31.823 -0.119 0.000 1.103 244 V HN -0.082 nan 8.190 nan 0.000 0.455 245 E N 2.261 122.427 120.200 -0.055 0.000 2.436 245 E HA -0.054 4.296 4.350 -0.000 0.000 0.262 245 E C 0.953 177.479 176.600 -0.122 0.000 1.063 245 E CA 0.506 56.885 56.400 -0.034 0.000 0.944 245 E CB 0.506 30.201 29.700 -0.009 0.000 0.950 245 E HN 0.940 nan 8.360 nan 0.000 0.444 246 W N 4.067 125.341 121.300 -0.044 0.000 2.333 246 W HA -0.321 4.339 4.660 -0.000 0.000 0.316 246 W C 1.755 178.208 176.519 -0.109 0.000 1.215 246 W CA 1.929 59.234 57.345 -0.066 0.000 1.278 246 W CB -1.294 28.160 29.460 -0.010 0.000 1.154 246 W HN 0.876 nan 8.180 nan 0.000 0.486 247 H N 1.186 119.681 119.070 -0.960 0.000 2.362 247 H HA -0.246 4.310 4.556 -0.000 0.000 0.294 247 H C 1.202 176.335 175.328 -0.324 0.000 1.113 247 H CA 2.175 57.709 56.048 -0.857 0.000 1.253 247 H CB -1.125 27.938 29.762 -1.166 0.000 1.363 247 H HN 0.257 nan 8.280 nan 0.000 0.494 248 N N 0.253 118.507 118.700 -0.743 0.000 2.497 248 N HA 0.007 4.746 4.740 -0.000 0.000 0.284 248 N C 0.434 175.745 175.510 -0.332 0.000 1.459 248 N CA 0.269 53.079 53.050 -0.401 0.000 0.899 248 N CB 0.193 38.475 38.487 -0.340 0.000 1.316 248 N HN 0.491 nan 8.380 nan 0.000 0.500 249 D N 0.300 120.535 120.400 -0.275 0.000 2.123 249 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 249 D C 1.185 177.379 176.300 -0.177 0.000 0.992 249 D CA 1.370 55.247 54.000 -0.205 0.000 0.833 249 D CB 0.072 40.792 40.800 -0.134 0.000 0.954 249 D HN 0.296 nan 8.370 nan 0.000 0.455 250 K N 0.343 120.651 120.400 -0.155 0.000 1.987 250 K HA -0.148 4.172 4.320 -0.000 0.000 0.216 250 K C 2.627 179.136 176.600 -0.153 0.000 1.051 250 K CA 1.676 57.874 56.287 -0.149 0.000 0.942 250 K CB -0.178 32.247 32.500 -0.126 0.000 0.722 250 K HN 0.141 nan 8.250 nan 0.000 0.444 251 R N 0.802 121.221 120.500 -0.136 0.000 2.073 251 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 251 R C 1.493 177.712 176.300 -0.135 0.000 1.120 251 R CA 0.392 56.421 56.100 -0.119 0.000 0.967 251 R CB -0.169 30.077 30.300 -0.090 0.000 0.862 251 R HN 0.054 nan 8.270 nan 0.000 0.436 255 D N 1.202 121.465 120.400 -0.228 0.000 2.123 255 D HA -0.100 4.540 4.640 -0.000 0.000 0.196 255 D C 1.800 178.046 176.300 -0.091 0.000 0.992 255 D CA 1.733 55.671 54.000 -0.104 0.000 0.833 255 D CB -0.009 40.759 40.800 -0.053 0.000 0.954 255 D HN 0.144 nan 8.370 nan 0.000 0.455 256 V N 0.940 120.781 119.914 -0.120 0.000 2.343 256 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 256 V C 2.590 178.654 176.094 -0.051 0.000 1.051 256 V CA 1.560 63.818 62.300 -0.070 0.000 1.036 256 V CB -0.425 31.329 31.823 -0.115 0.000 0.654 256 V HN 0.139 nan 8.190 nan 0.000 0.451 257 R N -0.975 119.431 120.500 -0.158 0.000 2.083 257 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 257 R C 2.330 178.621 176.300 -0.015 0.000 1.137 257 R CA 2.122 58.129 56.100 -0.154 0.000 0.951 257 R CB -0.251 29.826 30.300 -0.372 0.000 0.851 257 R HN 0.540 nan 8.270 nan 0.000 0.434 258 Y N -0.016 120.286 120.300 0.004 0.000 2.420 258 Y HA 0.049 4.598 4.550 -0.000 0.000 0.292 258 Y C 1.946 177.852 175.900 0.010 0.000 1.119 258 Y CA 0.565 58.668 58.100 0.005 0.000 1.229 258 Y CB -0.126 38.331 38.460 -0.004 0.000 1.026 258 Y HN 0.171 nan 8.280 nan 0.000 0.554 259 Q N -0.628 119.258 119.800 0.145 0.000 2.396 259 Q HA 0.188 4.528 4.340 -0.000 0.000 0.209 259 Q C 1.447 177.491 176.000 0.073 0.000 0.906 259 Q CA 0.380 56.237 55.803 0.091 0.000 0.927 259 Q CB 0.352 29.126 28.738 0.060 0.000 1.069 259 Q HN 0.376 nan 8.270 nan 0.000 0.523 260 G N -0.256 108.592 108.800 0.080 0.000 2.574 260 G HA2 0.224 4.184 3.960 -0.000 0.000 0.248 260 G HA3 0.224 4.184 3.960 -0.000 0.000 0.248 260 G C 0.280 175.232 174.900 0.086 0.000 1.422 260 G CA -0.335 44.816 45.100 0.085 0.000 1.051 260 G HN 0.066 nan 8.290 nan 0.000 0.560 261 S N -1.314 114.439 115.700 0.089 0.000 2.733 261 S HA 0.274 4.744 4.470 -0.000 0.000 0.247 261 S C 0.028 174.680 174.600 0.086 0.000 1.043 261 S CA 0.176 58.421 58.200 0.076 0.000 1.066 261 S CB 0.612 63.842 63.200 0.049 0.000 1.045 261 S HN 1.018 nan 8.310 nan 0.000 0.586 262 V N 0.041 120.027 119.914 0.119 0.000 2.823 262 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 262 V C -3.322 172.877 176.094 0.175 0.000 1.072 262 V CA -2.751 59.631 62.300 0.137 0.000 0.937 262 V CB 1.460 33.359 31.823 0.128 0.000 1.013 262 V HN -0.154 nan 8.190 nan 0.000 0.430 263 P HA 0.148 nan 4.420 nan 0.000 0.267 263 P C -0.823 176.588 177.300 0.185 0.000 1.195 263 P CA 0.242 63.440 63.100 0.164 0.000 0.773 263 P CB 0.434 32.254 31.700 0.200 0.000 0.837 264 V N 2.419 122.370 119.914 0.061 0.000 2.495 264 V HA 0.379 4.499 4.120 -0.000 0.000 0.298 264 V C -0.122 175.884 176.094 -0.147 0.000 1.031 264 V CA -0.368 61.928 62.300 -0.006 0.000 0.871 264 V CB 1.875 33.641 31.823 -0.095 0.000 0.988 264 V HN 0.731 nan 8.190 nan 0.000 0.432 265 C N 5.071 124.235 119.300 -0.227 0.000 2.408 265 C HA 0.995 5.455 4.460 -0.000 0.000 0.321 265 C C 0.109 174.932 174.990 -0.278 0.000 1.245 265 C CA 0.341 59.091 59.018 -0.447 0.000 1.523 265 C CB 0.096 27.172 27.740 -1.107 0.000 2.178 265 C HN 1.272 nan 8.230 nan 0.000 0.488 266 A N 3.344 126.014 122.820 -0.250 0.000 2.536 266 A HA 0.905 5.225 4.320 -0.000 0.000 0.293 266 A C 0.283 177.786 177.584 -0.135 0.000 1.119 266 A CA 0.210 52.151 52.037 -0.161 0.000 0.654 266 A CB 0.404 19.312 19.000 -0.153 0.000 1.291 266 A HN 2.403 nan 8.150 nan 0.000 0.439 267 G N -1.127 107.628 108.800 -0.075 0.000 3.006 267 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.195 267 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.195 267 G C 0.998 175.973 174.900 0.125 0.000 1.034 267 G CA 1.028 46.120 45.100 -0.014 0.000 0.807 267 G HN 1.480 nan 8.290 nan 0.000 0.469 268 Q N 0.241 120.096 119.800 0.092 0.000 2.291 268 Q HA 0.009 4.349 4.340 -0.000 0.000 0.206 268 Q C 1.735 177.818 176.000 0.137 0.000 0.976 268 Q CA 1.955 57.844 55.803 0.144 0.000 0.875 268 Q CB -0.507 28.244 28.738 0.022 0.000 0.927 268 Q HN 0.352 nan 8.270 nan 0.000 0.450 269 T N 0.875 115.444 114.554 0.025 0.000 3.129 269 T HA 0.050 4.400 4.350 -0.000 0.000 0.251 269 T C -0.042 174.508 174.700 -0.249 0.000 1.117 269 T CA 0.118 62.161 62.100 -0.095 0.000 1.034 269 T CB 0.135 68.962 68.868 -0.068 0.000 0.968 269 T HN 0.277 nan 8.240 nan 0.000 0.526 270 E N 0.736 120.875 120.200 -0.102 0.000 2.313 270 E HA 0.214 4.564 4.350 -0.000 0.000 0.272 270 E C 0.158 176.807 176.600 0.082 0.000 1.038 270 E CA -0.401 55.940 56.400 -0.097 0.000 0.863 270 E CB 0.710 30.394 29.700 -0.026 0.000 1.060 270 E HN 0.130 nan 8.360 nan 0.000 0.402 271 F N 0.251 120.209 119.950 0.014 0.000 2.335 271 F HA -0.055 4.472 4.527 -0.000 0.000 0.296 271 F C 1.499 177.435 175.800 0.227 0.000 1.091 271 F CA 0.238 58.251 58.000 0.022 0.000 1.399 271 F CB -0.116 38.870 39.000 -0.024 0.000 1.067 271 F HN 0.284 nan 8.300 nan 0.000 0.520 272 S N -1.878 114.064 115.700 0.403 0.000 2.776 272 S HA 0.727 5.197 4.470 -0.000 0.000 0.292 272 S C 0.738 175.267 174.600 -0.118 0.000 1.187 272 S CA -0.314 58.080 58.200 0.323 0.000 0.834 272 S CB 1.223 64.597 63.200 0.290 0.000 1.199 272 S HN -0.009 nan 8.310 nan 0.000 0.514 273 A N 1.033 123.747 122.820 -0.175 0.000 1.968 273 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 273 A C 2.106 179.543 177.584 -0.245 0.000 1.169 273 A CA 1.785 53.585 52.037 -0.396 0.000 0.638 273 A CB -1.444 17.409 19.000 -0.246 0.000 0.812 273 A HN 0.760 nan 8.150 nan 0.000 0.446 274 S N -0.222 115.419 115.700 -0.098 0.000 2.368 274 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 274 S C 2.059 176.601 174.600 -0.096 0.000 1.030 274 S CA 1.199 59.362 58.200 -0.062 0.000 0.999 274 S CB -0.604 62.602 63.200 0.010 0.000 0.844 274 S HN 0.765 nan 8.310 nan 0.000 0.459 275 G N 0.132 108.874 108.800 -0.096 0.000 2.432 275 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 275 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 275 G C 1.480 176.264 174.900 -0.193 0.000 1.135 275 G CA 1.132 46.162 45.100 -0.117 0.000 0.767 275 G HN 0.579 nan 8.290 nan 0.000 0.550 276 C N -0.431 118.691 119.300 -0.296 0.000 2.467 276 C HA 0.187 4.647 4.460 -0.000 0.000 0.279 276 C C 2.727 177.530 174.990 -0.311 0.000 1.347 276 C CA 0.473 59.279 59.018 -0.352 0.000 1.748 276 C CB -0.653 26.755 27.740 -0.554 0.000 1.977 276 C HN 0.559 nan 8.230 nan 0.000 0.501 277 R N 1.284 121.633 120.500 -0.252 0.000 2.092 277 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 277 R C 1.464 177.635 176.300 -0.213 0.000 1.119 277 R CA 1.765 57.747 56.100 -0.196 0.000 0.970 277 R CB -0.321 29.927 30.300 -0.086 0.000 0.864 277 R HN 0.407 nan 8.270 nan 0.000 0.440 278 D N 0.648 120.946 120.400 -0.169 0.000 2.144 278 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 278 D C 0.977 177.164 176.300 -0.187 0.000 0.984 278 D CA 0.575 54.489 54.000 -0.143 0.000 0.834 278 D CB -0.067 40.669 40.800 -0.106 0.000 0.955 278 D HN 0.119 nan 8.370 nan 0.000 0.465 282 T N -0.144 114.340 114.554 -0.116 0.000 3.067 282 T HA 0.287 4.637 4.350 -0.000 0.000 0.261 282 T C 1.333 175.994 174.700 -0.065 0.000 1.110 282 T CA 0.977 63.029 62.100 -0.079 0.000 1.113 282 T CB 0.008 68.811 68.868 -0.107 0.000 0.917 282 T HN 0.569 nan 8.240 nan 0.000 0.499 283 G N 0.932 109.674 108.800 -0.096 0.000 2.182 283 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 283 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 283 G C 0.809 175.601 174.900 -0.180 0.000 1.042 283 G CA 0.293 45.362 45.100 -0.052 0.000 0.775 283 G HN 0.655 nan 8.290 nan 0.000 0.501 284 A N -0.776 121.918 122.820 -0.211 0.000 1.975 284 A HA 0.627 4.947 4.320 -0.000 0.000 0.215 284 A C 1.414 178.855 177.584 -0.237 0.000 1.170 284 A CA 1.489 53.377 52.037 -0.248 0.000 0.656 284 A CB -0.093 18.778 19.000 -0.215 0.000 0.821 284 A HN 1.571 nan 8.150 nan 0.000 0.449 285 I N -5.985 114.457 120.570 -0.212 0.000 3.170 285 I HA 0.556 4.726 4.170 -0.000 0.000 0.312 285 I C -0.547 175.483 176.117 -0.145 0.000 1.085 285 I CA -0.852 60.333 61.300 -0.192 0.000 0.999 285 I CB 1.628 39.496 38.000 -0.220 0.000 1.233 285 I HN -0.140 nan 8.210 nan 0.000 0.467 286 D N 0.937 121.257 120.400 -0.135 0.000 2.461 286 D HA 0.230 4.870 4.640 -0.000 0.000 0.266 286 D C -0.012 176.210 176.300 -0.129 0.000 1.085 286 D CA 0.914 54.867 54.000 -0.079 0.000 0.887 286 D CB 1.835 42.626 40.800 -0.016 0.000 1.309 286 D HN 0.312 nan 8.370 nan 0.000 0.498 287 V N 1.081 120.846 119.914 -0.247 0.000 2.789 287 V HA 0.326 4.446 4.120 -0.000 0.000 0.311 287 V C -0.586 175.290 176.094 -0.363 0.000 1.073 287 V CA -1.036 61.051 62.300 -0.356 0.000 0.921 287 V CB 2.681 34.077 31.823 -0.712 0.000 1.009 287 V HN 0.140 nan 8.190 nan 0.000 0.426 288 C N 5.169 124.295 119.300 -0.291 0.000 2.293 288 C HA 0.519 4.979 4.460 -0.000 0.000 0.323 288 C C 0.802 175.703 174.990 -0.148 0.000 1.240 288 C CA -0.658 58.220 59.018 -0.233 0.000 1.497 288 C CB -0.160 27.433 27.740 -0.246 0.000 2.171 288 C HN 0.978 nan 8.230 nan 0.000 0.465 289 N N 4.288 122.927 118.700 -0.101 0.000 2.455 289 N HA 0.058 4.798 4.740 -0.000 0.000 0.258 289 N C -0.288 175.296 175.510 0.123 0.000 1.158 289 N CA -0.612 52.453 53.050 0.025 0.000 0.893 289 N CB -0.349 38.142 38.487 0.008 0.000 1.173 289 N HN 0.604 nan 8.380 nan 0.000 0.503 290 F N 2.001 121.925 119.950 -0.044 0.000 2.604 290 F HA -0.018 4.509 4.527 -0.000 0.000 0.390 290 F C 0.412 176.219 175.800 0.012 0.000 1.053 290 F CA 0.017 58.015 58.000 -0.004 0.000 1.256 290 F CB 0.402 39.347 39.000 -0.091 0.000 0.996 290 F HN 0.128 nan 8.300 nan 0.000 0.564 291 D N 3.792 123.993 120.400 -0.333 0.000 2.373 291 D HA 0.151 4.791 4.640 -0.000 0.000 0.227 291 D C 0.866 176.976 176.300 -0.317 0.000 1.091 291 D CA 0.186 53.979 54.000 -0.346 0.000 0.840 291 D CB 1.385 42.279 40.800 0.156 0.000 1.060 291 D HN 0.544 nan 8.370 nan 0.000 0.502 292 S N 2.209 117.835 115.700 -0.123 0.000 2.356 292 S HA -0.212 4.258 4.470 -0.000 0.000 0.223 292 S C 1.870 176.529 174.600 0.097 0.000 1.032 292 S CA 1.289 59.498 58.200 0.015 0.000 1.005 292 S CB -0.541 62.692 63.200 0.056 0.000 0.867 292 S HN 0.431 nan 8.310 nan 0.000 0.449 293 S N -1.296 114.494 115.700 0.149 0.000 2.595 293 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 293 S C 1.024 175.776 174.600 0.253 0.000 0.974 293 S CA 0.408 58.703 58.200 0.158 0.000 0.942 293 S CB -0.613 62.647 63.200 0.101 0.000 0.766 293 S HN 0.768 nan 8.310 nan 0.000 0.536 294 W N 1.282 122.583 121.300 0.001 0.000 2.871 294 W HA 0.534 5.194 4.660 -0.000 0.000 0.340 294 W C 0.406 176.930 176.519 0.009 0.000 1.058 294 W CA -0.903 56.451 57.345 0.015 0.000 1.633 294 W CB 0.241 29.717 29.460 0.026 0.000 1.067 294 W HN 0.244 nan 8.180 nan 0.000 0.554 295 S N -0.357 115.381 115.700 0.064 0.000 2.977 295 S HA 0.441 4.911 4.470 -0.000 0.000 0.250 295 S C 0.846 175.591 174.600 0.242 0.000 1.005 295 S CA 0.269 58.490 58.200 0.036 0.000 1.081 295 S CB 0.544 63.611 63.200 -0.221 0.000 1.018 295 S HN 0.284 nan 8.310 nan 0.000 0.539 296 G N 0.995 109.964 108.800 0.282 0.000 2.184 296 G HA2 0.186 4.145 3.960 -0.000 0.000 0.206 296 G HA3 0.186 4.145 3.960 -0.000 0.000 0.206 296 G C 0.616 175.840 174.900 0.541 0.000 0.995 296 G CA -0.095 45.299 45.100 0.489 0.000 0.651 296 G HN 1.499 nan 8.290 nan 0.000 0.511 297 G N -0.531 108.468 108.800 0.331 0.000 2.728 297 G HA2 0.160 4.120 3.960 -0.000 0.000 0.294 297 G HA3 0.160 4.120 3.960 -0.000 0.000 0.294 297 G C -0.884 174.134 174.900 0.196 0.000 1.342 297 G CA 0.209 45.474 45.100 0.275 0.000 0.866 297 G HN 0.596 nan 8.290 nan 0.000 0.534 298 P HA -0.173 nan 4.420 nan 0.000 0.219 298 P C 2.146 179.360 177.300 -0.143 0.000 1.158 298 P CA 2.976 65.918 63.100 -0.263 0.000 0.895 298 P CB -0.165 31.169 31.700 -0.610 0.000 0.792 299 T N -1.064 113.557 114.554 0.112 0.000 2.699 299 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 299 T C 1.817 176.359 174.700 -0.262 0.000 1.036 299 T CA 1.810 63.879 62.100 -0.053 0.000 1.147 299 T CB -0.907 67.770 68.868 -0.319 0.000 0.862 299 T HN 0.116 nan 8.240 nan 0.000 0.446 300 A N 0.065 122.799 122.820 -0.143 0.000 1.872 300 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 300 A C 2.053 179.776 177.584 0.232 0.000 1.187 300 A CA 1.246 53.299 52.037 0.026 0.000 0.614 300 A CB -1.178 18.039 19.000 0.361 0.000 0.826 300 A HN 0.686 nan 8.150 nan 0.000 0.442 301 W N 0.668 122.036 121.300 0.113 0.000 2.342 301 W HA -0.153 4.507 4.660 -0.000 0.000 0.297 301 W C 1.663 178.162 176.519 -0.033 0.000 1.213 301 W CA 1.807 59.247 57.345 0.159 0.000 1.251 301 W CB -0.137 29.333 29.460 0.016 0.000 1.136 301 W HN 0.264 nan 8.180 nan 0.000 0.526 302 L N 0.113 121.415 121.223 0.132 0.000 2.141 302 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 302 L C 2.569 179.361 176.870 -0.130 0.000 1.094 302 L CA 1.261 56.082 54.840 -0.031 0.000 0.763 302 L CB -0.662 41.315 42.059 -0.137 0.000 0.908 302 L HN -0.063 nan 8.230 nan 0.000 0.437 303 R N -0.924 119.496 120.500 -0.135 0.000 2.073 303 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 303 R C 2.257 178.434 176.300 -0.205 0.000 1.120 303 R CA 1.682 57.691 56.100 -0.152 0.000 0.967 303 R CB -0.506 29.700 30.300 -0.156 0.000 0.862 303 R HN 0.240 nan 8.270 nan 0.000 0.436 304 T N 0.846 115.224 114.554 -0.293 0.000 2.833 304 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 304 T C 1.872 176.324 174.700 -0.414 0.000 1.054 304 T CA 1.331 63.175 62.100 -0.426 0.000 1.135 304 T CB -0.141 68.327 68.868 -0.667 0.000 0.869 304 T HN 0.363 nan 8.240 nan 0.000 0.466 305 A N 1.233 123.757 122.820 -0.493 0.000 1.930 305 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 305 A C 2.596 180.158 177.584 -0.037 0.000 1.175 305 A CA 1.638 53.456 52.037 -0.366 0.000 0.627 305 A CB -0.911 17.789 19.000 -0.500 0.000 0.815 305 A HN 0.496 nan 8.150 nan 0.000 0.443 306 A N 0.193 122.948 122.820 -0.107 0.000 1.897 306 A HA -0.000 4.320 4.320 -0.000 0.000 0.215 306 A C 1.984 179.513 177.584 -0.092 0.000 1.181 306 A CA 1.405 53.387 52.037 -0.093 0.000 0.620 306 A CB -0.466 18.484 19.000 -0.083 0.000 0.821 306 A HN 0.423 nan 8.150 nan 0.000 0.443 307 I N 0.241 120.757 120.570 -0.090 0.000 2.208 307 I HA -0.261 3.908 4.170 -0.000 0.000 0.245 307 I C 2.866 179.014 176.117 0.051 0.000 1.097 307 I CA 1.582 62.865 61.300 -0.029 0.000 1.363 307 I CB -1.668 36.305 38.000 -0.044 0.000 1.051 307 I HN 0.350 nan 8.210 nan 0.000 0.413 308 A N 1.315 124.131 122.820 -0.006 0.000 1.972 308 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 308 A C 2.448 180.048 177.584 0.026 0.000 1.169 308 A CA 2.412 54.475 52.037 0.043 0.000 0.635 308 A CB -1.081 17.928 19.000 0.014 0.000 0.810 308 A HN 0.593 nan 8.150 nan 0.000 0.446 309 T N -1.910 112.564 114.554 -0.133 0.000 2.951 309 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 309 T C 1.903 176.517 174.700 -0.144 0.000 1.073 309 T CA 1.770 63.712 62.100 -0.263 0.000 1.134 309 T CB -0.715 67.910 68.868 -0.405 0.000 0.884 309 T HN 0.703 nan 8.240 nan 0.000 0.479 310 S N -0.456 115.168 115.700 -0.125 0.000 2.561 310 S HA 0.065 4.535 4.470 -0.000 0.000 0.225 310 S C 1.127 175.570 174.600 -0.262 0.000 0.977 310 S CA -0.139 57.941 58.200 -0.199 0.000 0.926 310 S CB -0.679 62.368 63.200 -0.256 0.000 0.769 310 S HN 0.611 nan 8.310 nan 0.000 0.533 311 Y N 1.201 121.450 120.300 -0.085 0.000 2.531 311 Y HA 0.293 4.842 4.550 -0.000 0.000 0.249 311 Y C 0.164 176.032 175.900 -0.053 0.000 1.168 311 Y CA -0.783 57.277 58.100 -0.066 0.000 1.226 311 Y CB 0.262 38.678 38.460 -0.073 0.000 1.177 311 Y HN 0.114 nan 8.280 nan 0.000 0.527 312 D N -0.340 120.098 120.400 0.063 0.000 2.911 312 D HA -0.159 4.481 4.640 -0.000 0.000 0.227 312 D C -0.576 175.758 176.300 0.056 0.000 1.164 312 D CA 0.627 54.649 54.000 0.036 0.000 0.782 312 D CB -1.246 39.573 40.800 0.032 0.000 1.094 312 D HN 0.004 nan 8.370 nan 0.000 0.425 313 V N 0.539 120.496 119.914 0.072 0.000 2.481 313 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 313 V C 1.041 177.171 176.094 0.059 0.000 1.042 313 V CA -0.516 61.802 62.300 0.029 0.000 0.928 313 V CB 1.906 33.709 31.823 -0.034 0.000 0.986 313 V HN 0.014 nan 8.190 nan 0.000 0.462 317 H N -0.284 118.900 119.070 0.190 0.000 3.188 317 H HA 0.268 4.824 4.556 -0.000 0.000 0.325 317 H C -1.333 174.057 175.328 0.102 0.000 1.033 317 H CA -0.589 55.562 56.048 0.172 0.000 1.443 317 H CB 1.184 30.934 29.762 -0.019 0.000 1.968 317 H HN 0.712 nan 8.280 nan 0.000 0.449 318 H N 5.770 124.885 119.070 0.074 0.000 3.138 318 H HA 0.101 4.657 4.556 -0.000 0.000 0.275 318 H C 0.719 176.150 175.328 0.172 0.000 0.997 318 H CA 1.320 57.430 56.048 0.104 0.000 1.460 318 H CB 0.213 30.015 29.762 0.065 0.000 1.524 318 H HN 0.883 nan 8.280 nan 0.000 0.532 319 E N 2.619 122.623 120.200 -0.328 0.000 3.500 319 E HA -0.384 3.966 4.350 -0.000 0.000 0.337 319 E C -0.446 175.973 176.600 -0.302 0.000 1.533 319 E CA 0.901 57.029 56.400 -0.454 0.000 1.949 319 E CB -0.769 28.546 29.700 -0.642 0.000 1.853 319 E HN 0.716 nan 8.360 nan 0.000 0.459 320 E N -0.305 119.724 120.200 -0.286 0.000 2.228 320 E HA -0.175 4.174 4.350 -0.000 0.000 0.213 320 E C -1.453 174.876 176.600 -0.451 0.000 1.282 320 E CA 1.148 57.377 56.400 -0.286 0.000 0.707 320 E CB -1.251 28.332 29.700 -0.196 0.000 1.150 320 E HN 0.513 nan 8.360 nan 0.000 0.362 321 P HA -0.249 nan 4.420 nan 0.000 0.218 321 P C 1.607 178.621 177.300 -0.477 0.000 1.148 321 P CA 1.499 64.148 63.100 -0.751 0.000 0.822 321 P CB 0.071 30.901 31.700 -1.451 0.000 0.784 322 Q N 0.212 119.864 119.800 -0.246 0.000 2.297 322 Q HA -0.066 4.274 4.340 -0.000 0.000 0.208 322 Q C 1.586 177.747 176.000 0.269 0.000 0.981 322 Q CA 1.645 57.474 55.803 0.043 0.000 0.876 322 Q CB -1.111 27.480 28.738 -0.245 0.000 0.921 322 Q HN 0.200 nan 8.270 nan 0.000 0.446 323 V N 0.846 120.739 119.914 -0.035 0.000 3.090 323 V HA -0.068 4.052 4.120 -0.000 0.000 0.237 323 V C 2.490 178.469 176.094 -0.191 0.000 1.209 323 V CA 0.983 63.264 62.300 -0.030 0.000 1.209 323 V CB 0.152 31.874 31.823 -0.167 0.000 0.971 323 V HN 0.467 nan 8.190 nan 0.000 0.477 324 S N 1.685 117.073 115.700 -0.520 0.000 2.399 324 S HA -0.227 4.243 4.470 -0.000 0.000 0.231 324 S C 2.099 176.513 174.600 -0.311 0.000 1.022 324 S CA 1.965 59.759 58.200 -0.677 0.000 0.983 324 S CB -0.969 61.703 63.200 -0.881 0.000 0.803 324 S HN 0.728 nan 8.310 nan 0.000 0.480 325 T N -0.024 114.421 114.554 -0.181 0.000 2.699 325 T HA -0.223 4.127 4.350 -0.000 0.000 0.268 325 T C 1.754 176.421 174.700 -0.055 0.000 1.036 325 T CA 1.652 63.682 62.100 -0.117 0.000 1.147 325 T CB -1.008 67.831 68.868 -0.049 0.000 0.862 325 T HN 0.617 nan 8.240 nan 0.000 0.446 326 H N 0.991 120.123 119.070 0.104 0.000 2.372 326 H HA 0.228 4.784 4.556 -0.000 0.000 0.301 326 H C 2.456 177.959 175.328 0.292 0.000 1.065 326 H CA 1.206 57.416 56.048 0.270 0.000 1.364 326 H CB -0.154 29.806 29.762 0.329 0.000 1.406 326 H HN 0.322 nan 8.280 nan 0.000 0.521 327 L N 0.541 121.822 121.223 0.096 0.000 2.017 327 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 327 L C 2.647 179.453 176.870 -0.106 0.000 1.073 327 L CA 1.006 55.634 54.840 -0.353 0.000 0.745 327 L CB -0.479 40.788 42.059 -1.318 0.000 0.894 327 L HN 0.151 nan 8.230 nan 0.000 0.432 328 L N -0.555 120.612 121.223 -0.093 0.000 2.056 328 L HA -0.165 4.174 4.340 -0.000 0.000 0.207 328 L C 2.870 179.833 176.870 0.155 0.000 1.078 328 L CA 1.120 56.021 54.840 0.101 0.000 0.749 328 L CB -0.797 41.290 42.059 0.046 0.000 0.901 328 L HN 0.231 nan 8.230 nan 0.000 0.433 329 A N 0.260 123.167 122.820 0.144 0.000 1.933 329 A HA -0.211 4.108 4.320 -0.000 0.000 0.218 329 A C 2.534 180.329 177.584 0.351 0.000 1.175 329 A CA 1.879 54.031 52.037 0.193 0.000 0.628 329 A CB -0.695 18.349 19.000 0.073 0.000 0.814 329 A HN 0.520 nan 8.150 nan 0.000 0.444 330 S N -0.901 115.035 115.700 0.394 0.000 2.442 330 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 330 S C 0.803 175.630 174.600 0.377 0.000 1.007 330 S CA 0.548 59.009 58.200 0.435 0.000 0.965 330 S CB -0.238 63.236 63.200 0.457 0.000 0.773 330 S HN 0.508 nan 8.310 nan 0.000 0.504 331 Q N 1.774 121.757 119.800 0.304 0.000 2.257 331 Q HA 0.349 4.689 4.340 -0.000 0.000 0.255 331 Q C -1.928 174.050 176.000 -0.037 0.000 0.920 331 Q CA -2.550 53.384 55.803 0.219 0.000 0.927 331 Q CB 1.362 30.211 28.738 0.185 0.000 1.229 331 Q HN 0.221 nan 8.270 nan 0.000 0.433 332 P HA -0.139 nan 4.420 nan 0.000 0.222 332 P C 0.402 177.395 177.300 -0.511 0.000 1.147 332 P CA 1.393 63.685 63.100 -1.346 0.000 0.790 332 P CB 0.280 31.513 31.700 -0.778 0.000 0.780 333 H N -1.522 117.358 119.070 -0.317 0.000 2.487 333 H HA 0.472 5.028 4.556 -0.000 0.000 0.290 333 H C 0.574 175.874 175.328 -0.047 0.000 1.081 333 H CA -0.981 54.976 56.048 -0.151 0.000 1.116 333 H CB -0.931 28.761 29.762 -0.115 0.000 1.560 333 H HN -0.119 nan 8.280 nan 0.000 0.548 334 G N 0.704 109.449 108.800 -0.091 0.000 2.503 334 G HA2 0.341 4.301 3.960 -0.000 0.000 0.257 334 G HA3 0.341 4.301 3.960 -0.000 0.000 0.257 334 G C 0.674 175.607 174.900 0.055 0.000 1.214 334 G CA 0.314 45.404 45.100 -0.017 0.000 0.839 334 G HN 0.466 nan 8.290 nan 0.000 0.559 335 T N -0.779 113.834 114.554 0.098 0.000 3.422 335 T HA 0.429 4.778 4.350 -0.000 0.000 0.192 335 T C 0.646 175.417 174.700 0.120 0.000 0.857 335 T CA -0.083 62.105 62.100 0.148 0.000 1.400 335 T CB -0.034 69.003 68.868 0.282 0.000 1.864 335 T HN 0.337 nan 8.240 nan 0.000 0.415 336 I N 1.676 122.342 120.570 0.159 0.000 2.545 336 I HA 0.680 4.850 4.170 -0.000 0.000 0.292 336 I C -0.188 175.938 176.117 0.015 0.000 1.040 336 I CA -1.621 59.704 61.300 0.043 0.000 1.068 336 I CB 2.031 40.008 38.000 -0.040 0.000 1.251 336 I HN 0.633 nan 8.210 nan 0.000 0.424 337 A N 4.920 127.684 122.820 -0.094 0.000 2.322 337 A HA 0.618 4.938 4.320 -0.000 0.000 0.269 337 A C -0.371 177.065 177.584 -0.248 0.000 1.094 337 A CA -0.290 51.636 52.037 -0.185 0.000 0.807 337 A CB 0.449 19.286 19.000 -0.272 0.000 1.047 337 A HN 0.792 nan 8.150 nan 0.000 0.487 338 E N -0.159 119.853 120.200 -0.314 0.000 2.238 338 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 338 E C -0.647 175.608 176.600 -0.574 0.000 0.887 338 E CA -0.739 55.434 56.400 -0.378 0.000 0.769 338 E CB 1.832 31.360 29.700 -0.285 0.000 1.187 338 E HN 0.909 nan 8.360 nan 0.000 0.416 339 C N 0.230 119.186 119.300 -0.573 0.000 3.259 339 C HA 0.755 5.215 4.460 -0.000 0.000 0.328 339 C C -1.022 173.718 174.990 -0.417 0.000 1.425 339 C CA -0.811 57.850 59.018 -0.594 0.000 1.465 339 C CB 0.285 27.628 27.740 -0.662 0.000 1.890 339 C HN 0.648 nan 8.230 nan 0.000 0.450 340 F N -0.228 119.803 119.950 0.136 0.000 2.594 340 F HA 0.505 5.032 4.527 -0.000 0.000 0.335 340 F C 0.766 176.888 175.800 0.536 0.000 1.058 340 F CA -0.371 57.797 58.000 0.280 0.000 0.981 340 F CB 0.526 39.686 39.000 0.266 0.000 1.289 340 F HN 0.831 nan 8.300 nan 0.000 0.490 341 H N 2.784 122.223 119.070 0.614 0.000 2.732 341 H HA 0.139 4.695 4.556 -0.000 0.000 0.351 341 H C -2.006 173.476 175.328 0.258 0.000 1.090 341 H CA -1.723 54.605 56.048 0.467 0.000 1.431 341 H CB 1.497 31.521 29.762 0.436 0.000 1.447 341 H HN 0.191 nan 8.280 nan 0.000 0.582 342 P HA -0.187 nan 4.420 nan 0.000 0.218 342 P C 0.731 178.117 177.300 0.142 0.000 1.152 342 P CA 1.685 64.595 63.100 -0.316 0.000 0.857 342 P CB 0.362 31.604 31.700 -0.765 0.000 0.787 343 D N -2.060 118.625 120.400 0.475 0.000 2.289 343 D HA -0.062 4.578 4.640 -0.000 0.000 0.207 343 D C 2.029 178.248 176.300 -0.134 0.000 0.966 343 D CA 0.689 54.767 54.000 0.129 0.000 0.868 343 D CB -0.234 40.553 40.800 -0.022 0.000 0.943 343 D HN 0.049 nan 8.370 nan 0.000 0.514 344 R N 1.033 121.522 120.500 -0.018 0.000 2.161 344 R HA 0.003 4.343 4.340 -0.000 0.000 0.213 344 R C -0.670 175.437 176.300 -0.321 0.000 1.055 344 R CA 0.792 56.724 56.100 -0.281 0.000 0.996 344 R CB 0.227 30.528 30.300 0.002 0.000 0.901 344 R HN 0.014 nan 8.270 nan 0.000 0.456 345 D N -1.007 119.441 120.400 0.081 0.000 2.452 345 D HA 0.173 4.813 4.640 -0.000 0.000 0.226 345 D C -2.303 174.286 176.300 0.483 0.000 1.366 345 D CA -1.524 52.636 54.000 0.266 0.000 0.986 345 D CB 1.876 42.871 40.800 0.325 0.000 1.420 345 D HN -0.055 nan 8.370 nan 0.000 0.583 346 P HA 0.048 nan 4.420 nan 0.000 0.245 346 P C 1.025 178.544 177.300 0.365 0.000 1.206 346 P CA -0.021 63.342 63.100 0.439 0.000 0.781 346 P CB 0.078 32.023 31.700 0.408 0.000 0.994 347 F N -0.825 119.204 119.950 0.132 0.000 2.234 347 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 347 F C 2.525 178.312 175.800 -0.021 0.000 1.087 347 F CA 0.573 58.543 58.000 -0.050 0.000 1.340 347 F CB -1.260 37.707 39.000 -0.056 0.000 1.031 347 F HN 0.080 nan 8.300 nan 0.000 0.500 348 W N -0.715 120.651 121.300 0.110 0.000 2.443 348 W HA -0.163 4.497 4.660 -0.000 0.000 0.296 348 W C 1.427 177.758 176.519 -0.314 0.000 1.202 348 W CA 1.024 58.270 57.345 -0.166 0.000 1.312 348 W CB -0.720 28.547 29.460 -0.321 0.000 1.120 348 W HN 0.084 nan 8.180 nan 0.000 0.536 349 W N 1.344 122.475 121.300 -0.281 0.000 2.518 349 W HA 0.013 4.673 4.660 -0.000 0.000 0.273 349 W C 0.943 177.189 176.519 -0.455 0.000 1.247 349 W CA 0.312 57.397 57.345 -0.433 0.000 1.288 349 W CB -0.776 28.581 29.460 -0.171 0.000 1.107 349 W HN -0.303 nan 8.180 nan 0.000 0.586 353 T N 2.438 116.883 114.554 -0.182 0.000 2.897 353 T HA -0.095 4.255 4.350 -0.000 0.000 0.271 353 T C 1.043 175.701 174.700 -0.070 0.000 1.084 353 T CA 1.801 63.838 62.100 -0.104 0.000 1.123 353 T CB -0.272 68.585 68.868 -0.019 0.000 0.865 353 T HN 0.663 nan 8.240 nan 0.000 0.496 354 N N 1.211 119.887 118.700 -0.040 0.000 2.757 354 N HA 0.114 4.854 4.740 -0.000 0.000 0.296 354 N C -0.888 174.641 175.510 0.032 0.000 1.874 354 N CA -0.405 52.665 53.050 0.034 0.000 0.885 354 N CB 0.175 38.746 38.487 0.140 0.000 1.242 354 N HN 0.190 nan 8.380 nan 0.000 0.488 355 R N 1.058 121.447 120.500 -0.184 0.000 2.390 355 R HA 0.366 4.706 4.340 -0.000 0.000 0.291 355 R C -1.928 174.349 176.300 -0.038 0.000 1.070 355 R CA -1.225 54.717 56.100 -0.264 0.000 1.014 355 R CB 0.562 30.474 30.300 -0.646 0.000 1.007 355 R HN 0.336 nan 8.270 nan 0.000 0.466 356 P HA 0.048 nan 4.420 nan 0.000 0.272 356 P C -0.756 176.568 177.300 0.040 0.000 1.223 356 P CA -0.209 62.935 63.100 0.073 0.000 0.784 356 P CB 0.705 32.463 31.700 0.097 0.000 0.923 357 K N 1.520 121.940 120.400 0.034 0.000 2.249 357 K HA 0.256 4.576 4.320 -0.000 0.000 0.280 357 K C -0.068 176.560 176.600 0.048 0.000 1.033 357 K CA -0.836 55.476 56.287 0.042 0.000 0.946 357 K CB 0.232 32.755 32.500 0.038 0.000 1.005 357 K HN 0.349 nan 8.250 nan 0.000 0.469 358 L N 3.060 124.325 121.223 0.070 0.000 2.477 358 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 358 L C 0.705 177.607 176.870 0.054 0.000 1.157 358 L CA 0.681 55.561 54.840 0.067 0.000 0.889 358 L CB -0.497 41.626 42.059 0.106 0.000 1.158 358 L HN 0.523 nan 8.230 nan 0.000 0.473 359 N N 3.395 122.115 118.700 0.033 0.000 2.442 359 N HA 0.186 4.926 4.740 -0.000 0.000 0.274 359 N C -0.001 175.522 175.510 0.022 0.000 1.002 359 N CA -0.347 52.719 53.050 0.026 0.000 0.910 359 N CB 0.433 38.928 38.487 0.013 0.000 1.244 359 N HN 0.693 nan 8.380 nan 0.000 0.492 360 N N 2.994 121.713 118.700 0.031 0.000 2.735 360 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 360 N C 0.669 176.194 175.510 0.025 0.000 1.083 360 N CA 0.662 53.730 53.050 0.030 0.000 0.703 360 N CB -0.827 37.670 38.487 0.016 0.000 1.005 360 N HN 1.026 nan 8.380 nan 0.000 0.550 361 G N -1.279 107.543 108.800 0.037 0.000 2.189 361 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 361 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 361 G C 0.132 175.023 174.900 -0.016 0.000 0.975 361 G CA 1.195 46.306 45.100 0.018 0.000 0.644 361 G HN 1.011 nan 8.290 nan 0.000 0.537 362 T N -1.814 112.732 114.554 -0.013 0.000 2.888 362 T HA 0.746 5.096 4.350 -0.000 0.000 0.284 362 T C -0.337 174.347 174.700 -0.027 0.000 1.017 362 T CA -0.814 61.266 62.100 -0.032 0.000 1.022 362 T CB 2.748 71.594 68.868 -0.037 0.000 1.013 362 T HN 0.838 nan 8.240 nan 0.000 0.465 363 L N 2.035 123.231 121.223 -0.044 0.000 2.317 363 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 363 L C -0.292 176.535 176.870 -0.072 0.000 1.024 363 L CA -0.039 54.783 54.840 -0.030 0.000 0.810 363 L CB 2.013 44.062 42.059 -0.017 0.000 1.240 363 L HN 0.954 nan 8.230 nan 0.000 0.427 364 T N 5.346 119.861 114.554 -0.065 0.000 2.786 364 T HA 0.479 4.829 4.350 -0.000 0.000 0.283 364 T C -0.583 174.028 174.700 -0.148 0.000 0.992 364 T CA -0.463 61.557 62.100 -0.133 0.000 0.954 364 T CB 0.973 69.779 68.868 -0.104 0.000 0.934 364 T HN 0.205 nan 8.240 nan 0.000 0.440 365 L N 3.789 124.825 121.223 -0.311 0.000 2.349 365 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 365 L C 1.130 177.849 176.870 -0.253 0.000 1.115 365 L CA 0.137 54.764 54.840 -0.354 0.000 0.820 365 L CB 0.955 42.574 42.059 -0.734 0.000 1.135 365 L HN 0.857 nan 8.230 nan 0.000 0.445 366 S N 1.216 116.882 115.700 -0.056 0.000 2.652 366 S HA 0.258 4.728 4.470 -0.000 0.000 0.267 366 S C 0.398 175.137 174.600 0.233 0.000 1.201 366 S CA -0.555 57.678 58.200 0.055 0.000 0.996 366 S CB 0.665 63.891 63.200 0.043 0.000 1.054 366 S HN 0.575 nan 8.310 nan 0.000 0.561 367 D N 0.104 120.611 120.400 0.180 0.000 2.328 367 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 367 D C 0.097 176.434 176.300 0.061 0.000 1.072 367 D CA 0.088 54.193 54.000 0.176 0.000 0.850 367 D CB -0.117 40.752 40.800 0.115 0.000 0.922 367 D HN 0.399 nan 8.370 nan 0.000 0.516 368 R N 1.506 122.030 120.500 0.040 0.000 2.489 368 R HA 0.166 4.506 4.340 -0.000 0.000 0.287 368 R C -2.290 173.964 176.300 -0.078 0.000 1.053 368 R CA -1.268 54.819 56.100 -0.022 0.000 1.036 368 R CB 0.004 30.284 30.300 -0.033 0.000 0.966 368 R HN -0.061 nan 8.270 nan 0.000 0.432 369 P HA -0.086 nan 4.420 nan 0.000 0.267 369 P C 0.583 177.763 177.300 -0.199 0.000 1.201 369 P CA 0.872 63.884 63.100 -0.145 0.000 0.775 369 P CB 0.604 32.243 31.700 -0.101 0.000 0.854 370 G N 1.700 110.340 108.800 -0.267 0.000 2.566 370 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.280 370 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.280 370 G C 0.503 175.079 174.900 -0.540 0.000 1.225 370 G CA -0.154 44.744 45.100 -0.335 0.000 0.966 370 G HN 0.440 nan 8.290 nan 0.000 0.560 371 L N 2.362 123.258 121.223 -0.545 0.000 2.376 371 L HA 0.190 4.530 4.340 -0.000 0.000 0.219 371 L C 2.799 179.059 176.870 -1.017 0.000 1.133 371 L CA 2.394 56.706 54.840 -0.881 0.000 0.816 371 L CB -1.919 39.869 42.059 -0.452 0.000 0.933 371 L HN 2.267 nan 8.230 nan 0.000 0.449 372 G N -0.699 107.777 108.800 -0.540 0.000 2.225 372 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 372 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 372 G C -0.051 174.699 174.900 -0.249 0.000 1.024 372 G CA 0.243 45.122 45.100 -0.369 0.000 0.784 372 G HN 0.441 nan 8.290 nan 0.000 0.507 373 W N -0.330 121.022 121.300 0.087 0.000 2.449 373 W HA 0.583 5.243 4.660 -0.000 0.000 0.331 373 W C -0.187 176.378 176.519 0.077 0.000 1.119 373 W CA -1.201 56.190 57.345 0.077 0.000 1.240 373 W CB 1.189 30.702 29.460 0.089 0.000 1.251 373 W HN -0.066 nan 8.180 nan 0.000 0.576 374 D N 3.051 123.659 120.400 0.347 0.000 2.454 374 D HA 0.284 4.924 4.640 -0.000 0.000 0.225 374 D C -0.110 176.273 176.300 0.138 0.000 1.081 374 D CA -0.247 53.892 54.000 0.230 0.000 0.864 374 D CB 0.967 41.872 40.800 0.174 0.000 1.040 374 D HN 0.070 nan 8.370 nan 0.000 0.517 375 L N 1.670 122.957 121.223 0.107 0.000 2.439 375 L HA 0.153 4.493 4.340 -0.000 0.000 0.269 375 L C 1.161 177.862 176.870 -0.283 0.000 1.179 375 L CA -0.172 54.566 54.840 -0.171 0.000 0.828 375 L CB 0.484 42.309 42.059 -0.390 0.000 1.106 375 L HN 0.229 nan 8.230 nan 0.000 0.467 376 N N 1.127 119.640 118.700 -0.312 0.000 2.663 376 N HA 0.046 4.786 4.740 -0.000 0.000 0.250 376 N C 0.305 175.698 175.510 -0.196 0.000 1.129 376 N CA -0.394 52.554 53.050 -0.170 0.000 0.995 376 N CB 0.347 38.743 38.487 -0.151 0.000 1.324 376 N HN 0.475 nan 8.380 nan 0.000 0.512 377 W N 1.441 122.787 121.300 0.077 0.000 2.468 377 W HA -0.114 4.546 4.660 -0.000 0.000 0.262 377 W C 2.116 178.662 176.519 0.046 0.000 1.241 377 W CA -0.049 57.336 57.345 0.067 0.000 1.232 377 W CB 0.031 29.522 29.460 0.052 0.000 1.124 377 W HN 0.561 nan 8.180 nan 0.000 0.597 378 D N -0.492 120.023 120.400 0.192 0.000 2.084 378 D HA -0.276 4.364 4.640 -0.000 0.000 0.196 378 D C 1.796 178.153 176.300 0.095 0.000 0.985 378 D CA 1.297 55.376 54.000 0.131 0.000 0.826 378 D CB -0.575 40.292 40.800 0.112 0.000 0.978 378 D HN 0.239 nan 8.370 nan 0.000 0.456 379 Y N 0.787 121.055 120.300 -0.053 0.000 2.352 379 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 379 Y C 2.267 178.084 175.900 -0.138 0.000 1.136 379 Y CA 1.055 59.105 58.100 -0.084 0.000 1.227 379 Y CB -0.092 38.299 38.460 -0.116 0.000 0.991 379 Y HN 0.009 nan 8.280 nan 0.000 0.545 380 I N -0.720 119.806 120.570 -0.074 0.000 2.333 380 I HA -0.173 3.997 4.170 -0.000 0.000 0.246 380 I C 0.872 176.770 176.117 -0.364 0.000 1.106 380 I CA 0.528 61.613 61.300 -0.359 0.000 1.411 380 I CB -0.381 37.494 38.000 -0.209 0.000 1.082 380 I HN 0.064 nan 8.210 nan 0.000 0.420 381 D N 0.000 120.338 120.400 -0.103 0.000 6.856 381 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 381 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 381 D CB 0.000 40.817 40.800 0.028 0.000 0.688 381 D HN 0.000 nan 8.370 nan 0.000 0.683