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 3d2l_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYEQFAYVYD ELXQDVPYPE WVAWVLEQVE PGKRIADIGC GTGTATLLLA DATA SEQUENCE DHYEVTGVDL SEEXLEIAQE KAXETNRHVD FWVQDXRELE LPEPVDAITI DATA SEQUENCE LCDSLNYLQT EADVKQTFDS AARLLTDGGK LLFDVHSPYK XETLFNGKTY DATA SEQUENCE ATHAEQSSYI WFADPGEEPL SVVHELTFFI EGEDGRYDRV DETHHQRTYP DATA SEQUENCE PEQYITWLRE AGFRVCAVTG DFKSDAPTET AERIFFVAEK I 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.543 177.584 -0.069 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 3 Y N 0.637 120.844 120.300 -0.156 0.000 2.337 3 Y HA 0.540 5.090 4.550 -0.000 0.000 0.293 3 Y C 0.939 176.838 175.900 -0.003 0.000 1.123 3 Y CA 1.298 59.268 58.100 -0.217 0.000 1.201 3 Y CB -0.844 37.493 38.460 -0.205 0.000 1.011 3 Y HN 0.451 nan 8.280 nan 0.000 0.545 4 E N 0.965 120.645 120.200 -0.866 0.000 2.373 4 E HA 0.530 4.880 4.350 -0.000 0.000 0.263 4 E C 1.268 177.757 176.600 -0.184 0.000 1.073 4 E CA 0.895 56.919 56.400 -0.625 0.000 0.894 4 E CB -0.093 29.175 29.700 -0.720 0.000 1.008 4 E HN 0.882 nan 8.360 nan 0.000 0.420 5 Q N -1.014 118.740 119.800 -0.076 0.000 2.223 5 Q HA -0.353 3.987 4.340 -0.000 0.000 0.152 5 Q C 1.869 177.892 176.000 0.038 0.000 1.694 5 Q CA 3.269 59.088 55.803 0.025 0.000 1.200 5 Q CB -2.866 25.864 28.738 -0.014 0.000 1.182 5 Q HN 1.867 nan 8.270 nan 0.000 0.882 6 F N 1.061 120.934 119.950 -0.129 0.000 2.171 6 F HA 0.202 4.729 4.527 -0.000 0.000 0.300 6 F C 2.606 178.296 175.800 -0.184 0.000 1.090 6 F CA 2.527 60.427 58.000 -0.167 0.000 1.293 6 F CB -0.482 38.413 39.000 -0.175 0.000 1.013 6 F HN 0.631 nan 8.300 nan 0.000 0.486 7 A N -0.520 122.373 122.820 0.121 0.000 1.972 7 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 7 A C 1.996 179.509 177.584 -0.118 0.000 1.169 7 A CA 1.574 53.606 52.037 -0.008 0.000 0.635 7 A CB -1.502 17.486 19.000 -0.021 0.000 0.810 7 A HN 0.575 nan 8.150 nan 0.000 0.446 8 Y N 0.461 120.683 120.300 -0.129 0.000 2.242 8 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 8 Y C 2.763 178.569 175.900 -0.157 0.000 1.137 8 Y CA 1.416 59.444 58.100 -0.120 0.000 1.181 8 Y CB -0.441 37.958 38.460 -0.102 0.000 0.989 8 Y HN 0.237 nan 8.280 nan 0.000 0.527 9 V N -1.560 118.316 119.914 -0.063 0.000 2.332 9 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 9 V C 2.073 178.050 176.094 -0.195 0.000 1.055 9 V CA 2.111 64.318 62.300 -0.155 0.000 1.038 9 V CB -1.673 29.982 31.823 -0.280 0.000 0.651 9 V HN 0.427 nan 8.190 nan 0.000 0.450 10 Y N 2.497 122.507 120.300 -0.485 0.000 2.298 10 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 10 Y C 2.082 177.879 175.900 -0.171 0.000 1.164 10 Y CA 2.186 60.053 58.100 -0.388 0.000 1.229 10 Y CB -0.553 37.648 38.460 -0.431 0.000 0.977 10 Y HN 0.368 nan 8.280 nan 0.000 0.538 11 D N -0.022 120.308 120.400 -0.116 0.000 2.218 11 D HA -0.169 4.471 4.640 -0.000 0.000 0.204 11 D C 1.988 178.235 176.300 -0.087 0.000 0.976 11 D CA 1.364 55.310 54.000 -0.090 0.000 0.853 11 D CB -0.204 40.620 40.800 0.039 0.000 0.939 11 D HN 0.566 nan 8.370 nan 0.000 0.481 12 E N -0.049 120.112 120.200 -0.064 0.000 2.051 12 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 12 E C 1.279 177.860 176.600 -0.032 0.000 0.991 12 E CA 0.088 56.486 56.400 -0.004 0.000 0.799 12 E CB 0.106 29.834 29.700 0.048 0.000 0.748 12 E HN 0.195 nan 8.360 nan 0.000 0.449 16 D N 1.771 122.198 120.400 0.045 0.000 2.340 16 D HA 0.190 4.830 4.640 -0.000 0.000 0.217 16 D C -0.030 176.274 176.300 0.007 0.000 1.081 16 D CA 0.177 54.200 54.000 0.040 0.000 0.842 16 D CB 1.173 42.002 40.800 0.048 0.000 0.934 16 D HN 0.085 nan 8.370 nan 0.000 0.511 17 V N 3.710 123.589 119.914 -0.059 0.000 2.479 17 V HA 0.090 4.210 4.120 -0.000 0.000 0.281 17 V C -1.759 174.195 176.094 -0.233 0.000 1.031 17 V CA -0.938 61.233 62.300 -0.215 0.000 1.038 17 V CB 0.895 32.398 31.823 -0.534 0.000 0.981 17 V HN 0.013 nan 8.190 nan 0.000 0.478 18 P HA 0.155 nan 4.420 nan 0.000 0.231 18 P C 0.214 177.697 177.300 0.305 0.000 1.811 18 P CA -0.244 62.912 63.100 0.094 0.000 1.051 18 P CB -0.009 31.703 31.700 0.021 0.000 1.951 19 Y N 1.905 122.415 120.300 0.350 0.000 2.193 19 Y HA -0.158 4.392 4.550 -0.000 0.000 0.285 19 Y C -0.304 175.860 175.900 0.440 0.000 1.166 19 Y CA 1.739 60.068 58.100 0.382 0.000 1.181 19 Y CB -2.516 36.029 38.460 0.141 0.000 0.976 19 Y HN 0.321 nan 8.280 nan 0.000 0.520 20 P HA -0.183 nan 4.420 nan 0.000 0.217 20 P C 0.997 178.462 177.300 0.275 0.000 1.148 20 P CA 1.978 65.260 63.100 0.303 0.000 0.828 20 P CB -0.031 31.783 31.700 0.190 0.000 0.783 21 E N -1.713 118.605 120.200 0.196 0.000 2.110 21 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 21 E C 1.963 178.734 176.600 0.286 0.000 0.988 21 E CA 0.864 57.234 56.400 -0.049 0.000 0.804 21 E CB -0.422 28.837 29.700 -0.734 0.000 0.745 21 E HN 0.433 nan 8.360 nan 0.000 0.458 22 W N 0.364 121.937 121.300 0.455 0.000 2.418 22 W HA -0.076 4.584 4.660 0.000 0.000 0.292 22 W C 2.057 178.886 176.519 0.516 0.000 1.213 22 W CA 0.511 58.251 57.345 0.658 0.000 1.283 22 W CB -0.131 29.698 29.460 0.614 0.000 1.119 22 W HN -0.017 nan 8.180 nan 0.000 0.542 23 V N 0.724 121.002 119.914 0.607 0.000 2.427 23 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 23 V C 2.473 178.732 176.094 0.275 0.000 1.051 23 V CA 1.956 64.495 62.300 0.399 0.000 1.048 23 V CB -1.332 30.694 31.823 0.337 0.000 0.666 23 V HN 0.098 nan 8.190 nan 0.000 0.456 24 A N -0.667 122.306 122.820 0.255 0.000 1.930 24 A HA -0.264 4.055 4.320 -0.000 0.000 0.217 24 A C 1.944 179.653 177.584 0.207 0.000 1.175 24 A CA 1.818 53.950 52.037 0.158 0.000 0.627 24 A CB -0.829 18.236 19.000 0.108 0.000 0.815 24 A HN 0.735 nan 8.150 nan 0.000 0.443 25 W N 0.873 122.227 121.300 0.090 0.000 2.355 25 W HA -0.166 4.493 4.660 -0.000 0.000 0.309 25 W C 1.894 178.461 176.519 0.081 0.000 1.206 25 W CA 2.049 59.422 57.345 0.045 0.000 1.284 25 W CB -0.619 28.846 29.460 0.010 0.000 1.145 25 W HN 0.091 nan 8.180 nan 0.000 0.502 26 V N 1.458 121.354 119.914 -0.031 0.000 2.332 26 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 26 V C 2.467 178.521 176.094 -0.067 0.000 1.055 26 V CA 2.076 64.235 62.300 -0.235 0.000 1.038 26 V CB -1.150 30.627 31.823 -0.076 0.000 0.651 26 V HN 0.237 nan 8.190 nan 0.000 0.450 27 L N -0.241 121.018 121.223 0.060 0.000 2.261 27 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 27 L C 2.439 179.315 176.870 0.010 0.000 1.114 27 L CA 1.505 56.376 54.840 0.053 0.000 0.777 27 L CB -0.500 41.523 42.059 -0.061 0.000 0.910 27 L HN 0.461 nan 8.230 nan 0.000 0.440 28 E N -1.009 119.180 120.200 -0.017 0.000 2.299 28 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 28 E C 1.822 178.392 176.600 -0.051 0.000 0.998 28 E CA 0.391 56.781 56.400 -0.017 0.000 0.851 28 E CB 0.236 29.948 29.700 0.021 0.000 0.795 28 E HN 0.469 nan 8.360 nan 0.000 0.492 29 Q N -0.279 119.447 119.800 -0.123 0.000 2.402 29 Q HA 0.143 4.483 4.340 -0.000 0.000 0.231 29 Q C 0.191 176.140 176.000 -0.085 0.000 0.888 29 Q CA 0.412 56.130 55.803 -0.142 0.000 0.938 29 Q CB 1.507 30.061 28.738 -0.306 0.000 1.086 29 Q HN 0.029 nan 8.270 nan 0.000 0.543 30 V N 2.373 122.264 119.914 -0.038 0.000 2.483 30 V HA 0.238 4.358 4.120 -0.000 0.000 0.297 30 V C -0.550 175.671 176.094 0.213 0.000 1.027 30 V CA -0.946 61.379 62.300 0.041 0.000 0.855 30 V CB 1.936 33.704 31.823 -0.091 0.000 0.995 30 V HN 0.012 nan 8.190 nan 0.000 0.424 31 E N 6.068 126.361 120.200 0.155 0.000 2.480 31 E HA 0.145 4.495 4.350 -0.000 0.000 0.258 31 E C -2.458 174.247 176.600 0.174 0.000 0.984 31 E CA -0.958 55.517 56.400 0.125 0.000 0.930 31 E CB 0.025 29.772 29.700 0.078 0.000 0.936 31 E HN 0.435 nan 8.360 nan 0.000 0.466 32 P HA -0.022 nan 4.420 nan 0.000 0.265 32 P C 0.842 178.076 177.300 -0.110 0.000 1.187 32 P CA 1.139 64.063 63.100 -0.294 0.000 0.766 32 P CB 0.690 32.262 31.700 -0.213 0.000 0.820 33 G N 1.320 110.043 108.800 -0.129 0.000 2.258 33 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.233 33 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.233 33 G C 0.282 175.264 174.900 0.136 0.000 1.006 33 G CA -0.140 44.973 45.100 0.021 0.000 0.620 33 G HN 0.534 nan 8.290 nan 0.000 0.511 34 K N 0.477 121.026 120.400 0.250 0.000 2.156 34 K HA 0.482 4.802 4.320 -0.000 0.000 0.242 34 K C 0.595 177.327 176.600 0.219 0.000 1.033 34 K CA -0.241 56.173 56.287 0.212 0.000 0.878 34 K CB 0.405 33.014 32.500 0.182 0.000 1.057 34 K HN 0.272 nan 8.250 nan 0.000 0.505 35 R N 1.013 121.578 120.500 0.109 0.000 2.297 35 R HA 0.431 4.771 4.340 -0.000 0.000 0.308 35 R C -0.305 176.000 176.300 0.008 0.000 1.029 35 R CA -0.288 55.853 56.100 0.069 0.000 0.929 35 R CB 0.564 30.895 30.300 0.052 0.000 1.046 35 R HN 0.432 nan 8.270 nan 0.000 0.461 36 I N 1.423 121.980 120.570 -0.022 0.000 2.533 36 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 36 I C -0.533 175.563 176.117 -0.034 0.000 1.056 36 I CA -0.966 60.285 61.300 -0.083 0.000 1.057 36 I CB 2.289 40.148 38.000 -0.234 0.000 1.240 36 I HN 0.636 nan 8.210 nan 0.000 0.423 37 A N 3.767 126.582 122.820 -0.009 0.000 2.253 37 A HA 0.443 4.763 4.320 -0.000 0.000 0.316 37 A C -0.780 176.817 177.584 0.022 0.000 1.327 37 A CA -0.348 51.701 52.037 0.020 0.000 0.917 37 A CB 0.383 19.417 19.000 0.056 0.000 1.162 37 A HN 0.668 nan 8.150 nan 0.000 0.535 38 D N 3.340 123.750 120.400 0.017 0.000 2.396 38 D HA 0.431 5.071 4.640 -0.000 0.000 0.225 38 D C -0.014 176.324 176.300 0.065 0.000 1.121 38 D CA -0.143 53.882 54.000 0.042 0.000 0.853 38 D CB 0.373 41.196 40.800 0.038 0.000 1.043 38 D HN 0.546 nan 8.370 nan 0.000 0.500 39 I N -0.175 120.442 120.570 0.078 0.000 2.525 39 I HA 0.741 4.911 4.170 -0.000 0.000 0.301 39 I C 0.920 177.084 176.117 0.078 0.000 0.992 39 I CA -0.862 60.487 61.300 0.081 0.000 1.162 39 I CB 1.929 39.977 38.000 0.080 0.000 1.332 39 I HN 0.502 nan 8.210 nan 0.000 0.458 40 G N 4.034 112.874 108.800 0.066 0.000 2.246 40 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.273 40 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.273 40 G C 0.644 175.571 174.900 0.045 0.000 1.055 40 G CA 0.304 45.434 45.100 0.051 0.000 0.851 40 G HN 1.287 nan 8.290 nan 0.000 0.500 41 C N -1.367 117.963 119.300 0.050 0.000 2.472 41 C HA 0.511 4.971 4.460 -0.000 0.000 0.278 41 C C 2.631 177.616 174.990 -0.008 0.000 1.447 41 C CA 0.491 59.535 59.018 0.045 0.000 1.773 41 C CB -1.264 26.540 27.740 0.106 0.000 1.793 41 C HN 2.387 nan 8.230 nan 0.000 0.544 42 G N 1.792 110.569 108.800 -0.039 0.000 2.622 42 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.307 42 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.307 42 G C 0.857 175.679 174.900 -0.129 0.000 1.226 42 G CA 2.105 47.149 45.100 -0.093 0.000 0.997 42 G HN 1.297 nan 8.290 nan 0.000 0.551 43 T N -0.946 113.522 114.554 -0.144 0.000 3.219 43 T HA 0.448 4.798 4.350 -0.000 0.000 0.249 43 T C 2.239 176.802 174.700 -0.228 0.000 1.099 43 T CA 1.358 63.325 62.100 -0.223 0.000 0.988 43 T CB -0.101 68.633 68.868 -0.223 0.000 0.999 43 T HN 2.705 nan 8.240 nan 0.000 0.550 44 G N 1.050 109.759 108.800 -0.151 0.000 2.168 44 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.257 44 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.257 44 G C 0.843 175.663 174.900 -0.133 0.000 0.997 44 G CA 0.642 45.702 45.100 -0.068 0.000 0.708 44 G HN 0.539 nan 8.290 nan 0.000 0.520 45 T N 0.513 114.892 114.554 -0.291 0.000 2.635 45 T HA -0.003 4.347 4.350 -0.000 0.000 0.267 45 T C 2.792 177.249 174.700 -0.405 0.000 1.040 45 T CA 2.550 64.392 62.100 -0.429 0.000 1.156 45 T CB -0.388 68.022 68.868 -0.763 0.000 0.863 45 T HN 1.229 nan 8.240 nan 0.000 0.430 46 A N 1.291 123.822 122.820 -0.482 0.000 1.930 46 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 46 A C 2.559 180.147 177.584 0.007 0.000 1.175 46 A CA 1.868 53.815 52.037 -0.149 0.000 0.627 46 A CB -1.188 17.793 19.000 -0.033 0.000 0.815 46 A HN 0.500 nan 8.150 nan 0.000 0.443 47 T N 0.750 115.304 114.554 0.000 0.000 2.759 47 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 47 T C 1.735 176.482 174.700 0.078 0.000 1.042 47 T CA 1.555 63.694 62.100 0.066 0.000 1.140 47 T CB -0.376 68.569 68.868 0.129 0.000 0.864 47 T HN 0.387 nan 8.240 nan 0.000 0.455 48 L N 0.083 121.346 121.223 0.066 0.000 2.156 48 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 48 L C 2.415 179.325 176.870 0.068 0.000 1.095 48 L CA 0.754 55.632 54.840 0.064 0.000 0.770 48 L CB -0.528 41.557 42.059 0.044 0.000 0.914 48 L HN 0.249 nan 8.230 nan 0.000 0.439 49 L N -0.508 120.768 121.223 0.088 0.000 2.093 49 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 49 L C 2.477 179.491 176.870 0.239 0.000 1.085 49 L CA 1.051 55.980 54.840 0.149 0.000 0.755 49 L CB -0.393 41.777 42.059 0.185 0.000 0.904 49 L HN 0.259 nan 8.230 nan 0.000 0.435 50 L N -0.213 121.160 121.223 0.249 0.000 2.083 50 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 50 L C 2.840 179.901 176.870 0.319 0.000 1.083 50 L CA 1.042 56.099 54.840 0.362 0.000 0.752 50 L CB -0.712 41.502 42.059 0.259 0.000 0.899 50 L HN 0.243 nan 8.230 nan 0.000 0.433 51 A N -0.367 122.549 122.820 0.159 0.000 2.076 51 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 51 A C 1.694 179.290 177.584 0.021 0.000 1.160 51 A CA 1.801 53.888 52.037 0.084 0.000 0.653 51 A CB -0.445 18.572 19.000 0.029 0.000 0.801 51 A HN 0.372 nan 8.150 nan 0.000 0.455 52 D N -1.364 119.011 120.400 -0.043 0.000 2.363 52 D HA -0.025 4.615 4.640 -0.000 0.000 0.220 52 D C 1.031 177.011 176.300 -0.533 0.000 0.994 52 D CA 0.807 54.646 54.000 -0.269 0.000 0.890 52 D CB -0.089 40.506 40.800 -0.342 0.000 0.906 52 D HN 0.690 nan 8.370 nan 0.000 0.530 53 H N -2.284 116.737 119.070 -0.082 0.000 3.400 53 H HA 0.140 4.696 4.556 -0.000 0.000 0.251 53 H C -0.083 174.943 175.328 -0.503 0.000 1.040 53 H CA 0.121 55.967 56.048 -0.337 0.000 1.175 53 H CB 1.028 30.467 29.762 -0.539 0.000 1.487 53 H HN 0.083 nan 8.280 nan 0.000 0.505 54 Y N 0.785 121.156 120.300 0.117 0.000 2.638 54 Y HA 0.307 4.857 4.550 -0.000 0.000 0.339 54 Y C 0.058 175.976 175.900 0.029 0.000 1.084 54 Y CA -1.242 56.898 58.100 0.067 0.000 1.068 54 Y CB 1.264 39.763 38.460 0.065 0.000 1.294 54 Y HN -0.195 nan 8.280 nan 0.000 0.480 55 E N 1.807 122.129 120.200 0.204 0.000 2.052 55 E HA 0.344 4.694 4.350 -0.000 0.000 0.283 55 E C -1.071 175.575 176.600 0.077 0.000 1.071 55 E CA -0.220 56.240 56.400 0.099 0.000 0.851 55 E CB 1.137 30.881 29.700 0.073 0.000 1.066 55 E HN 0.290 nan 8.360 nan 0.000 0.396 56 V N 2.966 122.896 119.914 0.027 0.000 2.581 56 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 56 V C 0.235 176.245 176.094 -0.139 0.000 1.041 56 V CA -0.603 61.678 62.300 -0.033 0.000 0.907 56 V CB 2.146 33.955 31.823 -0.023 0.000 0.994 56 V HN 0.543 nan 8.190 nan 0.000 0.442 57 T N 3.160 117.636 114.554 -0.130 0.000 2.786 57 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 57 T C 0.236 174.822 174.700 -0.189 0.000 0.992 57 T CA -0.370 61.615 62.100 -0.192 0.000 0.954 57 T CB 1.423 70.286 68.868 -0.008 0.000 0.934 57 T HN 0.957 nan 8.240 nan 0.000 0.440 58 G N 1.669 110.244 108.800 -0.375 0.000 2.332 58 G HA2 0.586 4.546 3.960 -0.000 0.000 0.310 58 G HA3 0.586 4.546 3.960 -0.000 0.000 0.310 58 G C -0.950 173.993 174.900 0.072 0.000 1.123 58 G CA -0.411 44.626 45.100 -0.105 0.000 0.873 58 G HN 0.652 nan 8.290 nan 0.000 0.460 59 V N 2.408 122.400 119.914 0.131 0.000 2.525 59 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 59 V C -0.898 175.268 176.094 0.121 0.000 1.034 59 V CA -0.603 61.793 62.300 0.159 0.000 0.863 59 V CB 1.868 33.783 31.823 0.153 0.000 0.999 59 V HN 0.904 nan 8.190 nan 0.000 0.423 60 D N 2.066 122.531 120.400 0.109 0.000 2.661 60 D HA 0.411 5.051 4.640 -0.000 0.000 0.228 60 D C 0.409 176.731 176.300 0.037 0.000 1.210 60 D CA -0.663 53.367 54.000 0.050 0.000 0.826 60 D CB 2.368 43.175 40.800 0.012 0.000 1.542 60 D HN 0.363 nan 8.370 nan 0.000 0.447 61 L N 0.900 122.125 121.223 0.003 0.000 2.313 61 L HA 0.166 4.506 4.340 -0.000 0.000 0.214 61 L C 0.542 177.395 176.870 -0.027 0.000 1.119 61 L CA 0.592 55.428 54.840 -0.007 0.000 0.809 61 L CB 0.089 42.135 42.059 -0.021 0.000 0.933 61 L HN 0.299 nan 8.230 nan 0.000 0.449 62 S N -0.001 115.672 115.700 -0.046 0.000 2.422 62 S HA 0.057 4.527 4.470 -0.000 0.000 0.283 62 S C 1.073 175.648 174.600 -0.042 0.000 1.163 62 S CA -0.488 57.676 58.200 -0.060 0.000 1.054 62 S CB 0.631 63.777 63.200 -0.089 0.000 0.967 62 S HN 0.284 nan 8.310 nan 0.000 0.499 63 E N 2.602 122.787 120.200 -0.025 0.000 2.072 63 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 63 E C 0.797 177.391 176.600 -0.009 0.000 0.985 63 E CA 0.653 57.049 56.400 -0.006 0.000 0.801 63 E CB -0.013 29.693 29.700 0.010 0.000 0.750 63 E HN 0.683 nan 8.360 nan 0.000 0.452 67 E N 1.702 121.758 120.200 -0.240 0.000 2.077 67 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 67 E C 2.032 178.477 176.600 -0.258 0.000 0.989 67 E CA 1.792 58.075 56.400 -0.196 0.000 0.800 67 E CB 0.145 29.782 29.700 -0.105 0.000 0.746 67 E HN 0.493 nan 8.360 nan 0.000 0.452 68 I N 0.908 121.282 120.570 -0.327 0.000 2.202 68 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 68 I C 2.628 178.485 176.117 -0.433 0.000 1.091 68 I CA 0.923 61.953 61.300 -0.450 0.000 1.368 68 I CB -0.404 37.184 38.000 -0.685 0.000 1.058 68 I HN 0.200 nan 8.210 nan 0.000 0.410 69 A N 0.204 122.713 122.820 -0.519 0.000 1.917 69 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 69 A C 2.319 179.500 177.584 -0.671 0.000 1.182 69 A CA 2.191 53.835 52.037 -0.655 0.000 0.633 69 A CB -0.835 17.531 19.000 -1.058 0.000 0.819 69 A HN 0.539 nan 8.150 nan 0.000 0.448 70 Q N -0.535 118.845 119.800 -0.701 0.000 2.124 70 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 70 Q C 1.949 177.857 176.000 -0.152 0.000 0.977 70 Q CA 1.699 57.290 55.803 -0.352 0.000 0.850 70 Q CB -0.146 28.446 28.738 -0.243 0.000 0.901 70 Q HN 0.791 nan 8.270 nan 0.000 0.429 71 E N 0.373 120.483 120.200 -0.149 0.000 2.051 71 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 71 E C 2.008 178.588 176.600 -0.033 0.000 0.991 71 E CA 1.127 57.494 56.400 -0.055 0.000 0.799 71 E CB 0.014 29.719 29.700 0.008 0.000 0.748 71 E HN 0.331 nan 8.360 nan 0.000 0.449 72 K N 0.794 121.160 120.400 -0.056 0.000 2.147 72 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 72 K C 1.240 177.827 176.600 -0.022 0.000 1.049 72 K CA 0.572 56.846 56.287 -0.022 0.000 0.936 72 K CB -0.082 32.394 32.500 -0.041 0.000 0.722 72 K HN 0.012 nan 8.250 nan 0.000 0.446 76 T N -0.759 113.775 114.554 -0.034 0.000 3.145 76 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 76 T C 0.560 175.226 174.700 -0.057 0.000 1.039 76 T CA 0.319 62.399 62.100 -0.033 0.000 0.928 76 T CB 0.094 68.950 68.868 -0.020 0.000 1.029 76 T HN 0.094 nan 8.240 nan 0.000 0.554 77 N N 1.205 119.850 118.700 -0.091 0.000 2.754 77 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 77 N C -0.612 174.765 175.510 -0.222 0.000 1.093 77 N CA 0.422 53.388 53.050 -0.140 0.000 0.699 77 N CB -1.253 37.202 38.487 -0.054 0.000 1.016 77 N HN 0.670 nan 8.380 nan 0.000 0.552 78 R N -0.418 119.930 120.500 -0.253 0.000 2.668 78 R HA 0.449 4.789 4.340 -0.000 0.000 0.279 78 R C -0.652 175.411 176.300 -0.395 0.000 0.976 78 R CA -0.546 55.426 56.100 -0.214 0.000 0.978 78 R CB 0.893 31.147 30.300 -0.077 0.000 1.133 78 R HN 0.317 nan 8.270 nan 0.000 0.484 79 H N 0.471 119.529 119.070 -0.020 0.000 2.718 79 H HA 0.345 4.901 4.556 -0.000 0.000 0.295 79 H C -1.102 174.161 175.328 -0.108 0.000 1.051 79 H CA -0.471 55.550 56.048 -0.045 0.000 1.260 79 H CB 1.160 30.901 29.762 -0.036 0.000 1.403 79 H HN 0.067 nan 8.280 nan 0.000 0.488 80 V N 3.011 122.860 119.914 -0.109 0.000 2.588 80 V HA 0.138 4.258 4.120 -0.000 0.000 0.304 80 V C -0.344 175.398 176.094 -0.586 0.000 1.042 80 V CA -1.025 61.038 62.300 -0.394 0.000 0.877 80 V CB 2.047 33.482 31.823 -0.646 0.000 0.996 80 V HN 0.711 nan 8.190 nan 0.000 0.425 81 D N 3.822 123.872 120.400 -0.584 0.000 2.343 81 D HA 0.377 5.017 4.640 -0.000 0.000 0.255 81 D C -0.696 174.956 176.300 -1.081 0.000 1.187 81 D CA 0.427 53.962 54.000 -0.776 0.000 0.875 81 D CB 0.832 41.235 40.800 -0.662 0.000 1.136 81 D HN 0.258 nan 8.370 nan 0.000 0.469 82 F N 1.844 121.327 119.950 -0.779 0.000 2.411 82 F HA 0.410 4.937 4.527 -0.000 0.000 0.352 82 F C -0.091 175.373 175.800 -0.560 0.000 1.123 82 F CA -0.816 56.871 58.000 -0.522 0.000 1.044 82 F CB 0.963 39.798 39.000 -0.274 0.000 1.135 82 F HN 0.197 nan 8.300 nan 0.000 0.461 83 W N 3.277 124.665 121.300 0.146 0.000 2.587 83 W HA 0.648 5.308 4.660 -0.000 0.000 0.324 83 W C -1.153 175.408 176.519 0.071 0.000 1.040 83 W CA -1.337 56.058 57.345 0.083 0.000 1.222 83 W CB 1.657 31.141 29.460 0.040 0.000 1.381 83 W HN 0.036 nan 8.180 nan 0.000 0.483 84 V N 4.319 124.425 119.914 0.321 0.000 2.405 84 V HA 0.168 4.288 4.120 -0.000 0.000 0.264 84 V C 0.055 176.230 176.094 0.136 0.000 1.048 84 V CA 0.013 62.415 62.300 0.169 0.000 0.966 84 V CB -0.104 31.787 31.823 0.114 0.000 1.015 84 V HN 0.584 nan 8.190 nan 0.000 0.477 85 Q N 2.596 122.460 119.800 0.106 0.000 2.522 85 Q HA 0.369 4.709 4.340 -0.000 0.000 0.285 85 Q C -1.137 174.889 176.000 0.043 0.000 0.982 85 Q CA -0.883 54.961 55.803 0.067 0.000 0.805 85 Q CB 2.779 31.565 28.738 0.080 0.000 1.457 85 Q HN 0.687 nan 8.270 nan 0.000 0.394 89 E N 1.799 121.990 120.200 -0.016 0.000 4.017 89 E HA 0.231 4.581 4.350 -0.000 0.000 0.205 89 E C -0.555 176.044 176.600 -0.001 0.000 1.054 89 E CA -0.319 56.074 56.400 -0.012 0.000 1.398 89 E CB 0.658 30.346 29.700 -0.021 0.000 1.164 89 E HN 0.066 nan 8.360 nan 0.000 0.445 90 L N 1.677 122.908 121.223 0.013 0.000 2.525 90 L HA 0.259 4.599 4.340 -0.000 0.000 0.278 90 L C -0.270 176.607 176.870 0.011 0.000 1.218 90 L CA 1.108 55.963 54.840 0.025 0.000 0.878 90 L CB 0.534 42.621 42.059 0.046 0.000 1.127 90 L HN 0.599 nan 8.230 nan 0.000 0.492 91 E N 6.520 126.718 120.200 -0.003 0.000 2.378 91 E HA 0.515 4.865 4.350 -0.000 0.000 0.282 91 E C -1.662 174.903 176.600 -0.058 0.000 0.910 91 E CA -0.449 55.934 56.400 -0.029 0.000 0.816 91 E CB 1.133 30.805 29.700 -0.046 0.000 1.359 91 E HN 0.642 nan 8.360 nan 0.000 0.397 92 L N 2.705 123.905 121.223 -0.038 0.000 2.334 92 L HA 0.662 5.002 4.340 -0.000 0.000 0.273 92 L C -0.875 175.957 176.870 -0.062 0.000 1.013 92 L CA -1.859 52.950 54.840 -0.053 0.000 0.816 92 L CB 2.427 44.502 42.059 0.027 0.000 1.278 92 L HN 0.575 nan 8.230 nan 0.000 0.431 93 P HA 0.048 nan 4.420 nan 0.000 0.217 93 P C -0.070 177.220 177.300 -0.018 0.000 1.154 93 P CA 0.904 63.962 63.100 -0.070 0.000 0.841 93 P CB 0.542 32.180 31.700 -0.102 0.000 0.790 94 E N 0.336 120.545 120.200 0.015 0.000 2.222 94 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 94 E C -2.289 174.329 176.600 0.030 0.000 0.963 94 E CA -2.345 54.071 56.400 0.028 0.000 0.837 94 E CB 0.388 30.116 29.700 0.047 0.000 1.183 94 E HN 0.084 nan 8.360 nan 0.000 0.403 95 P HA 0.081 nan 4.420 nan 0.000 0.272 95 P C -0.732 176.589 177.300 0.035 0.000 1.223 95 P CA -0.290 62.826 63.100 0.027 0.000 0.784 95 P CB 0.516 32.229 31.700 0.022 0.000 0.923 96 V N -1.756 118.179 119.914 0.035 0.000 2.789 96 V HA 0.420 4.540 4.120 -0.000 0.000 0.311 96 V C 0.181 176.294 176.094 0.031 0.000 1.073 96 V CA -0.557 61.764 62.300 0.034 0.000 0.921 96 V CB 2.347 34.192 31.823 0.037 0.000 1.009 96 V HN 0.348 nan 8.190 nan 0.000 0.426 97 D N 2.355 122.769 120.400 0.024 0.000 2.289 97 D HA 0.358 4.998 4.640 -0.000 0.000 0.207 97 D C 0.716 177.022 176.300 0.010 0.000 0.966 97 D CA 1.731 55.743 54.000 0.022 0.000 0.868 97 D CB 1.128 41.944 40.800 0.028 0.000 0.943 97 D HN 1.002 nan 8.370 nan 0.000 0.514 98 A N 0.191 123.005 122.820 -0.010 0.000 2.594 98 A HA 0.640 4.959 4.320 -0.000 0.000 0.295 98 A C -1.364 176.213 177.584 -0.012 0.000 1.071 98 A CA -0.612 51.410 52.037 -0.024 0.000 0.685 98 A CB 1.441 20.380 19.000 -0.102 0.000 1.285 98 A HN -0.004 nan 8.150 nan 0.000 0.405 99 I N 1.599 122.180 120.570 0.019 0.000 2.465 99 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 99 I C 0.010 176.152 176.117 0.043 0.000 1.014 99 I CA -0.501 60.825 61.300 0.043 0.000 1.093 99 I CB 2.516 40.570 38.000 0.090 0.000 1.267 99 I HN 0.785 nan 8.210 nan 0.000 0.431 100 T N 4.210 118.795 114.554 0.052 0.000 2.841 100 T HA 0.737 5.087 4.350 -0.000 0.000 0.283 100 T C -0.571 174.220 174.700 0.152 0.000 1.000 100 T CA -0.637 61.524 62.100 0.103 0.000 0.977 100 T CB 1.651 70.559 68.868 0.066 0.000 0.979 100 T HN 0.387 nan 8.240 nan 0.000 0.446 101 I N 3.764 124.474 120.570 0.234 0.000 2.537 101 I HA 0.332 4.502 4.170 -0.000 0.000 0.276 101 I C -0.503 175.780 176.117 0.277 0.000 1.063 101 I CA -0.751 60.675 61.300 0.211 0.000 1.144 101 I CB 0.894 38.989 38.000 0.159 0.000 1.252 101 I HN 0.452 nan 8.210 nan 0.000 0.480 102 L N 3.707 125.065 121.223 0.226 0.000 2.358 102 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 102 L C 0.444 177.374 176.870 0.100 0.000 1.032 102 L CA -0.861 54.120 54.840 0.235 0.000 0.805 102 L CB 1.588 43.778 42.059 0.218 0.000 1.253 102 L HN 0.672 nan 8.230 nan 0.000 0.452 103 C N 2.150 121.480 119.300 0.050 0.000 4.067 103 C HA -0.152 4.308 4.460 -0.000 0.000 0.305 103 C C 1.006 176.041 174.990 0.075 0.000 1.305 103 C CA 0.511 59.519 59.018 -0.017 0.000 2.111 103 C CB -2.765 24.838 27.740 -0.229 0.000 1.339 103 C HN 1.183 nan 8.230 nan 0.000 0.668 104 D N -1.678 118.741 120.400 0.032 0.000 2.955 104 D HA -0.297 4.343 4.640 -0.000 0.000 0.226 104 D C 0.920 177.219 176.300 -0.001 0.000 1.178 104 D CA 1.139 55.063 54.000 -0.127 0.000 0.808 104 D CB -1.420 39.050 40.800 -0.549 0.000 1.099 104 D HN 0.805 nan 8.370 nan 0.000 0.421 105 S N -0.424 115.363 115.700 0.146 0.000 2.382 105 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 105 S C 1.853 176.589 174.600 0.227 0.000 1.027 105 S CA 1.134 59.503 58.200 0.281 0.000 0.991 105 S CB -0.185 63.127 63.200 0.187 0.000 0.823 105 S HN 0.371 nan 8.310 nan 0.000 0.469 106 L N 2.297 123.576 121.223 0.093 0.000 2.187 106 L HA -0.003 4.337 4.340 -0.000 0.000 0.213 106 L C 1.506 178.409 176.870 0.056 0.000 1.100 106 L CA 1.766 56.618 54.840 0.020 0.000 0.765 106 L CB -0.893 41.090 42.059 -0.128 0.000 0.904 106 L HN 0.356 nan 8.230 nan 0.000 0.437 107 N N -2.382 116.328 118.700 0.018 0.000 2.512 107 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 107 N C 0.973 176.445 175.510 -0.062 0.000 1.073 107 N CA 0.569 53.623 53.050 0.007 0.000 0.911 107 N CB -0.116 38.340 38.487 -0.051 0.000 0.964 107 N HN 0.377 nan 8.380 nan 0.000 0.447 108 Y N 0.982 121.351 120.300 0.115 0.000 2.509 108 Y HA 0.070 4.620 4.550 -0.000 0.000 0.293 108 Y C 0.636 176.586 175.900 0.084 0.000 1.133 108 Y CA 0.089 58.255 58.100 0.111 0.000 1.283 108 Y CB -0.205 38.306 38.460 0.085 0.000 1.001 108 Y HN 0.014 nan 8.280 nan 0.000 0.555 109 L N 0.793 122.114 121.223 0.163 0.000 2.485 109 L HA -0.081 4.259 4.340 -0.000 0.000 0.275 109 L C 1.143 178.069 176.870 0.093 0.000 1.207 109 L CA 0.468 55.359 54.840 0.085 0.000 0.855 109 L CB 0.596 42.658 42.059 0.006 0.000 1.114 109 L HN 0.228 nan 8.230 nan 0.000 0.485 110 Q N 0.422 120.254 119.800 0.053 0.000 2.396 110 Q HA 0.060 4.400 4.340 -0.000 0.000 0.220 110 Q C 0.377 176.401 176.000 0.040 0.000 0.900 110 Q CA 0.547 56.376 55.803 0.043 0.000 0.925 110 Q CB 0.811 29.554 28.738 0.009 0.000 1.065 110 Q HN 0.872 nan 8.270 nan 0.000 0.535 111 T N -3.131 111.427 114.554 0.007 0.000 2.926 111 T HA 0.287 4.637 4.350 -0.000 0.000 0.289 111 T C 0.567 175.223 174.700 -0.073 0.000 1.054 111 T CA -0.783 61.316 62.100 -0.001 0.000 1.015 111 T CB 1.878 70.716 68.868 -0.050 0.000 1.167 111 T HN -0.037 nan 8.240 nan 0.000 0.526 112 E N 0.419 120.561 120.200 -0.096 0.000 2.072 112 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 112 E C 2.419 178.634 176.600 -0.642 0.000 0.985 112 E CA 1.075 57.213 56.400 -0.435 0.000 0.801 112 E CB -0.381 29.218 29.700 -0.168 0.000 0.750 112 E HN 0.769 nan 8.360 nan 0.000 0.452 113 A N 1.976 124.580 122.820 -0.361 0.000 1.940 113 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 113 A C 1.682 179.057 177.584 -0.349 0.000 1.176 113 A CA 1.883 53.723 52.037 -0.327 0.000 0.631 113 A CB -0.441 18.448 19.000 -0.185 0.000 0.814 113 A HN 0.101 nan 8.150 nan 0.000 0.446 114 D N -0.328 119.895 120.400 -0.296 0.000 2.149 114 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 114 D C 2.051 178.127 176.300 -0.374 0.000 0.990 114 D CA 1.491 55.339 54.000 -0.255 0.000 0.839 114 D CB -0.389 40.312 40.800 -0.164 0.000 0.948 114 D HN 0.266 nan 8.370 nan 0.000 0.460 115 V N 0.869 120.441 119.914 -0.569 0.000 2.323 115 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 115 V C 2.346 177.853 176.094 -0.979 0.000 1.041 115 V CA 1.393 63.195 62.300 -0.830 0.000 1.025 115 V CB -0.340 30.901 31.823 -0.971 0.000 0.656 115 V HN 0.131 nan 8.190 nan 0.000 0.451 116 K N -0.180 119.677 120.400 -0.904 0.000 2.032 116 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 116 K C 2.330 178.760 176.600 -0.283 0.000 1.048 116 K CA 1.853 57.799 56.287 -0.567 0.000 0.927 116 K CB -0.263 31.909 32.500 -0.547 0.000 0.712 116 K HN 0.523 nan 8.250 nan 0.000 0.441 117 Q N -0.109 119.529 119.800 -0.271 0.000 2.061 117 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 117 Q C 2.155 178.096 176.000 -0.099 0.000 0.984 117 Q CA 2.011 57.726 55.803 -0.146 0.000 0.846 117 Q CB -0.246 28.408 28.738 -0.140 0.000 0.902 117 Q HN 0.355 nan 8.270 nan 0.000 0.421 118 T N 0.885 115.332 114.554 -0.179 0.000 2.684 118 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 118 T C 1.458 176.209 174.700 0.085 0.000 1.036 118 T CA 1.257 63.296 62.100 -0.103 0.000 1.148 118 T CB -0.299 68.440 68.868 -0.215 0.000 0.863 118 T HN 0.147 nan 8.240 nan 0.000 0.436 119 F N 1.986 121.912 119.950 -0.041 0.000 2.171 119 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 119 F C 2.253 178.166 175.800 0.188 0.000 1.090 119 F CA 0.217 58.260 58.000 0.072 0.000 1.293 119 F CB -1.139 37.913 39.000 0.087 0.000 1.013 119 F HN 0.136 nan 8.300 nan 0.000 0.486 120 D N -0.381 120.179 120.400 0.267 0.000 2.144 120 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 120 D C 2.367 178.743 176.300 0.127 0.000 0.984 120 D CA 1.350 55.448 54.000 0.165 0.000 0.834 120 D CB -0.371 40.472 40.800 0.071 0.000 0.955 120 D HN 0.125 nan 8.370 nan 0.000 0.465 121 S N 0.310 116.076 115.700 0.111 0.000 2.387 121 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 121 S C 2.081 176.752 174.600 0.119 0.000 1.026 121 S CA 0.857 59.106 58.200 0.082 0.000 0.972 121 S CB -0.089 63.143 63.200 0.053 0.000 0.814 121 S HN 0.350 nan 8.310 nan 0.000 0.477 122 A N 1.859 124.797 122.820 0.197 0.000 1.877 122 A HA 0.127 4.447 4.320 -0.000 0.000 0.216 122 A C 2.379 180.124 177.584 0.269 0.000 1.186 122 A CA 1.657 53.844 52.037 0.250 0.000 0.620 122 A CB -1.167 18.026 19.000 0.322 0.000 0.822 122 A HN 0.506 nan 8.150 nan 0.000 0.443 123 A N -0.497 122.489 122.820 0.276 0.000 1.933 123 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 123 A C 2.234 179.801 177.584 -0.028 0.000 1.175 123 A CA 1.820 53.839 52.037 -0.030 0.000 0.628 123 A CB -0.464 18.412 19.000 -0.206 0.000 0.814 123 A HN 0.543 nan 8.150 nan 0.000 0.444 124 R N -0.794 119.720 120.500 0.024 0.000 2.092 124 R HA 0.030 4.370 4.340 -0.000 0.000 0.231 124 R C 2.047 178.356 176.300 0.016 0.000 1.119 124 R CA 1.247 57.353 56.100 0.009 0.000 0.970 124 R CB -0.281 30.030 30.300 0.018 0.000 0.864 124 R HN 0.566 nan 8.270 nan 0.000 0.440 125 L N 0.568 121.816 121.223 0.042 0.000 2.131 125 L HA 0.061 4.401 4.340 -0.000 0.000 0.206 125 L C 0.305 177.197 176.870 0.036 0.000 1.087 125 L CA 0.521 55.385 54.840 0.041 0.000 0.767 125 L CB 0.148 42.243 42.059 0.059 0.000 0.917 125 L HN 0.133 nan 8.230 nan 0.000 0.441 126 L N -0.316 120.935 121.223 0.046 0.000 2.436 126 L HA 0.176 4.516 4.340 -0.000 0.000 0.265 126 L C 0.544 177.414 176.870 -0.001 0.000 1.168 126 L CA -0.386 54.477 54.840 0.037 0.000 0.815 126 L CB 1.171 43.276 42.059 0.077 0.000 1.109 126 L HN 0.165 nan 8.230 nan 0.000 0.462 127 T N -2.958 111.598 114.554 0.002 0.000 2.937 127 T HA 0.207 4.557 4.350 -0.000 0.000 0.283 127 T C -0.253 174.437 174.700 -0.017 0.000 1.012 127 T CA -0.975 61.118 62.100 -0.012 0.000 0.997 127 T CB 1.341 70.207 68.868 -0.003 0.000 1.136 127 T HN 0.489 nan 8.240 nan 0.000 0.551 128 D N -0.039 120.347 120.400 -0.023 0.000 2.662 128 D HA 0.217 4.857 4.640 -0.000 0.000 0.233 128 D C 1.592 177.890 176.300 -0.003 0.000 1.129 128 D CA 2.078 56.065 54.000 -0.022 0.000 0.851 128 D CB -0.373 40.417 40.800 -0.017 0.000 1.152 128 D HN 1.137 nan 8.370 nan 0.000 0.507 129 G N 2.334 111.137 108.800 0.004 0.000 2.199 129 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.254 129 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.254 129 G C 0.715 175.636 174.900 0.036 0.000 0.982 129 G CA 0.319 45.432 45.100 0.021 0.000 0.632 129 G HN 0.905 nan 8.290 nan 0.000 0.529 130 G N 0.024 108.848 108.800 0.040 0.000 2.544 130 G HA2 0.483 4.443 3.960 -0.000 0.000 0.242 130 G HA3 0.483 4.443 3.960 -0.000 0.000 0.242 130 G C -0.218 174.745 174.900 0.105 0.000 1.247 130 G CA 0.610 45.746 45.100 0.060 0.000 0.840 130 G HN 0.600 nan 8.290 nan 0.000 0.578 131 K N 0.174 120.622 120.400 0.080 0.000 2.164 131 K HA 0.511 4.831 4.320 -0.000 0.000 0.258 131 K C -0.674 175.972 176.600 0.076 0.000 0.951 131 K CA -0.797 55.534 56.287 0.074 0.000 0.844 131 K CB 1.805 34.300 32.500 -0.010 0.000 1.099 131 K HN 0.501 nan 8.250 nan 0.000 0.435 132 L N 3.001 124.257 121.223 0.055 0.000 2.319 132 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 132 L C -1.579 175.294 176.870 0.004 0.000 1.005 132 L CA -0.656 54.183 54.840 -0.002 0.000 0.828 132 L CB 0.928 42.847 42.059 -0.235 0.000 1.227 132 L HN 0.526 nan 8.230 nan 0.000 0.415 133 L N 6.877 128.133 121.223 0.055 0.000 2.341 133 L HA 0.749 5.089 4.340 -0.000 0.000 0.278 133 L C -0.696 176.401 176.870 0.379 0.000 1.005 133 L CA -0.143 54.746 54.840 0.081 0.000 0.818 133 L CB 1.606 43.513 42.059 -0.253 0.000 1.259 133 L HN 0.627 nan 8.230 nan 0.000 0.418 134 F N -0.070 120.119 119.950 0.398 0.000 2.693 134 F HA 0.758 5.285 4.527 -0.000 0.000 0.309 134 F C -1.561 174.416 175.800 0.294 0.000 1.129 134 F CA -1.115 57.077 58.000 0.321 0.000 0.948 134 F CB 1.664 40.733 39.000 0.114 0.000 1.315 134 F HN 0.525 nan 8.300 nan 0.000 0.447 135 D N 1.398 121.954 120.400 0.259 0.000 2.738 135 D HA 0.603 5.243 4.640 -0.000 0.000 0.237 135 D C -1.221 175.047 176.300 -0.054 0.000 1.123 135 D CA -0.668 53.185 54.000 -0.244 0.000 0.856 135 D CB 2.599 42.809 40.800 -0.983 0.000 1.552 135 D HN 0.883 nan 8.370 nan 0.000 0.480 136 V N -2.060 117.792 119.914 -0.105 0.000 3.130 136 V HA 0.470 4.590 4.120 -0.000 0.000 0.310 136 V C -0.369 175.713 176.094 -0.020 0.000 1.158 136 V CA -1.017 61.256 62.300 -0.046 0.000 1.029 136 V CB 1.670 33.530 31.823 0.061 0.000 1.057 136 V HN 0.632 nan 8.190 nan 0.000 0.436 137 H N 1.731 120.893 119.070 0.153 0.000 2.871 137 H HA 0.395 4.951 4.556 -0.000 0.000 0.355 137 H C 0.789 176.223 175.328 0.177 0.000 1.092 137 H CA 0.673 56.815 56.048 0.158 0.000 1.420 137 H CB 1.216 31.119 29.762 0.235 0.000 1.400 137 H HN 1.028 nan 8.280 nan 0.000 0.604 138 S N 2.566 118.427 115.700 0.269 0.000 2.617 138 S HA 0.160 4.630 4.470 -0.000 0.000 0.269 138 S C -1.763 172.969 174.600 0.220 0.000 1.292 138 S CA -1.296 57.041 58.200 0.227 0.000 1.010 138 S CB 1.712 65.019 63.200 0.179 0.000 0.944 138 S HN 0.283 nan 8.310 nan 0.000 0.536 139 P HA -0.105 nan 4.420 nan 0.000 0.218 139 P C 1.082 178.467 177.300 0.143 0.000 1.148 139 P CA 0.931 64.125 63.100 0.158 0.000 0.822 139 P CB -0.176 31.609 31.700 0.141 0.000 0.784 140 Y N 1.310 121.633 120.300 0.038 0.000 2.165 140 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 140 Y C 1.396 177.281 175.900 -0.025 0.000 1.155 140 Y CA 1.193 59.298 58.100 0.007 0.000 1.164 140 Y CB -0.694 37.766 38.460 0.001 0.000 0.978 140 Y HN -0.190 nan 8.280 nan 0.000 0.513 144 T N -0.972 113.394 114.554 -0.314 0.000 3.518 144 T HA 0.331 4.681 4.350 -0.000 0.000 0.211 144 T C 1.899 176.469 174.700 -0.217 0.000 0.940 144 T CA 0.330 62.231 62.100 -0.331 0.000 1.307 144 T CB -0.615 67.886 68.868 -0.611 0.000 1.392 144 T HN 0.141 nan 8.240 nan 0.000 0.382 145 L N -0.112 120.937 121.223 -0.290 0.000 2.265 145 L HA 0.131 4.471 4.340 -0.000 0.000 0.215 145 L C 1.464 178.316 176.870 -0.030 0.000 1.117 145 L CA 1.180 55.887 54.840 -0.221 0.000 0.782 145 L CB -0.422 41.372 42.059 -0.442 0.000 0.914 145 L HN 0.248 nan 8.230 nan 0.000 0.441 146 F N -1.393 118.535 119.950 -0.037 0.000 2.668 146 F HA 0.208 4.735 4.527 -0.000 0.000 0.301 146 F C 0.892 176.679 175.800 -0.021 0.000 1.106 146 F CA -0.858 57.144 58.000 0.005 0.000 1.289 146 F CB -0.562 38.439 39.000 0.002 0.000 1.006 146 F HN -0.041 nan 8.300 nan 0.000 0.535 147 N N 1.122 119.882 118.700 0.100 0.000 3.234 147 N HA 0.323 5.063 4.740 -0.000 0.000 0.272 147 N C 0.798 176.305 175.510 -0.004 0.000 1.254 147 N CA 0.441 53.508 53.050 0.029 0.000 1.087 147 N CB -0.104 38.369 38.487 -0.023 0.000 1.356 147 N HN 0.364 nan 8.380 nan 0.000 0.511 148 G N 1.736 110.539 108.800 0.005 0.000 2.248 148 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.263 148 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.263 148 G C -0.367 174.478 174.900 -0.092 0.000 1.082 148 G CA -0.136 44.935 45.100 -0.047 0.000 0.863 148 G HN 0.383 nan 8.290 nan 0.000 0.495 149 K N 0.135 120.482 120.400 -0.088 0.000 2.156 149 K HA 0.746 5.066 4.320 -0.000 0.000 0.250 149 K C 0.033 176.422 176.600 -0.351 0.000 0.955 149 K CA -0.426 55.703 56.287 -0.262 0.000 0.855 149 K CB 1.719 34.038 32.500 -0.303 0.000 1.101 149 K HN 0.128 nan 8.250 nan 0.000 0.434 150 T N 2.090 116.352 114.554 -0.486 0.000 2.807 150 T HA 0.553 4.903 4.350 -0.000 0.000 0.279 150 T C -0.995 173.343 174.700 -0.604 0.000 0.993 150 T CA -0.499 61.459 62.100 -0.236 0.000 0.970 150 T CB 0.352 69.259 68.868 0.065 0.000 0.950 150 T HN 0.238 nan 8.240 nan 0.000 0.441 151 Y N 0.847 121.177 120.300 0.050 0.000 2.462 151 Y HA 0.725 5.275 4.550 -0.000 0.000 0.346 151 Y C 0.038 175.997 175.900 0.100 0.000 0.976 151 Y CA -1.051 57.087 58.100 0.062 0.000 1.044 151 Y CB 2.119 40.597 38.460 0.029 0.000 1.230 151 Y HN 0.888 nan 8.280 nan 0.000 0.455 152 A N 1.502 124.339 122.820 0.028 0.000 2.577 152 A HA 0.792 5.112 4.320 -0.000 0.000 0.297 152 A C -0.941 176.319 177.584 -0.540 0.000 1.060 152 A CA -0.447 51.345 52.037 -0.408 0.000 0.697 152 A CB 2.034 20.890 19.000 -0.242 0.000 1.281 152 A HN 0.652 nan 8.150 nan 0.000 0.402 153 T N 0.389 114.405 114.554 -0.897 0.000 2.718 153 T HA 0.579 4.929 4.350 -0.000 0.000 0.306 153 T C -1.995 172.401 174.700 -0.507 0.000 1.485 153 T CA -0.550 61.207 62.100 -0.572 0.000 0.997 153 T CB 1.076 69.812 68.868 -0.219 0.000 1.504 153 T HN 0.742 nan 8.240 nan 0.000 0.497 154 H N 0.325 119.362 119.070 -0.055 0.000 2.489 154 H HA 0.796 5.352 4.556 -0.000 0.000 0.343 154 H C 0.219 175.592 175.328 0.075 0.000 1.086 154 H CA -0.367 55.692 56.048 0.019 0.000 1.198 154 H CB 1.587 31.356 29.762 0.011 0.000 1.490 154 H HN 0.797 nan 8.280 nan 0.000 0.504 155 A N 1.596 124.564 122.820 0.246 0.000 2.468 155 A HA 0.581 4.901 4.320 -0.000 0.000 0.270 155 A C 1.346 179.025 177.584 0.158 0.000 1.217 155 A CA 0.164 52.311 52.037 0.184 0.000 0.908 155 A CB -0.159 18.951 19.000 0.182 0.000 1.423 155 A HN 0.757 nan 8.150 nan 0.000 0.459 156 E N -2.430 117.836 120.200 0.110 0.000 2.072 156 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 156 E C 2.025 178.676 176.600 0.083 0.000 0.982 156 E CA 2.139 58.587 56.400 0.080 0.000 0.803 156 E CB -1.067 28.659 29.700 0.043 0.000 0.755 156 E HN 1.087 nan 8.360 nan 0.000 0.453 157 Q N -0.299 119.550 119.800 0.081 0.000 2.376 157 Q HA 0.452 4.792 4.340 -0.000 0.000 0.206 157 Q C 1.587 177.670 176.000 0.139 0.000 0.921 157 Q CA 1.067 56.907 55.803 0.061 0.000 0.911 157 Q CB 0.187 28.932 28.738 0.011 0.000 1.032 157 Q HN 1.012 nan 8.270 nan 0.000 0.510 158 S N -2.316 113.514 115.700 0.217 0.000 2.588 158 S HA 0.766 5.236 4.470 -0.000 0.000 0.269 158 S C -0.918 173.909 174.600 0.379 0.000 1.157 158 S CA -0.104 58.296 58.200 0.334 0.000 0.824 158 S CB 1.818 65.198 63.200 0.300 0.000 1.126 158 S HN 0.285 nan 8.310 nan 0.000 0.464 159 S N 0.738 116.701 115.700 0.439 0.000 2.600 159 S HA 0.891 5.361 4.470 -0.000 0.000 0.300 159 S C -1.517 173.306 174.600 0.373 0.000 1.087 159 S CA -0.724 57.689 58.200 0.354 0.000 0.965 159 S CB 1.103 64.526 63.200 0.373 0.000 1.089 159 S HN 0.979 nan 8.310 nan 0.000 0.496 160 Y N -0.935 119.438 120.300 0.121 0.000 2.588 160 Y HA 0.834 5.384 4.550 -0.000 0.000 0.343 160 Y C -1.587 174.287 175.900 -0.043 0.000 1.065 160 Y CA -1.369 56.694 58.100 -0.061 0.000 1.038 160 Y CB 0.879 39.146 38.460 -0.322 0.000 1.297 160 Y HN 0.498 nan 8.280 nan 0.000 0.467 161 I N 2.783 123.370 120.570 0.030 0.000 2.439 161 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 161 I C -1.727 174.390 176.117 0.000 0.000 1.021 161 I CA -0.429 60.847 61.300 -0.040 0.000 1.091 161 I CB 1.419 39.335 38.000 -0.140 0.000 1.242 161 I HN 0.710 nan 8.210 nan 0.000 0.439 162 W N 8.957 130.246 121.300 -0.018 0.000 2.411 162 W HA 0.553 5.213 4.660 -0.000 0.000 0.317 162 W C -1.943 174.674 176.519 0.163 0.000 1.030 162 W CA -1.507 55.870 57.345 0.054 0.000 1.239 162 W CB 0.958 30.582 29.460 0.274 0.000 1.304 162 W HN 0.120 nan 8.180 nan 0.000 0.437 163 F N 4.930 125.166 119.950 0.477 0.000 2.415 163 F HA 0.648 5.175 4.527 -0.000 0.000 0.348 163 F C 0.498 176.473 175.800 0.293 0.000 1.119 163 F CA -1.861 56.270 58.000 0.218 0.000 1.069 163 F CB 1.044 40.134 39.000 0.149 0.000 1.124 163 F HN 0.443 nan 8.300 nan 0.000 0.472 164 A N 3.378 126.384 122.820 0.310 0.000 2.277 164 A HA 0.696 5.016 4.320 -0.000 0.000 0.318 164 A C -1.069 176.611 177.584 0.160 0.000 1.339 164 A CA -0.523 51.680 52.037 0.276 0.000 0.875 164 A CB 0.152 19.326 19.000 0.289 0.000 1.158 164 A HN 0.720 nan 8.150 nan 0.000 0.514 165 D N 2.980 123.444 120.400 0.107 0.000 2.527 165 D HA 0.599 5.239 4.640 -0.000 0.000 0.233 165 D C -2.745 173.570 176.300 0.025 0.000 1.063 165 D CA -1.113 52.920 54.000 0.054 0.000 0.880 165 D CB 2.085 42.910 40.800 0.042 0.000 1.457 165 D HN 0.288 nan 8.370 nan 0.000 0.475 166 P HA 0.187 nan 4.420 nan 0.000 0.269 166 P C -0.040 177.270 177.300 0.017 0.000 1.215 166 P CA -0.222 62.888 63.100 0.016 0.000 0.780 166 P CB 0.876 32.585 31.700 0.015 0.000 0.898 167 G N 0.425 109.236 108.800 0.018 0.000 2.702 167 G HA2 0.454 4.414 3.960 -0.000 0.000 0.254 167 G HA3 0.454 4.414 3.960 -0.000 0.000 0.254 167 G C 1.192 176.104 174.900 0.020 0.000 1.380 167 G CA 0.219 45.343 45.100 0.039 0.000 1.042 167 G HN 0.418 nan 8.290 nan 0.000 0.557 168 E N -0.817 119.392 120.200 0.015 0.000 2.106 168 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 168 E C 1.083 177.680 176.600 -0.005 0.000 0.984 168 E CA 1.020 57.421 56.400 0.001 0.000 0.806 168 E CB -0.370 29.325 29.700 -0.009 0.000 0.750 168 E HN 0.466 nan 8.360 nan 0.000 0.458 169 E N 0.466 120.658 120.200 -0.012 0.000 2.283 169 E HA 0.307 4.657 4.350 -0.000 0.000 0.271 169 E C -2.316 174.265 176.600 -0.031 0.000 1.031 169 E CA -2.744 53.644 56.400 -0.020 0.000 0.868 169 E CB 1.146 30.829 29.700 -0.028 0.000 1.094 169 E HN 0.175 nan 8.360 nan 0.000 0.401 170 P HA -0.007 nan 4.420 nan 0.000 0.267 170 P C 0.363 177.617 177.300 -0.078 0.000 1.200 170 P CA 0.178 63.256 63.100 -0.037 0.000 0.772 170 P CB 0.423 32.109 31.700 -0.024 0.000 0.855 171 L N -1.321 119.875 121.223 -0.045 0.000 3.839 171 L HA -0.249 4.091 4.340 -0.000 0.000 0.416 171 L C 0.449 177.294 176.870 -0.042 0.000 1.195 171 L CA 0.683 55.500 54.840 -0.039 0.000 0.946 171 L CB -2.516 39.502 42.059 -0.068 0.000 1.891 171 L HN 0.550 nan 8.230 nan 0.000 0.963 172 S N -1.576 114.106 115.700 -0.031 0.000 2.621 172 S HA 0.872 5.342 4.470 -0.000 0.000 0.302 172 S C -0.406 174.184 174.600 -0.018 0.000 1.093 172 S CA -0.486 57.702 58.200 -0.020 0.000 1.017 172 S CB 3.268 66.457 63.200 -0.019 0.000 1.077 172 S HN 0.184 nan 8.310 nan 0.000 0.517 173 V N 1.266 121.135 119.914 -0.075 0.000 2.888 173 V HA 0.656 4.776 4.120 -0.000 0.000 0.309 173 V C -1.506 174.435 176.094 -0.255 0.000 1.114 173 V CA -0.667 61.513 62.300 -0.199 0.000 0.940 173 V CB 2.114 33.681 31.823 -0.425 0.000 1.021 173 V HN 0.927 nan 8.190 nan 0.000 0.426 174 V N 6.576 126.381 119.914 -0.182 0.000 2.347 174 V HA 0.501 4.621 4.120 -0.000 0.000 0.280 174 V C -0.483 175.538 176.094 -0.122 0.000 1.021 174 V CA -0.616 61.581 62.300 -0.172 0.000 0.847 174 V CB 1.127 32.947 31.823 -0.005 0.000 0.990 174 V HN 0.873 nan 8.190 nan 0.000 0.444 175 H N 4.114 123.196 119.070 0.021 0.000 2.872 175 H HA 0.327 4.883 4.556 -0.000 0.000 0.273 175 H C 0.008 175.423 175.328 0.145 0.000 1.205 175 H CA -0.428 55.751 56.048 0.218 0.000 1.342 175 H CB 0.688 30.564 29.762 0.189 0.000 1.469 175 H HN 0.568 nan 8.280 nan 0.000 0.487 176 E N 3.431 123.829 120.200 0.329 0.000 2.105 176 E HA 0.113 4.463 4.350 -0.000 0.000 0.285 176 E C -0.212 176.474 176.600 0.142 0.000 1.055 176 E CA -0.659 55.860 56.400 0.198 0.000 0.843 176 E CB 1.509 31.359 29.700 0.250 0.000 1.067 176 E HN 0.318 nan 8.360 nan 0.000 0.398 177 L N 2.619 123.867 121.223 0.042 0.000 2.334 177 L HA 0.425 4.765 4.340 -0.000 0.000 0.276 177 L C -0.245 176.537 176.870 -0.145 0.000 1.014 177 L CA -0.213 54.569 54.840 -0.097 0.000 0.815 177 L CB 2.116 44.146 42.059 -0.049 0.000 1.268 177 L HN 0.275 nan 8.230 nan 0.000 0.428 178 T N 3.702 118.064 114.554 -0.321 0.000 2.928 178 T HA 0.572 4.922 4.350 -0.000 0.000 0.296 178 T C -1.079 173.372 174.700 -0.415 0.000 1.000 178 T CA -0.221 61.718 62.100 -0.269 0.000 0.989 178 T CB 0.565 69.293 68.868 -0.233 0.000 1.005 178 T HN 0.100 nan 8.240 nan 0.000 0.442 179 F N 2.161 122.079 119.950 -0.054 0.000 2.495 179 F HA 0.666 5.193 4.527 -0.000 0.000 0.327 179 F C -0.456 175.252 175.800 -0.155 0.000 1.103 179 F CA -1.265 56.751 58.000 0.027 0.000 0.949 179 F CB 1.227 40.275 39.000 0.080 0.000 1.142 179 F HN 0.458 nan 8.300 nan 0.000 0.457 180 F N 4.070 124.231 119.950 0.352 0.000 2.375 180 F HA 0.511 5.038 4.527 -0.000 0.000 0.361 180 F C -0.132 175.946 175.800 0.463 0.000 1.117 180 F CA -0.665 57.539 58.000 0.340 0.000 1.037 180 F CB 0.894 40.001 39.000 0.178 0.000 1.192 180 F HN 0.194 nan 8.300 nan 0.000 0.452 181 I N 2.744 123.613 120.570 0.498 0.000 2.321 181 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 181 I C 0.239 176.391 176.117 0.058 0.000 0.998 181 I CA -0.683 60.787 61.300 0.282 0.000 1.227 181 I CB 1.390 39.482 38.000 0.153 0.000 1.368 181 I HN 0.567 nan 8.210 nan 0.000 0.466 182 E N 4.258 124.328 120.200 -0.216 0.000 2.414 182 E HA 0.256 4.606 4.350 -0.000 0.000 0.263 182 E C 0.161 176.566 176.600 -0.325 0.000 1.000 182 E CA -0.150 55.825 56.400 -0.709 0.000 0.914 182 E CB 0.904 30.242 29.700 -0.603 0.000 0.948 182 E HN 0.779 nan 8.360 nan 0.000 0.444 183 G N 1.840 110.457 108.800 -0.305 0.000 2.511 183 G HA2 0.340 4.300 3.960 -0.000 0.000 0.316 183 G HA3 0.340 4.300 3.960 -0.000 0.000 0.316 183 G C 0.720 175.546 174.900 -0.124 0.000 1.210 183 G CA 0.235 45.248 45.100 -0.144 0.000 0.969 183 G HN 0.693 nan 8.290 nan 0.000 0.492 184 E N -0.257 119.897 120.200 -0.076 0.000 2.160 184 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 184 E C 1.642 178.210 176.600 -0.053 0.000 0.991 184 E CA 1.850 58.214 56.400 -0.060 0.000 0.810 184 E CB -0.519 29.156 29.700 -0.042 0.000 0.742 184 E HN 0.665 nan 8.360 nan 0.000 0.466 185 D N -2.184 118.187 120.400 -0.048 0.000 2.336 185 D HA 0.296 4.936 4.640 -0.000 0.000 0.228 185 D C 1.355 177.635 176.300 -0.034 0.000 1.120 185 D CA 0.605 54.586 54.000 -0.031 0.000 0.839 185 D CB -0.114 40.677 40.800 -0.014 0.000 0.932 185 D HN 0.721 nan 8.370 nan 0.000 0.509 186 G N 0.340 109.096 108.800 -0.073 0.000 2.184 186 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 186 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 186 G C 0.419 175.295 174.900 -0.040 0.000 0.975 186 G CA 0.143 45.201 45.100 -0.070 0.000 0.642 186 G HN 0.487 nan 8.290 nan 0.000 0.536 187 R N -0.946 119.538 120.500 -0.026 0.000 2.549 187 R HA 0.651 4.991 4.340 -0.000 0.000 0.267 187 R C -0.617 175.690 176.300 0.010 0.000 1.045 187 R CA -0.572 55.585 56.100 0.095 0.000 1.115 187 R CB 0.642 30.995 30.300 0.089 0.000 1.121 187 R HN 0.186 nan 8.270 nan 0.000 0.543 188 Y N -0.264 120.092 120.300 0.095 0.000 2.487 188 Y HA 0.252 4.802 4.550 -0.000 0.000 0.337 188 Y C -0.436 175.566 175.900 0.170 0.000 1.076 188 Y CA -0.841 57.350 58.100 0.151 0.000 1.115 188 Y CB 1.749 40.340 38.460 0.217 0.000 1.235 188 Y HN 0.494 nan 8.280 nan 0.000 0.468 189 D N 0.972 121.547 120.400 0.292 0.000 2.278 189 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 189 D C -0.722 175.707 176.300 0.215 0.000 1.052 189 D CA -0.857 53.269 54.000 0.210 0.000 0.834 189 D CB 1.292 42.167 40.800 0.126 0.000 1.194 189 D HN 0.287 nan 8.370 nan 0.000 0.481 190 R N 2.000 122.575 120.500 0.126 0.000 2.312 190 R HA 0.611 4.951 4.340 -0.000 0.000 0.311 190 R C -1.521 174.779 176.300 -0.001 0.000 1.004 190 R CA -0.568 55.492 56.100 -0.068 0.000 0.902 190 R CB 0.812 31.027 30.300 -0.142 0.000 1.073 190 R HN 0.258 nan 8.270 nan 0.000 0.457 191 V N 4.455 124.396 119.914 0.046 0.000 2.483 191 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 191 V C -0.988 175.209 176.094 0.173 0.000 1.027 191 V CA -0.910 61.477 62.300 0.145 0.000 0.855 191 V CB 1.900 33.921 31.823 0.329 0.000 0.995 191 V HN 0.806 nan 8.190 nan 0.000 0.424 192 D N 3.875 124.310 120.400 0.058 0.000 2.278 192 D HA 0.614 5.253 4.640 -0.000 0.000 0.245 192 D C -0.391 175.920 176.300 0.019 0.000 1.052 192 D CA -0.276 53.748 54.000 0.041 0.000 0.834 192 D CB 2.579 43.376 40.800 -0.005 0.000 1.194 192 D HN 0.579 nan 8.370 nan 0.000 0.481 193 E N 0.263 120.492 120.200 0.048 0.000 2.393 193 E HA 0.531 4.881 4.350 -0.000 0.000 0.273 193 E C -1.005 175.519 176.600 -0.127 0.000 0.918 193 E CA -0.833 55.527 56.400 -0.067 0.000 0.773 193 E CB 2.433 32.136 29.700 0.004 0.000 1.275 193 E HN 0.167 nan 8.360 nan 0.000 0.451 194 T N 1.612 115.995 114.554 -0.285 0.000 2.881 194 T HA 0.349 4.699 4.350 -0.000 0.000 0.291 194 T C -0.928 173.497 174.700 -0.459 0.000 0.990 194 T CA -0.788 61.154 62.100 -0.262 0.000 0.976 194 T CB 0.607 69.386 68.868 -0.148 0.000 0.970 194 T HN 0.295 nan 8.240 nan 0.000 0.438 195 H N 2.054 121.055 119.070 -0.116 0.000 2.529 195 H HA 0.440 4.996 4.556 -0.000 0.000 0.348 195 H C -0.404 174.798 175.328 -0.210 0.000 1.152 195 H CA -0.574 55.472 56.048 -0.003 0.000 1.202 195 H CB 1.519 31.412 29.762 0.219 0.000 1.562 195 H HN 0.570 nan 8.280 nan 0.000 0.515 196 H N 1.805 121.054 119.070 0.299 0.000 2.609 196 H HA 0.298 4.854 4.556 -0.000 0.000 0.344 196 H C -0.329 175.064 175.328 0.109 0.000 1.040 196 H CA -0.448 55.673 56.048 0.122 0.000 1.216 196 H CB 2.195 32.005 29.762 0.080 0.000 1.529 196 H HN 0.534 nan 8.280 nan 0.000 0.519 197 Q N 1.788 121.612 119.800 0.040 0.000 2.413 197 Q HA 0.559 4.899 4.340 -0.000 0.000 0.276 197 Q C -0.614 175.401 176.000 0.025 0.000 1.099 197 Q CA -0.910 54.875 55.803 -0.031 0.000 0.814 197 Q CB 3.617 32.309 28.738 -0.078 0.000 1.379 197 Q HN 0.516 nan 8.270 nan 0.000 0.436 198 R N 0.618 121.154 120.500 0.060 0.000 2.566 198 R HA 0.512 4.852 4.340 -0.000 0.000 0.271 198 R C -1.561 174.776 176.300 0.061 0.000 1.071 198 R CA -0.098 56.010 56.100 0.014 0.000 0.915 198 R CB 2.336 32.613 30.300 -0.039 0.000 1.228 198 R HN 0.666 nan 8.270 nan 0.000 0.449 199 T N 1.594 116.144 114.554 -0.006 0.000 2.883 199 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 199 T C -1.649 172.918 174.700 -0.222 0.000 1.041 199 T CA -0.344 61.857 62.100 0.170 0.000 1.007 199 T CB 0.812 69.892 68.868 0.354 0.000 1.220 199 T HN 0.416 nan 8.240 nan 0.000 0.552 200 Y N -0.126 120.274 120.300 0.166 0.000 2.615 200 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 200 Y C -2.324 173.624 175.900 0.080 0.000 1.089 200 Y CA -2.309 55.763 58.100 -0.047 0.000 1.049 200 Y CB 1.168 39.357 38.460 -0.451 0.000 1.296 200 Y HN 0.457 nan 8.280 nan 0.000 0.470 201 P HA 0.092 nan 4.420 nan 0.000 0.269 201 P C -2.135 175.324 177.300 0.266 0.000 1.209 201 P CA -1.054 62.158 63.100 0.186 0.000 0.776 201 P CB 0.428 32.186 31.700 0.096 0.000 0.876 202 P HA -0.207 nan 4.420 nan 0.000 0.216 202 P C 1.047 178.572 177.300 0.375 0.000 1.150 202 P CA 1.543 64.964 63.100 0.535 0.000 0.843 202 P CB -0.046 31.848 31.700 0.322 0.000 0.787 203 E N -0.507 119.795 120.200 0.170 0.000 2.118 203 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 203 E C 2.116 178.685 176.600 -0.053 0.000 0.992 203 E CA 1.197 57.639 56.400 0.069 0.000 0.804 203 E CB -0.919 28.794 29.700 0.022 0.000 0.741 203 E HN 0.239 nan 8.360 nan 0.000 0.458 204 Q N -0.540 119.145 119.800 -0.191 0.000 2.046 204 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 204 Q C 1.624 177.153 176.000 -0.785 0.000 0.975 204 Q CA 1.494 56.913 55.803 -0.640 0.000 0.836 204 Q CB -0.458 27.778 28.738 -0.837 0.000 0.896 204 Q HN 0.418 nan 8.270 nan 0.000 0.428 205 Y N -0.027 120.100 120.300 -0.290 0.000 2.224 205 Y HA -0.139 4.411 4.550 -0.000 0.000 0.289 205 Y C 2.063 178.013 175.900 0.084 0.000 1.146 205 Y CA 1.217 59.314 58.100 -0.006 0.000 1.182 205 Y CB -0.275 38.139 38.460 -0.076 0.000 0.983 205 Y HN 0.128 nan 8.280 nan 0.000 0.524 206 I N -0.949 119.774 120.570 0.256 0.000 2.163 206 I HA -0.350 3.820 4.170 -0.000 0.000 0.243 206 I C 2.203 178.404 176.117 0.139 0.000 1.085 206 I CA 1.784 63.216 61.300 0.220 0.000 1.347 206 I CB -0.698 37.428 38.000 0.209 0.000 1.044 206 I HN 0.193 nan 8.210 nan 0.000 0.408 207 T N -0.080 114.491 114.554 0.028 0.000 2.674 207 T HA -0.190 4.160 4.350 -0.000 0.000 0.265 207 T C 1.524 176.332 174.700 0.181 0.000 1.039 207 T CA 1.378 63.491 62.100 0.022 0.000 1.150 207 T CB -0.312 68.477 68.868 -0.131 0.000 0.864 207 T HN 0.340 nan 8.240 nan 0.000 0.427 208 W N 1.321 122.714 121.300 0.156 0.000 2.342 208 W HA 0.085 4.745 4.660 0.000 0.000 0.297 208 W C 2.087 178.805 176.519 0.333 0.000 1.213 208 W CA 0.164 57.649 57.345 0.234 0.000 1.251 208 W CB -1.393 28.218 29.460 0.251 0.000 1.136 208 W HN 0.297 nan 8.180 nan 0.000 0.526 209 L N -0.185 121.296 121.223 0.431 0.000 2.056 209 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 209 L C 2.697 179.755 176.870 0.314 0.000 1.078 209 L CA 1.368 56.311 54.840 0.171 0.000 0.749 209 L CB -0.655 41.365 42.059 -0.066 0.000 0.901 209 L HN -0.119 nan 8.230 nan 0.000 0.433 210 R N -0.109 120.539 120.500 0.246 0.000 2.075 210 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 210 R C 2.140 178.553 176.300 0.188 0.000 1.126 210 R CA 1.294 57.512 56.100 0.196 0.000 0.963 210 R CB -0.237 30.150 30.300 0.144 0.000 0.858 210 R HN 0.407 nan 8.270 nan 0.000 0.435 211 E N 0.461 120.794 120.200 0.221 0.000 2.153 211 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 211 E C 1.693 178.405 176.600 0.186 0.000 0.988 211 E CA 1.104 57.621 56.400 0.195 0.000 0.811 211 E CB -0.022 29.818 29.700 0.233 0.000 0.746 211 E HN 0.349 nan 8.360 nan 0.000 0.466 212 A N 0.154 123.133 122.820 0.265 0.000 2.235 212 A HA 0.207 4.527 4.320 -0.000 0.000 0.208 212 A C 1.637 179.264 177.584 0.072 0.000 1.172 212 A CA 0.841 53.026 52.037 0.246 0.000 0.786 212 A CB -0.237 19.050 19.000 0.478 0.000 0.804 212 A HN 0.328 nan 8.150 nan 0.000 0.479 213 G N -2.181 106.649 108.800 0.049 0.000 2.130 213 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 213 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 213 G C -0.175 174.583 174.900 -0.236 0.000 0.999 213 G CA -0.014 45.027 45.100 -0.099 0.000 0.686 213 G HN 0.297 nan 8.290 nan 0.000 0.515 214 F N -0.021 119.947 119.950 0.031 0.000 2.425 214 F HA 0.680 5.207 4.527 -0.000 0.000 0.331 214 F C 0.861 176.678 175.800 0.028 0.000 1.085 214 F CA -0.983 57.027 58.000 0.017 0.000 1.028 214 F CB 1.362 40.354 39.000 -0.013 0.000 1.177 214 F HN 0.076 nan 8.300 nan 0.000 0.487 215 R N 1.982 122.617 120.500 0.226 0.000 2.265 215 R HA 0.547 4.887 4.340 -0.000 0.000 0.319 215 R C -1.533 174.862 176.300 0.158 0.000 1.006 215 R CA -0.492 55.697 56.100 0.149 0.000 0.880 215 R CB 0.926 31.284 30.300 0.096 0.000 1.077 215 R HN 0.548 nan 8.270 nan 0.000 0.454 216 V N 6.196 126.189 119.914 0.131 0.000 2.405 216 V HA -0.001 4.119 4.120 -0.000 0.000 0.264 216 V C 0.971 177.115 176.094 0.082 0.000 1.048 216 V CA -0.397 61.971 62.300 0.113 0.000 0.966 216 V CB 0.661 32.565 31.823 0.135 0.000 1.015 216 V HN 1.001 nan 8.190 nan 0.000 0.477 217 C N 3.566 122.908 119.300 0.070 0.000 2.505 217 C HA 0.533 4.993 4.460 -0.000 0.000 0.279 217 C C 1.205 176.215 174.990 0.033 0.000 1.316 217 C CA 0.538 59.585 59.018 0.049 0.000 1.720 217 C CB -0.499 27.268 27.740 0.045 0.000 2.050 217 C HN 0.942 nan 8.230 nan 0.000 0.493 218 A N -0.505 122.332 122.820 0.028 0.000 2.547 218 A HA 0.656 4.976 4.320 -0.000 0.000 0.297 218 A C -1.535 176.005 177.584 -0.073 0.000 1.056 218 A CA -0.150 51.884 52.037 -0.005 0.000 0.688 218 A CB 1.068 20.084 19.000 0.027 0.000 1.282 218 A HN 0.089 nan 8.150 nan 0.000 0.400 219 V N 2.456 122.274 119.914 -0.160 0.000 2.447 219 V HA 0.714 4.834 4.120 -0.000 0.000 0.292 219 V C 0.080 176.000 176.094 -0.289 0.000 1.021 219 V CA 0.146 62.211 62.300 -0.391 0.000 0.850 219 V CB 1.430 32.996 31.823 -0.428 0.000 1.005 219 V HN 1.289 nan 8.190 nan 0.000 0.426 220 T N 1.210 115.587 114.554 -0.295 0.000 2.887 220 T HA 0.885 5.235 4.350 -0.000 0.000 0.292 220 T C -0.062 174.522 174.700 -0.194 0.000 1.087 220 T CA -0.567 61.402 62.100 -0.218 0.000 1.009 220 T CB 2.279 71.019 68.868 -0.214 0.000 1.203 220 T HN 0.867 nan 8.240 nan 0.000 0.518 221 G N -0.223 108.480 108.800 -0.161 0.000 2.513 221 G HA2 0.555 4.515 3.960 -0.000 0.000 0.317 221 G HA3 0.555 4.515 3.960 -0.000 0.000 0.317 221 G C -0.720 174.106 174.900 -0.123 0.000 1.277 221 G CA -0.789 44.252 45.100 -0.098 0.000 0.955 221 G HN 0.799 nan 8.290 nan 0.000 0.484 222 D N 0.915 121.289 120.400 -0.044 0.000 2.686 222 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 222 D C 0.557 176.799 176.300 -0.096 0.000 1.160 222 D CA 1.492 55.476 54.000 -0.026 0.000 0.645 222 D CB -1.114 39.707 40.800 0.035 0.000 1.039 222 D HN 0.679 nan 8.370 nan 0.000 0.423 223 F N -3.992 115.559 119.950 -0.665 0.000 2.914 223 F HA -0.326 4.201 4.527 -0.000 0.000 0.304 223 F C 1.189 176.679 175.800 -0.517 0.000 0.712 223 F CA 1.413 58.900 58.000 -0.856 0.000 1.211 223 F CB -1.769 36.869 39.000 -0.604 0.000 1.515 223 F HN -0.001 nan 8.300 nan 0.000 0.350 224 K N -0.834 119.403 120.400 -0.271 0.000 2.177 224 K HA 0.647 4.967 4.320 -0.000 0.000 0.238 224 K C 1.009 177.496 176.600 -0.189 0.000 1.015 224 K CA -0.038 56.146 56.287 -0.171 0.000 0.922 224 K CB 1.472 33.901 32.500 -0.118 0.000 1.127 224 K HN 0.027 nan 8.250 nan 0.000 0.469 225 S N 0.457 116.088 115.700 -0.116 0.000 2.558 225 S HA 0.056 4.526 4.470 -0.000 0.000 0.217 225 S C 0.057 174.609 174.600 -0.080 0.000 0.975 225 S CA 0.274 58.423 58.200 -0.085 0.000 0.912 225 S CB -0.024 63.145 63.200 -0.051 0.000 0.776 225 S HN 0.544 nan 8.310 nan 0.000 0.526 226 D N 1.216 121.561 120.400 -0.091 0.000 2.326 226 D HA 0.517 5.156 4.640 -0.000 0.000 0.248 226 D C -0.001 176.242 176.300 -0.095 0.000 1.001 226 D CA -0.447 53.507 54.000 -0.078 0.000 0.961 226 D CB 1.391 42.152 40.800 -0.066 0.000 1.183 226 D HN 0.148 nan 8.370 nan 0.000 0.502 227 A N 1.522 124.293 122.820 -0.082 0.000 2.547 227 A HA 0.240 4.560 4.320 -0.000 0.000 0.233 227 A C -2.056 175.471 177.584 -0.094 0.000 1.067 227 A CA -0.564 51.417 52.037 -0.092 0.000 0.763 227 A CB -0.546 18.413 19.000 -0.069 0.000 1.007 227 A HN 0.332 nan 8.150 nan 0.000 0.506 228 P HA 0.213 nan 4.420 nan 0.000 0.271 228 P C 0.241 177.496 177.300 -0.075 0.000 1.218 228 P CA 0.022 63.067 63.100 -0.090 0.000 0.780 228 P CB 0.529 32.175 31.700 -0.090 0.000 0.901 229 T N -2.697 111.809 114.554 -0.081 0.000 2.824 229 T HA 0.365 4.715 4.350 -0.000 0.000 0.277 229 T C 1.602 176.231 174.700 -0.119 0.000 0.975 229 T CA 0.133 62.178 62.100 -0.092 0.000 0.966 229 T CB -0.116 68.693 68.868 -0.099 0.000 1.054 229 T HN 0.383 nan 8.240 nan 0.000 0.533 230 E N -0.333 119.780 120.200 -0.145 0.000 2.265 230 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 230 E C 1.848 178.193 176.600 -0.425 0.000 0.996 230 E CA 1.579 57.861 56.400 -0.196 0.000 0.832 230 E CB -1.257 28.344 29.700 -0.165 0.000 0.756 230 E HN 0.938 nan 8.360 nan 0.000 0.491 231 T N -3.159 111.116 114.554 -0.464 0.000 3.174 231 T HA 0.675 5.025 4.350 -0.000 0.000 0.269 231 T C 0.851 175.397 174.700 -0.255 0.000 1.017 231 T CA 0.302 61.938 62.100 -0.773 0.000 0.899 231 T CB 0.322 68.861 68.868 -0.548 0.000 1.077 231 T HN 0.576 nan 8.240 nan 0.000 0.552 232 A N 1.215 123.962 122.820 -0.122 0.000 2.462 232 A HA 0.374 4.694 4.320 -0.000 0.000 0.243 232 A C 1.026 178.671 177.584 0.102 0.000 1.076 232 A CA -0.371 51.662 52.037 -0.006 0.000 0.773 232 A CB 0.288 19.272 19.000 -0.026 0.000 1.010 232 A HN 0.536 nan 8.150 nan 0.000 0.493 233 E N 0.343 120.606 120.200 0.105 0.000 2.364 233 E HA 0.061 4.411 4.350 -0.000 0.000 0.196 233 E C 0.630 177.288 176.600 0.096 0.000 0.990 233 E CA 0.291 56.760 56.400 0.116 0.000 0.886 233 E CB 0.379 30.128 29.700 0.082 0.000 0.866 233 E HN 0.618 nan 8.360 nan 0.000 0.493 234 R N 1.103 121.625 120.500 0.036 0.000 2.538 234 R HA 0.422 4.762 4.340 -0.000 0.000 0.292 234 R C -1.526 174.667 176.300 -0.178 0.000 1.008 234 R CA -0.354 55.694 56.100 -0.085 0.000 0.896 234 R CB 1.086 31.285 30.300 -0.169 0.000 1.187 234 R HN -0.080 nan 8.270 nan 0.000 0.440 235 I N 4.660 125.085 120.570 -0.242 0.000 2.404 235 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 235 I C -0.902 174.912 176.117 -0.504 0.000 0.992 235 I CA -0.748 60.397 61.300 -0.259 0.000 1.149 235 I CB 1.460 39.387 38.000 -0.122 0.000 1.315 235 I HN 0.453 nan 8.210 nan 0.000 0.446 236 F N 5.626 125.228 119.950 -0.578 0.000 2.427 236 F HA 0.523 5.050 4.527 -0.000 0.000 0.346 236 F C -0.378 175.079 175.800 -0.573 0.000 1.120 236 F CA -0.463 57.157 58.000 -0.634 0.000 1.033 236 F CB 1.085 39.446 39.000 -1.066 0.000 1.126 236 F HN 0.153 nan 8.300 nan 0.000 0.462 237 F N 2.321 122.084 119.950 -0.312 0.000 2.495 237 F HA 0.677 5.204 4.527 -0.000 0.000 0.327 237 F C -0.471 175.245 175.800 -0.141 0.000 1.103 237 F CA -1.220 56.545 58.000 -0.392 0.000 0.949 237 F CB 1.768 40.119 39.000 -1.081 0.000 1.142 237 F HN -0.005 nan 8.300 nan 0.000 0.457 238 V N 2.883 122.867 119.914 0.117 0.000 2.444 238 V HA 0.852 4.972 4.120 -0.000 0.000 0.294 238 V C -0.366 175.745 176.094 0.029 0.000 1.022 238 V CA -0.711 61.628 62.300 0.065 0.000 0.850 238 V CB 1.275 33.138 31.823 0.066 0.000 0.992 238 V HN 0.920 nan 8.190 nan 0.000 0.426 239 A N 3.947 126.761 122.820 -0.009 0.000 2.413 239 A HA 0.912 5.232 4.320 -0.000 0.000 0.307 239 A C -0.792 176.881 177.584 0.147 0.000 1.087 239 A CA -0.654 51.400 52.037 0.027 0.000 0.750 239 A CB 1.894 20.775 19.000 -0.198 0.000 1.296 239 A HN 0.802 nan 8.150 nan 0.000 0.423 240 E N 1.032 121.390 120.200 0.264 0.000 2.234 240 E HA 0.343 4.692 4.350 -0.000 0.000 0.266 240 E C -0.866 175.890 176.600 0.259 0.000 0.877 240 E CA -0.672 55.874 56.400 0.243 0.000 0.758 240 E CB 1.360 31.130 29.700 0.117 0.000 1.170 240 E HN 0.583 nan 8.360 nan 0.000 0.415 241 K N 4.767 125.243 120.400 0.126 0.000 2.368 241 K HA 0.163 4.483 4.320 -0.000 0.000 0.282 241 K C 0.027 176.571 176.600 -0.093 0.000 1.035 241 K CA -0.193 55.983 56.287 -0.186 0.000 0.973 241 K CB 0.454 32.807 32.500 -0.244 0.000 0.957 241 K HN 0.499 nan 8.250 nan 0.000 0.474 242 I N 0.000 120.497 120.570 -0.121 0.000 2.984 242 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 242 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 242 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 242 I HN 0.000 nan 8.210 nan 0.000 0.494