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 1wuu_1_B DATA FIRST_RESID 2 DATA SEQUENCE AALRQPQVAE LLAEARRAFR EEFGAEPELA VSAPGRVNLI GEHTDYNQGL DATA SEQUENCE VLPXALELXT VLVGSPRKDG LVSLLTTSEG ADEPQRLQFP LPTAQRSLEP DATA SEQUENCE GTPRWANYVK GVIQYYPAAP LPGFSAVVVS SVPLGGGLSS SASLEVATYT DATA SEQUENCE FLQQLCPDSG TIAARAQVCQ QAEHSFAGXP CGIXDQFISL XGQKGHALLI DATA SEQUENCE DCRSLETSLV PLSDPKLAVL ITNSNVRHXL ASSEYPVRRR QCEEVARALG DATA SEQUENCE KESLREVQLE ELEAARDLVS KEGFRRARHV VGEIRRTAQA AAALRRGDYR DATA SEQUENCE AFGRLXVESH RSLRDDYEVS CPELDQLVEA ALAVPGVYGS RXTGGGFGGC DATA SEQUENCE TVTLLEASAA PHAXRHIQEH YGGTATFYLS QAADGAKVLC L 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 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 A N 1.784 124.601 122.820 -0.004 0.000 2.312 3 A HA 0.751 5.071 4.320 -0.000 0.000 0.326 3 A C -0.087 177.514 177.584 0.029 0.000 1.172 3 A CA -0.588 51.465 52.037 0.026 0.000 0.821 3 A CB 0.620 19.637 19.000 0.028 0.000 1.166 3 A HN 1.819 nan 8.150 nan 0.000 0.493 4 L N 1.382 122.607 121.223 0.003 0.000 2.525 4 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 4 L C 1.049 177.959 176.870 0.068 0.000 1.218 4 L CA 1.229 56.067 54.840 -0.004 0.000 0.878 4 L CB 0.158 42.133 42.059 -0.139 0.000 1.127 4 L HN 0.882 nan 8.230 nan 0.000 0.492 5 R N 4.211 124.751 120.500 0.067 0.000 2.265 5 R HA 0.516 4.856 4.340 -0.000 0.000 0.319 5 R C -0.383 175.973 176.300 0.093 0.000 1.006 5 R CA -0.625 55.519 56.100 0.074 0.000 0.880 5 R CB -0.048 30.280 30.300 0.046 0.000 1.077 5 R HN 0.746 nan 8.270 nan 0.000 0.454 6 Q N 3.787 123.648 119.800 0.102 0.000 2.314 6 Q HA 0.283 4.623 4.340 -0.000 0.000 0.257 6 Q C -2.016 174.013 176.000 0.048 0.000 0.975 6 Q CA -1.718 54.139 55.803 0.090 0.000 0.933 6 Q CB 1.149 29.939 28.738 0.087 0.000 1.195 6 Q HN 0.537 nan 8.270 nan 0.000 0.426 7 P HA -0.169 nan 4.420 nan 0.000 0.266 7 P C -0.722 176.586 177.300 0.013 0.000 1.186 7 P CA 0.349 63.462 63.100 0.023 0.000 0.767 7 P CB 0.573 32.283 31.700 0.016 0.000 0.820 8 Q N 0.425 120.231 119.800 0.010 0.000 2.214 8 Q HA 0.198 4.538 4.340 -0.000 0.000 0.251 8 Q C 1.404 177.404 176.000 0.000 0.000 0.936 8 Q CA -0.966 54.840 55.803 0.005 0.000 0.894 8 Q CB 1.272 30.015 28.738 0.007 0.000 1.252 8 Q HN 0.075 nan 8.270 nan 0.000 0.448 9 V N 1.678 121.590 119.914 -0.004 0.000 2.236 9 V HA -0.425 3.695 4.120 -0.000 0.000 0.255 9 V C 2.034 178.125 176.094 -0.005 0.000 1.068 9 V CA 2.580 64.875 62.300 -0.008 0.000 1.044 9 V CB -1.233 30.585 31.823 -0.009 0.000 0.653 9 V HN 1.060 nan 8.190 nan 0.000 0.448 10 A N -0.513 122.306 122.820 -0.002 0.000 1.879 10 A HA -0.435 3.885 4.320 -0.000 0.000 0.234 10 A C 2.081 179.667 177.584 0.003 0.000 1.742 10 A CA 2.937 54.974 52.037 0.001 0.000 0.775 10 A CB -1.068 17.934 19.000 0.003 0.000 0.849 10 A HN 0.687 nan 8.150 nan 0.000 0.487 11 E N -0.685 119.519 120.200 0.005 0.000 2.048 11 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 11 E C 2.123 178.726 176.600 0.005 0.000 1.021 11 E CA 1.584 57.988 56.400 0.007 0.000 0.825 11 E CB -0.425 29.280 29.700 0.009 0.000 0.756 11 E HN 0.669 nan 8.360 nan 0.000 0.454 12 L N 0.411 121.634 121.223 -0.000 0.000 2.012 12 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 12 L C 2.627 179.492 176.870 -0.007 0.000 1.073 12 L CA 0.571 55.407 54.840 -0.006 0.000 0.748 12 L CB -0.546 41.505 42.059 -0.013 0.000 0.891 12 L HN 0.209 nan 8.230 nan 0.000 0.431 13 L N 0.352 121.570 121.223 -0.008 0.000 1.941 13 L HA -0.286 4.054 4.340 -0.000 0.000 0.224 13 L C 2.748 179.621 176.870 0.004 0.000 1.081 13 L CA 2.324 57.159 54.840 -0.008 0.000 0.784 13 L CB -1.290 40.765 42.059 -0.005 0.000 0.894 13 L HN 0.252 nan 8.230 nan 0.000 0.436 14 A N -0.971 121.855 122.820 0.011 0.000 1.894 14 A HA -0.369 3.951 4.320 -0.000 0.000 0.220 14 A C 2.160 179.761 177.584 0.029 0.000 1.237 14 A CA 2.513 54.562 52.037 0.021 0.000 0.660 14 A CB -1.087 17.924 19.000 0.018 0.000 0.835 14 A HN 0.682 nan 8.150 nan 0.000 0.461 15 E N -0.881 119.332 120.200 0.021 0.000 2.086 15 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 15 E C 2.380 179.001 176.600 0.035 0.000 1.012 15 E CA 1.196 57.610 56.400 0.024 0.000 0.812 15 E CB -0.339 29.368 29.700 0.012 0.000 0.743 15 E HN 0.669 nan 8.360 nan 0.000 0.453 16 A N 1.286 124.119 122.820 0.023 0.000 1.851 16 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 16 A C 2.052 179.683 177.584 0.078 0.000 1.195 16 A CA 1.622 53.674 52.037 0.025 0.000 0.622 16 A CB -0.593 18.393 19.000 -0.023 0.000 0.831 16 A HN 0.113 nan 8.150 nan 0.000 0.444 17 R N -1.000 119.542 120.500 0.069 0.000 2.179 17 R HA -0.277 4.063 4.340 -0.000 0.000 0.238 17 R C 2.402 178.801 176.300 0.165 0.000 1.119 17 R CA 2.287 58.459 56.100 0.120 0.000 0.915 17 R CB -0.361 29.987 30.300 0.080 0.000 0.870 17 R HN 0.426 nan 8.270 nan 0.000 0.432 18 R N -0.307 120.255 120.500 0.104 0.000 2.292 18 R HA -0.244 4.096 4.340 -0.000 0.000 0.223 18 R C 2.137 178.503 176.300 0.109 0.000 1.088 18 R CA 2.252 58.404 56.100 0.086 0.000 0.849 18 R CB -1.305 29.028 30.300 0.055 0.000 0.852 18 R HN 0.506 nan 8.270 nan 0.000 0.424 19 A N -0.555 122.329 122.820 0.108 0.000 2.009 19 A HA -0.247 4.072 4.320 -0.000 0.000 0.222 19 A C 2.197 179.905 177.584 0.207 0.000 1.175 19 A CA 1.976 54.086 52.037 0.122 0.000 0.651 19 A CB -0.830 18.234 19.000 0.108 0.000 0.815 19 A HN 0.439 nan 8.150 nan 0.000 0.459 20 F N 0.370 120.386 119.950 0.111 0.000 2.074 20 F HA -0.042 4.485 4.527 -0.000 0.000 0.293 20 F C 2.283 178.199 175.800 0.193 0.000 1.116 20 F CA 1.895 60.007 58.000 0.186 0.000 1.212 20 F CB -0.503 38.544 39.000 0.078 0.000 0.998 20 F HN 0.219 nan 8.300 nan 0.000 0.471 21 R N 1.109 121.652 120.500 0.073 0.000 2.112 21 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 21 R C 2.107 178.358 176.300 -0.082 0.000 1.137 21 R CA 2.273 58.336 56.100 -0.061 0.000 0.944 21 R CB -1.065 29.258 30.300 0.037 0.000 0.857 21 R HN 0.514 nan 8.270 nan 0.000 0.435 22 E N -0.229 119.964 120.200 -0.010 0.000 2.017 22 E HA -0.293 4.057 4.350 -0.000 0.000 0.220 22 E C 1.876 178.434 176.600 -0.069 0.000 1.032 22 E CA 1.965 58.352 56.400 -0.022 0.000 0.888 22 E CB -0.348 29.358 29.700 0.011 0.000 0.801 22 E HN 0.421 nan 8.360 nan 0.000 0.503 23 E N -0.736 119.434 120.200 -0.051 0.000 2.273 23 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 23 E C 1.060 177.411 176.600 -0.415 0.000 1.002 23 E CA 1.184 57.476 56.400 -0.180 0.000 0.828 23 E CB -0.004 29.637 29.700 -0.099 0.000 0.747 23 E HN 0.231 nan 8.360 nan 0.000 0.491 24 F N -2.149 117.600 119.950 -0.334 0.000 2.746 24 F HA 0.330 4.857 4.527 0.000 0.000 0.320 24 F C 1.482 177.088 175.800 -0.323 0.000 1.097 24 F CA 0.206 57.975 58.000 -0.384 0.000 1.195 24 F CB 1.328 39.905 39.000 -0.705 0.000 1.056 24 F HN 0.098 nan 8.300 nan 0.000 0.562 25 G N 1.209 109.925 108.800 -0.141 0.000 2.155 25 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.257 25 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.257 25 G C 0.115 174.953 174.900 -0.104 0.000 0.983 25 G CA 0.247 45.287 45.100 -0.100 0.000 0.676 25 G HN 0.781 nan 8.290 nan 0.000 0.528 26 A N -1.389 121.308 122.820 -0.206 0.000 2.583 26 A HA 0.783 5.103 4.320 -0.000 0.000 0.289 26 A C -0.731 176.805 177.584 -0.080 0.000 1.151 26 A CA -0.437 51.527 52.037 -0.122 0.000 0.695 26 A CB 1.111 20.084 19.000 -0.046 0.000 1.290 26 A HN 0.179 nan 8.150 nan 0.000 0.419 27 E N 1.833 122.092 120.200 0.099 0.000 2.259 27 E HA 0.479 4.829 4.350 -0.000 0.000 0.281 27 E C -2.341 174.479 176.600 0.367 0.000 1.037 27 E CA -1.959 54.571 56.400 0.217 0.000 0.854 27 E CB 0.610 30.383 29.700 0.121 0.000 1.051 27 E HN 0.341 nan 8.360 nan 0.000 0.409 28 P HA 0.022 nan 4.420 nan 0.000 0.266 28 P C 0.170 177.491 177.300 0.035 0.000 1.195 28 P CA 0.228 63.406 63.100 0.130 0.000 0.768 28 P CB 0.877 32.467 31.700 -0.182 0.000 0.838 29 E N 1.336 121.519 120.200 -0.029 0.000 2.127 29 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 29 E C 0.149 176.711 176.600 -0.064 0.000 0.964 29 E CA 0.472 56.856 56.400 -0.028 0.000 0.832 29 E CB 0.140 29.823 29.700 -0.029 0.000 0.790 29 E HN 0.391 nan 8.360 nan 0.000 0.465 30 L N 0.093 121.265 121.223 -0.086 0.000 2.354 30 L HA 0.768 5.108 4.340 -0.000 0.000 0.269 30 L C -0.760 176.091 176.870 -0.030 0.000 1.005 30 L CA -1.160 53.644 54.840 -0.060 0.000 0.819 30 L CB 2.097 44.086 42.059 -0.118 0.000 1.311 30 L HN -0.098 nan 8.230 nan 0.000 0.423 31 A N 1.937 124.743 122.820 -0.023 0.000 2.520 31 A HA 0.889 5.209 4.320 -0.000 0.000 0.298 31 A C -1.070 176.508 177.584 -0.010 0.000 1.051 31 A CA -0.585 51.434 52.037 -0.030 0.000 0.690 31 A CB 2.181 21.153 19.000 -0.047 0.000 1.281 31 A HN 0.790 nan 8.150 nan 0.000 0.402 32 V N -0.581 119.328 119.914 -0.008 0.000 3.077 32 V HA 0.941 5.061 4.120 -0.000 0.000 0.299 32 V C -0.545 175.540 176.094 -0.016 0.000 1.276 32 V CA 0.068 62.367 62.300 -0.002 0.000 0.993 32 V CB 1.294 33.134 31.823 0.028 0.000 1.076 32 V HN 2.012 nan 8.190 nan 0.000 0.434 33 S N 2.412 118.104 115.700 -0.012 0.000 2.542 33 S HA 0.985 5.455 4.470 -0.000 0.000 0.293 33 S C -0.409 174.186 174.600 -0.009 0.000 1.089 33 S CA -0.174 58.016 58.200 -0.018 0.000 0.961 33 S CB 1.911 65.098 63.200 -0.022 0.000 1.062 33 S HN 2.615 nan 8.310 nan 0.000 0.483 34 A N 3.267 126.079 122.820 -0.013 0.000 2.375 34 A HA 0.810 5.130 4.320 -0.000 0.000 0.295 34 A C -2.997 174.574 177.584 -0.022 0.000 1.066 34 A CA -1.853 50.178 52.037 -0.010 0.000 0.722 34 A CB 1.101 20.102 19.000 0.002 0.000 1.206 34 A HN 0.665 nan 8.150 nan 0.000 0.435 35 P HA 0.365 nan 4.420 nan 0.000 0.274 35 P C 0.608 177.885 177.300 -0.038 0.000 1.256 35 P CA 0.218 63.298 63.100 -0.033 0.000 0.795 35 P CB 0.969 32.655 31.700 -0.025 0.000 1.038 36 G N 0.495 109.262 108.800 -0.055 0.000 2.543 36 G HA2 0.679 4.639 3.960 -0.000 0.000 0.267 36 G HA3 0.679 4.639 3.960 -0.000 0.000 0.267 36 G C -0.645 174.227 174.900 -0.046 0.000 1.406 36 G CA -0.665 44.399 45.100 -0.060 0.000 1.048 36 G HN 0.758 nan 8.290 nan 0.000 0.548 37 R N -2.586 117.888 120.500 -0.045 0.000 2.604 37 R HA 0.573 4.913 4.340 -0.000 0.000 0.261 37 R C -2.122 174.166 176.300 -0.021 0.000 1.080 37 R CA -0.781 55.304 56.100 -0.025 0.000 0.917 37 R CB 1.285 31.585 30.300 -0.000 0.000 1.252 37 R HN 0.666 nan 8.270 nan 0.000 0.456 38 V N 2.677 122.584 119.914 -0.012 0.000 2.459 38 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 38 V C -0.703 175.402 176.094 0.018 0.000 1.029 38 V CA -0.819 61.483 62.300 0.003 0.000 0.874 38 V CB 1.677 33.503 31.823 0.004 0.000 0.985 38 V HN 0.884 nan 8.190 nan 0.000 0.438 39 N N 5.471 124.186 118.700 0.025 0.000 2.426 39 N HA 0.290 5.030 4.740 -0.000 0.000 0.257 39 N C 0.873 176.416 175.510 0.056 0.000 1.002 39 N CA -0.595 52.475 53.050 0.033 0.000 0.942 39 N CB 1.249 39.748 38.487 0.019 0.000 1.112 39 N HN 0.730 nan 8.380 nan 0.000 0.499 40 L N 3.720 124.993 121.223 0.082 0.000 2.131 40 L HA 0.134 4.474 4.340 -0.000 0.000 0.210 40 L C 1.040 177.994 176.870 0.141 0.000 1.092 40 L CA 1.081 56.011 54.840 0.150 0.000 0.759 40 L CB -0.130 42.068 42.059 0.230 0.000 0.903 40 L HN 0.658 nan 8.230 nan 0.000 0.435 41 I N -2.613 118.003 120.570 0.078 0.000 2.909 41 I HA 0.376 4.546 4.170 -0.000 0.000 0.306 41 I C -0.969 175.138 176.117 -0.017 0.000 1.623 41 I CA -0.133 61.175 61.300 0.013 0.000 0.936 41 I CB 1.917 39.885 38.000 -0.052 0.000 1.350 41 I HN 0.016 nan 8.210 nan 0.000 0.590 42 G N 3.241 112.012 108.800 -0.047 0.000 2.520 42 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.264 42 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.264 42 G C -0.784 174.074 174.900 -0.071 0.000 1.140 42 G CA -0.004 45.050 45.100 -0.078 0.000 1.012 42 G HN 0.691 nan 8.290 nan 0.000 0.511 43 E N 0.342 120.525 120.200 -0.028 0.000 2.259 43 E HA 0.595 4.945 4.350 -0.000 0.000 0.281 43 E C 1.224 177.838 176.600 0.022 0.000 1.027 43 E CA -0.295 56.102 56.400 -0.005 0.000 0.838 43 E CB 0.248 29.986 29.700 0.063 0.000 1.066 43 E HN 0.403 nan 8.360 nan 0.000 0.401 44 H N 1.467 120.442 119.070 -0.158 0.000 2.992 44 H HA -0.166 4.390 4.556 -0.000 0.000 0.266 44 H C 0.609 175.623 175.328 -0.522 0.000 1.200 44 H CA 1.387 57.241 56.048 -0.325 0.000 1.135 44 H CB -1.581 27.810 29.762 -0.618 0.000 1.282 44 H HN 0.601 nan 8.280 nan 0.000 0.351 45 T N -3.200 111.153 114.554 -0.335 0.000 3.001 45 T HA -0.017 4.333 4.350 -0.000 0.000 0.251 45 T C 1.587 176.082 174.700 -0.340 0.000 1.040 45 T CA 0.537 62.434 62.100 -0.339 0.000 0.985 45 T CB 0.351 69.078 68.868 -0.234 0.000 1.011 45 T HN 0.280 nan 8.240 nan 0.000 0.509 46 D N 2.806 123.023 120.400 -0.304 0.000 2.097 46 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 46 D C 1.409 177.655 176.300 -0.090 0.000 0.989 46 D CA 1.246 55.161 54.000 -0.141 0.000 0.827 46 D CB -1.162 39.637 40.800 -0.002 0.000 0.966 46 D HN 0.739 nan 8.370 nan 0.000 0.456 47 Y N -1.189 119.142 120.300 0.053 0.000 2.740 47 Y HA 0.514 5.064 4.550 -0.000 0.000 0.356 47 Y C 0.188 176.125 175.900 0.061 0.000 1.101 47 Y CA -0.805 57.343 58.100 0.080 0.000 1.477 47 Y CB -0.591 37.951 38.460 0.137 0.000 1.296 47 Y HN -0.185 nan 8.280 nan 0.000 0.507 48 N N 0.855 119.459 118.700 -0.160 0.000 2.081 48 N HA -0.017 4.723 4.740 -0.000 0.000 0.230 48 N C -0.542 174.922 175.510 -0.077 0.000 1.351 48 N CA 0.252 53.242 53.050 -0.101 0.000 0.840 48 N CB 0.285 38.656 38.487 -0.192 0.000 1.189 48 N HN 0.524 nan 8.380 nan 0.000 0.503 49 Q N -0.341 119.416 119.800 -0.071 0.000 2.463 49 Q HA -0.153 4.187 4.340 -0.000 0.000 0.299 49 Q C 0.627 176.576 176.000 -0.086 0.000 1.353 49 Q CA 0.840 56.606 55.803 -0.062 0.000 0.828 49 Q CB -2.103 26.615 28.738 -0.034 0.000 1.157 49 Q HN 0.383 nan 8.270 nan 0.000 0.436 50 G N 0.078 108.807 108.800 -0.118 0.000 2.666 50 G HA2 0.701 4.661 3.960 -0.000 0.000 0.207 50 G HA3 0.701 4.661 3.960 -0.000 0.000 0.207 50 G C -0.311 174.520 174.900 -0.115 0.000 1.481 50 G CA -0.804 44.222 45.100 -0.124 0.000 1.071 50 G HN 0.136 nan 8.290 nan 0.000 0.572 51 L N -0.065 121.088 121.223 -0.116 0.000 2.386 51 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 51 L C -0.277 176.535 176.870 -0.097 0.000 0.993 51 L CA -1.024 53.755 54.840 -0.101 0.000 0.819 51 L CB 2.230 44.238 42.059 -0.086 0.000 1.294 51 L HN 0.465 nan 8.230 nan 0.000 0.414 52 V N 0.895 120.760 119.914 -0.083 0.000 3.074 52 V HA 0.659 4.779 4.120 -0.000 0.000 0.314 52 V C -1.127 174.951 176.094 -0.027 0.000 1.117 52 V CA -0.873 61.392 62.300 -0.059 0.000 1.014 52 V CB 2.459 34.246 31.823 -0.060 0.000 1.057 52 V HN 0.593 nan 8.190 nan 0.000 0.438 53 L N 3.982 125.208 121.223 0.005 0.000 2.488 53 L HA 0.723 5.063 4.340 -0.000 0.000 0.250 53 L C -2.709 174.193 176.870 0.052 0.000 1.280 53 L CA -1.244 53.622 54.840 0.044 0.000 0.929 53 L CB 1.345 43.463 42.059 0.098 0.000 1.200 53 L HN 0.651 nan 8.230 nan 0.000 0.495 57 L N 0.535 121.739 121.223 -0.031 0.000 2.365 57 L HA 0.509 4.849 4.340 -0.000 0.000 0.267 57 L C 1.126 177.966 176.870 -0.050 0.000 1.033 57 L CA -0.605 54.204 54.840 -0.053 0.000 0.802 57 L CB 1.375 43.376 42.059 -0.096 0.000 1.267 57 L HN 0.956 nan 8.230 nan 0.000 0.457 58 E N 0.922 121.090 120.200 -0.053 0.000 2.489 58 E HA 0.140 4.490 4.350 -0.000 0.000 0.193 58 E C -0.176 176.389 176.600 -0.058 0.000 1.057 58 E CA 0.049 56.425 56.400 -0.040 0.000 0.866 58 E CB 0.211 29.899 29.700 -0.020 0.000 0.916 58 E HN 0.389 nan 8.360 nan 0.000 0.500 62 V N 3.209 123.091 119.914 -0.053 0.000 2.628 62 V HA 0.773 4.893 4.120 -0.000 0.000 0.306 62 V C -0.687 175.353 176.094 -0.090 0.000 1.045 62 V CA -0.783 61.482 62.300 -0.059 0.000 0.905 62 V CB 1.920 33.714 31.823 -0.048 0.000 0.997 62 V HN 0.787 nan 8.190 nan 0.000 0.436 63 L N 5.561 126.717 121.223 -0.113 0.000 2.446 63 L HA 0.687 5.027 4.340 -0.000 0.000 0.268 63 L C -0.811 175.926 176.870 -0.221 0.000 0.975 63 L CA -0.480 54.236 54.840 -0.206 0.000 0.848 63 L CB 1.816 43.718 42.059 -0.262 0.000 1.225 63 L HN 0.598 nan 8.230 nan 0.000 0.410 64 V N 1.721 121.467 119.914 -0.279 0.000 2.409 64 V HA 1.075 5.195 4.120 -0.000 0.000 0.291 64 V C -0.019 175.711 176.094 -0.605 0.000 1.020 64 V CA 0.243 62.353 62.300 -0.317 0.000 0.848 64 V CB 0.826 32.510 31.823 -0.232 0.000 0.990 64 V HN 0.743 nan 8.190 nan 0.000 0.430 65 G N 3.040 111.532 108.800 -0.513 0.000 2.782 65 G HA2 0.816 4.776 3.960 -0.000 0.000 0.304 65 G HA3 0.816 4.776 3.960 -0.000 0.000 0.304 65 G C -1.101 173.626 174.900 -0.288 0.000 1.315 65 G CA -0.463 44.252 45.100 -0.641 0.000 0.791 65 G HN 1.033 nan 8.290 nan 0.000 0.519 66 S N 0.130 115.783 115.700 -0.079 0.000 2.565 66 S HA 0.718 5.188 4.470 -0.000 0.000 0.269 66 S C -3.042 171.628 174.600 0.117 0.000 1.153 66 S CA -0.631 57.582 58.200 0.022 0.000 0.835 66 S CB 2.624 65.866 63.200 0.069 0.000 1.122 66 S HN 0.523 nan 8.310 nan 0.000 0.462 67 P HA 0.504 nan 4.420 nan 0.000 0.274 67 P C -1.118 176.233 177.300 0.084 0.000 1.256 67 P CA -0.520 62.621 63.100 0.069 0.000 0.795 67 P CB 0.422 32.117 31.700 -0.008 0.000 1.038 68 R N 0.627 121.171 120.500 0.072 0.000 2.521 68 R HA 0.209 4.549 4.340 -0.000 0.000 0.295 68 R C 0.779 177.092 176.300 0.022 0.000 1.183 68 R CA -0.471 55.658 56.100 0.048 0.000 0.957 68 R CB 0.936 31.258 30.300 0.037 0.000 1.171 68 R HN 0.192 nan 8.270 nan 0.000 0.494 69 K N 0.755 121.167 120.400 0.020 0.000 2.211 69 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 69 K C 0.862 177.464 176.600 0.004 0.000 1.047 69 K CA 1.303 57.596 56.287 0.010 0.000 0.935 69 K CB 0.110 32.617 32.500 0.011 0.000 0.728 69 K HN 0.501 nan 8.250 nan 0.000 0.452 70 D N -0.467 119.938 120.400 0.008 0.000 2.191 70 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 70 D C 1.338 177.627 176.300 -0.018 0.000 1.003 70 D CA 1.786 55.786 54.000 0.000 0.000 0.867 70 D CB -0.205 40.606 40.800 0.018 0.000 0.926 70 D HN 0.438 nan 8.370 nan 0.000 0.450 71 G N -0.657 108.126 108.800 -0.028 0.000 2.157 71 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 71 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 71 G C 0.231 175.078 174.900 -0.088 0.000 0.982 71 G CA 0.487 45.561 45.100 -0.044 0.000 0.650 71 G HN 0.352 nan 8.290 nan 0.000 0.527 72 L N -1.129 120.019 121.223 -0.124 0.000 2.211 72 L HA 0.892 5.232 4.340 -0.000 0.000 0.259 72 L C 0.046 176.681 176.870 -0.392 0.000 1.031 72 L CA -1.624 53.081 54.840 -0.226 0.000 0.877 72 L CB 1.919 43.868 42.059 -0.184 0.000 1.457 72 L HN -0.107 nan 8.230 nan 0.000 0.466 73 V N 0.409 119.930 119.914 -0.656 0.000 2.409 73 V HA 0.454 4.574 4.120 -0.000 0.000 0.290 73 V C -0.548 175.088 176.094 -0.764 0.000 1.017 73 V CA -0.419 61.307 62.300 -0.958 0.000 0.841 73 V CB 1.316 32.300 31.823 -1.397 0.000 1.003 73 V HN 0.789 nan 8.190 nan 0.000 0.426 74 S N 6.230 121.737 115.700 -0.322 0.000 2.561 74 S HA 0.919 5.389 4.470 -0.000 0.000 0.303 74 S C -0.911 173.834 174.600 0.242 0.000 1.110 74 S CA -0.676 57.525 58.200 0.002 0.000 1.034 74 S CB 1.573 64.867 63.200 0.156 0.000 1.010 74 S HN 0.484 nan 8.310 nan 0.000 0.482 75 L N 1.809 123.203 121.223 0.285 0.000 2.183 75 L HA 0.952 5.292 4.340 -0.000 0.000 0.253 75 L C -1.135 175.991 176.870 0.427 0.000 1.048 75 L CA -1.412 53.664 54.840 0.393 0.000 0.890 75 L CB 1.478 43.782 42.059 0.408 0.000 1.476 75 L HN 0.751 nan 8.230 nan 0.000 0.455 76 L N -0.818 120.649 121.223 0.407 0.000 2.666 76 L HA 0.589 4.929 4.340 -0.000 0.000 0.259 76 L C -1.300 175.625 176.870 0.092 0.000 0.919 76 L CA 0.225 55.238 54.840 0.288 0.000 0.927 76 L CB 2.201 44.398 42.059 0.231 0.000 1.423 76 L HN 0.606 nan 8.230 nan 0.000 0.426 77 T N 2.377 116.837 114.554 -0.157 0.000 2.902 77 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 77 T C 0.796 175.367 174.700 -0.215 0.000 1.009 77 T CA 0.034 61.920 62.100 -0.357 0.000 1.051 77 T CB 1.650 69.986 68.868 -0.886 0.000 0.999 77 T HN 0.757 nan 8.240 nan 0.000 0.474 78 T N 0.987 115.445 114.554 -0.161 0.000 3.067 78 T HA 0.086 4.436 4.350 -0.000 0.000 0.257 78 T C 1.124 175.754 174.700 -0.117 0.000 1.105 78 T CA 0.201 62.242 62.100 -0.099 0.000 1.104 78 T CB 0.232 69.066 68.868 -0.057 0.000 0.925 78 T HN 0.420 nan 8.240 nan 0.000 0.498 79 S N 1.361 116.957 115.700 -0.173 0.000 2.505 79 S HA 0.132 4.602 4.470 -0.000 0.000 0.276 79 S C 1.038 175.556 174.600 -0.137 0.000 1.274 79 S CA -0.330 57.783 58.200 -0.144 0.000 1.053 79 S CB 1.015 64.132 63.200 -0.139 0.000 0.919 79 S HN 0.366 nan 8.310 nan 0.000 0.490 80 E N 2.838 122.991 120.200 -0.079 0.000 2.216 80 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 80 E C 1.901 178.475 176.600 -0.043 0.000 0.988 80 E CA 0.498 56.866 56.400 -0.054 0.000 0.834 80 E CB -0.055 29.628 29.700 -0.029 0.000 0.772 80 E HN 0.807 nan 8.360 nan 0.000 0.479 81 G N 0.517 109.291 108.800 -0.043 0.000 2.882 81 G HA2 0.107 4.067 3.960 -0.000 0.000 0.206 81 G HA3 0.107 4.067 3.960 -0.000 0.000 0.206 81 G C 0.431 175.319 174.900 -0.020 0.000 1.155 81 G CA 0.408 45.495 45.100 -0.020 0.000 0.800 81 G HN 0.252 nan 8.290 nan 0.000 0.524 82 A N -0.155 122.626 122.820 -0.065 0.000 2.246 82 A HA 0.521 4.841 4.320 -0.000 0.000 0.291 82 A C -0.219 177.383 177.584 0.029 0.000 1.103 82 A CA -0.496 51.495 52.037 -0.078 0.000 0.844 82 A CB 0.463 19.260 19.000 -0.338 0.000 1.136 82 A HN 0.144 nan 8.150 nan 0.000 0.500 83 D N 0.249 120.749 120.400 0.166 0.000 2.424 83 D HA 0.241 4.881 4.640 -0.000 0.000 0.244 83 D C -0.255 176.238 176.300 0.322 0.000 1.134 83 D CA 0.621 54.816 54.000 0.326 0.000 0.881 83 D CB 0.486 41.641 40.800 0.592 0.000 1.191 83 D HN 0.434 nan 8.370 nan 0.000 0.445 84 E N 2.954 123.280 120.200 0.210 0.000 2.167 84 E HA 0.283 4.633 4.350 -0.000 0.000 0.284 84 E C -1.999 174.708 176.600 0.179 0.000 1.016 84 E CA -1.724 54.780 56.400 0.173 0.000 0.817 84 E CB 1.048 30.809 29.700 0.102 0.000 1.080 84 E HN 0.316 nan 8.360 nan 0.000 0.397 85 P HA 0.101 nan 4.420 nan 0.000 0.279 85 P C -0.277 177.279 177.300 0.427 0.000 1.252 85 P CA -0.251 62.986 63.100 0.229 0.000 0.811 85 P CB 0.967 32.770 31.700 0.171 0.000 1.035 86 Q N -0.054 119.913 119.800 0.278 0.000 2.451 86 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 86 Q C 0.188 176.394 176.000 0.344 0.000 0.947 86 Q CA 0.618 56.554 55.803 0.221 0.000 0.937 86 Q CB 0.232 28.994 28.738 0.041 0.000 1.025 86 Q HN 0.363 nan 8.270 nan 0.000 0.511 87 R N 0.519 121.216 120.500 0.329 0.000 2.534 87 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 87 R C -1.170 175.284 176.300 0.256 0.000 0.961 87 R CA -0.380 55.888 56.100 0.280 0.000 0.871 87 R CB 1.760 32.142 30.300 0.138 0.000 1.170 87 R HN 0.000 nan 8.270 nan 0.000 0.446 88 L N 3.848 125.225 121.223 0.257 0.000 2.573 88 L HA 0.291 4.631 4.340 -0.000 0.000 0.260 88 L C -1.262 175.737 176.870 0.215 0.000 0.997 88 L CA -0.649 54.293 54.840 0.169 0.000 0.890 88 L CB 1.691 43.746 42.059 -0.006 0.000 1.179 88 L HN 0.674 nan 8.230 nan 0.000 0.439 89 Q N 3.714 123.602 119.800 0.147 0.000 2.260 89 Q HA 0.757 5.097 4.340 -0.000 0.000 0.242 89 Q C -0.828 175.280 176.000 0.181 0.000 0.932 89 Q CA -0.063 55.777 55.803 0.061 0.000 0.891 89 Q CB 1.648 30.396 28.738 0.016 0.000 1.222 89 Q HN 0.439 nan 8.270 nan 0.000 0.453 90 F N -2.917 116.997 119.950 -0.060 0.000 2.829 90 F HA 0.625 5.152 4.527 -0.000 0.000 0.319 90 F C -3.178 172.575 175.800 -0.078 0.000 1.153 90 F CA -2.529 55.429 58.000 -0.071 0.000 0.912 90 F CB 0.461 39.407 39.000 -0.089 0.000 1.292 90 F HN 0.245 nan 8.300 nan 0.000 0.447 91 P HA 0.363 nan 4.420 nan 0.000 0.293 91 P C -0.519 176.824 177.300 0.073 0.000 1.300 91 P CA -0.189 62.926 63.100 0.025 0.000 0.792 91 P CB 1.476 33.200 31.700 0.041 0.000 0.925 92 L N 6.632 127.825 121.223 -0.050 0.000 2.640 92 L HA -0.010 4.330 4.340 -0.000 0.000 0.300 92 L C -1.825 175.071 176.870 0.043 0.000 1.259 92 L CA 0.077 54.908 54.840 -0.016 0.000 0.879 92 L CB -0.787 41.237 42.059 -0.058 0.000 1.125 92 L HN 0.359 nan 8.230 nan 0.000 0.507 93 P HA 0.334 nan 4.420 nan 0.000 0.274 93 P C -0.970 176.348 177.300 0.028 0.000 1.246 93 P CA -0.339 62.785 63.100 0.040 0.000 0.795 93 P CB 0.920 32.635 31.700 0.025 0.000 1.006 94 T N -1.306 113.264 114.554 0.027 0.000 2.645 94 T HA 0.489 4.839 4.350 -0.000 0.000 0.300 94 T C 1.128 175.843 174.700 0.025 0.000 1.210 94 T CA 0.032 62.147 62.100 0.024 0.000 1.034 94 T CB 0.573 69.452 68.868 0.019 0.000 1.537 94 T HN 0.230 nan 8.240 nan 0.000 0.492 95 A N 0.382 123.216 122.820 0.023 0.000 1.841 95 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 95 A C 2.574 180.172 177.584 0.022 0.000 1.199 95 A CA 2.842 54.893 52.037 0.023 0.000 0.621 95 A CB -1.704 17.308 19.000 0.020 0.000 0.835 95 A HN 0.943 nan 8.150 nan 0.000 0.445 96 Q N -0.416 119.395 119.800 0.018 0.000 2.123 96 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 96 Q C 1.675 177.685 176.000 0.017 0.000 0.966 96 Q CA 1.605 57.417 55.803 0.016 0.000 0.845 96 Q CB -0.518 28.227 28.738 0.013 0.000 0.907 96 Q HN 0.827 nan 8.270 nan 0.000 0.439 97 R N 0.475 120.987 120.500 0.020 0.000 2.234 97 R HA 0.472 4.812 4.340 -0.000 0.000 0.324 97 R C -1.230 175.087 176.300 0.027 0.000 1.054 97 R CA 0.139 56.253 56.100 0.023 0.000 0.912 97 R CB 0.907 31.223 30.300 0.025 0.000 1.030 97 R HN 0.198 nan 8.270 nan 0.000 0.455 98 S N 5.578 121.295 115.700 0.028 0.000 2.596 98 S HA 0.333 4.803 4.470 -0.000 0.000 0.318 98 S C -0.119 174.511 174.600 0.051 0.000 1.097 98 S CA -0.750 57.473 58.200 0.039 0.000 1.080 98 S CB 0.729 63.953 63.200 0.041 0.000 0.991 98 S HN 0.577 nan 8.310 nan 0.000 0.471 99 L N 3.635 124.893 121.223 0.058 0.000 2.640 99 L HA -0.090 4.250 4.340 -0.000 0.000 0.300 99 L C 0.079 177.038 176.870 0.148 0.000 1.259 99 L CA 0.763 55.635 54.840 0.053 0.000 0.879 99 L CB -0.040 41.983 42.059 -0.060 0.000 1.125 99 L HN 0.647 nan 8.230 nan 0.000 0.507 100 E N 3.519 123.749 120.200 0.050 0.000 2.267 100 E HA 0.312 4.662 4.350 -0.000 0.000 0.248 100 E C -2.437 174.162 176.600 -0.002 0.000 0.899 100 E CA -1.968 54.446 56.400 0.024 0.000 0.764 100 E CB 0.728 30.411 29.700 -0.028 0.000 1.227 100 E HN 0.282 nan 8.360 nan 0.000 0.421 101 P HA 0.052 nan 4.420 nan 0.000 0.259 101 P C -0.007 177.254 177.300 -0.065 0.000 1.211 101 P CA 0.216 63.346 63.100 0.050 0.000 0.810 101 P CB 1.183 32.949 31.700 0.111 0.000 0.815 102 G N 2.316 111.048 108.800 -0.114 0.000 2.449 102 G HA2 0.347 4.307 3.960 -0.000 0.000 0.192 102 G HA3 0.347 4.307 3.960 -0.000 0.000 0.192 102 G C -0.654 174.175 174.900 -0.120 0.000 1.776 102 G CA 0.061 45.097 45.100 -0.107 0.000 0.699 102 G HN 0.444 nan 8.290 nan 0.000 0.745 103 T N 1.891 116.358 114.554 -0.144 0.000 2.932 103 T HA 0.568 4.918 4.350 -0.000 0.000 0.318 103 T C -2.920 171.663 174.700 -0.196 0.000 1.265 103 T CA -0.460 61.558 62.100 -0.137 0.000 1.036 103 T CB 2.612 71.438 68.868 -0.069 0.000 1.209 103 T HN 0.162 nan 8.240 nan 0.000 0.484 104 P HA 0.292 nan 4.420 nan 0.000 0.272 104 P C 0.613 177.751 177.300 -0.270 0.000 1.230 104 P CA -0.437 62.553 63.100 -0.184 0.000 0.788 104 P CB 0.863 32.493 31.700 -0.116 0.000 0.949 105 R N 1.068 121.520 120.500 -0.081 0.000 2.152 105 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 105 R C 2.198 178.493 176.300 -0.008 0.000 1.117 105 R CA 1.499 57.562 56.100 -0.062 0.000 0.981 105 R CB -0.548 29.769 30.300 0.028 0.000 0.870 105 R HN 0.711 nan 8.270 nan 0.000 0.451 106 W N 1.143 122.500 121.300 0.095 0.000 2.392 106 W HA 0.031 4.691 4.660 -0.000 0.000 0.279 106 W C 1.431 178.077 176.519 0.213 0.000 1.225 106 W CA 0.663 58.142 57.345 0.224 0.000 1.233 106 W CB -0.348 29.211 29.460 0.165 0.000 1.122 106 W HN 0.013 nan 8.180 nan 0.000 0.561 107 A N 1.939 124.347 122.820 -0.686 0.000 1.968 107 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 107 A C 1.819 179.193 177.584 -0.350 0.000 1.169 107 A CA 1.540 53.105 52.037 -0.788 0.000 0.638 107 A CB -0.932 17.494 19.000 -0.957 0.000 0.812 107 A HN 0.271 nan 8.150 nan 0.000 0.446 108 N N -0.361 118.145 118.700 -0.322 0.000 2.060 108 N HA -0.230 4.510 4.740 -0.000 0.000 0.195 108 N C 1.419 176.769 175.510 -0.267 0.000 1.028 108 N CA 2.012 54.883 53.050 -0.297 0.000 0.861 108 N CB -0.751 37.520 38.487 -0.361 0.000 1.029 108 N HN 0.712 nan 8.380 nan 0.000 0.428 109 Y N 0.744 121.064 120.300 0.032 0.000 2.097 109 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 109 Y C 2.500 178.419 175.900 0.033 0.000 1.152 109 Y CA 1.110 59.254 58.100 0.074 0.000 1.136 109 Y CB -0.662 37.877 38.460 0.131 0.000 0.975 109 Y HN -0.131 nan 8.280 nan 0.000 0.498 110 V N 0.357 120.390 119.914 0.198 0.000 2.295 110 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 110 V C 2.066 178.162 176.094 0.003 0.000 1.049 110 V CA 2.064 64.458 62.300 0.157 0.000 1.024 110 V CB -0.793 31.168 31.823 0.229 0.000 0.648 110 V HN 0.380 nan 8.190 nan 0.000 0.447 111 K N 0.801 121.086 120.400 -0.192 0.000 2.032 111 K HA -0.234 4.086 4.320 -0.000 0.000 0.218 111 K C 2.311 178.518 176.600 -0.656 0.000 1.054 111 K CA 1.954 57.984 56.287 -0.428 0.000 0.941 111 K CB -1.116 31.022 32.500 -0.604 0.000 0.720 111 K HN 0.538 nan 8.250 nan 0.000 0.449 112 G N 1.499 109.759 108.800 -0.901 0.000 2.586 112 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 112 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 112 G C 1.625 176.455 174.900 -0.118 0.000 1.216 112 G CA 1.665 46.301 45.100 -0.772 0.000 0.786 112 G HN 0.174 nan 8.290 nan 0.000 0.583 113 V N 0.989 120.960 119.914 0.095 0.000 2.546 113 V HA -0.203 3.917 4.120 -0.000 0.000 0.254 113 V C 2.643 178.869 176.094 0.220 0.000 1.076 113 V CA 1.627 64.089 62.300 0.269 0.000 1.087 113 V CB -0.477 31.518 31.823 0.288 0.000 0.674 113 V HN 0.415 nan 8.190 nan 0.000 0.470 114 I N -0.683 119.923 120.570 0.059 0.000 2.201 114 I HA -0.198 3.972 4.170 -0.000 0.000 0.233 114 I C 2.581 178.686 176.117 -0.020 0.000 1.067 114 I CA 1.345 62.685 61.300 0.067 0.000 1.354 114 I CB -0.527 37.520 38.000 0.079 0.000 1.108 114 I HN 0.208 nan 8.210 nan 0.000 0.411 115 Q N 0.409 120.053 119.800 -0.260 0.000 2.340 115 Q HA -0.272 4.068 4.340 -0.000 0.000 0.215 115 Q C 1.525 177.274 176.000 -0.419 0.000 0.998 115 Q CA 2.288 57.835 55.803 -0.426 0.000 0.921 115 Q CB -0.319 27.919 28.738 -0.833 0.000 0.926 115 Q HN 0.672 nan 8.270 nan 0.000 0.426 116 Y N -3.342 117.040 120.300 0.136 0.000 2.498 116 Y HA 0.135 4.685 4.550 -0.000 0.000 0.259 116 Y C -0.013 176.004 175.900 0.194 0.000 1.086 116 Y CA -0.609 57.592 58.100 0.168 0.000 1.287 116 Y CB 0.093 38.660 38.460 0.179 0.000 1.146 116 Y HN -0.049 nan 8.280 nan 0.000 0.523 117 Y N 5.631 126.052 120.300 0.202 0.000 3.036 117 Y HA -0.136 4.414 4.550 -0.000 0.000 0.354 117 Y C -1.441 174.536 175.900 0.128 0.000 1.267 117 Y CA -1.983 56.193 58.100 0.127 0.000 1.606 117 Y CB 0.638 39.087 38.460 -0.018 0.000 1.164 117 Y HN 0.036 nan 8.280 nan 0.000 0.587 118 P HA -0.025 nan 4.420 nan 0.000 0.217 118 P C -0.118 177.015 177.300 -0.279 0.000 1.151 118 P CA 1.589 64.539 63.100 -0.250 0.000 0.828 118 P CB -0.012 31.539 31.700 -0.249 0.000 0.788 119 A N -0.187 122.284 122.820 -0.581 0.000 2.257 119 A HA 0.653 4.973 4.320 -0.000 0.000 0.289 119 A C 0.066 177.681 177.584 0.052 0.000 1.095 119 A CA 0.247 52.147 52.037 -0.229 0.000 0.836 119 A CB 0.209 19.088 19.000 -0.201 0.000 1.111 119 A HN 0.341 nan 8.150 nan 0.000 0.497 120 A N 0.130 122.993 122.820 0.072 0.000 2.597 120 A HA 0.722 5.042 4.320 -0.000 0.000 0.292 120 A C -3.152 174.463 177.584 0.052 0.000 1.057 120 A CA -0.962 51.126 52.037 0.085 0.000 0.674 120 A CB 0.289 19.326 19.000 0.062 0.000 1.278 120 A HN 0.643 nan 8.150 nan 0.000 0.416 121 P HA 0.677 nan 4.420 nan 0.000 0.287 121 P C -1.365 175.965 177.300 0.049 0.000 1.270 121 P CA -0.441 62.687 63.100 0.046 0.000 0.844 121 P CB 0.809 32.525 31.700 0.026 0.000 1.068 122 L N 4.462 125.719 121.223 0.057 0.000 2.265 122 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 122 L C -1.800 175.086 176.870 0.028 0.000 1.033 122 L CA -1.889 52.977 54.840 0.044 0.000 0.814 122 L CB 0.314 42.419 42.059 0.077 0.000 1.203 122 L HN 0.317 nan 8.230 nan 0.000 0.423 123 P HA 0.276 nan 4.420 nan 0.000 0.310 123 P C -0.174 177.143 177.300 0.028 0.000 1.309 123 P CA -0.407 62.704 63.100 0.019 0.000 0.753 123 P CB 0.251 31.958 31.700 0.011 0.000 1.491 124 G N -1.929 106.884 108.800 0.021 0.000 2.601 124 G HA2 0.702 4.662 3.960 -0.000 0.000 0.317 124 G HA3 0.702 4.662 3.960 -0.000 0.000 0.317 124 G C -1.479 173.472 174.900 0.084 0.000 1.246 124 G CA -0.642 44.425 45.100 -0.055 0.000 1.012 124 G HN 0.518 nan 8.290 nan 0.000 0.494 125 F N -2.228 117.709 119.950 -0.022 0.000 2.725 125 F HA 0.676 5.203 4.527 -0.000 0.000 0.309 125 F C -0.874 174.914 175.800 -0.019 0.000 1.132 125 F CA -1.497 56.518 58.000 0.025 0.000 0.957 125 F CB 1.097 40.215 39.000 0.197 0.000 1.286 125 F HN 0.394 nan 8.300 nan 0.000 0.440 126 S N 1.790 117.623 115.700 0.222 0.000 2.474 126 S HA 0.926 5.396 4.470 -0.000 0.000 0.321 126 S C -0.652 173.815 174.600 -0.222 0.000 1.080 126 S CA -0.283 57.809 58.200 -0.181 0.000 1.106 126 S CB 1.183 64.027 63.200 -0.594 0.000 0.984 126 S HN 1.173 nan 8.310 nan 0.000 0.464 127 A N 2.770 125.511 122.820 -0.131 0.000 2.488 127 A HA 0.754 5.074 4.320 -0.000 0.000 0.298 127 A C -1.049 176.488 177.584 -0.078 0.000 1.044 127 A CA -0.622 51.222 52.037 -0.321 0.000 0.693 127 A CB 1.321 19.966 19.000 -0.592 0.000 1.272 127 A HN 0.600 nan 8.150 nan 0.000 0.402 128 V N 2.579 122.401 119.914 -0.154 0.000 2.483 128 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 128 V C -0.437 175.607 176.094 -0.083 0.000 1.035 128 V CA -0.336 61.971 62.300 0.013 0.000 0.896 128 V CB 1.766 33.654 31.823 0.107 0.000 0.986 128 V HN 0.711 nan 8.190 nan 0.000 0.447 129 V N 6.638 126.527 119.914 -0.042 0.000 2.370 129 V HA 0.540 4.660 4.120 -0.000 0.000 0.283 129 V C -0.199 175.846 176.094 -0.082 0.000 1.023 129 V CA -0.313 61.940 62.300 -0.078 0.000 0.857 129 V CB 1.748 33.528 31.823 -0.072 0.000 0.985 129 V HN 0.585 nan 8.190 nan 0.000 0.443 130 V N 3.852 123.721 119.914 -0.075 0.000 2.823 130 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 130 V C -0.347 175.709 176.094 -0.063 0.000 1.072 130 V CA -0.240 62.022 62.300 -0.063 0.000 0.937 130 V CB 2.532 34.330 31.823 -0.042 0.000 1.013 130 V HN 0.856 nan 8.190 nan 0.000 0.430 131 S N 0.864 116.530 115.700 -0.058 0.000 2.543 131 S HA 0.383 4.853 4.470 -0.000 0.000 0.273 131 S C 0.185 174.760 174.600 -0.042 0.000 1.152 131 S CA 0.107 58.274 58.200 -0.055 0.000 0.910 131 S CB 1.930 65.088 63.200 -0.068 0.000 1.105 131 S HN 0.948 nan 8.310 nan 0.000 0.465 132 S N 1.708 117.382 115.700 -0.042 0.000 2.557 132 S HA 0.306 4.776 4.470 -0.000 0.000 0.223 132 S C 0.083 174.646 174.600 -0.062 0.000 0.969 132 S CA -0.264 57.919 58.200 -0.029 0.000 0.927 132 S CB 0.070 63.259 63.200 -0.019 0.000 0.806 132 S HN 0.450 nan 8.310 nan 0.000 0.489 133 V N 3.774 123.643 119.914 -0.076 0.000 2.394 133 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 133 V C -2.511 173.549 176.094 -0.056 0.000 1.031 133 V CA -2.137 60.103 62.300 -0.101 0.000 0.881 133 V CB 0.906 32.669 31.823 -0.101 0.000 0.982 133 V HN 0.140 nan 8.190 nan 0.000 0.451 134 P HA 0.143 nan 4.420 nan 0.000 0.266 134 P C -0.267 177.025 177.300 -0.013 0.000 1.215 134 P CA 0.004 63.109 63.100 0.009 0.000 0.763 134 P CB 0.237 31.972 31.700 0.058 0.000 0.806 135 L N 2.879 124.093 121.223 -0.015 0.000 2.562 135 L HA 0.197 4.537 4.340 -0.000 0.000 0.271 135 L C 1.509 178.381 176.870 0.002 0.000 1.167 135 L CA 0.263 55.092 54.840 -0.018 0.000 0.917 135 L CB -0.889 41.162 42.059 -0.014 0.000 1.187 135 L HN 0.757 nan 8.230 nan 0.000 0.482 136 G N 2.810 111.610 108.800 -0.000 0.000 2.225 136 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 136 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 136 G C 0.666 175.580 174.900 0.023 0.000 1.060 136 G CA 0.102 45.214 45.100 0.020 0.000 0.833 136 G HN 0.968 nan 8.290 nan 0.000 0.498 137 G N -0.933 107.875 108.800 0.014 0.000 3.126 137 G HA2 0.542 4.502 3.960 -0.000 0.000 0.224 137 G HA3 0.542 4.502 3.960 -0.000 0.000 0.224 137 G C 1.517 176.431 174.900 0.023 0.000 1.142 137 G CA 1.412 46.527 45.100 0.024 0.000 0.759 137 G HN 1.982 nan 8.290 nan 0.000 0.550 138 G N 0.104 108.916 108.800 0.020 0.000 2.143 138 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 138 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 138 G C 0.804 175.708 174.900 0.007 0.000 0.981 138 G CA 0.413 45.528 45.100 0.025 0.000 0.665 138 G HN 0.492 nan 8.290 nan 0.000 0.528 139 L N 0.022 121.236 121.223 -0.014 0.000 2.910 139 L HA 0.466 4.806 4.340 -0.000 0.000 0.252 139 L C 1.364 178.208 176.870 -0.044 0.000 1.195 139 L CA 0.436 55.252 54.840 -0.038 0.000 1.003 139 L CB 0.406 42.416 42.059 -0.081 0.000 1.328 139 L HN 0.379 nan 8.230 nan 0.000 0.540 140 S N 0.527 116.206 115.700 -0.035 0.000 3.884 140 S HA -0.144 4.326 4.470 -0.000 0.000 0.374 140 S C 1.365 175.923 174.600 -0.071 0.000 0.971 140 S CA 0.501 58.674 58.200 -0.044 0.000 1.152 140 S CB -0.787 62.397 63.200 -0.026 0.000 0.877 140 S HN 0.698 nan 8.310 nan 0.000 0.491 141 S N -0.011 115.639 115.700 -0.084 0.000 2.507 141 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 141 S C 1.914 176.414 174.600 -0.167 0.000 0.988 141 S CA 0.995 59.131 58.200 -0.106 0.000 0.944 141 S CB -0.182 62.963 63.200 -0.092 0.000 0.762 141 S HN 1.113 nan 8.310 nan 0.000 0.526 142 S N 2.268 117.848 115.700 -0.201 0.000 2.371 142 S HA 0.312 4.782 4.470 -0.000 0.000 0.221 142 S C 2.043 176.526 174.600 -0.195 0.000 1.036 142 S CA 0.343 58.336 58.200 -0.346 0.000 0.965 142 S CB -0.781 62.216 63.200 -0.338 0.000 0.845 142 S HN 0.630 nan 8.310 nan 0.000 0.475 143 A N 1.397 124.162 122.820 -0.091 0.000 2.067 143 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 143 A C 2.300 179.867 177.584 -0.028 0.000 1.156 143 A CA 1.364 53.383 52.037 -0.030 0.000 0.683 143 A CB -0.965 18.035 19.000 -0.000 0.000 0.808 143 A HN 0.583 nan 8.150 nan 0.000 0.455 144 S N -0.737 114.934 115.700 -0.049 0.000 2.406 144 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 144 S C 1.817 176.399 174.600 -0.030 0.000 1.020 144 S CA 1.321 59.497 58.200 -0.039 0.000 0.965 144 S CB -0.404 62.765 63.200 -0.052 0.000 0.798 144 S HN 0.470 nan 8.310 nan 0.000 0.488 145 L N 1.835 123.030 121.223 -0.048 0.000 1.971 145 L HA 0.111 4.451 4.340 -0.000 0.000 0.208 145 L C 2.223 179.120 176.870 0.046 0.000 1.083 145 L CA 2.215 57.046 54.840 -0.016 0.000 0.753 145 L CB -1.231 40.796 42.059 -0.052 0.000 0.893 145 L HN 0.309 nan 8.230 nan 0.000 0.436 146 E N -0.522 119.714 120.200 0.061 0.000 2.149 146 E HA -0.342 4.008 4.350 -0.000 0.000 0.215 146 E C 2.066 178.754 176.600 0.147 0.000 1.055 146 E CA 2.196 58.680 56.400 0.139 0.000 0.870 146 E CB -0.882 28.901 29.700 0.139 0.000 0.764 146 E HN 0.451 nan 8.360 nan 0.000 0.463 147 V N 1.240 121.206 119.914 0.086 0.000 2.255 147 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 147 V C 2.391 178.558 176.094 0.122 0.000 1.051 147 V CA 2.103 64.454 62.300 0.085 0.000 1.018 147 V CB -0.887 30.952 31.823 0.027 0.000 0.641 147 V HN 0.445 nan 8.190 nan 0.000 0.445 148 A N -0.754 122.110 122.820 0.073 0.000 1.877 148 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 148 A C 2.347 179.979 177.584 0.080 0.000 1.186 148 A CA 2.594 54.663 52.037 0.054 0.000 0.620 148 A CB -1.103 17.899 19.000 0.002 0.000 0.822 148 A HN 0.518 nan 8.150 nan 0.000 0.443 149 T N -1.371 113.237 114.554 0.089 0.000 2.516 149 T HA -0.278 4.072 4.350 -0.000 0.000 0.261 149 T C 1.686 176.473 174.700 0.146 0.000 1.130 149 T CA 1.989 64.151 62.100 0.104 0.000 1.193 149 T CB -0.718 68.252 68.868 0.170 0.000 0.864 149 T HN 0.511 nan 8.240 nan 0.000 0.410 150 Y N 1.805 122.152 120.300 0.078 0.000 2.029 150 Y HA -0.312 4.238 4.550 -0.000 0.000 0.269 150 Y C 2.722 178.638 175.900 0.027 0.000 1.201 150 Y CA 2.356 60.505 58.100 0.082 0.000 1.115 150 Y CB -0.974 37.561 38.460 0.125 0.000 0.945 150 Y HN 0.262 nan 8.280 nan 0.000 0.497 151 T N 0.421 115.107 114.554 0.219 0.000 2.822 151 T HA -0.252 4.098 4.350 -0.000 0.000 0.270 151 T C 1.427 176.128 174.700 0.000 0.000 1.064 151 T CA 1.406 63.572 62.100 0.110 0.000 1.131 151 T CB -0.696 68.230 68.868 0.096 0.000 0.858 151 T HN 0.426 nan 8.240 nan 0.000 0.483 152 F N 2.022 121.849 119.950 -0.205 0.000 2.074 152 F HA 0.114 4.641 4.527 0.000 0.000 0.293 152 F C 1.903 177.438 175.800 -0.442 0.000 1.116 152 F CA 0.837 58.637 58.000 -0.333 0.000 1.212 152 F CB -0.498 38.244 39.000 -0.430 0.000 0.998 152 F HN 0.008 nan 8.300 nan 0.000 0.471 153 L N -0.100 120.824 121.223 -0.498 0.000 2.187 153 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 153 L C 2.043 178.365 176.870 -0.914 0.000 1.100 153 L CA 1.284 55.615 54.840 -0.849 0.000 0.765 153 L CB -1.251 40.231 42.059 -0.962 0.000 0.904 153 L HN 0.303 nan 8.230 nan 0.000 0.437 154 Q N -0.340 119.097 119.800 -0.606 0.000 2.436 154 Q HA -0.127 4.213 4.340 -0.000 0.000 0.209 154 Q C 2.029 177.878 176.000 -0.253 0.000 0.965 154 Q CA 0.643 56.282 55.803 -0.275 0.000 0.910 154 Q CB 0.061 28.766 28.738 -0.055 0.000 0.980 154 Q HN 0.516 nan 8.270 nan 0.000 0.491 155 Q N -0.013 119.555 119.800 -0.388 0.000 2.302 155 Q HA 0.036 4.376 4.340 -0.000 0.000 0.202 155 Q C 1.805 177.569 176.000 -0.393 0.000 0.936 155 Q CA 0.786 56.373 55.803 -0.360 0.000 0.886 155 Q CB 0.156 28.651 28.738 -0.404 0.000 0.986 155 Q HN 0.398 nan 8.270 nan 0.000 0.487 156 L N -1.214 119.691 121.223 -0.530 0.000 2.418 156 L HA 0.140 4.480 4.340 -0.000 0.000 0.218 156 L C 1.036 177.759 176.870 -0.244 0.000 1.125 156 L CA 0.233 54.817 54.840 -0.425 0.000 0.835 156 L CB 0.405 42.156 42.059 -0.513 0.000 0.953 156 L HN 0.152 nan 8.230 nan 0.000 0.454 157 C N 0.371 119.545 119.300 -0.210 0.000 2.474 157 C HA 0.239 4.699 4.460 -0.000 0.000 0.270 157 C C -2.580 172.463 174.990 0.088 0.000 0.860 157 C CA -1.476 57.518 59.018 -0.039 0.000 0.818 157 C CB -0.739 27.012 27.740 0.018 0.000 1.638 157 C HN 0.035 nan 8.230 nan 0.000 0.729 158 P HA -0.005 nan 4.420 nan 0.000 0.272 158 P C -0.402 176.974 177.300 0.127 0.000 1.161 158 P CA 1.167 64.301 63.100 0.057 0.000 0.756 158 P CB 0.480 32.184 31.700 0.006 0.000 0.761 159 D N -0.672 119.798 120.400 0.118 0.000 2.252 159 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 159 D C 0.574 176.888 176.300 0.023 0.000 1.009 159 D CA -0.756 53.268 54.000 0.039 0.000 0.870 159 D CB 1.054 41.827 40.800 -0.045 0.000 1.251 159 D HN 0.176 nan 8.370 nan 0.000 0.460 160 S N 1.063 116.757 115.700 -0.010 0.000 2.468 160 S HA 0.275 4.745 4.470 -0.000 0.000 0.226 160 S C 1.541 176.141 174.600 0.000 0.000 1.051 160 S CA 0.015 58.212 58.200 -0.005 0.000 0.943 160 S CB -0.737 62.453 63.200 -0.016 0.000 0.810 160 S HN 0.690 nan 8.310 nan 0.000 0.509 161 G N 2.241 111.039 108.800 -0.004 0.000 2.593 161 G HA2 0.343 4.303 3.960 -0.000 0.000 0.279 161 G HA3 0.343 4.303 3.960 -0.000 0.000 0.279 161 G C 0.275 175.177 174.900 0.003 0.000 1.329 161 G CA 0.342 45.441 45.100 -0.002 0.000 1.036 161 G HN 0.594 nan 8.290 nan 0.000 0.555 162 T N -2.281 112.268 114.554 -0.009 0.000 2.874 162 T HA 0.329 4.679 4.350 -0.000 0.000 0.281 162 T C 1.813 176.482 174.700 -0.053 0.000 0.994 162 T CA -0.657 61.431 62.100 -0.022 0.000 1.015 162 T CB 0.856 69.713 68.868 -0.018 0.000 1.028 162 T HN 0.270 nan 8.240 nan 0.000 0.523 163 I N 1.271 121.794 120.570 -0.079 0.000 2.127 163 I HA -0.162 4.008 4.170 -0.000 0.000 0.241 163 I C 3.083 179.044 176.117 -0.261 0.000 1.075 163 I CA 1.849 63.056 61.300 -0.156 0.000 1.334 163 I CB -1.498 36.400 38.000 -0.171 0.000 1.040 163 I HN 0.868 nan 8.210 nan 0.000 0.405 164 A N 0.905 123.585 122.820 -0.233 0.000 2.084 164 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 164 A C 2.510 180.010 177.584 -0.140 0.000 1.161 164 A CA 1.913 53.821 52.037 -0.214 0.000 0.653 164 A CB -0.587 18.414 19.000 0.002 0.000 0.802 164 A HN 0.507 nan 8.150 nan 0.000 0.457 165 A N 0.306 123.056 122.820 -0.116 0.000 1.872 165 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 165 A C 2.215 179.706 177.584 -0.155 0.000 1.187 165 A CA 1.132 53.117 52.037 -0.087 0.000 0.614 165 A CB -0.414 18.561 19.000 -0.041 0.000 0.826 165 A HN 0.587 nan 8.150 nan 0.000 0.442 166 R N 0.077 120.425 120.500 -0.253 0.000 2.081 166 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 166 R C 2.381 178.343 176.300 -0.564 0.000 1.131 166 R CA 1.311 57.034 56.100 -0.629 0.000 0.960 166 R CB -0.749 29.104 30.300 -0.746 0.000 0.856 166 R HN 0.445 nan 8.270 nan 0.000 0.436 167 A N 2.133 124.727 122.820 -0.377 0.000 1.883 167 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 167 A C 2.235 179.739 177.584 -0.133 0.000 1.186 167 A CA 1.425 53.305 52.037 -0.262 0.000 0.624 167 A CB -0.538 18.265 19.000 -0.329 0.000 0.822 167 A HN 0.385 nan 8.150 nan 0.000 0.444 168 Q N -0.485 119.250 119.800 -0.108 0.000 2.152 168 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 168 Q C 2.157 178.119 176.000 -0.063 0.000 0.985 168 Q CA 1.649 57.417 55.803 -0.057 0.000 0.863 168 Q CB -0.542 28.168 28.738 -0.046 0.000 0.904 168 Q HN 0.509 nan 8.270 nan 0.000 0.422 169 V N 0.668 120.536 119.914 -0.078 0.000 2.214 169 V HA -0.367 3.753 4.120 -0.000 0.000 0.245 169 V C 2.489 178.628 176.094 0.076 0.000 1.047 169 V CA 1.998 64.311 62.300 0.022 0.000 0.998 169 V CB -0.727 31.161 31.823 0.108 0.000 0.633 169 V HN 0.555 nan 8.190 nan 0.000 0.446 170 C N -0.606 118.711 119.300 0.028 0.000 2.385 170 C HA -0.277 4.183 4.460 -0.000 0.000 0.275 170 C C 2.748 177.824 174.990 0.144 0.000 1.207 170 C CA 1.602 60.686 59.018 0.110 0.000 1.760 170 C CB -1.346 26.419 27.740 0.042 0.000 2.051 170 C HN 0.696 nan 8.230 nan 0.000 0.467 171 Q N 0.195 120.053 119.800 0.096 0.000 2.045 171 Q HA -0.257 4.083 4.340 -0.000 0.000 0.206 171 Q C 2.446 178.564 176.000 0.196 0.000 0.991 171 Q CA 1.669 57.569 55.803 0.162 0.000 0.851 171 Q CB -0.277 28.540 28.738 0.132 0.000 0.911 171 Q HN 0.637 nan 8.270 nan 0.000 0.418 172 Q N -0.458 119.365 119.800 0.039 0.000 2.135 172 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 172 Q C 1.922 178.010 176.000 0.148 0.000 0.981 172 Q CA 1.435 57.200 55.803 -0.064 0.000 0.856 172 Q CB -0.273 28.218 28.738 -0.411 0.000 0.902 172 Q HN 0.486 nan 8.270 nan 0.000 0.425 173 A N 0.839 123.841 122.820 0.302 0.000 1.858 173 A HA -0.232 4.087 4.320 -0.000 0.000 0.216 173 A C 2.007 179.849 177.584 0.430 0.000 1.190 173 A CA 1.728 54.084 52.037 0.533 0.000 0.617 173 A CB -0.640 18.599 19.000 0.398 0.000 0.827 173 A HN 0.447 nan 8.150 nan 0.000 0.443 174 E N -1.278 119.123 120.200 0.335 0.000 2.118 174 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 174 E C 1.986 178.682 176.600 0.160 0.000 0.992 174 E CA 1.244 57.811 56.400 0.277 0.000 0.804 174 E CB -0.201 29.650 29.700 0.251 0.000 0.741 174 E HN 0.759 nan 8.360 nan 0.000 0.458 175 H N -0.681 118.464 119.070 0.126 0.000 2.261 175 H HA -0.032 4.524 4.556 -0.000 0.000 0.301 175 H C 2.399 177.755 175.328 0.048 0.000 1.067 175 H CA 1.801 57.890 56.048 0.068 0.000 1.297 175 H CB -0.032 29.756 29.762 0.043 0.000 1.377 175 H HN 0.156 nan 8.280 nan 0.000 0.492 176 S N -0.137 115.697 115.700 0.223 0.000 2.387 176 S HA -0.052 4.418 4.470 -0.000 0.000 0.226 176 S C 1.868 176.386 174.600 -0.137 0.000 1.026 176 S CA 0.911 59.141 58.200 0.050 0.000 0.972 176 S CB -0.025 63.227 63.200 0.086 0.000 0.814 176 S HN 0.198 nan 8.310 nan 0.000 0.477 177 F N 0.804 120.804 119.950 0.084 0.000 2.343 177 F HA 0.373 4.900 4.527 -0.000 0.000 0.286 177 F C 2.372 178.084 175.800 -0.147 0.000 1.057 177 F CA 0.541 58.526 58.000 -0.025 0.000 1.365 177 F CB -0.546 38.444 39.000 -0.016 0.000 1.114 177 F HN 0.111 nan 8.300 nan 0.000 0.545 178 A N 0.159 122.973 122.820 -0.010 0.000 2.123 178 A HA 0.464 4.784 4.320 -0.000 0.000 0.214 178 A C 1.407 178.930 177.584 -0.102 0.000 1.152 178 A CA 0.930 52.835 52.037 -0.221 0.000 0.728 178 A CB -1.175 17.555 19.000 -0.450 0.000 0.814 178 A HN 0.563 nan 8.150 nan 0.000 0.464 182 C N -0.874 118.186 119.300 -0.401 0.000 2.345 182 C HA 0.962 5.422 4.460 -0.000 0.000 0.369 182 C C 1.198 176.425 174.990 0.393 0.000 1.273 182 C CA 0.401 59.472 59.018 0.088 0.000 2.310 182 C CB 1.213 28.965 27.740 0.019 0.000 2.219 182 C HN 0.624 nan 8.230 nan 0.000 0.587 183 G N 0.186 109.224 108.800 0.397 0.000 2.543 183 G HA2 0.599 4.559 3.960 -0.000 0.000 0.267 183 G HA3 0.599 4.559 3.960 -0.000 0.000 0.267 183 G C -0.537 174.512 174.900 0.248 0.000 1.406 183 G CA -0.711 44.609 45.100 0.368 0.000 1.048 183 G HN 0.803 nan 8.290 nan 0.000 0.548 187 Q N 0.725 120.586 119.800 0.102 0.000 2.045 187 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 187 Q C 1.967 177.988 176.000 0.035 0.000 0.991 187 Q CA 1.648 57.483 55.803 0.053 0.000 0.851 187 Q CB -0.410 28.347 28.738 0.032 0.000 0.911 187 Q HN 0.262 nan 8.270 nan 0.000 0.418 188 F N 0.054 119.999 119.950 -0.008 0.000 2.043 188 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 188 F C 2.125 177.921 175.800 -0.006 0.000 1.118 188 F CA 1.574 59.568 58.000 -0.009 0.000 1.202 188 F CB -0.512 38.487 39.000 -0.001 0.000 0.965 188 F HN 0.138 nan 8.300 nan 0.000 0.482 189 I N -0.798 119.935 120.570 0.272 0.000 2.208 189 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 189 I C 2.531 178.693 176.117 0.075 0.000 1.097 189 I CA 1.665 63.057 61.300 0.154 0.000 1.363 189 I CB -0.950 37.115 38.000 0.108 0.000 1.051 189 I HN 0.144 nan 8.210 nan 0.000 0.413 190 S N 0.041 115.772 115.700 0.051 0.000 2.372 190 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 190 S C 1.138 175.733 174.600 -0.009 0.000 1.044 190 S CA 1.340 59.547 58.200 0.011 0.000 1.050 190 S CB -0.591 62.609 63.200 0.001 0.000 0.901 190 S HN 0.355 nan 8.310 nan 0.000 0.447 194 Q N 0.412 120.220 119.800 0.015 0.000 2.289 194 Q HA 0.454 4.794 4.340 -0.000 0.000 0.270 194 Q C -0.123 175.874 176.000 -0.004 0.000 1.038 194 Q CA -0.817 54.968 55.803 -0.031 0.000 0.812 194 Q CB 2.029 30.697 28.738 -0.117 0.000 1.300 194 Q HN 0.593 nan 8.270 nan 0.000 0.427 195 K N 1.294 121.684 120.400 -0.016 0.000 2.559 195 K HA 0.035 4.355 4.320 -0.000 0.000 0.279 195 K C 0.427 177.094 176.600 0.112 0.000 0.967 195 K CA 1.521 57.823 56.287 0.024 0.000 1.000 195 K CB -0.004 32.499 32.500 0.006 0.000 0.890 195 K HN 0.954 nan 8.250 nan 0.000 0.501 196 G N 2.972 111.846 108.800 0.124 0.000 2.416 196 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.301 196 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.301 196 G C -0.708 174.370 174.900 0.296 0.000 0.985 196 G CA 0.766 45.967 45.100 0.168 0.000 0.934 196 G HN 0.766 nan 8.290 nan 0.000 0.513 197 H N -0.985 118.075 119.070 -0.016 0.000 2.947 197 H HA 0.672 5.228 4.556 -0.000 0.000 0.354 197 H C 0.323 175.643 175.328 -0.013 0.000 1.085 197 H CA 0.093 56.133 56.048 -0.013 0.000 1.253 197 H CB 1.524 31.285 29.762 -0.002 0.000 1.757 197 H HN 0.529 nan 8.280 nan 0.000 0.523 198 A N 2.381 125.208 122.820 0.012 0.000 2.271 198 A HA 0.616 4.935 4.320 -0.000 0.000 0.288 198 A C -0.910 176.708 177.584 0.057 0.000 1.094 198 A CA -0.422 51.627 52.037 0.021 0.000 0.828 198 A CB 0.467 19.455 19.000 -0.021 0.000 1.091 198 A HN 0.491 nan 8.150 nan 0.000 0.493 199 L N 0.968 122.223 121.223 0.053 0.000 2.343 199 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 199 L C -0.785 176.101 176.870 0.027 0.000 0.996 199 L CA -0.271 54.601 54.840 0.055 0.000 0.831 199 L CB 1.622 43.722 42.059 0.068 0.000 1.232 199 L HN 0.648 nan 8.230 nan 0.000 0.413 200 L N 6.209 127.444 121.223 0.020 0.000 2.295 200 L HA 0.470 4.810 4.340 -0.000 0.000 0.288 200 L C -0.565 176.280 176.870 -0.040 0.000 1.079 200 L CA 0.465 55.303 54.840 -0.003 0.000 0.830 200 L CB -0.098 41.964 42.059 0.006 0.000 1.200 200 L HN 0.361 nan 8.230 nan 0.000 0.438 201 I N 3.829 124.351 120.570 -0.079 0.000 2.404 201 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 201 I C -0.386 175.636 176.117 -0.158 0.000 0.992 201 I CA -0.769 60.436 61.300 -0.159 0.000 1.149 201 I CB 1.715 39.550 38.000 -0.275 0.000 1.315 201 I HN 0.453 nan 8.210 nan 0.000 0.446 202 D N 5.585 125.887 120.400 -0.163 0.000 2.380 202 D HA 0.168 4.808 4.640 -0.000 0.000 0.230 202 D C 0.278 176.475 176.300 -0.171 0.000 1.154 202 D CA -0.345 53.574 54.000 -0.134 0.000 0.859 202 D CB 1.268 42.013 40.800 -0.092 0.000 1.045 202 D HN 0.555 nan 8.370 nan 0.000 0.495 203 C N 4.587 123.795 119.300 -0.154 0.000 2.578 203 C HA 0.178 4.638 4.460 -0.000 0.000 0.285 203 C C 2.030 176.968 174.990 -0.087 0.000 1.297 203 C CA -0.413 58.517 59.018 -0.146 0.000 1.690 203 C CB -1.089 26.577 27.740 -0.123 0.000 1.773 203 C HN 0.589 nan 8.230 nan 0.000 0.594 204 R N 1.483 121.935 120.500 -0.079 0.000 2.040 204 R HA -0.023 4.317 4.340 -0.000 0.000 0.209 204 R C 2.238 178.513 176.300 -0.042 0.000 1.281 204 R CA 1.618 57.688 56.100 -0.049 0.000 1.064 204 R CB -0.496 29.777 30.300 -0.046 0.000 0.950 204 R HN 0.501 nan 8.270 nan 0.000 0.462 205 S N 0.871 116.542 115.700 -0.049 0.000 2.603 205 S HA -0.006 4.464 4.470 -0.000 0.000 0.220 205 S C 1.220 175.798 174.600 -0.037 0.000 0.967 205 S CA 0.401 58.581 58.200 -0.034 0.000 0.920 205 S CB 0.124 63.306 63.200 -0.030 0.000 0.773 205 S HN 0.421 nan 8.310 nan 0.000 0.529 206 L N 0.527 121.702 121.223 -0.081 0.000 4.739 206 L HA -0.211 4.129 4.340 -0.000 0.000 0.437 206 L C -0.168 176.634 176.870 -0.114 0.000 1.117 206 L CA 0.926 55.691 54.840 -0.126 0.000 0.970 206 L CB -2.175 39.888 42.059 0.007 0.000 1.965 206 L HN 0.558 nan 8.230 nan 0.000 0.872 207 E N 0.077 120.229 120.200 -0.080 0.000 2.383 207 E HA 0.511 4.861 4.350 -0.000 0.000 0.264 207 E C 0.798 177.351 176.600 -0.079 0.000 1.050 207 E CA 0.598 56.969 56.400 -0.047 0.000 0.896 207 E CB 0.674 30.357 29.700 -0.029 0.000 0.982 207 E HN 0.439 nan 8.360 nan 0.000 0.424 208 T N -0.947 113.588 114.554 -0.031 0.000 2.916 208 T HA 0.599 4.949 4.350 -0.000 0.000 0.305 208 T C -0.840 173.868 174.700 0.014 0.000 1.119 208 T CA -0.970 61.115 62.100 -0.025 0.000 1.008 208 T CB 1.551 70.409 68.868 -0.016 0.000 1.129 208 T HN 0.389 nan 8.240 nan 0.000 0.480 209 S N 2.278 117.989 115.700 0.019 0.000 2.541 209 S HA 0.672 5.142 4.470 -0.000 0.000 0.280 209 S C -0.751 173.885 174.600 0.060 0.000 1.112 209 S CA -1.094 57.128 58.200 0.037 0.000 0.925 209 S CB 1.057 64.272 63.200 0.024 0.000 1.067 209 S HN 0.859 nan 8.310 nan 0.000 0.479 210 L N 2.405 123.685 121.223 0.095 0.000 2.319 210 L HA 0.512 4.852 4.340 -0.000 0.000 0.280 210 L C -0.826 176.119 176.870 0.124 0.000 1.099 210 L CA -0.771 54.176 54.840 0.178 0.000 0.828 210 L CB 1.133 43.390 42.059 0.331 0.000 1.150 210 L HN 0.530 nan 8.230 nan 0.000 0.442 211 V N 4.898 124.839 119.914 0.045 0.000 2.350 211 V HA 0.280 4.400 4.120 -0.000 0.000 0.285 211 V C -2.173 173.735 176.094 -0.310 0.000 1.014 211 V CA -1.878 60.371 62.300 -0.085 0.000 0.831 211 V CB 1.472 33.272 31.823 -0.038 0.000 1.000 211 V HN 0.574 nan 8.190 nan 0.000 0.433 212 P HA 0.187 nan 4.420 nan 0.000 0.264 212 P C -0.430 176.682 177.300 -0.314 0.000 1.229 212 P CA 0.297 63.026 63.100 -0.618 0.000 0.780 212 P CB 0.363 31.837 31.700 -0.377 0.000 0.808 213 L N 3.575 124.620 121.223 -0.297 0.000 2.494 213 L HA 0.216 4.556 4.340 -0.000 0.000 0.251 213 L C 0.401 177.198 176.870 -0.122 0.000 1.119 213 L CA 0.022 54.751 54.840 -0.185 0.000 1.026 213 L CB 0.182 42.142 42.059 -0.166 0.000 1.370 213 L HN 0.319 nan 8.230 nan 0.000 0.426 214 S N -1.249 114.396 115.700 -0.092 0.000 2.128 214 S HA 0.368 4.838 4.470 -0.000 0.000 0.157 214 S C -0.746 173.844 174.600 -0.018 0.000 1.650 214 S CA -0.735 57.441 58.200 -0.041 0.000 1.269 214 S CB 0.432 63.619 63.200 -0.021 0.000 1.227 214 S HN 0.362 nan 8.310 nan 0.000 0.405 215 D N 1.983 122.368 120.400 -0.025 0.000 2.375 215 D HA 0.387 5.027 4.640 -0.000 0.000 0.241 215 D C -1.823 174.473 176.300 -0.007 0.000 1.361 215 D CA -1.852 52.151 54.000 0.006 0.000 0.995 215 D CB 2.100 42.941 40.800 0.067 0.000 1.312 215 D HN 0.111 nan 8.370 nan 0.000 0.576 216 P HA -0.237 nan 4.420 nan 0.000 0.219 216 P C 0.662 177.970 177.300 0.013 0.000 1.158 216 P CA 1.441 64.545 63.100 0.006 0.000 0.895 216 P CB 0.277 31.985 31.700 0.014 0.000 0.792 217 K N -1.140 119.282 120.400 0.037 0.000 2.574 217 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 217 K C 0.900 177.537 176.600 0.062 0.000 1.035 217 K CA 0.202 56.525 56.287 0.060 0.000 0.982 217 K CB -0.443 32.110 32.500 0.089 0.000 0.795 217 K HN 0.193 nan 8.250 nan 0.000 0.491 218 L N -0.531 120.691 121.223 -0.002 0.000 2.346 218 L HA 0.624 4.964 4.340 -0.000 0.000 0.276 218 L C -1.199 175.620 176.870 -0.085 0.000 1.006 218 L CA -0.666 54.128 54.840 -0.078 0.000 0.817 218 L CB 1.689 43.533 42.059 -0.359 0.000 1.272 218 L HN -0.057 nan 8.230 nan 0.000 0.421 219 A N 4.247 127.036 122.820 -0.052 0.000 2.380 219 A HA 0.837 5.157 4.320 -0.000 0.000 0.315 219 A C -1.395 176.162 177.584 -0.045 0.000 1.101 219 A CA -0.614 51.397 52.037 -0.042 0.000 0.771 219 A CB 1.928 20.918 19.000 -0.017 0.000 1.287 219 A HN 0.564 nan 8.150 nan 0.000 0.436 220 V N 2.458 122.351 119.914 -0.035 0.000 2.350 220 V HA 0.401 4.521 4.120 -0.000 0.000 0.285 220 V C -0.966 175.143 176.094 0.025 0.000 1.014 220 V CA -0.326 61.963 62.300 -0.017 0.000 0.831 220 V CB 1.048 32.850 31.823 -0.035 0.000 1.000 220 V HN 0.751 nan 8.190 nan 0.000 0.433 221 L N 7.040 128.289 121.223 0.043 0.000 2.305 221 L HA 0.609 4.948 4.340 -0.000 0.000 0.284 221 L C -0.419 176.518 176.870 0.113 0.000 1.013 221 L CA 0.078 54.967 54.840 0.081 0.000 0.819 221 L CB 1.215 43.308 42.059 0.057 0.000 1.227 221 L HN 0.471 nan 8.230 nan 0.000 0.417 222 I N 4.836 125.505 120.570 0.165 0.000 2.304 222 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 222 I C -0.324 175.915 176.117 0.203 0.000 1.018 222 I CA -0.240 61.168 61.300 0.180 0.000 1.260 222 I CB 1.244 39.385 38.000 0.234 0.000 1.390 222 I HN 0.569 nan 8.210 nan 0.000 0.475 223 T N 5.035 119.649 114.554 0.100 0.000 2.756 223 T HA 0.203 4.553 4.350 -0.000 0.000 0.290 223 T C 0.125 174.750 174.700 -0.126 0.000 0.985 223 T CA -0.600 61.474 62.100 -0.043 0.000 0.955 223 T CB 0.744 69.578 68.868 -0.057 0.000 0.930 223 T HN 0.355 nan 8.240 nan 0.000 0.451 224 N N 1.947 120.541 118.700 -0.177 0.000 2.408 224 N HA 0.103 4.843 4.740 -0.000 0.000 0.257 224 N C 1.288 176.692 175.510 -0.177 0.000 1.064 224 N CA -0.326 52.653 53.050 -0.119 0.000 0.952 224 N CB 1.181 39.639 38.487 -0.047 0.000 1.093 224 N HN 0.608 nan 8.380 nan 0.000 0.490 225 S N 2.748 118.364 115.700 -0.140 0.000 2.522 225 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 225 S C 0.539 175.162 174.600 0.037 0.000 0.986 225 S CA 0.122 58.255 58.200 -0.111 0.000 0.929 225 S CB -0.213 62.917 63.200 -0.117 0.000 0.769 225 S HN 0.707 nan 8.310 nan 0.000 0.529 226 N N 0.011 118.708 118.700 -0.005 0.000 2.732 226 N HA -0.133 4.607 4.740 -0.000 0.000 0.250 226 N C -0.616 174.900 175.510 0.010 0.000 1.097 226 N CA 0.935 53.990 53.050 0.010 0.000 0.812 226 N CB -1.650 36.843 38.487 0.010 0.000 1.148 226 N HN 0.414 nan 8.380 nan 0.000 0.572 227 V N 0.628 120.536 119.914 -0.010 0.000 2.547 227 V HA 0.456 4.576 4.120 -0.000 0.000 0.299 227 V C 0.529 176.541 176.094 -0.138 0.000 1.040 227 V CA -0.435 61.822 62.300 -0.071 0.000 0.913 227 V CB 2.274 34.034 31.823 -0.104 0.000 0.992 227 V HN 0.064 nan 8.190 nan 0.000 0.449 228 R N 2.872 123.283 120.500 -0.148 0.000 2.539 228 R HA 0.429 4.769 4.340 -0.000 0.000 0.295 228 R C -1.021 175.258 176.300 -0.036 0.000 1.138 228 R CA -0.657 55.393 56.100 -0.084 0.000 0.936 228 R CB 1.044 31.346 30.300 0.003 0.000 1.182 228 R HN 0.781 nan 8.270 nan 0.000 0.459 232 A N 0.950 123.710 122.820 -0.100 0.000 2.640 232 A HA 0.271 4.591 4.320 -0.000 0.000 0.282 232 A C 1.635 179.099 177.584 -0.201 0.000 1.357 232 A CA 0.411 52.244 52.037 -0.341 0.000 0.946 232 A CB -0.274 18.174 19.000 -0.921 0.000 1.065 232 A HN 0.829 nan 8.150 nan 0.000 0.541 233 S N 0.404 116.104 115.700 0.000 0.000 2.421 233 S HA -0.309 4.161 4.470 -0.000 0.000 0.239 233 S C 1.938 176.588 174.600 0.084 0.000 1.054 233 S CA 2.084 60.337 58.200 0.087 0.000 1.035 233 S CB -0.996 62.232 63.200 0.046 0.000 0.840 233 S HN 0.687 nan 8.310 nan 0.000 0.475 234 S N 2.091 117.798 115.700 0.011 0.000 2.392 234 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 234 S C 1.785 176.407 174.600 0.037 0.000 1.041 234 S CA 1.371 59.574 58.200 0.005 0.000 1.026 234 S CB -0.505 62.671 63.200 -0.040 0.000 0.845 234 S HN 0.452 nan 8.310 nan 0.000 0.465 235 E N 0.527 120.740 120.200 0.023 0.000 2.106 235 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 235 E C 1.617 178.358 176.600 0.235 0.000 0.984 235 E CA 0.730 57.191 56.400 0.103 0.000 0.806 235 E CB -0.473 29.269 29.700 0.070 0.000 0.750 235 E HN 0.746 nan 8.360 nan 0.000 0.458 236 Y N 1.734 122.138 120.300 0.174 0.000 2.030 236 Y HA -0.200 4.350 4.550 -0.000 0.000 0.274 236 Y C -0.707 175.226 175.900 0.055 0.000 1.153 236 Y CA 2.487 60.691 58.100 0.174 0.000 1.115 236 Y CB -1.005 37.550 38.460 0.159 0.000 0.969 236 Y HN 0.120 nan 8.280 nan 0.000 0.488 237 P HA -0.168 nan 4.420 nan 0.000 0.219 237 P C 1.772 179.103 177.300 0.053 0.000 1.146 237 P CA 1.745 64.932 63.100 0.145 0.000 0.808 237 P CB -0.172 31.587 31.700 0.099 0.000 0.779 238 V N 0.885 120.835 119.914 0.060 0.000 2.233 238 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 238 V C 2.695 178.788 176.094 -0.003 0.000 1.050 238 V CA 1.872 64.188 62.300 0.026 0.000 1.010 238 V CB -1.040 30.800 31.823 0.028 0.000 0.637 238 V HN 0.054 nan 8.190 nan 0.000 0.444 239 R N -0.102 120.390 120.500 -0.013 0.000 2.091 239 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 239 R C 2.378 178.714 176.300 0.061 0.000 1.136 239 R CA 1.706 57.783 56.100 -0.038 0.000 0.959 239 R CB -0.766 29.552 30.300 0.030 0.000 0.856 239 R HN 0.465 nan 8.270 nan 0.000 0.437 240 R N 0.841 121.323 120.500 -0.029 0.000 2.103 240 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 240 R C 2.371 178.729 176.300 0.095 0.000 1.142 240 R CA 1.766 57.862 56.100 -0.006 0.000 0.960 240 R CB -0.031 30.109 30.300 -0.267 0.000 0.858 240 R HN 0.167 nan 8.270 nan 0.000 0.439 241 R N 0.095 120.621 120.500 0.044 0.000 2.109 241 R HA -0.190 4.150 4.340 -0.000 0.000 0.227 241 R C 2.441 178.770 176.300 0.047 0.000 1.132 241 R CA 2.295 58.422 56.100 0.045 0.000 0.907 241 R CB -0.570 29.746 30.300 0.027 0.000 0.825 241 R HN 0.333 nan 8.270 nan 0.000 0.432 242 Q N 0.166 119.976 119.800 0.017 0.000 2.045 242 Q HA -0.340 4.000 4.340 -0.000 0.000 0.215 242 Q C 2.432 178.452 176.000 0.033 0.000 1.026 242 Q CA 2.285 58.090 55.803 0.002 0.000 0.885 242 Q CB -0.948 27.756 28.738 -0.056 0.000 0.984 242 Q HN 0.455 nan 8.270 nan 0.000 0.414 243 C N 0.820 120.160 119.300 0.067 0.000 2.349 243 C HA -0.237 4.223 4.460 -0.000 0.000 0.274 243 C C 2.468 177.514 174.990 0.093 0.000 1.178 243 C CA 1.530 60.614 59.018 0.110 0.000 1.769 243 C CB -1.189 26.685 27.740 0.224 0.000 2.047 243 C HN 0.555 nan 8.230 nan 0.000 0.448 244 E N 0.359 120.623 120.200 0.108 0.000 2.023 244 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 244 E C 1.989 178.625 176.600 0.059 0.000 1.003 244 E CA 1.463 57.915 56.400 0.087 0.000 0.809 244 E CB -0.307 29.450 29.700 0.095 0.000 0.755 244 E HN 0.652 nan 8.360 nan 0.000 0.449 245 E N 0.491 120.720 120.200 0.049 0.000 2.063 245 E HA -0.287 4.063 4.350 -0.000 0.000 0.221 245 E C 2.151 178.775 176.600 0.039 0.000 1.052 245 E CA 2.026 58.449 56.400 0.038 0.000 0.891 245 E CB -0.407 29.311 29.700 0.030 0.000 0.792 245 E HN 0.012 nan 8.360 nan 0.000 0.482 246 V N 1.280 121.218 119.914 0.040 0.000 2.241 246 V HA -0.433 3.687 4.120 -0.000 0.000 0.256 246 V C 2.302 178.421 176.094 0.041 0.000 1.060 246 V CA 2.519 64.845 62.300 0.044 0.000 1.065 246 V CB -1.297 30.552 31.823 0.043 0.000 0.685 246 V HN 0.596 nan 8.190 nan 0.000 0.467 247 A N -0.490 122.354 122.820 0.039 0.000 1.944 247 A HA -0.416 3.904 4.320 -0.000 0.000 0.222 247 A C 2.291 179.893 177.584 0.031 0.000 1.237 247 A CA 3.061 55.118 52.037 0.034 0.000 0.668 247 A CB -0.822 18.200 19.000 0.037 0.000 0.830 247 A HN 0.574 nan 8.150 nan 0.000 0.471 248 R N -0.915 119.605 120.500 0.033 0.000 2.147 248 R HA -0.177 4.163 4.340 -0.000 0.000 0.225 248 R C 2.445 178.761 176.300 0.026 0.000 1.120 248 R CA 1.974 58.091 56.100 0.028 0.000 0.891 248 R CB -0.874 29.443 30.300 0.028 0.000 0.822 248 R HN 0.530 nan 8.270 nan 0.000 0.433 249 A N 0.978 123.815 122.820 0.028 0.000 1.968 249 A HA -0.234 4.086 4.320 -0.000 0.000 0.227 249 A C 2.016 179.616 177.584 0.026 0.000 1.381 249 A CA 2.263 54.317 52.037 0.027 0.000 0.697 249 A CB -0.949 18.071 19.000 0.033 0.000 0.836 249 A HN 0.448 nan 8.150 nan 0.000 0.497 250 L N -0.445 120.796 121.223 0.029 0.000 2.672 250 L HA 0.313 4.653 4.340 -0.000 0.000 0.236 250 L C 1.494 178.376 176.870 0.020 0.000 1.186 250 L CA 0.390 55.246 54.840 0.026 0.000 0.977 250 L CB -0.675 41.403 42.059 0.031 0.000 1.203 250 L HN 0.535 nan 8.230 nan 0.000 0.448 251 G N 0.354 109.165 108.800 0.019 0.000 2.450 251 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.302 251 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.302 251 G C 0.178 175.087 174.900 0.014 0.000 0.957 251 G CA 0.398 45.508 45.100 0.015 0.000 1.005 251 G HN 0.260 nan 8.290 nan 0.000 0.514 252 K N -0.377 120.033 120.400 0.016 0.000 2.345 252 K HA 0.338 4.658 4.320 -0.000 0.000 0.255 252 K C 0.909 177.519 176.600 0.016 0.000 0.934 252 K CA -0.686 55.609 56.287 0.014 0.000 0.801 252 K CB 1.954 34.461 32.500 0.011 0.000 1.137 252 K HN 0.342 nan 8.250 nan 0.000 0.424 253 E N 1.779 121.987 120.200 0.013 0.000 2.049 253 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 253 E C 0.057 176.668 176.600 0.020 0.000 1.007 253 E CA 1.443 57.852 56.400 0.015 0.000 0.809 253 E CB 0.309 30.015 29.700 0.010 0.000 0.749 253 E HN 0.581 nan 8.360 nan 0.000 0.450 254 S N -2.026 113.682 115.700 0.013 0.000 2.556 254 S HA 0.229 4.699 4.470 -0.000 0.000 0.271 254 S C 0.672 175.273 174.600 0.002 0.000 1.135 254 S CA -0.915 57.293 58.200 0.013 0.000 0.858 254 S CB 1.039 64.242 63.200 0.005 0.000 1.114 254 S HN 0.211 nan 8.310 nan 0.000 0.468 255 L N 0.645 121.868 121.223 0.000 0.000 2.351 255 L HA -0.104 4.236 4.340 -0.000 0.000 0.220 255 L C 2.668 179.517 176.870 -0.036 0.000 1.127 255 L CA 1.430 56.261 54.840 -0.015 0.000 0.786 255 L CB -0.659 41.389 42.059 -0.017 0.000 0.914 255 L HN 0.784 nan 8.230 nan 0.000 0.443 256 R N 0.773 121.250 120.500 -0.039 0.000 2.237 256 R HA -0.160 4.180 4.340 -0.000 0.000 0.219 256 R C 1.713 177.993 176.300 -0.033 0.000 1.080 256 R CA 1.080 57.152 56.100 -0.047 0.000 0.995 256 R CB -0.069 30.203 30.300 -0.047 0.000 0.875 256 R HN 0.174 nan 8.270 nan 0.000 0.462 257 E N -0.887 119.300 120.200 -0.021 0.000 2.442 257 E HA 0.081 4.431 4.350 -0.000 0.000 0.195 257 E C -0.261 176.331 176.600 -0.013 0.000 1.030 257 E CA 0.305 56.697 56.400 -0.014 0.000 0.869 257 E CB 0.402 30.098 29.700 -0.005 0.000 0.857 257 E HN 0.074 nan 8.360 nan 0.000 0.505 258 V N 1.360 121.265 119.914 -0.016 0.000 2.716 258 V HA 0.277 4.396 4.120 -0.000 0.000 0.304 258 V C 0.235 176.315 176.094 -0.023 0.000 1.053 258 V CA -0.841 61.451 62.300 -0.013 0.000 0.984 258 V CB 1.614 33.432 31.823 -0.009 0.000 1.021 258 V HN -0.020 nan 8.190 nan 0.000 0.467 259 Q N 1.428 121.219 119.800 -0.015 0.000 2.345 259 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 259 Q C 0.630 176.620 176.000 -0.017 0.000 1.054 259 Q CA -0.923 54.868 55.803 -0.020 0.000 0.835 259 Q CB 2.476 31.206 28.738 -0.014 0.000 1.339 259 Q HN 0.595 nan 8.270 nan 0.000 0.447 260 L N 2.523 123.728 121.223 -0.030 0.000 2.010 260 L HA -0.305 4.035 4.340 -0.000 0.000 0.219 260 L C 1.630 178.503 176.870 0.005 0.000 1.077 260 L CA 2.241 57.065 54.840 -0.028 0.000 0.773 260 L CB -0.288 41.750 42.059 -0.035 0.000 0.892 260 L HN 0.665 nan 8.230 nan 0.000 0.436 261 E N -0.248 119.956 120.200 0.006 0.000 2.077 261 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 261 E C 2.055 178.674 176.600 0.031 0.000 0.989 261 E CA 1.686 58.098 56.400 0.019 0.000 0.800 261 E CB -0.297 29.409 29.700 0.009 0.000 0.746 261 E HN 0.660 nan 8.360 nan 0.000 0.452 262 E N 0.212 120.426 120.200 0.024 0.000 2.268 262 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 262 E C 1.785 178.420 176.600 0.057 0.000 0.995 262 E CA 0.267 56.686 56.400 0.032 0.000 0.836 262 E CB -0.117 29.595 29.700 0.019 0.000 0.763 262 E HN 0.122 nan 8.360 nan 0.000 0.491 263 L N 1.537 122.802 121.223 0.070 0.000 2.261 263 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 263 L C 2.169 179.184 176.870 0.241 0.000 1.114 263 L CA 1.408 56.326 54.840 0.130 0.000 0.777 263 L CB -0.177 41.925 42.059 0.072 0.000 0.910 263 L HN -0.029 nan 8.230 nan 0.000 0.440 264 E N -0.327 119.973 120.200 0.165 0.000 2.038 264 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 264 E C 2.279 178.912 176.600 0.054 0.000 1.000 264 E CA 1.315 57.785 56.400 0.117 0.000 0.803 264 E CB -0.686 29.050 29.700 0.060 0.000 0.750 264 E HN 0.463 nan 8.360 nan 0.000 0.448 265 A N 1.206 124.055 122.820 0.048 0.000 1.900 265 A HA -0.339 3.981 4.320 -0.000 0.000 0.225 265 A C 2.416 180.014 177.584 0.023 0.000 1.414 265 A CA 3.501 55.555 52.037 0.027 0.000 0.702 265 A CB -1.277 17.743 19.000 0.034 0.000 0.845 265 A HN 0.355 nan 8.150 nan 0.000 0.478 266 A N -1.496 121.360 122.820 0.060 0.000 2.121 266 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 266 A C 2.008 179.608 177.584 0.027 0.000 1.154 266 A CA 1.662 53.736 52.037 0.062 0.000 0.679 266 A CB -0.513 18.549 19.000 0.103 0.000 0.795 266 A HN 0.597 nan 8.150 nan 0.000 0.458 267 R N 0.316 120.789 120.500 -0.046 0.000 2.196 267 R HA -0.240 4.100 4.340 -0.000 0.000 0.259 267 R C 1.136 177.330 176.300 -0.176 0.000 1.154 267 R CA 2.447 58.376 56.100 -0.284 0.000 0.976 267 R CB -0.299 29.726 30.300 -0.459 0.000 0.888 267 R HN 0.609 nan 8.270 nan 0.000 0.453 268 D N -0.558 119.783 120.400 -0.099 0.000 2.271 268 D HA -0.066 4.574 4.640 -0.000 0.000 0.206 268 D C 1.843 178.123 176.300 -0.032 0.000 0.967 268 D CA 0.671 54.632 54.000 -0.065 0.000 0.867 268 D CB 0.087 40.856 40.800 -0.051 0.000 0.960 268 D HN 0.325 nan 8.370 nan 0.000 0.509 269 L N 0.911 122.126 121.223 -0.013 0.000 2.156 269 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 269 L C 1.112 177.993 176.870 0.018 0.000 1.095 269 L CA 0.523 55.368 54.840 0.007 0.000 0.770 269 L CB 0.124 42.196 42.059 0.022 0.000 0.914 269 L HN -0.058 nan 8.230 nan 0.000 0.439 270 V N -4.889 115.042 119.914 0.028 0.000 3.074 270 V HA 0.559 4.679 4.120 -0.000 0.000 0.314 270 V C 0.271 176.388 176.094 0.039 0.000 1.117 270 V CA -1.082 61.248 62.300 0.049 0.000 1.014 270 V CB 1.561 33.444 31.823 0.102 0.000 1.057 270 V HN 0.121 nan 8.190 nan 0.000 0.438 271 S N 1.434 117.161 115.700 0.044 0.000 2.592 271 S HA 0.193 4.663 4.470 -0.000 0.000 0.256 271 S C 0.785 175.426 174.600 0.067 0.000 1.369 271 S CA 0.030 58.251 58.200 0.036 0.000 0.984 271 S CB 0.248 63.465 63.200 0.028 0.000 0.919 271 S HN 0.862 nan 8.310 nan 0.000 0.576 272 K N 0.607 121.036 120.400 0.049 0.000 2.062 272 K HA -0.088 4.231 4.320 -0.000 0.000 0.205 272 K C 2.369 179.048 176.600 0.131 0.000 1.051 272 K CA 1.288 57.622 56.287 0.079 0.000 0.941 272 K CB -0.197 32.323 32.500 0.034 0.000 0.719 272 K HN 0.817 nan 8.250 nan 0.000 0.440 273 E N 0.004 120.243 120.200 0.065 0.000 2.072 273 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 273 E C 1.851 178.456 176.600 0.008 0.000 0.985 273 E CA 1.191 57.607 56.400 0.026 0.000 0.801 273 E CB -0.095 29.600 29.700 -0.008 0.000 0.750 273 E HN 0.344 nan 8.360 nan 0.000 0.452 274 G N -0.098 108.719 108.800 0.029 0.000 2.509 274 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 274 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 274 G C 1.192 176.130 174.900 0.064 0.000 1.124 274 G CA 0.359 45.469 45.100 0.017 0.000 0.776 274 G HN 0.348 nan 8.290 nan 0.000 0.547 275 F N 1.334 121.270 119.950 -0.024 0.000 2.187 275 F HA 0.184 4.711 4.527 -0.000 0.000 0.295 275 F C 2.699 178.496 175.800 -0.006 0.000 1.091 275 F CA 0.830 58.823 58.000 -0.011 0.000 1.308 275 F CB -0.095 38.900 39.000 -0.009 0.000 1.030 275 F HN -0.014 nan 8.300 nan 0.000 0.487 276 R N 0.132 120.568 120.500 -0.106 0.000 2.081 276 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 276 R C 2.365 178.579 176.300 -0.144 0.000 1.131 276 R CA 1.411 57.417 56.100 -0.157 0.000 0.960 276 R CB -0.312 29.966 30.300 -0.036 0.000 0.856 276 R HN 0.217 nan 8.270 nan 0.000 0.436 277 R N 0.625 121.032 120.500 -0.154 0.000 2.082 277 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 277 R C 2.297 178.612 176.300 0.025 0.000 1.136 277 R CA 1.687 57.676 56.100 -0.186 0.000 0.935 277 R CB -1.071 29.020 30.300 -0.349 0.000 0.842 277 R HN 0.246 nan 8.270 nan 0.000 0.430 278 A N 1.588 124.372 122.820 -0.059 0.000 1.865 278 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 278 A C 2.367 179.881 177.584 -0.117 0.000 1.191 278 A CA 1.856 53.859 52.037 -0.057 0.000 0.623 278 A CB -0.623 18.326 19.000 -0.084 0.000 0.826 278 A HN 0.326 nan 8.150 nan 0.000 0.444 279 R N -1.185 119.153 120.500 -0.269 0.000 2.119 279 R HA -0.290 4.050 4.340 -0.000 0.000 0.246 279 R C 2.174 178.399 176.300 -0.124 0.000 1.146 279 R CA 2.399 58.325 56.100 -0.289 0.000 0.962 279 R CB -0.545 29.487 30.300 -0.447 0.000 0.863 279 R HN 0.830 nan 8.270 nan 0.000 0.442 280 H N -0.390 118.634 119.070 -0.076 0.000 2.270 280 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 280 H C 1.830 177.139 175.328 -0.031 0.000 1.077 280 H CA 2.264 58.309 56.048 -0.005 0.000 1.294 280 H CB -0.424 29.434 29.762 0.159 0.000 1.371 280 H HN 0.044 nan 8.280 nan 0.000 0.491 281 V N 0.271 120.076 119.914 -0.181 0.000 2.214 281 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 281 V C 2.716 178.638 176.094 -0.285 0.000 1.051 281 V CA 1.899 64.026 62.300 -0.289 0.000 1.003 281 V CB -0.902 30.887 31.823 -0.057 0.000 0.635 281 V HN 0.426 nan 8.190 nan 0.000 0.447 282 V N 0.866 120.675 119.914 -0.175 0.000 2.313 282 V HA -0.318 3.802 4.120 -0.000 0.000 0.253 282 V C 2.534 178.526 176.094 -0.169 0.000 1.070 282 V CA 2.449 64.661 62.300 -0.146 0.000 1.057 282 V CB -1.538 30.219 31.823 -0.111 0.000 0.653 282 V HN 0.673 nan 8.190 nan 0.000 0.450 283 G N -0.922 107.755 108.800 -0.205 0.000 2.403 283 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.216 283 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.216 283 G C 1.478 176.242 174.900 -0.226 0.000 1.154 283 G CA 0.832 45.821 45.100 -0.186 0.000 0.784 283 G HN 0.528 nan 8.290 nan 0.000 0.538 284 E N 0.704 120.682 120.200 -0.370 0.000 2.110 284 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 284 E C 2.419 178.881 176.600 -0.230 0.000 0.988 284 E CA 0.712 56.894 56.400 -0.363 0.000 0.804 284 E CB -0.297 29.025 29.700 -0.630 0.000 0.745 284 E HN 0.537 nan 8.360 nan 0.000 0.458 285 I N -0.063 120.381 120.570 -0.211 0.000 2.252 285 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 285 I C 2.694 178.739 176.117 -0.121 0.000 1.102 285 I CA 1.256 62.465 61.300 -0.152 0.000 1.385 285 I CB -0.358 37.560 38.000 -0.137 0.000 1.064 285 I HN 0.093 nan 8.210 nan 0.000 0.414 286 R N 1.415 121.846 120.500 -0.116 0.000 2.066 286 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 286 R C 2.511 178.753 176.300 -0.096 0.000 1.131 286 R CA 1.284 57.329 56.100 -0.092 0.000 0.955 286 R CB -0.153 30.099 30.300 -0.080 0.000 0.851 286 R HN 0.203 nan 8.270 nan 0.000 0.432 287 R N -0.238 120.194 120.500 -0.115 0.000 2.094 287 R HA -0.123 4.216 4.340 -0.000 0.000 0.239 287 R C 2.323 178.537 176.300 -0.143 0.000 1.137 287 R CA 2.340 58.363 56.100 -0.129 0.000 0.943 287 R CB -0.681 29.537 30.300 -0.137 0.000 0.850 287 R HN 0.329 nan 8.270 nan 0.000 0.433 288 T N 0.971 115.444 114.554 -0.135 0.000 2.665 288 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 288 T C 1.917 176.565 174.700 -0.087 0.000 1.035 288 T CA 1.659 63.689 62.100 -0.117 0.000 1.151 288 T CB -0.376 68.432 68.868 -0.101 0.000 0.862 288 T HN 0.445 nan 8.240 nan 0.000 0.438 289 A N 1.551 124.325 122.820 -0.077 0.000 1.883 289 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 289 A C 2.303 179.860 177.584 -0.045 0.000 1.186 289 A CA 1.943 53.948 52.037 -0.054 0.000 0.624 289 A CB -0.759 18.208 19.000 -0.055 0.000 0.822 289 A HN 0.639 nan 8.150 nan 0.000 0.444 290 Q N -0.656 119.106 119.800 -0.064 0.000 2.050 290 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 290 Q C 2.440 178.407 176.000 -0.056 0.000 0.980 290 Q CA 1.382 57.150 55.803 -0.057 0.000 0.840 290 Q CB -0.447 28.249 28.738 -0.069 0.000 0.898 290 Q HN 0.671 nan 8.270 nan 0.000 0.424 291 A N 1.493 124.236 122.820 -0.128 0.000 1.908 291 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 291 A C 2.376 180.028 177.584 0.113 0.000 1.181 291 A CA 1.668 53.580 52.037 -0.208 0.000 0.627 291 A CB -0.856 17.769 19.000 -0.623 0.000 0.818 291 A HN 0.406 nan 8.150 nan 0.000 0.445 292 A N -0.112 122.765 122.820 0.096 0.000 1.908 292 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 292 A C 2.524 180.177 177.584 0.115 0.000 1.181 292 A CA 2.287 54.413 52.037 0.147 0.000 0.627 292 A CB -1.069 17.973 19.000 0.070 0.000 0.818 292 A HN 1.082 nan 8.150 nan 0.000 0.445 293 A N -0.094 122.765 122.820 0.064 0.000 1.858 293 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 293 A C 2.562 180.184 177.584 0.064 0.000 1.190 293 A CA 2.338 54.400 52.037 0.042 0.000 0.617 293 A CB -1.244 17.765 19.000 0.015 0.000 0.827 293 A HN 1.194 nan 8.150 nan 0.000 0.443 294 A N -0.608 122.269 122.820 0.094 0.000 1.903 294 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 294 A C 2.158 179.840 177.584 0.164 0.000 1.191 294 A CA 2.065 54.177 52.037 0.126 0.000 0.638 294 A CB -0.710 18.398 19.000 0.180 0.000 0.823 294 A HN 0.621 nan 8.150 nan 0.000 0.451 295 L N -0.361 121.024 121.223 0.271 0.000 2.005 295 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 295 L C 2.535 179.447 176.870 0.070 0.000 1.072 295 L CA 1.902 56.843 54.840 0.168 0.000 0.744 295 L CB -0.793 41.327 42.059 0.103 0.000 0.895 295 L HN 0.354 nan 8.230 nan 0.000 0.433 296 R N -0.770 119.760 120.500 0.051 0.000 2.094 296 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 296 R C 2.416 178.707 176.300 -0.014 0.000 1.137 296 R CA 1.905 58.010 56.100 0.009 0.000 0.943 296 R CB -0.564 29.743 30.300 0.013 0.000 0.850 296 R HN 0.351 nan 8.270 nan 0.000 0.433 297 R N -0.251 120.241 120.500 -0.014 0.000 2.159 297 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 297 R C 0.923 177.154 176.300 -0.114 0.000 1.131 297 R CA 1.270 57.342 56.100 -0.047 0.000 0.982 297 R CB -0.113 30.169 30.300 -0.029 0.000 0.868 297 R HN 0.583 nan 8.270 nan 0.000 0.453 298 G N 0.873 109.587 108.800 -0.145 0.000 2.132 298 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.228 298 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.228 298 G C -0.517 174.024 174.900 -0.598 0.000 1.000 298 G CA 0.264 45.104 45.100 -0.432 0.000 0.693 298 G HN 0.440 nan 8.290 nan 0.000 0.515 299 D N -0.117 120.139 120.400 -0.241 0.000 2.494 299 D HA 0.454 5.094 4.640 -0.000 0.000 0.217 299 D C 1.397 177.684 176.300 -0.021 0.000 1.153 299 D CA -0.621 53.278 54.000 -0.168 0.000 0.954 299 D CB -0.316 40.453 40.800 -0.051 0.000 1.034 299 D HN 0.467 nan 8.370 nan 0.000 0.518 300 Y N 1.287 121.470 120.300 -0.195 0.000 2.293 300 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 300 Y C 2.500 178.267 175.900 -0.222 0.000 1.137 300 Y CA 0.046 57.918 58.100 -0.380 0.000 1.202 300 Y CB 0.202 38.090 38.460 -0.953 0.000 0.990 300 Y HN 0.249 nan 8.280 nan 0.000 0.537 301 R N 0.459 120.972 120.500 0.022 0.000 2.070 301 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 301 R C 2.601 178.990 176.300 0.148 0.000 1.138 301 R CA 1.310 57.507 56.100 0.161 0.000 0.936 301 R CB -0.565 29.815 30.300 0.133 0.000 0.839 301 R HN 0.316 nan 8.270 nan 0.000 0.429 302 A N 0.523 123.402 122.820 0.098 0.000 1.883 302 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 302 A C 1.990 179.618 177.584 0.072 0.000 1.186 302 A CA 1.319 53.397 52.037 0.068 0.000 0.624 302 A CB -0.824 18.199 19.000 0.039 0.000 0.822 302 A HN 0.413 nan 8.150 nan 0.000 0.444 303 F N 0.936 120.900 119.950 0.022 0.000 2.045 303 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 303 F C 2.422 178.246 175.800 0.041 0.000 1.114 303 F CA 2.138 60.154 58.000 0.027 0.000 1.207 303 F CB -0.674 38.347 39.000 0.035 0.000 0.964 303 F HN 0.240 nan 8.300 nan 0.000 0.486 304 G N -0.708 108.272 108.800 0.300 0.000 2.422 304 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 304 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 304 G C 1.782 176.742 174.900 0.099 0.000 1.146 304 G CA 0.723 45.964 45.100 0.236 0.000 0.769 304 G HN 0.305 nan 8.290 nan 0.000 0.547 305 R N -0.580 119.965 120.500 0.074 0.000 2.091 305 R HA 0.038 4.378 4.340 -0.000 0.000 0.238 305 R C 1.096 177.385 176.300 -0.020 0.000 1.136 305 R CA 0.239 56.358 56.100 0.032 0.000 0.959 305 R CB -0.425 29.892 30.300 0.028 0.000 0.856 305 R HN 0.287 nan 8.270 nan 0.000 0.437 309 E N 0.750 120.970 120.200 0.033 0.000 2.077 309 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 309 E C 2.113 178.733 176.600 0.034 0.000 0.989 309 E CA 1.615 58.029 56.400 0.023 0.000 0.800 309 E CB -0.079 29.616 29.700 -0.008 0.000 0.746 309 E HN 0.499 nan 8.360 nan 0.000 0.452 310 S N 0.222 115.940 115.700 0.031 0.000 2.353 310 S HA -0.268 4.202 4.470 -0.000 0.000 0.222 310 S C 1.970 176.617 174.600 0.078 0.000 1.035 310 S CA 1.835 60.068 58.200 0.055 0.000 1.025 310 S CB -0.296 62.925 63.200 0.034 0.000 0.902 310 S HN 0.393 nan 8.310 nan 0.000 0.440 311 H N 1.100 120.177 119.070 0.011 0.000 2.289 311 H HA -0.004 4.552 4.556 -0.000 0.000 0.296 311 H C 2.410 177.736 175.328 -0.003 0.000 1.091 311 H CA 2.266 58.314 56.048 -0.000 0.000 1.274 311 H CB -0.180 29.582 29.762 0.001 0.000 1.364 311 H HN 0.277 nan 8.280 nan 0.000 0.490 312 R N -0.431 120.063 120.500 -0.010 0.000 2.096 312 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 312 R C 2.736 178.983 176.300 -0.088 0.000 1.139 312 R CA 1.458 57.523 56.100 -0.058 0.000 0.952 312 R CB -0.667 29.642 30.300 0.016 0.000 0.854 312 R HN 0.288 nan 8.270 nan 0.000 0.436 313 S N 0.862 116.550 115.700 -0.020 0.000 2.365 313 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 313 S C 1.956 176.511 174.600 -0.075 0.000 1.039 313 S CA 1.228 59.456 58.200 0.046 0.000 1.033 313 S CB -0.171 63.155 63.200 0.210 0.000 0.887 313 S HN 0.235 nan 8.310 nan 0.000 0.447 314 L N 0.801 121.907 121.223 -0.195 0.000 2.141 314 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 314 L C 2.779 179.437 176.870 -0.355 0.000 1.094 314 L CA 1.512 56.123 54.840 -0.382 0.000 0.763 314 L CB -0.362 41.511 42.059 -0.309 0.000 0.908 314 L HN 0.370 nan 8.230 nan 0.000 0.437 315 R N -0.544 119.726 120.500 -0.385 0.000 2.112 315 R HA -0.080 4.260 4.340 -0.000 0.000 0.216 315 R C 1.267 177.473 176.300 -0.157 0.000 1.080 315 R CA 1.333 57.249 56.100 -0.307 0.000 0.996 315 R CB 0.149 30.220 30.300 -0.382 0.000 0.902 315 R HN 0.235 nan 8.270 nan 0.000 0.449 316 D N 0.118 120.446 120.400 -0.121 0.000 2.338 316 D HA -0.012 4.628 4.640 -0.000 0.000 0.224 316 D C 1.077 177.348 176.300 -0.049 0.000 0.967 316 D CA 0.693 54.657 54.000 -0.061 0.000 0.896 316 D CB 0.011 40.792 40.800 -0.032 0.000 1.028 316 D HN 0.132 nan 8.370 nan 0.000 0.493 317 D N -0.665 119.709 120.400 -0.045 0.000 2.197 317 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 317 D C 1.683 177.943 176.300 -0.068 0.000 0.963 317 D CA 0.628 54.612 54.000 -0.027 0.000 0.864 317 D CB -0.130 40.684 40.800 0.022 0.000 1.009 317 D HN 0.152 nan 8.370 nan 0.000 0.479 318 Y N 1.006 121.155 120.300 -0.251 0.000 2.420 318 Y HA 0.008 4.558 4.550 -0.000 0.000 0.292 318 Y C 0.119 175.853 175.900 -0.277 0.000 1.119 318 Y CA 0.827 58.728 58.100 -0.333 0.000 1.229 318 Y CB 0.386 38.450 38.460 -0.660 0.000 1.026 318 Y HN -0.081 nan 8.280 nan 0.000 0.554 319 E N -0.673 119.454 120.200 -0.122 0.000 2.246 319 E HA -0.182 4.168 4.350 -0.000 0.000 0.211 319 E C 0.209 176.690 176.600 -0.198 0.000 1.278 319 E CA 0.423 56.761 56.400 -0.104 0.000 0.694 319 E CB -1.648 28.036 29.700 -0.027 0.000 1.166 319 E HN 0.398 nan 8.360 nan 0.000 0.370 320 V N -3.646 116.025 119.914 -0.404 0.000 3.432 320 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 320 V C 0.994 176.664 176.094 -0.707 0.000 1.464 320 V CA 0.311 62.069 62.300 -0.903 0.000 1.046 320 V CB 1.333 32.752 31.823 -0.672 0.000 0.887 320 V HN 0.216 nan 8.190 nan 0.000 0.441 321 S N 0.547 116.041 115.700 -0.344 0.000 2.562 321 S HA 0.597 5.067 4.470 -0.000 0.000 0.256 321 S C 0.213 174.819 174.600 0.009 0.000 1.248 321 S CA 0.552 58.669 58.200 -0.138 0.000 0.988 321 S CB 1.177 64.317 63.200 -0.100 0.000 1.035 321 S HN 1.411 nan 8.310 nan 0.000 0.548 322 C N -0.731 118.640 119.300 0.119 0.000 3.302 322 C HA 0.567 5.027 4.460 -0.000 0.000 0.347 322 C C -2.270 172.833 174.990 0.189 0.000 1.218 322 C CA -1.278 57.872 59.018 0.220 0.000 1.234 322 C CB 0.547 28.502 27.740 0.358 0.000 1.551 322 C HN 0.571 nan 8.230 nan 0.000 0.501 323 P HA -0.130 nan 4.420 nan 0.000 0.215 323 P C 1.140 178.542 177.300 0.170 0.000 1.157 323 P CA 2.199 65.400 63.100 0.169 0.000 0.874 323 P CB 0.173 31.970 31.700 0.161 0.000 0.790 324 E N -0.616 119.705 120.200 0.202 0.000 2.153 324 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 324 E C 2.171 178.778 176.600 0.012 0.000 0.988 324 E CA 0.801 57.309 56.400 0.179 0.000 0.811 324 E CB -0.843 28.986 29.700 0.215 0.000 0.746 324 E HN 0.220 nan 8.360 nan 0.000 0.466 325 L N 0.890 122.141 121.223 0.047 0.000 2.044 325 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 325 L C 1.542 178.418 176.870 0.011 0.000 1.075 325 L CA 1.204 56.053 54.840 0.015 0.000 0.747 325 L CB -0.422 41.700 42.059 0.105 0.000 0.903 325 L HN 0.161 nan 8.230 nan 0.000 0.435 326 D N -0.579 119.895 120.400 0.123 0.000 2.178 326 D HA -0.225 4.415 4.640 -0.000 0.000 0.202 326 D C 2.016 178.350 176.300 0.057 0.000 0.974 326 D CA 0.842 54.932 54.000 0.151 0.000 0.841 326 D CB -0.163 40.760 40.800 0.204 0.000 0.953 326 D HN 0.367 nan 8.370 nan 0.000 0.478 327 Q N 0.272 120.108 119.800 0.060 0.000 2.046 327 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 327 Q C 2.306 178.309 176.000 0.005 0.000 0.975 327 Q CA 0.763 56.608 55.803 0.071 0.000 0.836 327 Q CB -0.086 28.749 28.738 0.162 0.000 0.896 327 Q HN 0.258 nan 8.270 nan 0.000 0.428 328 L N -0.103 121.052 121.223 -0.112 0.000 2.046 328 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 328 L C 2.419 179.224 176.870 -0.109 0.000 1.077 328 L CA 0.862 55.597 54.840 -0.176 0.000 0.747 328 L CB -0.388 41.482 42.059 -0.314 0.000 0.896 328 L HN 0.168 nan 8.230 nan 0.000 0.432 329 V N -0.329 119.494 119.914 -0.151 0.000 2.270 329 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 329 V C 2.408 178.450 176.094 -0.087 0.000 1.043 329 V CA 1.883 64.072 62.300 -0.185 0.000 1.014 329 V CB -0.424 31.143 31.823 -0.427 0.000 0.645 329 V HN 0.444 nan 8.190 nan 0.000 0.447 330 E N 0.028 120.201 120.200 -0.045 0.000 2.070 330 E HA -0.282 4.067 4.350 -0.000 0.000 0.197 330 E C 2.271 178.878 176.600 0.012 0.000 1.004 330 E CA 1.593 57.994 56.400 0.002 0.000 0.805 330 E CB -0.312 29.407 29.700 0.032 0.000 0.744 330 E HN 0.571 nan 8.360 nan 0.000 0.451 331 A N 0.965 123.801 122.820 0.027 0.000 1.883 331 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 331 A C 2.359 179.998 177.584 0.091 0.000 1.186 331 A CA 2.125 54.201 52.037 0.065 0.000 0.624 331 A CB -0.884 18.160 19.000 0.074 0.000 0.822 331 A HN 0.412 nan 8.150 nan 0.000 0.444 332 A N -0.223 122.615 122.820 0.029 0.000 1.858 332 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 332 A C 2.125 179.685 177.584 -0.041 0.000 1.190 332 A CA 1.471 53.506 52.037 -0.003 0.000 0.617 332 A CB -0.756 18.235 19.000 -0.015 0.000 0.827 332 A HN 0.481 nan 8.150 nan 0.000 0.443 333 L N -0.672 120.531 121.223 -0.033 0.000 2.189 333 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 333 L C 2.833 179.667 176.870 -0.059 0.000 1.097 333 L CA 1.026 55.845 54.840 -0.035 0.000 0.764 333 L CB -0.490 41.559 42.059 -0.015 0.000 0.900 333 L HN 0.472 nan 8.230 nan 0.000 0.436 334 A N -0.727 122.048 122.820 -0.075 0.000 2.167 334 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 334 A C 0.973 178.405 177.584 -0.254 0.000 1.151 334 A CA 0.181 52.139 52.037 -0.131 0.000 0.735 334 A CB -0.215 18.728 19.000 -0.095 0.000 0.802 334 A HN 0.134 nan 8.150 nan 0.000 0.467 335 V N 2.473 122.227 119.914 -0.267 0.000 2.406 335 V HA 0.244 4.364 4.120 -0.000 0.000 0.272 335 V C -2.446 173.540 176.094 -0.179 0.000 1.043 335 V CA -1.937 60.171 62.300 -0.320 0.000 0.915 335 V CB 0.887 32.475 31.823 -0.392 0.000 0.988 335 V HN 0.200 nan 8.190 nan 0.000 0.466 336 P HA 0.289 nan 4.420 nan 0.000 0.267 336 P C 0.941 178.164 177.300 -0.128 0.000 1.205 336 P CA 0.958 63.998 63.100 -0.099 0.000 0.765 336 P CB 1.014 32.682 31.700 -0.053 0.000 0.828 337 G N 1.571 110.243 108.800 -0.212 0.000 2.278 337 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.210 337 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.210 337 G C -0.119 174.459 174.900 -0.537 0.000 1.000 337 G CA -0.299 44.610 45.100 -0.319 0.000 0.635 337 G HN 0.507 nan 8.290 nan 0.000 0.495 338 V N 1.988 121.691 119.914 -0.351 0.000 2.508 338 V HA 0.386 4.506 4.120 -0.000 0.000 0.281 338 V C 1.244 177.168 176.094 -0.283 0.000 1.041 338 V CA 0.334 62.466 62.300 -0.280 0.000 1.016 338 V CB 0.745 32.485 31.823 -0.139 0.000 0.984 338 V HN 0.359 nan 8.190 nan 0.000 0.478 339 Y N 3.036 123.356 120.300 0.032 0.000 2.389 339 Y HA 0.478 5.028 4.550 -0.000 0.000 0.292 339 Y C 1.402 177.344 175.900 0.070 0.000 1.117 339 Y CA 0.697 58.837 58.100 0.067 0.000 1.195 339 Y CB 0.456 38.980 38.460 0.107 0.000 1.076 339 Y HN 0.738 nan 8.280 nan 0.000 0.548 340 G N -1.141 107.785 108.800 0.209 0.000 2.489 340 G HA2 0.451 4.411 3.960 -0.000 0.000 0.291 340 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 340 G C -1.692 173.265 174.900 0.095 0.000 1.487 340 G CA -0.534 44.649 45.100 0.139 0.000 0.795 340 G HN -0.123 nan 8.290 nan 0.000 0.513 341 S N -1.195 114.532 115.700 0.045 0.000 2.550 341 S HA 0.924 5.394 4.470 -0.000 0.000 0.270 341 S C -0.423 174.148 174.600 -0.048 0.000 1.145 341 S CA -0.505 57.694 58.200 -0.002 0.000 0.852 341 S CB 1.686 64.859 63.200 -0.045 0.000 1.119 341 S HN 1.385 nan 8.310 nan 0.000 0.465 345 G N 0.624 109.446 108.800 0.037 0.000 2.645 345 G HA2 0.069 4.029 3.960 -0.000 0.000 0.239 345 G HA3 0.069 4.029 3.960 -0.000 0.000 0.239 345 G C 1.104 176.043 174.900 0.065 0.000 1.331 345 G CA 0.549 45.673 45.100 0.040 0.000 0.890 345 G HN 1.834 nan 8.290 nan 0.000 0.572 346 G N -0.466 108.405 108.800 0.119 0.000 2.448 346 G HA2 0.462 4.422 3.960 -0.000 0.000 0.219 346 G HA3 0.462 4.422 3.960 -0.000 0.000 0.219 346 G C 1.809 176.894 174.900 0.308 0.000 1.127 346 G CA 1.962 47.224 45.100 0.270 0.000 0.766 346 G HN 2.756 nan 8.290 nan 0.000 0.552 347 G N -1.920 106.967 108.800 0.144 0.000 2.526 347 G HA2 0.092 4.052 3.960 -0.000 0.000 0.250 347 G HA3 0.092 4.052 3.960 -0.000 0.000 0.250 347 G C 0.296 175.240 174.900 0.074 0.000 1.289 347 G CA -0.240 44.850 45.100 -0.016 0.000 0.947 347 G HN 0.897 nan 8.290 nan 0.000 0.517 348 F N -0.536 119.495 119.950 0.136 0.000 3.034 348 F HA -0.002 4.525 4.527 -0.000 0.000 0.286 348 F C 1.770 177.609 175.800 0.065 0.000 0.804 348 F CA 2.286 60.377 58.000 0.152 0.000 1.161 348 F CB -1.280 37.819 39.000 0.165 0.000 1.317 348 F HN 2.313 nan 8.300 nan 0.000 0.453 349 G N -1.639 107.241 108.800 0.133 0.000 2.278 349 G HA2 0.512 4.472 3.960 -0.000 0.000 0.265 349 G HA3 0.512 4.472 3.960 -0.000 0.000 0.265 349 G C 0.339 175.248 174.900 0.015 0.000 1.329 349 G CA 0.263 45.358 45.100 -0.008 0.000 1.017 349 G HN 1.564 nan 8.290 nan 0.000 0.472 350 G N -1.555 107.240 108.800 -0.008 0.000 2.514 350 G HA2 0.031 3.991 3.960 -0.000 0.000 0.265 350 G HA3 0.031 3.991 3.960 -0.000 0.000 0.265 350 G C 0.618 175.514 174.900 -0.008 0.000 1.150 350 G CA 1.061 46.166 45.100 0.008 0.000 0.959 350 G HN 2.071 nan 8.290 nan 0.000 0.556 351 C N 0.501 119.806 119.300 0.008 0.000 2.486 351 C HA 0.913 5.373 4.460 -0.000 0.000 0.348 351 C C 0.831 175.819 174.990 -0.003 0.000 1.203 351 C CA 0.500 59.519 59.018 0.003 0.000 1.911 351 C CB 1.259 29.022 27.740 0.038 0.000 2.340 351 C HN 1.337 nan 8.230 nan 0.000 0.511 352 T N -0.881 113.662 114.554 -0.018 0.000 2.863 352 T HA 0.650 5.000 4.350 -0.000 0.000 0.285 352 T C -1.012 173.697 174.700 0.015 0.000 1.009 352 T CA -0.551 61.535 62.100 -0.023 0.000 0.989 352 T CB 1.474 70.296 68.868 -0.078 0.000 1.004 352 T HN 0.731 nan 8.240 nan 0.000 0.455 353 V N 2.763 122.691 119.914 0.024 0.000 2.495 353 V HA 0.748 4.868 4.120 -0.000 0.000 0.298 353 V C -0.665 175.458 176.094 0.048 0.000 1.031 353 V CA -0.080 62.248 62.300 0.046 0.000 0.871 353 V CB 1.794 33.650 31.823 0.056 0.000 0.988 353 V HN 1.217 nan 8.190 nan 0.000 0.432 354 T N 7.426 122.013 114.554 0.054 0.000 2.863 354 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 354 T C -0.940 173.798 174.700 0.062 0.000 1.009 354 T CA -0.291 61.842 62.100 0.055 0.000 0.989 354 T CB 1.522 70.413 68.868 0.039 0.000 1.004 354 T HN 0.601 nan 8.240 nan 0.000 0.455 355 L N 5.123 126.406 121.223 0.099 0.000 2.333 355 L HA 0.740 5.080 4.340 -0.000 0.000 0.280 355 L C -1.224 175.783 176.870 0.228 0.000 1.004 355 L CA -0.535 54.379 54.840 0.123 0.000 0.820 355 L CB 1.137 43.271 42.059 0.126 0.000 1.247 355 L HN 0.538 nan 8.230 nan 0.000 0.416 356 L N 1.062 122.407 121.223 0.203 0.000 2.816 356 L HA 0.594 4.933 4.340 -0.000 0.000 0.262 356 L C -1.000 175.952 176.870 0.136 0.000 1.106 356 L CA -1.064 53.797 54.840 0.036 0.000 0.973 356 L CB 0.925 42.906 42.059 -0.129 0.000 1.570 356 L HN 0.474 nan 8.230 nan 0.000 0.379 357 E N 0.599 120.744 120.200 -0.092 0.000 2.194 357 E HA 0.523 4.873 4.350 -0.000 0.000 0.284 357 E C 0.762 177.365 176.600 0.005 0.000 1.035 357 E CA 0.026 56.452 56.400 0.044 0.000 0.836 357 E CB 1.653 31.338 29.700 -0.025 0.000 1.070 357 E HN 0.760 nan 8.360 nan 0.000 0.401 358 A N 3.294 126.130 122.820 0.025 0.000 2.093 358 A HA -0.272 4.048 4.320 -0.000 0.000 0.222 358 A C 2.227 179.806 177.584 -0.008 0.000 1.162 358 A CA 2.195 54.233 52.037 0.001 0.000 0.655 358 A CB -0.556 18.446 19.000 0.004 0.000 0.805 358 A HN 0.643 nan 8.150 nan 0.000 0.461 359 S N -0.260 115.438 115.700 -0.003 0.000 2.402 359 S HA 0.111 4.581 4.470 -0.000 0.000 0.229 359 S C 1.985 176.575 174.600 -0.015 0.000 1.021 359 S CA 1.270 59.465 58.200 -0.008 0.000 0.974 359 S CB -0.449 62.750 63.200 -0.003 0.000 0.800 359 S HN 0.928 nan 8.310 nan 0.000 0.484 360 A N 1.370 124.173 122.820 -0.029 0.000 2.067 360 A HA 0.535 4.855 4.320 -0.000 0.000 0.217 360 A C 2.461 180.019 177.584 -0.043 0.000 1.156 360 A CA 1.214 53.233 52.037 -0.031 0.000 0.683 360 A CB -1.309 17.647 19.000 -0.073 0.000 0.808 360 A HN 0.894 nan 8.150 nan 0.000 0.455 361 A N 1.198 123.984 122.820 -0.058 0.000 1.909 361 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 361 A C 0.374 177.882 177.584 -0.128 0.000 1.223 361 A CA 2.297 54.279 52.037 -0.092 0.000 0.658 361 A CB -1.834 17.120 19.000 -0.077 0.000 0.831 361 A HN 0.496 nan 8.150 nan 0.000 0.462 362 P HA -0.173 nan 4.420 nan 0.000 0.214 362 P C 1.570 178.855 177.300 -0.025 0.000 1.162 362 P CA 1.650 64.703 63.100 -0.078 0.000 0.879 362 P CB -0.462 31.217 31.700 -0.035 0.000 0.786 363 H N 0.272 119.297 119.070 -0.074 0.000 2.319 363 H HA -0.060 4.496 4.556 -0.000 0.000 0.297 363 H C 0.911 176.230 175.328 -0.015 0.000 1.097 363 H CA 0.765 56.791 56.048 -0.036 0.000 1.285 363 H CB -0.308 29.430 29.762 -0.041 0.000 1.368 363 H HN -0.007 nan 8.280 nan 0.000 0.495 367 H N 1.589 120.676 119.070 0.027 0.000 2.321 367 H HA -0.114 4.442 4.556 -0.000 0.000 0.295 367 H C 1.852 177.296 175.328 0.194 0.000 1.102 367 H CA 2.565 58.637 56.048 0.040 0.000 1.266 367 H CB 0.067 29.613 29.762 -0.360 0.000 1.363 367 H HN 0.162 nan 8.280 nan 0.000 0.492 368 I N 0.516 121.181 120.570 0.159 0.000 2.286 368 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 368 I C 2.813 179.083 176.117 0.255 0.000 1.115 368 I CA 1.265 62.694 61.300 0.215 0.000 1.392 368 I CB -0.247 37.946 38.000 0.323 0.000 1.065 368 I HN 0.236 nan 8.210 nan 0.000 0.418 369 Q N 1.240 121.228 119.800 0.314 0.000 2.079 369 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 369 Q C 1.971 178.030 176.000 0.098 0.000 0.974 369 Q CA 1.713 57.665 55.803 0.249 0.000 0.840 369 Q CB -0.112 28.796 28.738 0.284 0.000 0.898 369 Q HN 0.429 nan 8.270 nan 0.000 0.430 370 E N -0.900 119.317 120.200 0.027 0.000 2.049 370 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 370 E C 1.647 178.003 176.600 -0.406 0.000 1.007 370 E CA 1.473 57.756 56.400 -0.195 0.000 0.809 370 E CB -0.121 29.419 29.700 -0.267 0.000 0.749 370 E HN 0.577 nan 8.360 nan 0.000 0.450 371 H N -1.889 117.125 119.070 -0.093 0.000 2.539 371 H HA -0.024 4.532 4.556 -0.000 0.000 0.267 371 H C -0.137 175.240 175.328 0.082 0.000 0.982 371 H CA 0.151 56.169 56.048 -0.050 0.000 1.146 371 H CB 0.130 29.810 29.762 -0.136 0.000 1.382 371 H HN 0.118 nan 8.280 nan 0.000 0.577 372 Y N 1.707 122.000 120.300 -0.012 0.000 2.367 372 Y HA 0.346 4.896 4.550 -0.000 0.000 0.342 372 Y C 1.019 176.899 175.900 -0.033 0.000 0.979 372 Y CA -1.612 56.481 58.100 -0.012 0.000 1.161 372 Y CB 0.942 39.389 38.460 -0.022 0.000 1.155 372 Y HN 0.019 nan 8.280 nan 0.000 0.503 373 G N 3.710 112.305 108.800 -0.342 0.000 3.452 373 G HA2 0.441 4.401 3.960 -0.000 0.000 0.258 373 G HA3 0.441 4.401 3.960 -0.000 0.000 0.258 373 G C 0.265 174.748 174.900 -0.694 0.000 1.305 373 G CA 0.442 45.310 45.100 -0.386 0.000 1.514 373 G HN 1.021 nan 8.290 nan 0.000 0.593 374 G N -1.259 106.796 108.800 -1.241 0.000 2.554 374 G HA2 0.470 4.430 3.960 -0.000 0.000 0.306 374 G HA3 0.470 4.430 3.960 -0.000 0.000 0.306 374 G C -1.212 173.288 174.900 -0.665 0.000 1.320 374 G CA -0.458 44.020 45.100 -1.037 0.000 0.800 374 G HN 0.033 nan 8.290 nan 0.000 0.481 375 T N 1.202 115.640 114.554 -0.193 0.000 2.853 375 T HA 0.641 4.991 4.350 -0.000 0.000 0.317 375 T C 0.419 175.175 174.700 0.093 0.000 1.059 375 T CA 0.285 62.375 62.100 -0.017 0.000 0.954 375 T CB 0.610 69.450 68.868 -0.047 0.000 0.994 375 T HN 0.960 nan 8.240 nan 0.000 0.479 376 A N 3.500 126.370 122.820 0.083 0.000 2.340 376 A HA 0.684 5.004 4.320 -0.000 0.000 0.268 376 A C 0.539 177.866 177.584 -0.429 0.000 1.100 376 A CA -0.406 51.501 52.037 -0.217 0.000 0.803 376 A CB 0.423 19.128 19.000 -0.490 0.000 1.043 376 A HN 0.628 nan 8.150 nan 0.000 0.488 377 T N 1.730 116.008 114.554 -0.461 0.000 2.855 377 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 377 T C -0.823 173.516 174.700 -0.602 0.000 1.007 377 T CA 0.158 61.986 62.100 -0.453 0.000 1.009 377 T CB 0.413 69.079 68.868 -0.336 0.000 0.983 377 T HN 0.367 nan 8.240 nan 0.000 0.455 378 F N 1.477 121.225 119.950 -0.337 0.000 2.523 378 F HA 0.674 5.201 4.527 -0.000 0.000 0.329 378 F C -0.578 174.937 175.800 -0.476 0.000 1.061 378 F CA -0.964 56.870 58.000 -0.278 0.000 0.967 378 F CB 1.488 40.414 39.000 -0.124 0.000 1.218 378 F HN 0.492 nan 8.300 nan 0.000 0.480 379 Y N 1.593 122.008 120.300 0.190 0.000 2.433 379 Y HA 0.446 4.996 4.550 -0.000 0.000 0.337 379 Y C -0.786 175.160 175.900 0.077 0.000 1.026 379 Y CA -0.826 57.333 58.100 0.099 0.000 1.037 379 Y CB 1.797 40.290 38.460 0.054 0.000 1.245 379 Y HN 0.343 nan 8.280 nan 0.000 0.443 380 L N 3.711 125.060 121.223 0.210 0.000 2.353 380 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 380 L C -0.338 176.583 176.870 0.085 0.000 1.085 380 L CA -0.216 54.689 54.840 0.108 0.000 0.938 380 L CB 0.350 42.444 42.059 0.058 0.000 1.312 380 L HN 0.664 nan 8.230 nan 0.000 0.429 381 S N 2.201 117.945 115.700 0.073 0.000 2.564 381 S HA 0.278 4.748 4.470 -0.000 0.000 0.278 381 S C -0.151 174.453 174.600 0.007 0.000 1.333 381 S CA -0.439 57.781 58.200 0.033 0.000 1.048 381 S CB 1.007 64.218 63.200 0.018 0.000 0.900 381 S HN 0.439 nan 8.310 nan 0.000 0.505 382 Q N 1.038 120.838 119.800 0.001 0.000 2.337 382 Q HA 0.445 4.785 4.340 -0.000 0.000 0.270 382 Q C -0.715 175.282 176.000 -0.005 0.000 1.043 382 Q CA -0.650 55.150 55.803 -0.005 0.000 0.794 382 Q CB 2.117 30.856 28.738 0.002 0.000 1.281 382 Q HN 0.813 nan 8.270 nan 0.000 0.446 383 A N 1.906 124.723 122.820 -0.005 0.000 2.537 383 A HA 0.421 4.741 4.320 -0.000 0.000 0.260 383 A C 0.046 177.642 177.584 0.020 0.000 1.082 383 A CA 0.624 52.667 52.037 0.011 0.000 0.765 383 A CB -0.110 18.904 19.000 0.023 0.000 1.019 383 A HN 0.711 nan 8.150 nan 0.000 0.507 384 A N 2.522 125.349 122.820 0.012 0.000 2.352 384 A HA 0.673 4.993 4.320 -0.000 0.000 0.299 384 A C 0.167 177.756 177.584 0.010 0.000 1.160 384 A CA -0.605 51.437 52.037 0.007 0.000 0.933 384 A CB 0.526 19.522 19.000 -0.006 0.000 1.387 384 A HN 0.815 nan 8.150 nan 0.000 0.487 385 D N -1.380 119.020 120.400 0.000 0.000 2.387 385 D HA 0.501 5.141 4.640 -0.000 0.000 0.255 385 D C 0.633 176.931 176.300 -0.004 0.000 1.081 385 D CA 0.394 54.392 54.000 -0.004 0.000 0.994 385 D CB 1.792 42.585 40.800 -0.011 0.000 1.127 385 D HN 0.591 nan 8.370 nan 0.000 0.513 386 G N -0.445 108.352 108.800 -0.005 0.000 2.504 386 G HA2 0.453 4.413 3.960 -0.000 0.000 0.257 386 G HA3 0.453 4.413 3.960 -0.000 0.000 0.257 386 G C -0.469 174.427 174.900 -0.007 0.000 1.451 386 G CA -0.071 45.027 45.100 -0.004 0.000 1.059 386 G HN 0.555 nan 8.290 nan 0.000 0.550 387 A N -0.594 122.223 122.820 -0.005 0.000 2.511 387 A HA 0.506 4.826 4.320 -0.000 0.000 0.242 387 A C 0.379 177.964 177.584 0.001 0.000 1.069 387 A CA 0.364 52.402 52.037 0.002 0.000 0.763 387 A CB 0.046 19.054 19.000 0.014 0.000 1.001 387 A HN 0.552 nan 8.150 nan 0.000 0.498 388 K N 1.183 121.583 120.400 -0.000 0.000 2.480 388 K HA 0.622 4.942 4.320 -0.000 0.000 0.258 388 K C -1.489 175.107 176.600 -0.006 0.000 0.990 388 K CA -0.924 55.360 56.287 -0.005 0.000 0.857 388 K CB 2.131 34.626 32.500 -0.009 0.000 1.384 388 K HN 0.328 nan 8.250 nan 0.000 0.446 389 V N 2.461 122.368 119.914 -0.012 0.000 2.427 389 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 389 V C -0.263 175.818 176.094 -0.021 0.000 1.034 389 V CA -0.874 61.414 62.300 -0.019 0.000 0.893 389 V CB 1.047 32.853 31.823 -0.029 0.000 0.982 389 V HN 0.486 nan 8.190 nan 0.000 0.452 390 L N 5.092 126.302 121.223 -0.022 0.000 2.264 390 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 390 L C 0.094 176.949 176.870 -0.025 0.000 1.044 390 L CA -0.390 54.437 54.840 -0.022 0.000 0.807 390 L CB 0.974 43.020 42.059 -0.023 0.000 1.192 390 L HN 0.800 nan 8.230 nan 0.000 0.425 391 C N 3.054 122.341 119.300 -0.021 0.000 2.307 391 C HA 0.715 5.175 4.460 -0.000 0.000 0.340 391 C C 0.389 175.369 174.990 -0.016 0.000 1.275 391 C CA -1.297 57.708 59.018 -0.021 0.000 1.811 391 C CB -0.668 27.058 27.740 -0.022 0.000 2.372 391 C HN 0.665 nan 8.230 nan 0.000 0.531 392 L N 0.000 121.213 121.223 -0.017 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 392 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502