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 1nn0_1_A DATA FIRST_RESID 4 DATA SEQUENCE RRGALIVLEG VDRAGKSTQS RKLVEALCAA GHRAELLRFP ERSTEIGKLL DATA SEQUENCE SSYLQKKSDV EDHSVHLLFS ANRWEQVPLI KEKLSQGVTL VVDRYAFSGV DATA SEQUENCE AFTGAKENFS LDWCKQPDVG LPKPDLVLFL QLQLADAAKR GAFGHERYEN DATA SEQUENCE GAFQERALRC FHQLMKDTTL NWKMVDASKS IEAVHEDIRV LSEDAIATAT DATA SEQUENCE EKPLGELWK 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.304 176.300 0.007 0.000 0.893 4 R CA 0.000 56.105 56.100 0.008 0.000 0.921 4 R CB 0.000 30.308 30.300 0.013 0.000 0.687 5 R N 0.862 121.363 120.500 0.001 0.000 2.738 5 R HA 0.418 4.758 4.340 -0.000 0.000 0.268 5 R C 0.298 176.593 176.300 -0.008 0.000 1.062 5 R CA 0.077 56.175 56.100 -0.003 0.000 1.158 5 R CB 0.501 30.796 30.300 -0.008 0.000 1.046 5 R HN 0.416 nan 8.270 nan 0.000 0.493 6 G N -0.044 108.748 108.800 -0.013 0.000 2.599 6 G HA2 0.441 4.400 3.960 -0.000 0.000 0.264 6 G HA3 0.441 4.400 3.960 -0.000 0.000 0.264 6 G C -0.784 174.089 174.900 -0.045 0.000 1.200 6 G CA -0.481 44.603 45.100 -0.027 0.000 0.896 6 G HN 0.843 nan 8.290 nan 0.000 0.536 7 A N -0.669 122.111 122.820 -0.068 0.000 2.282 7 A HA 0.648 4.968 4.320 -0.000 0.000 0.319 7 A C -0.734 176.793 177.584 -0.095 0.000 1.121 7 A CA -0.512 51.476 52.037 -0.083 0.000 0.836 7 A CB 1.407 20.347 19.000 -0.100 0.000 1.146 7 A HN 0.935 nan 8.150 nan 0.000 0.494 8 L N 2.277 123.433 121.223 -0.111 0.000 2.294 8 L HA 0.628 4.968 4.340 -0.000 0.000 0.283 8 L C -1.055 175.715 176.870 -0.167 0.000 1.015 8 L CA -0.027 54.726 54.840 -0.146 0.000 0.831 8 L CB 0.464 42.422 42.059 -0.169 0.000 1.217 8 L HN 0.539 nan 8.230 nan 0.000 0.420 9 I N 5.816 126.293 120.570 -0.156 0.000 2.389 9 I HA 0.435 4.605 4.170 -0.000 0.000 0.288 9 I C -0.747 175.284 176.117 -0.143 0.000 0.999 9 I CA -0.790 60.424 61.300 -0.143 0.000 1.129 9 I CB 1.925 39.859 38.000 -0.110 0.000 1.288 9 I HN 0.240 nan 8.210 nan 0.000 0.444 10 V N 7.281 127.105 119.914 -0.151 0.000 2.513 10 V HA 0.423 4.543 4.120 -0.000 0.000 0.299 10 V C -0.296 175.776 176.094 -0.036 0.000 1.035 10 V CA -0.660 61.583 62.300 -0.094 0.000 0.889 10 V CB 2.121 33.908 31.823 -0.059 0.000 0.988 10 V HN 0.387 nan 8.190 nan 0.000 0.440 11 L N 5.058 126.290 121.223 0.016 0.000 2.287 11 L HA 0.587 4.927 4.340 -0.000 0.000 0.287 11 L C 0.174 177.084 176.870 0.068 0.000 1.022 11 L CA 0.278 55.128 54.840 0.017 0.000 0.814 11 L CB 1.268 43.326 42.059 -0.003 0.000 1.217 11 L HN 0.594 nan 8.230 nan 0.000 0.420 12 E N 1.641 121.873 120.200 0.053 0.000 2.339 12 E HA 0.916 5.266 4.350 -0.000 0.000 0.262 12 E C -0.388 175.990 176.600 -0.371 0.000 0.934 12 E CA -0.780 55.650 56.400 0.050 0.000 0.802 12 E CB 2.513 32.408 29.700 0.325 0.000 1.275 12 E HN 0.621 nan 8.360 nan 0.000 0.427 13 G N -0.666 107.743 108.800 -0.652 0.000 2.336 13 G HA2 0.242 4.201 3.960 -0.000 0.000 0.300 13 G HA3 0.242 4.201 3.960 -0.000 0.000 0.300 13 G C -0.588 173.959 174.900 -0.587 0.000 1.375 13 G CA -0.347 44.061 45.100 -1.155 0.000 0.885 13 G HN 0.437 nan 8.290 nan 0.000 0.599 14 V N -1.266 118.359 119.914 -0.480 0.000 3.185 14 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 14 V C 0.637 176.728 176.094 -0.005 0.000 1.090 14 V CA -0.005 62.238 62.300 -0.096 0.000 1.107 14 V CB 1.311 33.122 31.823 -0.021 0.000 1.061 14 V HN 0.832 nan 8.190 nan 0.000 0.480 15 D N 1.879 122.350 120.400 0.120 0.000 2.487 15 D HA 0.154 4.794 4.640 -0.000 0.000 0.243 15 D C 1.036 177.358 176.300 0.036 0.000 1.154 15 D CA 0.890 54.972 54.000 0.136 0.000 0.876 15 D CB 0.031 40.986 40.800 0.259 0.000 1.161 15 D HN 0.744 nan 8.370 nan 0.000 0.478 16 R N 1.786 122.298 120.500 0.020 0.000 3.951 16 R HA -0.259 4.081 4.340 -0.000 0.000 0.352 16 R C 0.956 177.235 176.300 -0.036 0.000 1.178 16 R CA 0.657 56.746 56.100 -0.018 0.000 0.949 16 R CB -2.183 28.086 30.300 -0.052 0.000 1.452 16 R HN 0.434 nan 8.270 nan 0.000 0.540 17 A N 0.436 123.227 122.820 -0.048 0.000 2.066 17 A HA 0.273 4.593 4.320 -0.000 0.000 0.218 17 A C 1.639 179.185 177.584 -0.064 0.000 1.157 17 A CA 1.699 53.691 52.037 -0.075 0.000 0.670 17 A CB 0.137 19.052 19.000 -0.142 0.000 0.804 17 A HN 1.039 nan 8.150 nan 0.000 0.453 18 G N -1.031 107.739 108.800 -0.051 0.000 2.157 18 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.118 18 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.118 18 G C 0.611 175.489 174.900 -0.035 0.000 1.032 18 G CA 0.411 45.489 45.100 -0.037 0.000 0.697 18 G HN 0.426 nan 8.290 nan 0.000 0.495 19 K N 0.540 120.916 120.400 -0.040 0.000 2.001 19 K HA -0.091 4.228 4.320 -0.000 0.000 0.214 19 K C 2.611 179.202 176.600 -0.015 0.000 1.050 19 K CA 1.943 58.213 56.287 -0.028 0.000 0.934 19 K CB -0.277 32.213 32.500 -0.016 0.000 0.718 19 K HN 0.293 nan 8.250 nan 0.000 0.443 20 S N 0.423 116.117 115.700 -0.010 0.000 2.368 20 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 20 S C 2.086 176.674 174.600 -0.021 0.000 1.029 20 S CA 1.660 59.852 58.200 -0.012 0.000 0.988 20 S CB -0.352 62.843 63.200 -0.007 0.000 0.838 20 S HN 0.341 nan 8.310 nan 0.000 0.462 21 T N 2.221 116.762 114.554 -0.023 0.000 2.737 21 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 21 T C 1.926 176.605 174.700 -0.035 0.000 1.038 21 T CA 1.029 63.110 62.100 -0.032 0.000 1.144 21 T CB -0.257 68.593 68.868 -0.031 0.000 0.866 21 T HN 0.267 nan 8.240 nan 0.000 0.434 22 Q N 1.137 120.926 119.800 -0.017 0.000 2.230 22 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 22 Q C 2.729 178.736 176.000 0.010 0.000 0.963 22 Q CA 1.284 57.093 55.803 0.010 0.000 0.866 22 Q CB -0.575 28.176 28.738 0.022 0.000 0.931 22 Q HN 0.689 nan 8.270 nan 0.000 0.452 23 S N 0.804 116.499 115.700 -0.007 0.000 2.355 23 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 23 S C 1.948 176.537 174.600 -0.018 0.000 1.031 23 S CA 0.638 58.831 58.200 -0.010 0.000 0.993 23 S CB -0.320 62.870 63.200 -0.017 0.000 0.859 23 S HN 0.277 nan 8.310 nan 0.000 0.453 24 R N 1.653 122.134 120.500 -0.030 0.000 2.083 24 R HA -0.028 4.312 4.340 -0.000 0.000 0.237 24 R C 2.531 178.799 176.300 -0.053 0.000 1.137 24 R CA 1.695 57.771 56.100 -0.040 0.000 0.951 24 R CB -0.330 29.943 30.300 -0.046 0.000 0.851 24 R HN 0.461 nan 8.270 nan 0.000 0.434 25 K N 0.328 120.676 120.400 -0.088 0.000 2.097 25 K HA -0.134 4.185 4.320 -0.000 0.000 0.205 25 K C 2.036 178.599 176.600 -0.063 0.000 1.050 25 K CA 0.846 57.022 56.287 -0.186 0.000 0.938 25 K CB -0.181 32.069 32.500 -0.418 0.000 0.718 25 K HN 0.030 nan 8.250 nan 0.000 0.442 26 L N 0.852 122.107 121.223 0.053 0.000 2.056 26 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 26 L C 1.924 178.835 176.870 0.068 0.000 1.078 26 L CA 1.487 56.407 54.840 0.133 0.000 0.749 26 L CB -0.276 41.828 42.059 0.075 0.000 0.901 26 L HN -0.120 nan 8.230 nan 0.000 0.433 27 V N -0.122 119.805 119.914 0.021 0.000 2.515 27 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 27 V C 2.574 178.681 176.094 0.021 0.000 1.058 27 V CA 1.790 64.097 62.300 0.011 0.000 1.064 27 V CB -0.619 31.199 31.823 -0.008 0.000 0.675 27 V HN 0.609 nan 8.190 nan 0.000 0.461 28 E N 0.555 120.761 120.200 0.009 0.000 2.051 28 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 28 E C 2.255 178.880 176.600 0.042 0.000 0.991 28 E CA 1.497 57.901 56.400 0.008 0.000 0.799 28 E CB -0.222 29.461 29.700 -0.027 0.000 0.748 28 E HN 0.547 nan 8.360 nan 0.000 0.449 29 A N 1.240 124.110 122.820 0.083 0.000 1.877 29 A HA -0.157 4.162 4.320 -0.000 0.000 0.216 29 A C 2.262 179.915 177.584 0.115 0.000 1.186 29 A CA 1.320 53.437 52.037 0.134 0.000 0.620 29 A CB -0.743 18.422 19.000 0.275 0.000 0.822 29 A HN 0.322 nan 8.150 nan 0.000 0.443 30 L N -0.778 120.511 121.223 0.111 0.000 2.012 30 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 30 L C 2.754 179.719 176.870 0.158 0.000 1.073 30 L CA 1.522 56.456 54.840 0.158 0.000 0.748 30 L CB -0.868 41.235 42.059 0.072 0.000 0.891 30 L HN 0.483 nan 8.230 nan 0.000 0.431 31 C N -0.138 119.216 119.300 0.090 0.000 2.425 31 C HA -0.113 4.346 4.460 -0.000 0.000 0.277 31 C C 3.047 178.059 174.990 0.037 0.000 1.280 31 C CA 0.676 59.730 59.018 0.060 0.000 1.744 31 C CB -1.094 26.667 27.740 0.035 0.000 1.989 31 C HN 0.606 nan 8.230 nan 0.000 0.491 32 A N -0.219 122.625 122.820 0.040 0.000 2.119 32 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 32 A C 1.982 179.573 177.584 0.011 0.000 1.153 32 A CA 1.492 53.543 52.037 0.023 0.000 0.692 32 A CB -0.344 18.674 19.000 0.030 0.000 0.799 32 A HN 0.580 nan 8.150 nan 0.000 0.458 33 A N -1.883 120.948 122.820 0.020 0.000 2.423 33 A HA 0.472 4.792 4.320 -0.000 0.000 0.246 33 A C 1.502 179.002 177.584 -0.141 0.000 1.278 33 A CA 0.890 52.911 52.037 -0.025 0.000 0.903 33 A CB -0.697 18.321 19.000 0.031 0.000 0.997 33 A HN 1.713 nan 8.150 nan 0.000 0.510 34 G N -0.757 107.982 108.800 -0.102 0.000 2.157 34 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 34 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 34 G C 0.100 174.899 174.900 -0.168 0.000 0.979 34 G CA 0.209 45.230 45.100 -0.131 0.000 0.650 34 G HN 0.640 nan 8.290 nan 0.000 0.529 35 H N 0.190 119.258 119.070 -0.004 0.000 2.547 35 H HA 0.445 5.001 4.556 -0.000 0.000 0.362 35 H C 0.852 176.176 175.328 -0.007 0.000 1.181 35 H CA -0.048 55.996 56.048 -0.006 0.000 1.376 35 H CB 0.664 30.422 29.762 -0.007 0.000 1.488 35 H HN 0.251 nan 8.280 nan 0.000 0.583 36 R N 0.769 121.349 120.500 0.134 0.000 2.221 36 R HA 0.580 4.920 4.340 -0.000 0.000 0.327 36 R C -0.659 175.675 176.300 0.058 0.000 1.033 36 R CA -0.419 55.722 56.100 0.068 0.000 0.887 36 R CB 1.016 31.340 30.300 0.040 0.000 1.057 36 R HN 0.617 nan 8.270 nan 0.000 0.455 37 A N 3.064 125.906 122.820 0.037 0.000 2.549 37 A HA 0.565 4.884 4.320 -0.000 0.000 0.297 37 A C -1.212 176.370 177.584 -0.002 0.000 1.061 37 A CA -0.811 51.231 52.037 0.008 0.000 0.690 37 A CB 1.736 20.741 19.000 0.009 0.000 1.287 37 A HN 0.697 nan 8.150 nan 0.000 0.402 38 E N 0.085 120.275 120.200 -0.017 0.000 2.383 38 E HA 0.480 4.830 4.350 -0.000 0.000 0.275 38 E C -1.765 174.813 176.600 -0.036 0.000 0.918 38 E CA -0.923 55.463 56.400 -0.023 0.000 0.764 38 E CB 2.611 32.299 29.700 -0.021 0.000 1.252 38 E HN 0.493 nan 8.360 nan 0.000 0.449 39 L N 2.616 123.814 121.223 -0.041 0.000 2.295 39 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 39 L C -1.559 175.263 176.870 -0.081 0.000 1.035 39 L CA -0.135 54.672 54.840 -0.055 0.000 0.806 39 L CB 0.637 42.666 42.059 -0.049 0.000 1.214 39 L HN 0.465 nan 8.230 nan 0.000 0.426 40 L N 5.299 126.456 121.223 -0.109 0.000 2.333 40 L HA 0.760 5.099 4.340 -0.000 0.000 0.263 40 L C -0.657 176.065 176.870 -0.247 0.000 1.014 40 L CA -1.026 53.695 54.840 -0.197 0.000 0.820 40 L CB 1.967 43.899 42.059 -0.213 0.000 1.352 40 L HN 0.657 nan 8.230 nan 0.000 0.421 41 R N 1.207 121.451 120.500 -0.426 0.000 2.740 41 R HA 0.594 4.934 4.340 -0.000 0.000 0.273 41 R C -2.232 173.685 176.300 -0.639 0.000 0.998 41 R CA -0.591 55.307 56.100 -0.336 0.000 0.900 41 R CB 1.480 31.690 30.300 -0.151 0.000 1.223 41 R HN 0.374 nan 8.270 nan 0.000 0.466 42 F N 1.886 121.890 119.950 0.089 0.000 2.529 42 F HA 0.525 5.051 4.527 -0.000 0.000 0.320 42 F C -1.893 173.978 175.800 0.117 0.000 1.118 42 F CA -1.990 56.075 58.000 0.108 0.000 0.915 42 F CB 2.483 41.550 39.000 0.111 0.000 1.161 42 F HN 0.339 nan 8.300 nan 0.000 0.445 43 P HA 0.061 nan 4.420 nan 0.000 0.274 43 P C -0.890 176.504 177.300 0.157 0.000 1.231 43 P CA -0.264 63.072 63.100 0.392 0.000 0.790 43 P CB 1.200 33.133 31.700 0.388 0.000 0.951 44 E N 1.898 122.174 120.200 0.127 0.000 2.014 44 E HA 0.122 4.472 4.350 -0.000 0.000 0.275 44 E C 0.572 177.195 176.600 0.037 0.000 0.997 44 E CA -0.176 56.211 56.400 -0.021 0.000 0.804 44 E CB 0.038 29.704 29.700 -0.057 0.000 1.090 44 E HN 0.180 nan 8.360 nan 0.000 0.401 45 R N 2.130 122.644 120.500 0.022 0.000 2.323 45 R HA -0.007 4.333 4.340 -0.000 0.000 0.198 45 R C 1.423 177.730 176.300 0.012 0.000 0.988 45 R CA 0.915 57.029 56.100 0.024 0.000 1.041 45 R CB 0.085 30.399 30.300 0.024 0.000 0.926 45 R HN 0.528 nan 8.270 nan 0.000 0.476 46 S N -0.371 115.333 115.700 0.006 0.000 2.496 46 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 46 S C 1.249 175.854 174.600 0.010 0.000 0.996 46 S CA 0.285 58.488 58.200 0.004 0.000 0.927 46 S CB -0.138 63.059 63.200 -0.004 0.000 0.774 46 S HN 0.276 nan 8.310 nan 0.000 0.524 47 T N -0.103 114.462 114.554 0.018 0.000 2.770 47 T HA 0.388 4.738 4.350 -0.000 0.000 0.281 47 T C 0.806 175.514 174.700 0.014 0.000 0.981 47 T CA -0.507 61.606 62.100 0.022 0.000 0.955 47 T CB 0.618 69.509 68.868 0.038 0.000 1.060 47 T HN 0.237 nan 8.240 nan 0.000 0.531 48 E N -0.136 120.071 120.200 0.013 0.000 2.110 48 E HA -0.062 4.287 4.350 -0.000 0.000 0.193 48 E C 1.993 178.591 176.600 -0.002 0.000 0.988 48 E CA 1.082 57.485 56.400 0.005 0.000 0.804 48 E CB -0.340 29.364 29.700 0.006 0.000 0.745 48 E HN 0.595 nan 8.360 nan 0.000 0.458 49 I N 0.747 121.318 120.570 0.002 0.000 2.353 49 I HA -0.127 4.043 4.170 -0.000 0.000 0.248 49 I C 2.508 178.604 176.117 -0.034 0.000 1.119 49 I CA 0.895 62.185 61.300 -0.017 0.000 1.417 49 I CB -0.403 37.596 38.000 -0.002 0.000 1.078 49 I HN 0.162 nan 8.210 nan 0.000 0.421 50 G N 0.978 109.776 108.800 -0.003 0.000 2.440 50 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 50 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 50 G C 1.719 176.612 174.900 -0.012 0.000 1.154 50 G CA 0.690 45.791 45.100 0.002 0.000 0.767 50 G HN 0.304 nan 8.290 nan 0.000 0.552 51 K N -0.127 120.268 120.400 -0.009 0.000 2.097 51 K HA 0.069 4.389 4.320 -0.000 0.000 0.206 51 K C 2.492 179.084 176.600 -0.015 0.000 1.049 51 K CA 0.741 57.024 56.287 -0.007 0.000 0.933 51 K CB -0.258 32.240 32.500 -0.003 0.000 0.717 51 K HN 0.283 nan 8.250 nan 0.000 0.442 52 L N 0.681 121.886 121.223 -0.031 0.000 2.017 52 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 52 L C 2.304 179.140 176.870 -0.057 0.000 1.073 52 L CA 1.202 56.018 54.840 -0.041 0.000 0.745 52 L CB -0.572 41.449 42.059 -0.063 0.000 0.894 52 L HN 0.174 nan 8.230 nan 0.000 0.432 53 L N -0.971 120.178 121.223 -0.123 0.000 2.083 53 L HA -0.207 4.132 4.340 -0.000 0.000 0.209 53 L C 2.863 179.729 176.870 -0.007 0.000 1.083 53 L CA 1.183 55.912 54.840 -0.185 0.000 0.752 53 L CB -0.543 41.303 42.059 -0.356 0.000 0.899 53 L HN 0.242 nan 8.230 nan 0.000 0.433 54 S N -0.815 114.887 115.700 0.004 0.000 2.356 54 S HA -0.224 4.245 4.470 -0.000 0.000 0.223 54 S C 2.318 176.933 174.600 0.024 0.000 1.032 54 S CA 1.741 59.958 58.200 0.029 0.000 1.005 54 S CB -0.180 63.030 63.200 0.017 0.000 0.867 54 S HN 0.428 nan 8.310 nan 0.000 0.449 55 S N -0.543 115.170 115.700 0.023 0.000 2.383 55 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 55 S C 1.707 176.328 174.600 0.035 0.000 1.030 55 S CA 1.639 59.851 58.200 0.020 0.000 1.002 55 S CB -0.712 62.501 63.200 0.021 0.000 0.829 55 S HN 0.750 nan 8.310 nan 0.000 0.467 56 Y N 1.790 122.048 120.300 -0.071 0.000 2.163 56 Y HA 0.019 4.569 4.550 -0.001 0.000 0.288 56 Y C 1.904 177.745 175.900 -0.098 0.000 1.136 56 Y CA 1.714 59.765 58.100 -0.081 0.000 1.147 56 Y CB -0.558 37.846 38.460 -0.093 0.000 0.987 56 Y HN 0.246 nan 8.280 nan 0.000 0.509 57 L N 0.181 121.335 121.223 -0.115 0.000 2.191 57 L HA -0.243 4.096 4.340 -0.000 0.000 0.212 57 L C 2.002 178.739 176.870 -0.221 0.000 1.103 57 L CA 1.465 56.171 54.840 -0.223 0.000 0.769 57 L CB -0.482 41.586 42.059 0.016 0.000 0.908 57 L HN 0.355 nan 8.230 nan 0.000 0.438 58 Q N -0.039 119.678 119.800 -0.138 0.000 2.403 58 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 58 Q C 0.143 176.062 176.000 -0.135 0.000 0.932 58 Q CA -0.066 55.672 55.803 -0.109 0.000 0.945 58 Q CB 0.325 29.030 28.738 -0.054 0.000 1.045 58 Q HN 0.300 nan 8.270 nan 0.000 0.511 59 K N -0.661 119.615 120.400 -0.206 0.000 3.209 59 K HA -0.256 4.064 4.320 -0.000 0.000 0.289 59 K C 0.429 176.971 176.600 -0.096 0.000 1.191 59 K CA 0.887 57.066 56.287 -0.181 0.000 0.851 59 K CB -1.112 31.291 32.500 -0.161 0.000 1.242 59 K HN 0.204 nan 8.250 nan 0.000 0.480 60 K N 0.827 121.187 120.400 -0.067 0.000 2.305 60 K HA -0.008 4.312 4.320 -0.000 0.000 0.199 60 K C 0.856 177.449 176.600 -0.011 0.000 1.047 60 K CA 1.058 57.326 56.287 -0.031 0.000 0.976 60 K CB 0.315 32.804 32.500 -0.019 0.000 0.765 60 K HN 0.427 nan 8.250 nan 0.000 0.474 61 S N -0.132 115.569 115.700 0.002 0.000 2.607 61 S HA 0.411 4.881 4.470 -0.000 0.000 0.273 61 S C -1.635 173.018 174.600 0.088 0.000 1.148 61 S CA -1.182 57.043 58.200 0.042 0.000 0.833 61 S CB 2.281 65.516 63.200 0.058 0.000 1.130 61 S HN -0.142 nan 8.310 nan 0.000 0.470 62 D N 0.316 120.781 120.400 0.107 0.000 2.362 62 D HA 0.710 5.350 4.640 -0.000 0.000 0.247 62 D C -1.038 175.369 176.300 0.179 0.000 1.050 62 D CA -0.228 53.876 54.000 0.172 0.000 0.839 62 D CB 1.925 42.782 40.800 0.095 0.000 1.283 62 D HN 0.495 nan 8.370 nan 0.000 0.477 63 V N 1.708 121.761 119.914 0.231 0.000 2.735 63 V HA 0.278 4.397 4.120 -0.000 0.000 0.310 63 V C 0.195 176.309 176.094 0.035 0.000 1.061 63 V CA -1.033 61.280 62.300 0.022 0.000 0.913 63 V CB 2.023 33.706 31.823 -0.232 0.000 1.005 63 V HN 0.450 nan 8.190 nan 0.000 0.428 64 E N 2.349 122.582 120.200 0.055 0.000 2.452 64 E HA -0.047 4.303 4.350 -0.000 0.000 0.261 64 E C 0.408 177.080 176.600 0.120 0.000 0.987 64 E CA 0.118 56.585 56.400 0.112 0.000 0.926 64 E CB 0.984 30.758 29.700 0.124 0.000 0.934 64 E HN 0.668 nan 8.360 nan 0.000 0.452 65 D N 3.695 124.191 120.400 0.160 0.000 2.116 65 D HA -0.200 4.439 4.640 -0.000 0.000 0.193 65 D C 1.531 177.914 176.300 0.138 0.000 0.998 65 D CA 1.642 55.707 54.000 0.108 0.000 0.836 65 D CB -0.196 40.660 40.800 0.094 0.000 0.951 65 D HN 0.595 nan 8.370 nan 0.000 0.449 66 H N -0.037 119.236 119.070 0.339 0.000 2.321 66 H HA -0.033 4.522 4.556 -0.000 0.000 0.300 66 H C 2.259 177.812 175.328 0.375 0.000 1.087 66 H CA 1.513 57.812 56.048 0.419 0.000 1.319 66 H CB -0.419 29.493 29.762 0.251 0.000 1.379 66 H HN -0.011 nan 8.280 nan 0.000 0.501 67 S N -0.099 115.802 115.700 0.335 0.000 2.383 67 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 67 S C 2.330 177.000 174.600 0.116 0.000 1.030 67 S CA 1.161 59.480 58.200 0.198 0.000 1.002 67 S CB -0.610 62.654 63.200 0.106 0.000 0.829 67 S HN 0.279 nan 8.310 nan 0.000 0.467 68 V N 0.891 120.827 119.914 0.037 0.000 2.548 68 V HA -0.061 4.058 4.120 -0.000 0.000 0.249 68 V C 2.207 178.385 176.094 0.139 0.000 1.055 68 V CA 2.473 64.694 62.300 -0.132 0.000 1.065 68 V CB -0.690 30.836 31.823 -0.495 0.000 0.681 68 V HN 0.777 nan 8.190 nan 0.000 0.462 69 H N -0.317 118.876 119.070 0.204 0.000 2.389 69 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 69 H C 1.971 177.452 175.328 0.255 0.000 1.081 69 H CA 2.248 58.479 56.048 0.305 0.000 1.345 69 H CB -0.115 29.844 29.762 0.328 0.000 1.393 69 H HN 0.427 nan 8.280 nan 0.000 0.520 70 L N -0.349 121.044 121.223 0.283 0.000 2.109 70 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 70 L C 2.388 179.294 176.870 0.060 0.000 1.086 70 L CA 0.686 55.609 54.840 0.139 0.000 0.760 70 L CB -0.339 41.838 42.059 0.196 0.000 0.910 70 L HN 0.312 nan 8.230 nan 0.000 0.437 71 L N -1.159 120.078 121.223 0.024 0.000 2.046 71 L HA -0.236 4.103 4.340 -0.000 0.000 0.208 71 L C 2.537 179.380 176.870 -0.045 0.000 1.077 71 L CA 1.530 56.338 54.840 -0.053 0.000 0.747 71 L CB -0.542 41.418 42.059 -0.165 0.000 0.896 71 L HN 0.136 nan 8.230 nan 0.000 0.432 72 F N -0.707 119.210 119.950 -0.053 0.000 2.161 72 F HA -0.283 4.244 4.527 -0.001 0.000 0.300 72 F C 2.946 178.656 175.800 -0.150 0.000 1.089 72 F CA 1.625 59.580 58.000 -0.076 0.000 1.282 72 F CB -0.187 38.761 39.000 -0.087 0.000 1.010 72 F HN 0.059 nan 8.300 nan 0.000 0.485 73 S N -0.344 115.355 115.700 -0.001 0.000 2.395 73 S HA -0.046 4.424 4.470 -0.000 0.000 0.225 73 S C 2.196 176.841 174.600 0.075 0.000 1.027 73 S CA 0.821 58.982 58.200 -0.066 0.000 0.965 73 S CB -0.382 62.790 63.200 -0.047 0.000 0.812 73 S HN 0.271 nan 8.310 nan 0.000 0.482 74 A N 1.943 124.831 122.820 0.113 0.000 1.972 74 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 74 A C 2.039 179.700 177.584 0.129 0.000 1.169 74 A CA 1.612 53.740 52.037 0.152 0.000 0.635 74 A CB -1.011 18.036 19.000 0.078 0.000 0.810 74 A HN 0.761 nan 8.150 nan 0.000 0.446 75 N N -0.649 118.101 118.700 0.083 0.000 2.188 75 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 75 N C 1.997 177.577 175.510 0.116 0.000 1.018 75 N CA 1.000 54.125 53.050 0.125 0.000 0.858 75 N CB -0.078 38.502 38.487 0.155 0.000 0.989 75 N HN 0.520 nan 8.380 nan 0.000 0.426 76 R N -0.353 120.059 120.500 -0.147 0.000 2.057 76 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 76 R C 2.090 178.244 176.300 -0.244 0.000 1.136 76 R CA 1.633 57.417 56.100 -0.526 0.000 0.952 76 R CB -0.401 29.306 30.300 -0.987 0.000 0.848 76 R HN 0.327 nan 8.270 nan 0.000 0.430 77 W N 2.013 123.230 121.300 -0.138 0.000 2.325 77 W HA -0.219 4.441 4.660 -0.000 0.000 0.299 77 W C 2.188 178.701 176.519 -0.009 0.000 1.215 77 W CA 1.505 58.807 57.345 -0.071 0.000 1.244 77 W CB -0.190 29.226 29.460 -0.073 0.000 1.140 77 W HN 0.331 nan 8.180 nan 0.000 0.523 78 E N -0.322 120.014 120.200 0.228 0.000 2.333 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 78 E C 1.513 178.205 176.600 0.154 0.000 1.007 78 E CA 1.015 57.516 56.400 0.168 0.000 0.845 78 E CB -0.400 29.376 29.700 0.128 0.000 0.766 78 E HN 0.292 nan 8.360 nan 0.000 0.507 79 Q N 0.441 120.345 119.800 0.174 0.000 2.319 79 Q HA 0.117 4.457 4.340 -0.000 0.000 0.202 79 Q C 2.118 178.199 176.000 0.135 0.000 0.896 79 Q CA 0.137 56.047 55.803 0.177 0.000 0.942 79 Q CB 0.805 29.731 28.738 0.314 0.000 1.083 79 Q HN 0.234 nan 8.270 nan 0.000 0.510 80 V N 1.727 121.708 119.914 0.112 0.000 2.295 80 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 80 V C -0.696 175.452 176.094 0.090 0.000 1.049 80 V CA 1.902 64.249 62.300 0.079 0.000 1.024 80 V CB -1.420 30.457 31.823 0.090 0.000 0.648 80 V HN 0.213 nan 8.190 nan 0.000 0.447 81 P HA -0.173 nan 4.420 nan 0.000 0.215 81 P C 1.886 179.221 177.300 0.059 0.000 1.153 81 P CA 1.245 64.390 63.100 0.076 0.000 0.853 81 P CB -0.043 31.701 31.700 0.074 0.000 0.788 82 L N -0.895 120.365 121.223 0.062 0.000 2.027 82 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 82 L C 2.184 179.079 176.870 0.042 0.000 1.074 82 L CA 1.706 56.575 54.840 0.048 0.000 0.745 82 L CB -1.105 40.985 42.059 0.051 0.000 0.898 82 L HN -0.139 nan 8.230 nan 0.000 0.433 83 I N -0.381 120.221 120.570 0.054 0.000 2.163 83 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 83 I C 2.462 178.590 176.117 0.020 0.000 1.085 83 I CA 1.693 63.016 61.300 0.038 0.000 1.347 83 I CB -0.370 37.661 38.000 0.051 0.000 1.044 83 I HN 0.274 nan 8.210 nan 0.000 0.408 84 K N 0.225 120.641 120.400 0.026 0.000 2.097 84 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 84 K C 2.082 178.692 176.600 0.018 0.000 1.049 84 K CA 1.460 57.759 56.287 0.020 0.000 0.933 84 K CB -0.190 32.329 32.500 0.032 0.000 0.717 84 K HN 0.369 nan 8.250 nan 0.000 0.442 85 E N 1.323 121.537 120.200 0.022 0.000 2.047 85 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 85 E C 1.723 178.330 176.600 0.012 0.000 0.987 85 E CA 1.122 57.533 56.400 0.018 0.000 0.799 85 E CB 0.241 29.954 29.700 0.021 0.000 0.752 85 E HN 0.077 nan 8.360 nan 0.000 0.449 86 K N 0.487 120.894 120.400 0.011 0.000 2.026 86 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 86 K C 2.393 178.993 176.600 -0.000 0.000 1.048 86 K CA 0.958 57.248 56.287 0.005 0.000 0.929 86 K CB -0.387 32.114 32.500 0.001 0.000 0.713 86 K HN 0.282 nan 8.250 nan 0.000 0.439 87 L N 1.438 122.658 121.223 -0.004 0.000 2.046 87 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 87 L C 2.634 179.501 176.870 -0.005 0.000 1.077 87 L CA 1.538 56.371 54.840 -0.011 0.000 0.747 87 L CB -0.722 41.325 42.059 -0.019 0.000 0.896 87 L HN 0.224 nan 8.230 nan 0.000 0.432 88 S N -0.792 114.909 115.700 0.001 0.000 2.419 88 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 88 S C 1.759 176.362 174.600 0.005 0.000 1.016 88 S CA 0.864 59.066 58.200 0.004 0.000 0.974 88 S CB -0.327 62.877 63.200 0.008 0.000 0.786 88 S HN 0.508 nan 8.310 nan 0.000 0.492 89 Q N 0.539 120.343 119.800 0.005 0.000 2.444 89 Q HA 0.301 4.640 4.340 -0.000 0.000 0.206 89 Q C 1.238 177.243 176.000 0.008 0.000 0.948 89 Q CA 0.282 56.089 55.803 0.007 0.000 0.946 89 Q CB 0.013 28.756 28.738 0.007 0.000 1.027 89 Q HN 0.819 nan 8.270 nan 0.000 0.513 90 G N 0.204 109.008 108.800 0.007 0.000 2.141 90 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 90 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 90 G C 0.037 174.944 174.900 0.013 0.000 0.982 90 G CA -0.035 45.072 45.100 0.011 0.000 0.662 90 G HN 0.206 nan 8.290 nan 0.000 0.527 91 V N 1.754 121.671 119.914 0.005 0.000 2.432 91 V HA 0.497 4.616 4.120 -0.000 0.000 0.271 91 V C 1.008 177.092 176.094 -0.015 0.000 1.046 91 V CA 0.114 62.416 62.300 0.002 0.000 0.945 91 V CB 1.328 33.151 31.823 -0.000 0.000 0.992 91 V HN 0.283 nan 8.190 nan 0.000 0.471 92 T N 7.146 121.685 114.554 -0.025 0.000 2.869 92 T HA 0.513 4.863 4.350 -0.000 0.000 0.295 92 T C -0.155 174.513 174.700 -0.054 0.000 0.987 92 T CA -0.013 62.053 62.100 -0.057 0.000 1.109 92 T CB 0.277 69.085 68.868 -0.100 0.000 0.932 92 T HN 0.373 nan 8.240 nan 0.000 0.518 93 L N 3.550 124.733 121.223 -0.065 0.000 2.313 93 L HA 0.565 4.904 4.340 -0.000 0.000 0.283 93 L C -0.439 176.383 176.870 -0.080 0.000 1.013 93 L CA -1.052 53.749 54.840 -0.063 0.000 0.816 93 L CB 1.718 43.743 42.059 -0.057 0.000 1.236 93 L HN 0.307 nan 8.230 nan 0.000 0.419 94 V N 4.430 124.304 119.914 -0.067 0.000 2.370 94 V HA 0.386 4.506 4.120 -0.000 0.000 0.279 94 V C -0.058 176.001 176.094 -0.059 0.000 1.029 94 V CA -0.529 61.732 62.300 -0.064 0.000 0.870 94 V CB 1.936 33.730 31.823 -0.047 0.000 0.984 94 V HN 0.431 nan 8.190 nan 0.000 0.451 95 V N 3.824 123.704 119.914 -0.056 0.000 2.409 95 V HA 0.374 4.493 4.120 -0.000 0.000 0.291 95 V C -0.365 175.748 176.094 0.033 0.000 1.020 95 V CA -0.676 61.613 62.300 -0.018 0.000 0.848 95 V CB 1.957 33.770 31.823 -0.017 0.000 0.990 95 V HN 0.872 nan 8.190 nan 0.000 0.430 96 D N 6.096 126.514 120.400 0.029 0.000 2.411 96 D HA 0.408 5.048 4.640 -0.000 0.000 0.225 96 D C 0.279 176.666 176.300 0.144 0.000 1.156 96 D CA 0.055 54.089 54.000 0.057 0.000 0.874 96 D CB 0.052 40.858 40.800 0.011 0.000 1.034 96 D HN 0.584 nan 8.370 nan 0.000 0.502 97 R N 1.104 121.729 120.500 0.208 0.000 0.993 97 R HA -0.238 4.102 4.340 -0.000 0.000 0.431 97 R C -1.353 175.237 176.300 0.483 0.000 1.365 97 R CA 0.266 56.556 56.100 0.315 0.000 1.251 97 R CB -0.885 29.567 30.300 0.254 0.000 3.538 97 R HN 0.585 nan 8.270 nan 0.000 0.512 98 Y N -0.424 120.019 120.300 0.239 0.000 3.129 98 Y HA 0.542 5.091 4.550 -0.000 0.000 0.266 98 Y C 0.685 176.483 175.900 -0.170 0.000 2.052 98 Y CA 0.337 58.445 58.100 0.013 0.000 1.035 98 Y CB 0.051 38.490 38.460 -0.034 0.000 2.140 98 Y HN 0.576 nan 8.280 nan 0.000 0.420 99 A N 0.308 122.663 122.820 -0.775 0.000 2.019 99 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 99 A C 1.783 179.185 177.584 -0.304 0.000 1.164 99 A CA 1.797 53.393 52.037 -0.735 0.000 0.644 99 A CB -1.301 17.054 19.000 -1.074 0.000 0.805 99 A HN 0.570 nan 8.150 nan 0.000 0.449 100 F N 0.283 120.396 119.950 0.273 0.000 2.102 100 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 100 F C 2.798 178.812 175.800 0.357 0.000 1.105 100 F CA 1.382 59.670 58.000 0.480 0.000 1.239 100 F CB -0.833 38.604 39.000 0.729 0.000 0.991 100 F HN 0.100 nan 8.300 nan 0.000 0.474 101 S N 0.210 116.259 115.700 0.582 0.000 2.383 101 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 101 S C 2.440 177.155 174.600 0.191 0.000 1.030 101 S CA 1.215 59.699 58.200 0.474 0.000 1.002 101 S CB -1.073 62.349 63.200 0.370 0.000 0.829 101 S HN 0.538 nan 8.310 nan 0.000 0.467 102 G N 0.744 109.559 108.800 0.025 0.000 2.418 102 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 102 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 102 G C 1.411 176.382 174.900 0.118 0.000 1.158 102 G CA 1.029 46.083 45.100 -0.077 0.000 0.771 102 G HN 0.450 nan 8.290 nan 0.000 0.545 103 V N 1.127 121.126 119.914 0.142 0.000 2.488 103 V HA 0.038 4.157 4.120 -0.000 0.000 0.246 103 V C 3.230 179.295 176.094 -0.050 0.000 1.046 103 V CA 1.710 64.087 62.300 0.129 0.000 1.053 103 V CB -0.419 31.475 31.823 0.119 0.000 0.679 103 V HN 0.451 nan 8.190 nan 0.000 0.458 104 A N -0.525 122.172 122.820 -0.206 0.000 1.930 104 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 104 A C 2.011 179.298 177.584 -0.494 0.000 1.175 104 A CA 1.581 53.292 52.037 -0.542 0.000 0.627 104 A CB -0.597 17.561 19.000 -1.403 0.000 0.815 104 A HN 0.459 nan 8.150 nan 0.000 0.443 105 F N 0.245 120.023 119.950 -0.287 0.000 2.128 105 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 105 F C 2.745 178.432 175.800 -0.189 0.000 1.100 105 F CA 1.912 59.763 58.000 -0.248 0.000 1.260 105 F CB -0.677 38.130 39.000 -0.321 0.000 1.009 105 F HN 0.112 nan 8.300 nan 0.000 0.476 106 T N -0.952 113.592 114.554 -0.017 0.000 2.904 106 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 106 T C 2.262 176.784 174.700 -0.297 0.000 1.059 106 T CA 1.237 63.211 62.100 -0.209 0.000 1.137 106 T CB -0.840 67.889 68.868 -0.232 0.000 0.879 106 T HN 0.404 nan 8.240 nan 0.000 0.467 107 G N 0.810 109.495 108.800 -0.191 0.000 2.509 107 G HA2 0.066 4.026 3.960 -0.000 0.000 0.218 107 G HA3 0.066 4.026 3.960 -0.000 0.000 0.218 107 G C 1.561 176.343 174.900 -0.196 0.000 1.124 107 G CA 0.683 45.700 45.100 -0.138 0.000 0.776 107 G HN 0.564 nan 8.290 nan 0.000 0.547 108 A N -0.146 122.471 122.820 -0.339 0.000 2.169 108 A HA 0.289 4.608 4.320 -0.000 0.000 0.212 108 A C 1.334 178.748 177.584 -0.283 0.000 1.153 108 A CA 0.307 52.042 52.037 -0.502 0.000 0.756 108 A CB 0.047 18.346 19.000 -1.169 0.000 0.813 108 A HN 0.358 nan 8.150 nan 0.000 0.471 109 K N 0.597 120.964 120.400 -0.055 0.000 2.126 109 K HA 0.310 4.630 4.320 -0.000 0.000 0.257 109 K C -0.253 176.443 176.600 0.161 0.000 1.007 109 K CA -0.502 55.866 56.287 0.136 0.000 0.928 109 K CB 0.620 33.198 32.500 0.131 0.000 1.013 109 K HN 0.139 nan 8.250 nan 0.000 0.473 110 E N 1.976 122.274 120.200 0.163 0.000 2.414 110 E HA -0.047 4.303 4.350 -0.000 0.000 0.263 110 E C -0.571 176.093 176.600 0.107 0.000 1.000 110 E CA 0.605 57.067 56.400 0.103 0.000 0.914 110 E CB 0.109 29.850 29.700 0.067 0.000 0.948 110 E HN 0.492 nan 8.360 nan 0.000 0.444 111 N N 2.487 121.194 118.700 0.012 0.000 2.783 111 N HA -0.243 4.497 4.740 -0.000 0.000 0.247 111 N C -1.287 174.047 175.510 -0.294 0.000 1.089 111 N CA 0.770 53.748 53.050 -0.121 0.000 0.690 111 N CB -1.504 36.877 38.487 -0.176 0.000 0.991 111 N HN 0.296 nan 8.380 nan 0.000 0.552 112 F N 0.907 120.782 119.950 -0.125 0.000 2.610 112 F HA 0.228 4.754 4.527 -0.000 0.000 0.355 112 F C 0.776 176.535 175.800 -0.068 0.000 1.140 112 F CA -0.682 57.231 58.000 -0.146 0.000 1.037 112 F CB 1.035 39.935 39.000 -0.165 0.000 1.287 112 F HN 0.010 nan 8.300 nan 0.000 0.457 113 S N 2.412 118.165 115.700 0.088 0.000 2.584 113 S HA 0.110 4.580 4.470 -0.000 0.000 0.270 113 S C 1.075 175.745 174.600 0.116 0.000 1.346 113 S CA -0.657 57.594 58.200 0.084 0.000 1.018 113 S CB 1.046 64.287 63.200 0.068 0.000 0.899 113 S HN 0.604 nan 8.310 nan 0.000 0.542 114 L N 1.358 122.599 121.223 0.030 0.000 2.093 114 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 114 L C 2.277 179.117 176.870 -0.049 0.000 1.085 114 L CA 2.115 56.939 54.840 -0.027 0.000 0.755 114 L CB -1.167 40.847 42.059 -0.076 0.000 0.904 114 L HN 1.015 nan 8.230 nan 0.000 0.435 115 D N -1.990 118.396 120.400 -0.023 0.000 2.104 115 D HA -0.312 4.327 4.640 -0.000 0.000 0.194 115 D C 2.052 178.369 176.300 0.029 0.000 0.994 115 D CA 1.418 55.395 54.000 -0.037 0.000 0.830 115 D CB -0.265 40.537 40.800 0.003 0.000 0.959 115 D HN 0.381 nan 8.370 nan 0.000 0.452 116 W N 0.389 121.672 121.300 -0.029 0.000 2.355 116 W HA -0.207 4.453 4.660 -0.000 0.000 0.309 116 W C 2.330 178.871 176.519 0.038 0.000 1.206 116 W CA 1.328 58.684 57.345 0.017 0.000 1.284 116 W CB -0.548 28.933 29.460 0.035 0.000 1.145 116 W HN 0.091 nan 8.180 nan 0.000 0.502 117 C N 0.617 120.067 119.300 0.250 0.000 2.422 117 C HA -0.159 4.300 4.460 -0.000 0.000 0.279 117 C C 2.504 177.550 174.990 0.093 0.000 1.305 117 C CA 1.534 60.615 59.018 0.105 0.000 1.757 117 C CB -1.199 26.589 27.740 0.081 0.000 1.962 117 C HN 0.324 nan 8.230 nan 0.000 0.499 118 K N 0.015 120.356 120.400 -0.097 0.000 2.155 118 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 118 K C 2.251 178.836 176.600 -0.025 0.000 1.052 118 K CA 0.784 56.948 56.287 -0.205 0.000 0.948 118 K CB -0.152 31.926 32.500 -0.703 0.000 0.728 118 K HN 0.434 nan 8.250 nan 0.000 0.448 119 Q N 0.412 120.141 119.800 -0.117 0.000 2.096 119 Q HA -0.156 4.183 4.340 -0.000 0.000 0.208 119 Q C -0.708 175.292 176.000 -0.000 0.000 0.993 119 Q CA 1.808 57.563 55.803 -0.081 0.000 0.862 119 Q CB -1.758 26.866 28.738 -0.191 0.000 0.915 119 Q HN 0.291 nan 8.270 nan 0.000 0.416 120 P HA -0.109 nan 4.420 nan 0.000 0.218 120 P C 0.421 177.876 177.300 0.258 0.000 1.146 120 P CA 1.286 64.418 63.100 0.054 0.000 0.813 120 P CB 0.004 31.697 31.700 -0.011 0.000 0.778 121 D N -1.577 118.939 120.400 0.194 0.000 2.349 121 D HA 0.047 4.687 4.640 -0.000 0.000 0.214 121 D C 0.262 176.659 176.300 0.162 0.000 1.063 121 D CA 0.135 54.184 54.000 0.082 0.000 0.847 121 D CB 0.122 40.867 40.800 -0.090 0.000 0.933 121 D HN -0.009 nan 8.370 nan 0.000 0.513 122 V N 0.452 120.552 119.914 0.310 0.000 2.599 122 V HA 0.292 4.411 4.120 -0.000 0.000 0.300 122 V C 1.689 177.968 176.094 0.307 0.000 1.034 122 V CA 1.394 63.875 62.300 0.301 0.000 1.115 122 V CB 0.884 32.851 31.823 0.240 0.000 0.934 122 V HN 0.500 nan 8.190 nan 0.000 0.485 123 G N 3.665 112.585 108.800 0.201 0.000 2.232 123 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.226 123 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.226 123 G C 0.174 175.137 174.900 0.106 0.000 0.996 123 G CA 0.024 45.274 45.100 0.250 0.000 0.626 123 G HN 0.549 nan 8.290 nan 0.000 0.509 124 L N 2.051 123.131 121.223 -0.239 0.000 2.479 124 L HA 0.297 4.637 4.340 -0.000 0.000 0.270 124 L C -1.466 175.250 176.870 -0.256 0.000 1.236 124 L CA -1.550 52.924 54.840 -0.609 0.000 0.823 124 L CB 0.138 41.705 42.059 -0.821 0.000 1.098 124 L HN -0.033 nan 8.230 nan 0.000 0.500 125 P HA -0.037 nan 4.420 nan 0.000 0.264 125 P C -0.999 176.258 177.300 -0.073 0.000 1.183 125 P CA 0.277 63.326 63.100 -0.085 0.000 0.763 125 P CB 0.334 31.997 31.700 -0.061 0.000 0.807 126 K N 4.966 125.316 120.400 -0.083 0.000 2.201 126 K HA 0.341 4.661 4.320 -0.000 0.000 0.278 126 K C -2.414 174.115 176.600 -0.117 0.000 1.027 126 K CA -2.106 54.122 56.287 -0.098 0.000 0.909 126 K CB 0.255 32.706 32.500 -0.082 0.000 1.062 126 K HN 0.257 nan 8.250 nan 0.000 0.465 127 P HA 0.044 nan 4.420 nan 0.000 0.271 127 P C -0.428 176.781 177.300 -0.152 0.000 1.218 127 P CA -0.171 62.812 63.100 -0.195 0.000 0.780 127 P CB 0.673 32.248 31.700 -0.208 0.000 0.901 128 D N 0.730 121.045 120.400 -0.142 0.000 2.289 128 D HA 0.040 4.680 4.640 -0.000 0.000 0.207 128 D C 0.295 176.519 176.300 -0.127 0.000 0.966 128 D CA 1.176 55.109 54.000 -0.112 0.000 0.868 128 D CB 0.271 41.015 40.800 -0.094 0.000 0.943 128 D HN 0.107 nan 8.370 nan 0.000 0.514 129 L N 0.256 121.383 121.223 -0.160 0.000 2.526 129 L HA 0.295 4.634 4.340 -0.000 0.000 0.263 129 L C -1.696 175.035 176.870 -0.231 0.000 0.943 129 L CA -0.660 54.081 54.840 -0.165 0.000 0.859 129 L CB 2.422 44.411 42.059 -0.117 0.000 1.313 129 L HN -0.356 nan 8.230 nan 0.000 0.406 130 V N 6.298 126.017 119.914 -0.325 0.000 2.305 130 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 130 V C 0.009 175.985 176.094 -0.197 0.000 1.020 130 V CA -0.454 61.571 62.300 -0.458 0.000 0.811 130 V CB 1.156 32.243 31.823 -1.227 0.000 1.031 130 V HN 0.637 nan 8.190 nan 0.000 0.439 131 L N 4.721 125.908 121.223 -0.060 0.000 2.367 131 L HA 0.420 4.759 4.340 -0.000 0.000 0.275 131 L C -0.446 176.524 176.870 0.165 0.000 1.129 131 L CA 0.126 55.001 54.840 0.058 0.000 0.839 131 L CB 0.487 42.550 42.059 0.007 0.000 1.133 131 L HN 0.537 nan 8.230 nan 0.000 0.453 132 F N 4.344 124.356 119.950 0.103 0.000 2.403 132 F HA 0.443 4.970 4.527 -0.000 0.000 0.355 132 F C -0.702 175.108 175.800 0.016 0.000 1.119 132 F CA -0.812 57.236 58.000 0.081 0.000 1.007 132 F CB 0.970 40.053 39.000 0.139 0.000 1.194 132 F HN 0.153 nan 8.300 nan 0.000 0.443 133 L N 6.152 127.089 121.223 -0.478 0.000 2.325 133 L HA 0.274 4.614 4.340 -0.000 0.000 0.284 133 L C 0.022 176.661 176.870 -0.386 0.000 1.089 133 L CA 0.398 55.054 54.840 -0.306 0.000 0.836 133 L CB 0.701 42.619 42.059 -0.236 0.000 1.184 133 L HN 0.558 nan 8.230 nan 0.000 0.444 134 Q N 3.289 123.025 119.800 -0.107 0.000 2.235 134 Q HA 0.704 5.043 4.340 -0.000 0.000 0.250 134 Q C -1.141 174.856 176.000 -0.005 0.000 0.909 134 Q CA -0.788 55.023 55.803 0.012 0.000 0.910 134 Q CB 2.425 31.248 28.738 0.142 0.000 1.223 134 Q HN 0.369 nan 8.270 nan 0.000 0.432 135 L N 1.486 122.717 121.223 0.013 0.000 2.549 135 L HA 0.214 4.554 4.340 -0.000 0.000 0.259 135 L C -1.540 175.347 176.870 0.028 0.000 0.934 135 L CA -0.451 54.392 54.840 0.006 0.000 0.865 135 L CB 2.288 44.333 42.059 -0.024 0.000 1.352 135 L HN 0.496 nan 8.230 nan 0.000 0.410 136 Q N 3.900 123.714 119.800 0.024 0.000 2.293 136 Q HA 0.316 4.656 4.340 -0.000 0.000 0.251 136 Q C 0.980 176.991 176.000 0.018 0.000 0.930 136 Q CA -0.197 55.624 55.803 0.030 0.000 0.893 136 Q CB 1.581 30.334 28.738 0.024 0.000 1.215 136 Q HN 0.760 nan 8.270 nan 0.000 0.425 137 L N 1.493 122.733 121.223 0.029 0.000 2.081 137 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 137 L C 2.159 179.028 176.870 -0.002 0.000 1.080 137 L CA 1.744 56.595 54.840 0.017 0.000 0.754 137 L CB -0.646 41.442 42.059 0.049 0.000 0.893 137 L HN 0.762 nan 8.230 nan 0.000 0.433 138 A N 0.345 123.169 122.820 0.007 0.000 1.908 138 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 138 A C 1.886 179.462 177.584 -0.012 0.000 1.181 138 A CA 2.398 54.435 52.037 0.000 0.000 0.627 138 A CB -0.707 18.297 19.000 0.006 0.000 0.818 138 A HN 0.456 nan 8.150 nan 0.000 0.445 139 D N -0.131 120.263 120.400 -0.010 0.000 2.123 139 D HA 0.104 4.744 4.640 -0.000 0.000 0.200 139 D C 2.143 178.424 176.300 -0.033 0.000 0.976 139 D CA 1.341 55.331 54.000 -0.017 0.000 0.831 139 D CB -0.241 40.553 40.800 -0.010 0.000 0.974 139 D HN 0.447 nan 8.370 nan 0.000 0.469 140 A N 0.861 123.657 122.820 -0.040 0.000 1.969 140 A HA 0.080 4.400 4.320 -0.000 0.000 0.218 140 A C 2.241 179.759 177.584 -0.110 0.000 1.169 140 A CA 1.623 53.619 52.037 -0.068 0.000 0.635 140 A CB -0.779 18.181 19.000 -0.068 0.000 0.810 140 A HN 0.225 nan 8.150 nan 0.000 0.445 141 A N -0.301 122.455 122.820 -0.106 0.000 1.972 141 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 141 A C 2.256 179.785 177.584 -0.091 0.000 1.169 141 A CA 2.344 54.303 52.037 -0.130 0.000 0.635 141 A CB -0.808 18.144 19.000 -0.080 0.000 0.810 141 A HN 0.698 nan 8.150 nan 0.000 0.446 142 K N 0.158 120.522 120.400 -0.060 0.000 2.555 142 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 142 K C 1.388 177.959 176.600 -0.047 0.000 1.032 142 K CA 1.033 57.294 56.287 -0.042 0.000 1.004 142 K CB -0.664 31.819 32.500 -0.028 0.000 0.804 142 K HN 0.597 nan 8.250 nan 0.000 0.496 143 R N -0.229 120.231 120.500 -0.066 0.000 3.351 143 R HA 0.327 4.667 4.340 -0.000 0.000 0.296 143 R C 0.903 177.162 176.300 -0.069 0.000 1.427 143 R CA 0.376 56.440 56.100 -0.061 0.000 1.257 143 R CB -0.345 29.918 30.300 -0.061 0.000 1.378 143 R HN 0.617 nan 8.270 nan 0.000 0.610 144 G N 0.489 109.254 108.800 -0.060 0.000 2.498 144 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.245 144 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.245 144 G C -0.596 174.258 174.900 -0.076 0.000 1.204 144 G CA -0.380 44.690 45.100 -0.050 0.000 0.933 144 G HN 0.517 nan 8.290 nan 0.000 0.574 145 A N -1.138 121.649 122.820 -0.056 0.000 2.386 145 A HA 0.842 5.161 4.320 -0.000 0.000 0.308 145 A C -0.162 177.399 177.584 -0.039 0.000 1.128 145 A CA -0.419 51.586 52.037 -0.053 0.000 0.789 145 A CB 0.888 19.904 19.000 0.026 0.000 1.325 145 A HN 1.243 nan 8.150 nan 0.000 0.437 146 F N 0.795 120.767 119.950 0.036 0.000 2.595 146 F HA 0.307 4.833 4.527 -0.000 0.000 0.359 146 F C 1.695 177.516 175.800 0.034 0.000 1.147 146 F CA 1.487 59.514 58.000 0.046 0.000 1.341 146 F CB 0.704 39.736 39.000 0.054 0.000 1.104 146 F HN 0.735 nan 8.300 nan 0.000 0.603 147 G N -0.155 108.808 108.800 0.272 0.000 2.516 147 G HA2 0.342 4.301 3.960 -0.000 0.000 0.276 147 G HA3 0.342 4.301 3.960 -0.000 0.000 0.276 147 G C 0.318 175.287 174.900 0.115 0.000 1.390 147 G CA 0.128 45.315 45.100 0.145 0.000 1.050 147 G HN 0.926 nan 8.290 nan 0.000 0.519 148 H N -1.171 117.930 119.070 0.052 0.000 2.672 148 H HA 0.455 5.011 4.556 -0.000 0.000 0.277 148 H C 0.935 176.243 175.328 -0.034 0.000 1.074 148 H CA 0.317 56.371 56.048 0.010 0.000 1.173 148 H CB -0.185 29.578 29.762 0.001 0.000 1.558 148 H HN 0.544 nan 8.280 nan 0.000 0.539 149 E N 0.512 120.697 120.200 -0.026 0.000 2.371 149 E HA 0.229 4.579 4.350 -0.000 0.000 0.257 149 E C 0.119 176.626 176.600 -0.155 0.000 1.134 149 E CA -0.760 55.588 56.400 -0.085 0.000 0.919 149 E CB 1.321 30.992 29.700 -0.048 0.000 1.025 149 E HN 0.554 nan 8.360 nan 0.000 0.438 150 R N 0.242 120.551 120.500 -0.319 0.000 2.756 150 R HA -0.132 4.207 4.340 -0.000 0.000 0.264 150 R C -0.294 175.768 176.300 -0.396 0.000 1.026 150 R CA 0.953 56.727 56.100 -0.544 0.000 1.121 150 R CB -0.028 29.682 30.300 -0.984 0.000 0.999 150 R HN 0.747 nan 8.270 nan 0.000 0.449 151 Y N -1.248 118.886 120.300 -0.275 0.000 4.936 151 Y HA -0.305 4.245 4.550 -0.001 0.000 0.260 151 Y C -0.147 175.744 175.900 -0.015 0.000 0.928 151 Y CA 0.857 58.794 58.100 -0.273 0.000 1.869 151 Y CB -1.001 37.451 38.460 -0.013 0.000 1.344 151 Y HN 0.695 nan 8.280 nan 0.000 0.521 152 E N 2.364 122.598 120.200 0.056 0.000 2.110 152 E HA 0.157 4.507 4.350 -0.000 0.000 0.300 152 E C -0.202 176.089 176.600 -0.514 0.000 1.278 152 E CA 0.056 56.460 56.400 0.007 0.000 1.365 152 E CB -0.366 29.417 29.700 0.139 0.000 1.283 152 E HN 0.544 nan 8.360 nan 0.000 0.490 153 N N -2.450 115.901 118.700 -0.583 0.000 2.396 153 N HA 0.243 4.983 4.740 -0.000 0.000 0.275 153 N C 0.738 175.951 175.510 -0.495 0.000 1.218 153 N CA -0.911 51.638 53.050 -0.834 0.000 0.812 153 N CB 1.021 39.309 38.487 -0.332 0.000 1.592 153 N HN -0.025 nan 8.380 nan 0.000 0.480 154 G N -0.273 108.334 108.800 -0.322 0.000 2.408 154 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.217 154 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.217 154 G C 1.226 176.182 174.900 0.094 0.000 1.150 154 G CA 0.851 46.025 45.100 0.123 0.000 0.776 154 G HN 0.774 nan 8.290 nan 0.000 0.542 155 A N 0.420 123.272 122.820 0.053 0.000 1.873 155 A HA 0.101 4.421 4.320 -0.000 0.000 0.215 155 A C 2.161 179.777 177.584 0.052 0.000 1.186 155 A CA 1.436 53.504 52.037 0.051 0.000 0.616 155 A CB -0.564 18.465 19.000 0.049 0.000 0.823 155 A HN 0.344 nan 8.150 nan 0.000 0.442 156 F N 0.540 120.471 119.950 -0.031 0.000 2.102 156 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 156 F C 2.622 178.377 175.800 -0.075 0.000 1.105 156 F CA 2.052 60.028 58.000 -0.039 0.000 1.239 156 F CB -0.116 38.897 39.000 0.021 0.000 0.991 156 F HN 0.189 nan 8.300 nan 0.000 0.474 157 Q N 0.271 120.171 119.800 0.167 0.000 2.152 157 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 157 Q C 2.129 178.108 176.000 -0.034 0.000 0.985 157 Q CA 1.859 57.730 55.803 0.113 0.000 0.863 157 Q CB -0.712 28.202 28.738 0.292 0.000 0.904 157 Q HN 0.501 nan 8.270 nan 0.000 0.422 158 E N 1.226 121.414 120.200 -0.020 0.000 2.150 158 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 158 E C 1.707 178.221 176.600 -0.144 0.000 0.985 158 E CA 1.185 57.561 56.400 -0.041 0.000 0.814 158 E CB -0.101 29.605 29.700 0.010 0.000 0.752 158 E HN 0.279 nan 8.360 nan 0.000 0.466 159 R N -0.017 120.322 120.500 -0.269 0.000 2.115 159 R HA 0.137 4.477 4.340 -0.000 0.000 0.226 159 R C 2.373 178.399 176.300 -0.456 0.000 1.100 159 R CA 1.069 56.956 56.100 -0.356 0.000 0.980 159 R CB -0.322 29.700 30.300 -0.464 0.000 0.875 159 R HN 0.254 nan 8.270 nan 0.000 0.445 160 A N 1.250 123.710 122.820 -0.601 0.000 1.930 160 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 160 A C 2.051 179.447 177.584 -0.313 0.000 1.175 160 A CA 0.843 52.475 52.037 -0.675 0.000 0.627 160 A CB -0.344 18.035 19.000 -1.034 0.000 0.815 160 A HN 0.216 nan 8.150 nan 0.000 0.443 161 L N -0.229 120.919 121.223 -0.125 0.000 2.083 161 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 161 L C 2.390 179.069 176.870 -0.318 0.000 1.083 161 L CA 1.703 56.506 54.840 -0.062 0.000 0.752 161 L CB -0.477 41.550 42.059 -0.054 0.000 0.899 161 L HN 0.230 nan 8.230 nan 0.000 0.433 162 R N -0.728 119.643 120.500 -0.215 0.000 2.091 162 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 162 R C 2.323 178.526 176.300 -0.161 0.000 1.136 162 R CA 1.752 57.768 56.100 -0.140 0.000 0.959 162 R CB -1.779 28.453 30.300 -0.115 0.000 0.856 162 R HN 0.465 nan 8.270 nan 0.000 0.437 163 C N -0.237 118.922 119.300 -0.235 0.000 2.446 163 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 163 C C 2.607 177.473 174.990 -0.207 0.000 1.275 163 C CA 0.107 58.982 59.018 -0.239 0.000 1.727 163 C CB -1.228 26.312 27.740 -0.332 0.000 2.010 163 C HN 0.345 nan 8.230 nan 0.000 0.486 164 F N 0.610 120.433 119.950 -0.213 0.000 2.091 164 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 164 F C 2.739 178.296 175.800 -0.405 0.000 1.103 164 F CA 1.912 59.758 58.000 -0.256 0.000 1.228 164 F CB -0.618 38.195 39.000 -0.311 0.000 0.984 164 F HN 0.372 nan 8.300 nan 0.000 0.477 165 H N -0.150 118.824 119.070 -0.159 0.000 2.421 165 H HA -0.131 4.424 4.556 -0.000 0.000 0.298 165 H C 2.172 177.364 175.328 -0.226 0.000 1.087 165 H CA 1.274 57.162 56.048 -0.267 0.000 1.330 165 H CB -0.597 29.053 29.762 -0.186 0.000 1.388 165 H HN 0.310 nan 8.280 nan 0.000 0.526 166 Q N 0.467 120.238 119.800 -0.047 0.000 2.167 166 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 166 Q C 2.729 178.695 176.000 -0.056 0.000 0.970 166 Q CA 0.539 56.307 55.803 -0.058 0.000 0.855 166 Q CB -0.421 28.282 28.738 -0.057 0.000 0.911 166 Q HN 0.469 nan 8.270 nan 0.000 0.438 167 L N -0.350 120.850 121.223 -0.038 0.000 2.156 167 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 167 L C 2.260 179.079 176.870 -0.086 0.000 1.095 167 L CA 0.645 55.554 54.840 0.115 0.000 0.770 167 L CB -0.357 41.944 42.059 0.403 0.000 0.914 167 L HN 0.191 nan 8.230 nan 0.000 0.439 168 M N -0.656 118.591 119.600 -0.587 0.000 2.557 168 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 168 M C 1.824 177.850 176.300 -0.456 0.000 1.086 168 M CA 1.204 55.846 55.300 -1.096 0.000 1.096 168 M CB -0.190 31.741 32.600 -1.114 0.000 1.424 168 M HN 0.125 nan 8.290 nan 0.000 0.488 169 K N 0.067 120.347 120.400 -0.199 0.000 2.217 169 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 169 K C 0.568 177.188 176.600 0.034 0.000 1.051 169 K CA 0.442 56.684 56.287 -0.075 0.000 0.952 169 K CB -0.165 32.307 32.500 -0.046 0.000 0.736 169 K HN 0.172 nan 8.250 nan 0.000 0.453 170 D N 1.773 122.255 120.400 0.135 0.000 2.349 170 D HA -0.050 4.589 4.640 -0.000 0.000 0.266 170 D C 0.715 177.193 176.300 0.296 0.000 1.293 170 D CA 0.320 54.477 54.000 0.262 0.000 0.926 170 D CB 0.995 42.065 40.800 0.450 0.000 1.090 170 D HN 0.200 nan 8.370 nan 0.000 0.502 171 T N -0.565 114.107 114.554 0.196 0.000 3.160 171 T HA -0.121 4.229 4.350 -0.000 0.000 0.257 171 T C 1.651 176.452 174.700 0.168 0.000 1.147 171 T CA 0.888 63.092 62.100 0.174 0.000 1.064 171 T CB -0.361 68.571 68.868 0.107 0.000 0.949 171 T HN 0.379 nan 8.240 nan 0.000 0.526 172 T N 0.036 114.706 114.554 0.193 0.000 3.051 172 T HA 0.242 4.592 4.350 -0.000 0.000 0.269 172 T C 0.501 175.272 174.700 0.119 0.000 1.127 172 T CA 0.127 62.318 62.100 0.151 0.000 1.107 172 T CB -0.470 68.505 68.868 0.178 0.000 0.898 172 T HN 0.401 nan 8.240 nan 0.000 0.517 173 L N 1.514 122.829 121.223 0.154 0.000 2.346 173 L HA 0.488 4.827 4.340 -0.000 0.000 0.274 173 L C 0.048 176.913 176.870 -0.009 0.000 1.007 173 L CA -1.121 53.725 54.840 0.010 0.000 0.818 173 L CB 1.609 43.612 42.059 -0.094 0.000 1.284 173 L HN -0.086 nan 8.230 nan 0.000 0.424 174 N N 2.068 120.698 118.700 -0.116 0.000 2.895 174 N HA 0.071 4.811 4.740 -0.000 0.000 0.277 174 N C -1.198 174.248 175.510 -0.106 0.000 1.185 174 N CA -0.229 52.782 53.050 -0.065 0.000 1.106 174 N CB -0.082 38.360 38.487 -0.076 0.000 1.422 174 N HN 0.278 nan 8.380 nan 0.000 0.521 175 W N 2.554 123.828 121.300 -0.043 0.000 2.238 175 W HA 0.343 5.002 4.660 -0.000 0.000 0.321 175 W C 0.495 176.998 176.519 -0.026 0.000 1.293 175 W CA -0.503 56.809 57.345 -0.055 0.000 1.204 175 W CB 0.859 30.282 29.460 -0.063 0.000 1.167 175 W HN -0.078 nan 8.180 nan 0.000 0.553 176 K N 4.272 124.819 120.400 0.244 0.000 2.471 176 K HA 0.387 4.707 4.320 -0.000 0.000 0.252 176 K C -0.477 176.237 176.600 0.189 0.000 0.938 176 K CA -0.952 55.429 56.287 0.156 0.000 0.796 176 K CB 1.745 34.291 32.500 0.075 0.000 1.161 176 K HN 0.269 nan 8.250 nan 0.000 0.425 177 M N 2.320 122.011 119.600 0.151 0.000 2.235 177 M HA 0.320 4.800 4.480 -0.000 0.000 0.351 177 M C 0.014 176.379 176.300 0.108 0.000 1.178 177 M CA -0.821 54.577 55.300 0.164 0.000 1.143 177 M CB 0.822 33.492 32.600 0.117 0.000 1.530 177 M HN 0.149 nan 8.290 nan 0.000 0.461 178 V N 2.077 122.049 119.914 0.098 0.000 2.540 178 V HA 0.203 4.322 4.120 -0.000 0.000 0.302 178 V C -0.353 175.760 176.094 0.032 0.000 1.035 178 V CA -1.003 61.325 62.300 0.045 0.000 0.873 178 V CB 2.022 33.857 31.823 0.020 0.000 0.992 178 V HN 0.739 nan 8.190 nan 0.000 0.428 179 D N 4.109 124.522 120.400 0.022 0.000 2.402 179 D HA 0.302 4.942 4.640 -0.000 0.000 0.235 179 D C 0.830 177.131 176.300 0.003 0.000 1.226 179 D CA -0.042 53.967 54.000 0.016 0.000 0.918 179 D CB 1.431 42.239 40.800 0.014 0.000 1.043 179 D HN 0.654 nan 8.370 nan 0.000 0.506 180 A N 2.905 125.719 122.820 -0.010 0.000 2.276 180 A HA 0.014 4.333 4.320 -0.000 0.000 0.212 180 A C 1.872 179.446 177.584 -0.015 0.000 1.230 180 A CA 0.529 52.554 52.037 -0.021 0.000 0.844 180 A CB -0.353 18.616 19.000 -0.050 0.000 0.860 180 A HN 0.511 nan 8.150 nan 0.000 0.486 181 S N -0.341 115.355 115.700 -0.007 0.000 2.496 181 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 181 S C 0.914 175.512 174.600 -0.004 0.000 0.996 181 S CA 0.035 58.231 58.200 -0.005 0.000 0.927 181 S CB -0.120 63.079 63.200 -0.000 0.000 0.774 181 S HN 0.548 nan 8.310 nan 0.000 0.524 182 K N 2.216 122.616 120.400 -0.001 0.000 2.136 182 K HA 0.277 4.597 4.320 -0.000 0.000 0.237 182 K C 0.739 177.340 176.600 0.003 0.000 1.048 182 K CA 0.169 56.457 56.287 0.002 0.000 0.880 182 K CB 0.131 32.634 32.500 0.005 0.000 1.105 182 K HN 0.426 nan 8.250 nan 0.000 0.507 183 S N -0.332 115.371 115.700 0.006 0.000 2.587 183 S HA 0.030 4.499 4.470 -0.000 0.000 0.260 183 S C 1.509 176.117 174.600 0.013 0.000 1.353 183 S CA -0.450 57.754 58.200 0.006 0.000 0.995 183 S CB 0.160 63.365 63.200 0.009 0.000 0.912 183 S HN 0.515 nan 8.310 nan 0.000 0.568 184 I N 0.927 121.502 120.570 0.008 0.000 2.163 184 I HA -0.171 3.998 4.170 -0.000 0.000 0.243 184 I C 2.562 178.707 176.117 0.046 0.000 1.085 184 I CA 1.570 62.878 61.300 0.012 0.000 1.347 184 I CB -0.454 37.540 38.000 -0.010 0.000 1.044 184 I HN 0.672 nan 8.210 nan 0.000 0.408 185 E N 0.833 121.061 120.200 0.046 0.000 2.150 185 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 185 E C 2.262 178.920 176.600 0.097 0.000 0.985 185 E CA 1.377 57.833 56.400 0.093 0.000 0.814 185 E CB -0.262 29.475 29.700 0.061 0.000 0.752 185 E HN 0.524 nan 8.360 nan 0.000 0.466 186 A N 0.870 123.720 122.820 0.051 0.000 1.929 186 A HA -0.067 4.252 4.320 -0.000 0.000 0.216 186 A C 2.556 180.156 177.584 0.026 0.000 1.176 186 A CA 0.933 52.987 52.037 0.030 0.000 0.628 186 A CB -0.420 18.590 19.000 0.016 0.000 0.816 186 A HN 0.125 nan 8.150 nan 0.000 0.444 187 V N -0.235 119.702 119.914 0.039 0.000 2.515 187 V HA -0.237 3.882 4.120 -0.000 0.000 0.250 187 V C 2.456 178.584 176.094 0.056 0.000 1.058 187 V CA 2.348 64.667 62.300 0.033 0.000 1.064 187 V CB -0.967 30.873 31.823 0.028 0.000 0.675 187 V HN 0.862 nan 8.190 nan 0.000 0.461 188 H N 0.928 119.990 119.070 -0.013 0.000 2.321 188 H HA -0.186 4.370 4.556 -0.001 0.000 0.300 188 H C 2.187 177.509 175.328 -0.010 0.000 1.087 188 H CA 2.307 58.347 56.048 -0.013 0.000 1.319 188 H CB -0.071 29.684 29.762 -0.011 0.000 1.379 188 H HN 0.430 nan 8.280 nan 0.000 0.501 189 E N 0.380 120.464 120.200 -0.193 0.000 2.058 189 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 189 E C 1.761 178.264 176.600 -0.161 0.000 0.997 189 E CA 1.795 58.051 56.400 -0.240 0.000 0.801 189 E CB -0.400 29.240 29.700 -0.100 0.000 0.746 189 E HN 0.550 nan 8.360 nan 0.000 0.450 190 D N 0.067 120.416 120.400 -0.085 0.000 2.106 190 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 190 D C 2.093 178.355 176.300 -0.064 0.000 0.997 190 D CA 1.460 55.427 54.000 -0.056 0.000 0.834 190 D CB -0.348 40.437 40.800 -0.024 0.000 0.956 190 D HN 0.307 nan 8.370 nan 0.000 0.448 191 I N 0.405 120.937 120.570 -0.065 0.000 2.163 191 I HA -0.267 3.902 4.170 -0.000 0.000 0.243 191 I C 2.658 178.723 176.117 -0.087 0.000 1.085 191 I CA 0.997 62.265 61.300 -0.053 0.000 1.347 191 I CB -0.199 37.796 38.000 -0.009 0.000 1.044 191 I HN -0.039 nan 8.210 nan 0.000 0.408 192 R N 0.684 121.078 120.500 -0.176 0.000 2.083 192 R HA -0.162 4.177 4.340 -0.000 0.000 0.237 192 R C 2.296 178.531 176.300 -0.108 0.000 1.137 192 R CA 1.670 57.665 56.100 -0.175 0.000 0.951 192 R CB -0.179 29.905 30.300 -0.360 0.000 0.851 192 R HN 0.173 nan 8.270 nan 0.000 0.434 193 V N 1.338 121.190 119.914 -0.103 0.000 2.343 193 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 193 V C 2.343 178.407 176.094 -0.049 0.000 1.051 193 V CA 1.599 63.861 62.300 -0.062 0.000 1.036 193 V CB -0.349 31.440 31.823 -0.056 0.000 0.654 193 V HN 0.332 nan 8.190 nan 0.000 0.451 194 L N -0.264 120.929 121.223 -0.049 0.000 2.046 194 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 194 L C 2.611 179.451 176.870 -0.051 0.000 1.077 194 L CA 1.690 56.506 54.840 -0.039 0.000 0.747 194 L CB -0.638 41.404 42.059 -0.029 0.000 0.896 194 L HN 0.299 nan 8.230 nan 0.000 0.432 195 S N -0.677 114.985 115.700 -0.063 0.000 2.355 195 S HA -0.152 4.317 4.470 -0.000 0.000 0.222 195 S C 1.857 176.397 174.600 -0.100 0.000 1.031 195 S CA 0.998 59.148 58.200 -0.083 0.000 0.993 195 S CB -0.202 62.948 63.200 -0.084 0.000 0.859 195 S HN 0.393 nan 8.310 nan 0.000 0.453 196 E N 1.064 121.217 120.200 -0.078 0.000 2.118 196 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 196 E C 1.776 178.353 176.600 -0.038 0.000 0.992 196 E CA 1.107 57.475 56.400 -0.053 0.000 0.804 196 E CB -0.359 29.346 29.700 0.007 0.000 0.741 196 E HN 0.419 nan 8.360 nan 0.000 0.458 197 D N 0.420 120.799 120.400 -0.035 0.000 2.117 197 D HA -0.073 4.566 4.640 -0.000 0.000 0.198 197 D C 1.837 178.116 176.300 -0.035 0.000 0.982 197 D CA 1.427 55.412 54.000 -0.025 0.000 0.828 197 D CB -0.043 40.744 40.800 -0.022 0.000 0.967 197 D HN 0.091 nan 8.370 nan 0.000 0.464 198 A N 0.140 122.929 122.820 -0.052 0.000 1.930 198 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 198 A C 2.500 180.042 177.584 -0.068 0.000 1.175 198 A CA 0.897 52.898 52.037 -0.060 0.000 0.627 198 A CB -0.643 18.313 19.000 -0.074 0.000 0.815 198 A HN 0.358 nan 8.150 nan 0.000 0.443 199 I N -0.585 119.929 120.570 -0.093 0.000 2.353 199 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 199 I C 2.868 178.957 176.117 -0.045 0.000 1.119 199 I CA 0.805 62.040 61.300 -0.107 0.000 1.417 199 I CB -0.231 37.630 38.000 -0.232 0.000 1.078 199 I HN 0.372 nan 8.210 nan 0.000 0.421 200 A N 0.842 123.648 122.820 -0.023 0.000 1.826 200 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 200 A C 2.436 180.017 177.584 -0.004 0.000 1.212 200 A CA 2.416 54.456 52.037 0.006 0.000 0.605 200 A CB -1.233 17.777 19.000 0.017 0.000 0.861 200 A HN 0.442 nan 8.150 nan 0.000 0.447 201 T N -2.312 112.235 114.554 -0.011 0.000 2.623 201 T HA 0.105 4.455 4.350 -0.000 0.000 0.254 201 T C 2.054 176.744 174.700 -0.016 0.000 1.075 201 T CA 2.284 64.378 62.100 -0.010 0.000 1.177 201 T CB -1.121 67.741 68.868 -0.010 0.000 0.869 201 T HN 0.955 nan 8.240 nan 0.000 0.403 202 A N 2.078 124.883 122.820 -0.025 0.000 2.001 202 A HA -0.242 4.078 4.320 -0.000 0.000 0.224 202 A C 2.659 180.226 177.584 -0.028 0.000 1.203 202 A CA 3.414 55.433 52.037 -0.031 0.000 0.667 202 A CB -2.005 16.968 19.000 -0.046 0.000 0.823 202 A HN 0.949 nan 8.150 nan 0.000 0.473 203 T N -2.748 111.790 114.554 -0.027 0.000 3.085 203 T HA 0.023 4.373 4.350 -0.000 0.000 0.263 203 T C 1.271 175.964 174.700 -0.013 0.000 1.127 203 T CA 1.101 63.188 62.100 -0.022 0.000 1.103 203 T CB -0.309 68.546 68.868 -0.022 0.000 0.921 203 T HN 0.663 nan 8.240 nan 0.000 0.510 204 E N 1.256 121.451 120.200 -0.008 0.000 2.401 204 E HA 0.065 4.415 4.350 -0.000 0.000 0.199 204 E C 1.038 177.636 176.600 -0.003 0.000 1.023 204 E CA 0.825 57.223 56.400 -0.004 0.000 0.859 204 E CB -0.184 29.515 29.700 -0.002 0.000 0.780 204 E HN 0.793 nan 8.360 nan 0.000 0.523 205 K N 2.108 122.505 120.400 -0.006 0.000 2.156 205 K HA 0.329 4.648 4.320 -0.000 0.000 0.254 205 K C -2.707 173.889 176.600 -0.006 0.000 0.950 205 K CA -2.147 54.138 56.287 -0.004 0.000 0.849 205 K CB 0.064 32.561 32.500 -0.005 0.000 1.100 205 K HN -0.186 nan 8.250 nan 0.000 0.434 206 P HA 0.086 nan 4.420 nan 0.000 0.270 206 P C -0.196 177.099 177.300 -0.008 0.000 1.223 206 P CA -0.662 62.436 63.100 -0.003 0.000 0.785 206 P CB 0.361 32.063 31.700 0.003 0.000 0.923 207 L N 1.686 122.903 121.223 -0.010 0.000 2.540 207 L HA 0.292 4.631 4.340 -0.000 0.000 0.276 207 L C 0.811 177.674 176.870 -0.012 0.000 1.212 207 L CA 0.755 55.584 54.840 -0.018 0.000 0.893 207 L CB -0.517 41.532 42.059 -0.016 0.000 1.138 207 L HN 0.550 nan 8.230 nan 0.000 0.491 208 G N 3.936 112.724 108.800 -0.020 0.000 2.537 208 G HA2 0.457 4.417 3.960 -0.000 0.000 0.297 208 G HA3 0.457 4.417 3.960 -0.000 0.000 0.297 208 G C -1.000 173.891 174.900 -0.015 0.000 1.310 208 G CA -0.569 44.524 45.100 -0.011 0.000 1.027 208 G HN 0.700 nan 8.290 nan 0.000 0.505 209 E N -0.855 119.343 120.200 -0.002 0.000 2.187 209 E HA 0.304 4.654 4.350 -0.000 0.000 0.268 209 E C -0.927 175.661 176.600 -0.021 0.000 0.896 209 E CA -0.780 55.621 56.400 0.001 0.000 0.766 209 E CB 2.516 32.243 29.700 0.045 0.000 1.142 209 E HN 0.255 nan 8.360 nan 0.000 0.408 210 L N 3.708 124.874 121.223 -0.094 0.000 2.453 210 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 210 L C -0.325 176.549 176.870 0.007 0.000 1.182 210 L CA 0.420 55.130 54.840 -0.216 0.000 0.858 210 L CB -0.159 41.600 42.059 -0.500 0.000 1.120 210 L HN 0.717 nan 8.230 nan 0.000 0.474 211 W N 4.326 125.664 121.300 0.064 0.000 5.271 211 W HA -0.286 4.373 4.660 -0.000 0.000 0.364 211 W C 0.554 177.105 176.519 0.054 0.000 1.342 211 W CA 0.998 58.382 57.345 0.065 0.000 0.899 211 W CB -1.820 27.671 29.460 0.052 0.000 2.450 211 W HN 0.773 nan 8.180 nan 0.000 1.508 212 K N 0.000 120.531 120.400 0.218 0.000 2.780 212 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 212 K CA 0.000 56.376 56.287 0.149 0.000 0.838 212 K CB 0.000 32.579 32.500 0.132 0.000 1.064 212 K HN 0.000 nan 8.250 nan 0.000 0.543