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 1dfp_1_B DATA FIRST_RESID 16 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NXGAHLcGGV LVAEQWVLSA AHcLEDGKVQ DATA SEQUENCE VLLGAHSLSQ PEPSKRLYDV LRAVPHPDSQ PDTIDHDLLL LQLSEKATLG DATA SEQUENCE XXPAVRPLWQ RVDDVAPGTL cDVAGWGIVN HAXGRRPDSL QHVLLPVLDR DATA SEQUENCE ATcNTHHDGA ITERLMcAES NRRDScKGDS GGPLVcGXXX XGVLEGVVTS DATA SEQUENCE GSRVcGNRKP GIYTRVASYA AWIDSVLA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.093 176.117 -0.041 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 17 L N 5.732 126.929 121.223 -0.043 0.000 2.371 17 L HA 0.733 5.049 4.340 -0.040 0.000 0.272 17 L C 1.350 178.194 176.870 -0.042 0.000 1.124 17 L CA 1.321 56.125 54.840 -0.060 0.000 0.816 17 L CB 1.341 43.356 42.059 -0.073 0.000 1.129 17 L HN 0.887 nan 8.230 nan 0.000 0.448 18 G N 2.746 111.522 108.800 -0.040 0.000 2.203 18 G HA2 -0.234 3.702 3.960 -0.040 0.000 0.263 18 G HA3 -0.234 3.702 3.960 -0.040 0.000 0.263 18 G C 0.400 175.268 174.900 -0.055 0.000 1.012 18 G CA 0.481 45.559 45.100 -0.036 0.000 0.749 18 G HN 1.181 nan 8.290 nan 0.000 0.512 19 G N -0.561 108.200 108.800 -0.066 0.000 2.782 19 G HA2 0.896 4.832 3.960 -0.040 0.000 0.201 19 G HA3 0.896 4.832 3.960 -0.040 0.000 0.201 19 G C 0.023 174.880 174.900 -0.072 0.000 1.374 19 G CA -0.235 44.802 45.100 -0.104 0.000 1.039 19 G HN 1.238 nan 8.290 nan 0.000 0.576 20 R N -1.047 119.418 120.500 -0.059 0.000 2.739 20 R HA 0.536 4.852 4.340 -0.040 0.000 0.271 20 R C -0.820 175.539 176.300 0.098 0.000 1.010 20 R CA -0.800 55.310 56.100 0.017 0.000 0.897 20 R CB 1.530 31.847 30.300 0.028 0.000 1.236 20 R HN 0.482 nan 8.270 nan 0.000 0.466 21 E N 1.175 121.416 120.200 0.068 0.000 2.452 21 E HA 0.210 4.535 4.350 -0.040 0.000 0.261 21 E C -0.562 176.089 176.600 0.085 0.000 0.987 21 E CA 0.045 56.480 56.400 0.059 0.000 0.926 21 E CB 0.784 30.519 29.700 0.059 0.000 0.934 21 E HN 0.599 nan 8.360 nan 0.000 0.452 22 A N 4.259 127.095 122.820 0.026 0.000 2.304 22 A HA 0.201 4.497 4.320 -0.040 0.000 0.271 22 A C -0.559 176.977 177.584 -0.080 0.000 1.091 22 A CA -0.616 51.340 52.037 -0.135 0.000 0.812 22 A CB 0.453 19.292 19.000 -0.268 0.000 1.056 22 A HN 0.733 nan 8.150 nan 0.000 0.489 23 E N 1.380 121.470 120.200 -0.185 0.000 2.417 23 E HA 0.333 4.659 4.350 -0.040 0.000 0.261 23 E C 1.301 177.728 176.600 -0.288 0.000 1.000 23 E CA 0.603 56.892 56.400 -0.186 0.000 0.919 23 E CB 0.323 29.933 29.700 -0.150 0.000 0.955 23 E HN 0.812 nan 8.360 nan 0.000 0.455 24 A N 4.250 126.769 122.820 -0.501 0.000 2.261 24 A HA -0.339 3.957 4.320 -0.040 0.000 0.271 24 A C 0.774 177.969 177.584 -0.649 0.000 2.785 24 A CA 2.397 53.919 52.037 -0.859 0.000 1.014 24 A CB -0.946 17.801 19.000 -0.421 0.000 0.645 24 A HN 0.838 nan 8.150 nan 0.000 0.482 25 H N -1.573 117.398 119.070 -0.164 0.000 2.528 25 H HA 0.592 5.122 4.556 -0.044 0.000 0.256 25 H C 0.936 176.207 175.328 -0.095 0.000 1.204 25 H CA 0.286 56.288 56.048 -0.076 0.000 0.955 25 H CB 0.187 29.930 29.762 -0.033 0.000 1.817 25 H HN 0.590 nan 8.280 nan 0.000 0.579 26 A N 0.581 123.358 122.820 -0.071 0.000 2.235 26 A HA 0.087 4.383 4.320 -0.040 0.000 0.208 26 A C 1.046 178.556 177.584 -0.123 0.000 1.172 26 A CA 0.337 52.328 52.037 -0.078 0.000 0.786 26 A CB -0.034 18.908 19.000 -0.098 0.000 0.804 26 A HN 0.317 nan 8.150 nan 0.000 0.479 27 R N -0.584 119.784 120.500 -0.221 0.000 2.629 27 R HA 0.222 4.538 4.340 -0.040 0.000 0.277 27 R C -2.366 173.600 176.300 -0.557 0.000 1.637 27 R CA -1.489 54.284 56.100 -0.545 0.000 1.663 27 R CB 0.792 30.712 30.300 -0.634 0.000 1.228 27 R HN 0.099 nan 8.270 nan 0.000 0.632 28 P HA -0.213 nan 4.420 nan 0.000 0.218 28 P C 0.509 177.803 177.300 -0.009 0.000 1.146 28 P CA 1.269 64.337 63.100 -0.054 0.000 0.813 28 P CB 0.049 31.776 31.700 0.046 0.000 0.778 29 Y N -3.739 116.615 120.300 0.091 0.000 2.523 29 Y HA 0.380 4.924 4.550 -0.010 0.000 0.279 29 Y C 1.029 176.999 175.900 0.116 0.000 1.139 29 Y CA -0.922 57.235 58.100 0.095 0.000 1.296 29 Y CB -1.179 37.334 38.460 0.087 0.000 1.045 29 Y HN -0.195 nan 8.280 nan 0.000 0.538 30 M N 2.391 121.921 119.600 -0.116 0.000 2.238 30 M HA 0.468 4.924 4.480 -0.040 0.000 0.350 30 M C -0.369 176.074 176.300 0.238 0.000 1.321 30 M CA -0.618 54.726 55.300 0.073 0.000 1.097 30 M CB 0.061 32.600 32.600 -0.102 0.000 1.713 30 M HN 0.369 nan 8.290 nan 0.000 0.455 31 A N 3.406 126.412 122.820 0.311 0.000 2.413 31 A HA 0.782 5.078 4.320 -0.040 0.000 0.307 31 A C -1.014 176.786 177.584 0.360 0.000 1.087 31 A CA -0.728 51.480 52.037 0.284 0.000 0.750 31 A CB 1.626 20.737 19.000 0.185 0.000 1.296 31 A HN 0.696 nan 8.150 nan 0.000 0.423 32 S N 0.683 116.499 115.700 0.193 0.000 2.456 32 S HA 0.555 5.001 4.470 -0.040 0.000 0.316 32 S C -0.870 173.764 174.600 0.057 0.000 1.089 32 S CA -0.407 57.867 58.200 0.124 0.000 1.101 32 S CB 0.664 63.712 63.200 -0.253 0.000 0.995 32 S HN 0.799 nan 8.310 nan 0.000 0.468 33 V N 6.621 126.547 119.914 0.021 0.000 2.383 33 V HA 0.404 4.500 4.120 -0.040 0.000 0.275 33 V C -0.014 176.017 176.094 -0.106 0.000 1.036 33 V CA -0.401 61.881 62.300 -0.030 0.000 0.889 33 V CB 1.150 32.964 31.823 -0.015 0.000 0.985 33 V HN 0.849 nan 8.190 nan 0.000 0.459 34 Q N 4.626 124.388 119.800 -0.063 0.000 2.306 34 Q HA 0.625 4.941 4.340 -0.040 0.000 0.265 34 Q C -1.102 174.869 176.000 -0.049 0.000 1.022 34 Q CA -0.755 55.006 55.803 -0.070 0.000 0.853 34 Q CB 3.088 31.795 28.738 -0.051 0.000 1.327 34 Q HN 0.508 nan 8.270 nan 0.000 0.449 35 L N 3.699 124.893 121.223 -0.049 0.000 2.345 35 L HA 0.356 4.672 4.340 -0.040 0.000 0.274 35 L C -1.104 175.751 176.870 -0.025 0.000 0.999 35 L CA -0.170 54.651 54.840 -0.032 0.000 0.849 35 L CB 0.743 42.783 42.059 -0.032 0.000 1.220 35 L HN 0.785 nan 8.230 nan 0.000 0.422 39 A N 0.448 123.254 122.820 -0.025 0.000 2.371 39 A HA 0.695 4.991 4.320 -0.040 0.000 0.311 39 A C -0.433 177.145 177.584 -0.009 0.000 1.068 39 A CA -0.725 51.306 52.037 -0.011 0.000 0.744 39 A CB 0.831 19.829 19.000 -0.003 0.000 1.239 39 A HN 0.714 nan 8.150 nan 0.000 0.435 40 H N 1.653 120.670 119.070 -0.088 0.000 3.125 40 H HA 0.193 4.724 4.556 -0.042 0.000 0.310 40 H C 0.437 175.749 175.328 -0.027 0.000 0.980 40 H CA 0.781 56.773 56.048 -0.093 0.000 1.422 40 H CB 0.545 30.227 29.762 -0.133 0.000 1.432 40 H HN 0.590 nan 8.280 nan 0.000 0.577 41 L N 4.103 124.970 121.223 -0.594 0.000 2.541 41 L HA 0.332 4.647 4.340 -0.040 0.000 0.187 41 L C -0.051 176.530 176.870 -0.482 0.000 1.098 41 L CA 0.827 55.440 54.840 -0.379 0.000 0.846 41 L CB 0.362 42.311 42.059 -0.184 0.000 1.151 41 L HN 0.679 nan 8.230 nan 0.000 0.492 42 c N -1.356 116.946 118.600 -0.496 0.000 3.259 42 c HA 0.819 5.365 4.570 -0.040 0.000 0.328 42 c C 0.514 174.595 174.090 -0.014 0.000 1.425 42 c CA -0.538 55.678 56.329 -0.188 0.000 1.465 42 c CB 1.020 43.502 42.510 -0.046 0.000 1.890 42 c HN 0.551 nan 8.230 nan 0.000 0.450 43 G N -0.590 108.325 108.800 0.191 0.000 2.531 43 G HA2 0.748 4.683 3.960 -0.040 0.000 0.313 43 G HA3 0.748 4.683 3.960 -0.040 0.000 0.313 43 G C -0.408 174.615 174.900 0.205 0.000 1.238 43 G CA 0.216 45.505 45.100 0.315 0.000 0.994 43 G HN 1.323 nan 8.290 nan 0.000 0.493 44 G N -2.533 106.406 108.800 0.231 0.000 2.600 44 G HA2 0.576 4.512 3.960 -0.040 0.000 0.293 44 G HA3 0.576 4.512 3.960 -0.040 0.000 0.293 44 G C -2.021 173.009 174.900 0.217 0.000 1.408 44 G CA -0.362 44.847 45.100 0.181 0.000 0.782 44 G HN 1.118 nan 8.290 nan 0.000 0.482 45 V N 0.427 120.458 119.914 0.194 0.000 2.623 45 V HA 0.448 4.544 4.120 -0.040 0.000 0.304 45 V C -0.593 175.622 176.094 0.202 0.000 1.054 45 V CA -0.723 61.723 62.300 0.243 0.000 0.882 45 V CB 1.612 33.545 31.823 0.184 0.000 1.002 45 V HN 0.811 nan 8.190 nan 0.000 0.424 46 L N 4.834 126.195 121.223 0.230 0.000 2.418 46 L HA 0.343 4.658 4.340 -0.040 0.000 0.274 46 L C 0.582 177.567 176.870 0.192 0.000 1.135 46 L CA 0.957 55.903 54.840 0.176 0.000 0.870 46 L CB 1.257 43.409 42.059 0.155 0.000 1.154 46 L HN 0.508 nan 8.230 nan 0.000 0.462 47 V N 4.841 124.870 119.914 0.193 0.000 3.477 47 V HA 0.663 4.759 4.120 -0.040 0.000 0.297 47 V C 0.416 176.675 176.094 0.275 0.000 1.433 47 V CA 0.728 63.175 62.300 0.245 0.000 1.052 47 V CB 0.210 32.155 31.823 0.204 0.000 0.895 47 V HN 0.988 nan 8.190 nan 0.000 0.438 48 A N -1.029 121.926 122.820 0.224 0.000 2.515 48 A HA 0.490 4.786 4.320 -0.040 0.000 0.292 48 A C 0.395 178.079 177.584 0.168 0.000 1.065 48 A CA -0.140 52.021 52.037 0.207 0.000 0.641 48 A CB 0.418 19.573 19.000 0.258 0.000 1.306 48 A HN 0.043 nan 8.150 nan 0.000 0.441 49 E N -0.588 119.692 120.200 0.133 0.000 2.171 49 E HA -0.228 4.098 4.350 -0.040 0.000 0.197 49 E C 1.208 177.819 176.600 0.018 0.000 0.997 49 E CA 1.834 58.277 56.400 0.071 0.000 0.810 49 E CB 0.178 29.916 29.700 0.064 0.000 0.738 49 E HN 0.519 nan 8.360 nan 0.000 0.467 50 Q N -1.309 118.527 119.800 0.059 0.000 2.112 50 Q HA 0.089 4.405 4.340 -0.040 0.000 0.222 50 Q C -1.374 174.435 176.000 -0.319 0.000 0.798 50 Q CA -0.332 55.385 55.803 -0.142 0.000 1.060 50 Q CB 0.644 29.278 28.738 -0.173 0.000 1.184 50 Q HN 0.057 nan 8.270 nan 0.000 0.475 51 W N -0.059 121.215 121.300 -0.042 0.000 2.883 51 W HA 0.584 5.217 4.660 -0.045 0.000 0.335 51 W C -0.924 175.579 176.519 -0.027 0.000 1.083 51 W CA -0.648 56.672 57.345 -0.041 0.000 1.233 51 W CB 1.655 31.087 29.460 -0.047 0.000 1.412 51 W HN -0.288 nan 8.180 nan 0.000 0.490 52 V N 4.261 124.293 119.914 0.197 0.000 2.604 52 V HA 0.447 4.543 4.120 -0.040 0.000 0.305 52 V C -0.863 175.318 176.094 0.145 0.000 1.043 52 V CA -1.101 61.282 62.300 0.138 0.000 0.888 52 V CB 1.640 33.508 31.823 0.076 0.000 0.995 52 V HN 0.371 nan 8.190 nan 0.000 0.429 53 L N 4.066 125.356 121.223 0.110 0.000 2.307 53 L HA 0.835 5.150 4.340 -0.040 0.000 0.282 53 L C 0.041 176.959 176.870 0.081 0.000 1.051 53 L CA 1.131 56.014 54.840 0.072 0.000 0.804 53 L CB 1.585 43.653 42.059 0.015 0.000 1.197 53 L HN 0.790 nan 8.230 nan 0.000 0.431 54 S N 2.761 118.503 115.700 0.071 0.000 2.973 54 S HA 0.911 5.357 4.470 -0.040 0.000 0.317 54 S C -1.343 173.269 174.600 0.021 0.000 1.196 54 S CA -0.146 58.089 58.200 0.058 0.000 0.894 54 S CB 1.031 64.268 63.200 0.062 0.000 1.292 54 S HN 0.986 nan 8.310 nan 0.000 0.614 55 A N 0.560 123.381 122.820 0.001 0.000 2.305 55 A HA 0.775 5.071 4.320 -0.040 0.000 0.322 55 A C 1.024 178.572 177.584 -0.060 0.000 1.187 55 A CA 0.128 52.131 52.037 -0.057 0.000 0.825 55 A CB 0.699 19.668 19.000 -0.053 0.000 1.164 55 A HN 1.245 nan 8.150 nan 0.000 0.498 56 A N 1.138 123.873 122.820 -0.142 0.000 1.883 56 A HA -0.158 4.138 4.320 -0.040 0.000 0.217 56 A C 1.680 179.255 177.584 -0.015 0.000 1.186 56 A CA 1.932 53.907 52.037 -0.104 0.000 0.624 56 A CB -0.924 17.964 19.000 -0.188 0.000 0.822 56 A HN 0.898 nan 8.150 nan 0.000 0.444 57 H N -0.855 118.205 119.070 -0.015 0.000 2.518 57 H HA -0.084 4.449 4.556 -0.039 0.000 0.289 57 H C 2.218 177.539 175.328 -0.012 0.000 1.051 57 H CA 0.547 56.586 56.048 -0.016 0.000 1.280 57 H CB -0.981 28.764 29.762 -0.027 0.000 1.380 57 H HN 0.544 nan 8.280 nan 0.000 0.566 58 c N 0.226 118.880 118.600 0.090 0.000 2.413 58 c HA -0.129 4.417 4.570 -0.040 0.000 0.276 58 c C 1.942 176.052 174.090 0.034 0.000 1.248 58 c CA 0.522 56.878 56.329 0.044 0.000 1.742 58 c CB -0.907 41.613 42.510 0.017 0.000 2.017 58 c HN 0.274 nan 8.230 nan 0.000 0.481 59 L N 1.074 122.322 121.223 0.043 0.000 2.928 59 L HA 0.216 4.532 4.340 -0.040 0.000 0.236 59 L C 1.017 177.914 176.870 0.045 0.000 1.290 59 L CA 0.492 55.352 54.840 0.035 0.000 1.099 59 L CB -1.076 41.004 42.059 0.034 0.000 1.437 59 L HN 0.148 nan 8.230 nan 0.000 0.493 60 E N 0.299 120.531 120.200 0.052 0.000 2.608 60 E HA -0.148 4.178 4.350 -0.040 0.000 0.213 60 E C 0.664 177.277 176.600 0.022 0.000 1.356 60 E CA 0.091 56.518 56.400 0.045 0.000 1.201 60 E CB -0.736 28.977 29.700 0.021 0.000 1.210 60 E HN 0.389 nan 8.360 nan 0.000 0.456 61 D N -0.358 120.045 120.400 0.004 0.000 2.434 61 D HA -0.158 4.458 4.640 -0.040 0.000 0.221 61 D C 0.723 177.022 176.300 -0.001 0.000 0.982 61 D CA 1.014 55.015 54.000 0.002 0.000 1.002 61 D CB -0.182 40.618 40.800 0.001 0.000 0.854 61 D HN 0.372 nan 8.370 nan 0.000 0.504 62 G N 0.461 109.260 108.800 -0.001 0.000 2.569 62 G HA2 0.049 3.984 3.960 -0.040 0.000 0.249 62 G HA3 0.049 3.984 3.960 -0.040 0.000 0.249 62 G C -0.215 174.682 174.900 -0.006 0.000 1.216 62 G CA -0.739 44.358 45.100 -0.004 0.000 0.845 62 G HN 0.083 nan 8.290 nan 0.000 0.568 63 K N 0.921 121.316 120.400 -0.008 0.000 2.338 63 K HA 0.310 4.606 4.320 -0.040 0.000 0.290 63 K C -0.349 176.244 176.600 -0.011 0.000 1.069 63 K CA -0.331 55.950 56.287 -0.010 0.000 0.941 63 K CB 0.280 32.773 32.500 -0.012 0.000 1.023 63 K HN 0.144 nan 8.250 nan 0.000 0.477 64 V N 4.685 124.594 119.914 -0.009 0.000 2.532 64 V HA 0.339 4.435 4.120 -0.040 0.000 0.295 64 V C -0.257 175.835 176.094 -0.004 0.000 1.041 64 V CA -0.594 61.701 62.300 -0.009 0.000 0.926 64 V CB 1.611 33.431 31.823 -0.005 0.000 0.992 64 V HN 0.845 nan 8.190 nan 0.000 0.457 65 Q N 1.846 121.645 119.800 -0.002 0.000 2.534 65 Q HA 0.688 5.004 4.340 -0.040 0.000 0.290 65 Q C -1.903 174.113 176.000 0.025 0.000 0.991 65 Q CA -0.767 55.045 55.803 0.016 0.000 0.783 65 Q CB 2.948 31.693 28.738 0.011 0.000 1.470 65 Q HN 0.484 nan 8.270 nan 0.000 0.406 66 V N 1.666 121.619 119.914 0.065 0.000 2.540 66 V HA 0.444 4.540 4.120 -0.040 0.000 0.302 66 V C -1.226 174.943 176.094 0.126 0.000 1.035 66 V CA -0.746 61.597 62.300 0.072 0.000 0.873 66 V CB 1.721 33.572 31.823 0.048 0.000 0.992 66 V HN 0.558 nan 8.190 nan 0.000 0.428 67 L N 6.417 127.687 121.223 0.079 0.000 2.280 67 L HA 0.626 4.942 4.340 -0.040 0.000 0.287 67 L C -0.672 176.266 176.870 0.113 0.000 1.023 67 L CA 0.374 55.261 54.840 0.079 0.000 0.819 67 L CB 0.737 42.774 42.059 -0.036 0.000 1.212 67 L HN 0.533 nan 8.230 nan 0.000 0.420 68 L N 4.396 125.729 121.223 0.184 0.000 2.332 68 L HA 0.639 4.955 4.340 -0.040 0.000 0.269 68 L C 1.259 178.238 176.870 0.183 0.000 1.016 68 L CA -0.419 54.525 54.840 0.174 0.000 0.809 68 L CB 1.562 43.709 42.059 0.147 0.000 1.280 68 L HN 0.786 nan 8.230 nan 0.000 0.447 69 G N 0.833 109.746 108.800 0.189 0.000 2.166 69 G HA2 -0.244 3.692 3.960 -0.040 0.000 0.260 69 G HA3 -0.244 3.692 3.960 -0.040 0.000 0.260 69 G C 0.209 175.304 174.900 0.324 0.000 0.986 69 G CA 0.309 45.536 45.100 0.213 0.000 0.683 69 G HN 0.909 nan 8.290 nan 0.000 0.527 70 A N -1.395 121.605 122.820 0.300 0.000 2.264 70 A HA 0.840 5.136 4.320 -0.040 0.000 0.304 70 A C 0.537 178.335 177.584 0.356 0.000 1.100 70 A CA 0.864 53.081 52.037 0.301 0.000 0.839 70 A CB 1.064 20.133 19.000 0.115 0.000 1.121 70 A HN 1.053 nan 8.150 nan 0.000 0.496 71 H N -0.149 119.020 119.070 0.165 0.000 2.006 71 H HA 0.271 4.801 4.556 -0.042 0.000 0.189 71 H C 0.577 176.067 175.328 0.270 0.000 0.887 71 H CA 0.991 57.080 56.048 0.068 0.000 0.958 71 H CB 0.157 29.744 29.762 -0.293 0.000 1.163 71 H HN 0.644 nan 8.280 nan 0.000 0.364 72 S N 0.722 116.492 115.700 0.117 0.000 2.508 72 S HA 0.274 4.720 4.470 -0.040 0.000 0.284 72 S C 1.087 175.675 174.600 -0.021 0.000 1.192 72 S CA -0.653 57.572 58.200 0.041 0.000 1.070 72 S CB 0.562 63.805 63.200 0.072 0.000 1.004 72 S HN 0.428 nan 8.310 nan 0.000 0.493 73 L N 3.896 125.050 121.223 -0.114 0.000 2.395 73 L HA 0.024 4.340 4.340 -0.040 0.000 0.218 73 L C 2.233 179.034 176.870 -0.116 0.000 1.130 73 L CA 1.064 55.766 54.840 -0.230 0.000 0.826 73 L CB -0.329 41.535 42.059 -0.326 0.000 0.941 73 L HN 0.852 nan 8.230 nan 0.000 0.451 74 S N -2.947 112.720 115.700 -0.056 0.000 2.599 74 S HA 0.105 4.551 4.470 -0.040 0.000 0.236 74 S C 0.936 175.532 174.600 -0.007 0.000 1.077 74 S CA -0.524 57.658 58.200 -0.031 0.000 0.906 74 S CB 0.194 63.381 63.200 -0.021 0.000 0.804 74 S HN 0.122 nan 8.310 nan 0.000 0.497 75 Q N 3.379 123.187 119.800 0.013 0.000 2.327 75 Q HA 0.432 4.748 4.340 -0.040 0.000 0.254 75 Q C -2.586 173.437 176.000 0.039 0.000 0.952 75 Q CA -2.241 53.579 55.803 0.030 0.000 0.884 75 Q CB 0.257 29.024 28.738 0.048 0.000 1.224 75 Q HN 0.356 nan 8.270 nan 0.000 0.422 76 P HA 0.158 nan 4.420 nan 0.000 0.276 76 P C -0.912 176.420 177.300 0.053 0.000 1.230 76 P CA -0.060 63.060 63.100 0.033 0.000 0.776 76 P CB 1.005 32.715 31.700 0.018 0.000 0.888 77 E N 3.540 123.777 120.200 0.062 0.000 2.314 77 E HA 0.275 4.601 4.350 -0.040 0.000 0.272 77 E C -1.971 174.648 176.600 0.031 0.000 0.884 77 E CA -1.887 54.557 56.400 0.074 0.000 0.753 77 E CB 1.465 31.264 29.700 0.165 0.000 1.213 77 E HN 0.196 nan 8.360 nan 0.000 0.432 78 P HA -0.209 nan 4.420 nan 0.000 0.216 78 P C 1.235 178.521 177.300 -0.024 0.000 1.150 78 P CA 1.262 64.352 63.100 -0.018 0.000 0.837 78 P CB 0.145 31.825 31.700 -0.032 0.000 0.786 79 S N -1.589 114.077 115.700 -0.056 0.000 2.481 79 S HA -0.021 4.425 4.470 -0.040 0.000 0.231 79 S C 0.929 175.549 174.600 0.034 0.000 0.996 79 S CA 0.319 58.491 58.200 -0.047 0.000 0.942 79 S CB -0.719 62.375 63.200 -0.176 0.000 0.768 79 S HN 0.107 nan 8.310 nan 0.000 0.520 80 K N 1.518 121.952 120.400 0.056 0.000 2.382 80 K HA 0.375 4.671 4.320 -0.040 0.000 0.275 80 K C -0.071 176.557 176.600 0.047 0.000 1.009 80 K CA 0.040 56.373 56.287 0.076 0.000 0.970 80 K CB 0.551 33.093 32.500 0.069 0.000 0.934 80 K HN 0.283 nan 8.250 nan 0.000 0.479 81 R N 2.167 122.707 120.500 0.067 0.000 2.579 81 R HA 0.200 4.516 4.340 -0.040 0.000 0.260 81 R C -1.830 174.475 176.300 0.010 0.000 1.103 81 R CA -0.634 55.459 56.100 -0.012 0.000 0.942 81 R CB 0.942 31.227 30.300 -0.025 0.000 1.251 81 R HN 0.410 nan 8.270 nan 0.000 0.450 82 L N 4.817 125.963 121.223 -0.129 0.000 2.307 82 L HA 0.533 4.848 4.340 -0.040 0.000 0.282 82 L C -1.407 175.337 176.870 -0.210 0.000 1.051 82 L CA -0.277 54.527 54.840 -0.061 0.000 0.804 82 L CB 1.013 43.032 42.059 -0.066 0.000 1.197 82 L HN 0.711 nan 8.230 nan 0.000 0.431 83 Y N 1.960 122.245 120.300 -0.024 0.000 2.499 83 Y HA 0.390 4.919 4.550 -0.035 0.000 0.347 83 Y C 0.185 176.062 175.900 -0.039 0.000 0.987 83 Y CA -1.040 57.041 58.100 -0.031 0.000 1.044 83 Y CB 1.514 39.955 38.460 -0.033 0.000 1.245 83 Y HN 0.497 nan 8.280 nan 0.000 0.461 84 D N 1.091 121.552 120.400 0.101 0.000 2.264 84 D HA 0.316 4.932 4.640 -0.040 0.000 0.249 84 D C -0.787 175.526 176.300 0.022 0.000 1.070 84 D CA -0.109 53.913 54.000 0.036 0.000 0.912 84 D CB 2.071 42.873 40.800 0.004 0.000 1.193 84 D HN 0.174 nan 8.370 nan 0.000 0.427 85 V N 3.627 123.537 119.914 -0.007 0.000 2.406 85 V HA 0.103 4.198 4.120 -0.040 0.000 0.272 85 V C 1.445 177.505 176.094 -0.057 0.000 1.043 85 V CA -0.206 62.069 62.300 -0.042 0.000 0.915 85 V CB 1.437 33.242 31.823 -0.030 0.000 0.988 85 V HN 0.491 nan 8.190 nan 0.000 0.466 86 L N 4.677 125.840 121.223 -0.100 0.000 2.162 86 L HA 0.258 4.574 4.340 -0.040 0.000 0.205 86 L C 1.010 177.830 176.870 -0.084 0.000 1.086 86 L CA 1.006 55.789 54.840 -0.095 0.000 0.778 86 L CB 0.190 42.172 42.059 -0.129 0.000 0.928 86 L HN 0.539 nan 8.230 nan 0.000 0.446 87 R N -0.764 119.665 120.500 -0.117 0.000 2.564 87 R HA 0.528 4.844 4.340 -0.040 0.000 0.284 87 R C -1.264 175.029 176.300 -0.011 0.000 1.031 87 R CA -0.409 55.661 56.100 -0.050 0.000 0.904 87 R CB 1.988 32.269 30.300 -0.033 0.000 1.199 87 R HN -0.049 nan 8.270 nan 0.000 0.443 88 A N 2.843 125.689 122.820 0.044 0.000 2.267 88 A HA 0.483 4.779 4.320 -0.040 0.000 0.315 88 A C -0.478 177.184 177.584 0.130 0.000 1.297 88 A CA -0.569 51.516 52.037 0.081 0.000 0.865 88 A CB 0.984 20.018 19.000 0.058 0.000 1.165 88 A HN 0.368 nan 8.150 nan 0.000 0.513 89 V N 5.559 125.591 119.914 0.198 0.000 2.277 89 V HA 0.288 4.384 4.120 -0.040 0.000 0.269 89 V C -2.371 173.912 176.094 0.314 0.000 1.036 89 V CA -1.447 60.993 62.300 0.234 0.000 0.821 89 V CB 0.822 32.785 31.823 0.234 0.000 1.052 89 V HN 0.727 nan 8.190 nan 0.000 0.462 90 P HA 0.229 nan 4.420 nan 0.000 0.276 90 P C -0.410 176.973 177.300 0.139 0.000 1.244 90 P CA -0.445 62.761 63.100 0.177 0.000 0.801 90 P CB 0.463 32.216 31.700 0.088 0.000 1.006 91 H N 3.456 122.389 119.070 -0.227 0.000 2.886 91 H HA 0.062 4.593 4.556 -0.042 0.000 0.329 91 H C -1.145 173.977 175.328 -0.344 0.000 1.044 91 H CA -0.916 54.693 56.048 -0.732 0.000 1.456 91 H CB 0.472 29.681 29.762 -0.921 0.000 1.464 91 H HN 0.302 nan 8.280 nan 0.000 0.573 92 P HA -0.117 nan 4.420 nan 0.000 0.226 92 P C 0.182 177.401 177.300 -0.136 0.000 1.153 92 P CA 0.987 63.929 63.100 -0.263 0.000 0.777 92 P CB 0.517 32.070 31.700 -0.245 0.000 0.794 93 D N -0.326 120.052 120.400 -0.038 0.000 2.339 93 D HA 0.014 4.630 4.640 -0.040 0.000 0.217 93 D C 0.818 177.161 176.300 0.072 0.000 1.050 93 D CA 0.358 54.334 54.000 -0.042 0.000 0.856 93 D CB 0.208 40.795 40.800 -0.355 0.000 0.922 93 D HN 0.258 nan 8.370 nan 0.000 0.518 94 S N 0.072 115.834 115.700 0.103 0.000 2.592 94 S HA 0.445 4.891 4.470 -0.040 0.000 0.271 94 S C 0.002 174.662 174.600 0.099 0.000 1.326 94 S CA -0.561 57.704 58.200 0.108 0.000 1.024 94 S CB 2.427 65.647 63.200 0.033 0.000 0.921 94 S HN -0.121 nan 8.310 nan 0.000 0.527 95 Q N 0.827 120.704 119.800 0.128 0.000 2.389 95 Q HA 0.484 4.800 4.340 -0.040 0.000 0.277 95 Q C -2.332 173.744 176.000 0.127 0.000 1.082 95 Q CA -2.120 53.742 55.803 0.099 0.000 0.810 95 Q CB 2.078 30.855 28.738 0.064 0.000 1.374 95 Q HN 0.368 nan 8.270 nan 0.000 0.422 96 P HA -0.177 nan 4.420 nan 0.000 0.217 96 P C -0.217 176.987 177.300 -0.160 0.000 1.148 96 P CA 1.541 64.596 63.100 -0.075 0.000 0.834 96 P CB 0.287 31.953 31.700 -0.057 0.000 0.783 97 D N -2.135 118.230 120.400 -0.058 0.000 2.328 97 D HA -0.003 4.612 4.640 -0.040 0.000 0.226 97 D C 0.310 176.597 176.300 -0.023 0.000 1.066 97 D CA 0.259 54.227 54.000 -0.054 0.000 0.861 97 D CB -0.874 39.910 40.800 -0.026 0.000 0.912 97 D HN 0.187 nan 8.370 nan 0.000 0.521 98 T N -2.225 112.345 114.554 0.027 0.000 2.903 98 T HA 0.391 4.716 4.350 -0.040 0.000 0.299 98 T C 0.844 175.629 174.700 0.140 0.000 1.093 98 T CA -1.092 61.038 62.100 0.051 0.000 1.002 98 T CB 1.633 70.521 68.868 0.033 0.000 1.127 98 T HN 0.029 nan 8.240 nan 0.000 0.488 99 I N -1.295 119.300 120.570 0.042 0.000 3.680 99 I HA 0.265 4.411 4.170 -0.040 0.000 0.306 99 I C -0.758 175.292 176.117 -0.112 0.000 1.260 99 I CA -0.046 61.256 61.300 0.003 0.000 1.201 99 I CB -1.228 36.730 38.000 -0.071 0.000 1.009 99 I HN 0.501 nan 8.210 nan 0.000 0.467 100 D N 1.680 122.004 120.400 -0.126 0.000 2.255 100 D HA 0.155 4.771 4.640 -0.040 0.000 0.249 100 D C 0.082 176.183 176.300 -0.332 0.000 1.078 100 D CA -0.125 53.684 54.000 -0.319 0.000 0.896 100 D CB 0.451 41.047 40.800 -0.340 0.000 1.194 100 D HN 0.361 nan 8.370 nan 0.000 0.429 101 H N -0.391 118.537 119.070 -0.237 0.000 2.713 101 H HA -0.192 4.339 4.556 -0.042 0.000 0.311 101 H C -0.302 174.723 175.328 -0.504 0.000 1.175 101 H CA 0.330 56.068 56.048 -0.516 0.000 1.143 101 H CB -1.050 28.368 29.762 -0.574 0.000 1.434 101 H HN 0.248 nan 8.280 nan 0.000 0.418 102 D N 1.150 121.308 120.400 -0.404 0.000 2.801 102 D HA 0.227 4.843 4.640 -0.040 0.000 0.232 102 D C -0.282 175.812 176.300 -0.343 0.000 1.128 102 D CA 0.080 53.824 54.000 -0.426 0.000 1.003 102 D CB -0.129 40.413 40.800 -0.430 0.000 1.110 102 D HN 0.429 nan 8.370 nan 0.000 0.477 103 L N 1.446 122.478 121.223 -0.318 0.000 2.381 103 L HA 0.607 4.923 4.340 -0.040 0.000 0.268 103 L C -0.816 176.075 176.870 0.035 0.000 0.997 103 L CA -1.319 53.421 54.840 -0.166 0.000 0.818 103 L CB 2.141 44.061 42.059 -0.233 0.000 1.310 103 L HN 0.054 nan 8.230 nan 0.000 0.416 104 L N 3.019 124.330 121.223 0.147 0.000 2.482 104 L HA 0.611 4.927 4.340 -0.040 0.000 0.263 104 L C -1.868 175.135 176.870 0.221 0.000 0.957 104 L CA -0.101 54.872 54.840 0.221 0.000 0.836 104 L CB 2.001 44.125 42.059 0.107 0.000 1.324 104 L HN 0.458 nan 8.230 nan 0.000 0.406 105 L N 5.369 126.743 121.223 0.252 0.000 2.307 105 L HA 0.588 4.904 4.340 -0.040 0.000 0.284 105 L C -0.997 176.054 176.870 0.303 0.000 1.023 105 L CA -0.552 54.422 54.840 0.223 0.000 0.810 105 L CB 1.757 43.840 42.059 0.040 0.000 1.231 105 L HN 0.587 nan 8.230 nan 0.000 0.423 106 L N 3.829 125.204 121.223 0.254 0.000 2.325 106 L HA 0.440 4.756 4.340 -0.040 0.000 0.281 106 L C -0.292 176.469 176.870 -0.181 0.000 1.004 106 L CA -0.374 54.504 54.840 0.064 0.000 0.823 106 L CB 1.818 43.893 42.059 0.026 0.000 1.236 106 L HN 0.582 nan 8.230 nan 0.000 0.415 107 Q N 3.625 123.087 119.800 -0.562 0.000 2.296 107 Q HA 0.466 4.782 4.340 -0.040 0.000 0.257 107 Q C -0.862 174.818 176.000 -0.533 0.000 0.942 107 Q CA -0.554 54.580 55.803 -1.115 0.000 0.939 107 Q CB 1.187 29.100 28.738 -1.374 0.000 1.198 107 Q HN 0.568 nan 8.270 nan 0.000 0.429 108 L N 2.073 123.023 121.223 -0.456 0.000 2.453 108 L HA 0.124 4.440 4.340 -0.040 0.000 0.261 108 L C 1.430 178.204 176.870 -0.159 0.000 1.179 108 L CA -0.292 54.411 54.840 -0.229 0.000 0.813 108 L CB 0.850 42.761 42.059 -0.246 0.000 1.110 108 L HN 0.755 nan 8.230 nan 0.000 0.466 109 S N -0.170 115.515 115.700 -0.025 0.000 2.419 109 S HA -0.106 4.340 4.470 -0.040 0.000 0.233 109 S C 0.297 174.900 174.600 0.006 0.000 1.016 109 S CA 1.085 59.280 58.200 -0.009 0.000 0.974 109 S CB -0.284 62.931 63.200 0.025 0.000 0.786 109 S HN 0.770 nan 8.310 nan 0.000 0.492 110 E N -0.421 119.814 120.200 0.059 0.000 2.430 110 E HA 0.382 4.708 4.350 -0.040 0.000 0.279 110 E C -1.666 174.959 176.600 0.041 0.000 1.003 110 E CA -1.115 55.318 56.400 0.054 0.000 0.801 110 E CB 0.884 30.639 29.700 0.092 0.000 1.313 110 E HN -0.159 nan 8.360 nan 0.000 0.459 111 K N 0.843 121.257 120.400 0.024 0.000 2.484 111 K HA 0.238 4.533 4.320 -0.040 0.000 0.280 111 K C -0.017 176.605 176.600 0.037 0.000 1.013 111 K CA 0.338 56.628 56.287 0.005 0.000 1.029 111 K CB 0.566 33.082 32.500 0.026 0.000 0.902 111 K HN 0.539 nan 8.250 nan 0.000 0.481 112 A N 2.814 125.588 122.820 -0.076 0.000 2.462 112 A HA 0.078 4.374 4.320 -0.040 0.000 0.243 112 A C 0.310 177.931 177.584 0.063 0.000 1.076 112 A CA -0.354 51.620 52.037 -0.105 0.000 0.773 112 A CB -0.007 18.800 19.000 -0.322 0.000 1.010 112 A HN 0.735 nan 8.150 nan 0.000 0.493 113 T N 1.977 116.636 114.554 0.175 0.000 2.761 113 T HA 0.527 4.852 4.350 -0.040 0.000 0.296 113 T C 0.047 174.802 174.700 0.092 0.000 0.934 113 T CA -0.435 61.739 62.100 0.122 0.000 1.091 113 T CB -0.182 68.762 68.868 0.127 0.000 0.896 113 T HN 0.399 nan 8.240 nan 0.000 0.515 114 L N 2.704 123.963 121.223 0.060 0.000 2.416 114 L HA 0.870 5.185 4.340 -0.040 0.000 0.262 114 L C 0.975 177.869 176.870 0.039 0.000 1.093 114 L CA -0.786 54.083 54.840 0.049 0.000 0.801 114 L CB 1.119 43.203 42.059 0.043 0.000 1.191 114 L HN 1.022 nan 8.230 nan 0.000 0.459 119 A N 0.214 123.022 122.820 -0.020 0.000 2.430 119 A HA 0.564 4.860 4.320 -0.040 0.000 0.243 119 A C 0.076 177.695 177.584 0.059 0.000 1.254 119 A CA 0.277 52.320 52.037 0.010 0.000 0.914 119 A CB 0.414 19.340 19.000 -0.123 0.000 0.998 119 A HN 0.044 nan 8.150 nan 0.000 0.515 120 V N 0.041 119.986 119.914 0.052 0.000 2.524 120 V HA 0.668 4.764 4.120 -0.040 0.000 0.297 120 V C -0.386 175.751 176.094 0.071 0.000 1.035 120 V CA -0.568 61.774 62.300 0.070 0.000 0.867 120 V CB 1.378 33.243 31.823 0.071 0.000 1.004 120 V HN 0.495 nan 8.190 nan 0.000 0.426 121 R N 4.656 125.214 120.500 0.096 0.000 2.633 121 R HA 0.451 4.766 4.340 -0.040 0.000 0.255 121 R C -3.230 173.164 176.300 0.157 0.000 1.106 121 R CA -1.221 54.943 56.100 0.106 0.000 0.959 121 R CB 3.146 33.504 30.300 0.096 0.000 1.259 121 R HN 0.457 nan 8.270 nan 0.000 0.453 122 P HA 0.169 nan 4.420 nan 0.000 0.272 122 P C -1.092 176.284 177.300 0.128 0.000 1.223 122 P CA -0.479 62.709 63.100 0.147 0.000 0.784 122 P CB 0.740 32.510 31.700 0.115 0.000 0.923 123 L N 2.962 124.246 121.223 0.101 0.000 2.422 123 L HA 0.858 5.174 4.340 -0.040 0.000 0.263 123 L C -1.528 175.349 176.870 0.013 0.000 1.110 123 L CA -0.529 54.294 54.840 -0.028 0.000 1.065 123 L CB 0.942 42.787 42.059 -0.356 0.000 1.701 123 L HN 0.587 nan 8.230 nan 0.000 0.548 124 W N -0.202 121.073 121.300 -0.042 0.000 3.127 124 W HA 0.650 5.297 4.660 -0.021 0.000 0.330 124 W C -1.081 175.429 176.519 -0.015 0.000 1.187 124 W CA -0.949 56.379 57.345 -0.029 0.000 1.198 124 W CB 0.356 29.815 29.460 -0.003 0.000 1.408 124 W HN 0.637 nan 8.180 nan 0.000 0.529 125 Q N 2.495 122.394 119.800 0.165 0.000 2.286 125 Q HA 0.152 4.468 4.340 -0.040 0.000 0.290 125 Q C 0.799 176.890 176.000 0.151 0.000 1.049 125 Q CA 1.016 56.868 55.803 0.082 0.000 0.923 125 Q CB 0.893 29.682 28.738 0.084 0.000 1.183 125 Q HN 0.678 nan 8.270 nan 0.000 0.383 126 R N 2.312 122.836 120.500 0.041 0.000 2.254 126 R HA 0.188 4.503 4.340 -0.040 0.000 0.193 126 R C -0.138 176.202 176.300 0.068 0.000 0.929 126 R CA 0.100 56.247 56.100 0.079 0.000 1.038 126 R CB 0.604 30.894 30.300 -0.015 0.000 1.009 126 R HN 0.363 nan 8.270 nan 0.000 0.512 127 V N 3.307 123.244 119.914 0.038 0.000 2.403 127 V HA -0.033 4.063 4.120 -0.040 0.000 0.265 127 V C -0.216 175.903 176.094 0.042 0.000 1.034 127 V CA -0.195 62.123 62.300 0.029 0.000 1.036 127 V CB 0.442 32.273 31.823 0.013 0.000 1.032 127 V HN 0.074 nan 8.190 nan 0.000 0.478 128 D N 4.322 124.746 120.400 0.041 0.000 2.346 128 D HA 0.140 4.756 4.640 -0.040 0.000 0.260 128 D C -0.376 175.939 176.300 0.025 0.000 1.252 128 D CA 0.000 54.023 54.000 0.037 0.000 0.895 128 D CB 0.551 41.367 40.800 0.027 0.000 1.097 128 D HN 0.477 nan 8.370 nan 0.000 0.489 129 D N 2.141 122.553 120.400 0.019 0.000 2.185 129 D HA 0.254 4.870 4.640 -0.040 0.000 0.247 129 D C -0.339 175.970 176.300 0.015 0.000 1.027 129 D CA -0.563 53.449 54.000 0.020 0.000 0.861 129 D CB 1.959 42.769 40.800 0.018 0.000 1.202 129 D HN 0.071 nan 8.370 nan 0.000 0.453 130 V N 1.844 121.766 119.914 0.014 0.000 2.614 130 V HA 0.379 4.475 4.120 -0.040 0.000 0.291 130 V C 0.549 176.647 176.094 0.006 0.000 1.049 130 V CA -0.594 61.709 62.300 0.006 0.000 1.038 130 V CB 1.175 32.997 31.823 -0.002 0.000 0.980 130 V HN 0.725 nan 8.190 nan 0.000 0.481 131 A N 8.267 131.089 122.820 0.004 0.000 2.498 131 A HA 0.425 4.721 4.320 -0.040 0.000 0.239 131 A C -2.241 175.345 177.584 0.003 0.000 1.068 131 A CA -0.833 51.206 52.037 0.004 0.000 0.766 131 A CB -0.359 18.642 19.000 0.003 0.000 1.003 131 A HN 0.706 nan 8.150 nan 0.000 0.497 132 P HA 0.296 nan 4.420 nan 0.000 0.269 132 P C 1.138 178.440 177.300 0.003 0.000 1.215 132 P CA 1.567 64.672 63.100 0.007 0.000 0.780 132 P CB 0.654 32.361 31.700 0.013 0.000 0.898 133 G N 0.605 109.405 108.800 -0.000 0.000 2.253 133 G HA2 -0.239 3.697 3.960 -0.040 0.000 0.251 133 G HA3 -0.239 3.697 3.960 -0.040 0.000 0.251 133 G C 0.390 175.285 174.900 -0.008 0.000 0.998 133 G CA 0.283 45.381 45.100 -0.003 0.000 0.621 133 G HN 0.629 nan 8.290 nan 0.000 0.524 134 T N 1.977 116.525 114.554 -0.010 0.000 2.940 134 T HA 0.472 4.797 4.350 -0.040 0.000 0.309 134 T C 0.702 175.388 174.700 -0.023 0.000 1.056 134 T CA 0.188 62.280 62.100 -0.014 0.000 1.137 134 T CB 0.959 69.819 68.868 -0.015 0.000 0.976 134 T HN 0.368 nan 8.240 nan 0.000 0.547 135 L N 2.987 124.197 121.223 -0.022 0.000 2.264 135 L HA 0.431 4.747 4.340 -0.040 0.000 0.289 135 L C -0.148 176.701 176.870 -0.035 0.000 1.044 135 L CA -0.773 54.050 54.840 -0.029 0.000 0.807 135 L CB 0.719 42.765 42.059 -0.021 0.000 1.192 135 L HN 0.671 nan 8.230 nan 0.000 0.425 136 c N 1.488 120.054 118.600 -0.058 0.000 2.529 136 c HA 0.433 4.979 4.570 -0.040 0.000 0.329 136 c C -0.000 174.053 174.090 -0.061 0.000 1.194 136 c CA -0.696 55.592 56.329 -0.069 0.000 1.779 136 c CB 1.846 44.281 42.510 -0.126 0.000 2.322 136 c HN 0.713 nan 8.230 nan 0.000 0.500 137 D N 0.727 121.112 120.400 -0.025 0.000 2.256 137 D HA 0.604 5.220 4.640 -0.040 0.000 0.240 137 D C -0.970 175.344 176.300 0.022 0.000 1.062 137 D CA -0.009 54.006 54.000 0.026 0.000 0.832 137 D CB 1.101 41.961 40.800 0.101 0.000 1.135 137 D HN 0.300 nan 8.370 nan 0.000 0.484 138 V N 2.595 122.524 119.914 0.024 0.000 2.495 138 V HA 0.845 4.941 4.120 -0.040 0.000 0.298 138 V C 0.120 176.256 176.094 0.069 0.000 1.031 138 V CA -0.888 61.442 62.300 0.050 0.000 0.871 138 V CB 1.202 33.065 31.823 0.068 0.000 0.988 138 V HN 0.747 nan 8.190 nan 0.000 0.432 139 A N 2.960 125.814 122.820 0.057 0.000 2.380 139 A HA 1.072 5.368 4.320 -0.040 0.000 0.315 139 A C 0.060 177.591 177.584 -0.089 0.000 1.101 139 A CA -0.081 51.938 52.037 -0.029 0.000 0.771 139 A CB 2.027 20.976 19.000 -0.086 0.000 1.287 139 A HN 1.598 nan 8.150 nan 0.000 0.436 140 G N -0.852 107.805 108.800 -0.238 0.000 2.368 140 G HA2 0.427 4.363 3.960 -0.040 0.000 0.293 140 G HA3 0.427 4.363 3.960 -0.040 0.000 0.293 140 G C -0.987 173.713 174.900 -0.334 0.000 1.467 140 G CA -0.543 44.431 45.100 -0.210 0.000 0.804 140 G HN 0.699 nan 8.290 nan 0.000 0.535 141 W N 1.171 122.383 121.300 -0.146 0.000 2.862 141 W HA 0.419 5.055 4.660 -0.041 0.000 0.426 141 W C 0.826 177.214 176.519 -0.219 0.000 0.950 141 W CA -0.250 56.906 57.345 -0.314 0.000 2.150 141 W CB 1.220 30.259 29.460 -0.703 0.000 1.161 141 W HN 0.781 nan 8.180 nan 0.000 0.696 142 G N 0.524 109.397 108.800 0.122 0.000 2.528 142 G HA2 0.400 4.336 3.960 -0.040 0.000 0.289 142 G HA3 0.400 4.336 3.960 -0.040 0.000 0.289 142 G C -0.361 174.574 174.900 0.060 0.000 1.192 142 G CA -0.728 44.453 45.100 0.136 0.000 0.921 142 G HN -0.103 nan 8.290 nan 0.000 0.512 143 I N -0.272 120.328 120.570 0.051 0.000 3.184 143 I HA -0.175 3.971 4.170 -0.040 0.000 0.333 143 I C 1.701 177.803 176.117 -0.026 0.000 1.214 143 I CA 0.741 62.046 61.300 0.009 0.000 1.465 143 I CB 0.906 38.904 38.000 -0.003 0.000 1.308 143 I HN 0.318 nan 8.210 nan 0.000 0.525 144 V N 2.386 122.279 119.914 -0.034 0.000 3.660 144 V HA 0.338 4.434 4.120 -0.040 0.000 0.276 144 V C 0.277 176.323 176.094 -0.080 0.000 1.317 144 V CA 0.734 63.004 62.300 -0.050 0.000 1.097 144 V CB -1.098 30.705 31.823 -0.032 0.000 0.863 144 V HN 0.917 nan 8.190 nan 0.000 0.438 145 N N -2.132 116.506 118.700 -0.102 0.000 3.204 145 N HA 0.295 5.011 4.740 -0.040 0.000 0.285 145 N C 0.264 175.649 175.510 -0.208 0.000 1.536 145 N CA -0.678 52.290 53.050 -0.136 0.000 0.832 145 N CB 0.200 38.664 38.487 -0.038 0.000 1.645 145 N HN -0.054 nan 8.380 nan 0.000 0.586 146 H N -1.111 117.967 119.070 0.013 0.000 2.551 146 H HA 0.382 4.914 4.556 -0.040 0.000 0.266 146 H C 0.459 175.795 175.328 0.014 0.000 0.977 146 H CA 0.719 56.775 56.048 0.013 0.000 1.163 146 H CB -0.040 29.728 29.762 0.011 0.000 1.381 146 H HN 0.650 nan 8.280 nan 0.000 0.581 150 R N 0.717 121.221 120.500 0.006 0.000 2.347 150 R HA 0.605 4.921 4.340 -0.040 0.000 0.304 150 R C -0.181 176.126 176.300 0.011 0.000 1.072 150 R CA -0.329 55.777 56.100 0.009 0.000 0.980 150 R CB 0.462 30.765 30.300 0.006 0.000 0.986 150 R HN 0.084 nan 8.270 nan 0.000 0.448 151 R N 5.093 125.605 120.500 0.020 0.000 2.312 151 R HA 0.352 4.668 4.340 -0.040 0.000 0.311 151 R C -1.940 174.375 176.300 0.025 0.000 1.004 151 R CA -1.767 54.351 56.100 0.030 0.000 0.902 151 R CB 1.302 31.627 30.300 0.042 0.000 1.073 151 R HN 0.647 nan 8.270 nan 0.000 0.457 152 P HA 0.080 nan 4.420 nan 0.000 0.279 152 P C -0.550 176.784 177.300 0.058 0.000 1.252 152 P CA -0.261 62.858 63.100 0.031 0.000 0.811 152 P CB 1.250 32.958 31.700 0.013 0.000 1.035 153 D N 0.300 120.723 120.400 0.039 0.000 2.216 153 D HA -0.050 4.566 4.640 -0.040 0.000 0.208 153 D C 0.472 176.820 176.300 0.080 0.000 0.960 153 D CA 0.633 54.654 54.000 0.034 0.000 0.861 153 D CB 0.172 40.978 40.800 0.010 0.000 0.985 153 D HN 0.424 nan 8.370 nan 0.000 0.493 154 S N -0.259 115.449 115.700 0.013 0.000 2.638 154 S HA 0.422 4.868 4.470 -0.040 0.000 0.298 154 S C -0.279 174.149 174.600 -0.286 0.000 1.111 154 S CA -1.092 57.007 58.200 -0.168 0.000 1.027 154 S CB 1.622 64.565 63.200 -0.429 0.000 1.064 154 S HN 0.176 nan 8.310 nan 0.000 0.525 155 L N 2.011 122.856 121.223 -0.631 0.000 2.514 155 L HA 0.210 4.526 4.340 -0.040 0.000 0.280 155 L C 0.006 176.605 176.870 -0.452 0.000 1.223 155 L CA 1.193 55.477 54.840 -0.927 0.000 0.864 155 L CB -0.044 41.472 42.059 -0.904 0.000 1.118 155 L HN 0.683 nan 8.230 nan 0.000 0.494 156 Q N 3.414 122.978 119.800 -0.393 0.000 2.445 156 Q HA 0.530 4.846 4.340 -0.040 0.000 0.281 156 Q C -1.188 174.791 176.000 -0.034 0.000 1.101 156 Q CA -0.627 55.092 55.803 -0.141 0.000 0.833 156 Q CB 2.216 30.886 28.738 -0.114 0.000 1.416 156 Q HN 0.939 nan 8.270 nan 0.000 0.451 157 H N -2.969 116.028 119.070 -0.123 0.000 3.003 157 H HA 0.779 5.311 4.556 -0.040 0.000 0.327 157 H C -1.340 173.955 175.328 -0.054 0.000 1.353 157 H CA -0.989 55.005 56.048 -0.090 0.000 1.142 157 H CB 1.096 30.806 29.762 -0.086 0.000 1.864 157 H HN 0.385 nan 8.280 nan 0.000 0.529 158 V N 0.321 120.043 119.914 -0.320 0.000 3.120 158 V HA 0.422 4.518 4.120 -0.040 0.000 0.303 158 V C -1.201 174.762 176.094 -0.218 0.000 1.238 158 V CA -1.101 61.006 62.300 -0.321 0.000 1.008 158 V CB 2.033 33.772 31.823 -0.140 0.000 1.064 158 V HN 0.705 nan 8.190 nan 0.000 0.434 159 L N 3.700 124.812 121.223 -0.186 0.000 2.264 159 L HA 0.648 4.964 4.340 -0.040 0.000 0.289 159 L C -0.576 176.251 176.870 -0.073 0.000 1.044 159 L CA -0.070 54.712 54.840 -0.097 0.000 0.807 159 L CB 1.103 43.118 42.059 -0.074 0.000 1.192 159 L HN 0.652 nan 8.230 nan 0.000 0.425 160 L N 5.587 126.771 121.223 -0.065 0.000 2.362 160 L HA 0.552 4.868 4.340 -0.040 0.000 0.271 160 L C -2.354 174.486 176.870 -0.051 0.000 1.002 160 L CA -1.853 52.956 54.840 -0.051 0.000 0.818 160 L CB 2.526 44.556 42.059 -0.048 0.000 1.298 160 L HN 0.379 nan 8.230 nan 0.000 0.420 161 P HA 0.179 nan 4.420 nan 0.000 0.286 161 P C -0.643 176.643 177.300 -0.023 0.000 1.269 161 P CA -0.396 62.689 63.100 -0.025 0.000 0.787 161 P CB 1.202 32.893 31.700 -0.014 0.000 0.920 162 V N 5.058 124.956 119.914 -0.026 0.000 2.555 162 V HA 0.067 4.163 4.120 -0.040 0.000 0.286 162 V C 0.736 176.834 176.094 0.006 0.000 1.044 162 V CA -0.055 62.235 62.300 -0.016 0.000 1.026 162 V CB 0.350 32.160 31.823 -0.022 0.000 0.981 162 V HN 0.459 nan 8.190 nan 0.000 0.480 163 L N 5.097 126.333 121.223 0.023 0.000 2.334 163 L HA 0.418 4.734 4.340 -0.040 0.000 0.277 163 L C 0.351 177.243 176.870 0.036 0.000 1.075 163 L CA -0.651 54.205 54.840 0.027 0.000 0.804 163 L CB 1.588 43.662 42.059 0.025 0.000 1.174 163 L HN 0.776 nan 8.230 nan 0.000 0.438 164 D N 3.612 124.033 120.400 0.035 0.000 2.382 164 D HA -0.038 4.578 4.640 -0.040 0.000 0.245 164 D C 0.753 177.083 176.300 0.050 0.000 1.120 164 D CA -0.441 53.582 54.000 0.038 0.000 0.890 164 D CB 1.221 42.040 40.800 0.032 0.000 1.201 164 D HN 0.498 nan 8.370 nan 0.000 0.433 165 R N 1.804 122.333 120.500 0.048 0.000 2.117 165 R HA -0.206 4.110 4.340 -0.040 0.000 0.243 165 R C 2.069 178.405 176.300 0.060 0.000 1.143 165 R CA 1.759 57.892 56.100 0.056 0.000 0.968 165 R CB -0.357 29.969 30.300 0.043 0.000 0.863 165 R HN 0.656 nan 8.270 nan 0.000 0.444 166 A N -0.314 122.535 122.820 0.049 0.000 1.877 166 A HA -0.139 4.156 4.320 -0.040 0.000 0.216 166 A C 2.141 179.763 177.584 0.064 0.000 1.186 166 A CA 2.027 54.092 52.037 0.047 0.000 0.620 166 A CB -0.828 18.192 19.000 0.033 0.000 0.822 166 A HN 0.446 nan 8.150 nan 0.000 0.443 167 T N -1.252 113.347 114.554 0.076 0.000 2.821 167 T HA -0.173 4.153 4.350 -0.040 0.000 0.267 167 T C 1.915 176.737 174.700 0.204 0.000 1.046 167 T CA 1.331 63.502 62.100 0.118 0.000 1.139 167 T CB -0.772 68.159 68.868 0.105 0.000 0.871 167 T HN 0.582 nan 8.240 nan 0.000 0.454 168 c N 1.947 120.635 118.600 0.146 0.000 2.435 168 c HA 0.048 4.594 4.570 -0.040 0.000 0.279 168 c C 1.556 175.761 174.090 0.192 0.000 1.321 168 c CA 0.148 56.570 56.329 0.155 0.000 1.752 168 c CB -1.725 40.862 42.510 0.128 0.000 1.959 168 c HN 0.488 nan 8.230 nan 0.000 0.500 169 N N 0.822 119.605 118.700 0.138 0.000 3.193 169 N HA 0.029 4.745 4.740 -0.040 0.000 0.312 169 N C 1.174 176.729 175.510 0.074 0.000 1.261 169 N CA 0.578 53.692 53.050 0.108 0.000 1.208 169 N CB 0.129 38.658 38.487 0.070 0.000 1.471 169 N HN 0.684 nan 8.380 nan 0.000 0.548 170 T N -2.845 111.583 114.554 -0.210 0.000 7.763 170 T HA -0.372 3.953 4.350 -0.040 0.000 0.288 170 T C 0.878 175.467 174.700 -0.185 0.000 1.075 170 T CA 1.670 63.627 62.100 -0.238 0.000 2.316 170 T CB -0.842 67.823 68.868 -0.339 0.000 2.735 170 T HN 0.486 nan 8.240 nan 0.000 1.231 171 H N 0.475 119.472 119.070 -0.123 0.000 4.129 171 H HA 0.378 4.910 4.556 -0.039 0.000 0.183 171 H C 0.757 175.869 175.328 -0.359 0.000 1.373 171 H CA 0.410 56.297 56.048 -0.268 0.000 1.568 171 H CB -0.239 29.401 29.762 -0.204 0.000 1.594 171 H HN 0.424 nan 8.280 nan 0.000 0.439 172 H N 1.887 121.053 119.070 0.160 0.000 2.572 172 H HA 0.088 4.620 4.556 -0.040 0.000 0.248 172 H C -0.350 175.005 175.328 0.046 0.000 1.397 172 H CA -0.473 55.618 56.048 0.072 0.000 1.319 172 H CB -0.217 29.574 29.762 0.048 0.000 1.452 172 H HN 0.382 nan 8.280 nan 0.000 0.535 173 D N 2.395 122.865 120.400 0.117 0.000 4.017 173 D HA -0.125 4.491 4.640 -0.040 0.000 0.230 173 D C 1.461 177.797 176.300 0.059 0.000 1.088 173 D CA 1.465 55.507 54.000 0.070 0.000 1.718 173 D CB -0.693 40.135 40.800 0.046 0.000 1.251 173 D HN 1.015 nan 8.370 nan 0.000 0.599 174 G N 0.973 109.810 108.800 0.063 0.000 2.175 174 G HA2 -0.383 3.552 3.960 -0.040 0.000 0.265 174 G HA3 -0.383 3.552 3.960 -0.040 0.000 0.265 174 G C 1.233 176.156 174.900 0.040 0.000 0.979 174 G CA 0.726 45.853 45.100 0.045 0.000 0.663 174 G HN 0.680 nan 8.290 nan 0.000 0.533 175 A N -0.453 122.401 122.820 0.055 0.000 2.014 175 A HA 0.408 4.704 4.320 -0.040 0.000 0.218 175 A C 1.264 178.845 177.584 -0.006 0.000 1.163 175 A CA 1.096 53.144 52.037 0.019 0.000 0.652 175 A CB -0.043 18.963 19.000 0.010 0.000 0.808 175 A HN 0.614 nan 8.150 nan 0.000 0.449 176 I N 2.553 123.136 120.570 0.022 0.000 2.421 176 I HA 0.130 4.276 4.170 -0.040 0.000 0.291 176 I C 1.114 177.234 176.117 0.005 0.000 1.089 176 I CA 0.227 61.532 61.300 0.009 0.000 1.354 176 I CB -0.662 37.367 38.000 0.048 0.000 1.413 176 I HN 0.331 nan 8.210 nan 0.000 0.513 177 T N 2.155 116.699 114.554 -0.016 0.000 2.888 177 T HA 0.334 4.660 4.350 -0.040 0.000 0.283 177 T C 0.961 175.656 174.700 -0.009 0.000 1.013 177 T CA -0.561 61.529 62.100 -0.017 0.000 0.938 177 T CB 1.106 69.950 68.868 -0.041 0.000 1.298 177 T HN 0.553 nan 8.240 nan 0.000 0.580 178 E N -0.244 119.948 120.200 -0.013 0.000 2.418 178 E HA -0.012 4.313 4.350 -0.040 0.000 0.197 178 E C 1.896 178.491 176.600 -0.009 0.000 1.026 178 E CA 0.434 56.829 56.400 -0.008 0.000 0.862 178 E CB -0.025 29.666 29.700 -0.015 0.000 0.799 178 E HN 0.470 nan 8.360 nan 0.000 0.518 179 R N 0.147 120.637 120.500 -0.017 0.000 2.359 179 R HA 0.242 4.558 4.340 -0.040 0.000 0.231 179 R C 0.326 176.666 176.300 0.066 0.000 0.913 179 R CA 0.100 56.211 56.100 0.018 0.000 1.075 179 R CB 0.423 30.716 30.300 -0.012 0.000 1.087 179 R HN 0.031 nan 8.270 nan 0.000 0.515 180 L N 0.752 121.992 121.223 0.028 0.000 2.283 180 L HA 0.663 4.979 4.340 -0.040 0.000 0.259 180 L C -0.262 176.641 176.870 0.054 0.000 1.027 180 L CA -1.301 53.557 54.840 0.030 0.000 0.828 180 L CB 2.042 44.091 42.059 -0.017 0.000 1.380 180 L HN -0.018 nan 8.230 nan 0.000 0.425 181 M N -0.619 119.031 119.600 0.084 0.000 2.880 181 M HA 0.720 5.176 4.480 -0.040 0.000 0.269 181 M C -1.924 174.474 176.300 0.163 0.000 1.248 181 M CA -0.625 54.739 55.300 0.107 0.000 0.821 181 M CB 2.285 34.947 32.600 0.103 0.000 1.650 181 M HN 0.547 nan 8.290 nan 0.000 0.479 182 c N 0.592 119.289 118.600 0.161 0.000 3.080 182 c HA 1.052 5.598 4.570 -0.040 0.000 0.307 182 c C -0.435 173.760 174.090 0.174 0.000 1.311 182 c CA -0.298 56.154 56.329 0.204 0.000 1.533 182 c CB 1.703 44.296 42.510 0.137 0.000 1.970 182 c HN 1.094 nan 8.230 nan 0.000 0.467 183 A N 0.275 123.222 122.820 0.212 0.000 2.539 183 A HA 0.736 5.031 4.320 -0.040 0.000 0.296 183 A C -1.033 176.607 177.584 0.094 0.000 1.073 183 A CA -0.458 51.645 52.037 0.110 0.000 0.700 183 A CB 0.711 19.750 19.000 0.064 0.000 1.296 183 A HN 0.862 nan 8.150 nan 0.000 0.405 184 E N 0.481 120.702 120.200 0.035 0.000 2.398 184 E HA 0.310 4.635 4.350 -0.040 0.000 0.263 184 E C 0.169 176.786 176.600 0.029 0.000 1.046 184 E CA 0.628 57.033 56.400 0.009 0.000 0.908 184 E CB 0.493 30.189 29.700 -0.006 0.000 0.963 184 E HN 0.631 nan 8.360 nan 0.000 0.431 185 S N 1.256 116.963 115.700 0.011 0.000 2.740 185 S HA 0.120 4.565 4.470 -0.040 0.000 0.244 185 S C -0.282 174.330 174.600 0.019 0.000 1.101 185 S CA -0.798 57.419 58.200 0.028 0.000 1.123 185 S CB -0.119 63.103 63.200 0.037 0.000 1.012 185 S HN 0.361 nan 8.310 nan 0.000 0.491 186 N N 2.739 121.445 118.700 0.010 0.000 2.663 186 N HA 0.257 4.972 4.740 -0.040 0.000 0.250 186 N C 0.510 176.031 175.510 0.019 0.000 1.129 186 N CA -0.096 52.962 53.050 0.013 0.000 0.995 186 N CB -0.367 38.123 38.487 0.006 0.000 1.324 186 N HN 0.190 nan 8.380 nan 0.000 0.512 187 R N 0.556 121.076 120.500 0.035 0.000 3.994 187 R HA -0.201 4.115 4.340 -0.040 0.000 0.403 187 R C -0.749 175.562 176.300 0.018 0.000 1.126 187 R CA 0.702 56.825 56.100 0.039 0.000 1.143 187 R CB -2.122 28.198 30.300 0.033 0.000 1.695 187 R HN 0.678 nan 8.270 nan 0.000 0.555 188 R N 0.195 120.703 120.500 0.014 0.000 2.533 188 R HA 0.517 4.832 4.340 -0.040 0.000 0.288 188 R C -1.140 175.171 176.300 0.019 0.000 1.039 188 R CA -0.766 55.333 56.100 -0.000 0.000 0.909 188 R CB 2.279 32.571 30.300 -0.014 0.000 1.195 188 R HN -0.002 nan 8.270 nan 0.000 0.438 189 D N 0.479 120.891 120.400 0.022 0.000 2.798 189 D HA 0.106 4.722 4.640 -0.040 0.000 0.265 189 D C -1.096 175.235 176.300 0.051 0.000 1.223 189 D CA -0.304 53.728 54.000 0.053 0.000 0.743 189 D CB 1.658 42.486 40.800 0.047 0.000 1.276 189 D HN 0.386 nan 8.370 nan 0.000 0.421 190 S N -0.219 115.534 115.700 0.088 0.000 2.632 190 S HA 0.823 5.269 4.470 -0.040 0.000 0.271 190 S C 0.003 174.623 174.600 0.033 0.000 1.260 190 S CA -0.445 57.801 58.200 0.076 0.000 1.010 190 S CB 1.309 64.585 63.200 0.127 0.000 0.965 190 S HN 0.621 nan 8.310 nan 0.000 0.534 191 c N 0.230 118.847 118.600 0.029 0.000 3.336 191 c HA 0.570 5.115 4.570 -0.040 0.000 0.352 191 c C -0.135 173.978 174.090 0.037 0.000 1.567 191 c CA -0.974 55.365 56.329 0.017 0.000 1.328 191 c CB 1.507 44.011 42.510 -0.010 0.000 1.922 191 c HN 1.070 nan 8.230 nan 0.000 0.439 192 K N 0.455 120.876 120.400 0.035 0.000 2.473 192 K HA 0.296 4.591 4.320 -0.040 0.000 0.277 192 K C 1.029 177.683 176.600 0.090 0.000 1.052 192 K CA 1.687 58.004 56.287 0.051 0.000 1.114 192 K CB -0.442 32.083 32.500 0.042 0.000 0.869 192 K HN 1.284 nan 8.250 nan 0.000 0.481 193 G N 3.891 112.759 108.800 0.113 0.000 2.213 193 G HA2 -0.202 3.733 3.960 -0.040 0.000 0.236 193 G HA3 -0.202 3.733 3.960 -0.040 0.000 0.236 193 G C 0.407 175.479 174.900 0.287 0.000 0.991 193 G CA 0.264 45.491 45.100 0.212 0.000 0.629 193 G HN 0.764 nan 8.290 nan 0.000 0.517 194 D N 0.886 121.391 120.400 0.175 0.000 2.346 194 D HA 0.188 4.804 4.640 -0.040 0.000 0.206 194 D C 1.456 177.836 176.300 0.134 0.000 1.001 194 D CA 0.714 54.812 54.000 0.163 0.000 0.871 194 D CB 0.077 40.941 40.800 0.107 0.000 0.943 194 D HN 0.366 nan 8.370 nan 0.000 0.518 195 S N -0.442 115.313 115.700 0.091 0.000 2.561 195 S HA 0.253 4.699 4.470 -0.040 0.000 0.294 195 S C 1.592 176.236 174.600 0.074 0.000 1.294 195 S CA 0.919 59.151 58.200 0.054 0.000 1.055 195 S CB 0.776 63.994 63.200 0.030 0.000 0.819 195 S HN 0.481 nan 8.310 nan 0.000 0.503 196 G N 1.737 110.571 108.800 0.057 0.000 2.234 196 G HA2 -0.205 3.731 3.960 -0.040 0.000 0.260 196 G HA3 -0.205 3.731 3.960 -0.040 0.000 0.260 196 G C 0.436 175.406 174.900 0.116 0.000 0.987 196 G CA 0.079 45.221 45.100 0.071 0.000 0.625 196 G HN 1.145 nan 8.290 nan 0.000 0.532 197 G N 0.684 109.570 108.800 0.143 0.000 2.599 197 G HA2 0.601 4.537 3.960 -0.040 0.000 0.264 197 G HA3 0.601 4.537 3.960 -0.040 0.000 0.264 197 G C -1.885 173.115 174.900 0.167 0.000 1.200 197 G CA -0.253 44.949 45.100 0.169 0.000 0.896 197 G HN 0.360 nan 8.290 nan 0.000 0.536 198 P HA 0.220 nan 4.420 nan 0.000 0.282 198 P C -0.897 176.470 177.300 0.112 0.000 1.249 198 P CA -0.506 62.681 63.100 0.145 0.000 0.806 198 P CB 1.909 33.717 31.700 0.180 0.000 0.984 199 L N 4.587 125.844 121.223 0.055 0.000 2.324 199 L HA 0.352 4.668 4.340 -0.040 0.000 0.274 199 L C -1.311 175.536 176.870 -0.038 0.000 1.012 199 L CA -0.735 54.067 54.840 -0.064 0.000 0.859 199 L CB 1.036 42.973 42.059 -0.204 0.000 1.224 199 L HN 0.044 nan 8.230 nan 0.000 0.429 200 V N 4.868 124.771 119.914 -0.018 0.000 2.370 200 V HA 0.399 4.494 4.120 -0.040 0.000 0.283 200 V C -0.083 176.001 176.094 -0.016 0.000 1.023 200 V CA -0.399 61.896 62.300 -0.008 0.000 0.857 200 V CB 1.560 33.407 31.823 0.041 0.000 0.985 200 V HN 0.854 nan 8.190 nan 0.000 0.443 201 c N 4.633 123.221 118.600 -0.019 0.000 2.319 201 c HA 0.841 5.387 4.570 -0.040 0.000 0.323 201 c C 1.002 175.088 174.090 -0.007 0.000 1.277 201 c CA -0.331 55.987 56.329 -0.018 0.000 1.517 201 c CB -0.010 42.484 42.510 -0.027 0.000 2.206 201 c HN 1.344 nan 8.230 nan 0.000 0.486 208 V N 2.217 122.119 119.914 -0.019 0.000 2.435 208 V HA 0.486 4.581 4.120 -0.040 0.000 0.290 208 V C 0.516 176.589 176.094 -0.034 0.000 1.030 208 V CA -0.837 61.444 62.300 -0.032 0.000 0.881 208 V CB 2.069 33.882 31.823 -0.016 0.000 0.983 208 V HN 0.276 nan 8.190 nan 0.000 0.445 209 L N 3.308 124.503 121.223 -0.046 0.000 2.433 209 L HA 0.214 4.530 4.340 -0.040 0.000 0.275 209 L C 0.913 177.809 176.870 0.043 0.000 1.128 209 L CA 0.313 55.140 54.840 -0.022 0.000 0.875 209 L CB 0.942 42.999 42.059 -0.002 0.000 1.171 209 L HN 0.855 nan 8.230 nan 0.000 0.463 210 E N 2.505 122.725 120.200 0.032 0.000 2.453 210 E HA 0.303 4.629 4.350 -0.040 0.000 0.211 210 E C 0.034 176.673 176.600 0.064 0.000 0.897 210 E CA 0.326 56.755 56.400 0.048 0.000 1.063 210 E CB 1.043 30.750 29.700 0.012 0.000 1.080 210 E HN 0.744 nan 8.360 nan 0.000 0.512 211 G N -0.892 107.944 108.800 0.060 0.000 2.623 211 G HA2 0.499 4.434 3.960 -0.040 0.000 0.290 211 G HA3 0.499 4.434 3.960 -0.040 0.000 0.290 211 G C -1.696 173.276 174.900 0.121 0.000 1.437 211 G CA -0.516 44.644 45.100 0.101 0.000 0.798 211 G HN -0.048 nan 8.290 nan 0.000 0.488 212 V N 0.402 120.398 119.914 0.135 0.000 2.540 212 V HA 0.432 4.527 4.120 -0.040 0.000 0.302 212 V C 0.279 176.460 176.094 0.145 0.000 1.035 212 V CA -0.732 61.637 62.300 0.115 0.000 0.873 212 V CB 1.810 33.651 31.823 0.030 0.000 0.992 212 V HN 0.666 nan 8.190 nan 0.000 0.428 213 V N 4.212 124.224 119.914 0.163 0.000 2.493 213 V HA 0.049 4.145 4.120 -0.040 0.000 0.292 213 V C 0.884 176.932 176.094 -0.077 0.000 1.016 213 V CA 0.335 62.660 62.300 0.041 0.000 1.097 213 V CB 0.754 32.628 31.823 0.085 0.000 0.947 213 V HN 0.984 nan 8.190 nan 0.000 0.479 214 T N 4.942 119.378 114.554 -0.196 0.000 2.870 214 T HA 0.200 4.526 4.350 -0.040 0.000 0.300 214 T C 0.471 175.102 174.700 -0.114 0.000 0.989 214 T CA -0.244 61.756 62.100 -0.166 0.000 1.139 214 T CB 0.469 69.213 68.868 -0.206 0.000 0.920 214 T HN 0.927 nan 8.240 nan 0.000 0.537 215 S N 2.059 117.726 115.700 -0.054 0.000 2.499 215 S HA 0.802 5.247 4.470 -0.040 0.000 0.279 215 S C 0.178 174.823 174.600 0.074 0.000 1.219 215 S CA -0.738 57.472 58.200 0.017 0.000 1.062 215 S CB 1.521 64.757 63.200 0.060 0.000 0.978 215 S HN 1.088 nan 8.310 nan 0.000 0.489 216 G N 0.826 109.643 108.800 0.029 0.000 2.489 216 G HA2 0.465 4.400 3.960 -0.040 0.000 0.291 216 G HA3 0.465 4.400 3.960 -0.040 0.000 0.291 216 G C -1.319 173.576 174.900 -0.007 0.000 1.487 216 G CA -0.977 44.130 45.100 0.011 0.000 0.795 216 G HN 0.700 nan 8.290 nan 0.000 0.513 217 S N 0.371 116.062 115.700 -0.014 0.000 2.411 217 S HA 0.586 5.032 4.470 -0.040 0.000 0.304 217 S C 0.299 174.903 174.600 0.007 0.000 1.098 217 S CA -0.358 57.840 58.200 -0.004 0.000 1.068 217 S CB 0.708 63.902 63.200 -0.010 0.000 1.032 217 S HN 0.649 nan 8.310 nan 0.000 0.511 218 R N 2.122 122.632 120.500 0.017 0.000 2.740 218 R HA 0.503 4.818 4.340 -0.040 0.000 0.273 218 R C -1.344 174.985 176.300 0.049 0.000 0.998 218 R CA -0.645 55.476 56.100 0.035 0.000 0.900 218 R CB 1.232 31.549 30.300 0.027 0.000 1.223 218 R HN 0.409 nan 8.270 nan 0.000 0.466 219 V N 2.438 122.390 119.914 0.063 0.000 2.637 219 V HA 0.127 4.223 4.120 -0.040 0.000 0.296 219 V C 0.172 176.324 176.094 0.097 0.000 1.046 219 V CA -0.279 62.069 62.300 0.081 0.000 1.066 219 V CB 1.058 32.919 31.823 0.063 0.000 0.968 219 V HN 0.726 nan 8.190 nan 0.000 0.483 220 c N 4.098 122.788 118.600 0.151 0.000 2.388 220 c HA 0.593 5.139 4.570 -0.040 0.000 0.362 220 c C 1.445 175.653 174.090 0.196 0.000 1.266 220 c CA 0.402 56.814 56.329 0.138 0.000 2.028 220 c CB -0.116 42.433 42.510 0.065 0.000 2.440 220 c HN 1.304 nan 8.230 nan 0.000 0.547 221 G N 3.739 112.605 108.800 0.110 0.000 2.203 221 G HA2 -0.245 3.690 3.960 -0.040 0.000 0.263 221 G HA3 -0.245 3.690 3.960 -0.040 0.000 0.263 221 G C -0.097 174.861 174.900 0.097 0.000 1.012 221 G CA 0.512 45.678 45.100 0.110 0.000 0.749 221 G HN 0.784 nan 8.290 nan 0.000 0.512 222 N N 0.350 119.093 118.700 0.072 0.000 2.426 222 N HA 0.280 4.996 4.740 -0.040 0.000 0.275 222 N C 1.408 176.925 175.510 0.012 0.000 1.019 222 N CA -0.868 52.204 53.050 0.037 0.000 0.941 222 N CB 0.383 38.889 38.487 0.031 0.000 1.123 222 N HN 0.510 nan 8.380 nan 0.000 0.486 223 R N 2.451 122.955 120.500 0.007 0.000 4.219 223 R HA 0.010 4.325 4.340 -0.040 0.000 0.203 223 R C -0.331 175.943 176.300 -0.042 0.000 2.173 223 R CA -0.249 55.842 56.100 -0.014 0.000 1.776 223 R CB -0.526 29.777 30.300 0.005 0.000 1.150 223 R HN 0.213 nan 8.270 nan 0.000 0.637 224 K N 1.001 121.339 120.400 -0.105 0.000 4.788 224 K HA -0.132 4.164 4.320 -0.040 0.000 0.269 224 K C -2.111 174.464 176.600 -0.042 0.000 0.678 224 K CA 0.387 56.594 56.287 -0.133 0.000 0.716 224 K CB -0.859 31.646 32.500 0.009 0.000 2.155 224 K HN 0.425 nan 8.250 nan 0.000 0.370 225 P HA -0.044 nan 4.420 nan 0.000 0.267 225 P C 0.519 177.911 177.300 0.153 0.000 1.200 225 P CA 0.080 63.190 63.100 0.017 0.000 0.772 225 P CB 0.631 32.305 31.700 -0.043 0.000 0.855 226 G N 2.304 111.171 108.800 0.113 0.000 2.441 226 G HA2 0.384 4.320 3.960 -0.040 0.000 0.243 226 G HA3 0.384 4.320 3.960 -0.040 0.000 0.243 226 G C -0.455 174.401 174.900 -0.073 0.000 1.281 226 G CA -0.412 44.698 45.100 0.017 0.000 0.854 226 G HN 0.401 nan 8.290 nan 0.000 0.560 227 I N 1.094 121.441 120.570 -0.372 0.000 2.404 227 I HA 0.371 4.516 4.170 -0.040 0.000 0.293 227 I C -1.052 174.682 176.117 -0.637 0.000 0.992 227 I CA -0.757 60.347 61.300 -0.327 0.000 1.149 227 I CB 1.744 39.571 38.000 -0.289 0.000 1.315 227 I HN 0.345 nan 8.210 nan 0.000 0.446 228 Y N 2.415 122.699 120.300 -0.026 0.000 2.462 228 Y HA 0.387 4.914 4.550 -0.038 0.000 0.346 228 Y C 0.302 176.188 175.900 -0.024 0.000 0.976 228 Y CA -1.016 57.073 58.100 -0.020 0.000 1.044 228 Y CB 2.024 40.484 38.460 0.000 0.000 1.230 228 Y HN 0.386 nan 8.280 nan 0.000 0.455 229 T N 3.941 118.537 114.554 0.070 0.000 2.794 229 T HA 0.296 4.622 4.350 -0.040 0.000 0.296 229 T C 0.107 174.866 174.700 0.098 0.000 0.949 229 T CA -0.705 61.411 62.100 0.027 0.000 1.101 229 T CB -0.004 68.805 68.868 -0.097 0.000 0.905 229 T HN 0.366 nan 8.240 nan 0.000 0.516 230 R N 2.551 123.137 120.500 0.143 0.000 2.296 230 R HA 0.176 4.492 4.340 -0.040 0.000 0.323 230 R C 1.712 178.149 176.300 0.228 0.000 1.067 230 R CA -0.358 55.835 56.100 0.156 0.000 0.946 230 R CB 0.490 30.864 30.300 0.124 0.000 0.991 230 R HN 0.599 nan 8.270 nan 0.000 0.448 231 V N 0.943 120.962 119.914 0.174 0.000 2.515 231 V HA -0.138 3.958 4.120 -0.040 0.000 0.250 231 V C 2.000 178.228 176.094 0.224 0.000 1.058 231 V CA 1.775 64.181 62.300 0.177 0.000 1.064 231 V CB -0.541 31.338 31.823 0.092 0.000 0.675 231 V HN 0.787 nan 8.190 nan 0.000 0.461 232 A N 1.817 124.763 122.820 0.209 0.000 1.972 232 A HA -0.144 4.152 4.320 -0.040 0.000 0.219 232 A C 2.446 180.109 177.584 0.132 0.000 1.169 232 A CA 2.228 54.385 52.037 0.200 0.000 0.635 232 A CB -0.943 18.142 19.000 0.141 0.000 0.810 232 A HN 0.981 nan 8.150 nan 0.000 0.446 233 S N -2.447 113.297 115.700 0.074 0.000 2.607 233 S HA 0.049 4.495 4.470 -0.040 0.000 0.224 233 S C 0.913 175.328 174.600 -0.307 0.000 0.969 233 S CA 0.558 58.689 58.200 -0.116 0.000 0.927 233 S CB -0.533 62.546 63.200 -0.201 0.000 0.772 233 S HN 0.595 nan 8.310 nan 0.000 0.533 234 Y N 0.252 120.599 120.300 0.079 0.000 2.527 234 Y HA 0.591 5.114 4.550 -0.044 0.000 0.247 234 Y C 2.204 178.183 175.900 0.131 0.000 1.138 234 Y CA -0.394 57.781 58.100 0.126 0.000 1.228 234 Y CB -0.140 38.392 38.460 0.120 0.000 1.252 234 Y HN 0.308 nan 8.280 nan 0.000 0.531 235 A N 0.706 123.653 122.820 0.211 0.000 1.948 235 A HA -0.227 4.069 4.320 -0.040 0.000 0.220 235 A C 2.384 180.094 177.584 0.209 0.000 1.177 235 A CA 2.156 54.338 52.037 0.241 0.000 0.636 235 A CB -0.836 18.422 19.000 0.431 0.000 0.815 235 A HN 0.413 nan 8.150 nan 0.000 0.449 236 A N -1.667 121.261 122.820 0.180 0.000 1.898 236 A HA -0.102 4.194 4.320 -0.040 0.000 0.216 236 A C 1.961 179.633 177.584 0.147 0.000 1.181 236 A CA 1.542 53.663 52.037 0.140 0.000 0.620 236 A CB -0.840 18.228 19.000 0.113 0.000 0.819 236 A HN 0.876 nan 8.150 nan 0.000 0.442 237 W N 0.886 122.208 121.300 0.036 0.000 2.355 237 W HA -0.165 4.470 4.660 -0.042 0.000 0.309 237 W C 1.768 178.244 176.519 -0.072 0.000 1.206 237 W CA 1.853 59.203 57.345 0.009 0.000 1.284 237 W CB -0.437 29.097 29.460 0.125 0.000 1.145 237 W HN 0.295 nan 8.180 nan 0.000 0.502 238 I N 0.607 121.058 120.570 -0.198 0.000 2.127 238 I HA -0.366 3.780 4.170 -0.040 0.000 0.241 238 I C 2.303 178.142 176.117 -0.463 0.000 1.075 238 I CA 1.997 62.949 61.300 -0.579 0.000 1.334 238 I CB -0.817 36.777 38.000 -0.676 0.000 1.040 238 I HN -0.062 nan 8.210 nan 0.000 0.405 239 D N 0.693 120.999 120.400 -0.155 0.000 2.116 239 D HA -0.173 4.443 4.640 -0.040 0.000 0.193 239 D C 2.382 178.580 176.300 -0.170 0.000 0.998 239 D CA 2.059 56.026 54.000 -0.055 0.000 0.836 239 D CB -0.187 40.654 40.800 0.069 0.000 0.951 239 D HN 0.395 nan 8.370 nan 0.000 0.449 240 S N -0.112 115.476 115.700 -0.187 0.000 2.419 240 S HA -0.096 4.350 4.470 -0.040 0.000 0.233 240 S C 2.177 176.598 174.600 -0.297 0.000 1.016 240 S CA 0.844 58.933 58.200 -0.184 0.000 0.974 240 S CB -0.417 62.714 63.200 -0.114 0.000 0.786 240 S HN 0.091 nan 8.310 nan 0.000 0.492 241 V N 1.688 121.291 119.914 -0.519 0.000 2.535 241 V HA 0.153 4.249 4.120 -0.040 0.000 0.246 241 V C 2.011 177.664 176.094 -0.734 0.000 1.045 241 V CA 0.981 62.894 62.300 -0.645 0.000 1.058 241 V CB -0.661 30.573 31.823 -0.980 0.000 0.689 241 V HN 0.502 nan 8.190 nan 0.000 0.461 242 L N 0.206 120.981 121.223 -0.747 0.000 2.660 242 L HA 0.418 4.734 4.340 -0.040 0.000 0.238 242 L C 0.532 177.218 176.870 -0.308 0.000 1.161 242 L CA 0.345 54.740 54.840 -0.741 0.000 0.937 242 L CB -0.764 40.939 42.059 -0.593 0.000 1.122 242 L HN 0.409 nan 8.230 nan 0.000 0.435 243 A N 0.000 122.685 122.820 -0.225 0.000 2.254 243 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 243 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 243 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486