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 1hfd_1_A 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 GSRVcGNKKP 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 0.000 176.122 176.117 0.009 0.000 1.063 16 I CA 0.000 61.312 61.300 0.019 0.000 1.566 16 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 17 L N 3.953 125.184 121.223 0.014 0.000 2.329 17 L HA 0.766 5.106 4.340 0.001 0.000 0.279 17 L C 1.053 177.910 176.870 -0.022 0.000 1.014 17 L CA 0.674 55.512 54.840 -0.002 0.000 0.814 17 L CB 1.754 43.824 42.059 0.018 0.000 1.257 17 L HN 0.907 nan 8.230 nan 0.000 0.424 18 G N 2.096 110.872 108.800 -0.040 0.000 2.179 18 G HA2 -0.194 3.766 3.960 0.001 0.000 0.257 18 G HA3 -0.194 3.766 3.960 0.001 0.000 0.257 18 G C 0.405 175.266 174.900 -0.064 0.000 1.010 18 G CA 0.251 45.323 45.100 -0.047 0.000 0.736 18 G HN 1.067 nan 8.290 nan 0.000 0.513 19 G N -1.381 107.374 108.800 -0.075 0.000 2.705 19 G HA2 0.768 4.728 3.960 0.001 0.000 0.299 19 G HA3 0.768 4.728 3.960 0.001 0.000 0.299 19 G C 0.000 174.831 174.900 -0.116 0.000 1.315 19 G CA -0.879 44.145 45.100 -0.126 0.000 1.045 19 G HN 0.411 nan 8.290 nan 0.000 0.517 20 R N -0.924 119.478 120.500 -0.163 0.000 2.939 20 R HA 0.362 4.703 4.340 0.001 0.000 0.254 20 R C -0.718 175.594 176.300 0.019 0.000 1.123 20 R CA -0.799 55.263 56.100 -0.063 0.000 1.020 20 R CB 1.863 32.134 30.300 -0.048 0.000 1.206 20 R HN 0.621 nan 8.270 nan 0.000 0.491 21 E N 0.638 120.875 120.200 0.061 0.000 2.354 21 E HA 0.277 4.628 4.350 0.001 0.000 0.269 21 E C -0.848 175.860 176.600 0.180 0.000 1.036 21 E CA -0.282 56.172 56.400 0.090 0.000 0.876 21 E CB 1.224 30.974 29.700 0.084 0.000 1.009 21 E HN 0.568 nan 8.360 nan 0.000 0.416 22 A N 3.651 126.568 122.820 0.162 0.000 2.322 22 A HA 0.120 4.440 4.320 0.001 0.000 0.269 22 A C -0.012 177.580 177.584 0.014 0.000 1.094 22 A CA -0.402 51.658 52.037 0.037 0.000 0.807 22 A CB 0.499 19.420 19.000 -0.131 0.000 1.047 22 A HN 0.815 nan 8.150 nan 0.000 0.487 23 E N 1.475 121.605 120.200 -0.117 0.000 2.415 23 E HA 0.350 4.700 4.350 0.001 0.000 0.263 23 E C 0.297 176.753 176.600 -0.240 0.000 0.995 23 E CA -0.103 56.213 56.400 -0.141 0.000 0.915 23 E CB 0.518 30.149 29.700 -0.116 0.000 0.951 23 E HN 0.791 nan 8.360 nan 0.000 0.449 24 A N 5.515 128.073 122.820 -0.437 0.000 2.545 24 A HA -0.011 4.310 4.320 0.001 0.000 0.253 24 A C 0.016 177.458 177.584 -0.236 0.000 1.074 24 A CA 0.388 52.011 52.037 -0.690 0.000 0.760 24 A CB -0.243 18.348 19.000 -0.683 0.000 1.005 24 A HN 0.963 nan 8.150 nan 0.000 0.506 25 H N 0.037 119.048 119.070 -0.098 0.000 2.820 25 H HA -0.242 4.314 4.556 0.001 0.000 0.295 25 H C 1.152 176.425 175.328 -0.092 0.000 1.187 25 H CA 0.939 56.954 56.048 -0.055 0.000 1.144 25 H CB -1.714 28.027 29.762 -0.034 0.000 1.354 25 H HN 0.974 nan 8.280 nan 0.000 0.395 26 A N 0.480 123.261 122.820 -0.066 0.000 2.275 26 A HA 0.182 4.502 4.320 0.001 0.000 0.212 26 A C 1.336 178.833 177.584 -0.145 0.000 1.201 26 A CA 0.177 52.163 52.037 -0.085 0.000 0.843 26 A CB 0.349 19.282 19.000 -0.112 0.000 0.873 26 A HN 0.289 nan 8.150 nan 0.000 0.492 27 R N -0.191 120.149 120.500 -0.266 0.000 2.547 27 R HA 0.256 4.597 4.340 0.001 0.000 0.280 27 R C -2.428 173.473 176.300 -0.666 0.000 1.630 27 R CA -1.438 54.268 56.100 -0.656 0.000 1.470 27 R CB 1.086 30.965 30.300 -0.701 0.000 1.178 27 R HN 0.073 nan 8.270 nan 0.000 0.591 28 P HA -0.162 nan 4.420 nan 0.000 0.225 28 P C 0.342 177.605 177.300 -0.063 0.000 1.148 28 P CA 0.986 64.016 63.100 -0.117 0.000 0.779 28 P CB 0.048 31.756 31.700 0.014 0.000 0.780 29 Y N -3.647 116.709 120.300 0.092 0.000 2.523 29 Y HA 0.369 4.919 4.550 0.001 0.000 0.279 29 Y C 1.058 177.028 175.900 0.117 0.000 1.139 29 Y CA -0.958 57.200 58.100 0.096 0.000 1.296 29 Y CB -1.224 37.289 38.460 0.088 0.000 1.045 29 Y HN -0.214 nan 8.280 nan 0.000 0.538 30 M N 2.399 121.958 119.600 -0.069 0.000 2.269 30 M HA 0.417 4.897 4.480 0.001 0.000 0.350 30 M C -0.275 176.190 176.300 0.274 0.000 1.429 30 M CA -0.672 54.704 55.300 0.127 0.000 1.063 30 M CB -0.220 32.345 32.600 -0.058 0.000 1.841 30 M HN 0.372 nan 8.290 nan 0.000 0.455 31 A N 3.546 126.568 122.820 0.338 0.000 2.384 31 A HA 0.799 5.120 4.320 0.001 0.000 0.312 31 A C -0.874 176.942 177.584 0.387 0.000 1.113 31 A CA -0.694 51.527 52.037 0.307 0.000 0.779 31 A CB 1.525 20.649 19.000 0.206 0.000 1.307 31 A HN 0.724 nan 8.150 nan 0.000 0.436 32 S N 1.080 116.912 115.700 0.219 0.000 2.596 32 S HA 0.519 4.989 4.470 0.001 0.000 0.318 32 S C -0.845 173.785 174.600 0.050 0.000 1.097 32 S CA -0.454 57.838 58.200 0.153 0.000 1.080 32 S CB 0.523 63.583 63.200 -0.235 0.000 0.991 32 S HN 0.807 nan 8.310 nan 0.000 0.471 33 V N 6.679 126.594 119.914 0.001 0.000 2.432 33 V HA 0.350 4.470 4.120 0.001 0.000 0.271 33 V C 0.183 176.202 176.094 -0.125 0.000 1.046 33 V CA -0.209 62.064 62.300 -0.044 0.000 0.945 33 V CB 0.977 32.782 31.823 -0.030 0.000 0.992 33 V HN 0.846 nan 8.190 nan 0.000 0.471 34 Q N 4.253 124.009 119.800 -0.074 0.000 2.301 34 Q HA 0.667 5.008 4.340 0.001 0.000 0.267 34 Q C -1.234 174.733 176.000 -0.054 0.000 1.035 34 Q CA -1.055 54.701 55.803 -0.078 0.000 0.856 34 Q CB 2.984 31.688 28.738 -0.057 0.000 1.337 34 Q HN 0.505 nan 8.270 nan 0.000 0.450 35 L N 3.207 124.399 121.223 -0.051 0.000 2.388 35 L HA 0.395 4.735 4.340 0.001 0.000 0.267 35 L C -1.079 175.776 176.870 -0.026 0.000 0.995 35 L CA 0.153 54.973 54.840 -0.033 0.000 0.864 35 L CB 0.342 42.382 42.059 -0.032 0.000 1.216 35 L HN 0.618 nan 8.230 nan 0.000 0.430 39 A N 0.366 123.170 122.820 -0.027 0.000 2.350 39 A HA 0.726 5.046 4.320 0.001 0.000 0.324 39 A C -0.560 177.019 177.584 -0.009 0.000 1.118 39 A CA -0.665 51.364 52.037 -0.013 0.000 0.783 39 A CB 0.885 19.883 19.000 -0.004 0.000 1.236 39 A HN 0.601 nan 8.150 nan 0.000 0.457 40 H N 1.365 120.381 119.070 -0.091 0.000 2.886 40 H HA 0.335 4.891 4.556 0.000 0.000 0.329 40 H C 0.359 175.670 175.328 -0.028 0.000 1.044 40 H CA 0.319 56.311 56.048 -0.095 0.000 1.456 40 H CB 0.710 30.385 29.762 -0.145 0.000 1.464 40 H HN 0.538 nan 8.280 nan 0.000 0.573 41 L N 3.761 124.631 121.223 -0.588 0.000 2.541 41 L HA 0.346 4.687 4.340 0.001 0.000 0.187 41 L C -0.253 176.357 176.870 -0.433 0.000 1.098 41 L CA 0.765 55.391 54.840 -0.356 0.000 0.846 41 L CB 0.475 42.420 42.059 -0.190 0.000 1.151 41 L HN 0.690 nan 8.230 nan 0.000 0.492 42 c N -1.399 116.881 118.600 -0.533 0.000 3.285 42 c HA 0.786 5.357 4.570 0.001 0.000 0.320 42 c C 0.507 174.579 174.090 -0.031 0.000 1.411 42 c CA -0.759 55.461 56.329 -0.182 0.000 1.429 42 c CB 0.902 43.385 42.510 -0.045 0.000 1.812 42 c HN 0.521 nan 8.230 nan 0.000 0.454 43 G N -0.386 108.543 108.800 0.216 0.000 2.557 43 G HA2 0.699 4.659 3.960 0.001 0.000 0.292 43 G HA3 0.699 4.659 3.960 0.001 0.000 0.292 43 G C -0.305 174.724 174.900 0.214 0.000 1.237 43 G CA 0.238 45.544 45.100 0.343 0.000 0.978 43 G HN 1.360 nan 8.290 nan 0.000 0.498 44 G N -2.589 106.354 108.800 0.239 0.000 2.646 44 G HA2 0.604 4.564 3.960 0.001 0.000 0.291 44 G HA3 0.604 4.564 3.960 0.001 0.000 0.291 44 G C -1.896 173.130 174.900 0.209 0.000 1.445 44 G CA -0.091 45.116 45.100 0.178 0.000 0.814 44 G HN 1.443 nan 8.290 nan 0.000 0.495 45 V N 0.803 120.820 119.914 0.172 0.000 2.686 45 V HA 0.722 4.843 4.120 0.001 0.000 0.306 45 V C -1.003 175.188 176.094 0.163 0.000 1.065 45 V CA -0.959 61.464 62.300 0.205 0.000 0.894 45 V CB 1.537 33.453 31.823 0.156 0.000 1.004 45 V HN 0.936 nan 8.190 nan 0.000 0.424 46 L N 6.992 128.332 121.223 0.196 0.000 2.361 46 L HA 0.396 4.737 4.340 0.001 0.000 0.278 46 L C 0.857 177.821 176.870 0.156 0.000 1.113 46 L CA 1.019 55.950 54.840 0.152 0.000 0.849 46 L CB 1.565 43.707 42.059 0.139 0.000 1.155 46 L HN 0.725 nan 8.230 nan 0.000 0.452 47 V N 2.039 122.039 119.914 0.143 0.000 3.635 47 V HA 0.724 4.845 4.120 0.001 0.000 0.266 47 V C 0.599 176.815 176.094 0.203 0.000 1.316 47 V CA 0.517 62.917 62.300 0.167 0.000 1.060 47 V CB -0.591 31.257 31.823 0.042 0.000 0.820 47 V HN 0.817 nan 8.190 nan 0.000 0.447 48 A N -0.150 122.785 122.820 0.191 0.000 2.583 48 A HA 0.654 4.975 4.320 0.001 0.000 0.289 48 A C 0.435 178.104 177.584 0.142 0.000 1.151 48 A CA -0.052 52.100 52.037 0.193 0.000 0.695 48 A CB 1.037 20.197 19.000 0.266 0.000 1.290 48 A HN 0.090 nan 8.150 nan 0.000 0.419 49 E N -0.448 119.815 120.200 0.105 0.000 2.153 49 E HA -0.200 4.151 4.350 0.001 0.000 0.194 49 E C 1.233 177.799 176.600 -0.057 0.000 0.988 49 E CA 1.617 58.032 56.400 0.025 0.000 0.811 49 E CB 0.182 29.897 29.700 0.024 0.000 0.746 49 E HN 0.599 nan 8.360 nan 0.000 0.466 50 Q N -0.981 118.795 119.800 -0.040 0.000 2.159 50 Q HA 0.074 4.415 4.340 0.001 0.000 0.217 50 Q C -1.137 174.569 176.000 -0.491 0.000 0.818 50 Q CA -0.292 55.351 55.803 -0.266 0.000 1.008 50 Q CB 0.607 29.174 28.738 -0.285 0.000 1.148 50 Q HN 0.089 nan 8.270 nan 0.000 0.491 51 W N 0.048 121.304 121.300 -0.073 0.000 2.739 51 W HA 0.559 5.219 4.660 0.001 0.000 0.331 51 W C -1.015 175.469 176.519 -0.058 0.000 1.049 51 W CA -0.684 56.618 57.345 -0.072 0.000 1.234 51 W CB 1.715 31.124 29.460 -0.085 0.000 1.404 51 W HN -0.303 nan 8.180 nan 0.000 0.477 52 V N 4.791 124.807 119.914 0.170 0.000 2.540 52 V HA 0.400 4.521 4.120 0.001 0.000 0.302 52 V C -0.740 175.434 176.094 0.134 0.000 1.035 52 V CA -1.071 61.301 62.300 0.120 0.000 0.873 52 V CB 1.533 33.396 31.823 0.067 0.000 0.992 52 V HN 0.377 nan 8.190 nan 0.000 0.428 53 L N 4.636 125.914 121.223 0.092 0.000 2.289 53 L HA 0.793 5.134 4.340 0.001 0.000 0.285 53 L C 0.122 177.037 176.870 0.074 0.000 1.049 53 L CA 1.234 56.109 54.840 0.058 0.000 0.804 53 L CB 1.557 43.600 42.059 -0.026 0.000 1.195 53 L HN 0.774 nan 8.230 nan 0.000 0.428 54 S N 2.889 118.634 115.700 0.074 0.000 3.121 54 S HA 0.922 5.393 4.470 0.001 0.000 0.324 54 S C -1.315 173.301 174.600 0.026 0.000 1.192 54 S CA -0.135 58.102 58.200 0.061 0.000 0.937 54 S CB 1.038 64.275 63.200 0.063 0.000 1.336 54 S HN 0.966 nan 8.310 nan 0.000 0.664 55 A N 0.373 123.195 122.820 0.003 0.000 2.337 55 A HA 0.800 5.120 4.320 0.001 0.000 0.329 55 A C 0.931 178.468 177.584 -0.078 0.000 1.146 55 A CA 0.086 52.088 52.037 -0.059 0.000 0.800 55 A CB 0.885 19.854 19.000 -0.052 0.000 1.220 55 A HN 1.230 nan 8.150 nan 0.000 0.472 56 A N 0.903 123.615 122.820 -0.180 0.000 1.908 56 A HA -0.158 4.163 4.320 0.001 0.000 0.218 56 A C 1.551 179.065 177.584 -0.118 0.000 1.181 56 A CA 1.846 53.774 52.037 -0.182 0.000 0.627 56 A CB -0.927 17.895 19.000 -0.297 0.000 0.818 56 A HN 0.883 nan 8.150 nan 0.000 0.445 57 H N -1.119 117.938 119.070 -0.022 0.000 2.567 57 H HA -0.041 4.515 4.556 0.001 0.000 0.276 57 H C 1.985 177.304 175.328 -0.015 0.000 1.016 57 H CA 0.487 56.523 56.048 -0.020 0.000 1.186 57 H CB -0.735 29.009 29.762 -0.030 0.000 1.351 57 H HN 0.538 nan 8.280 nan 0.000 0.605 58 c N -0.116 118.525 118.600 0.068 0.000 2.446 58 c HA -0.032 4.538 4.570 0.001 0.000 0.279 58 c C 2.587 176.693 174.090 0.027 0.000 1.366 58 c CA 0.085 56.434 56.329 0.034 0.000 1.763 58 c CB -0.833 41.682 42.510 0.009 0.000 1.929 58 c HN 0.345 nan 8.230 nan 0.000 0.509 59 L N 0.666 121.910 121.223 0.035 0.000 2.492 59 L HA 0.125 4.465 4.340 0.001 0.000 0.223 59 L C 1.153 178.045 176.870 0.037 0.000 1.132 59 L CA 1.096 55.955 54.840 0.031 0.000 0.850 59 L CB -0.674 41.406 42.059 0.034 0.000 0.966 59 L HN 0.314 nan 8.230 nan 0.000 0.454 60 E N 1.905 122.139 120.200 0.057 0.000 1.800 60 E HA -0.040 4.310 4.350 0.001 0.000 0.262 60 E C -0.596 176.018 176.600 0.023 0.000 1.219 60 E CA -0.236 56.193 56.400 0.049 0.000 1.051 60 E CB -0.457 29.281 29.700 0.063 0.000 1.074 60 E HN 0.250 nan 8.360 nan 0.000 0.433 61 D N 2.287 122.688 120.400 0.001 0.000 7.675 61 D HA -0.183 4.458 4.640 0.001 0.000 0.092 61 D C 0.345 176.643 176.300 -0.003 0.000 0.970 61 D CA 1.507 55.507 54.000 -0.000 0.000 0.840 61 D CB -0.237 40.563 40.800 -0.001 0.000 1.604 61 D HN 0.678 nan 8.370 nan 0.000 0.906 62 G N 0.911 109.709 108.800 -0.003 0.000 2.345 62 G HA2 0.253 4.213 3.960 0.001 0.000 0.310 62 G HA3 0.253 4.213 3.960 0.001 0.000 0.310 62 G C -1.227 173.669 174.900 -0.007 0.000 1.476 62 G CA -0.730 44.366 45.100 -0.006 0.000 0.978 62 G HN 0.534 nan 8.290 nan 0.000 0.656 63 K N 0.200 120.594 120.400 -0.009 0.000 2.227 63 K HA 0.663 4.983 4.320 0.001 0.000 0.280 63 K C -0.265 176.327 176.600 -0.012 0.000 1.041 63 K CA -0.578 55.703 56.287 -0.010 0.000 0.905 63 K CB 1.512 34.004 32.500 -0.012 0.000 1.068 63 K HN 0.456 nan 8.250 nan 0.000 0.470 64 V N 5.376 125.285 119.914 -0.009 0.000 2.407 64 V HA 0.289 4.410 4.120 0.001 0.000 0.278 64 V C -0.289 175.801 176.094 -0.007 0.000 1.037 64 V CA -0.429 61.865 62.300 -0.010 0.000 0.900 64 V CB 1.076 32.896 31.823 -0.005 0.000 0.983 64 V HN 0.869 nan 8.190 nan 0.000 0.459 65 Q N 2.391 122.187 119.800 -0.006 0.000 2.495 65 Q HA 0.795 5.135 4.340 0.001 0.000 0.287 65 Q C -1.404 174.607 176.000 0.019 0.000 1.078 65 Q CA -0.807 55.001 55.803 0.009 0.000 0.793 65 Q CB 3.138 31.875 28.738 -0.002 0.000 1.459 65 Q HN 0.623 nan 8.270 nan 0.000 0.422 66 V N 0.761 120.711 119.914 0.059 0.000 2.638 66 V HA 0.652 4.773 4.120 0.001 0.000 0.306 66 V C -1.896 174.270 176.094 0.119 0.000 1.052 66 V CA -0.803 61.540 62.300 0.072 0.000 0.885 66 V CB 1.671 33.535 31.823 0.069 0.000 0.999 66 V HN 0.667 nan 8.190 nan 0.000 0.424 67 L N 6.909 128.176 121.223 0.074 0.000 2.272 67 L HA 0.718 5.058 4.340 0.001 0.000 0.289 67 L C -0.892 176.056 176.870 0.131 0.000 1.032 67 L CA 0.140 55.024 54.840 0.073 0.000 0.810 67 L CB 0.985 43.019 42.059 -0.042 0.000 1.205 67 L HN 0.787 nan 8.230 nan 0.000 0.422 68 L N 4.330 125.673 121.223 0.199 0.000 2.323 68 L HA 0.664 5.004 4.340 0.001 0.000 0.265 68 L C 1.096 178.092 176.870 0.209 0.000 1.012 68 L CA -0.474 54.495 54.840 0.213 0.000 0.820 68 L CB 1.891 44.085 42.059 0.225 0.000 1.334 68 L HN 0.757 nan 8.230 nan 0.000 0.427 69 G N 0.910 109.839 108.800 0.215 0.000 2.155 69 G HA2 -0.215 3.745 3.960 0.001 0.000 0.257 69 G HA3 -0.215 3.745 3.960 0.001 0.000 0.257 69 G C 0.141 175.245 174.900 0.340 0.000 0.983 69 G CA 0.310 45.551 45.100 0.236 0.000 0.676 69 G HN 0.915 nan 8.290 nan 0.000 0.528 70 A N -1.272 121.734 122.820 0.309 0.000 2.269 70 A HA 0.862 5.182 4.320 0.001 0.000 0.319 70 A C 0.695 178.468 177.584 0.316 0.000 1.110 70 A CA 0.560 52.781 52.037 0.307 0.000 0.847 70 A CB 0.984 20.081 19.000 0.162 0.000 1.161 70 A HN 0.645 nan 8.150 nan 0.000 0.497 71 H N -0.275 118.878 119.070 0.139 0.000 2.089 71 H HA 0.213 4.769 4.556 0.001 0.000 0.206 71 H C 0.381 175.880 175.328 0.285 0.000 0.872 71 H CA 0.902 56.986 56.048 0.059 0.000 0.979 71 H CB 0.437 30.030 29.762 -0.281 0.000 1.266 71 H HN 0.655 nan 8.280 nan 0.000 0.389 72 S N 0.847 116.636 115.700 0.147 0.000 2.489 72 S HA 0.279 4.749 4.470 0.001 0.000 0.291 72 S C 1.139 175.743 174.600 0.007 0.000 1.151 72 S CA -0.677 57.573 58.200 0.083 0.000 1.082 72 S CB 1.200 64.460 63.200 0.100 0.000 1.019 72 S HN 0.371 nan 8.310 nan 0.000 0.492 73 L N 4.047 125.204 121.223 -0.110 0.000 2.313 73 L HA 0.054 4.394 4.340 0.001 0.000 0.214 73 L C 2.416 179.220 176.870 -0.110 0.000 1.119 73 L CA 0.984 55.688 54.840 -0.227 0.000 0.809 73 L CB -0.296 41.547 42.059 -0.360 0.000 0.933 73 L HN 0.861 nan 8.230 nan 0.000 0.449 74 S N -2.520 113.149 115.700 -0.052 0.000 2.514 74 S HA 0.109 4.579 4.470 0.001 0.000 0.223 74 S C 0.858 175.456 174.600 -0.004 0.000 1.046 74 S CA -0.457 57.726 58.200 -0.028 0.000 0.914 74 S CB 0.177 63.366 63.200 -0.018 0.000 0.807 74 S HN 0.294 nan 8.310 nan 0.000 0.497 75 Q N 2.032 121.842 119.800 0.016 0.000 2.230 75 Q HA 0.459 4.800 4.340 0.001 0.000 0.248 75 Q C -2.813 173.210 176.000 0.039 0.000 0.915 75 Q CA -2.452 53.369 55.803 0.031 0.000 0.900 75 Q CB 0.897 29.665 28.738 0.051 0.000 1.229 75 Q HN 0.207 nan 8.270 nan 0.000 0.439 76 P HA 0.020 nan 4.420 nan 0.000 0.268 76 P C -1.267 176.066 177.300 0.054 0.000 1.204 76 P CA 0.320 63.439 63.100 0.032 0.000 0.768 76 P CB 0.547 32.259 31.700 0.019 0.000 0.842 77 E N 3.936 124.172 120.200 0.061 0.000 2.290 77 E HA 0.193 4.543 4.350 0.001 0.000 0.274 77 E C -1.944 174.679 176.600 0.038 0.000 0.889 77 E CA -1.758 54.690 56.400 0.079 0.000 0.760 77 E CB 1.413 31.215 29.700 0.171 0.000 1.206 77 E HN 0.198 nan 8.360 nan 0.000 0.419 78 P HA -0.250 nan 4.420 nan 0.000 0.216 78 P C 1.210 178.498 177.300 -0.020 0.000 1.154 78 P CA 1.457 64.548 63.100 -0.016 0.000 0.865 78 P CB 0.163 31.844 31.700 -0.033 0.000 0.789 79 S N -2.279 113.395 115.700 -0.042 0.000 2.527 79 S HA 0.027 4.498 4.470 0.001 0.000 0.222 79 S C 0.927 175.555 174.600 0.048 0.000 0.985 79 S CA 0.024 58.208 58.200 -0.027 0.000 0.921 79 S CB -0.644 62.480 63.200 -0.127 0.000 0.772 79 S HN 0.043 nan 8.310 nan 0.000 0.529 80 K N 1.771 122.212 120.400 0.067 0.000 2.448 80 K HA 0.225 4.546 4.320 0.001 0.000 0.278 80 K C -0.089 176.531 176.600 0.032 0.000 1.009 80 K CA 0.179 56.514 56.287 0.080 0.000 0.995 80 K CB 0.339 32.883 32.500 0.072 0.000 0.917 80 K HN 0.084 nan 8.250 nan 0.000 0.481 81 R N 3.681 124.203 120.500 0.037 0.000 2.535 81 R HA 0.296 4.637 4.340 0.001 0.000 0.274 81 R C -1.586 174.658 176.300 -0.093 0.000 1.090 81 R CA -0.650 55.405 56.100 -0.074 0.000 0.930 81 R CB 1.057 31.302 30.300 -0.091 0.000 1.223 81 R HN 0.578 nan 8.270 nan 0.000 0.441 82 L N 4.103 125.209 121.223 -0.193 0.000 2.275 82 L HA 0.463 4.803 4.340 0.001 0.000 0.288 82 L C -0.933 175.781 176.870 -0.260 0.000 1.046 82 L CA -0.653 54.115 54.840 -0.120 0.000 0.805 82 L CB 0.887 42.892 42.059 -0.090 0.000 1.193 82 L HN 0.538 nan 8.230 nan 0.000 0.426 83 Y N 1.989 122.274 120.300 -0.024 0.000 2.409 83 Y HA 0.290 4.840 4.550 0.001 0.000 0.339 83 Y C 0.387 176.262 175.900 -0.042 0.000 1.033 83 Y CA -0.667 57.413 58.100 -0.033 0.000 1.094 83 Y CB 1.611 40.050 38.460 -0.036 0.000 1.210 83 Y HN 0.510 nan 8.280 nan 0.000 0.456 84 D N 1.051 121.505 120.400 0.089 0.000 2.348 84 D HA 0.338 4.979 4.640 0.001 0.000 0.249 84 D C -0.931 175.383 176.300 0.022 0.000 1.110 84 D CA -0.094 53.925 54.000 0.032 0.000 0.967 84 D CB 2.066 42.868 40.800 0.003 0.000 1.139 84 D HN 0.159 nan 8.370 nan 0.000 0.466 85 V N 2.552 122.460 119.914 -0.009 0.000 2.370 85 V HA 0.020 4.140 4.120 0.001 0.000 0.283 85 V C 1.083 177.144 176.094 -0.055 0.000 1.023 85 V CA -0.432 61.843 62.300 -0.042 0.000 0.857 85 V CB 1.563 33.368 31.823 -0.030 0.000 0.985 85 V HN 0.398 nan 8.190 nan 0.000 0.443 86 L N 5.530 126.694 121.223 -0.097 0.000 2.044 86 L HA 0.186 4.527 4.340 0.001 0.000 0.205 86 L C 1.119 177.952 176.870 -0.062 0.000 1.075 86 L CA 1.596 56.384 54.840 -0.086 0.000 0.747 86 L CB -0.209 41.775 42.059 -0.126 0.000 0.903 86 L HN 0.842 nan 8.230 nan 0.000 0.435 87 R N -1.187 119.266 120.500 -0.079 0.000 2.707 87 R HA 0.739 5.079 4.340 0.001 0.000 0.272 87 R C -1.495 174.816 176.300 0.019 0.000 1.011 87 R CA -0.418 55.675 56.100 -0.011 0.000 0.893 87 R CB 1.281 31.598 30.300 0.028 0.000 1.233 87 R HN -0.055 nan 8.270 nan 0.000 0.464 88 A N 1.883 124.741 122.820 0.063 0.000 2.319 88 A HA 0.574 4.894 4.320 0.001 0.000 0.310 88 A C -0.858 176.809 177.584 0.138 0.000 1.152 88 A CA -0.794 51.300 52.037 0.096 0.000 0.783 88 A CB 1.633 20.672 19.000 0.065 0.000 1.184 88 A HN 0.417 nan 8.150 nan 0.000 0.474 89 V N 4.974 125.013 119.914 0.208 0.000 2.284 89 V HA 0.376 4.496 4.120 0.001 0.000 0.274 89 V C -2.333 173.947 176.094 0.310 0.000 1.023 89 V CA -1.510 60.934 62.300 0.239 0.000 0.808 89 V CB 0.946 32.918 31.823 0.248 0.000 1.035 89 V HN 0.806 nan 8.190 nan 0.000 0.445 90 P HA 0.168 nan 4.420 nan 0.000 0.282 90 P C -0.225 177.084 177.300 0.015 0.000 1.249 90 P CA -0.297 62.865 63.100 0.105 0.000 0.806 90 P CB 0.739 32.461 31.700 0.037 0.000 0.984 91 H N 4.842 123.680 119.070 -0.386 0.000 3.001 91 H HA -0.002 4.554 4.556 0.001 0.000 0.334 91 H C -1.136 173.958 175.328 -0.390 0.000 1.034 91 H CA -0.675 54.879 56.048 -0.824 0.000 1.420 91 H CB 0.565 29.674 29.762 -1.087 0.000 1.405 91 H HN 0.267 nan 8.280 nan 0.000 0.593 92 P HA -0.114 nan 4.420 nan 0.000 0.219 92 P C 0.387 177.662 177.300 -0.041 0.000 1.146 92 P CA 1.098 64.100 63.100 -0.163 0.000 0.808 92 P CB 0.437 32.020 31.700 -0.195 0.000 0.779 93 D N -0.382 120.049 120.400 0.050 0.000 2.325 93 D HA 0.027 4.668 4.640 0.001 0.000 0.225 93 D C 0.531 176.873 176.300 0.070 0.000 1.096 93 D CA 0.289 54.245 54.000 -0.073 0.000 0.844 93 D CB 0.110 40.625 40.800 -0.475 0.000 0.925 93 D HN 0.252 nan 8.370 nan 0.000 0.513 94 S N 0.046 115.791 115.700 0.074 0.000 2.565 94 S HA 0.385 4.855 4.470 0.001 0.000 0.274 94 S C 0.050 174.712 174.600 0.104 0.000 1.309 94 S CA -0.625 57.624 58.200 0.082 0.000 1.043 94 S CB 2.198 65.366 63.200 -0.053 0.000 0.939 94 S HN -0.011 nan 8.310 nan 0.000 0.504 95 Q N 1.763 121.658 119.800 0.157 0.000 2.353 95 Q HA 0.388 4.729 4.340 0.001 0.000 0.268 95 Q C -2.029 174.084 176.000 0.187 0.000 1.045 95 Q CA -2.545 53.340 55.803 0.136 0.000 0.811 95 Q CB 2.315 31.103 28.738 0.084 0.000 1.305 95 Q HN 0.489 nan 8.270 nan 0.000 0.447 96 P HA -0.111 nan 4.420 nan 0.000 0.236 96 P C -0.437 176.749 177.300 -0.189 0.000 1.172 96 P CA 1.035 64.101 63.100 -0.057 0.000 0.759 96 P CB 0.210 31.898 31.700 -0.019 0.000 0.843 97 D N -1.795 118.542 120.400 -0.105 0.000 2.673 97 D HA 0.102 4.743 4.640 0.001 0.000 0.278 97 D C 0.058 176.317 176.300 -0.068 0.000 1.393 97 D CA -0.470 53.469 54.000 -0.102 0.000 0.805 97 D CB -0.261 40.509 40.800 -0.050 0.000 1.110 97 D HN 0.064 nan 8.370 nan 0.000 0.476 98 T N -2.733 111.795 114.554 -0.043 0.000 2.769 98 T HA 0.429 4.779 4.350 0.001 0.000 0.306 98 T C 0.507 175.266 174.700 0.098 0.000 1.400 98 T CA -0.953 61.152 62.100 0.008 0.000 1.007 98 T CB 0.791 69.667 68.868 0.014 0.000 1.392 98 T HN 0.162 nan 8.240 nan 0.000 0.500 99 I N -2.065 118.511 120.570 0.009 0.000 3.976 99 I HA 0.439 4.609 4.170 0.001 0.000 0.337 99 I C -0.920 175.124 176.117 -0.121 0.000 1.359 99 I CA -0.545 60.747 61.300 -0.015 0.000 1.098 99 I CB -0.011 37.946 38.000 -0.072 0.000 1.027 99 I HN 0.291 nan 8.210 nan 0.000 0.394 100 D N 1.616 121.902 120.400 -0.190 0.000 2.225 100 D HA 0.202 4.843 4.640 0.001 0.000 0.249 100 D C 0.072 176.058 176.300 -0.524 0.000 1.052 100 D CA -0.017 53.694 54.000 -0.481 0.000 0.909 100 D CB 0.460 40.838 40.800 -0.704 0.000 1.186 100 D HN 0.364 nan 8.370 nan 0.000 0.431 101 H N -0.913 118.037 119.070 -0.200 0.000 2.713 101 H HA -0.184 4.372 4.556 0.001 0.000 0.311 101 H C -0.420 174.592 175.328 -0.525 0.000 1.175 101 H CA 0.337 56.068 56.048 -0.529 0.000 1.143 101 H CB -1.143 28.250 29.762 -0.615 0.000 1.434 101 H HN 0.212 nan 8.280 nan 0.000 0.418 102 D N 1.244 121.410 120.400 -0.390 0.000 2.845 102 D HA 0.258 4.898 4.640 0.001 0.000 0.235 102 D C -0.207 175.890 176.300 -0.339 0.000 1.158 102 D CA 0.061 53.825 54.000 -0.393 0.000 0.990 102 D CB -0.126 40.494 40.800 -0.300 0.000 1.094 102 D HN 0.439 nan 8.370 nan 0.000 0.486 103 L N 1.231 122.234 121.223 -0.367 0.000 2.354 103 L HA 0.620 4.961 4.340 0.001 0.000 0.264 103 L C -0.822 176.015 176.870 -0.055 0.000 1.008 103 L CA -1.272 53.438 54.840 -0.215 0.000 0.819 103 L CB 2.252 44.140 42.059 -0.286 0.000 1.339 103 L HN 0.009 nan 8.230 nan 0.000 0.420 104 L N 2.243 123.545 121.223 0.131 0.000 2.472 104 L HA 0.625 4.966 4.340 0.001 0.000 0.260 104 L C -1.862 175.168 176.870 0.267 0.000 0.963 104 L CA -0.077 54.891 54.840 0.213 0.000 0.829 104 L CB 2.175 44.288 42.059 0.090 0.000 1.348 104 L HN 0.435 nan 8.230 nan 0.000 0.408 105 L N 5.210 126.613 121.223 0.301 0.000 2.341 105 L HA 0.596 4.936 4.340 0.001 0.000 0.278 105 L C -1.160 175.913 176.870 0.338 0.000 1.005 105 L CA -0.526 54.466 54.840 0.254 0.000 0.818 105 L CB 1.876 43.939 42.059 0.007 0.000 1.259 105 L HN 0.558 nan 8.230 nan 0.000 0.418 106 L N 3.649 125.039 121.223 0.278 0.000 2.333 106 L HA 0.449 4.790 4.340 0.001 0.000 0.280 106 L C -0.282 176.465 176.870 -0.205 0.000 1.004 106 L CA -0.307 54.580 54.840 0.079 0.000 0.820 106 L CB 1.895 43.970 42.059 0.027 0.000 1.247 106 L HN 0.561 nan 8.230 nan 0.000 0.416 107 Q N 3.501 122.960 119.800 -0.568 0.000 2.296 107 Q HA 0.470 4.810 4.340 0.001 0.000 0.257 107 Q C -0.948 174.725 176.000 -0.545 0.000 0.942 107 Q CA -0.582 54.544 55.803 -1.128 0.000 0.939 107 Q CB 1.123 29.135 28.738 -1.210 0.000 1.198 107 Q HN 0.549 nan 8.270 nan 0.000 0.429 108 L N 2.287 123.218 121.223 -0.488 0.000 2.436 108 L HA 0.085 4.425 4.340 0.001 0.000 0.265 108 L C 1.677 178.438 176.870 -0.182 0.000 1.168 108 L CA -0.173 54.515 54.840 -0.252 0.000 0.815 108 L CB 0.908 42.798 42.059 -0.283 0.000 1.109 108 L HN 0.860 nan 8.230 nan 0.000 0.462 109 S N 0.389 116.056 115.700 -0.054 0.000 2.440 109 S HA -0.145 4.326 4.470 0.001 0.000 0.240 109 S C 0.405 174.994 174.600 -0.019 0.000 1.014 109 S CA 1.049 59.230 58.200 -0.032 0.000 0.980 109 S CB -0.469 62.737 63.200 0.010 0.000 0.775 109 S HN 0.814 nan 8.310 nan 0.000 0.499 110 E N -0.459 119.749 120.200 0.015 0.000 2.423 110 E HA 0.422 4.772 4.350 0.001 0.000 0.280 110 E C -1.733 174.852 176.600 -0.024 0.000 1.030 110 E CA -1.244 55.169 56.400 0.021 0.000 0.812 110 E CB 0.776 30.529 29.700 0.090 0.000 1.313 110 E HN -0.017 nan 8.360 nan 0.000 0.456 111 K N 0.702 121.085 120.400 -0.029 0.000 2.448 111 K HA 0.293 4.613 4.320 0.001 0.000 0.278 111 K C -0.088 176.480 176.600 -0.054 0.000 1.009 111 K CA 0.284 56.532 56.287 -0.065 0.000 0.995 111 K CB 0.747 33.237 32.500 -0.016 0.000 0.917 111 K HN 0.538 nan 8.250 nan 0.000 0.481 112 A N 2.967 125.661 122.820 -0.210 0.000 2.477 112 A HA 0.066 4.386 4.320 0.001 0.000 0.246 112 A C -0.016 177.585 177.584 0.027 0.000 1.078 112 A CA -0.124 51.771 52.037 -0.236 0.000 0.770 112 A CB 0.177 18.939 19.000 -0.396 0.000 1.011 112 A HN 0.668 nan 8.150 nan 0.000 0.494 113 T N 4.100 118.758 114.554 0.172 0.000 2.769 113 T HA 0.310 4.660 4.350 0.001 0.000 0.293 113 T C 0.257 175.010 174.700 0.088 0.000 0.931 113 T CA 0.444 62.617 62.100 0.121 0.000 1.139 113 T CB -0.484 68.466 68.868 0.137 0.000 0.881 113 T HN 0.399 nan 8.240 nan 0.000 0.532 114 L N 3.115 124.371 121.223 0.057 0.000 2.375 114 L HA 0.757 5.097 4.340 0.001 0.000 0.271 114 L C 0.974 177.869 176.870 0.041 0.000 1.107 114 L CA -0.389 54.480 54.840 0.049 0.000 0.806 114 L CB 1.149 43.233 42.059 0.041 0.000 1.146 114 L HN 0.782 nan 8.230 nan 0.000 0.447 119 A N 0.477 123.294 122.820 -0.004 0.000 2.348 119 A HA 0.550 4.871 4.320 0.001 0.000 0.224 119 A C 0.346 177.976 177.584 0.076 0.000 1.227 119 A CA 0.458 52.509 52.037 0.024 0.000 0.885 119 A CB 0.430 19.365 19.000 -0.108 0.000 0.933 119 A HN 0.043 nan 8.150 nan 0.000 0.506 120 V N 0.254 120.206 119.914 0.064 0.000 2.509 120 V HA 0.610 4.730 4.120 0.001 0.000 0.289 120 V C -0.653 175.486 176.094 0.076 0.000 1.026 120 V CA -0.524 61.825 62.300 0.082 0.000 0.872 120 V CB 1.271 33.149 31.823 0.093 0.000 1.017 120 V HN 0.489 nan 8.190 nan 0.000 0.436 121 R N 5.553 126.112 120.500 0.098 0.000 2.561 121 R HA 0.661 5.001 4.340 0.001 0.000 0.266 121 R C -3.192 173.206 176.300 0.162 0.000 1.091 121 R CA -1.342 54.824 56.100 0.109 0.000 0.927 121 R CB 2.913 33.273 30.300 0.100 0.000 1.240 121 R HN 0.392 nan 8.270 nan 0.000 0.449 122 P HA 0.095 nan 4.420 nan 0.000 0.270 122 P C -0.878 176.528 177.300 0.176 0.000 1.223 122 P CA -0.415 62.784 63.100 0.165 0.000 0.785 122 P CB 0.660 32.441 31.700 0.134 0.000 0.923 123 L N 2.511 123.826 121.223 0.153 0.000 2.727 123 L HA 0.736 5.077 4.340 0.001 0.000 0.210 123 L C -1.129 175.783 176.870 0.070 0.000 1.934 123 L CA 0.090 54.953 54.840 0.039 0.000 2.874 123 L CB 0.396 42.275 42.059 -0.301 0.000 2.806 123 L HN 0.560 nan 8.230 nan 0.000 0.676 124 W N -0.418 120.861 121.300 -0.035 0.000 3.153 124 W HA 0.380 5.040 4.660 0.000 0.000 0.316 124 W C -1.457 175.055 176.519 -0.012 0.000 1.255 124 W CA -0.900 56.428 57.345 -0.029 0.000 1.192 124 W CB 0.620 30.071 29.460 -0.014 0.000 1.400 124 W HN 0.461 nan 8.180 nan 0.000 0.568 125 Q N 2.439 122.381 119.800 0.237 0.000 2.286 125 Q HA 0.200 4.540 4.340 0.001 0.000 0.267 125 Q C 0.989 177.074 176.000 0.140 0.000 1.028 125 Q CA 0.808 56.676 55.803 0.108 0.000 0.901 125 Q CB 0.796 29.611 28.738 0.130 0.000 1.183 125 Q HN 0.449 nan 8.270 nan 0.000 0.392 126 R N 2.567 123.021 120.500 -0.077 0.000 2.307 126 R HA 0.153 4.493 4.340 0.001 0.000 0.200 126 R C 0.238 176.548 176.300 0.017 0.000 0.893 126 R CA 0.379 56.454 56.100 -0.042 0.000 1.042 126 R CB 0.166 30.319 30.300 -0.246 0.000 1.059 126 R HN 0.514 nan 8.270 nan 0.000 0.530 127 V N 0.668 120.581 119.914 -0.001 0.000 2.461 127 V HA 0.263 4.383 4.120 0.001 0.000 0.275 127 V C -0.188 175.925 176.094 0.033 0.000 1.047 127 V CA -0.811 61.493 62.300 0.007 0.000 0.955 127 V CB 1.442 33.260 31.823 -0.009 0.000 0.988 127 V HN -0.081 nan 8.190 nan 0.000 0.471 128 D N 3.623 124.042 120.400 0.032 0.000 2.325 128 D HA 0.327 4.967 4.640 0.001 0.000 0.251 128 D C -0.770 175.542 176.300 0.021 0.000 1.196 128 D CA 0.224 54.244 54.000 0.033 0.000 0.866 128 D CB 1.181 41.994 40.800 0.022 0.000 1.101 128 D HN 0.884 nan 8.370 nan 0.000 0.476 129 D N 1.419 121.829 120.400 0.017 0.000 2.498 129 D HA 0.258 4.898 4.640 0.001 0.000 0.247 129 D C -0.348 175.960 176.300 0.014 0.000 1.070 129 D CA -0.617 53.394 54.000 0.019 0.000 0.842 129 D CB 2.048 42.858 40.800 0.017 0.000 1.361 129 D HN 0.038 nan 8.370 nan 0.000 0.484 130 V N 2.040 121.963 119.914 0.014 0.000 2.655 130 V HA 0.310 4.431 4.120 0.001 0.000 0.300 130 V C 0.658 176.756 176.094 0.006 0.000 1.044 130 V CA -0.417 61.887 62.300 0.007 0.000 1.095 130 V CB 0.882 32.705 31.823 -0.000 0.000 0.952 130 V HN 0.731 nan 8.190 nan 0.000 0.485 131 A N 8.321 131.143 122.820 0.003 0.000 2.498 131 A HA 0.456 4.776 4.320 0.001 0.000 0.239 131 A C -1.939 175.648 177.584 0.004 0.000 1.068 131 A CA -0.999 51.040 52.037 0.004 0.000 0.766 131 A CB -0.311 18.691 19.000 0.002 0.000 1.003 131 A HN 0.708 nan 8.150 nan 0.000 0.497 132 P HA 0.273 nan 4.420 nan 0.000 0.269 132 P C 0.925 178.229 177.300 0.007 0.000 1.209 132 P CA 1.320 64.425 63.100 0.009 0.000 0.776 132 P CB 0.953 32.660 31.700 0.011 0.000 0.876 133 G N 1.316 110.121 108.800 0.008 0.000 2.234 133 G HA2 -0.213 3.747 3.960 0.001 0.000 0.235 133 G HA3 -0.213 3.747 3.960 0.001 0.000 0.235 133 G C 0.355 175.256 174.900 0.003 0.000 0.997 133 G CA 0.121 45.225 45.100 0.007 0.000 0.623 133 G HN 0.659 nan 8.290 nan 0.000 0.514 134 T N 1.913 116.467 114.554 -0.001 0.000 2.934 134 T HA 0.423 4.773 4.350 0.001 0.000 0.306 134 T C 0.651 175.346 174.700 -0.009 0.000 1.042 134 T CA 0.318 62.415 62.100 -0.004 0.000 1.145 134 T CB 0.833 69.697 68.868 -0.007 0.000 0.982 134 T HN 0.333 nan 8.240 nan 0.000 0.544 135 L N 3.502 124.721 121.223 -0.006 0.000 2.264 135 L HA 0.389 4.729 4.340 0.001 0.000 0.289 135 L C -0.123 176.740 176.870 -0.013 0.000 1.044 135 L CA -0.693 54.142 54.840 -0.008 0.000 0.807 135 L CB 0.733 42.793 42.059 0.002 0.000 1.192 135 L HN 0.723 nan 8.230 nan 0.000 0.425 136 c N 1.660 120.241 118.600 -0.032 0.000 2.562 136 c HA 0.401 4.971 4.570 0.001 0.000 0.332 136 c C -0.014 174.064 174.090 -0.020 0.000 1.201 136 c CA -0.868 55.437 56.329 -0.039 0.000 1.803 136 c CB 1.749 44.204 42.510 -0.092 0.000 2.328 136 c HN 0.684 nan 8.230 nan 0.000 0.500 137 D N 0.435 120.842 120.400 0.012 0.000 2.233 137 D HA 0.534 5.175 4.640 0.001 0.000 0.240 137 D C -0.854 175.484 176.300 0.062 0.000 1.074 137 D CA 0.046 54.090 54.000 0.072 0.000 0.838 137 D CB 1.314 42.185 40.800 0.120 0.000 1.124 137 D HN 0.407 nan 8.370 nan 0.000 0.475 138 V N 2.633 122.595 119.914 0.079 0.000 2.735 138 V HA 0.922 5.042 4.120 0.001 0.000 0.310 138 V C -1.214 174.947 176.094 0.112 0.000 1.061 138 V CA -0.293 62.062 62.300 0.091 0.000 0.913 138 V CB 1.322 33.203 31.823 0.097 0.000 1.005 138 V HN 0.743 nan 8.190 nan 0.000 0.428 139 A N 3.820 126.697 122.820 0.095 0.000 2.515 139 A HA 1.082 5.402 4.320 0.001 0.000 0.296 139 A C -0.135 177.426 177.584 -0.037 0.000 1.094 139 A CA -0.122 51.922 52.037 0.013 0.000 0.718 139 A CB 1.948 20.926 19.000 -0.036 0.000 1.307 139 A HN 2.231 nan 8.150 nan 0.000 0.408 140 G N -1.231 107.457 108.800 -0.186 0.000 2.338 140 G HA2 0.420 4.380 3.960 0.001 0.000 0.295 140 G HA3 0.420 4.380 3.960 0.001 0.000 0.295 140 G C -0.938 173.804 174.900 -0.264 0.000 1.461 140 G CA -0.518 44.508 45.100 -0.124 0.000 0.817 140 G HN 0.743 nan 8.290 nan 0.000 0.556 141 W N 1.180 122.389 121.300 -0.151 0.000 3.067 141 W HA 0.371 5.032 4.660 0.001 0.000 0.417 141 W C 1.094 177.494 176.519 -0.199 0.000 1.029 141 W CA -0.176 56.995 57.345 -0.291 0.000 1.992 141 W CB 1.007 30.090 29.460 -0.627 0.000 1.122 141 W HN 0.816 nan 8.180 nan 0.000 0.681 142 G N 1.385 110.270 108.800 0.140 0.000 2.684 142 G HA2 0.271 4.231 3.960 0.001 0.000 0.255 142 G HA3 0.271 4.231 3.960 0.001 0.000 0.255 142 G C 0.239 175.198 174.900 0.098 0.000 1.219 142 G CA -0.735 44.458 45.100 0.154 0.000 0.901 142 G HN 0.154 nan 8.290 nan 0.000 0.548 143 I N -1.143 119.485 120.570 0.096 0.000 2.872 143 I HA 0.136 4.306 4.170 0.001 0.000 0.291 143 I C 1.155 177.307 176.117 0.058 0.000 1.216 143 I CA -0.334 61.011 61.300 0.074 0.000 1.424 143 I CB 0.818 38.864 38.000 0.077 0.000 1.351 143 I HN 0.280 nan 8.210 nan 0.000 0.592 144 V N 0.930 120.870 119.914 0.043 0.000 3.565 144 V HA 0.250 4.371 4.120 0.001 0.000 0.260 144 V C 0.326 176.427 176.094 0.011 0.000 1.231 144 V CA 0.695 63.008 62.300 0.021 0.000 1.100 144 V CB -1.396 30.431 31.823 0.007 0.000 0.807 144 V HN 1.001 nan 8.190 nan 0.000 0.454 145 N N -1.404 117.314 118.700 0.031 0.000 3.278 145 N HA 0.295 5.036 4.740 0.001 0.000 0.307 145 N C 0.286 175.873 175.510 0.127 0.000 1.551 145 N CA -0.554 52.502 53.050 0.009 0.000 0.794 145 N CB 0.331 38.808 38.487 -0.018 0.000 1.770 145 N HN 0.096 nan 8.380 nan 0.000 0.612 146 H N -1.292 117.782 119.070 0.008 0.000 2.548 146 H HA 0.371 4.927 4.556 0.001 0.000 0.268 146 H C 0.540 175.873 175.328 0.008 0.000 0.975 146 H CA 0.148 56.200 56.048 0.007 0.000 1.195 146 H CB 0.311 30.075 29.762 0.004 0.000 1.397 146 H HN 0.597 nan 8.280 nan 0.000 0.572 150 R N 1.145 121.672 120.500 0.046 0.000 2.491 150 R HA 0.367 4.707 4.340 0.001 0.000 0.283 150 R C -0.426 175.900 176.300 0.042 0.000 1.072 150 R CA -0.105 56.017 56.100 0.037 0.000 1.048 150 R CB 0.459 30.776 30.300 0.027 0.000 0.983 150 R HN 0.155 nan 8.270 nan 0.000 0.450 151 R N 5.099 125.624 120.500 0.042 0.000 2.265 151 R HA 0.329 4.669 4.340 0.001 0.000 0.328 151 R C -1.886 174.439 176.300 0.043 0.000 0.969 151 R CA -1.706 54.424 56.100 0.049 0.000 0.832 151 R CB 1.470 31.801 30.300 0.051 0.000 1.139 151 R HN 0.511 nan 8.270 nan 0.000 0.457 152 P HA 0.008 nan 4.420 nan 0.000 0.272 152 P C -0.322 177.029 177.300 0.084 0.000 1.230 152 P CA -0.066 63.066 63.100 0.052 0.000 0.788 152 P CB 0.957 32.677 31.700 0.033 0.000 0.949 153 D N 0.001 120.441 120.400 0.067 0.000 2.301 153 D HA -0.041 4.599 4.640 0.001 0.000 0.206 153 D C 0.515 176.888 176.300 0.121 0.000 0.979 153 D CA 0.257 54.291 54.000 0.056 0.000 0.874 153 D CB 0.283 41.099 40.800 0.026 0.000 0.968 153 D HN 0.395 nan 8.370 nan 0.000 0.510 154 S N -0.403 115.348 115.700 0.085 0.000 2.664 154 S HA 0.434 4.904 4.470 0.001 0.000 0.304 154 S C -0.433 174.012 174.600 -0.258 0.000 1.099 154 S CA -1.077 57.070 58.200 -0.088 0.000 1.003 154 S CB 1.440 64.460 63.200 -0.300 0.000 1.092 154 S HN 0.140 nan 8.310 nan 0.000 0.525 155 L N 2.236 123.034 121.223 -0.710 0.000 2.455 155 L HA 0.328 4.669 4.340 0.001 0.000 0.272 155 L C -0.042 176.534 176.870 -0.489 0.000 1.174 155 L CA 0.939 55.171 54.840 -1.014 0.000 0.869 155 L CB 0.026 41.552 42.059 -0.888 0.000 1.130 155 L HN 0.687 nan 8.230 nan 0.000 0.474 156 Q N 3.902 123.454 119.800 -0.412 0.000 2.378 156 Q HA 0.531 4.872 4.340 0.001 0.000 0.276 156 Q C -1.111 174.867 176.000 -0.037 0.000 1.083 156 Q CA -0.634 55.084 55.803 -0.142 0.000 0.856 156 Q CB 2.365 31.035 28.738 -0.114 0.000 1.383 156 Q HN 0.942 nan 8.270 nan 0.000 0.458 157 H N -3.036 115.967 119.070 -0.113 0.000 2.932 157 H HA 0.811 5.367 4.556 0.001 0.000 0.307 157 H C -1.739 173.568 175.328 -0.035 0.000 1.391 157 H CA -0.974 55.031 56.048 -0.071 0.000 1.130 157 H CB 1.427 31.149 29.762 -0.067 0.000 1.836 157 H HN 0.404 nan 8.280 nan 0.000 0.522 158 V N 1.615 121.364 119.914 -0.274 0.000 3.036 158 V HA 0.301 4.421 4.120 0.001 0.000 0.288 158 V C -1.510 174.529 176.094 -0.093 0.000 1.407 158 V CA -0.793 61.332 62.300 -0.292 0.000 0.983 158 V CB 1.992 33.725 31.823 -0.148 0.000 1.128 158 V HN 0.821 nan 8.190 nan 0.000 0.439 159 L N 6.255 127.433 121.223 -0.076 0.000 2.326 159 L HA 0.597 4.937 4.340 0.001 0.000 0.278 159 L C -0.678 176.181 176.870 -0.018 0.000 1.092 159 L CA -0.346 54.490 54.840 -0.007 0.000 0.810 159 L CB 1.251 43.315 42.059 0.009 0.000 1.153 159 L HN 0.470 nan 8.230 nan 0.000 0.439 160 L N 4.756 125.969 121.223 -0.017 0.000 2.401 160 L HA 0.552 4.892 4.340 0.001 0.000 0.266 160 L C -2.435 174.423 176.870 -0.019 0.000 0.991 160 L CA -1.932 52.900 54.840 -0.013 0.000 0.818 160 L CB 2.795 44.851 42.059 -0.006 0.000 1.321 160 L HN 0.355 nan 8.230 nan 0.000 0.413 161 P HA 0.169 nan 4.420 nan 0.000 0.284 161 P C -0.584 176.718 177.300 0.002 0.000 1.253 161 P CA -0.329 62.771 63.100 0.000 0.000 0.800 161 P CB 1.614 33.321 31.700 0.012 0.000 0.961 162 V N 4.239 124.150 119.914 -0.006 0.000 2.649 162 V HA 0.140 4.261 4.120 0.001 0.000 0.292 162 V C 0.843 176.953 176.094 0.027 0.000 1.055 162 V CA -0.332 61.968 62.300 0.001 0.000 1.023 162 V CB 0.769 32.586 31.823 -0.011 0.000 0.992 162 V HN 0.445 nan 8.190 nan 0.000 0.480 163 L N 4.653 125.906 121.223 0.050 0.000 2.317 163 L HA 0.448 4.788 4.340 0.001 0.000 0.281 163 L C 0.233 177.129 176.870 0.044 0.000 1.024 163 L CA -0.722 54.151 54.840 0.056 0.000 0.810 163 L CB 1.717 43.831 42.059 0.092 0.000 1.240 163 L HN 0.808 nan 8.230 nan 0.000 0.427 164 D N 3.906 124.322 120.400 0.027 0.000 2.443 164 D HA -0.052 4.588 4.640 0.001 0.000 0.239 164 D C 0.826 177.138 176.300 0.020 0.000 1.136 164 D CA -0.380 53.630 54.000 0.018 0.000 0.879 164 D CB 0.931 41.734 40.800 0.005 0.000 1.195 164 D HN 0.591 nan 8.370 nan 0.000 0.443 165 R N 2.177 122.689 120.500 0.021 0.000 2.091 165 R HA -0.152 4.188 4.340 0.001 0.000 0.238 165 R C 2.192 178.497 176.300 0.008 0.000 1.136 165 R CA 1.345 57.460 56.100 0.024 0.000 0.959 165 R CB -0.878 29.435 30.300 0.022 0.000 0.856 165 R HN 0.510 nan 8.270 nan 0.000 0.437 166 A N 1.182 123.999 122.820 -0.006 0.000 1.986 166 A HA -0.155 4.165 4.320 0.001 0.000 0.220 166 A C 2.114 179.666 177.584 -0.052 0.000 1.171 166 A CA 2.048 54.072 52.037 -0.021 0.000 0.640 166 A CB -0.846 18.142 19.000 -0.021 0.000 0.811 166 A HN 0.439 nan 8.150 nan 0.000 0.451 167 T N -1.993 112.520 114.554 -0.069 0.000 3.014 167 T HA -0.093 4.257 4.350 0.001 0.000 0.263 167 T C 1.769 176.333 174.700 -0.227 0.000 1.078 167 T CA 1.105 63.106 62.100 -0.164 0.000 1.135 167 T CB -0.478 68.315 68.868 -0.125 0.000 0.895 167 T HN 0.559 nan 8.240 nan 0.000 0.480 168 c N 2.260 120.836 118.600 -0.040 0.000 2.481 168 c HA 0.139 4.709 4.570 0.001 0.000 0.275 168 c C 1.495 175.656 174.090 0.117 0.000 1.419 168 c CA 0.018 56.403 56.329 0.094 0.000 1.773 168 c CB -1.335 41.258 42.510 0.139 0.000 1.862 168 c HN 0.386 nan 8.230 nan 0.000 0.530 169 N N 1.406 120.128 118.700 0.037 0.000 2.843 169 N HA 0.011 4.751 4.740 0.001 0.000 0.284 169 N C 1.322 176.851 175.510 0.031 0.000 1.274 169 N CA 0.986 54.065 53.050 0.048 0.000 1.045 169 N CB -0.170 38.330 38.487 0.022 0.000 1.370 169 N HN 0.755 nan 8.380 nan 0.000 0.525 170 T N -3.267 111.353 114.554 0.109 0.000 8.714 170 T HA -0.347 4.003 4.350 0.001 0.000 0.415 170 T C 0.942 175.727 174.700 0.141 0.000 1.441 170 T CA 1.915 64.099 62.100 0.140 0.000 2.469 170 T CB -0.805 68.185 68.868 0.204 0.000 2.994 170 T HN 0.451 nan 8.240 nan 0.000 1.288 171 H N -0.017 119.007 119.070 -0.076 0.000 4.634 171 H HA 0.465 5.020 4.556 -0.002 0.000 0.143 171 H C 1.488 176.679 175.328 -0.228 0.000 1.374 171 H CA 0.508 56.462 56.048 -0.156 0.000 1.270 171 H CB -0.087 29.634 29.762 -0.069 0.000 1.619 171 H HN 0.325 nan 8.280 nan 0.000 0.354 172 H N 1.204 120.371 119.070 0.162 0.000 2.503 172 H HA 0.114 4.671 4.556 0.002 0.000 0.296 172 H C -0.346 175.010 175.328 0.047 0.000 1.097 172 H CA -0.192 55.899 56.048 0.070 0.000 1.055 172 H CB -0.367 29.428 29.762 0.055 0.000 1.580 172 H HN 0.476 nan 8.280 nan 0.000 0.546 173 D N 1.504 121.980 120.400 0.127 0.000 3.350 173 D HA -0.186 4.455 4.640 0.001 0.000 0.192 173 D C 1.346 177.686 176.300 0.067 0.000 1.258 173 D CA 1.274 55.320 54.000 0.076 0.000 0.762 173 D CB -1.145 39.688 40.800 0.055 0.000 0.888 173 D HN 0.820 nan 8.370 nan 0.000 0.415 174 G N 1.572 110.408 108.800 0.061 0.000 2.296 174 G HA2 -0.254 3.706 3.960 0.001 0.000 0.282 174 G HA3 -0.254 3.706 3.960 0.001 0.000 0.282 174 G C 1.142 176.061 174.900 0.032 0.000 1.014 174 G CA 0.762 45.885 45.100 0.039 0.000 0.812 174 G HN 1.028 nan 8.290 nan 0.000 0.508 175 A N -0.761 122.087 122.820 0.047 0.000 2.169 175 A HA 0.487 4.807 4.320 0.001 0.000 0.212 175 A C 1.155 178.727 177.584 -0.020 0.000 1.153 175 A CA 0.570 52.613 52.037 0.010 0.000 0.756 175 A CB 0.123 19.131 19.000 0.013 0.000 0.813 175 A HN 0.524 nan 8.150 nan 0.000 0.471 176 I N 2.729 123.301 120.570 0.002 0.000 2.308 176 I HA 0.143 4.313 4.170 0.001 0.000 0.293 176 I C 1.076 177.188 176.117 -0.007 0.000 1.078 176 I CA 0.052 61.347 61.300 -0.008 0.000 1.292 176 I CB -0.653 37.359 38.000 0.021 0.000 1.423 176 I HN 0.273 nan 8.210 nan 0.000 0.493 177 T N 1.969 116.510 114.554 -0.022 0.000 2.814 177 T HA 0.209 4.560 4.350 0.001 0.000 0.284 177 T C 1.183 175.876 174.700 -0.011 0.000 0.998 177 T CA -0.467 61.621 62.100 -0.020 0.000 0.935 177 T CB 1.062 69.907 68.868 -0.038 0.000 1.167 177 T HN 0.688 nan 8.240 nan 0.000 0.545 178 E N -0.040 120.151 120.200 -0.015 0.000 2.338 178 E HA -0.135 4.216 4.350 0.001 0.000 0.197 178 E C 1.590 178.183 176.600 -0.011 0.000 1.007 178 E CA 0.483 56.877 56.400 -0.011 0.000 0.849 178 E CB -0.054 29.635 29.700 -0.018 0.000 0.774 178 E HN 0.524 nan 8.360 nan 0.000 0.506 179 R N 0.676 121.163 120.500 -0.022 0.000 2.334 179 R HA 0.280 4.620 4.340 0.001 0.000 0.220 179 R C 0.174 176.510 176.300 0.060 0.000 0.917 179 R CA 0.179 56.275 56.100 -0.006 0.000 1.073 179 R CB 0.181 30.448 30.300 -0.055 0.000 1.056 179 R HN 0.231 nan 8.270 nan 0.000 0.506 180 L N 1.012 122.257 121.223 0.037 0.000 2.333 180 L HA 0.617 4.958 4.340 0.001 0.000 0.263 180 L C -0.189 176.721 176.870 0.067 0.000 1.014 180 L CA -1.168 53.702 54.840 0.050 0.000 0.820 180 L CB 2.105 44.165 42.059 0.001 0.000 1.352 180 L HN -0.092 nan 8.230 nan 0.000 0.421 181 M N 0.105 119.771 119.600 0.110 0.000 2.631 181 M HA 0.803 5.283 4.480 0.001 0.000 0.288 181 M C -1.672 174.750 176.300 0.204 0.000 1.260 181 M CA -0.502 54.872 55.300 0.124 0.000 0.842 181 M CB 2.358 35.021 32.600 0.105 0.000 1.743 181 M HN 0.568 nan 8.290 nan 0.000 0.461 182 c N 1.038 119.749 118.600 0.185 0.000 2.779 182 c HA 1.040 5.611 4.570 0.001 0.000 0.314 182 c C 0.028 174.240 174.090 0.203 0.000 1.231 182 c CA -0.514 55.969 56.329 0.257 0.000 1.652 182 c CB 1.349 43.985 42.510 0.209 0.000 2.198 182 c HN 1.059 nan 8.230 nan 0.000 0.483 183 A N 0.392 123.371 122.820 0.266 0.000 2.479 183 A HA 0.743 5.063 4.320 0.001 0.000 0.296 183 A C -0.651 177.034 177.584 0.168 0.000 1.121 183 A CA -0.492 51.628 52.037 0.139 0.000 0.743 183 A CB 0.639 19.647 19.000 0.013 0.000 1.323 183 A HN 0.870 nan 8.150 nan 0.000 0.415 184 E N 0.409 120.673 120.200 0.107 0.000 2.418 184 E HA 0.236 4.587 4.350 0.001 0.000 0.261 184 E C 0.196 176.859 176.600 0.105 0.000 1.070 184 E CA 0.699 57.159 56.400 0.100 0.000 0.931 184 E CB 0.482 30.221 29.700 0.066 0.000 0.954 184 E HN 0.648 nan 8.360 nan 0.000 0.439 185 S N 0.520 116.271 115.700 0.086 0.000 2.846 185 S HA 0.031 4.502 4.470 0.001 0.000 0.249 185 S C 0.092 174.719 174.600 0.045 0.000 1.028 185 S CA -0.647 57.598 58.200 0.075 0.000 1.043 185 S CB -0.075 63.171 63.200 0.078 0.000 0.990 185 S HN 0.377 nan 8.310 nan 0.000 0.564 186 N N 2.673 121.393 118.700 0.034 0.000 2.402 186 N HA 0.277 5.017 4.740 0.001 0.000 0.259 186 N C 0.829 176.348 175.510 0.014 0.000 1.167 186 N CA 0.072 53.134 53.050 0.019 0.000 0.949 186 N CB -0.354 38.143 38.487 0.017 0.000 1.212 186 N HN 0.390 nan 8.380 nan 0.000 0.493 187 R N 0.524 121.030 120.500 0.010 0.000 3.928 187 R HA -0.243 4.097 4.340 0.001 0.000 0.417 187 R C -0.435 175.861 176.300 -0.005 0.000 0.647 187 R CA 1.404 57.502 56.100 -0.004 0.000 1.610 187 R CB -0.936 29.357 30.300 -0.012 0.000 2.164 187 R HN 0.575 nan 8.270 nan 0.000 0.406 188 R N 1.379 121.882 120.500 0.006 0.000 2.393 188 R HA 0.451 4.791 4.340 0.001 0.000 0.315 188 R C -0.918 175.403 176.300 0.036 0.000 0.952 188 R CA -0.719 55.384 56.100 0.005 0.000 0.842 188 R CB 1.939 32.234 30.300 -0.008 0.000 1.163 188 R HN 0.002 nan 8.270 nan 0.000 0.450 189 D N 0.555 120.982 120.400 0.046 0.000 2.653 189 D HA 0.116 4.757 4.640 0.001 0.000 0.258 189 D C -1.083 175.270 176.300 0.088 0.000 1.252 189 D CA -0.337 53.714 54.000 0.085 0.000 0.777 189 D CB 2.012 42.862 40.800 0.083 0.000 1.339 189 D HN 0.425 nan 8.370 nan 0.000 0.422 190 S N -0.176 115.599 115.700 0.124 0.000 2.585 190 S HA 0.738 5.208 4.470 0.001 0.000 0.277 190 S C -0.001 174.645 174.600 0.077 0.000 1.241 190 S CA -0.510 57.758 58.200 0.113 0.000 1.041 190 S CB 1.336 64.637 63.200 0.169 0.000 0.987 190 S HN 0.585 nan 8.310 nan 0.000 0.512 191 c N 1.447 120.092 118.600 0.075 0.000 3.301 191 c HA 0.581 5.152 4.570 0.001 0.000 0.367 191 c C -0.243 173.889 174.090 0.070 0.000 1.980 191 c CA -0.858 55.511 56.329 0.066 0.000 1.349 191 c CB 1.310 43.868 42.510 0.079 0.000 2.412 191 c HN 1.088 nan 8.230 nan 0.000 0.451 192 K N 0.310 120.748 120.400 0.064 0.000 2.511 192 K HA 0.344 4.664 4.320 0.001 0.000 0.280 192 K C 0.973 177.639 176.600 0.111 0.000 1.008 192 K CA 1.598 57.927 56.287 0.070 0.000 1.050 192 K CB -0.077 32.456 32.500 0.055 0.000 0.889 192 K HN 1.242 nan 8.250 nan 0.000 0.484 193 G N 3.739 112.619 108.800 0.132 0.000 2.254 193 G HA2 -0.197 3.763 3.960 0.001 0.000 0.225 193 G HA3 -0.197 3.763 3.960 0.001 0.000 0.225 193 G C 0.415 175.499 174.900 0.307 0.000 1.003 193 G CA 0.229 45.469 45.100 0.234 0.000 0.622 193 G HN 0.752 nan 8.290 nan 0.000 0.507 194 D N 1.197 121.717 120.400 0.199 0.000 2.360 194 D HA 0.198 4.839 4.640 0.001 0.000 0.210 194 D C 1.234 177.628 176.300 0.156 0.000 1.047 194 D CA 0.720 54.836 54.000 0.193 0.000 0.854 194 D CB 0.244 41.128 40.800 0.140 0.000 0.936 194 D HN 0.421 nan 8.370 nan 0.000 0.514 195 S N -0.236 115.531 115.700 0.112 0.000 2.558 195 S HA 0.311 4.782 4.470 0.001 0.000 0.291 195 S C 1.608 176.259 174.600 0.084 0.000 1.306 195 S CA 0.541 58.782 58.200 0.068 0.000 1.056 195 S CB 1.059 64.285 63.200 0.043 0.000 0.836 195 S HN 0.440 nan 8.310 nan 0.000 0.504 196 G N 1.576 110.416 108.800 0.067 0.000 2.199 196 G HA2 -0.176 3.784 3.960 0.001 0.000 0.254 196 G HA3 -0.176 3.784 3.960 0.001 0.000 0.254 196 G C 0.402 175.374 174.900 0.120 0.000 0.982 196 G CA -0.052 45.093 45.100 0.076 0.000 0.632 196 G HN 1.150 nan 8.290 nan 0.000 0.529 197 G N 0.385 109.276 108.800 0.152 0.000 2.588 197 G HA2 0.660 4.621 3.960 0.001 0.000 0.281 197 G HA3 0.660 4.621 3.960 0.001 0.000 0.281 197 G C -2.170 172.833 174.900 0.172 0.000 1.236 197 G CA -0.504 44.704 45.100 0.180 0.000 0.969 197 G HN 0.292 nan 8.290 nan 0.000 0.504 198 P HA 0.228 nan 4.420 nan 0.000 0.280 198 P C -0.958 176.400 177.300 0.097 0.000 1.244 198 P CA -0.402 62.771 63.100 0.122 0.000 0.784 198 P CB 1.767 33.550 31.700 0.139 0.000 0.913 199 L N 5.519 126.766 121.223 0.040 0.000 2.356 199 L HA 0.286 4.626 4.340 0.001 0.000 0.264 199 L C -0.910 175.927 176.870 -0.056 0.000 1.029 199 L CA -0.674 54.131 54.840 -0.057 0.000 0.897 199 L CB 0.843 42.779 42.059 -0.205 0.000 1.256 199 L HN 0.031 nan 8.230 nan 0.000 0.444 200 V N 3.411 123.303 119.914 -0.037 0.000 2.465 200 V HA 0.425 4.545 4.120 0.001 0.000 0.279 200 V C -0.206 175.872 176.094 -0.027 0.000 1.045 200 V CA -0.345 61.929 62.300 -0.043 0.000 0.938 200 V CB 1.138 32.938 31.823 -0.038 0.000 0.986 200 V HN 0.825 nan 8.190 nan 0.000 0.467 201 c N 4.188 122.772 118.600 -0.026 0.000 2.397 201 c HA 0.860 5.430 4.570 0.001 0.000 0.325 201 c C 0.788 174.872 174.090 -0.010 0.000 1.201 201 c CA -0.348 55.971 56.329 -0.018 0.000 1.377 201 c CB 0.160 42.656 42.510 -0.023 0.000 2.038 201 c HN 1.454 nan 8.230 nan 0.000 0.457 208 V N 0.928 120.823 119.914 -0.033 0.000 2.962 208 V HA 0.621 4.741 4.120 0.001 0.000 0.313 208 V C -0.475 175.598 176.094 -0.035 0.000 1.099 208 V CA -1.087 61.193 62.300 -0.034 0.000 0.971 208 V CB 2.333 34.145 31.823 -0.018 0.000 1.028 208 V HN 0.205 nan 8.190 nan 0.000 0.430 209 L N 2.802 124.020 121.223 -0.009 0.000 2.369 209 L HA 0.386 4.726 4.340 0.001 0.000 0.279 209 L C 1.050 177.967 176.870 0.079 0.000 1.108 209 L CA 0.961 55.808 54.840 0.012 0.000 0.852 209 L CB 0.322 42.411 42.059 0.050 0.000 1.169 209 L HN 0.702 nan 8.230 nan 0.000 0.452 210 E N 3.486 123.712 120.200 0.043 0.000 2.290 210 E HA 0.326 4.676 4.350 0.001 0.000 0.197 210 E C 0.488 177.135 176.600 0.080 0.000 0.948 210 E CA 0.661 57.098 56.400 0.062 0.000 0.895 210 E CB 0.857 30.568 29.700 0.019 0.000 0.865 210 E HN 0.764 nan 8.360 nan 0.000 0.486 211 G N -0.000 108.836 108.800 0.060 0.000 2.687 211 G HA2 0.501 4.461 3.960 0.001 0.000 0.291 211 G HA3 0.501 4.461 3.960 0.001 0.000 0.291 211 G C -1.464 173.514 174.900 0.130 0.000 1.420 211 G CA -0.435 44.730 45.100 0.109 0.000 0.796 211 G HN -0.075 nan 8.290 nan 0.000 0.485 212 V N 0.310 120.323 119.914 0.166 0.000 2.588 212 V HA 0.387 4.507 4.120 0.001 0.000 0.304 212 V C 0.176 176.387 176.094 0.195 0.000 1.042 212 V CA -0.722 61.667 62.300 0.149 0.000 0.877 212 V CB 1.742 33.600 31.823 0.058 0.000 0.996 212 V HN 0.644 nan 8.190 nan 0.000 0.425 213 V N 4.622 124.670 119.914 0.223 0.000 2.493 213 V HA 0.095 4.215 4.120 0.001 0.000 0.292 213 V C 1.139 177.201 176.094 -0.055 0.000 1.016 213 V CA 0.230 62.566 62.300 0.060 0.000 1.097 213 V CB 0.693 32.585 31.823 0.114 0.000 0.947 213 V HN 1.097 nan 8.190 nan 0.000 0.479 214 T N 2.067 116.520 114.554 -0.168 0.000 2.802 214 T HA 0.183 4.533 4.350 0.001 0.000 0.305 214 T C 0.654 175.315 174.700 -0.065 0.000 1.053 214 T CA -0.055 61.977 62.100 -0.114 0.000 1.058 214 T CB 0.917 69.701 68.868 -0.140 0.000 0.988 214 T HN 0.893 nan 8.240 nan 0.000 0.539 215 S N -0.194 115.501 115.700 -0.009 0.000 2.560 215 S HA 0.526 4.997 4.470 0.001 0.000 0.227 215 S C 0.423 175.060 174.600 0.062 0.000 1.280 215 S CA -0.713 57.510 58.200 0.038 0.000 1.260 215 S CB -0.369 62.872 63.200 0.069 0.000 1.002 215 S HN 1.163 nan 8.310 nan 0.000 0.509 216 G N 0.205 109.010 108.800 0.008 0.000 2.473 216 G HA2 0.541 4.501 3.960 0.001 0.000 0.321 216 G HA3 0.541 4.501 3.960 0.001 0.000 0.321 216 G C -0.631 174.253 174.900 -0.026 0.000 1.200 216 G CA -0.780 44.312 45.100 -0.015 0.000 0.963 216 G HN 0.318 nan 8.290 nan 0.000 0.483 217 S N 0.128 115.809 115.700 -0.032 0.000 2.515 217 S HA 0.300 4.771 4.470 0.001 0.000 0.285 217 S C 0.399 174.989 174.600 -0.017 0.000 1.265 217 S CA 0.174 58.360 58.200 -0.025 0.000 1.079 217 S CB 0.173 63.355 63.200 -0.030 0.000 0.877 217 S HN 0.600 nan 8.310 nan 0.000 0.493 218 R N 2.587 123.080 120.500 -0.012 0.000 2.643 218 R HA 0.460 4.800 4.340 0.001 0.000 0.269 218 R C -1.313 174.983 176.300 -0.007 0.000 1.037 218 R CA -0.590 55.512 56.100 0.003 0.000 0.894 218 R CB 1.224 31.530 30.300 0.010 0.000 1.238 218 R HN 0.476 nan 8.270 nan 0.000 0.459 219 V N 3.547 123.453 119.914 -0.014 0.000 2.775 219 V HA 0.349 4.469 4.120 0.001 0.000 0.299 219 V C -0.457 175.637 176.094 -0.001 0.000 1.062 219 V CA -0.101 62.174 62.300 -0.041 0.000 1.063 219 V CB 0.874 32.658 31.823 -0.065 0.000 0.994 219 V HN 0.822 nan 8.190 nan 0.000 0.483 220 c N 4.757 123.370 118.600 0.022 0.000 2.376 220 c HA 0.794 5.365 4.570 0.001 0.000 0.335 220 c C 1.294 175.478 174.090 0.156 0.000 1.229 220 c CA 0.090 56.473 56.329 0.091 0.000 1.867 220 c CB 0.201 42.780 42.510 0.115 0.000 2.319 220 c HN 1.484 nan 8.230 nan 0.000 0.515 221 G N 2.505 111.368 108.800 0.104 0.000 2.179 221 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 221 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 221 G C 0.008 174.944 174.900 0.060 0.000 0.977 221 G CA 0.571 45.723 45.100 0.086 0.000 0.641 221 G HN 0.758 nan 8.290 nan 0.000 0.533 222 N N 0.355 119.079 118.700 0.040 0.000 2.620 222 N HA 0.355 5.095 4.740 0.001 0.000 0.307 222 N C 1.478 176.967 175.510 -0.036 0.000 1.316 222 N CA 0.128 53.177 53.050 -0.002 0.000 0.931 222 N CB 0.100 38.573 38.487 -0.024 0.000 1.116 222 N HN 0.183 nan 8.380 nan 0.000 0.573 223 K N -1.543 118.716 120.400 -0.235 0.000 2.947 223 K HA -0.210 4.110 4.320 0.001 0.000 0.279 223 K C -0.573 175.728 176.600 -0.499 0.000 1.052 223 K CA 1.317 57.331 56.287 -0.454 0.000 0.838 223 K CB -0.424 31.905 32.500 -0.285 0.000 1.230 223 K HN 0.345 nan 8.250 nan 0.000 0.436 224 K N -0.280 119.931 120.400 -0.315 0.000 2.753 224 K HA 0.285 4.605 4.320 0.001 0.000 0.185 224 K C -2.814 173.764 176.600 -0.037 0.000 1.071 224 K CA -2.180 53.923 56.287 -0.305 0.000 0.999 224 K CB 1.424 33.819 32.500 -0.174 0.000 1.244 224 K HN -0.129 nan 8.250 nan 0.000 0.594 225 P HA 0.000 nan 4.420 nan 0.000 0.270 225 P C 0.482 177.938 177.300 0.260 0.000 1.223 225 P CA -0.090 63.130 63.100 0.199 0.000 0.785 225 P CB 0.673 32.532 31.700 0.265 0.000 0.923 226 G N 1.655 110.578 108.800 0.204 0.000 2.406 226 G HA2 0.392 4.353 3.960 0.001 0.000 0.251 226 G HA3 0.392 4.353 3.960 0.001 0.000 0.251 226 G C -0.462 174.426 174.900 -0.019 0.000 1.271 226 G CA -0.373 44.774 45.100 0.078 0.000 0.859 226 G HN 0.374 nan 8.290 nan 0.000 0.540 227 I N 1.363 121.714 120.570 -0.365 0.000 2.377 227 I HA 0.383 4.553 4.170 0.001 0.000 0.293 227 I C -0.963 174.796 176.117 -0.596 0.000 0.987 227 I CA -0.664 60.454 61.300 -0.303 0.000 1.185 227 I CB 1.602 39.422 38.000 -0.300 0.000 1.341 227 I HN 0.375 nan 8.210 nan 0.000 0.455 228 Y N 2.532 122.827 120.300 -0.008 0.000 2.492 228 Y HA 0.377 4.927 4.550 0.000 0.000 0.346 228 Y C 0.170 176.073 175.900 0.005 0.000 0.997 228 Y CA -1.010 57.092 58.100 0.004 0.000 1.025 228 Y CB 1.995 40.468 38.460 0.023 0.000 1.263 228 Y HN 0.366 nan 8.280 nan 0.000 0.454 229 T N 4.153 118.779 114.554 0.121 0.000 2.794 229 T HA 0.284 4.634 4.350 0.001 0.000 0.296 229 T C 0.143 174.939 174.700 0.160 0.000 0.949 229 T CA -0.743 61.415 62.100 0.097 0.000 1.101 229 T CB 0.088 68.947 68.868 -0.015 0.000 0.905 229 T HN 0.331 nan 8.240 nan 0.000 0.516 230 R N 2.665 123.284 120.500 0.198 0.000 2.316 230 R HA 0.137 4.478 4.340 0.001 0.000 0.314 230 R C 1.653 178.121 176.300 0.281 0.000 1.069 230 R CA -0.215 56.001 56.100 0.193 0.000 0.959 230 R CB 0.663 31.046 30.300 0.139 0.000 0.987 230 R HN 0.612 nan 8.270 nan 0.000 0.446 231 V N 1.034 121.088 119.914 0.233 0.000 2.667 231 V HA -0.110 4.010 4.120 0.001 0.000 0.252 231 V C 1.992 178.278 176.094 0.320 0.000 1.065 231 V CA 1.737 64.188 62.300 0.251 0.000 1.083 231 V CB -0.480 31.428 31.823 0.142 0.000 0.692 231 V HN 0.773 nan 8.190 nan 0.000 0.468 232 A N 0.752 123.746 122.820 0.290 0.000 1.940 232 A HA -0.155 4.166 4.320 0.001 0.000 0.219 232 A C 2.397 180.091 177.584 0.183 0.000 1.176 232 A CA 2.292 54.490 52.037 0.268 0.000 0.631 232 A CB -1.031 18.069 19.000 0.167 0.000 0.814 232 A HN 0.601 nan 8.150 nan 0.000 0.446 233 S N -1.850 113.909 115.700 0.098 0.000 2.507 233 S HA -0.058 4.413 4.470 0.001 0.000 0.235 233 S C 0.610 175.047 174.600 -0.271 0.000 0.988 233 S CA 0.883 59.008 58.200 -0.124 0.000 0.944 233 S CB -0.372 62.665 63.200 -0.273 0.000 0.762 233 S HN 0.712 nan 8.310 nan 0.000 0.526 234 Y N -0.221 120.166 120.300 0.146 0.000 2.660 234 Y HA 0.490 5.040 4.550 0.000 0.000 0.254 234 Y C 1.742 177.762 175.900 0.199 0.000 1.176 234 Y CA -0.449 57.772 58.100 0.203 0.000 1.195 234 Y CB -0.326 38.276 38.460 0.236 0.000 1.190 234 Y HN 0.189 nan 8.280 nan 0.000 0.535 235 A N 0.605 123.616 122.820 0.319 0.000 1.986 235 A HA -0.218 4.102 4.320 0.001 0.000 0.220 235 A C 2.383 180.139 177.584 0.286 0.000 1.171 235 A CA 2.145 54.428 52.037 0.411 0.000 0.640 235 A CB -0.733 18.556 19.000 0.483 0.000 0.811 235 A HN 0.444 nan 8.150 nan 0.000 0.451 236 A N -1.710 121.243 122.820 0.221 0.000 1.897 236 A HA -0.081 4.239 4.320 0.001 0.000 0.215 236 A C 1.958 179.634 177.584 0.153 0.000 1.181 236 A CA 1.484 53.616 52.037 0.160 0.000 0.620 236 A CB -0.820 18.259 19.000 0.132 0.000 0.821 236 A HN 0.887 nan 8.150 nan 0.000 0.443 237 W N 0.935 122.271 121.300 0.059 0.000 2.358 237 W HA -0.131 4.529 4.660 0.001 0.000 0.303 237 W C 1.685 178.149 176.519 -0.091 0.000 1.208 237 W CA 1.741 59.084 57.345 -0.003 0.000 1.274 237 W CB -0.277 29.239 29.460 0.093 0.000 1.138 237 W HN 0.290 nan 8.180 nan 0.000 0.515 238 I N 0.400 120.769 120.570 -0.336 0.000 2.163 238 I HA -0.294 3.876 4.170 0.001 0.000 0.240 238 I C 2.227 178.064 176.117 -0.467 0.000 1.081 238 I CA 1.796 62.695 61.300 -0.667 0.000 1.353 238 I CB -0.894 36.721 38.000 -0.642 0.000 1.054 238 I HN -0.146 nan 8.210 nan 0.000 0.407 239 D N 0.747 121.053 120.400 -0.156 0.000 2.149 239 D HA -0.208 4.432 4.640 0.001 0.000 0.194 239 D C 2.352 178.544 176.300 -0.180 0.000 1.001 239 D CA 2.025 55.980 54.000 -0.075 0.000 0.849 239 D CB -0.172 40.657 40.800 0.049 0.000 0.939 239 D HN 0.337 nan 8.370 nan 0.000 0.449 240 S N -0.360 115.217 115.700 -0.206 0.000 2.406 240 S HA -0.073 4.397 4.470 0.001 0.000 0.228 240 S C 2.104 176.512 174.600 -0.321 0.000 1.020 240 S CA 0.797 58.877 58.200 -0.199 0.000 0.965 240 S CB -0.190 62.939 63.200 -0.118 0.000 0.798 240 S HN 0.078 nan 8.310 nan 0.000 0.488 241 V N 1.220 120.796 119.914 -0.564 0.000 2.591 241 V HA 0.073 4.194 4.120 0.001 0.000 0.249 241 V C 2.113 177.744 176.094 -0.772 0.000 1.053 241 V CA 1.083 62.969 62.300 -0.689 0.000 1.068 241 V CB -0.566 30.617 31.823 -1.066 0.000 0.689 241 V HN 0.395 nan 8.190 nan 0.000 0.462 242 L N 0.051 120.804 121.223 -0.782 0.000 2.591 242 L HA 0.335 4.675 4.340 0.001 0.000 0.228 242 L C 1.382 178.084 176.870 -0.279 0.000 1.133 242 L CA 0.403 54.805 54.840 -0.731 0.000 0.880 242 L CB -1.246 40.421 42.059 -0.654 0.000 1.033 242 L HN 0.257 nan 8.230 nan 0.000 0.450 243 A N 0.000 122.691 122.820 -0.215 0.000 2.254 243 A HA 0.000 4.320 4.320 0.001 0.000 0.244 243 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 243 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486