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 2o4c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILADENIP VVDAFFADQG SIRRLPGRAI DRAALAEVDV LLVRSVTEVS DATA SEQUENCE RAALAGSPVR FVGTcTIGTD HLDLDYFAEA GIAWSSAPGc NARGVVDYVL DATA SEQUENCE GCLLAMAEVR GADLAERTYG VVGAGQVGGR LVEVLRGLGW KVLVCDPPRQ DATA SEQUENCE AREPDGEFVS LERLLAEADV ISLHTPLNRD GEHPTRHLLD EPRLAALRPG DATA SEQUENCE TWLVNASRGA VVDNQALRRL LEGGADLEVA LDVWEGEPQA DPELAARCLI DATA SEQUENCE ATPHIAGYSL EGKLRGTAQI YQAYCAWRGI AERVSLQDVL PETWLAGLQL DATA SEQUENCE NPGCDPAWAL ATLCRAVYDP RSDDAAFRRS LTGDSATRRA AFDALRKHYP DATA SEQUENCE PRREITGLRV ATGGQAELQR VVRALGAQLV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.365 176.300 0.109 0.000 1.140 1 M CA 0.000 55.395 55.300 0.158 0.000 0.988 1 M CB 0.000 32.750 32.600 0.250 0.000 1.302 2 R N 0.927 121.483 120.500 0.094 0.000 2.388 2 R HA 0.736 5.077 4.340 0.000 0.000 0.314 2 R C -1.056 175.260 176.300 0.027 0.000 0.959 2 R CA -0.654 55.479 56.100 0.055 0.000 0.851 2 R CB 1.153 31.482 30.300 0.048 0.000 1.168 2 R HN 0.417 nan 8.270 nan 0.000 0.472 3 I N 3.718 124.282 120.570 -0.010 0.000 2.353 3 I HA 0.244 4.414 4.170 0.000 0.000 0.293 3 I C -0.480 175.596 176.117 -0.068 0.000 0.992 3 I CA -0.607 60.643 61.300 -0.084 0.000 1.268 3 I CB 1.336 39.221 38.000 -0.192 0.000 1.387 3 I HN 0.374 nan 8.210 nan 0.000 0.478 4 L N 6.934 128.113 121.223 -0.073 0.000 2.346 4 L HA 0.958 5.298 4.340 0.000 0.000 0.276 4 L C -0.710 176.112 176.870 -0.080 0.000 1.006 4 L CA -0.175 54.632 54.840 -0.056 0.000 0.817 4 L CB 1.538 43.581 42.059 -0.027 0.000 1.272 4 L HN 0.703 nan 8.230 nan 0.000 0.421 5 A N 3.051 125.832 122.820 -0.066 0.000 2.449 5 A HA 0.465 4.785 4.320 0.000 0.000 0.302 5 A C -1.241 176.321 177.584 -0.036 0.000 1.048 5 A CA -0.677 51.321 52.037 -0.065 0.000 0.708 5 A CB 0.985 19.931 19.000 -0.089 0.000 1.274 5 A HN 0.730 nan 8.150 nan 0.000 0.410 6 D N 1.676 122.059 120.400 -0.029 0.000 2.531 6 D HA -0.067 4.573 4.640 0.000 0.000 0.239 6 D C 1.337 177.624 176.300 -0.022 0.000 1.144 6 D CA 0.683 54.670 54.000 -0.021 0.000 0.869 6 D CB 0.816 41.602 40.800 -0.022 0.000 1.160 6 D HN 0.681 nan 8.370 nan 0.000 0.484 7 E N 2.697 122.888 120.200 -0.016 0.000 2.401 7 E HA -0.217 4.133 4.350 0.000 0.000 0.199 7 E C 0.571 177.163 176.600 -0.014 0.000 1.023 7 E CA 0.671 57.064 56.400 -0.011 0.000 0.859 7 E CB -0.053 29.644 29.700 -0.005 0.000 0.780 7 E HN 0.286 nan 8.360 nan 0.000 0.523 8 N N 0.684 119.370 118.700 -0.022 0.000 2.422 8 N HA 0.129 4.869 4.740 0.000 0.000 0.181 8 N C 0.192 175.680 175.510 -0.038 0.000 1.080 8 N CA 0.268 53.298 53.050 -0.033 0.000 0.893 8 N CB 0.170 38.631 38.487 -0.044 0.000 0.973 8 N HN 0.251 nan 8.380 nan 0.000 0.456 9 I N 3.557 124.108 120.570 -0.030 0.000 2.505 9 I HA 0.065 4.235 4.170 0.000 0.000 0.287 9 I C -1.826 174.288 176.117 -0.004 0.000 1.104 9 I CA -1.299 59.985 61.300 -0.025 0.000 1.387 9 I CB 0.454 38.441 38.000 -0.023 0.000 1.404 9 I HN -0.112 nan 8.210 nan 0.000 0.528 10 P HA 0.090 nan 4.420 nan 0.000 0.279 10 P C 0.293 177.637 177.300 0.075 0.000 1.252 10 P CA -0.145 62.968 63.100 0.022 0.000 0.811 10 P CB 1.330 33.032 31.700 0.002 0.000 1.035 11 V N -1.668 118.305 119.914 0.098 0.000 4.448 11 V HA -0.240 3.880 4.120 0.000 0.000 0.248 11 V C 0.940 177.199 176.094 0.275 0.000 0.492 11 V CA 1.396 63.799 62.300 0.172 0.000 0.835 11 V CB -2.948 29.015 31.823 0.233 0.000 0.834 11 V HN 0.267 nan 8.190 nan 0.000 1.243 12 V N -0.507 119.531 119.914 0.207 0.000 2.407 12 V HA -0.181 3.939 4.120 0.000 0.000 0.248 12 V C 2.545 178.812 176.094 0.289 0.000 1.055 12 V CA 2.523 64.994 62.300 0.285 0.000 1.049 12 V CB -0.524 31.368 31.823 0.115 0.000 0.662 12 V HN 0.837 nan 8.190 nan 0.000 0.455 13 D N 0.619 121.106 120.400 0.145 0.000 2.097 13 D HA -0.171 4.470 4.640 0.000 0.000 0.195 13 D C 2.261 178.570 176.300 0.014 0.000 0.989 13 D CA 1.727 55.776 54.000 0.082 0.000 0.827 13 D CB -0.073 40.748 40.800 0.035 0.000 0.966 13 D HN 0.457 nan 8.370 nan 0.000 0.456 14 A N 0.524 123.316 122.820 -0.047 0.000 1.940 14 A HA -0.175 4.145 4.320 0.000 0.000 0.219 14 A C 1.938 179.232 177.584 -0.483 0.000 1.176 14 A CA 1.273 53.153 52.037 -0.263 0.000 0.631 14 A CB -0.853 17.941 19.000 -0.343 0.000 0.814 14 A HN 0.161 nan 8.150 nan 0.000 0.446 15 F N -2.922 116.864 119.950 -0.273 0.000 2.473 15 F HA 0.191 4.718 4.527 0.000 0.000 0.294 15 F C 1.450 176.804 175.800 -0.744 0.000 1.103 15 F CA 0.729 58.316 58.000 -0.688 0.000 1.442 15 F CB 0.106 38.669 39.000 -0.729 0.000 1.097 15 F HN 0.199 nan 8.300 nan 0.000 0.547 16 F N -1.757 118.196 119.950 0.005 0.000 2.784 16 F HA 0.364 4.891 4.527 0.000 0.000 0.323 16 F C 2.027 177.821 175.800 -0.009 0.000 1.085 16 F CA 0.266 58.262 58.000 -0.006 0.000 1.196 16 F CB -0.591 38.382 39.000 -0.045 0.000 1.053 16 F HN -0.141 nan 8.300 nan 0.000 0.578 17 A N 0.117 123.002 122.820 0.107 0.000 1.948 17 A HA -0.305 4.015 4.320 0.000 0.000 0.220 17 A C 1.768 179.387 177.584 0.058 0.000 1.177 17 A CA 2.481 54.557 52.037 0.065 0.000 0.636 17 A CB -0.836 18.174 19.000 0.017 0.000 0.815 17 A HN 0.330 nan 8.150 nan 0.000 0.449 18 D N -1.380 119.047 120.400 0.044 0.000 2.371 18 D HA -0.044 4.597 4.640 0.000 0.000 0.221 18 D C 1.751 178.108 176.300 0.095 0.000 0.986 18 D CA 0.606 54.637 54.000 0.051 0.000 0.899 18 D CB 0.091 40.910 40.800 0.032 0.000 0.902 18 D HN 0.354 nan 8.370 nan 0.000 0.530 19 Q N -0.750 119.132 119.800 0.137 0.000 2.319 19 Q HA 0.328 4.668 4.340 0.000 0.000 0.209 19 Q C 1.054 177.146 176.000 0.153 0.000 0.884 19 Q CA 0.498 56.414 55.803 0.188 0.000 0.938 19 Q CB 1.539 30.443 28.738 0.276 0.000 1.098 19 Q HN 0.259 nan 8.270 nan 0.000 0.517 20 G N 0.739 109.606 108.800 0.113 0.000 2.240 20 G HA2 -0.130 3.830 3.960 0.000 0.000 0.199 20 G HA3 -0.130 3.830 3.960 0.000 0.000 0.199 20 G C -0.937 174.004 174.900 0.069 0.000 1.342 20 G CA -0.304 44.847 45.100 0.085 0.000 1.145 20 G HN 0.233 nan 8.290 nan 0.000 0.477 21 S N -0.317 115.416 115.700 0.055 0.000 2.584 21 S HA 0.725 5.195 4.470 0.000 0.000 0.273 21 S C -0.063 174.554 174.600 0.028 0.000 1.311 21 S CA -0.291 57.932 58.200 0.039 0.000 1.034 21 S CB 1.144 64.363 63.200 0.032 0.000 0.939 21 S HN 0.900 nan 8.310 nan 0.000 0.513 22 I N 2.511 123.093 120.570 0.020 0.000 2.468 22 I HA 0.433 4.603 4.170 0.000 0.000 0.285 22 I C -0.292 175.825 176.117 -0.001 0.000 1.039 22 I CA -0.788 60.514 61.300 0.003 0.000 1.074 22 I CB 1.498 39.507 38.000 0.015 0.000 1.228 22 I HN 0.480 nan 8.210 nan 0.000 0.436 23 R N 5.706 126.199 120.500 -0.011 0.000 2.732 23 R HA 0.706 5.046 4.340 0.000 0.000 0.278 23 R C -0.550 175.741 176.300 -0.015 0.000 0.976 23 R CA -0.907 55.189 56.100 -0.007 0.000 0.963 23 R CB 2.034 32.332 30.300 -0.003 0.000 1.150 23 R HN 0.587 nan 8.270 nan 0.000 0.478 24 R N 1.011 121.506 120.500 -0.008 0.000 2.854 24 R HA 0.715 5.055 4.340 0.000 0.000 0.271 24 R C -0.599 175.698 176.300 -0.005 0.000 0.996 24 R CA -0.858 55.236 56.100 -0.010 0.000 0.961 24 R CB 1.942 32.239 30.300 -0.006 0.000 1.182 24 R HN 0.342 nan 8.270 nan 0.000 0.479 25 L N 1.376 122.595 121.223 -0.006 0.000 2.518 25 L HA 0.444 4.784 4.340 0.000 0.000 0.257 25 L C -2.560 174.309 176.870 -0.003 0.000 0.980 25 L CA -2.362 52.477 54.840 -0.002 0.000 0.837 25 L CB 3.101 45.159 42.059 -0.001 0.000 1.410 25 L HN 0.350 nan 8.230 nan 0.000 0.410 26 P HA 0.027 nan 4.420 nan 0.000 0.267 26 P C 0.497 177.795 177.300 -0.002 0.000 1.200 26 P CA 0.107 63.206 63.100 -0.001 0.000 0.772 26 P CB 0.758 32.460 31.700 0.003 0.000 0.855 27 G N 3.546 112.343 108.800 -0.006 0.000 2.514 27 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 27 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 27 G C 1.237 176.137 174.900 -0.001 0.000 1.198 27 G CA 0.498 45.593 45.100 -0.007 0.000 0.780 27 G HN 0.620 nan 8.290 nan 0.000 0.565 28 R N 0.559 121.058 120.500 -0.001 0.000 2.237 28 R HA 0.273 4.613 4.340 0.000 0.000 0.219 28 R C 2.200 178.502 176.300 0.004 0.000 1.080 28 R CA 1.096 57.197 56.100 0.002 0.000 0.995 28 R CB -0.375 29.925 30.300 0.000 0.000 0.875 28 R HN 0.281 nan 8.270 nan 0.000 0.462 29 A N 1.548 124.370 122.820 0.004 0.000 2.278 29 A HA 0.246 4.566 4.320 0.000 0.000 0.212 29 A C 0.791 178.379 177.584 0.006 0.000 1.213 29 A CA -0.224 51.816 52.037 0.005 0.000 0.840 29 A CB -0.040 18.963 19.000 0.005 0.000 0.866 29 A HN 0.181 nan 8.150 nan 0.000 0.489 30 I N 1.949 122.524 120.570 0.008 0.000 2.312 30 I HA 0.312 4.482 4.170 0.000 0.000 0.291 30 I C -0.518 175.608 176.117 0.015 0.000 1.031 30 I CA -0.495 60.812 61.300 0.011 0.000 1.293 30 I CB 0.872 38.880 38.000 0.013 0.000 1.403 30 I HN 0.395 nan 8.210 nan 0.000 0.484 31 D N 4.489 124.897 120.400 0.014 0.000 2.798 31 D HA 0.259 4.899 4.640 0.000 0.000 0.308 31 D C 0.716 177.026 176.300 0.017 0.000 1.187 31 D CA -0.832 53.176 54.000 0.014 0.000 1.033 31 D CB 0.533 41.338 40.800 0.008 0.000 1.445 31 D HN 0.087 nan 8.370 nan 0.000 0.550 32 R N 0.238 120.747 120.500 0.015 0.000 2.096 32 R HA 0.070 4.410 4.340 0.000 0.000 0.235 32 R C 1.792 178.103 176.300 0.018 0.000 1.127 32 R CA 2.253 58.364 56.100 0.019 0.000 0.968 32 R CB -1.227 29.081 30.300 0.014 0.000 0.861 32 R HN 0.505 nan 8.270 nan 0.000 0.440 33 A N 0.435 123.263 122.820 0.013 0.000 1.865 33 A HA -0.075 4.245 4.320 0.000 0.000 0.217 33 A C 2.378 179.970 177.584 0.014 0.000 1.191 33 A CA 2.017 54.061 52.037 0.012 0.000 0.623 33 A CB -1.271 17.735 19.000 0.009 0.000 0.826 33 A HN 0.476 nan 8.150 nan 0.000 0.444 34 A N -1.082 121.746 122.820 0.013 0.000 2.125 34 A HA 0.116 4.436 4.320 0.000 0.000 0.219 34 A C 1.823 179.415 177.584 0.015 0.000 1.156 34 A CA 1.256 53.300 52.037 0.012 0.000 0.671 34 A CB -0.447 18.559 19.000 0.010 0.000 0.794 34 A HN 0.465 nan 8.150 nan 0.000 0.459 35 L N -1.279 119.955 121.223 0.019 0.000 2.628 35 L HA 0.166 4.506 4.340 0.000 0.000 0.229 35 L C 2.469 179.356 176.870 0.027 0.000 1.137 35 L CA 0.348 55.201 54.840 0.023 0.000 0.909 35 L CB -0.004 42.072 42.059 0.029 0.000 1.137 35 L HN 0.370 nan 8.230 nan 0.000 0.470 36 A N 0.122 122.957 122.820 0.025 0.000 1.972 36 A HA -0.129 4.191 4.320 0.000 0.000 0.219 36 A C 1.737 179.338 177.584 0.030 0.000 1.169 36 A CA 1.313 53.367 52.037 0.028 0.000 0.635 36 A CB -0.079 18.935 19.000 0.023 0.000 0.810 36 A HN 0.390 nan 8.150 nan 0.000 0.446 37 E N -0.323 119.893 120.200 0.027 0.000 2.496 37 E HA 0.268 4.618 4.350 0.000 0.000 0.202 37 E C -1.054 175.565 176.600 0.031 0.000 1.021 37 E CA -0.021 56.396 56.400 0.028 0.000 1.015 37 E CB 0.595 30.309 29.700 0.023 0.000 1.102 37 E HN 0.263 nan 8.360 nan 0.000 0.452 38 V N 1.745 121.679 119.914 0.033 0.000 2.487 38 V HA 0.137 4.257 4.120 0.000 0.000 0.298 38 V C 0.304 176.428 176.094 0.049 0.000 1.028 38 V CA -0.554 61.765 62.300 0.032 0.000 0.860 38 V CB 1.991 33.824 31.823 0.017 0.000 0.991 38 V HN 0.013 nan 8.190 nan 0.000 0.427 39 D N 2.527 122.969 120.400 0.070 0.000 2.369 39 D HA 0.094 4.734 4.640 0.000 0.000 0.231 39 D C 0.439 176.810 176.300 0.119 0.000 0.967 39 D CA 0.902 54.971 54.000 0.116 0.000 0.905 39 D CB 0.661 41.562 40.800 0.169 0.000 1.044 39 D HN 0.348 nan 8.370 nan 0.000 0.487 40 V N 2.318 122.290 119.914 0.097 0.000 2.370 40 V HA 0.309 4.429 4.120 0.000 0.000 0.283 40 V C -0.568 175.518 176.094 -0.013 0.000 1.023 40 V CA -0.831 61.517 62.300 0.081 0.000 0.857 40 V CB 1.913 33.767 31.823 0.052 0.000 0.985 40 V HN -0.010 nan 8.190 nan 0.000 0.443 41 L N 7.198 128.414 121.223 -0.011 0.000 2.313 41 L HA 0.663 5.003 4.340 0.000 0.000 0.283 41 L C -0.805 176.031 176.870 -0.057 0.000 1.013 41 L CA -0.010 54.799 54.840 -0.051 0.000 0.816 41 L CB 1.340 43.365 42.059 -0.056 0.000 1.236 41 L HN 0.543 nan 8.230 nan 0.000 0.419 42 L N 6.698 127.875 121.223 -0.076 0.000 2.325 42 L HA 0.772 5.112 4.340 0.000 0.000 0.281 42 L C -0.430 176.425 176.870 -0.025 0.000 1.004 42 L CA -0.890 53.914 54.840 -0.060 0.000 0.823 42 L CB 1.653 43.636 42.059 -0.127 0.000 1.236 42 L HN 0.527 nan 8.230 nan 0.000 0.415 43 V N 0.549 120.473 119.914 0.017 0.000 3.155 43 V HA 0.760 4.880 4.120 0.000 0.000 0.313 43 V C -0.588 175.534 176.094 0.048 0.000 1.162 43 V CA -0.900 61.428 62.300 0.045 0.000 1.048 43 V CB 2.358 34.244 31.823 0.105 0.000 1.092 43 V HN 0.717 nan 8.190 nan 0.000 0.447 44 R N -0.040 120.459 120.500 -0.001 0.000 2.943 44 R HA 0.635 4.975 4.340 0.000 0.000 0.246 44 R C 1.536 177.653 176.300 -0.305 0.000 1.201 44 R CA 0.120 56.163 56.100 -0.095 0.000 1.056 44 R CB 1.661 31.907 30.300 -0.090 0.000 1.243 44 R HN 1.019 nan 8.270 nan 0.000 0.498 45 S N -0.859 114.549 115.700 -0.488 0.000 2.447 45 S HA -0.112 4.358 4.470 0.000 0.000 0.233 45 S C 1.644 176.023 174.600 -0.369 0.000 1.006 45 S CA 1.057 58.766 58.200 -0.818 0.000 0.957 45 S CB -0.621 62.303 63.200 -0.460 0.000 0.773 45 S HN 0.442 nan 8.310 nan 0.000 0.507 46 V N -0.268 119.534 119.914 -0.187 0.000 3.141 46 V HA 0.155 4.275 4.120 0.000 0.000 0.265 46 V C 1.040 177.116 176.094 -0.029 0.000 1.126 46 V CA 1.008 63.260 62.300 -0.080 0.000 1.141 46 V CB -1.586 30.205 31.823 -0.052 0.000 0.743 46 V HN 0.627 nan 8.190 nan 0.000 0.492 47 T N 0.546 115.098 114.554 -0.003 0.000 2.792 47 T HA 0.352 4.702 4.350 0.000 0.000 0.280 47 T C -0.369 174.407 174.700 0.128 0.000 0.990 47 T CA -0.578 61.555 62.100 0.054 0.000 0.960 47 T CB 1.475 70.372 68.868 0.048 0.000 0.939 47 T HN 0.384 nan 8.240 nan 0.000 0.439 48 E N 3.459 123.709 120.200 0.083 0.000 2.257 48 E HA 0.201 4.551 4.350 0.000 0.000 0.278 48 E C -0.141 176.498 176.600 0.064 0.000 1.049 48 E CA -0.094 56.349 56.400 0.072 0.000 0.876 48 E CB 1.363 31.078 29.700 0.024 0.000 1.035 48 E HN 0.550 nan 8.360 nan 0.000 0.419 49 V N 3.800 123.753 119.914 0.064 0.000 2.169 49 V HA 0.047 4.167 4.120 0.000 0.000 0.271 49 V C 0.638 176.789 176.094 0.095 0.000 1.372 49 V CA -0.380 61.990 62.300 0.117 0.000 1.348 49 V CB -0.455 31.488 31.823 0.201 0.000 1.379 49 V HN 0.506 nan 8.190 nan 0.000 0.491 50 S N 1.750 117.463 115.700 0.022 0.000 2.707 50 S HA 0.444 4.914 4.470 0.000 0.000 0.276 50 S C 1.171 175.698 174.600 -0.122 0.000 1.179 50 S CA -0.581 57.574 58.200 -0.075 0.000 0.992 50 S CB 1.672 64.814 63.200 -0.098 0.000 1.030 50 S HN 0.480 nan 8.310 nan 0.000 0.554 51 R N 0.019 120.291 120.500 -0.380 0.000 2.081 51 R HA -0.102 4.238 4.340 0.000 0.000 0.235 51 R C 2.294 178.341 176.300 -0.422 0.000 1.131 51 R CA 1.516 57.111 56.100 -0.842 0.000 0.960 51 R CB -1.078 28.726 30.300 -0.826 0.000 0.856 51 R HN 0.822 nan 8.270 nan 0.000 0.436 52 A N 0.492 123.172 122.820 -0.233 0.000 1.898 52 A HA -0.061 4.259 4.320 0.000 0.000 0.216 52 A C 2.292 179.838 177.584 -0.064 0.000 1.181 52 A CA 1.585 53.546 52.037 -0.127 0.000 0.620 52 A CB -0.632 18.311 19.000 -0.094 0.000 0.819 52 A HN 0.527 nan 8.150 nan 0.000 0.442 53 A N -0.872 121.923 122.820 -0.040 0.000 1.968 53 A HA 0.173 4.493 4.320 0.000 0.000 0.217 53 A C 1.969 179.583 177.584 0.050 0.000 1.169 53 A CA 1.217 53.260 52.037 0.009 0.000 0.638 53 A CB -0.315 18.698 19.000 0.021 0.000 0.812 53 A HN 0.438 nan 8.150 nan 0.000 0.446 54 L N -0.870 120.410 121.223 0.096 0.000 2.554 54 L HA 0.225 4.565 4.340 0.000 0.000 0.225 54 L C 1.216 178.209 176.870 0.204 0.000 1.104 54 L CA -0.033 54.922 54.840 0.192 0.000 0.866 54 L CB -0.130 42.155 42.059 0.376 0.000 1.047 54 L HN 0.344 nan 8.230 nan 0.000 0.468 55 A N 0.266 123.168 122.820 0.137 0.000 2.491 55 A HA 0.420 4.740 4.320 0.000 0.000 0.261 55 A C 1.328 178.969 177.584 0.094 0.000 1.101 55 A CA 0.806 52.926 52.037 0.137 0.000 0.772 55 A CB -0.218 18.806 19.000 0.039 0.000 1.043 55 A HN 0.555 nan 8.150 nan 0.000 0.501 56 G N 1.802 110.663 108.800 0.102 0.000 2.258 56 G HA2 -0.216 3.744 3.960 0.000 0.000 0.233 56 G HA3 -0.216 3.744 3.960 0.000 0.000 0.233 56 G C 0.783 175.721 174.900 0.063 0.000 1.006 56 G CA 0.774 45.916 45.100 0.069 0.000 0.620 56 G HN 2.150 nan 8.290 nan 0.000 0.511 57 S N 1.006 116.749 115.700 0.071 0.000 2.593 57 S HA 0.599 5.069 4.470 0.000 0.000 0.269 57 S C -0.982 173.654 174.600 0.059 0.000 1.334 57 S CA -0.200 58.036 58.200 0.060 0.000 1.015 57 S CB 1.880 65.115 63.200 0.059 0.000 0.912 57 S HN 0.195 nan 8.310 nan 0.000 0.541 58 P HA 0.210 nan 4.420 nan 0.000 0.257 58 P C -0.410 176.929 177.300 0.065 0.000 1.325 58 P CA -0.335 62.803 63.100 0.062 0.000 0.850 58 P CB -0.294 31.445 31.700 0.064 0.000 1.324 59 V N 2.311 122.251 119.914 0.043 0.000 2.452 59 V HA -0.036 4.084 4.120 0.000 0.000 0.286 59 V C 1.635 177.718 176.094 -0.017 0.000 0.995 59 V CA 0.709 63.015 62.300 0.011 0.000 1.116 59 V CB -0.064 31.746 31.823 -0.022 0.000 0.954 59 V HN 0.142 nan 8.190 nan 0.000 0.473 60 R N 3.317 123.824 120.500 0.011 0.000 2.344 60 R HA 0.295 4.635 4.340 0.000 0.000 0.209 60 R C -0.187 175.941 176.300 -0.287 0.000 0.886 60 R CA 0.258 56.359 56.100 0.001 0.000 1.040 60 R CB 0.615 31.095 30.300 0.300 0.000 1.114 60 R HN 0.591 nan 8.270 nan 0.000 0.547 61 F N 0.568 120.205 119.950 -0.522 0.000 2.561 61 F HA 0.458 4.985 4.527 0.000 0.000 0.313 61 F C -1.131 174.427 175.800 -0.403 0.000 1.126 61 F CA -0.959 56.623 58.000 -0.697 0.000 0.918 61 F CB 1.745 40.151 39.000 -0.990 0.000 1.199 61 F HN -0.394 nan 8.300 nan 0.000 0.444 62 V N 4.639 124.005 119.914 -0.914 0.000 2.531 62 V HA 0.819 4.939 4.120 0.000 0.000 0.301 62 V C -0.098 175.633 176.094 -0.606 0.000 1.034 62 V CA -0.598 61.345 62.300 -0.594 0.000 0.865 62 V CB 1.515 32.948 31.823 -0.650 0.000 0.995 62 V HN 0.985 nan 8.190 nan 0.000 0.424 63 G N 1.406 110.079 108.800 -0.212 0.000 2.542 63 G HA2 0.677 4.637 3.960 0.000 0.000 0.311 63 G HA3 0.677 4.637 3.960 0.000 0.000 0.311 63 G C -0.956 173.966 174.900 0.037 0.000 1.298 63 G CA -0.561 44.521 45.100 -0.031 0.000 0.973 63 G HN 0.671 nan 8.290 nan 0.000 0.487 64 T N -0.659 113.945 114.554 0.084 0.000 2.956 64 T HA 0.476 4.826 4.350 0.000 0.000 0.312 64 T C -1.430 173.333 174.700 0.104 0.000 1.151 64 T CA -0.432 61.739 62.100 0.119 0.000 1.024 64 T CB 1.344 70.356 68.868 0.239 0.000 1.140 64 T HN 1.100 nan 8.240 nan 0.000 0.473 65 c N 4.742 123.381 118.600 0.064 0.000 2.478 65 c HA 0.879 5.449 4.570 0.000 0.000 0.334 65 c C 0.036 174.128 174.090 0.004 0.000 1.106 65 c CA 0.258 56.609 56.329 0.036 0.000 1.363 65 c CB -0.379 42.134 42.510 0.005 0.000 1.941 65 c HN 1.108 nan 8.230 nan 0.000 0.436 66 T N 4.218 118.786 114.554 0.022 0.000 2.646 66 T HA 0.441 4.791 4.350 0.000 0.000 0.297 66 T C -1.565 173.147 174.700 0.020 0.000 1.363 66 T CA -0.308 61.782 62.100 -0.016 0.000 1.056 66 T CB 0.614 69.431 68.868 -0.084 0.000 1.779 66 T HN 0.439 nan 8.240 nan 0.000 0.459 67 I N 2.820 123.390 120.570 -0.000 0.000 2.308 67 I HA 0.475 4.645 4.170 0.000 0.000 0.293 67 I C 1.522 177.683 176.117 0.073 0.000 1.078 67 I CA 0.780 62.108 61.300 0.047 0.000 1.292 67 I CB -0.624 37.394 38.000 0.029 0.000 1.423 67 I HN 1.054 nan 8.210 nan 0.000 0.493 68 G N 5.730 114.592 108.800 0.103 0.000 2.749 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 68 G C 0.288 175.296 174.900 0.181 0.000 1.364 68 G CA 0.081 45.253 45.100 0.120 0.000 0.888 68 G HN 0.798 nan 8.290 nan 0.000 0.566 69 T N -3.666 110.967 114.554 0.132 0.000 3.339 69 T HA 0.429 4.779 4.350 0.000 0.000 0.292 69 T C 0.771 175.454 174.700 -0.028 0.000 1.012 69 T CA 0.819 62.952 62.100 0.055 0.000 0.937 69 T CB 0.697 69.546 68.868 -0.031 0.000 1.164 69 T HN 0.390 nan 8.240 nan 0.000 0.509 70 D N 2.274 122.732 120.400 0.097 0.000 2.219 70 D HA -0.113 4.527 4.640 0.000 0.000 0.205 70 D C 2.010 178.327 176.300 0.028 0.000 0.970 70 D CA 1.095 55.115 54.000 0.035 0.000 0.851 70 D CB -0.135 40.697 40.800 0.054 0.000 0.943 70 D HN 0.750 nan 8.370 nan 0.000 0.488 71 H N -0.271 118.769 119.070 -0.050 0.000 2.547 71 H HA 0.101 4.657 4.556 0.000 0.000 0.272 71 H C 0.632 175.923 175.328 -0.061 0.000 0.989 71 H CA 0.036 56.056 56.048 -0.046 0.000 1.214 71 H CB -0.379 29.372 29.762 -0.020 0.000 1.389 71 H HN 0.091 nan 8.280 nan 0.000 0.577 72 L N 1.680 122.585 121.223 -0.529 0.000 2.312 72 L HA 0.165 4.505 4.340 0.000 0.000 0.281 72 L C 0.003 176.544 176.870 -0.549 0.000 1.070 72 L CA -0.635 53.913 54.840 -0.486 0.000 0.805 72 L CB 1.359 43.128 42.059 -0.483 0.000 1.174 72 L HN -0.041 nan 8.230 nan 0.000 0.434 73 D N 2.706 122.640 120.400 -0.778 0.000 2.564 73 D HA 0.209 4.849 4.640 0.000 0.000 0.226 73 D C 1.014 176.551 176.300 -1.272 0.000 1.149 73 D CA -0.057 53.481 54.000 -0.771 0.000 0.994 73 D CB 0.499 41.018 40.800 -0.468 0.000 1.029 73 D HN 0.405 nan 8.370 nan 0.000 0.517 74 L N 1.171 121.806 121.223 -0.980 0.000 2.201 74 L HA -0.099 4.241 4.340 0.000 0.000 0.212 74 L C 1.614 178.190 176.870 -0.490 0.000 1.105 74 L CA 0.688 54.990 54.840 -0.896 0.000 0.775 74 L CB -0.081 41.571 42.059 -0.678 0.000 0.913 74 L HN 0.263 nan 8.230 nan 0.000 0.440 75 D N -0.340 119.856 120.400 -0.340 0.000 2.084 75 D HA -0.250 4.390 4.640 0.000 0.000 0.194 75 D C 1.945 178.192 176.300 -0.088 0.000 0.990 75 D CA 1.439 55.345 54.000 -0.157 0.000 0.826 75 D CB -0.251 40.481 40.800 -0.112 0.000 0.971 75 D HN 0.353 nan 8.370 nan 0.000 0.453 76 Y N 0.529 120.664 120.300 -0.275 0.000 2.207 76 Y HA -0.258 4.292 4.550 0.000 0.000 0.287 76 Y C 2.272 178.168 175.900 -0.008 0.000 1.156 76 Y CA 1.411 59.414 58.100 -0.161 0.000 1.182 76 Y CB -0.350 37.993 38.460 -0.195 0.000 0.979 76 Y HN -0.072 nan 8.280 nan 0.000 0.521 77 F N -0.350 119.449 119.950 -0.251 0.000 2.102 77 F HA -0.251 4.276 4.527 0.000 0.000 0.298 77 F C 2.663 178.359 175.800 -0.172 0.000 1.105 77 F CA 0.282 58.098 58.000 -0.306 0.000 1.239 77 F CB -0.657 38.135 39.000 -0.348 0.000 0.991 77 F HN 0.157 nan 8.300 nan 0.000 0.474 78 A N 0.050 122.922 122.820 0.086 0.000 1.908 78 A HA -0.254 4.066 4.320 0.000 0.000 0.218 78 A C 2.091 179.695 177.584 0.033 0.000 1.181 78 A CA 1.944 54.033 52.037 0.087 0.000 0.627 78 A CB -0.871 18.175 19.000 0.076 0.000 0.818 78 A HN 0.471 nan 8.150 nan 0.000 0.445 79 E N -0.141 120.056 120.200 -0.003 0.000 2.031 79 E HA -0.121 4.229 4.350 0.000 0.000 0.193 79 E C 1.909 178.480 176.600 -0.048 0.000 0.994 79 E CA 1.110 57.507 56.400 -0.005 0.000 0.800 79 E CB -0.243 29.480 29.700 0.039 0.000 0.752 79 E HN 0.499 nan 8.360 nan 0.000 0.447 80 A N -0.142 122.572 122.820 -0.177 0.000 2.238 80 A HA 0.217 4.537 4.320 0.000 0.000 0.208 80 A C 1.554 179.080 177.584 -0.097 0.000 1.177 80 A CA 0.976 52.888 52.037 -0.209 0.000 0.804 80 A CB -0.395 18.279 19.000 -0.543 0.000 0.823 80 A HN 0.521 nan 8.150 nan 0.000 0.482 81 G N -0.646 108.132 108.800 -0.036 0.000 2.176 81 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 81 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 81 G C 0.032 174.946 174.900 0.025 0.000 1.024 81 G CA 0.307 45.423 45.100 0.026 0.000 0.755 81 G HN 0.497 nan 8.290 nan 0.000 0.507 82 I N 1.487 122.033 120.570 -0.041 0.000 2.337 82 I HA 0.482 4.652 4.170 0.000 0.000 0.291 82 I C 1.146 177.190 176.117 -0.122 0.000 1.046 82 I CA -0.111 61.098 61.300 -0.151 0.000 1.324 82 I CB 1.138 38.938 38.000 -0.333 0.000 1.409 82 I HN 0.342 nan 8.210 nan 0.000 0.494 83 A N 8.842 131.513 122.820 -0.248 0.000 2.366 83 A HA 0.534 4.854 4.320 0.000 0.000 0.249 83 A C -0.595 176.664 177.584 -0.542 0.000 1.084 83 A CA -0.133 51.705 52.037 -0.332 0.000 0.794 83 A CB 0.444 19.067 19.000 -0.628 0.000 1.034 83 A HN 0.882 nan 8.150 nan 0.000 0.491 84 W N -0.798 120.076 121.300 -0.709 0.000 3.005 84 W HA 0.689 5.349 4.660 0.000 0.000 0.343 84 W C -1.216 174.992 176.519 -0.520 0.000 1.243 84 W CA -0.325 56.512 57.345 -0.847 0.000 1.186 84 W CB 0.934 30.065 29.460 -0.548 0.000 1.453 84 W HN 1.068 nan 8.180 nan 0.000 0.575 85 S N 0.380 115.944 115.700 -0.226 0.000 2.566 85 S HA 0.427 4.897 4.470 0.000 0.000 0.273 85 S C -0.019 174.665 174.600 0.140 0.000 1.157 85 S CA 0.121 58.261 58.200 -0.101 0.000 0.938 85 S CB 1.329 64.530 63.200 0.002 0.000 1.087 85 S HN 0.714 nan 8.310 nan 0.000 0.474 86 S N 2.894 118.705 115.700 0.185 0.000 2.572 86 S HA 0.506 4.976 4.470 0.000 0.000 0.228 86 S C 0.882 175.551 174.600 0.115 0.000 0.963 86 S CA 0.202 58.528 58.200 0.210 0.000 0.939 86 S CB 0.113 63.495 63.200 0.304 0.000 0.804 86 S HN 2.092 nan 8.310 nan 0.000 0.480 87 A N 2.652 125.514 122.820 0.070 0.000 2.261 87 A HA -0.089 4.232 4.320 0.000 0.000 0.282 87 A C -2.063 175.545 177.584 0.040 0.000 1.403 87 A CA 0.146 52.211 52.037 0.045 0.000 0.753 87 A CB -1.900 17.126 19.000 0.044 0.000 1.125 87 A HN 0.530 nan 8.150 nan 0.000 0.358 88 P HA 0.318 nan 4.420 nan 0.000 0.264 88 P C 1.134 178.449 177.300 0.026 0.000 1.193 88 P CA 1.653 64.776 63.100 0.039 0.000 0.763 88 P CB 0.592 32.310 31.700 0.031 0.000 0.810 89 G N 2.629 111.446 108.800 0.028 0.000 2.143 89 G HA2 -0.381 3.579 3.960 0.000 0.000 0.249 89 G HA3 -0.381 3.579 3.960 0.000 0.000 0.249 89 G C 1.012 175.917 174.900 0.008 0.000 0.981 89 G CA 0.195 45.305 45.100 0.016 0.000 0.665 89 G HN 0.699 nan 8.290 nan 0.000 0.528 90 c N -0.162 118.444 118.600 0.009 0.000 2.425 90 c HA 0.059 4.629 4.570 0.000 0.000 0.277 90 c C 2.053 176.133 174.090 -0.017 0.000 1.280 90 c CA 1.586 57.911 56.329 -0.006 0.000 1.744 90 c CB -0.763 41.742 42.510 -0.008 0.000 1.989 90 c HN 0.818 nan 8.230 nan 0.000 0.491 91 N N 1.121 119.815 118.700 -0.009 0.000 2.200 91 N HA 0.340 5.081 4.740 0.000 0.000 0.224 91 N C 1.078 176.589 175.510 0.002 0.000 1.179 91 N CA 0.591 53.632 53.050 -0.015 0.000 0.877 91 N CB -0.447 38.031 38.487 -0.016 0.000 1.072 91 N HN 0.541 nan 8.380 nan 0.000 0.519 92 A N 1.413 124.235 122.820 0.004 0.000 1.873 92 A HA -0.120 4.200 4.320 0.000 0.000 0.215 92 A C 2.268 179.852 177.584 0.000 0.000 1.186 92 A CA 1.470 53.510 52.037 0.004 0.000 0.616 92 A CB -0.455 18.543 19.000 -0.002 0.000 0.823 92 A HN 0.265 nan 8.150 nan 0.000 0.442 93 R N 0.395 120.894 120.500 -0.002 0.000 2.115 93 R HA -0.027 4.313 4.340 0.000 0.000 0.230 93 R C 2.045 178.360 176.300 0.024 0.000 1.111 93 R CA 1.824 57.926 56.100 0.003 0.000 0.976 93 R CB -1.553 28.746 30.300 -0.002 0.000 0.870 93 R HN 0.363 nan 8.270 nan 0.000 0.445 94 G N -0.194 108.615 108.800 0.015 0.000 2.442 94 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 94 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 94 G C 1.376 176.329 174.900 0.088 0.000 1.141 94 G CA 1.134 46.246 45.100 0.020 0.000 0.763 94 G HN 0.256 nan 8.290 nan 0.000 0.554 95 V N 0.575 120.533 119.914 0.074 0.000 2.358 95 V HA -0.161 3.959 4.120 0.000 0.000 0.246 95 V C 2.992 179.203 176.094 0.194 0.000 1.047 95 V CA 1.378 63.752 62.300 0.124 0.000 1.035 95 V CB -0.527 31.344 31.823 0.079 0.000 0.658 95 V HN 0.252 nan 8.190 nan 0.000 0.452 96 V N 0.643 120.616 119.914 0.098 0.000 2.252 96 V HA -0.309 3.811 4.120 0.000 0.000 0.249 96 V C 2.348 178.522 176.094 0.134 0.000 1.056 96 V CA 2.423 64.768 62.300 0.074 0.000 1.022 96 V CB -0.848 30.980 31.823 0.008 0.000 0.641 96 V HN 0.526 nan 8.190 nan 0.000 0.445 97 D N -1.211 119.283 120.400 0.157 0.000 2.149 97 D HA -0.215 4.426 4.640 0.000 0.000 0.198 97 D C 1.889 178.377 176.300 0.314 0.000 0.990 97 D CA 1.662 55.789 54.000 0.211 0.000 0.839 97 D CB -0.385 40.556 40.800 0.236 0.000 0.948 97 D HN 0.636 nan 8.370 nan 0.000 0.460 98 Y N 1.414 121.872 120.300 0.264 0.000 2.145 98 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 98 Y C 2.233 178.217 175.900 0.140 0.000 1.145 98 Y CA 1.259 59.533 58.100 0.291 0.000 1.148 98 Y CB -0.286 38.329 38.460 0.259 0.000 0.981 98 Y HN -0.195 nan 8.280 nan 0.000 0.507 99 V N 0.706 120.776 119.914 0.260 0.000 2.343 99 V HA -0.342 3.778 4.120 0.000 0.000 0.247 99 V C 2.459 178.590 176.094 0.062 0.000 1.051 99 V CA 2.093 64.490 62.300 0.161 0.000 1.036 99 V CB -0.854 31.122 31.823 0.256 0.000 0.654 99 V HN 0.464 nan 8.190 nan 0.000 0.451 100 L N 0.412 121.678 121.223 0.072 0.000 2.012 100 L HA -0.132 4.208 4.340 0.000 0.000 0.210 100 L C 2.685 179.549 176.870 -0.010 0.000 1.073 100 L CA 1.918 56.792 54.840 0.056 0.000 0.748 100 L CB -1.242 40.846 42.059 0.047 0.000 0.891 100 L HN 0.474 nan 8.230 nan 0.000 0.431 101 G N -0.940 107.806 108.800 -0.090 0.000 2.442 101 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 101 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 101 G C 1.610 176.360 174.900 -0.250 0.000 1.141 101 G CA 0.975 45.950 45.100 -0.209 0.000 0.763 101 G HN 0.416 nan 8.290 nan 0.000 0.554 102 C N 0.317 119.442 119.300 -0.292 0.000 2.432 102 C HA 0.062 4.522 4.460 0.000 0.000 0.277 102 C C 2.908 177.786 174.990 -0.186 0.000 1.249 102 C CA 0.569 59.421 59.018 -0.276 0.000 1.725 102 C CB -1.113 26.457 27.740 -0.283 0.000 2.028 102 C HN 0.439 nan 8.230 nan 0.000 0.477 103 L N 0.317 121.514 121.223 -0.042 0.000 2.079 103 L HA -0.187 4.153 4.340 0.000 0.000 0.210 103 L C 2.545 179.398 176.870 -0.028 0.000 1.081 103 L CA 1.401 56.285 54.840 0.073 0.000 0.752 103 L CB -0.705 41.538 42.059 0.308 0.000 0.896 103 L HN 0.399 nan 8.230 nan 0.000 0.433 104 L N -0.395 120.806 121.223 -0.037 0.000 2.046 104 L HA -0.187 4.153 4.340 0.000 0.000 0.208 104 L C 2.927 179.714 176.870 -0.137 0.000 1.077 104 L CA 1.172 55.978 54.840 -0.057 0.000 0.747 104 L CB -0.703 41.319 42.059 -0.062 0.000 0.896 104 L HN 0.241 nan 8.230 nan 0.000 0.432 105 A N -0.102 122.603 122.820 -0.192 0.000 1.877 105 A HA -0.246 4.074 4.320 0.000 0.000 0.216 105 A C 2.280 179.684 177.584 -0.300 0.000 1.186 105 A CA 1.922 53.829 52.037 -0.216 0.000 0.620 105 A CB -0.507 18.360 19.000 -0.222 0.000 0.822 105 A HN 0.335 nan 8.150 nan 0.000 0.443 106 M N -0.488 118.826 119.600 -0.478 0.000 2.117 106 M HA -0.119 4.361 4.480 0.000 0.000 0.262 106 M C 2.517 178.320 176.300 -0.829 0.000 1.065 106 M CA 1.471 56.241 55.300 -0.883 0.000 1.114 106 M CB -0.418 31.253 32.600 -1.549 0.000 1.361 106 M HN 0.458 nan 8.290 nan 0.000 0.408 107 A N -0.002 122.500 122.820 -0.530 0.000 1.908 107 A HA -0.233 4.087 4.320 0.000 0.000 0.218 107 A C 2.003 179.563 177.584 -0.040 0.000 1.181 107 A CA 2.085 54.096 52.037 -0.042 0.000 0.627 107 A CB -0.804 18.276 19.000 0.132 0.000 0.818 107 A HN 0.584 nan 8.150 nan 0.000 0.445 108 E N -0.352 119.792 120.200 -0.094 0.000 2.047 108 E HA -0.129 4.221 4.350 0.000 0.000 0.191 108 E C 1.879 178.444 176.600 -0.059 0.000 0.987 108 E CA 1.433 57.799 56.400 -0.058 0.000 0.799 108 E CB -0.144 29.514 29.700 -0.070 0.000 0.752 108 E HN 0.280 nan 8.360 nan 0.000 0.449 109 V N 1.314 121.163 119.914 -0.107 0.000 2.343 109 V HA -0.218 3.902 4.120 0.000 0.000 0.247 109 V C 2.316 178.384 176.094 -0.044 0.000 1.051 109 V CA 1.768 64.017 62.300 -0.085 0.000 1.036 109 V CB -0.418 31.330 31.823 -0.124 0.000 0.654 109 V HN 0.252 nan 8.190 nan 0.000 0.451 110 R N -0.096 120.383 120.500 -0.034 0.000 2.276 110 R HA 0.183 4.523 4.340 0.000 0.000 0.196 110 R C 1.652 177.997 176.300 0.074 0.000 0.961 110 R CA 0.731 56.865 56.100 0.057 0.000 1.024 110 R CB -0.634 29.780 30.300 0.189 0.000 0.940 110 R HN 0.593 nan 8.270 nan 0.000 0.480 111 G N 1.125 109.957 108.800 0.053 0.000 2.246 111 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 111 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 111 G C 0.123 175.068 174.900 0.074 0.000 1.055 111 G CA 0.438 45.569 45.100 0.053 0.000 0.851 111 G HN 0.574 nan 8.290 nan 0.000 0.500 112 A N -0.496 122.400 122.820 0.126 0.000 2.295 112 A HA 0.645 4.965 4.320 0.000 0.000 0.318 112 A C 0.151 177.784 177.584 0.082 0.000 1.134 112 A CA -0.066 52.050 52.037 0.132 0.000 0.827 112 A CB 0.894 20.066 19.000 0.288 0.000 1.136 112 A HN 0.376 nan 8.150 nan 0.000 0.493 113 D N 1.933 122.335 120.400 0.005 0.000 2.339 113 D HA 0.255 4.895 4.640 0.000 0.000 0.241 113 D C 1.077 177.288 176.300 -0.149 0.000 1.183 113 D CA -0.154 53.820 54.000 -0.044 0.000 0.859 113 D CB 0.521 41.287 40.800 -0.055 0.000 1.067 113 D HN 0.420 nan 8.370 nan 0.000 0.484 114 L N 3.208 124.327 121.223 -0.173 0.000 2.129 114 L HA -0.205 4.135 4.340 0.000 0.000 0.212 114 L C 2.219 178.492 176.870 -0.995 0.000 1.087 114 L CA 1.362 55.934 54.840 -0.446 0.000 0.757 114 L CB -0.317 41.482 42.059 -0.434 0.000 0.896 114 L HN 0.465 nan 8.230 nan 0.000 0.434 115 A N -0.779 121.546 122.820 -0.825 0.000 2.168 115 A HA -0.121 4.199 4.320 0.000 0.000 0.215 115 A C 1.993 179.334 177.584 -0.406 0.000 1.152 115 A CA 1.033 52.576 52.037 -0.823 0.000 0.716 115 A CB -0.238 18.658 19.000 -0.172 0.000 0.794 115 A HN 0.473 nan 8.150 nan 0.000 0.465 116 E N -0.690 119.309 120.200 -0.335 0.000 2.460 116 E HA 0.059 4.409 4.350 0.000 0.000 0.200 116 E C 0.234 176.657 176.600 -0.296 0.000 1.011 116 E CA -0.387 55.874 56.400 -0.231 0.000 0.912 116 E CB 0.311 29.905 29.700 -0.176 0.000 0.953 116 E HN 0.311 nan 8.360 nan 0.000 0.494 117 R N 1.115 121.350 120.500 -0.442 0.000 2.679 117 R HA 0.193 4.533 4.340 0.000 0.000 0.269 117 R C -0.031 175.937 176.300 -0.553 0.000 1.076 117 R CA 0.396 56.105 56.100 -0.651 0.000 1.160 117 R CB 0.542 30.203 30.300 -1.066 0.000 1.054 117 R HN -0.115 nan 8.270 nan 0.000 0.507 118 T N 2.817 117.037 114.554 -0.556 0.000 2.772 118 T HA 0.356 4.706 4.350 0.000 0.000 0.288 118 T C -0.696 173.757 174.700 -0.413 0.000 0.994 118 T CA -0.402 61.502 62.100 -0.327 0.000 0.951 118 T CB 0.297 69.053 68.868 -0.185 0.000 0.933 118 T HN 0.223 nan 8.240 nan 0.000 0.447 119 Y N 1.297 121.587 120.300 -0.017 0.000 2.313 119 Y HA 0.544 5.094 4.550 0.000 0.000 0.332 119 Y C 1.023 176.943 175.900 0.033 0.000 1.071 119 Y CA -0.655 57.461 58.100 0.026 0.000 1.169 119 Y CB 1.287 39.809 38.460 0.103 0.000 1.192 119 Y HN 0.765 nan 8.280 nan 0.000 0.487 120 G N 2.541 111.430 108.800 0.148 0.000 2.437 120 G HA2 0.513 4.473 3.960 0.000 0.000 0.315 120 G HA3 0.513 4.473 3.960 0.000 0.000 0.315 120 G C -1.492 173.499 174.900 0.152 0.000 1.210 120 G CA -0.574 44.596 45.100 0.116 0.000 0.943 120 G HN 0.468 nan 8.290 nan 0.000 0.471 121 V N 3.416 123.424 119.914 0.157 0.000 2.333 121 V HA 0.227 4.347 4.120 0.000 0.000 0.274 121 V C 0.081 176.266 176.094 0.152 0.000 1.028 121 V CA -0.644 61.765 62.300 0.182 0.000 0.851 121 V CB 1.421 33.352 31.823 0.180 0.000 1.000 121 V HN 0.497 nan 8.190 nan 0.000 0.456 122 V N 4.591 124.586 119.914 0.134 0.000 2.334 122 V HA 0.759 4.879 4.120 0.000 0.000 0.267 122 V C 0.754 176.914 176.094 0.110 0.000 1.040 122 V CA 0.280 62.636 62.300 0.094 0.000 0.866 122 V CB 0.451 32.302 31.823 0.048 0.000 1.019 122 V HN 1.240 nan 8.190 nan 0.000 0.468 123 G N 4.298 113.164 108.800 0.109 0.000 3.436 123 G HA2 0.252 4.212 3.960 0.000 0.000 0.685 123 G HA3 0.252 4.212 3.960 0.000 0.000 0.685 123 G C -0.207 174.780 174.900 0.145 0.000 1.039 123 G CA -0.283 44.885 45.100 0.113 0.000 0.879 123 G HN 1.571 nan 8.290 nan 0.000 0.478 124 A N 2.094 124.987 122.820 0.122 0.000 3.201 124 A HA 0.831 5.151 4.320 0.000 0.000 0.312 124 A C 1.231 178.865 177.584 0.084 0.000 1.011 124 A CA 0.967 53.072 52.037 0.114 0.000 0.987 124 A CB -0.009 19.093 19.000 0.171 0.000 1.060 124 A HN 2.026 nan 8.150 nan 0.000 0.505 125 G N -0.845 107.993 108.800 0.063 0.000 3.137 125 G HA2 0.270 4.230 3.960 0.000 0.000 0.163 125 G HA3 0.270 4.230 3.960 0.000 0.000 0.163 125 G C 0.812 175.727 174.900 0.025 0.000 1.602 125 G CA 0.070 45.199 45.100 0.048 0.000 1.067 125 G HN 0.257 nan 8.290 nan 0.000 0.568 126 Q N -0.769 119.045 119.800 0.024 0.000 2.061 126 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 126 Q C 2.870 178.858 176.000 -0.021 0.000 0.984 126 Q CA 1.399 57.208 55.803 0.009 0.000 0.846 126 Q CB -0.769 27.981 28.738 0.020 0.000 0.902 126 Q HN 0.278 nan 8.270 nan 0.000 0.421 127 V N -0.147 119.745 119.914 -0.036 0.000 2.300 127 V HA -0.063 4.057 4.120 0.000 0.000 0.241 127 V C 2.352 178.294 176.094 -0.253 0.000 1.034 127 V CA 1.760 63.983 62.300 -0.127 0.000 1.021 127 V CB -1.247 30.508 31.823 -0.113 0.000 0.662 127 V HN 0.410 nan 8.190 nan 0.000 0.458 128 G N 0.266 108.930 108.800 -0.227 0.000 2.440 128 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 128 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 128 G C 1.622 176.478 174.900 -0.074 0.000 1.154 128 G CA 1.049 46.038 45.100 -0.184 0.000 0.767 128 G HN 0.589 nan 8.290 nan 0.000 0.552 129 G N 0.301 109.083 108.800 -0.029 0.000 2.422 129 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 129 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 129 G C 1.936 176.814 174.900 -0.037 0.000 1.146 129 G CA 0.773 45.867 45.100 -0.009 0.000 0.769 129 G HN 0.433 nan 8.290 nan 0.000 0.547 130 R N -0.501 119.965 120.500 -0.057 0.000 2.081 130 R HA 0.121 4.461 4.340 0.000 0.000 0.235 130 R C 2.525 178.779 176.300 -0.077 0.000 1.131 130 R CA 0.779 56.843 56.100 -0.061 0.000 0.960 130 R CB -0.491 29.774 30.300 -0.059 0.000 0.856 130 R HN 0.298 nan 8.270 nan 0.000 0.436 131 L N 0.710 121.871 121.223 -0.103 0.000 2.012 131 L HA -0.209 4.131 4.340 0.000 0.000 0.210 131 L C 2.200 179.025 176.870 -0.074 0.000 1.073 131 L CA 1.542 56.327 54.840 -0.093 0.000 0.748 131 L CB -0.304 41.683 42.059 -0.120 0.000 0.891 131 L HN 0.096 nan 8.230 nan 0.000 0.431 132 V N 0.159 120.041 119.914 -0.052 0.000 2.282 132 V HA -0.355 3.765 4.120 0.000 0.000 0.249 132 V C 2.510 178.563 176.094 -0.068 0.000 1.057 132 V CA 2.253 64.529 62.300 -0.039 0.000 1.032 132 V CB -0.600 31.212 31.823 -0.017 0.000 0.645 132 V HN 0.565 nan 8.190 nan 0.000 0.447 133 E N -0.139 120.018 120.200 -0.070 0.000 2.085 133 E HA -0.209 4.141 4.350 0.000 0.000 0.194 133 E C 2.196 178.727 176.600 -0.115 0.000 0.994 133 E CA 1.830 58.182 56.400 -0.080 0.000 0.801 133 E CB -0.038 29.624 29.700 -0.063 0.000 0.743 133 E HN 0.437 nan 8.360 nan 0.000 0.453 134 V N 1.401 121.238 119.914 -0.129 0.000 2.261 134 V HA -0.285 3.835 4.120 0.000 0.000 0.246 134 V C 2.514 178.435 176.094 -0.287 0.000 1.047 134 V CA 1.717 63.906 62.300 -0.185 0.000 1.015 134 V CB -0.515 31.210 31.823 -0.163 0.000 0.642 134 V HN 0.336 nan 8.190 nan 0.000 0.446 135 L N -0.647 120.420 121.223 -0.261 0.000 2.012 135 L HA -0.202 4.138 4.340 0.000 0.000 0.210 135 L C 2.773 179.489 176.870 -0.257 0.000 1.073 135 L CA 1.787 56.435 54.840 -0.320 0.000 0.748 135 L CB -0.692 41.245 42.059 -0.204 0.000 0.891 135 L HN 0.220 nan 8.230 nan 0.000 0.431 136 R N -0.014 120.396 120.500 -0.149 0.000 2.096 136 R HA -0.105 4.235 4.340 0.000 0.000 0.235 136 R C 2.386 178.599 176.300 -0.146 0.000 1.127 136 R CA 1.226 57.265 56.100 -0.103 0.000 0.968 136 R CB -0.672 29.586 30.300 -0.070 0.000 0.861 136 R HN 0.451 nan 8.270 nan 0.000 0.440 137 G N 0.726 109.416 108.800 -0.184 0.000 2.448 137 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 137 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 137 G C 1.301 176.058 174.900 -0.239 0.000 1.127 137 G CA 0.379 45.373 45.100 -0.177 0.000 0.766 137 G HN 0.174 nan 8.290 nan 0.000 0.552 138 L N 0.054 121.027 121.223 -0.417 0.000 2.554 138 L HA 0.247 4.587 4.340 0.000 0.000 0.226 138 L C 2.044 178.664 176.870 -0.416 0.000 1.137 138 L CA 0.487 54.965 54.840 -0.603 0.000 0.863 138 L CB 0.081 41.329 42.059 -1.352 0.000 0.985 138 L HN 0.361 nan 8.230 nan 0.000 0.451 139 G N -1.608 107.066 108.800 -0.211 0.000 2.136 139 G HA2 -0.227 3.733 3.960 0.000 0.000 0.242 139 G HA3 -0.227 3.733 3.960 0.000 0.000 0.242 139 G C -0.218 174.816 174.900 0.223 0.000 0.989 139 G CA -0.465 44.644 45.100 0.014 0.000 0.682 139 G HN 0.122 nan 8.290 nan 0.000 0.522 140 W N 0.815 122.124 121.300 0.015 0.000 2.283 140 W HA 0.616 5.276 4.660 0.000 0.000 0.341 140 W C 0.804 177.375 176.519 0.087 0.000 1.206 140 W CA -1.672 55.714 57.345 0.069 0.000 1.294 140 W CB 0.477 29.985 29.460 0.080 0.000 1.154 140 W HN 0.017 nan 8.180 nan 0.000 0.613 141 K N 1.496 122.109 120.400 0.354 0.000 2.383 141 K HA 0.345 4.665 4.320 0.000 0.000 0.286 141 K C -0.598 176.163 176.600 0.268 0.000 1.051 141 K CA -0.174 56.243 56.287 0.217 0.000 0.974 141 K CB 0.460 33.026 32.500 0.110 0.000 0.968 141 K HN 0.087 nan 8.250 nan 0.000 0.475 142 V N 4.467 124.485 119.914 0.173 0.000 2.638 142 V HA 0.303 4.423 4.120 0.000 0.000 0.306 142 V C -0.922 175.224 176.094 0.086 0.000 1.052 142 V CA -1.100 61.298 62.300 0.163 0.000 0.885 142 V CB 1.671 33.567 31.823 0.122 0.000 0.999 142 V HN 0.483 nan 8.190 nan 0.000 0.424 143 L N 4.855 126.132 121.223 0.090 0.000 2.322 143 L HA 0.668 5.008 4.340 0.000 0.000 0.281 143 L C -0.228 176.686 176.870 0.074 0.000 1.014 143 L CA -0.371 54.504 54.840 0.059 0.000 0.815 143 L CB 1.914 44.003 42.059 0.051 0.000 1.247 143 L HN 0.468 nan 8.230 nan 0.000 0.421 144 V N 2.488 122.438 119.914 0.060 0.000 2.384 144 V HA 0.372 4.492 4.120 0.000 0.000 0.287 144 V C -0.299 175.920 176.094 0.208 0.000 1.020 144 V CA -0.680 61.689 62.300 0.114 0.000 0.850 144 V CB 1.740 33.592 31.823 0.047 0.000 0.987 144 V HN 0.881 nan 8.190 nan 0.000 0.436 145 C N 4.781 124.189 119.300 0.179 0.000 2.281 145 C HA 0.722 5.182 4.460 0.000 0.000 0.323 145 C C -0.547 174.507 174.990 0.108 0.000 1.270 145 C CA -0.108 58.997 59.018 0.144 0.000 1.559 145 C CB -0.290 27.495 27.740 0.076 0.000 2.239 145 C HN 0.977 nan 8.230 nan 0.000 0.488 146 D N 6.653 127.070 120.400 0.029 0.000 2.634 146 D HA 0.238 4.878 4.640 0.000 0.000 0.236 146 D C -2.057 174.022 176.300 -0.368 0.000 1.323 146 D CA -0.772 53.152 54.000 -0.126 0.000 0.884 146 D CB 1.488 42.270 40.800 -0.030 0.000 1.496 146 D HN 0.226 nan 8.370 nan 0.000 0.525 147 P HA -0.023 nan 4.420 nan 0.000 0.215 147 P C -1.585 175.459 177.300 -0.426 0.000 1.153 147 P CA 0.925 63.730 63.100 -0.493 0.000 0.853 147 P CB -0.262 30.916 31.700 -0.870 0.000 0.788 148 P HA -0.128 nan 4.420 nan 0.000 0.215 148 P C 1.629 178.807 177.300 -0.203 0.000 1.157 148 P CA 1.606 64.607 63.100 -0.165 0.000 0.874 148 P CB -0.299 31.354 31.700 -0.079 0.000 0.790 149 R N -0.553 119.772 120.500 -0.291 0.000 2.092 149 R HA -0.150 4.190 4.340 0.000 0.000 0.231 149 R C 2.506 178.455 176.300 -0.585 0.000 1.119 149 R CA 1.317 57.213 56.100 -0.341 0.000 0.970 149 R CB -0.536 29.594 30.300 -0.283 0.000 0.864 149 R HN 0.310 nan 8.270 nan 0.000 0.440 150 Q N 0.244 119.475 119.800 -0.948 0.000 2.079 150 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 150 Q C 1.934 177.765 176.000 -0.280 0.000 0.974 150 Q CA 1.608 56.900 55.803 -0.851 0.000 0.840 150 Q CB -0.042 28.271 28.738 -0.709 0.000 0.898 150 Q HN 0.336 nan 8.270 nan 0.000 0.430 151 A N 0.989 123.681 122.820 -0.213 0.000 1.933 151 A HA -0.151 4.169 4.320 0.000 0.000 0.218 151 A C 2.031 179.582 177.584 -0.055 0.000 1.175 151 A CA 1.350 53.335 52.037 -0.087 0.000 0.628 151 A CB -0.356 18.616 19.000 -0.047 0.000 0.814 151 A HN 0.345 nan 8.150 nan 0.000 0.444 152 R N -0.459 119.997 120.500 -0.072 0.000 2.161 152 R HA 0.041 4.381 4.340 0.000 0.000 0.213 152 R C -0.082 176.217 176.300 -0.002 0.000 1.055 152 R CA 0.904 56.986 56.100 -0.029 0.000 0.996 152 R CB 0.097 30.381 30.300 -0.027 0.000 0.901 152 R HN 0.551 nan 8.270 nan 0.000 0.456 153 E N 0.686 120.887 120.200 0.002 0.000 3.406 153 E HA 0.118 4.468 4.350 0.000 0.000 0.210 153 E C -2.028 174.658 176.600 0.144 0.000 1.167 153 E CA -1.464 54.993 56.400 0.094 0.000 1.132 153 E CB 1.273 31.084 29.700 0.185 0.000 1.309 153 E HN 0.085 nan 8.360 nan 0.000 0.424 154 P HA -0.157 nan 4.420 nan 0.000 0.223 154 P C 0.597 177.968 177.300 0.118 0.000 1.151 154 P CA 1.056 64.212 63.100 0.092 0.000 0.787 154 P CB 0.252 31.982 31.700 0.050 0.000 0.788 155 D N -0.321 120.139 120.400 0.100 0.000 2.363 155 D HA 0.038 4.678 4.640 0.000 0.000 0.226 155 D C 1.222 177.568 176.300 0.077 0.000 1.020 155 D CA -0.024 54.022 54.000 0.076 0.000 0.892 155 D CB -0.991 39.838 40.800 0.048 0.000 0.900 155 D HN 0.035 nan 8.370 nan 0.000 0.531 156 G N -0.134 108.757 108.800 0.152 0.000 2.651 156 G HA2 0.204 4.164 3.960 0.000 0.000 0.260 156 G HA3 0.204 4.164 3.960 0.000 0.000 0.260 156 G C -0.469 174.371 174.900 -0.101 0.000 1.216 156 G CA -0.701 44.422 45.100 0.039 0.000 0.913 156 G HN 0.111 nan 8.290 nan 0.000 0.535 157 E N -0.014 119.932 120.200 -0.424 0.000 2.028 157 E HA 0.365 4.715 4.350 0.000 0.000 0.266 157 E C -1.050 175.208 176.600 -0.569 0.000 0.962 157 E CA -0.003 56.196 56.400 -0.335 0.000 0.784 157 E CB 0.642 30.199 29.700 -0.239 0.000 1.114 157 E HN 0.274 nan 8.360 nan 0.000 0.414 158 F N 0.939 120.893 119.950 0.006 0.000 2.631 158 F HA 0.635 5.163 4.527 0.000 0.000 0.328 158 F C -0.096 175.707 175.800 0.003 0.000 1.067 158 F CA -1.124 56.878 58.000 0.003 0.000 0.969 158 F CB 1.565 40.562 39.000 -0.005 0.000 1.332 158 F HN 0.069 nan 8.300 nan 0.000 0.490 159 V N 0.447 120.494 119.914 0.221 0.000 3.114 159 V HA 0.550 4.670 4.120 0.000 0.000 0.308 159 V C -0.795 175.353 176.094 0.091 0.000 1.168 159 V CA -0.726 61.645 62.300 0.117 0.000 1.015 159 V CB 2.443 34.311 31.823 0.075 0.000 1.050 159 V HN 0.904 nan 8.190 nan 0.000 0.433 160 S N 4.650 120.384 115.700 0.057 0.000 2.584 160 S HA 0.220 4.690 4.470 0.000 0.000 0.270 160 S C 1.151 175.772 174.600 0.035 0.000 1.346 160 S CA -0.078 58.144 58.200 0.037 0.000 1.018 160 S CB 0.819 64.038 63.200 0.032 0.000 0.899 160 S HN 0.874 nan 8.310 nan 0.000 0.542 161 L N 0.690 121.930 121.223 0.028 0.000 2.017 161 L HA -0.145 4.196 4.340 0.000 0.000 0.208 161 L C 2.891 179.775 176.870 0.023 0.000 1.073 161 L CA 2.337 57.193 54.840 0.027 0.000 0.745 161 L CB -0.722 41.353 42.059 0.026 0.000 0.894 161 L HN 1.071 nan 8.230 nan 0.000 0.432 162 E N 0.052 120.266 120.200 0.022 0.000 2.070 162 E HA -0.350 4.000 4.350 0.000 0.000 0.197 162 E C 2.234 178.842 176.600 0.013 0.000 1.004 162 E CA 1.873 58.283 56.400 0.017 0.000 0.805 162 E CB -0.036 29.675 29.700 0.018 0.000 0.744 162 E HN 0.288 nan 8.360 nan 0.000 0.451 163 R N 0.549 121.059 120.500 0.017 0.000 2.073 163 R HA -0.038 4.302 4.340 0.000 0.000 0.229 163 R C 2.579 178.885 176.300 0.011 0.000 1.120 163 R CA 1.111 57.219 56.100 0.013 0.000 0.967 163 R CB -0.635 29.676 30.300 0.018 0.000 0.862 163 R HN 0.345 nan 8.270 nan 0.000 0.436 164 L N 0.166 121.401 121.223 0.020 0.000 2.013 164 L HA -0.169 4.171 4.340 0.000 0.000 0.212 164 L C 1.888 178.761 176.870 0.004 0.000 1.073 164 L CA 1.625 56.476 54.840 0.019 0.000 0.753 164 L CB -0.257 41.824 42.059 0.037 0.000 0.890 164 L HN 0.293 nan 8.230 nan 0.000 0.432 165 L N -0.554 120.672 121.223 0.004 0.000 2.191 165 L HA -0.164 4.176 4.340 0.000 0.000 0.212 165 L C 2.653 179.513 176.870 -0.016 0.000 1.103 165 L CA 0.924 55.761 54.840 -0.005 0.000 0.769 165 L CB -0.706 41.354 42.059 0.001 0.000 0.908 165 L HN 0.396 nan 8.230 nan 0.000 0.438 166 A N -0.705 122.107 122.820 -0.013 0.000 1.975 166 A HA -0.075 4.245 4.320 0.000 0.000 0.215 166 A C 2.132 179.697 177.584 -0.032 0.000 1.170 166 A CA 0.875 52.900 52.037 -0.020 0.000 0.656 166 A CB -0.023 18.970 19.000 -0.012 0.000 0.821 166 A HN 0.286 nan 8.150 nan 0.000 0.449 167 E N 0.099 120.281 120.200 -0.031 0.000 2.251 167 E HA 0.245 4.595 4.350 0.000 0.000 0.194 167 E C 0.963 177.520 176.600 -0.071 0.000 0.964 167 E CA 0.699 57.073 56.400 -0.043 0.000 0.868 167 E CB -0.501 29.183 29.700 -0.027 0.000 0.828 167 E HN 0.466 nan 8.360 nan 0.000 0.481 168 A N 2.451 125.230 122.820 -0.068 0.000 2.388 168 A HA 0.196 4.516 4.320 0.000 0.000 0.257 168 A C 0.235 177.725 177.584 -0.156 0.000 1.095 168 A CA -0.074 51.899 52.037 -0.106 0.000 0.791 168 A CB 0.214 19.178 19.000 -0.059 0.000 1.029 168 A HN 0.086 nan 8.150 nan 0.000 0.489 169 D N 0.163 120.405 120.400 -0.263 0.000 2.469 169 D HA 0.228 4.868 4.640 0.000 0.000 0.213 169 D C -0.420 175.619 176.300 -0.436 0.000 1.135 169 D CA 0.041 53.844 54.000 -0.329 0.000 0.834 169 D CB 0.162 40.733 40.800 -0.381 0.000 1.009 169 D HN 0.128 nan 8.370 nan 0.000 0.507 170 V N 1.287 120.973 119.914 -0.379 0.000 2.482 170 V HA 0.406 4.526 4.120 0.000 0.000 0.295 170 V C -0.556 175.533 176.094 -0.008 0.000 1.026 170 V CA -0.729 61.441 62.300 -0.216 0.000 0.856 170 V CB 1.877 33.498 31.823 -0.338 0.000 1.001 170 V HN 0.042 nan 8.190 nan 0.000 0.424 171 I N 3.435 124.043 120.570 0.064 0.000 2.378 171 I HA 0.562 4.733 4.170 0.000 0.000 0.291 171 I C 0.058 176.236 176.117 0.102 0.000 0.992 171 I CA -0.040 61.305 61.300 0.075 0.000 1.154 171 I CB 2.029 40.048 38.000 0.031 0.000 1.315 171 I HN 0.588 nan 8.210 nan 0.000 0.448 172 S N 6.980 122.751 115.700 0.118 0.000 2.502 172 S HA 0.712 5.182 4.470 0.000 0.000 0.304 172 S C -0.851 173.694 174.600 -0.093 0.000 1.097 172 S CA -0.596 57.640 58.200 0.059 0.000 1.045 172 S CB 0.841 64.192 63.200 0.252 0.000 1.019 172 S HN 0.427 nan 8.310 nan 0.000 0.481 173 L N 5.482 126.487 121.223 -0.362 0.000 2.296 173 L HA 0.588 4.928 4.340 0.000 0.000 0.286 173 L C -0.103 176.381 176.870 -0.643 0.000 1.023 173 L CA -0.626 54.017 54.840 -0.328 0.000 0.812 173 L CB 1.176 43.122 42.059 -0.189 0.000 1.223 173 L HN 0.742 nan 8.230 nan 0.000 0.421 174 H N 1.162 120.248 119.070 0.028 0.000 2.907 174 H HA 0.134 4.690 4.556 0.000 0.000 0.233 174 H C 0.094 175.437 175.328 0.026 0.000 1.285 174 H CA -0.213 55.850 56.048 0.026 0.000 0.981 174 H CB 0.813 30.599 29.762 0.039 0.000 2.255 174 H HN 0.614 nan 8.280 nan 0.000 0.601 175 T N -0.352 114.240 114.554 0.064 0.000 2.902 175 T HA 0.421 4.771 4.350 0.000 0.000 0.280 175 T C -2.133 172.596 174.700 0.048 0.000 0.992 175 T CA -1.636 60.497 62.100 0.055 0.000 1.015 175 T CB 2.339 71.228 68.868 0.035 0.000 1.044 175 T HN -0.008 nan 8.240 nan 0.000 0.520 176 P HA 0.263 nan 4.420 nan 0.000 0.277 176 P C -0.722 176.600 177.300 0.036 0.000 1.276 176 P CA -0.802 62.326 63.100 0.046 0.000 0.788 176 P CB 0.610 32.338 31.700 0.047 0.000 1.114 177 L N 1.939 123.183 121.223 0.035 0.000 2.264 177 L HA 0.283 4.623 4.340 0.000 0.000 0.287 177 L C -0.518 176.366 176.870 0.023 0.000 1.039 177 L CA -0.318 54.539 54.840 0.029 0.000 0.829 177 L CB -0.082 41.996 42.059 0.032 0.000 1.211 177 L HN 0.293 nan 8.230 nan 0.000 0.427 178 N N 4.279 122.992 118.700 0.021 0.000 2.399 178 N HA 0.336 5.076 4.740 0.000 0.000 0.280 178 N C 0.392 175.903 175.510 0.002 0.000 1.008 178 N CA -0.660 52.398 53.050 0.013 0.000 0.894 178 N CB 2.046 40.546 38.487 0.022 0.000 1.273 178 N HN 0.447 nan 8.380 nan 0.000 0.486 179 R N 0.379 120.872 120.500 -0.011 0.000 2.100 179 R HA 0.106 4.446 4.340 0.000 0.000 0.220 179 R C -0.159 176.125 176.300 -0.026 0.000 1.091 179 R CA 0.917 57.002 56.100 -0.025 0.000 0.986 179 R CB 0.093 30.373 30.300 -0.033 0.000 0.888 179 R HN 0.591 nan 8.270 nan 0.000 0.444 180 D N -0.980 119.407 120.400 -0.023 0.000 2.497 180 D HA 0.573 5.213 4.640 0.000 0.000 0.243 180 D C 0.518 176.800 176.300 -0.030 0.000 1.039 180 D CA -0.205 53.777 54.000 -0.029 0.000 1.052 180 D CB 1.949 42.730 40.800 -0.032 0.000 1.344 180 D HN 0.133 nan 8.370 nan 0.000 0.553 181 G N 0.099 108.871 108.800 -0.046 0.000 2.409 181 G HA2 -0.167 3.793 3.960 0.000 0.000 0.421 181 G HA3 -0.167 3.793 3.960 0.000 0.000 0.421 181 G C 0.211 175.038 174.900 -0.121 0.000 1.259 181 G CA -0.302 44.759 45.100 -0.066 0.000 1.011 181 G HN 0.454 nan 8.290 nan 0.000 0.497 182 E N -0.085 119.984 120.200 -0.218 0.000 2.216 182 E HA 0.003 4.353 4.350 0.000 0.000 0.192 182 E C 0.184 176.413 176.600 -0.619 0.000 0.988 182 E CA 0.941 57.069 56.400 -0.452 0.000 0.834 182 E CB 0.132 29.445 29.700 -0.645 0.000 0.772 182 E HN 0.514 nan 8.360 nan 0.000 0.479 183 H N 0.814 119.877 119.070 -0.012 0.000 2.439 183 H HA 0.243 4.799 4.556 0.000 0.000 0.230 183 H C -2.304 173.021 175.328 -0.005 0.000 1.420 183 H CA -1.835 54.208 56.048 -0.009 0.000 1.305 183 H CB 0.214 29.968 29.762 -0.013 0.000 1.667 183 H HN 0.127 nan 8.280 nan 0.000 0.515 184 P HA 0.045 nan 4.420 nan 0.000 0.271 184 P C 0.924 178.252 177.300 0.047 0.000 1.218 184 P CA -0.047 63.073 63.100 0.033 0.000 0.780 184 P CB 1.405 33.106 31.700 0.002 0.000 0.901 185 T N -2.003 112.574 114.554 0.039 0.000 3.040 185 T HA 0.124 4.474 4.350 0.000 0.000 0.266 185 T C 0.743 175.471 174.700 0.048 0.000 1.005 185 T CA -0.371 61.755 62.100 0.044 0.000 0.906 185 T CB 0.072 68.964 68.868 0.040 0.000 1.082 185 T HN 0.300 nan 8.240 nan 0.000 0.531 186 R N 1.775 122.293 120.500 0.030 0.000 2.421 186 R HA 0.051 4.391 4.340 0.000 0.000 0.305 186 R C -0.239 176.122 176.300 0.102 0.000 1.039 186 R CA 0.207 56.324 56.100 0.029 0.000 1.003 186 R CB -0.437 29.819 30.300 -0.072 0.000 0.959 186 R HN 0.586 nan 8.270 nan 0.000 0.427 187 H N 2.369 121.439 119.070 0.000 0.000 2.741 187 H HA -0.216 4.340 4.556 0.000 0.000 0.305 187 H C 1.117 176.446 175.328 0.001 0.000 1.169 187 H CA 0.182 56.230 56.048 -0.000 0.000 1.144 187 H CB -0.580 29.184 29.762 0.004 0.000 1.397 187 H HN 0.534 nan 8.280 nan 0.000 0.409 188 L N 0.303 121.590 121.223 0.107 0.000 2.081 188 L HA -0.093 4.247 4.340 0.000 0.000 0.212 188 L C 1.030 177.923 176.870 0.038 0.000 1.080 188 L CA 1.886 56.762 54.840 0.060 0.000 0.754 188 L CB 0.070 42.154 42.059 0.041 0.000 0.893 188 L HN 0.347 nan 8.230 nan 0.000 0.433 189 L N 1.169 122.403 121.223 0.018 0.000 2.272 189 L HA 0.277 4.617 4.340 0.000 0.000 0.284 189 L C -0.674 176.177 176.870 -0.031 0.000 1.045 189 L CA -0.756 54.079 54.840 -0.009 0.000 0.842 189 L CB 0.410 42.451 42.059 -0.029 0.000 1.224 189 L HN 0.259 nan 8.230 nan 0.000 0.430 190 D N 0.265 120.661 120.400 -0.007 0.000 2.592 190 D HA 0.151 4.791 4.640 0.000 0.000 0.259 190 D C 0.841 177.131 176.300 -0.017 0.000 1.144 190 D CA -0.711 53.282 54.000 -0.012 0.000 1.080 190 D CB 0.783 41.612 40.800 0.049 0.000 1.225 190 D HN 0.312 nan 8.370 nan 0.000 0.619 191 E N 0.063 120.257 120.200 -0.011 0.000 2.065 191 E HA -0.186 4.164 4.350 0.000 0.000 0.201 191 E C -0.939 175.661 176.600 -0.000 0.000 1.016 191 E CA 2.240 58.636 56.400 -0.007 0.000 0.818 191 E CB -1.624 28.077 29.700 0.002 0.000 0.749 191 E HN 0.411 nan 8.360 nan 0.000 0.453 192 P HA -0.108 nan 4.420 nan 0.000 0.217 192 P C 1.126 178.428 177.300 0.004 0.000 1.151 192 P CA 1.479 64.582 63.100 0.007 0.000 0.828 192 P CB -0.064 31.642 31.700 0.011 0.000 0.788 193 R N -0.458 120.044 120.500 0.004 0.000 2.062 193 R HA 0.035 4.376 4.340 0.000 0.000 0.229 193 R C 2.667 178.965 176.300 -0.003 0.000 1.128 193 R CA 0.979 57.081 56.100 0.002 0.000 0.960 193 R CB -0.951 29.352 30.300 0.006 0.000 0.855 193 R HN 0.174 nan 8.270 nan 0.000 0.432 194 L N 0.137 121.356 121.223 -0.008 0.000 2.042 194 L HA -0.191 4.149 4.340 0.000 0.000 0.210 194 L C 2.619 179.486 176.870 -0.005 0.000 1.076 194 L CA 1.383 56.217 54.840 -0.010 0.000 0.749 194 L CB -0.562 41.486 42.059 -0.019 0.000 0.893 194 L HN 0.272 nan 8.230 nan 0.000 0.432 195 A N -0.210 122.608 122.820 -0.003 0.000 1.969 195 A HA -0.052 4.268 4.320 0.000 0.000 0.218 195 A C 2.260 179.843 177.584 -0.002 0.000 1.169 195 A CA 1.522 53.559 52.037 -0.001 0.000 0.635 195 A CB -0.521 18.480 19.000 0.000 0.000 0.810 195 A HN 0.395 nan 8.150 nan 0.000 0.445 196 A N -1.148 121.670 122.820 -0.003 0.000 2.278 196 A HA 0.476 4.796 4.320 0.000 0.000 0.212 196 A C 0.344 177.922 177.584 -0.010 0.000 1.213 196 A CA -0.265 51.769 52.037 -0.005 0.000 0.840 196 A CB -0.345 18.653 19.000 -0.004 0.000 0.866 196 A HN 0.296 nan 8.150 nan 0.000 0.489 197 L N 1.439 122.656 121.223 -0.009 0.000 2.462 197 L HA 0.134 4.474 4.340 0.000 0.000 0.272 197 L C 0.753 177.611 176.870 -0.020 0.000 1.166 197 L CA 0.271 55.102 54.840 -0.015 0.000 0.880 197 L CB 0.121 42.175 42.059 -0.008 0.000 1.142 197 L HN 0.378 nan 8.230 nan 0.000 0.473 198 R N 4.380 124.860 120.500 -0.034 0.000 2.583 198 R HA 0.083 4.423 4.340 0.000 0.000 0.274 198 R C -2.162 174.116 176.300 -0.037 0.000 0.998 198 R CA -1.425 54.650 56.100 -0.042 0.000 1.081 198 R CB -0.610 29.650 30.300 -0.065 0.000 0.940 198 R HN 0.414 nan 8.270 nan 0.000 0.413 199 P HA -0.014 nan 4.420 nan 0.000 0.266 199 P C 0.595 177.885 177.300 -0.016 0.000 1.195 199 P CA 0.771 63.864 63.100 -0.011 0.000 0.768 199 P CB 0.720 32.415 31.700 -0.009 0.000 0.838 200 G N 1.192 110.003 108.800 0.018 0.000 2.143 200 G HA2 -0.217 3.743 3.960 0.000 0.000 0.249 200 G HA3 -0.217 3.743 3.960 0.000 0.000 0.249 200 G C 0.316 175.223 174.900 0.011 0.000 0.981 200 G CA 0.002 45.129 45.100 0.046 0.000 0.665 200 G HN 0.597 nan 8.290 nan 0.000 0.528 201 T N 1.030 115.581 114.554 -0.005 0.000 2.918 201 T HA 0.427 4.777 4.350 0.000 0.000 0.302 201 T C 0.030 174.833 174.700 0.171 0.000 1.045 201 T CA 0.316 62.382 62.100 -0.057 0.000 1.114 201 T CB 0.619 69.459 68.868 -0.047 0.000 0.965 201 T HN 0.293 nan 8.240 nan 0.000 0.540 202 W N 3.150 124.416 121.300 -0.057 0.000 2.520 202 W HA 0.616 5.276 4.660 0.000 0.000 0.323 202 W C -0.511 175.990 176.519 -0.030 0.000 1.062 202 W CA -1.437 55.884 57.345 -0.040 0.000 1.215 202 W CB 0.223 29.662 29.460 -0.035 0.000 1.340 202 W HN 0.310 nan 8.180 nan 0.000 0.516 203 L N 3.795 125.133 121.223 0.192 0.000 2.356 203 L HA 0.727 5.067 4.340 0.000 0.000 0.277 203 L C -1.183 175.722 176.870 0.058 0.000 0.996 203 L CA -0.786 54.108 54.840 0.090 0.000 0.822 203 L CB 1.685 43.763 42.059 0.032 0.000 1.256 203 L HN 0.117 nan 8.230 nan 0.000 0.413 204 V N 4.494 124.437 119.914 0.048 0.000 2.448 204 V HA 0.545 4.665 4.120 0.000 0.000 0.295 204 V C -0.632 175.424 176.094 -0.064 0.000 1.025 204 V CA -0.607 61.705 62.300 0.020 0.000 0.859 204 V CB 1.578 33.457 31.823 0.094 0.000 0.988 204 V HN 0.795 nan 8.190 nan 0.000 0.431 205 N N 3.512 122.143 118.700 -0.114 0.000 2.569 205 N HA 0.612 5.352 4.740 0.000 0.000 0.254 205 N C -0.070 175.309 175.510 -0.219 0.000 1.004 205 N CA -0.159 52.775 53.050 -0.193 0.000 0.904 205 N CB 1.842 40.197 38.487 -0.220 0.000 1.165 205 N HN 0.780 nan 8.380 nan 0.000 0.513 206 A N 2.115 124.813 122.820 -0.203 0.000 2.631 206 A HA 0.248 4.568 4.320 0.000 0.000 0.294 206 A C 1.180 178.645 177.584 -0.198 0.000 1.156 206 A CA 0.009 51.907 52.037 -0.232 0.000 0.963 206 A CB -0.350 18.557 19.000 -0.155 0.000 1.202 206 A HN 0.608 nan 8.150 nan 0.000 0.523 207 S N 0.144 115.721 115.700 -0.204 0.000 2.349 207 S HA 0.408 4.878 4.470 0.000 0.000 0.167 207 S C 0.716 175.238 174.600 -0.131 0.000 1.027 207 S CA -0.013 58.117 58.200 -0.116 0.000 1.284 207 S CB 0.077 63.221 63.200 -0.094 0.000 0.774 207 S HN 0.333 nan 8.310 nan 0.000 0.448 208 R N -0.015 120.422 120.500 -0.106 0.000 2.795 208 R HA 0.516 4.856 4.340 0.000 0.000 0.275 208 R C 1.381 177.631 176.300 -0.083 0.000 0.981 208 R CA -0.121 55.935 56.100 -0.075 0.000 0.917 208 R CB 1.022 31.326 30.300 0.007 0.000 1.202 208 R HN 0.564 nan 8.270 nan 0.000 0.469 209 G N 0.894 109.667 108.800 -0.045 0.000 2.491 209 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 209 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 209 G C 0.958 175.861 174.900 0.006 0.000 1.180 209 G CA 1.252 46.339 45.100 -0.022 0.000 0.774 209 G HN 0.603 nan 8.290 nan 0.000 0.562 210 A N -0.309 122.545 122.820 0.056 0.000 2.238 210 A HA 0.442 4.762 4.320 0.000 0.000 0.208 210 A C 2.259 179.939 177.584 0.160 0.000 1.177 210 A CA 0.779 52.896 52.037 0.134 0.000 0.804 210 A CB -0.043 19.032 19.000 0.125 0.000 0.823 210 A HN 0.227 nan 8.150 nan 0.000 0.482 211 V N -0.490 119.459 119.914 0.059 0.000 2.515 211 V HA -0.102 4.018 4.120 0.000 0.000 0.250 211 V C 0.968 177.074 176.094 0.020 0.000 1.058 211 V CA 1.196 63.520 62.300 0.040 0.000 1.064 211 V CB -0.307 31.509 31.823 -0.012 0.000 0.675 211 V HN 0.308 nan 8.190 nan 0.000 0.461 212 V N 0.667 120.559 119.914 -0.035 0.000 2.483 212 V HA 0.304 4.424 4.120 0.000 0.000 0.295 212 V C -0.202 175.766 176.094 -0.210 0.000 1.035 212 V CA -0.831 61.409 62.300 -0.100 0.000 0.896 212 V CB 1.664 33.419 31.823 -0.114 0.000 0.986 212 V HN 0.270 nan 8.190 nan 0.000 0.447 213 D N 3.782 123.952 120.400 -0.385 0.000 2.348 213 D HA 0.048 4.688 4.640 0.000 0.000 0.259 213 D C 0.983 177.132 176.300 -0.252 0.000 1.296 213 D CA 0.271 53.899 54.000 -0.620 0.000 0.931 213 D CB 0.507 40.953 40.800 -0.590 0.000 1.067 213 D HN 0.468 nan 8.370 nan 0.000 0.503 214 N N 2.431 121.041 118.700 -0.149 0.000 2.120 214 N HA -0.149 4.591 4.740 0.000 0.000 0.188 214 N C 1.493 177.005 175.510 0.003 0.000 1.024 214 N CA 0.928 53.965 53.050 -0.022 0.000 0.852 214 N CB 0.069 38.600 38.487 0.073 0.000 1.003 214 N HN 0.460 nan 8.380 nan 0.000 0.424 215 Q N 0.498 120.294 119.800 -0.005 0.000 2.050 215 Q HA 0.022 4.362 4.340 0.000 0.000 0.202 215 Q C 2.074 178.072 176.000 -0.004 0.000 0.980 215 Q CA 1.421 57.231 55.803 0.011 0.000 0.840 215 Q CB -0.724 28.027 28.738 0.021 0.000 0.898 215 Q HN 0.408 nan 8.270 nan 0.000 0.424 216 A N 1.058 123.857 122.820 -0.035 0.000 1.902 216 A HA -0.130 4.190 4.320 0.000 0.000 0.217 216 A C 2.172 179.743 177.584 -0.022 0.000 1.181 216 A CA 1.007 53.026 52.037 -0.030 0.000 0.623 216 A CB -0.764 18.205 19.000 -0.052 0.000 0.818 216 A HN 0.346 nan 8.150 nan 0.000 0.443 217 L N -0.806 120.398 121.223 -0.032 0.000 1.989 217 L HA -0.213 4.127 4.340 0.000 0.000 0.211 217 L C 2.822 179.700 176.870 0.012 0.000 1.071 217 L CA 2.055 56.887 54.840 -0.014 0.000 0.749 217 L CB -0.432 41.613 42.059 -0.024 0.000 0.890 217 L HN 0.496 nan 8.230 nan 0.000 0.431 218 R N -0.106 120.411 120.500 0.028 0.000 2.091 218 R HA -0.212 4.128 4.340 0.000 0.000 0.238 218 R C 2.348 178.667 176.300 0.032 0.000 1.136 218 R CA 1.678 57.805 56.100 0.045 0.000 0.959 218 R CB -0.151 30.185 30.300 0.060 0.000 0.856 218 R HN 0.400 nan 8.270 nan 0.000 0.437 219 R N 0.057 120.570 120.500 0.022 0.000 2.092 219 R HA -0.090 4.250 4.340 0.000 0.000 0.231 219 R C 2.458 178.767 176.300 0.015 0.000 1.119 219 R CA 1.209 57.319 56.100 0.017 0.000 0.970 219 R CB -0.312 29.995 30.300 0.013 0.000 0.864 219 R HN 0.249 nan 8.270 nan 0.000 0.440 220 L N 0.586 121.816 121.223 0.012 0.000 2.046 220 L HA -0.191 4.149 4.340 0.000 0.000 0.208 220 L C 2.338 179.217 176.870 0.016 0.000 1.077 220 L CA 1.261 56.108 54.840 0.011 0.000 0.747 220 L CB -0.303 41.759 42.059 0.006 0.000 0.896 220 L HN 0.181 nan 8.230 nan 0.000 0.432 221 L N -0.837 120.398 121.223 0.021 0.000 2.093 221 L HA -0.208 4.132 4.340 0.000 0.000 0.208 221 L C 2.450 179.335 176.870 0.025 0.000 1.085 221 L CA 1.206 56.062 54.840 0.026 0.000 0.755 221 L CB -0.442 41.637 42.059 0.034 0.000 0.904 221 L HN 0.275 nan 8.230 nan 0.000 0.435 222 E N -0.009 120.206 120.200 0.025 0.000 2.110 222 E HA -0.155 4.195 4.350 0.000 0.000 0.193 222 E C 2.071 178.681 176.600 0.017 0.000 0.988 222 E CA 0.953 57.366 56.400 0.022 0.000 0.804 222 E CB -0.221 29.492 29.700 0.022 0.000 0.745 222 E HN 0.517 nan 8.360 nan 0.000 0.458 223 G N -0.516 108.293 108.800 0.015 0.000 2.776 223 G HA2 0.060 4.020 3.960 0.000 0.000 0.209 223 G HA3 0.060 4.020 3.960 0.000 0.000 0.209 223 G C 0.985 175.893 174.900 0.012 0.000 1.145 223 G CA 0.374 45.482 45.100 0.013 0.000 0.791 223 G HN 0.417 nan 8.290 nan 0.000 0.530 224 G N -1.419 107.390 108.800 0.014 0.000 2.144 224 G HA2 0.141 4.101 3.960 0.000 0.000 0.218 224 G HA3 0.141 4.101 3.960 0.000 0.000 0.218 224 G C 0.519 175.429 174.900 0.015 0.000 0.988 224 G CA 0.145 45.254 45.100 0.014 0.000 0.659 224 G HN 1.383 nan 8.290 nan 0.000 0.522 225 A N 0.254 123.084 122.820 0.016 0.000 2.567 225 A HA 0.399 4.719 4.320 0.000 0.000 0.240 225 A C 0.557 178.155 177.584 0.023 0.000 1.053 225 A CA 0.981 53.029 52.037 0.017 0.000 0.755 225 A CB 0.243 19.253 19.000 0.016 0.000 0.978 225 A HN 0.510 nan 8.150 nan 0.000 0.507 226 D N 2.453 122.867 120.400 0.024 0.000 2.435 226 D HA 0.473 5.114 4.640 0.000 0.000 0.230 226 D C -0.616 175.714 176.300 0.050 0.000 1.215 226 D CA 0.533 54.553 54.000 0.033 0.000 0.947 226 D CB -0.541 40.274 40.800 0.026 0.000 1.048 226 D HN 0.412 nan 8.370 nan 0.000 0.512 227 L N 2.284 123.544 121.223 0.063 0.000 2.506 227 L HA 0.351 4.691 4.340 0.000 0.000 0.257 227 L C -0.386 176.538 176.870 0.090 0.000 0.964 227 L CA -0.959 53.935 54.840 0.090 0.000 0.836 227 L CB 2.390 44.484 42.059 0.059 0.000 1.384 227 L HN 0.027 nan 8.230 nan 0.000 0.410 228 E N 1.957 122.240 120.200 0.138 0.000 2.191 228 E HA 0.674 5.024 4.350 0.000 0.000 0.274 228 E C -1.177 175.435 176.600 0.021 0.000 0.948 228 E CA -0.558 55.848 56.400 0.010 0.000 0.802 228 E CB 2.867 32.436 29.700 -0.217 0.000 1.137 228 E HN 0.195 nan 8.360 nan 0.000 0.397 229 V N 0.680 120.579 119.914 -0.024 0.000 2.686 229 V HA 0.712 4.832 4.120 0.000 0.000 0.306 229 V C -0.681 175.385 176.094 -0.046 0.000 1.065 229 V CA -0.998 61.291 62.300 -0.019 0.000 0.894 229 V CB 1.911 33.727 31.823 -0.011 0.000 1.004 229 V HN 0.738 nan 8.190 nan 0.000 0.424 230 A N 5.730 128.518 122.820 -0.054 0.000 2.332 230 A HA 0.907 5.227 4.320 0.000 0.000 0.300 230 A C -1.120 176.412 177.584 -0.085 0.000 1.153 230 A CA -0.401 51.604 52.037 -0.053 0.000 0.764 230 A CB 0.822 19.783 19.000 -0.065 0.000 1.174 230 A HN 0.784 nan 8.150 nan 0.000 0.467 231 L N 2.061 123.186 121.223 -0.163 0.000 2.362 231 L HA 0.440 4.780 4.340 0.000 0.000 0.275 231 L C 0.193 176.827 176.870 -0.393 0.000 0.998 231 L CA -0.417 54.146 54.840 -0.462 0.000 0.820 231 L CB 2.196 43.626 42.059 -1.048 0.000 1.270 231 L HN 0.885 nan 8.230 nan 0.000 0.415 232 D N 1.323 121.478 120.400 -0.408 0.000 2.449 232 D HA 0.111 4.752 4.640 0.000 0.000 0.210 232 D C -0.304 175.726 176.300 -0.451 0.000 1.094 232 D CA 0.250 54.036 54.000 -0.355 0.000 0.846 232 D CB 0.979 41.457 40.800 -0.537 0.000 1.003 232 D HN 0.195 nan 8.370 nan 0.000 0.504 233 V N -1.901 117.594 119.914 -0.698 0.000 2.709 233 V HA 0.813 4.933 4.120 0.000 0.000 0.308 233 V C -1.526 174.204 176.094 -0.606 0.000 1.062 233 V CA -0.872 61.111 62.300 -0.528 0.000 0.901 233 V CB 1.222 32.748 31.823 -0.496 0.000 1.003 233 V HN 0.013 nan 8.190 nan 0.000 0.425 234 W N 0.618 121.917 121.300 -0.002 0.000 3.022 234 W HA 0.632 5.292 4.660 0.000 0.000 0.335 234 W C -0.100 176.430 176.519 0.019 0.000 1.133 234 W CA -0.482 56.881 57.345 0.031 0.000 1.219 234 W CB 1.597 31.112 29.460 0.091 0.000 1.409 234 W HN 0.632 nan 8.180 nan 0.000 0.507 235 E N 0.969 121.309 120.200 0.233 0.000 2.376 235 E HA 0.372 4.722 4.350 0.000 0.000 0.266 235 E C 0.906 177.593 176.600 0.144 0.000 1.009 235 E CA 1.029 57.524 56.400 0.158 0.000 0.902 235 E CB 0.718 30.500 29.700 0.137 0.000 0.972 235 E HN 0.839 nan 8.360 nan 0.000 0.439 236 G N 3.115 111.963 108.800 0.080 0.000 2.141 236 G HA2 -0.299 3.661 3.960 0.000 0.000 0.242 236 G HA3 -0.299 3.661 3.960 0.000 0.000 0.242 236 G C 0.022 174.885 174.900 -0.062 0.000 0.982 236 G CA -0.130 44.980 45.100 0.017 0.000 0.662 236 G HN 0.587 nan 8.290 nan 0.000 0.527 237 E N 0.926 121.093 120.200 -0.055 0.000 2.502 237 E HA 0.185 4.535 4.350 0.000 0.000 0.261 237 E C -0.898 175.530 176.600 -0.287 0.000 0.974 237 E CA -0.321 55.916 56.400 -0.271 0.000 0.936 237 E CB 0.876 30.543 29.700 -0.056 0.000 0.926 237 E HN 0.245 nan 8.360 nan 0.000 0.459 238 P HA -0.058 nan 4.420 nan 0.000 0.253 238 P C -0.229 176.585 177.300 -0.810 0.000 1.281 238 P CA 0.396 62.843 63.100 -1.089 0.000 0.792 238 P CB 0.315 31.705 31.700 -0.517 0.000 1.193 239 Q N 1.177 120.719 119.800 -0.429 0.000 2.810 239 Q HA 0.478 4.818 4.340 0.000 0.000 0.236 239 Q C -0.328 175.547 176.000 -0.208 0.000 1.278 239 Q CA -0.423 55.232 55.803 -0.246 0.000 1.065 239 Q CB -0.390 28.267 28.738 -0.136 0.000 1.364 239 Q HN 0.119 nan 8.270 nan 0.000 0.570 240 A N 2.309 124.962 122.820 -0.278 0.000 2.462 240 A HA 0.112 4.432 4.320 0.000 0.000 0.243 240 A C -0.103 177.364 177.584 -0.194 0.000 1.076 240 A CA -0.295 51.541 52.037 -0.335 0.000 0.773 240 A CB 0.254 18.811 19.000 -0.738 0.000 1.010 240 A HN 0.672 nan 8.150 nan 0.000 0.493 241 D N 2.905 123.278 120.400 -0.045 0.000 2.342 241 D HA 0.207 4.847 4.640 0.000 0.000 0.260 241 D C -1.650 174.639 176.300 -0.018 0.000 1.278 241 D CA -1.742 52.270 54.000 0.019 0.000 0.910 241 D CB 0.942 41.818 40.800 0.126 0.000 1.079 241 D HN 0.148 nan 8.370 nan 0.000 0.496 242 P HA -0.044 nan 4.420 nan 0.000 0.222 242 P C 0.832 178.134 177.300 0.003 0.000 1.153 242 P CA 0.648 63.708 63.100 -0.067 0.000 0.798 242 P CB 0.491 32.139 31.700 -0.086 0.000 0.796 243 E N -0.755 119.461 120.200 0.026 0.000 2.152 243 E HA -0.094 4.256 4.350 0.000 0.000 0.192 243 E C 1.750 178.402 176.600 0.087 0.000 0.983 243 E CA 0.487 56.914 56.400 0.045 0.000 0.818 243 E CB -1.100 28.621 29.700 0.035 0.000 0.758 243 E HN 0.098 nan 8.360 nan 0.000 0.467 244 L N 0.466 121.769 121.223 0.133 0.000 2.005 244 L HA -0.036 4.304 4.340 0.000 0.000 0.207 244 L C 2.051 179.092 176.870 0.285 0.000 1.072 244 L CA 2.141 57.108 54.840 0.211 0.000 0.744 244 L CB -1.044 41.192 42.059 0.296 0.000 0.895 244 L HN 0.100 nan 8.230 nan 0.000 0.433 245 A N -0.171 122.854 122.820 0.341 0.000 1.917 245 A HA -0.227 4.093 4.320 0.000 0.000 0.219 245 A C 2.448 180.181 177.584 0.248 0.000 1.182 245 A CA 2.233 54.512 52.037 0.402 0.000 0.633 245 A CB -1.381 17.737 19.000 0.198 0.000 0.819 245 A HN 0.635 nan 8.150 nan 0.000 0.448 246 A N -1.202 121.701 122.820 0.138 0.000 2.024 246 A HA -0.132 4.188 4.320 0.000 0.000 0.220 246 A C 2.105 179.742 177.584 0.089 0.000 1.164 246 A CA 1.941 54.032 52.037 0.090 0.000 0.643 246 A CB -0.302 18.727 19.000 0.050 0.000 0.806 246 A HN 0.410 nan 8.150 nan 0.000 0.451 247 R N -1.661 118.903 120.500 0.105 0.000 2.334 247 R HA 0.198 4.538 4.340 0.000 0.000 0.216 247 R C -0.329 176.020 176.300 0.082 0.000 0.905 247 R CA 0.093 56.241 56.100 0.080 0.000 1.064 247 R CB -0.374 29.969 30.300 0.071 0.000 1.046 247 R HN 0.477 nan 8.270 nan 0.000 0.508 248 C N 0.435 119.810 119.300 0.125 0.000 2.435 248 C HA 0.203 4.663 4.460 0.000 0.000 0.375 248 C C 2.163 177.196 174.990 0.072 0.000 1.281 248 C CA -0.906 58.174 59.018 0.104 0.000 1.963 248 C CB 0.200 28.045 27.740 0.175 0.000 2.490 248 C HN 0.508 nan 8.230 nan 0.000 0.557 249 L N 2.892 124.120 121.223 0.008 0.000 2.046 249 L HA 0.018 4.358 4.340 0.000 0.000 0.208 249 L C 0.366 177.229 176.870 -0.012 0.000 1.077 249 L CA 1.645 56.465 54.840 -0.032 0.000 0.747 249 L CB 0.010 42.000 42.059 -0.115 0.000 0.896 249 L HN 0.566 nan 8.230 nan 0.000 0.432 250 I N -0.041 120.527 120.570 -0.003 0.000 2.465 250 I HA 0.436 4.606 4.170 0.000 0.000 0.291 250 I C -0.405 175.787 176.117 0.126 0.000 1.014 250 I CA -0.314 61.001 61.300 0.025 0.000 1.093 250 I CB 1.464 39.416 38.000 -0.079 0.000 1.267 250 I HN -0.042 nan 8.210 nan 0.000 0.431 251 A N 4.637 127.590 122.820 0.222 0.000 2.402 251 A HA 0.828 5.148 4.320 0.000 0.000 0.291 251 A C -0.375 177.272 177.584 0.106 0.000 1.051 251 A CA -0.433 51.826 52.037 0.370 0.000 0.716 251 A CB 1.505 20.913 19.000 0.681 0.000 1.223 251 A HN 0.753 nan 8.150 nan 0.000 0.425 252 T N -0.154 114.309 114.554 -0.152 0.000 2.883 252 T HA 0.764 5.114 4.350 0.000 0.000 0.301 252 T C -3.119 171.171 174.700 -0.684 0.000 1.158 252 T CA -1.881 59.959 62.100 -0.433 0.000 1.007 252 T CB 2.163 71.043 68.868 0.018 0.000 1.186 252 T HN 0.267 nan 8.240 nan 0.000 0.499 253 P HA 0.184 nan 4.420 nan 0.000 0.220 253 P C 0.053 177.054 177.300 -0.499 0.000 1.806 253 P CA 0.226 62.731 63.100 -0.991 0.000 0.976 253 P CB -1.388 29.662 31.700 -1.083 0.000 1.952 254 H N 1.671 120.566 119.070 -0.291 0.000 2.677 254 H HA -0.170 4.386 4.556 0.000 0.000 0.321 254 H C 0.096 175.108 175.328 -0.527 0.000 1.171 254 H CA -0.163 55.732 56.048 -0.254 0.000 1.139 254 H CB -0.919 28.841 29.762 -0.004 0.000 1.515 254 H HN 0.265 nan 8.280 nan 0.000 0.423 255 I N -2.838 117.455 120.570 -0.461 0.000 4.147 255 I HA 0.447 4.617 4.170 0.000 0.000 0.329 255 I C 1.869 177.677 176.117 -0.515 0.000 1.424 255 I CA 0.390 61.218 61.300 -0.786 0.000 1.127 255 I CB -0.153 37.257 38.000 -0.982 0.000 1.128 255 I HN 0.255 nan 8.210 nan 0.000 0.417 256 A N 1.737 124.267 122.820 -0.483 0.000 1.917 256 A HA -0.010 4.310 4.320 0.000 0.000 0.219 256 A C 2.134 179.619 177.584 -0.164 0.000 1.182 256 A CA 1.890 53.627 52.037 -0.499 0.000 0.633 256 A CB -1.371 17.137 19.000 -0.820 0.000 0.819 256 A HN 0.569 nan 8.150 nan 0.000 0.448 257 G N -3.283 105.472 108.800 -0.074 0.000 3.383 257 G HA2 0.279 4.239 3.960 0.000 0.000 0.251 257 G HA3 0.279 4.239 3.960 0.000 0.000 0.251 257 G C 0.229 175.167 174.900 0.062 0.000 1.203 257 G CA -0.098 45.013 45.100 0.018 0.000 0.852 257 G HN 0.398 nan 8.290 nan 0.000 0.531 258 Y N 2.175 122.296 120.300 -0.299 0.000 2.718 258 Y HA 0.228 4.778 4.550 0.000 0.000 0.322 258 Y C 1.535 177.336 175.900 -0.165 0.000 1.122 258 Y CA -1.486 56.410 58.100 -0.340 0.000 1.348 258 Y CB -0.450 37.548 38.460 -0.771 0.000 1.174 258 Y HN 0.208 nan 8.280 nan 0.000 0.523 259 S N -1.117 114.562 115.700 -0.036 0.000 2.572 259 S HA 0.015 4.485 4.470 0.000 0.000 0.279 259 S C 1.486 176.054 174.600 -0.053 0.000 1.341 259 S CA -0.605 57.573 58.200 -0.036 0.000 1.043 259 S CB 0.974 64.137 63.200 -0.062 0.000 0.887 259 S HN 0.609 nan 8.310 nan 0.000 0.516 260 L N 1.368 122.558 121.223 -0.054 0.000 2.042 260 L HA -0.166 4.174 4.340 0.000 0.000 0.210 260 L C 2.702 179.528 176.870 -0.074 0.000 1.076 260 L CA 1.963 56.758 54.840 -0.075 0.000 0.749 260 L CB -0.547 41.446 42.059 -0.110 0.000 0.893 260 L HN 0.935 nan 8.230 nan 0.000 0.432 261 E N -0.522 119.639 120.200 -0.065 0.000 2.208 261 E HA -0.122 4.228 4.350 0.000 0.000 0.193 261 E C 2.075 178.645 176.600 -0.050 0.000 0.988 261 E CA 1.050 57.421 56.400 -0.048 0.000 0.828 261 E CB -0.845 28.834 29.700 -0.035 0.000 0.763 261 E HN 0.560 nan 8.360 nan 0.000 0.478 262 G N 2.461 111.223 108.800 -0.063 0.000 2.440 262 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 262 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 262 G C 1.646 176.493 174.900 -0.088 0.000 1.154 262 G CA 1.163 46.220 45.100 -0.071 0.000 0.767 262 G HN 0.292 nan 8.290 nan 0.000 0.552 263 K N 0.108 120.439 120.400 -0.115 0.000 2.097 263 K HA 0.084 4.404 4.320 0.000 0.000 0.205 263 K C 2.481 179.036 176.600 -0.076 0.000 1.050 263 K CA 0.751 56.965 56.287 -0.121 0.000 0.938 263 K CB -0.303 32.109 32.500 -0.147 0.000 0.718 263 K HN 0.297 nan 8.250 nan 0.000 0.442 264 L N 0.583 121.774 121.223 -0.053 0.000 2.044 264 L HA -0.086 4.254 4.340 0.000 0.000 0.205 264 L C 2.676 179.512 176.870 -0.057 0.000 1.075 264 L CA 1.025 55.852 54.840 -0.023 0.000 0.747 264 L CB -0.431 41.635 42.059 0.012 0.000 0.903 264 L HN 0.139 nan 8.230 nan 0.000 0.435 265 R N 0.230 120.700 120.500 -0.051 0.000 2.105 265 R HA -0.147 4.194 4.340 0.000 0.000 0.239 265 R C 2.318 178.572 176.300 -0.076 0.000 1.135 265 R CA 1.290 57.356 56.100 -0.057 0.000 0.967 265 R CB -0.605 29.675 30.300 -0.032 0.000 0.861 265 R HN 0.475 nan 8.270 nan 0.000 0.442 266 G N -0.153 108.607 108.800 -0.067 0.000 2.514 266 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 266 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 266 G C 1.338 176.199 174.900 -0.065 0.000 1.198 266 G CA 1.485 46.555 45.100 -0.050 0.000 0.780 266 G HN 0.290 nan 8.290 nan 0.000 0.565 267 T N 1.665 116.150 114.554 -0.114 0.000 2.746 267 T HA 0.044 4.394 4.350 0.000 0.000 0.267 267 T C 2.803 177.238 174.700 -0.441 0.000 1.039 267 T CA 1.576 63.578 62.100 -0.164 0.000 1.142 267 T CB -0.415 68.377 68.868 -0.127 0.000 0.866 267 T HN 0.395 nan 8.240 nan 0.000 0.444 268 A N 1.397 123.832 122.820 -0.642 0.000 1.902 268 A HA -0.174 4.146 4.320 0.000 0.000 0.217 268 A C 2.300 179.751 177.584 -0.222 0.000 1.181 268 A CA 1.533 53.106 52.037 -0.773 0.000 0.623 268 A CB -0.621 18.156 19.000 -0.371 0.000 0.818 268 A HN 0.547 nan 8.150 nan 0.000 0.443 269 Q N -0.632 119.109 119.800 -0.098 0.000 2.079 269 Q HA -0.054 4.286 4.340 0.000 0.000 0.200 269 Q C 2.034 178.077 176.000 0.071 0.000 0.974 269 Q CA 1.361 57.167 55.803 0.004 0.000 0.840 269 Q CB -0.300 28.443 28.738 0.008 0.000 0.898 269 Q HN 0.738 nan 8.270 nan 0.000 0.430 270 I N -0.035 120.596 120.570 0.102 0.000 2.208 270 I HA -0.331 3.839 4.170 0.000 0.000 0.245 270 I C 2.300 178.626 176.117 0.347 0.000 1.097 270 I CA 1.428 62.884 61.300 0.260 0.000 1.363 270 I CB -0.368 37.797 38.000 0.274 0.000 1.051 270 I HN 0.244 nan 8.210 nan 0.000 0.413 271 Y N 1.743 122.092 120.300 0.082 0.000 2.165 271 Y HA -0.316 4.234 4.550 0.000 0.000 0.286 271 Y C 2.621 178.569 175.900 0.080 0.000 1.155 271 Y CA 1.762 59.846 58.100 -0.027 0.000 1.164 271 Y CB -0.390 37.887 38.460 -0.306 0.000 0.978 271 Y HN 0.188 nan 8.280 nan 0.000 0.513 272 Q N -0.157 119.653 119.800 0.016 0.000 2.084 272 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 272 Q C 2.540 178.520 176.000 -0.033 0.000 0.978 272 Q CA 1.483 57.251 55.803 -0.058 0.000 0.844 272 Q CB -0.397 28.364 28.738 0.038 0.000 0.898 272 Q HN 0.630 nan 8.270 nan 0.000 0.426 273 A N 0.285 123.153 122.820 0.081 0.000 1.902 273 A HA -0.220 4.100 4.320 0.000 0.000 0.217 273 A C 1.907 179.608 177.584 0.195 0.000 1.181 273 A CA 1.366 53.501 52.037 0.163 0.000 0.623 273 A CB -0.865 18.290 19.000 0.259 0.000 0.818 273 A HN 0.556 nan 8.150 nan 0.000 0.443 274 Y N -0.021 120.230 120.300 -0.082 0.000 2.181 274 Y HA -0.272 4.278 4.550 0.000 0.000 0.288 274 Y C 2.450 178.241 175.900 -0.182 0.000 1.146 274 Y CA 1.695 59.530 58.100 -0.441 0.000 1.164 274 Y CB -0.680 37.498 38.460 -0.471 0.000 0.982 274 Y HN 0.350 nan 8.280 nan 0.000 0.515 275 C N 0.482 119.626 119.300 -0.260 0.000 2.440 275 C HA -0.079 4.381 4.460 0.000 0.000 0.278 275 C C 3.053 177.901 174.990 -0.236 0.000 1.295 275 C CA 1.086 59.899 59.018 -0.341 0.000 1.738 275 C CB -1.736 25.764 27.740 -0.400 0.000 1.987 275 C HN 0.761 nan 8.230 nan 0.000 0.492 276 A N -0.657 122.090 122.820 -0.122 0.000 1.873 276 A HA -0.221 4.099 4.320 0.000 0.000 0.215 276 A C 1.928 179.494 177.584 -0.030 0.000 1.186 276 A CA 1.506 53.507 52.037 -0.060 0.000 0.616 276 A CB -0.995 18.000 19.000 -0.008 0.000 0.823 276 A HN 0.761 nan 8.150 nan 0.000 0.442 277 W N 0.858 122.055 121.300 -0.172 0.000 2.338 277 W HA -0.132 4.528 4.660 0.000 0.000 0.304 277 W C 2.052 178.438 176.519 -0.222 0.000 1.212 277 W CA 1.811 59.072 57.345 -0.141 0.000 1.264 277 W CB -0.136 29.300 29.460 -0.040 0.000 1.142 277 W HN 0.180 nan 8.180 nan 0.000 0.512 278 R N 0.022 120.168 120.500 -0.589 0.000 2.275 278 R HA 0.114 4.454 4.340 0.000 0.000 0.199 278 R C 1.331 177.358 176.300 -0.454 0.000 0.989 278 R CA 0.828 56.466 56.100 -0.769 0.000 1.016 278 R CB -0.678 29.137 30.300 -0.808 0.000 0.918 278 R HN 0.273 nan 8.270 nan 0.000 0.473 279 G N 2.671 111.282 108.800 -0.316 0.000 2.314 279 G HA2 -0.251 3.709 3.960 0.000 0.000 0.292 279 G HA3 -0.251 3.709 3.960 0.000 0.000 0.292 279 G C 0.049 174.838 174.900 -0.184 0.000 1.059 279 G CA 0.639 45.614 45.100 -0.210 0.000 0.982 279 G HN 0.465 nan 8.290 nan 0.000 0.505 280 I N -2.961 117.495 120.570 -0.190 0.000 2.846 280 I HA 0.920 5.090 4.170 0.000 0.000 0.307 280 I C 0.483 176.533 176.117 -0.112 0.000 1.053 280 I CA -1.338 59.878 61.300 -0.141 0.000 1.050 280 I CB 2.027 39.944 38.000 -0.140 0.000 1.239 280 I HN 0.407 nan 8.210 nan 0.000 0.439 281 A N 2.545 125.323 122.820 -0.069 0.000 2.407 281 A HA 0.299 4.619 4.320 0.000 0.000 0.248 281 A C 0.012 177.581 177.584 -0.025 0.000 1.082 281 A CA -0.283 51.728 52.037 -0.043 0.000 0.785 281 A CB 0.022 19.009 19.000 -0.021 0.000 1.020 281 A HN 0.822 nan 8.150 nan 0.000 0.489 282 E N 0.518 120.715 120.200 -0.005 0.000 2.324 282 E HA 0.186 4.536 4.350 0.000 0.000 0.271 282 E C 0.585 177.275 176.600 0.150 0.000 1.028 282 E CA -0.021 56.426 56.400 0.079 0.000 0.890 282 E CB 0.822 30.583 29.700 0.101 0.000 1.004 282 E HN 0.639 nan 8.360 nan 0.000 0.431 283 R N 1.640 122.299 120.500 0.265 0.000 2.119 283 R HA 0.143 4.483 4.340 0.000 0.000 0.202 283 R C 0.215 176.540 176.300 0.043 0.000 1.114 283 R CA 0.092 56.268 56.100 0.127 0.000 1.089 283 R CB 0.353 30.711 30.300 0.098 0.000 1.000 283 R HN 0.239 nan 8.270 nan 0.000 0.487 284 V N 2.075 121.968 119.914 -0.035 0.000 2.644 284 V HA 0.291 4.411 4.120 0.000 0.000 0.295 284 V C 0.171 176.233 176.094 -0.053 0.000 1.053 284 V CA -0.523 61.579 62.300 -0.329 0.000 0.987 284 V CB 1.516 32.763 31.823 -0.960 0.000 1.006 284 V HN 0.391 nan 8.190 nan 0.000 0.472 285 S N 2.743 118.409 115.700 -0.058 0.000 2.661 285 S HA 0.547 5.017 4.470 0.000 0.000 0.285 285 S C 0.298 175.028 174.600 0.216 0.000 1.138 285 S CA -0.702 57.604 58.200 0.177 0.000 0.855 285 S CB 1.680 64.943 63.200 0.105 0.000 1.136 285 S HN 0.513 nan 8.310 nan 0.000 0.484 286 L N 1.501 122.886 121.223 0.270 0.000 2.081 286 L HA -0.161 4.179 4.340 0.000 0.000 0.212 286 L C 2.725 179.659 176.870 0.106 0.000 1.080 286 L CA 2.533 57.506 54.840 0.221 0.000 0.754 286 L CB -1.234 40.897 42.059 0.120 0.000 0.893 286 L HN 0.960 nan 8.230 nan 0.000 0.433 287 Q N -1.936 117.900 119.800 0.059 0.000 2.234 287 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 287 Q C 1.403 177.397 176.000 -0.009 0.000 0.980 287 Q CA 1.788 57.603 55.803 0.020 0.000 0.869 287 Q CB -0.630 28.116 28.738 0.013 0.000 0.912 287 Q HN 0.468 nan 8.270 nan 0.000 0.436 288 D N 0.953 121.327 120.400 -0.044 0.000 2.219 288 D HA -0.096 4.545 4.640 0.000 0.000 0.205 288 D C 1.825 178.070 176.300 -0.092 0.000 0.970 288 D CA 1.684 55.622 54.000 -0.103 0.000 0.851 288 D CB 0.391 41.062 40.800 -0.215 0.000 0.943 288 D HN 0.448 nan 8.370 nan 0.000 0.488 289 V N -1.995 117.892 119.914 -0.046 0.000 3.477 289 V HA 0.256 4.377 4.120 0.000 0.000 0.297 289 V C 0.491 176.594 176.094 0.015 0.000 1.433 289 V CA -0.506 61.787 62.300 -0.012 0.000 1.052 289 V CB -0.073 31.776 31.823 0.044 0.000 0.895 289 V HN -0.121 nan 8.190 nan 0.000 0.438 290 L N 4.602 125.835 121.223 0.016 0.000 2.361 290 L HA 0.559 4.900 4.340 0.000 0.000 0.278 290 L C -1.732 175.138 176.870 -0.001 0.000 1.113 290 L CA -1.624 53.222 54.840 0.009 0.000 0.849 290 L CB 0.430 42.497 42.059 0.013 0.000 1.155 290 L HN 0.190 nan 8.230 nan 0.000 0.452 291 P HA 0.141 nan 4.420 nan 0.000 0.274 291 P C -0.827 176.473 177.300 0.001 0.000 1.231 291 P CA -0.546 62.552 63.100 -0.003 0.000 0.790 291 P CB 0.561 32.248 31.700 -0.022 0.000 0.951 292 E N 0.700 120.918 120.200 0.031 0.000 2.437 292 E HA 0.055 4.405 4.350 0.000 0.000 0.263 292 E C 0.454 177.085 176.600 0.051 0.000 1.030 292 E CA 0.348 56.777 56.400 0.049 0.000 0.934 292 E CB 0.014 29.761 29.700 0.078 0.000 0.943 292 E HN 0.508 nan 8.360 nan 0.000 0.444 293 T N -0.822 113.762 114.554 0.050 0.000 2.900 293 T HA 0.015 4.365 4.350 0.000 0.000 0.307 293 T C 0.831 175.657 174.700 0.211 0.000 1.065 293 T CA -0.531 61.601 62.100 0.054 0.000 1.105 293 T CB 0.617 69.515 68.868 0.051 0.000 0.979 293 T HN 0.437 nan 8.240 nan 0.000 0.544 294 W N 0.837 122.147 121.300 0.017 0.000 2.441 294 W HA 0.239 4.899 4.660 0.000 0.000 0.302 294 W C 0.906 177.436 176.519 0.017 0.000 1.191 294 W CA -0.118 57.237 57.345 0.016 0.000 1.327 294 W CB -0.959 28.511 29.460 0.016 0.000 1.128 294 W HN 0.527 nan 8.180 nan 0.000 0.522 295 L N 0.979 122.359 121.223 0.261 0.000 2.268 295 L HA 0.469 4.809 4.340 0.000 0.000 0.289 295 L C 1.165 178.099 176.870 0.108 0.000 1.064 295 L CA -0.167 54.764 54.840 0.152 0.000 0.824 295 L CB 0.732 42.869 42.059 0.130 0.000 1.202 295 L HN -0.006 nan 8.230 nan 0.000 0.433 296 A N 3.916 126.790 122.820 0.090 0.000 1.877 296 A HA 0.443 4.763 4.320 0.000 0.000 0.216 296 A C 1.073 178.689 177.584 0.053 0.000 1.186 296 A CA 1.291 53.368 52.037 0.066 0.000 0.620 296 A CB -0.724 18.310 19.000 0.056 0.000 0.822 296 A HN 0.929 nan 8.150 nan 0.000 0.443 297 G N -3.054 105.778 108.800 0.053 0.000 2.451 297 G HA2 0.491 4.451 3.960 0.000 0.000 0.292 297 G HA3 0.491 4.451 3.960 0.000 0.000 0.292 297 G C -2.010 172.918 174.900 0.048 0.000 1.427 297 G CA -0.617 44.510 45.100 0.045 0.000 0.792 297 G HN 0.315 nan 8.290 nan 0.000 0.498 298 L N 0.131 121.382 121.223 0.047 0.000 2.354 298 L HA 0.660 5.000 4.340 0.000 0.000 0.269 298 L C -0.004 176.900 176.870 0.056 0.000 1.005 298 L CA -0.618 54.255 54.840 0.055 0.000 0.819 298 L CB 2.252 44.346 42.059 0.058 0.000 1.311 298 L HN 0.642 nan 8.230 nan 0.000 0.423 299 Q N 3.036 122.873 119.800 0.063 0.000 2.341 299 Q HA 0.584 4.924 4.340 0.000 0.000 0.268 299 Q C -1.692 174.353 176.000 0.075 0.000 1.013 299 Q CA -0.520 55.318 55.803 0.059 0.000 0.798 299 Q CB 1.155 29.921 28.738 0.046 0.000 1.253 299 Q HN 0.578 nan 8.270 nan 0.000 0.457 300 L N 3.074 124.343 121.223 0.077 0.000 2.325 300 L HA 0.469 4.809 4.340 0.000 0.000 0.279 300 L C 0.096 177.001 176.870 0.059 0.000 1.054 300 L CA -1.030 53.865 54.840 0.092 0.000 0.804 300 L CB 1.146 43.272 42.059 0.112 0.000 1.200 300 L HN 0.547 nan 8.230 nan 0.000 0.436 301 N N 3.202 121.929 118.700 0.045 0.000 2.530 301 N HA 0.186 4.926 4.740 0.000 0.000 0.277 301 N C -1.563 173.960 175.510 0.023 0.000 1.168 301 N CA -1.587 51.477 53.050 0.023 0.000 0.979 301 N CB 1.212 39.702 38.487 0.004 0.000 1.141 301 N HN 0.345 nan 8.380 nan 0.000 0.459 302 P HA -0.138 nan 4.420 nan 0.000 0.217 302 P C 0.919 178.229 177.300 0.016 0.000 1.148 302 P CA 1.280 64.391 63.100 0.019 0.000 0.834 302 P CB 0.122 31.830 31.700 0.013 0.000 0.783 303 G N -1.269 107.533 108.800 0.004 0.000 2.920 303 G HA2 -0.069 3.891 3.960 0.000 0.000 0.208 303 G HA3 -0.069 3.891 3.960 0.000 0.000 0.208 303 G C 0.348 175.242 174.900 -0.011 0.000 1.159 303 G CA -0.255 44.842 45.100 -0.005 0.000 0.784 303 G HN 0.375 nan 8.290 nan 0.000 0.535 304 C N 1.497 120.800 119.300 0.006 0.000 2.596 304 C HA 0.186 4.646 4.460 0.000 0.000 0.414 304 C C 0.734 175.759 174.990 0.059 0.000 1.396 304 C CA -0.945 58.085 59.018 0.020 0.000 1.698 304 C CB -0.380 27.419 27.740 0.098 0.000 2.572 304 C HN 0.540 nan 8.230 nan 0.000 0.604 305 D N 6.346 126.778 120.400 0.055 0.000 2.434 305 D HA 0.147 4.787 4.640 0.000 0.000 0.252 305 D C -1.371 175.049 176.300 0.199 0.000 1.185 305 D CA -0.991 53.078 54.000 0.116 0.000 0.886 305 D CB 0.985 41.857 40.800 0.120 0.000 1.148 305 D HN 0.402 nan 8.370 nan 0.000 0.483 306 P HA -0.176 nan 4.420 nan 0.000 0.215 306 P C 0.903 178.317 177.300 0.190 0.000 1.157 306 P CA 1.760 64.953 63.100 0.155 0.000 0.874 306 P CB 0.085 31.860 31.700 0.126 0.000 0.790 307 A N -1.839 121.105 122.820 0.208 0.000 1.933 307 A HA -0.184 4.136 4.320 0.000 0.000 0.218 307 A C 2.198 179.911 177.584 0.216 0.000 1.175 307 A CA 1.334 53.501 52.037 0.216 0.000 0.628 307 A CB -1.904 17.213 19.000 0.196 0.000 0.814 307 A HN 0.262 nan 8.150 nan 0.000 0.444 308 W N 0.523 121.864 121.300 0.067 0.000 2.381 308 W HA -0.063 4.597 4.660 0.000 0.000 0.301 308 W C 2.449 178.998 176.519 0.049 0.000 1.205 308 W CA 1.999 59.375 57.345 0.052 0.000 1.285 308 W CB -0.067 29.416 29.460 0.040 0.000 1.133 308 W HN 0.355 nan 8.180 nan 0.000 0.521 309 A N 0.246 123.258 122.820 0.320 0.000 1.877 309 A HA -0.224 4.096 4.320 0.000 0.000 0.216 309 A C 1.936 179.519 177.584 -0.003 0.000 1.186 309 A CA 1.818 53.956 52.037 0.168 0.000 0.620 309 A CB -1.294 17.827 19.000 0.201 0.000 0.822 309 A HN 0.431 nan 8.150 nan 0.000 0.443 310 L N -0.162 121.082 121.223 0.035 0.000 2.012 310 L HA -0.144 4.196 4.340 0.000 0.000 0.210 310 L C 2.661 179.502 176.870 -0.048 0.000 1.073 310 L CA 2.516 57.364 54.840 0.013 0.000 0.748 310 L CB -0.705 41.407 42.059 0.087 0.000 0.891 310 L HN 0.343 nan 8.230 nan 0.000 0.431 311 A N -1.630 121.132 122.820 -0.097 0.000 1.902 311 A HA -0.185 4.135 4.320 0.000 0.000 0.217 311 A C 2.264 179.683 177.584 -0.275 0.000 1.181 311 A CA 2.283 54.219 52.037 -0.169 0.000 0.623 311 A CB -1.242 17.637 19.000 -0.201 0.000 0.818 311 A HN 0.544 nan 8.150 nan 0.000 0.443 312 T N 0.577 114.855 114.554 -0.460 0.000 2.737 312 T HA -0.073 4.277 4.350 0.000 0.000 0.265 312 T C 1.844 176.407 174.700 -0.229 0.000 1.038 312 T CA 1.458 63.261 62.100 -0.494 0.000 1.144 312 T CB -0.411 67.927 68.868 -0.883 0.000 0.866 312 T HN 0.358 nan 8.240 nan 0.000 0.434 313 L N 0.403 121.536 121.223 -0.150 0.000 2.012 313 L HA -0.141 4.199 4.340 0.000 0.000 0.210 313 L C 2.963 179.807 176.870 -0.043 0.000 1.073 313 L CA 1.086 55.888 54.840 -0.063 0.000 0.748 313 L CB -0.791 41.250 42.059 -0.031 0.000 0.891 313 L HN 0.386 nan 8.230 nan 0.000 0.431 314 C N -0.265 119.004 119.300 -0.052 0.000 2.436 314 C HA -0.141 4.319 4.460 0.000 0.000 0.277 314 C C 2.946 177.922 174.990 -0.024 0.000 1.241 314 C CA 0.687 59.691 59.018 -0.023 0.000 1.721 314 C CB -0.927 26.797 27.740 -0.027 0.000 2.043 314 C HN 0.427 nan 8.230 nan 0.000 0.472 315 R N 0.942 121.398 120.500 -0.074 0.000 2.120 315 R HA -0.087 4.253 4.340 0.000 0.000 0.234 315 R C 2.330 178.609 176.300 -0.035 0.000 1.123 315 R CA 1.412 57.463 56.100 -0.083 0.000 0.975 315 R CB -0.461 29.765 30.300 -0.124 0.000 0.866 315 R HN 0.561 nan 8.270 nan 0.000 0.446 316 A N 0.461 123.262 122.820 -0.032 0.000 1.978 316 A HA -0.140 4.181 4.320 0.000 0.000 0.220 316 A C 2.208 179.825 177.584 0.055 0.000 1.170 316 A CA 1.564 53.605 52.037 0.008 0.000 0.636 316 A CB -0.275 18.726 19.000 0.001 0.000 0.810 316 A HN 0.137 nan 8.150 nan 0.000 0.448 317 V N -3.083 116.871 119.914 0.067 0.000 2.374 317 V HA 0.098 4.218 4.120 0.000 0.000 0.241 317 V C 0.667 176.880 176.094 0.200 0.000 1.034 317 V CA 1.372 63.739 62.300 0.111 0.000 1.037 317 V CB -0.362 31.519 31.823 0.096 0.000 0.682 317 V HN 0.601 nan 8.190 nan 0.000 0.463 318 Y N 0.569 120.883 120.300 0.023 0.000 2.348 318 Y HA 0.543 5.093 4.550 0.000 0.000 0.321 318 Y C -1.880 174.032 175.900 0.019 0.000 1.163 318 Y CA -1.969 56.154 58.100 0.038 0.000 1.070 318 Y CB 1.372 39.874 38.460 0.069 0.000 1.250 318 Y HN 0.133 nan 8.280 nan 0.000 0.425 319 D N 8.407 128.548 120.400 -0.432 0.000 2.425 319 D HA 0.417 5.058 4.640 0.000 0.000 0.240 319 D C -2.106 173.741 176.300 -0.755 0.000 1.080 319 D CA -2.426 51.250 54.000 -0.540 0.000 0.836 319 D CB 2.635 43.292 40.800 -0.238 0.000 1.125 319 D HN 0.345 nan 8.370 nan 0.000 0.525 320 P HA -0.041 nan 4.420 nan 0.000 0.234 320 P C 1.063 178.269 177.300 -0.156 0.000 1.167 320 P CA 0.307 63.133 63.100 -0.456 0.000 0.763 320 P CB 0.481 31.898 31.700 -0.472 0.000 0.835 321 R N 0.694 121.087 120.500 -0.179 0.000 2.127 321 R HA -0.099 4.241 4.340 0.000 0.000 0.238 321 R C 2.584 178.879 176.300 -0.008 0.000 1.134 321 R CA 1.976 58.030 56.100 -0.077 0.000 0.975 321 R CB -0.791 29.454 30.300 -0.090 0.000 0.865 321 R HN 0.364 nan 8.270 nan 0.000 0.447 322 S N 0.769 116.466 115.700 -0.005 0.000 2.382 322 S HA -0.135 4.335 4.470 0.000 0.000 0.228 322 S C 1.392 176.059 174.600 0.111 0.000 1.027 322 S CA 1.289 59.521 58.200 0.054 0.000 0.991 322 S CB -0.094 63.146 63.200 0.065 0.000 0.823 322 S HN 0.192 nan 8.310 nan 0.000 0.469 323 D N 1.552 122.055 120.400 0.172 0.000 2.162 323 D HA -0.046 4.594 4.640 0.000 0.000 0.203 323 D C 1.761 178.193 176.300 0.220 0.000 0.967 323 D CA 0.966 55.110 54.000 0.241 0.000 0.840 323 D CB -0.556 40.475 40.800 0.383 0.000 0.972 323 D HN 0.472 nan 8.370 nan 0.000 0.482 324 D N 0.897 121.406 120.400 0.181 0.000 2.123 324 D HA -0.160 4.480 4.640 0.000 0.000 0.196 324 D C 1.890 178.306 176.300 0.194 0.000 0.992 324 D CA 1.276 55.397 54.000 0.202 0.000 0.833 324 D CB 0.259 41.133 40.800 0.123 0.000 0.954 324 D HN 0.070 nan 8.370 nan 0.000 0.455 325 A N 1.120 124.015 122.820 0.124 0.000 1.877 325 A HA -0.028 4.292 4.320 0.000 0.000 0.216 325 A C 2.485 180.126 177.584 0.095 0.000 1.186 325 A CA 2.429 54.520 52.037 0.089 0.000 0.620 325 A CB -0.905 18.130 19.000 0.058 0.000 0.822 325 A HN 0.353 nan 8.150 nan 0.000 0.443 326 A N -1.476 121.415 122.820 0.118 0.000 1.933 326 A HA -0.047 4.273 4.320 0.000 0.000 0.218 326 A C 2.033 179.697 177.584 0.133 0.000 1.175 326 A CA 1.622 53.725 52.037 0.110 0.000 0.628 326 A CB -0.685 18.387 19.000 0.119 0.000 0.814 326 A HN 0.637 nan 8.150 nan 0.000 0.444 327 F N 0.792 120.760 119.950 0.029 0.000 2.186 327 F HA -0.125 4.402 4.527 0.000 0.000 0.299 327 F C 2.347 178.148 175.800 0.003 0.000 1.090 327 F CA 1.390 59.394 58.000 0.005 0.000 1.307 327 F CB -0.079 38.937 39.000 0.026 0.000 1.019 327 F HN 0.072 nan 8.300 nan 0.000 0.489 328 R N 0.486 120.975 120.500 -0.018 0.000 2.105 328 R HA -0.123 4.217 4.340 0.000 0.000 0.239 328 R C 2.278 178.482 176.300 -0.160 0.000 1.135 328 R CA 1.399 57.435 56.100 -0.107 0.000 0.967 328 R CB -0.889 29.411 30.300 0.000 0.000 0.861 328 R HN 0.365 nan 8.270 nan 0.000 0.442 329 R N 0.571 121.011 120.500 -0.100 0.000 2.115 329 R HA -0.037 4.303 4.340 0.000 0.000 0.226 329 R C 2.278 178.506 176.300 -0.119 0.000 1.100 329 R CA 1.449 57.499 56.100 -0.083 0.000 0.980 329 R CB -0.266 30.013 30.300 -0.034 0.000 0.875 329 R HN 0.290 nan 8.270 nan 0.000 0.445 330 S N 0.715 116.312 115.700 -0.172 0.000 2.507 330 S HA -0.040 4.430 4.470 0.000 0.000 0.235 330 S C 1.594 176.047 174.600 -0.245 0.000 0.988 330 S CA 0.754 58.847 58.200 -0.178 0.000 0.944 330 S CB -0.154 62.949 63.200 -0.161 0.000 0.762 330 S HN 0.248 nan 8.310 nan 0.000 0.526 331 L N 2.078 123.107 121.223 -0.325 0.000 2.685 331 L HA 0.198 4.538 4.340 0.000 0.000 0.233 331 L C 2.180 178.952 176.870 -0.164 0.000 1.173 331 L CA 0.472 55.136 54.840 -0.292 0.000 0.961 331 L CB -0.386 41.440 42.059 -0.388 0.000 1.217 331 L HN 0.514 nan 8.230 nan 0.000 0.478 332 T N -3.805 110.675 114.554 -0.122 0.000 2.976 332 T HA 0.118 4.468 4.350 0.000 0.000 0.257 332 T C 1.290 175.953 174.700 -0.062 0.000 1.051 332 T CA 0.523 62.575 62.100 -0.080 0.000 1.141 332 T CB -0.070 68.761 68.868 -0.062 0.000 0.881 332 T HN 0.253 nan 8.240 nan 0.000 0.461 333 G N 2.232 110.997 108.800 -0.058 0.000 2.485 333 G HA2 0.446 4.406 3.960 0.000 0.000 0.260 333 G HA3 0.446 4.406 3.960 0.000 0.000 0.260 333 G C -0.449 174.426 174.900 -0.042 0.000 1.459 333 G CA -0.126 44.949 45.100 -0.042 0.000 1.060 333 G HN 0.602 nan 8.290 nan 0.000 0.546 334 D N -1.819 118.561 120.400 -0.033 0.000 2.411 334 D HA 0.291 4.931 4.640 0.000 0.000 0.251 334 D C 1.544 177.824 176.300 -0.035 0.000 1.201 334 D CA -0.016 53.965 54.000 -0.031 0.000 0.996 334 D CB 0.587 41.373 40.800 -0.023 0.000 1.101 334 D HN 0.120 nan 8.370 nan 0.000 0.504 335 S N -0.381 115.299 115.700 -0.034 0.000 2.368 335 S HA -0.256 4.214 4.470 0.000 0.000 0.226 335 S C 2.018 176.597 174.600 -0.034 0.000 1.044 335 S CA 1.834 60.011 58.200 -0.038 0.000 1.062 335 S CB -0.868 62.312 63.200 -0.034 0.000 0.931 335 S HN 0.670 nan 8.310 nan 0.000 0.440 336 A N 0.956 123.761 122.820 -0.025 0.000 1.940 336 A HA -0.133 4.187 4.320 0.000 0.000 0.219 336 A C 2.341 179.918 177.584 -0.010 0.000 1.176 336 A CA 2.141 54.168 52.037 -0.017 0.000 0.631 336 A CB -1.273 17.720 19.000 -0.012 0.000 0.814 336 A HN 0.530 nan 8.150 nan 0.000 0.446 337 T N -0.303 114.243 114.554 -0.014 0.000 2.737 337 T HA -0.110 4.240 4.350 0.000 0.000 0.265 337 T C 2.052 176.747 174.700 -0.008 0.000 1.038 337 T CA 1.385 63.479 62.100 -0.010 0.000 1.144 337 T CB -0.234 68.623 68.868 -0.018 0.000 0.866 337 T HN 0.526 nan 8.240 nan 0.000 0.434 338 R N 0.901 121.386 120.500 -0.026 0.000 2.081 338 R HA 0.031 4.371 4.340 0.000 0.000 0.235 338 R C 2.782 179.096 176.300 0.024 0.000 1.131 338 R CA 1.049 57.130 56.100 -0.031 0.000 0.960 338 R CB -0.236 30.019 30.300 -0.076 0.000 0.856 338 R HN 0.349 nan 8.270 nan 0.000 0.436 339 R N 0.448 120.945 120.500 -0.004 0.000 2.083 339 R HA -0.109 4.231 4.340 0.000 0.000 0.237 339 R C 2.369 178.713 176.300 0.073 0.000 1.137 339 R CA 1.604 57.699 56.100 -0.009 0.000 0.951 339 R CB -0.425 29.848 30.300 -0.045 0.000 0.851 339 R HN 0.223 nan 8.270 nan 0.000 0.434 340 A N 1.017 123.874 122.820 0.060 0.000 1.930 340 A HA -0.044 4.276 4.320 0.000 0.000 0.217 340 A C 2.321 179.976 177.584 0.119 0.000 1.175 340 A CA 1.513 53.599 52.037 0.082 0.000 0.627 340 A CB -0.461 18.570 19.000 0.050 0.000 0.815 340 A HN 0.405 nan 8.150 nan 0.000 0.443 341 A N -1.395 121.487 122.820 0.104 0.000 1.969 341 A HA 0.006 4.326 4.320 0.000 0.000 0.218 341 A C 1.990 179.676 177.584 0.170 0.000 1.169 341 A CA 1.325 53.422 52.037 0.101 0.000 0.635 341 A CB -0.645 18.378 19.000 0.038 0.000 0.810 341 A HN 0.625 nan 8.150 nan 0.000 0.445 342 F N 1.036 121.019 119.950 0.056 0.000 2.075 342 F HA -0.198 4.329 4.527 0.000 0.000 0.297 342 F C 1.896 177.760 175.800 0.106 0.000 1.113 342 F CA 2.097 60.170 58.000 0.121 0.000 1.218 342 F CB -0.010 39.049 39.000 0.098 0.000 0.984 342 F HN 0.220 nan 8.300 nan 0.000 0.472 343 D N 0.553 121.200 120.400 0.412 0.000 2.144 343 D HA -0.154 4.486 4.640 0.000 0.000 0.199 343 D C 2.339 178.751 176.300 0.186 0.000 0.984 343 D CA 1.335 55.494 54.000 0.265 0.000 0.834 343 D CB -0.680 40.240 40.800 0.201 0.000 0.955 343 D HN 0.397 nan 8.370 nan 0.000 0.465 344 A N 0.895 123.835 122.820 0.201 0.000 1.908 344 A HA -0.143 4.178 4.320 0.000 0.000 0.218 344 A C 2.394 180.148 177.584 0.284 0.000 1.181 344 A CA 0.935 53.133 52.037 0.269 0.000 0.627 344 A CB -0.779 18.330 19.000 0.181 0.000 0.818 344 A HN 0.212 nan 8.150 nan 0.000 0.445 345 L N -1.166 120.159 121.223 0.170 0.000 2.083 345 L HA -0.191 4.149 4.340 0.000 0.000 0.209 345 L C 2.881 179.840 176.870 0.149 0.000 1.083 345 L CA 1.402 56.333 54.840 0.152 0.000 0.752 345 L CB -0.463 41.654 42.059 0.097 0.000 0.899 345 L HN 0.388 nan 8.230 nan 0.000 0.433 346 R N 0.232 120.755 120.500 0.038 0.000 2.062 346 R HA -0.121 4.219 4.340 0.000 0.000 0.229 346 R C 2.260 178.657 176.300 0.161 0.000 1.128 346 R CA 1.094 57.178 56.100 -0.026 0.000 0.960 346 R CB -0.227 29.997 30.300 -0.127 0.000 0.855 346 R HN 0.290 nan 8.270 nan 0.000 0.432 347 K N -0.218 120.218 120.400 0.060 0.000 2.148 347 K HA -0.068 4.252 4.320 0.000 0.000 0.204 347 K C 0.977 177.339 176.600 -0.397 0.000 1.050 347 K CA 0.922 57.106 56.287 -0.172 0.000 0.942 347 K CB 0.116 32.433 32.500 -0.306 0.000 0.724 347 K HN 0.379 nan 8.250 nan 0.000 0.446 348 H N -1.275 117.887 119.070 0.154 0.000 2.475 348 H HA 0.043 4.599 4.556 0.000 0.000 0.276 348 H C -0.750 174.666 175.328 0.148 0.000 1.126 348 H CA -0.615 55.508 56.048 0.125 0.000 1.023 348 H CB -0.301 29.511 29.762 0.083 0.000 1.669 348 H HN 0.086 nan 8.280 nan 0.000 0.573 349 Y N 5.006 125.383 120.300 0.128 0.000 2.895 349 Y HA -0.015 4.535 4.550 0.000 0.000 0.334 349 Y C -1.726 174.231 175.900 0.095 0.000 1.261 349 Y CA -1.560 56.613 58.100 0.122 0.000 1.560 349 Y CB 0.546 39.128 38.460 0.203 0.000 1.253 349 Y HN 0.173 nan 8.280 nan 0.000 0.582 350 P HA 0.176 nan 4.420 nan 0.000 0.276 350 P C -2.762 174.373 177.300 -0.274 0.000 1.252 350 P CA -1.573 61.366 63.100 -0.269 0.000 0.802 350 P CB 0.040 31.599 31.700 -0.234 0.000 1.035 351 P HA 0.091 nan 4.420 nan 0.000 0.264 351 P C -0.140 177.001 177.300 -0.265 0.000 1.193 351 P CA 0.559 63.516 63.100 -0.239 0.000 0.763 351 P CB 0.594 32.058 31.700 -0.393 0.000 0.810 352 R N 2.874 123.260 120.500 -0.191 0.000 2.515 352 R HA 0.296 4.636 4.340 0.000 0.000 0.278 352 R C -0.554 175.670 176.300 -0.126 0.000 1.107 352 R CA -0.692 55.323 56.100 -0.142 0.000 0.945 352 R CB 1.439 31.678 30.300 -0.102 0.000 1.219 352 R HN 0.342 nan 8.270 nan 0.000 0.434 353 R N 1.982 122.417 120.500 -0.109 0.000 2.606 353 R HA 0.419 4.759 4.340 0.000 0.000 0.249 353 R C -0.422 175.857 176.300 -0.034 0.000 1.127 353 R CA -0.698 55.352 56.100 -0.083 0.000 1.133 353 R CB 0.560 30.809 30.300 -0.086 0.000 1.243 353 R HN 0.639 nan 8.270 nan 0.000 0.558 354 E N -0.030 120.159 120.200 -0.018 0.000 2.195 354 E HA 0.272 4.622 4.350 0.000 0.000 0.271 354 E C 1.053 177.667 176.600 0.023 0.000 0.923 354 E CA -0.402 56.002 56.400 0.006 0.000 0.790 354 E CB 1.716 31.414 29.700 -0.005 0.000 1.155 354 E HN 0.382 nan 8.360 nan 0.000 0.402 355 I N 1.312 121.905 120.570 0.040 0.000 2.335 355 I HA -0.287 3.883 4.170 0.000 0.000 0.251 355 I C 2.351 178.477 176.117 0.016 0.000 1.129 355 I CA 1.517 62.838 61.300 0.034 0.000 1.402 355 I CB -0.460 37.562 38.000 0.037 0.000 1.069 355 I HN 0.657 nan 8.210 nan 0.000 0.424 356 T N -1.698 112.862 114.554 0.009 0.000 2.881 356 T HA -0.099 4.251 4.350 0.000 0.000 0.270 356 T C 1.859 176.561 174.700 0.004 0.000 1.068 356 T CA 1.135 63.236 62.100 0.001 0.000 1.131 356 T CB -0.896 67.971 68.868 -0.003 0.000 0.871 356 T HN 0.459 nan 8.240 nan 0.000 0.479 357 G N 0.575 109.379 108.800 0.007 0.000 2.744 357 G HA2 0.276 4.236 3.960 0.000 0.000 0.211 357 G HA3 0.276 4.236 3.960 0.000 0.000 0.211 357 G C 0.336 175.246 174.900 0.016 0.000 1.143 357 G CA -0.362 44.743 45.100 0.008 0.000 0.788 357 G HN 0.518 nan 8.290 nan 0.000 0.534 358 L N 1.291 122.525 121.223 0.019 0.000 2.367 358 L HA 0.438 4.778 4.340 0.000 0.000 0.275 358 L C 0.288 177.170 176.870 0.022 0.000 1.129 358 L CA -0.577 54.278 54.840 0.025 0.000 0.839 358 L CB 0.690 42.764 42.059 0.026 0.000 1.133 358 L HN 0.027 nan 8.230 nan 0.000 0.453 359 R N 3.975 124.491 120.500 0.026 0.000 2.254 359 R HA 0.614 4.954 4.340 0.000 0.000 0.318 359 R C -1.254 175.062 176.300 0.027 0.000 1.031 359 R CA -0.623 55.491 56.100 0.024 0.000 0.905 359 R CB 1.303 31.618 30.300 0.025 0.000 1.050 359 R HN 0.451 nan 8.270 nan 0.000 0.456 360 V N 2.177 122.105 119.914 0.023 0.000 2.531 360 V HA 0.555 4.676 4.120 0.000 0.000 0.301 360 V C -0.172 175.939 176.094 0.027 0.000 1.034 360 V CA -1.017 61.300 62.300 0.028 0.000 0.865 360 V CB 1.734 33.573 31.823 0.026 0.000 0.995 360 V HN 0.908 nan 8.190 nan 0.000 0.424 361 A N 2.866 125.705 122.820 0.032 0.000 2.306 361 A HA 0.749 5.069 4.320 0.000 0.000 0.314 361 A C 0.772 178.377 177.584 0.036 0.000 1.164 361 A CA 0.243 52.299 52.037 0.030 0.000 0.822 361 A CB 1.110 20.127 19.000 0.029 0.000 1.130 361 A HN 1.104 nan 8.150 nan 0.000 0.496 362 T N -1.901 112.672 114.554 0.031 0.000 3.058 362 T HA 0.427 4.777 4.350 0.000 0.000 0.278 362 T C 1.134 175.852 174.700 0.030 0.000 0.974 362 T CA 0.970 63.091 62.100 0.035 0.000 0.893 362 T CB -0.080 68.807 68.868 0.031 0.000 1.138 362 T HN 2.399 nan 8.240 nan 0.000 0.529 363 G N 1.370 110.185 108.800 0.024 0.000 2.225 363 G HA2 0.128 4.088 3.960 0.000 0.000 0.267 363 G HA3 0.128 4.088 3.960 0.000 0.000 0.267 363 G C 1.186 176.096 174.900 0.016 0.000 1.024 363 G CA 0.423 45.535 45.100 0.019 0.000 0.784 363 G HN 1.822 nan 8.290 nan 0.000 0.507 364 G N -1.604 107.205 108.800 0.016 0.000 2.168 364 G HA2 -0.164 3.796 3.960 0.000 0.000 0.257 364 G HA3 -0.164 3.796 3.960 0.000 0.000 0.257 364 G C 0.321 175.230 174.900 0.014 0.000 0.997 364 G CA 1.328 46.435 45.100 0.013 0.000 0.708 364 G HN 1.646 nan 8.290 nan 0.000 0.520 365 Q N 0.154 119.965 119.800 0.018 0.000 2.295 365 Q HA 0.747 5.087 4.340 0.000 0.000 0.259 365 Q C 1.446 177.457 176.000 0.019 0.000 0.976 365 Q CA 0.900 56.715 55.803 0.020 0.000 0.923 365 Q CB 0.948 29.701 28.738 0.025 0.000 1.185 365 Q HN 0.682 nan 8.270 nan 0.000 0.410 366 A N 4.173 127.002 122.820 0.016 0.000 1.902 366 A HA -0.196 4.125 4.320 0.000 0.000 0.217 366 A C 1.539 179.132 177.584 0.014 0.000 1.181 366 A CA 1.757 53.801 52.037 0.013 0.000 0.623 366 A CB -0.354 18.653 19.000 0.011 0.000 0.818 366 A HN 0.866 nan 8.150 nan 0.000 0.443 367 E N 0.093 120.307 120.200 0.022 0.000 2.110 367 E HA -0.125 4.225 4.350 0.000 0.000 0.193 367 E C 1.879 178.497 176.600 0.030 0.000 0.988 367 E CA 1.179 57.596 56.400 0.029 0.000 0.804 367 E CB -0.281 29.445 29.700 0.042 0.000 0.745 367 E HN 0.669 nan 8.360 nan 0.000 0.458 368 L N 0.137 121.380 121.223 0.034 0.000 2.095 368 L HA -0.130 4.210 4.340 0.000 0.000 0.204 368 L C 2.368 179.250 176.870 0.019 0.000 1.080 368 L CA 0.969 55.831 54.840 0.037 0.000 0.759 368 L CB -0.418 41.670 42.059 0.049 0.000 0.914 368 L HN 0.122 nan 8.230 nan 0.000 0.439 369 Q N -0.265 119.542 119.800 0.013 0.000 2.135 369 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 369 Q C 2.388 178.381 176.000 -0.012 0.000 0.981 369 Q CA 1.267 57.072 55.803 0.002 0.000 0.856 369 Q CB -0.170 28.569 28.738 0.002 0.000 0.902 369 Q HN 0.295 nan 8.270 nan 0.000 0.425 370 R N 0.458 120.949 120.500 -0.014 0.000 2.091 370 R HA -0.142 4.198 4.340 0.000 0.000 0.238 370 R C 2.086 178.352 176.300 -0.058 0.000 1.136 370 R CA 1.314 57.393 56.100 -0.035 0.000 0.959 370 R CB -0.368 29.915 30.300 -0.028 0.000 0.856 370 R HN 0.181 nan 8.270 nan 0.000 0.437 371 V N 0.417 120.305 119.914 -0.043 0.000 2.295 371 V HA -0.223 3.897 4.120 0.000 0.000 0.246 371 V C 2.570 178.630 176.094 -0.057 0.000 1.049 371 V CA 1.636 63.900 62.300 -0.059 0.000 1.024 371 V CB -0.413 31.402 31.823 -0.014 0.000 0.648 371 V HN 0.117 nan 8.190 nan 0.000 0.447 372 V N 0.029 119.925 119.914 -0.029 0.000 2.287 372 V HA -0.291 3.829 4.120 0.000 0.000 0.248 372 V C 2.583 178.655 176.094 -0.036 0.000 1.053 372 V CA 2.285 64.571 62.300 -0.023 0.000 1.027 372 V CB -0.806 31.014 31.823 -0.005 0.000 0.646 372 V HN 0.485 nan 8.190 nan 0.000 0.447 373 R N 0.058 120.534 120.500 -0.040 0.000 2.075 373 R HA -0.058 4.282 4.340 0.000 0.000 0.232 373 R C 2.459 178.719 176.300 -0.067 0.000 1.126 373 R CA 1.343 57.417 56.100 -0.045 0.000 0.963 373 R CB -0.629 29.648 30.300 -0.039 0.000 0.858 373 R HN 0.529 nan 8.270 nan 0.000 0.435 374 A N 1.442 124.205 122.820 -0.095 0.000 1.908 374 A HA -0.136 4.184 4.320 0.000 0.000 0.218 374 A C 2.155 179.659 177.584 -0.132 0.000 1.181 374 A CA 1.217 53.171 52.037 -0.138 0.000 0.627 374 A CB -0.564 18.312 19.000 -0.208 0.000 0.818 374 A HN 0.190 nan 8.150 nan 0.000 0.445 375 L N -1.491 119.665 121.223 -0.111 0.000 2.275 375 L HA 0.005 4.345 4.340 0.000 0.000 0.215 375 L C 1.918 178.755 176.870 -0.055 0.000 1.119 375 L CA 0.787 55.577 54.840 -0.083 0.000 0.790 375 L CB -0.510 41.512 42.059 -0.061 0.000 0.919 375 L HN 0.650 nan 8.230 nan 0.000 0.443 376 G N -0.375 108.395 108.800 -0.050 0.000 2.143 376 G HA2 -0.276 3.684 3.960 0.000 0.000 0.249 376 G HA3 -0.276 3.684 3.960 0.000 0.000 0.249 376 G C 0.411 175.300 174.900 -0.020 0.000 0.981 376 G CA 0.123 45.203 45.100 -0.033 0.000 0.665 376 G HN 0.555 nan 8.290 nan 0.000 0.528 377 A N -0.484 122.325 122.820 -0.018 0.000 2.327 377 A HA 0.631 4.951 4.320 0.000 0.000 0.255 377 A C 0.583 178.164 177.584 -0.004 0.000 1.099 377 A CA 0.124 52.157 52.037 -0.006 0.000 0.801 377 A CB 0.308 19.306 19.000 -0.003 0.000 1.062 377 A HN 0.356 nan 8.150 nan 0.000 0.496 378 Q N 0.798 120.599 119.800 0.003 0.000 2.349 378 Q HA 0.285 4.625 4.340 0.000 0.000 0.254 378 Q C -0.759 175.245 176.000 0.007 0.000 0.980 378 Q CA 0.011 55.817 55.803 0.004 0.000 0.924 378 Q CB 1.236 29.978 28.738 0.008 0.000 1.209 378 Q HN 0.621 nan 8.270 nan 0.000 0.445 379 L N 4.066 125.291 121.223 0.004 0.000 2.360 379 L HA 0.272 4.612 4.340 0.000 0.000 0.276 379 L C 0.116 176.992 176.870 0.009 0.000 1.121 379 L CA -0.317 54.527 54.840 0.006 0.000 0.845 379 L CB 0.580 42.640 42.059 0.003 0.000 1.143 379 L HN 0.428 nan 8.230 nan 0.000 0.452 380 V N 0.000 119.922 119.914 0.013 0.000 2.409 380 V HA 0.000 4.120 4.120 0.000 0.000 0.244 380 V CA 0.000 62.308 62.300 0.013 0.000 1.235 380 V CB 0.000 31.832 31.823 0.016 0.000 1.184 380 V HN 0.000 nan 8.190 nan 0.000 0.556