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 3m7g_1_A DATA FIRST_RESID 3 DATA SEQUENCE LVYDAEFVGS EREFEEERET FLKGVKAYDG VLATRYLMER SSSAKNDEEL DATA SEQUENCE LELHQNFILL TGSYACSIDP TEDRYQNVIV RGVNFDERVQ RLSTGGSPAR DATA SEQUENCE YAIVYRRGWR AIAKALDIDE EDVPAIEVRA VKRNPLQPAL YRILVRYGRV DATA SEQUENCE DLMPVTVDEV PPEMAGEFER LIERYDVPID EKEERILEIL RENPWTPHDE DATA SEQUENCE IARRLGLSVS EVEGEKDPES SGIYSLWSRV VVNIEYDERT AKRHVKRRDR DATA SEQUENCE LLEELYEHLE ELSERYL 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.750 176.870 -0.200 0.000 1.165 3 L CA 0.000 54.738 54.840 -0.169 0.000 0.813 3 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 4 V N -2.244 117.550 119.914 -0.201 0.000 2.924 4 V HA 0.282 4.404 4.120 0.003 0.000 0.305 4 V C -0.443 175.462 176.094 -0.316 0.000 1.073 4 V CA -0.020 62.190 62.300 -0.150 0.000 1.098 4 V CB 0.474 32.235 31.823 -0.104 0.000 1.000 4 V HN 0.300 nan 8.190 nan 0.000 0.484 5 Y N 0.977 121.202 120.300 -0.125 0.000 2.338 5 Y HA 0.682 5.234 4.550 0.004 0.000 0.328 5 Y C -0.160 175.673 175.900 -0.112 0.000 0.965 5 Y CA -0.549 57.461 58.100 -0.149 0.000 1.208 5 Y CB 1.658 40.002 38.460 -0.192 0.000 1.132 5 Y HN 0.864 nan 8.280 nan 0.000 0.469 6 D N 1.641 122.044 120.400 0.005 0.000 2.596 6 D HA 0.856 5.498 4.640 0.003 0.000 0.234 6 D C -1.488 174.827 176.300 0.024 0.000 1.181 6 D CA -0.502 53.507 54.000 0.014 0.000 0.856 6 D CB 1.884 42.678 40.800 -0.010 0.000 1.498 6 D HN 0.579 nan 8.370 nan 0.000 0.446 7 A N 1.457 124.319 122.820 0.070 0.000 2.604 7 A HA 0.631 4.953 4.320 0.003 0.000 0.295 7 A C -1.435 176.244 177.584 0.159 0.000 1.067 7 A CA -0.749 51.363 52.037 0.124 0.000 0.683 7 A CB 1.381 20.495 19.000 0.191 0.000 1.281 7 A HN 0.489 nan 8.150 nan 0.000 0.407 8 E N 0.489 120.781 120.200 0.155 0.000 2.166 8 E HA 0.456 4.808 4.350 0.003 0.000 0.275 8 E C -1.478 175.215 176.600 0.156 0.000 0.941 8 E CA -0.430 56.048 56.400 0.131 0.000 0.784 8 E CB 2.228 31.961 29.700 0.055 0.000 1.115 8 E HN 0.473 nan 8.360 nan 0.000 0.399 9 F N 3.528 123.478 119.950 -0.002 0.000 2.421 9 F HA 0.114 4.644 4.527 0.004 0.000 0.358 9 F C 0.810 176.540 175.800 -0.116 0.000 1.115 9 F CA -0.354 57.579 58.000 -0.112 0.000 1.160 9 F CB 0.716 39.685 39.000 -0.053 0.000 1.123 9 F HN 0.315 nan 8.300 nan 0.000 0.508 10 V N 3.412 122.936 119.914 -0.649 0.000 3.477 10 V HA 0.484 4.606 4.120 0.003 0.000 0.297 10 V C 0.991 176.782 176.094 -0.506 0.000 1.433 10 V CA 0.360 62.410 62.300 -0.417 0.000 1.052 10 V CB -0.555 31.122 31.823 -0.243 0.000 0.895 10 V HN 0.755 nan 8.190 nan 0.000 0.438 11 G N 1.415 109.609 108.800 -1.009 0.000 2.588 11 G HA2 0.445 4.407 3.960 0.003 0.000 0.278 11 G HA3 0.445 4.407 3.960 0.003 0.000 0.278 11 G C 0.235 175.111 174.900 -0.042 0.000 1.307 11 G CA 0.375 45.160 45.100 -0.526 0.000 1.016 11 G HN 0.737 nan 8.290 nan 0.000 0.503 12 S N -1.392 114.367 115.700 0.097 0.000 2.634 12 S HA 0.171 4.643 4.470 0.003 0.000 0.261 12 S C 1.071 175.822 174.600 0.250 0.000 1.271 12 S CA 0.041 58.321 58.200 0.133 0.000 0.985 12 S CB 1.387 64.637 63.200 0.083 0.000 0.968 12 S HN 0.674 nan 8.310 nan 0.000 0.568 13 E N 0.400 120.685 120.200 0.142 0.000 2.097 13 E HA -0.221 4.131 4.350 0.003 0.000 0.196 13 E C 2.272 178.981 176.600 0.181 0.000 1.000 13 E CA 1.171 57.648 56.400 0.129 0.000 0.804 13 E CB -0.154 29.578 29.700 0.054 0.000 0.740 13 E HN 0.638 nan 8.360 nan 0.000 0.454 14 R N 1.130 121.714 120.500 0.140 0.000 2.070 14 R HA -0.176 4.166 4.340 0.003 0.000 0.233 14 R C 1.955 178.344 176.300 0.150 0.000 1.137 14 R CA 1.669 57.840 56.100 0.119 0.000 0.945 14 R CB -0.062 30.289 30.300 0.085 0.000 0.845 14 R HN 0.176 nan 8.270 nan 0.000 0.430 15 E N -0.326 119.997 120.200 0.204 0.000 2.160 15 E HA -0.229 4.123 4.350 0.003 0.000 0.195 15 E C 1.743 178.542 176.600 0.332 0.000 0.991 15 E CA 1.314 57.875 56.400 0.270 0.000 0.810 15 E CB -0.269 29.601 29.700 0.283 0.000 0.742 15 E HN 0.307 nan 8.360 nan 0.000 0.466 16 F N 2.161 122.149 119.950 0.064 0.000 2.069 16 F HA -0.220 4.309 4.527 0.003 0.000 0.298 16 F C 2.311 177.931 175.800 -0.299 0.000 1.113 16 F CA 1.735 59.406 58.000 -0.548 0.000 1.214 16 F CB -0.023 38.635 39.000 -0.570 0.000 0.978 16 F HN -0.129 nan 8.300 nan 0.000 0.474 17 E N 0.591 120.722 120.200 -0.115 0.000 2.106 17 E HA -0.224 4.128 4.350 0.003 0.000 0.192 17 E C 2.176 178.698 176.600 -0.130 0.000 0.984 17 E CA 1.488 57.787 56.400 -0.169 0.000 0.806 17 E CB -0.473 29.218 29.700 -0.013 0.000 0.750 17 E HN 0.655 nan 8.360 nan 0.000 0.458 18 E N -0.009 120.171 120.200 -0.033 0.000 2.106 18 E HA -0.198 4.154 4.350 0.003 0.000 0.192 18 E C 1.539 178.154 176.600 0.024 0.000 0.984 18 E CA 1.014 57.425 56.400 0.018 0.000 0.806 18 E CB 0.079 29.823 29.700 0.073 0.000 0.750 18 E HN 0.176 nan 8.360 nan 0.000 0.458 19 E N 0.563 120.762 120.200 -0.001 0.000 2.107 19 E HA -0.122 4.230 4.350 0.003 0.000 0.191 19 E C 2.182 178.776 176.600 -0.011 0.000 0.982 19 E CA 0.485 56.923 56.400 0.064 0.000 0.809 19 E CB -0.153 29.638 29.700 0.153 0.000 0.756 19 E HN 0.280 nan 8.360 nan 0.000 0.459 20 R N 0.942 121.306 120.500 -0.227 0.000 2.082 20 R HA -0.187 4.155 4.340 0.003 0.000 0.234 20 R C 2.500 178.764 176.300 -0.060 0.000 1.136 20 R CA 1.963 57.931 56.100 -0.221 0.000 0.935 20 R CB -0.365 29.691 30.300 -0.408 0.000 0.842 20 R HN 0.364 nan 8.270 nan 0.000 0.430 21 E N -0.269 119.888 120.200 -0.071 0.000 2.085 21 E HA -0.173 4.179 4.350 0.003 0.000 0.194 21 E C 1.672 178.252 176.600 -0.034 0.000 0.994 21 E CA 1.773 58.145 56.400 -0.047 0.000 0.801 21 E CB -0.481 29.198 29.700 -0.035 0.000 0.743 21 E HN 0.141 nan 8.360 nan 0.000 0.453 22 T N 0.572 115.144 114.554 0.031 0.000 2.684 22 T HA -0.163 4.189 4.350 0.003 0.000 0.267 22 T C 1.335 176.044 174.700 0.016 0.000 1.036 22 T CA 1.489 63.627 62.100 0.063 0.000 1.148 22 T CB -0.481 68.486 68.868 0.164 0.000 0.863 22 T HN 0.242 nan 8.240 nan 0.000 0.436 23 F N 1.309 121.227 119.950 -0.054 0.000 2.102 23 F HA 0.016 4.544 4.527 0.003 0.000 0.298 23 F C 2.002 177.723 175.800 -0.132 0.000 1.105 23 F CA 1.102 59.068 58.000 -0.058 0.000 1.239 23 F CB -0.331 38.658 39.000 -0.018 0.000 0.991 23 F HN 0.038 nan 8.300 nan 0.000 0.474 24 L N -0.062 121.164 121.223 0.006 0.000 2.083 24 L HA -0.243 4.099 4.340 0.003 0.000 0.209 24 L C 2.343 179.054 176.870 -0.265 0.000 1.083 24 L CA 1.559 56.343 54.840 -0.093 0.000 0.752 24 L CB -0.576 41.452 42.059 -0.052 0.000 0.899 24 L HN 0.102 nan 8.230 nan 0.000 0.433 25 K N -0.275 119.894 120.400 -0.385 0.000 2.097 25 K HA -0.085 4.237 4.320 0.003 0.000 0.205 25 K C 2.113 178.261 176.600 -0.752 0.000 1.050 25 K CA 1.159 57.059 56.287 -0.646 0.000 0.938 25 K CB -0.436 31.467 32.500 -0.996 0.000 0.718 25 K HN 0.356 nan 8.250 nan 0.000 0.442 26 G N 0.808 109.213 108.800 -0.659 0.000 2.422 26 G HA2 -0.206 3.756 3.960 0.003 0.000 0.218 26 G HA3 -0.206 3.756 3.960 0.003 0.000 0.218 26 G C 1.546 176.282 174.900 -0.273 0.000 1.146 26 G CA 0.693 45.597 45.100 -0.326 0.000 0.769 26 G HN 0.084 nan 8.290 nan 0.000 0.547 27 V N 0.625 120.296 119.914 -0.405 0.000 2.295 27 V HA -0.168 3.954 4.120 0.003 0.000 0.246 27 V C 2.739 178.748 176.094 -0.143 0.000 1.049 27 V CA 2.095 64.210 62.300 -0.307 0.000 1.024 27 V CB -0.418 31.211 31.823 -0.323 0.000 0.648 27 V HN 0.301 nan 8.190 nan 0.000 0.447 28 K N -0.056 120.248 120.400 -0.160 0.000 2.032 28 K HA -0.225 4.097 4.320 0.003 0.000 0.209 28 K C 2.311 178.966 176.600 0.092 0.000 1.048 28 K CA 1.687 57.920 56.287 -0.089 0.000 0.927 28 K CB -0.438 31.922 32.500 -0.233 0.000 0.712 28 K HN 0.459 nan 8.250 nan 0.000 0.441 29 A N 0.354 123.248 122.820 0.123 0.000 1.883 29 A HA -0.231 4.091 4.320 0.003 0.000 0.217 29 A C 2.075 179.744 177.584 0.141 0.000 1.186 29 A CA 1.637 53.867 52.037 0.322 0.000 0.624 29 A CB -0.848 18.392 19.000 0.400 0.000 0.822 29 A HN 0.488 nan 8.150 nan 0.000 0.444 30 Y N 0.909 121.164 120.300 -0.076 0.000 2.263 30 Y HA -0.120 4.432 4.550 0.004 0.000 0.292 30 Y C 1.848 177.621 175.900 -0.212 0.000 1.130 30 Y CA 1.487 59.502 58.100 -0.143 0.000 1.179 30 Y CB -0.280 38.065 38.460 -0.191 0.000 0.998 30 Y HN 0.363 nan 8.280 nan 0.000 0.532 31 D N -0.464 119.813 120.400 -0.205 0.000 2.133 31 D HA -0.196 4.446 4.640 0.003 0.000 0.195 31 D C 2.370 178.370 176.300 -0.500 0.000 0.997 31 D CA 1.676 55.508 54.000 -0.280 0.000 0.840 31 D CB -0.856 39.888 40.800 -0.093 0.000 0.947 31 D HN 0.510 nan 8.370 nan 0.000 0.452 32 G N 0.287 108.617 108.800 -0.783 0.000 2.422 32 G HA2 -0.195 3.767 3.960 0.003 0.000 0.218 32 G HA3 -0.195 3.767 3.960 0.003 0.000 0.218 32 G C 1.841 176.074 174.900 -1.113 0.000 1.146 32 G CA 0.764 44.835 45.100 -1.715 0.000 0.769 32 G HN 0.258 nan 8.290 nan 0.000 0.547 33 V N 0.850 120.352 119.914 -0.688 0.000 2.392 33 V HA -0.163 3.959 4.120 0.003 0.000 0.249 33 V C 2.851 178.780 176.094 -0.275 0.000 1.059 33 V CA 1.526 63.594 62.300 -0.386 0.000 1.051 33 V CB -0.377 31.191 31.823 -0.425 0.000 0.658 33 V HN 0.346 nan 8.190 nan 0.000 0.455 34 L N -0.340 120.599 121.223 -0.474 0.000 2.084 34 L HA 0.006 4.348 4.340 0.003 0.000 0.202 34 L C 2.794 179.558 176.870 -0.177 0.000 1.074 34 L CA 1.245 55.895 54.840 -0.318 0.000 0.757 34 L CB -0.905 40.920 42.059 -0.390 0.000 0.918 34 L HN 0.307 nan 8.230 nan 0.000 0.444 35 A N 0.626 123.306 122.820 -0.234 0.000 1.903 35 A HA -0.285 4.037 4.320 0.003 0.000 0.219 35 A C 2.381 179.937 177.584 -0.046 0.000 1.191 35 A CA 2.770 54.725 52.037 -0.137 0.000 0.638 35 A CB -1.176 17.686 19.000 -0.229 0.000 0.823 35 A HN 0.548 nan 8.150 nan 0.000 0.451 36 T N -3.038 111.477 114.554 -0.065 0.000 3.055 36 T HA -0.032 4.320 4.350 0.003 0.000 0.265 36 T C 1.795 176.470 174.700 -0.042 0.000 1.111 36 T CA 1.211 63.318 62.100 0.012 0.000 1.118 36 T CB -0.170 68.778 68.868 0.133 0.000 0.909 36 T HN 0.434 nan 8.240 nan 0.000 0.501 37 R N -0.308 120.168 120.500 -0.040 0.000 2.115 37 R HA 0.008 4.350 4.340 0.003 0.000 0.226 37 R C 2.072 178.343 176.300 -0.048 0.000 1.100 37 R CA 0.910 56.915 56.100 -0.159 0.000 0.980 37 R CB -0.953 29.296 30.300 -0.086 0.000 0.875 37 R HN 0.496 nan 8.270 nan 0.000 0.445 38 Y N 0.471 120.697 120.300 -0.124 0.000 2.220 38 Y HA -0.033 4.518 4.550 0.001 0.000 0.291 38 Y C 1.556 177.399 175.900 -0.095 0.000 1.129 38 Y CA 1.498 59.538 58.100 -0.100 0.000 1.161 38 Y CB -0.196 38.213 38.460 -0.086 0.000 0.997 38 Y HN 0.030 nan 8.280 nan 0.000 0.522 39 L N -0.887 120.250 121.223 -0.144 0.000 2.083 39 L HA -0.274 4.068 4.340 0.003 0.000 0.209 39 L C 2.519 179.243 176.870 -0.244 0.000 1.083 39 L CA 1.452 56.163 54.840 -0.215 0.000 0.752 39 L CB -0.601 41.425 42.059 -0.056 0.000 0.899 39 L HN 0.249 nan 8.230 nan 0.000 0.433 40 M N -0.457 119.025 119.600 -0.197 0.000 2.065 40 M HA -0.261 4.221 4.480 0.003 0.000 0.259 40 M C 2.195 178.369 176.300 -0.210 0.000 1.069 40 M CA 1.925 57.104 55.300 -0.201 0.000 1.110 40 M CB -0.424 32.046 32.600 -0.217 0.000 1.328 40 M HN 0.192 nan 8.290 nan 0.000 0.405 41 E N -0.597 119.481 120.200 -0.203 0.000 2.150 41 E HA -0.171 4.181 4.350 0.003 0.000 0.193 41 E C 1.514 177.964 176.600 -0.249 0.000 0.985 41 E CA 0.737 57.028 56.400 -0.181 0.000 0.814 41 E CB 0.039 29.678 29.700 -0.102 0.000 0.752 41 E HN 0.179 nan 8.360 nan 0.000 0.466 42 R N 0.295 120.557 120.500 -0.397 0.000 2.568 42 R HA 0.187 4.529 4.340 0.003 0.000 0.288 42 R C -1.159 174.922 176.300 -0.364 0.000 1.077 42 R CA 0.085 55.921 56.100 -0.439 0.000 1.102 42 R CB 0.393 30.228 30.300 -0.775 0.000 1.278 42 R HN -0.159 nan 8.270 nan 0.000 0.560 43 S N -1.015 114.488 115.700 -0.329 0.000 2.563 43 S HA 0.234 4.706 4.470 0.003 0.000 0.279 43 S C -1.576 172.855 174.600 -0.283 0.000 1.155 43 S CA -0.849 57.130 58.200 -0.367 0.000 0.928 43 S CB 1.651 64.477 63.200 -0.624 0.000 1.107 43 S HN 0.232 nan 8.310 nan 0.000 0.462 44 S N 1.545 117.104 115.700 -0.235 0.000 2.601 44 S HA 0.827 5.299 4.470 0.003 0.000 0.312 44 S C -0.500 174.018 174.600 -0.137 0.000 1.107 44 S CA -0.571 57.533 58.200 -0.161 0.000 1.129 44 S CB 1.058 64.183 63.200 -0.124 0.000 0.982 44 S HN 0.782 nan 8.310 nan 0.000 0.469 45 S N 2.214 117.842 115.700 -0.120 0.000 2.556 45 S HA 0.628 5.100 4.470 0.003 0.000 0.280 45 S C 0.680 175.241 174.600 -0.066 0.000 1.141 45 S CA -0.147 58.005 58.200 -0.082 0.000 0.883 45 S CB 0.828 63.982 63.200 -0.077 0.000 1.103 45 S HN 1.269 nan 8.310 nan 0.000 0.453 46 A N 3.675 126.468 122.820 -0.045 0.000 1.898 46 A HA 0.093 4.415 4.320 0.003 0.000 0.216 46 A C 1.801 179.366 177.584 -0.031 0.000 1.181 46 A CA 1.069 53.083 52.037 -0.038 0.000 0.620 46 A CB -0.351 18.632 19.000 -0.029 0.000 0.819 46 A HN 0.769 nan 8.150 nan 0.000 0.442 47 K N -0.812 119.577 120.400 -0.018 0.000 2.352 47 K HA 0.021 4.343 4.320 0.003 0.000 0.194 47 K C 1.404 178.008 176.600 0.006 0.000 1.038 47 K CA 0.531 56.815 56.287 -0.005 0.000 1.023 47 K CB -0.107 32.396 32.500 0.004 0.000 0.840 47 K HN 0.401 nan 8.250 nan 0.000 0.519 48 N N 2.406 121.107 118.700 0.002 0.000 2.244 48 N HA -0.153 4.589 4.740 0.003 0.000 0.183 48 N C 1.073 176.570 175.510 -0.021 0.000 1.016 48 N CA 1.402 54.461 53.050 0.014 0.000 0.866 48 N CB 0.046 38.518 38.487 -0.025 0.000 0.980 48 N HN 0.050 nan 8.380 nan 0.000 0.430 49 D N -0.086 120.285 120.400 -0.049 0.000 2.144 49 D HA -0.119 4.522 4.640 0.003 0.000 0.200 49 D C 1.641 177.912 176.300 -0.048 0.000 0.978 49 D CA 0.814 54.775 54.000 -0.066 0.000 0.833 49 D CB -0.210 40.545 40.800 -0.074 0.000 0.961 49 D HN 0.336 nan 8.370 nan 0.000 0.470 50 E N 1.065 121.247 120.200 -0.030 0.000 2.107 50 E HA -0.125 4.227 4.350 0.003 0.000 0.191 50 E C 1.830 178.428 176.600 -0.002 0.000 0.982 50 E CA 0.780 57.167 56.400 -0.021 0.000 0.809 50 E CB -0.106 29.583 29.700 -0.017 0.000 0.756 50 E HN 0.323 nan 8.360 nan 0.000 0.459 51 E N -0.152 120.058 120.200 0.017 0.000 2.058 51 E HA -0.202 4.150 4.350 0.003 0.000 0.194 51 E C 2.083 178.687 176.600 0.007 0.000 0.997 51 E CA 1.332 57.757 56.400 0.042 0.000 0.801 51 E CB -0.132 29.617 29.700 0.081 0.000 0.746 51 E HN 0.293 nan 8.360 nan 0.000 0.450 52 L N 0.310 121.528 121.223 -0.008 0.000 2.072 52 L HA -0.158 4.184 4.340 0.003 0.000 0.205 52 L C 2.628 179.494 176.870 -0.007 0.000 1.079 52 L CA 0.324 55.149 54.840 -0.026 0.000 0.752 52 L CB -0.359 41.671 42.059 -0.048 0.000 0.906 52 L HN 0.269 nan 8.230 nan 0.000 0.436 53 L N 0.386 121.596 121.223 -0.022 0.000 2.012 53 L HA -0.259 4.083 4.340 0.003 0.000 0.210 53 L C 2.444 179.342 176.870 0.047 0.000 1.073 53 L CA 2.021 56.860 54.840 -0.002 0.000 0.748 53 L CB -0.636 41.400 42.059 -0.039 0.000 0.891 53 L HN 0.306 nan 8.230 nan 0.000 0.431 54 E N -0.891 119.318 120.200 0.016 0.000 2.058 54 E HA -0.282 4.070 4.350 0.003 0.000 0.194 54 E C 2.219 178.819 176.600 0.001 0.000 0.997 54 E CA 1.696 58.102 56.400 0.010 0.000 0.801 54 E CB -0.335 29.372 29.700 0.012 0.000 0.746 54 E HN 0.434 nan 8.360 nan 0.000 0.450 55 L N 0.728 121.941 121.223 -0.016 0.000 2.017 55 L HA -0.190 4.152 4.340 0.003 0.000 0.208 55 L C 2.324 179.227 176.870 0.055 0.000 1.073 55 L CA 2.530 57.324 54.840 -0.077 0.000 0.745 55 L CB -0.979 40.959 42.059 -0.202 0.000 0.894 55 L HN 0.306 nan 8.230 nan 0.000 0.432 56 H N -0.446 118.650 119.070 0.044 0.000 2.319 56 H HA -0.215 4.343 4.556 0.003 0.000 0.297 56 H C 2.180 177.555 175.328 0.077 0.000 1.097 56 H CA 2.504 58.610 56.048 0.097 0.000 1.285 56 H CB -0.039 29.730 29.762 0.012 0.000 1.368 56 H HN 0.543 nan 8.280 nan 0.000 0.495 57 Q N -0.590 119.227 119.800 0.029 0.000 2.291 57 Q HA -0.102 4.240 4.340 0.003 0.000 0.205 57 Q C 1.800 177.768 176.000 -0.053 0.000 0.970 57 Q CA 0.838 56.611 55.803 -0.049 0.000 0.876 57 Q CB 0.122 28.854 28.738 -0.009 0.000 0.935 57 Q HN 0.525 nan 8.270 nan 0.000 0.455 58 N N 0.210 118.870 118.700 -0.067 0.000 2.270 58 N HA -0.049 4.693 4.740 0.003 0.000 0.181 58 N C 1.336 176.785 175.510 -0.102 0.000 1.016 58 N CA 0.928 53.908 53.050 -0.118 0.000 0.870 58 N CB -0.122 38.242 38.487 -0.206 0.000 0.979 58 N HN 0.223 nan 8.380 nan 0.000 0.431 59 F N 1.119 121.034 119.950 -0.059 0.000 2.186 59 F HA 0.040 4.569 4.527 0.003 0.000 0.299 59 F C 2.181 177.961 175.800 -0.034 0.000 1.090 59 F CA 0.372 58.347 58.000 -0.040 0.000 1.307 59 F CB -0.067 38.877 39.000 -0.093 0.000 1.019 59 F HN -0.039 nan 8.300 nan 0.000 0.489 60 I N -0.065 120.538 120.570 0.055 0.000 2.208 60 I HA -0.334 3.838 4.170 0.003 0.000 0.245 60 I C 2.180 178.415 176.117 0.197 0.000 1.097 60 I CA 1.341 62.668 61.300 0.045 0.000 1.363 60 I CB -0.473 37.436 38.000 -0.151 0.000 1.051 60 I HN 0.165 nan 8.210 nan 0.000 0.413 61 L N 0.012 121.310 121.223 0.125 0.000 2.027 61 L HA -0.198 4.144 4.340 0.003 0.000 0.206 61 L C 2.541 179.438 176.870 0.046 0.000 1.074 61 L CA 1.219 56.127 54.840 0.114 0.000 0.745 61 L CB -0.530 41.536 42.059 0.013 0.000 0.898 61 L HN 0.241 nan 8.230 nan 0.000 0.433 62 L N -0.746 120.501 121.223 0.041 0.000 2.046 62 L HA -0.204 4.138 4.340 0.003 0.000 0.208 62 L C 2.668 179.622 176.870 0.140 0.000 1.077 62 L CA 1.618 56.467 54.840 0.015 0.000 0.747 62 L CB -1.160 40.980 42.059 0.136 0.000 0.896 62 L HN 0.317 nan 8.230 nan 0.000 0.432 63 T N -0.032 114.679 114.554 0.261 0.000 2.665 63 T HA -0.175 4.177 4.350 0.003 0.000 0.268 63 T C 1.836 176.626 174.700 0.149 0.000 1.035 63 T CA 1.554 63.812 62.100 0.263 0.000 1.151 63 T CB -0.687 68.354 68.868 0.288 0.000 0.862 63 T HN 0.575 nan 8.240 nan 0.000 0.438 64 G N 0.378 109.251 108.800 0.120 0.000 2.432 64 G HA2 -0.204 3.758 3.960 0.003 0.000 0.219 64 G HA3 -0.204 3.758 3.960 0.003 0.000 0.219 64 G C 1.845 176.662 174.900 -0.138 0.000 1.135 64 G CA 1.245 46.263 45.100 -0.136 0.000 0.767 64 G HN 0.530 nan 8.290 nan 0.000 0.550 65 S N -0.362 115.267 115.700 -0.119 0.000 2.345 65 S HA -0.086 4.386 4.470 0.003 0.000 0.220 65 S C 2.152 176.669 174.600 -0.138 0.000 1.031 65 S CA 1.224 59.310 58.200 -0.191 0.000 0.996 65 S CB -0.503 62.501 63.200 -0.327 0.000 0.882 65 S HN 0.508 nan 8.310 nan 0.000 0.445 66 Y N 1.669 121.966 120.300 -0.005 0.000 2.165 66 Y HA -0.132 4.420 4.550 0.004 0.000 0.286 66 Y C 2.817 178.713 175.900 -0.006 0.000 1.155 66 Y CA 0.902 59.003 58.100 0.001 0.000 1.164 66 Y CB -0.569 37.883 38.460 -0.014 0.000 0.978 66 Y HN 0.407 nan 8.280 nan 0.000 0.513 67 A N -0.829 122.056 122.820 0.109 0.000 1.933 67 A HA -0.211 4.111 4.320 0.003 0.000 0.218 67 A C 2.237 179.842 177.584 0.035 0.000 1.175 67 A CA 1.633 53.697 52.037 0.045 0.000 0.628 67 A CB -1.442 17.543 19.000 -0.025 0.000 0.814 67 A HN 0.616 nan 8.150 nan 0.000 0.444 68 C N -0.576 118.724 119.300 0.001 0.000 2.403 68 C HA -0.068 4.394 4.460 0.003 0.000 0.279 68 C C 3.005 178.042 174.990 0.079 0.000 1.269 68 C CA 1.506 60.535 59.018 0.017 0.000 1.774 68 C CB -1.176 26.562 27.740 -0.002 0.000 1.993 68 C HN 0.586 nan 8.230 nan 0.000 0.496 69 S N -0.286 115.478 115.700 0.107 0.000 2.558 69 S HA 0.235 4.707 4.470 0.003 0.000 0.217 69 S C 0.556 175.256 174.600 0.166 0.000 0.975 69 S CA -0.014 58.271 58.200 0.141 0.000 0.912 69 S CB -0.177 63.121 63.200 0.163 0.000 0.776 69 S HN 0.524 nan 8.310 nan 0.000 0.526 70 I N 2.641 123.311 120.570 0.167 0.000 2.710 70 I HA -0.034 4.138 4.170 0.003 0.000 0.286 70 I C 0.433 176.675 176.117 0.208 0.000 1.181 70 I CA 0.142 61.566 61.300 0.207 0.000 1.430 70 I CB 0.170 38.280 38.000 0.182 0.000 1.367 70 I HN 0.078 nan 8.210 nan 0.000 0.577 71 D N 6.574 127.162 120.400 0.313 0.000 2.803 71 D HA -0.142 4.500 4.640 0.003 0.000 0.233 71 D C -1.567 174.837 176.300 0.173 0.000 1.182 71 D CA 0.172 54.360 54.000 0.313 0.000 0.726 71 D CB 0.115 41.126 40.800 0.352 0.000 0.987 71 D HN 0.326 nan 8.370 nan 0.000 0.412 72 P HA -0.159 nan 4.420 nan 0.000 0.217 72 P C 1.288 178.617 177.300 0.049 0.000 1.151 72 P CA 1.901 65.054 63.100 0.087 0.000 0.828 72 P CB -0.199 31.553 31.700 0.088 0.000 0.788 73 T N -3.636 110.951 114.554 0.055 0.000 3.113 73 T HA 0.054 4.406 4.350 0.003 0.000 0.256 73 T C 0.745 175.461 174.700 0.028 0.000 1.131 73 T CA 0.054 62.169 62.100 0.026 0.000 1.074 73 T CB -0.925 67.954 68.868 0.018 0.000 0.944 73 T HN 0.214 nan 8.240 nan 0.000 0.516 74 E N 1.194 121.430 120.200 0.060 0.000 2.694 74 E HA -0.179 4.173 4.350 0.003 0.000 0.272 74 E C -0.548 176.080 176.600 0.047 0.000 1.040 74 E CA 0.785 57.222 56.400 0.063 0.000 0.809 74 E CB -1.582 28.141 29.700 0.039 0.000 1.389 74 E HN 0.936 nan 8.360 nan 0.000 0.413 75 D N -1.819 118.600 120.400 0.032 0.000 2.825 75 D HA 0.078 4.720 4.640 0.003 0.000 0.294 75 D C 0.558 176.777 176.300 -0.135 0.000 1.651 75 D CA -0.401 53.582 54.000 -0.029 0.000 0.847 75 D CB -0.298 40.479 40.800 -0.040 0.000 1.389 75 D HN 0.102 nan 8.370 nan 0.000 0.426 76 R N -0.504 119.894 120.500 -0.169 0.000 2.312 76 R HA 0.255 4.597 4.340 0.003 0.000 0.205 76 R C -0.441 175.308 176.300 -0.918 0.000 0.904 76 R CA 0.300 56.010 56.100 -0.649 0.000 1.052 76 R CB 0.360 30.286 30.300 -0.623 0.000 1.014 76 R HN 0.111 nan 8.270 nan 0.000 0.503 77 Y N 0.899 121.084 120.300 -0.192 0.000 2.477 77 Y HA 0.282 4.834 4.550 0.003 0.000 0.347 77 Y C -0.158 175.708 175.900 -0.056 0.000 0.981 77 Y CA -1.245 56.808 58.100 -0.078 0.000 1.033 77 Y CB 1.845 40.330 38.460 0.041 0.000 1.245 77 Y HN -0.073 nan 8.280 nan 0.000 0.455 78 Q N 0.664 120.526 119.800 0.104 0.000 2.484 78 Q HA 0.521 4.863 4.340 0.003 0.000 0.285 78 Q C -0.846 175.191 176.000 0.061 0.000 1.097 78 Q CA -1.233 54.605 55.803 0.058 0.000 0.802 78 Q CB 1.739 30.477 28.738 0.001 0.000 1.444 78 Q HN 0.631 nan 8.270 nan 0.000 0.429 79 N N -0.330 118.385 118.700 0.025 0.000 2.714 79 N HA -0.125 4.617 4.740 0.003 0.000 0.253 79 N C -1.121 174.387 175.510 -0.003 0.000 1.024 79 N CA 0.773 53.822 53.050 -0.002 0.000 0.726 79 N CB -1.191 37.291 38.487 -0.009 0.000 0.908 79 N HN 0.491 nan 8.380 nan 0.000 0.542 80 V N 1.653 121.573 119.914 0.009 0.000 2.397 80 V HA 0.221 4.343 4.120 0.003 0.000 0.262 80 V C 1.074 177.078 176.094 -0.150 0.000 1.047 80 V CA 0.042 62.339 62.300 -0.005 0.000 1.003 80 V CB 0.318 32.183 31.823 0.070 0.000 1.037 80 V HN 0.150 nan 8.190 nan 0.000 0.480 81 I N 5.490 125.941 120.570 -0.199 0.000 2.362 81 I HA 0.433 4.605 4.170 0.003 0.000 0.289 81 I C -0.435 175.411 176.117 -0.451 0.000 0.994 81 I CA -0.540 60.541 61.300 -0.365 0.000 1.158 81 I CB 1.989 39.833 38.000 -0.260 0.000 1.315 81 I HN 0.258 nan 8.210 nan 0.000 0.451 82 V N 6.551 126.023 119.914 -0.736 0.000 2.350 82 V HA 0.415 4.537 4.120 0.003 0.000 0.285 82 V C 0.333 175.987 176.094 -0.734 0.000 1.014 82 V CA -0.773 61.108 62.300 -0.699 0.000 0.831 82 V CB 1.003 32.524 31.823 -0.503 0.000 1.000 82 V HN 0.767 nan 8.190 nan 0.000 0.433 83 R N 3.581 123.509 120.500 -0.954 0.000 3.205 83 R HA -0.209 4.133 4.340 0.003 0.000 0.249 83 R C 1.260 177.313 176.300 -0.411 0.000 0.937 83 R CA 0.591 56.305 56.100 -0.643 0.000 0.641 83 R CB -1.510 28.552 30.300 -0.396 0.000 1.114 83 R HN 1.557 nan 8.270 nan 0.000 0.451 84 G N -1.225 107.335 108.800 -0.401 0.000 2.186 84 G HA2 -0.353 3.609 3.960 0.003 0.000 0.266 84 G HA3 -0.353 3.609 3.960 0.003 0.000 0.266 84 G C 0.206 174.939 174.900 -0.278 0.000 0.982 84 G CA 0.380 45.314 45.100 -0.278 0.000 0.670 84 G HN 0.345 nan 8.290 nan 0.000 0.533 85 V N 1.026 120.701 119.914 -0.398 0.000 2.398 85 V HA 0.445 4.567 4.120 0.003 0.000 0.286 85 V C 0.265 176.013 176.094 -0.578 0.000 1.026 85 V CA -1.253 60.807 62.300 -0.399 0.000 0.868 85 V CB 1.784 33.411 31.823 -0.326 0.000 0.982 85 V HN 0.349 nan 8.190 nan 0.000 0.443 86 N N 3.666 122.172 118.700 -0.323 0.000 2.406 86 N HA 0.213 4.955 4.740 0.003 0.000 0.251 86 N C 0.253 175.703 175.510 -0.101 0.000 1.069 86 N CA -0.177 52.728 53.050 -0.241 0.000 0.947 86 N CB 0.832 39.244 38.487 -0.125 0.000 1.111 86 N HN 0.474 nan 8.380 nan 0.000 0.497 87 F N 1.829 121.705 119.950 -0.123 0.000 2.512 87 F HA 0.046 4.574 4.527 0.003 0.000 0.296 87 F C 1.675 177.354 175.800 -0.202 0.000 1.110 87 F CA -0.097 57.795 58.000 -0.179 0.000 1.446 87 F CB -0.321 38.611 39.000 -0.114 0.000 1.092 87 F HN 0.407 nan 8.300 nan 0.000 0.554 88 D N 0.653 121.079 120.400 0.044 0.000 2.127 88 D HA -0.216 4.426 4.640 0.003 0.000 0.190 88 D C 2.141 178.417 176.300 -0.040 0.000 1.000 88 D CA 1.907 55.901 54.000 -0.009 0.000 0.839 88 D CB -0.330 40.465 40.800 -0.008 0.000 0.955 88 D HN 0.312 nan 8.370 nan 0.000 0.446 89 E N -0.007 120.175 120.200 -0.030 0.000 2.058 89 E HA -0.232 4.120 4.350 0.003 0.000 0.194 89 E C 2.248 178.816 176.600 -0.053 0.000 0.997 89 E CA 0.812 57.191 56.400 -0.035 0.000 0.801 89 E CB -0.108 29.576 29.700 -0.026 0.000 0.746 89 E HN 0.192 nan 8.360 nan 0.000 0.450 90 R N 0.891 121.356 120.500 -0.059 0.000 2.073 90 R HA -0.139 4.203 4.340 0.003 0.000 0.234 90 R C 2.338 178.504 176.300 -0.223 0.000 1.134 90 R CA 1.326 57.359 56.100 -0.113 0.000 0.952 90 R CB -0.146 30.096 30.300 -0.098 0.000 0.850 90 R HN 0.026 nan 8.270 nan 0.000 0.433 91 V N 1.215 120.934 119.914 -0.325 0.000 2.358 91 V HA -0.238 3.884 4.120 0.003 0.000 0.246 91 V C 2.303 178.305 176.094 -0.152 0.000 1.047 91 V CA 1.834 63.932 62.300 -0.338 0.000 1.035 91 V CB -0.542 31.063 31.823 -0.364 0.000 0.658 91 V HN 0.438 nan 8.190 nan 0.000 0.452 92 Q N -0.165 119.574 119.800 -0.103 0.000 2.197 92 Q HA -0.205 4.137 4.340 0.003 0.000 0.207 92 Q C 2.227 178.202 176.000 -0.042 0.000 0.984 92 Q CA 1.520 57.290 55.803 -0.056 0.000 0.869 92 Q CB -0.213 28.500 28.738 -0.042 0.000 0.906 92 Q HN 0.581 nan 8.270 nan 0.000 0.426 93 R N -0.074 120.396 120.500 -0.050 0.000 2.313 93 R HA 0.130 4.472 4.340 0.003 0.000 0.199 93 R C -0.052 176.236 176.300 -0.021 0.000 0.958 93 R CA 0.006 56.088 56.100 -0.030 0.000 1.047 93 R CB 0.118 30.402 30.300 -0.026 0.000 0.955 93 R HN 0.150 nan 8.270 nan 0.000 0.481 94 L N 0.399 121.603 121.223 -0.032 0.000 2.312 94 L HA 0.116 4.458 4.340 0.003 0.000 0.281 94 L C 1.760 178.642 176.870 0.021 0.000 1.070 94 L CA -0.202 54.636 54.840 -0.004 0.000 0.805 94 L CB 1.628 43.678 42.059 -0.015 0.000 1.174 94 L HN 0.061 nan 8.230 nan 0.000 0.434 95 S N 1.794 117.516 115.700 0.037 0.000 2.414 95 S HA -0.286 4.186 4.470 0.003 0.000 0.241 95 S C 1.505 176.139 174.600 0.056 0.000 1.079 95 S CA 2.652 60.879 58.200 0.044 0.000 1.087 95 S CB -0.231 63.001 63.200 0.053 0.000 0.927 95 S HN 0.912 nan 8.310 nan 0.000 0.456 96 T N -2.550 112.057 114.554 0.088 0.000 3.054 96 T HA 0.553 4.905 4.350 0.003 0.000 0.255 96 T C 1.450 176.214 174.700 0.106 0.000 1.035 96 T CA 0.803 62.976 62.100 0.122 0.000 0.941 96 T CB -0.249 68.757 68.868 0.229 0.000 1.026 96 T HN 1.099 nan 8.240 nan 0.000 0.533 97 G N 1.263 110.092 108.800 0.050 0.000 2.582 97 G HA2 0.239 4.200 3.960 0.003 0.000 0.288 97 G HA3 0.239 4.200 3.960 0.003 0.000 0.288 97 G C 0.433 175.339 174.900 0.011 0.000 1.247 97 G CA 0.073 45.180 45.100 0.011 0.000 0.972 97 G HN 2.011 nan 8.290 nan 0.000 0.557 98 G N -2.557 106.251 108.800 0.012 0.000 2.422 98 G HA2 0.396 4.358 3.960 0.003 0.000 0.607 98 G HA3 0.396 4.358 3.960 0.003 0.000 0.607 98 G C 0.096 174.996 174.900 -0.000 0.000 1.270 98 G CA 0.864 45.974 45.100 0.016 0.000 0.992 98 G HN 2.314 nan 8.290 nan 0.000 0.499 99 S N 1.060 116.768 115.700 0.014 0.000 2.474 99 S HA 0.590 5.062 4.470 0.003 0.000 0.276 99 S C -0.444 174.179 174.600 0.038 0.000 1.227 99 S CA -0.544 57.679 58.200 0.039 0.000 1.050 99 S CB 1.221 64.457 63.200 0.061 0.000 0.939 99 S HN 0.453 nan 8.310 nan 0.000 0.490 100 P HA 0.030 nan 4.420 nan 0.000 0.221 100 P C 1.177 178.546 177.300 0.115 0.000 1.150 100 P CA 0.897 64.035 63.100 0.063 0.000 0.800 100 P CB -0.010 31.727 31.700 0.061 0.000 0.787 101 A N 0.609 123.439 122.820 0.016 0.000 1.873 101 A HA -0.141 4.181 4.320 0.003 0.000 0.215 101 A C 2.327 179.897 177.584 -0.023 0.000 1.186 101 A CA 1.186 53.140 52.037 -0.138 0.000 0.616 101 A CB -0.985 17.651 19.000 -0.606 0.000 0.823 101 A HN 0.047 nan 8.150 nan 0.000 0.442 102 R N -2.309 118.198 120.500 0.011 0.000 2.148 102 R HA -0.084 4.258 4.340 0.003 0.000 0.223 102 R C 2.041 178.355 176.300 0.023 0.000 1.088 102 R CA 1.308 57.419 56.100 0.019 0.000 0.985 102 R CB -0.433 29.868 30.300 0.003 0.000 0.880 102 R HN 0.704 nan 8.270 nan 0.000 0.451 103 Y N 1.294 121.539 120.300 -0.091 0.000 2.224 103 Y HA -0.239 4.313 4.550 0.003 0.000 0.289 103 Y C 2.300 178.174 175.900 -0.043 0.000 1.146 103 Y CA 1.496 59.506 58.100 -0.150 0.000 1.182 103 Y CB -0.059 38.261 38.460 -0.233 0.000 0.983 103 Y HN 0.049 nan 8.280 nan 0.000 0.524 104 A N -0.338 122.643 122.820 0.268 0.000 1.929 104 A HA -0.136 4.186 4.320 0.003 0.000 0.216 104 A C 2.125 179.899 177.584 0.318 0.000 1.176 104 A CA 1.476 53.758 52.037 0.408 0.000 0.628 104 A CB -0.985 18.245 19.000 0.384 0.000 0.816 104 A HN 0.522 nan 8.150 nan 0.000 0.444 105 I N -0.070 120.610 120.570 0.184 0.000 2.361 105 I HA -0.166 4.006 4.170 0.003 0.000 0.251 105 I C 1.838 178.023 176.117 0.113 0.000 1.133 105 I CA 1.053 62.449 61.300 0.160 0.000 1.413 105 I CB 0.122 38.188 38.000 0.111 0.000 1.073 105 I HN 0.109 nan 8.210 nan 0.000 0.424 106 V N 0.182 120.109 119.914 0.021 0.000 3.444 106 V HA -0.145 3.977 4.120 0.003 0.000 0.271 106 V C 0.220 176.223 176.094 -0.151 0.000 1.188 106 V CA 0.578 62.813 62.300 -0.108 0.000 1.168 106 V CB -1.585 30.052 31.823 -0.311 0.000 0.810 106 V HN 0.185 nan 8.190 nan 0.000 0.500 107 Y N -0.226 120.077 120.300 0.004 0.000 2.387 107 Y HA 0.465 5.017 4.550 0.003 0.000 0.330 107 Y C 0.902 176.876 175.900 0.123 0.000 1.133 107 Y CA -1.304 56.844 58.100 0.081 0.000 1.152 107 Y CB 0.560 39.123 38.460 0.172 0.000 1.215 107 Y HN -0.038 nan 8.280 nan 0.000 0.466 108 R N 2.666 123.317 120.500 0.252 0.000 2.486 108 R HA -0.050 4.292 4.340 0.003 0.000 0.303 108 R C 0.303 176.740 176.300 0.228 0.000 0.958 108 R CA 0.633 56.865 56.100 0.220 0.000 1.077 108 R CB 0.007 30.419 30.300 0.187 0.000 0.921 108 R HN 0.883 nan 8.270 nan 0.000 0.406 109 R N 1.673 122.272 120.500 0.164 0.000 4.016 109 R HA -0.238 4.104 4.340 0.003 0.000 0.385 109 R C 1.407 177.530 176.300 -0.295 0.000 1.158 109 R CA 0.715 56.675 56.100 -0.234 0.000 1.117 109 R CB -1.992 28.110 30.300 -0.331 0.000 1.635 109 R HN 1.002 nan 8.270 nan 0.000 0.560 110 G N 1.330 110.201 108.800 0.119 0.000 2.596 110 G HA2 -0.313 3.649 3.960 0.003 0.000 0.223 110 G HA3 -0.313 3.649 3.960 0.003 0.000 0.223 110 G C 1.100 176.058 174.900 0.097 0.000 1.120 110 G CA 1.165 46.382 45.100 0.194 0.000 0.752 110 G HN 0.730 nan 8.290 nan 0.000 0.596 111 W N 1.069 122.450 121.300 0.134 0.000 2.421 111 W HA 0.030 4.692 4.660 0.004 0.000 0.270 111 W C 2.050 178.643 176.519 0.123 0.000 1.233 111 W CA 0.524 57.981 57.345 0.186 0.000 1.226 111 W CB -0.709 28.864 29.460 0.189 0.000 1.121 111 W HN 0.207 nan 8.180 nan 0.000 0.579 112 R N 1.253 121.267 120.500 -0.811 0.000 2.081 112 R HA -0.101 4.241 4.340 0.003 0.000 0.235 112 R C 2.799 178.972 176.300 -0.211 0.000 1.131 112 R CA 1.958 57.571 56.100 -0.810 0.000 0.960 112 R CB -0.961 28.516 30.300 -1.371 0.000 0.856 112 R HN 0.196 nan 8.270 nan 0.000 0.436 113 A N 1.788 124.585 122.820 -0.039 0.000 1.873 113 A HA -0.194 4.128 4.320 0.003 0.000 0.218 113 A C 2.069 179.672 177.584 0.032 0.000 1.193 113 A CA 1.572 53.639 52.037 0.051 0.000 0.629 113 A CB -0.456 18.586 19.000 0.069 0.000 0.826 113 A HN 0.110 nan 8.150 nan 0.000 0.447 114 I N -0.054 120.524 120.570 0.013 0.000 2.394 114 I HA -0.163 4.009 4.170 0.003 0.000 0.251 114 I C 2.816 178.825 176.117 -0.180 0.000 1.136 114 I CA 1.121 62.381 61.300 -0.067 0.000 1.425 114 I CB -1.787 36.157 38.000 -0.094 0.000 1.079 114 I HN 0.350 nan 8.210 nan 0.000 0.425 115 A N 0.587 123.291 122.820 -0.193 0.000 1.968 115 A HA -0.149 4.172 4.320 0.003 0.000 0.217 115 A C 2.354 179.899 177.584 -0.066 0.000 1.169 115 A CA 1.052 52.943 52.037 -0.243 0.000 0.638 115 A CB -0.354 18.713 19.000 0.111 0.000 0.812 115 A HN 0.278 nan 8.150 nan 0.000 0.446 116 K N -0.236 120.164 120.400 0.000 0.000 2.026 116 K HA -0.114 4.208 4.320 0.003 0.000 0.208 116 K C 2.312 178.962 176.600 0.082 0.000 1.048 116 K CA 1.232 57.542 56.287 0.039 0.000 0.929 116 K CB -0.402 32.123 32.500 0.042 0.000 0.713 116 K HN 0.432 nan 8.250 nan 0.000 0.439 117 A N 1.221 124.124 122.820 0.138 0.000 1.978 117 A HA -0.123 4.199 4.320 0.003 0.000 0.220 117 A C 1.886 179.619 177.584 0.248 0.000 1.170 117 A CA 1.301 53.493 52.037 0.259 0.000 0.636 117 A CB -0.412 18.881 19.000 0.489 0.000 0.810 117 A HN 0.220 nan 8.150 nan 0.000 0.448 118 L N -0.958 120.321 121.223 0.093 0.000 2.628 118 L HA 0.100 4.442 4.340 0.003 0.000 0.229 118 L C -0.361 176.499 176.870 -0.017 0.000 1.137 118 L CA -0.076 54.722 54.840 -0.069 0.000 0.909 118 L CB -0.218 41.647 42.059 -0.324 0.000 1.137 118 L HN 0.225 nan 8.230 nan 0.000 0.470 119 D N 0.796 121.251 120.400 0.091 0.000 2.772 119 D HA -0.193 4.449 4.640 0.003 0.000 0.233 119 D C -0.084 176.230 176.300 0.024 0.000 1.143 119 D CA 1.003 55.057 54.000 0.089 0.000 0.700 119 D CB -1.319 39.589 40.800 0.180 0.000 1.076 119 D HN 0.286 nan 8.370 nan 0.000 0.430 120 I N 0.795 121.355 120.570 -0.015 0.000 2.315 120 I HA 0.062 4.234 4.170 0.003 0.000 0.291 120 I C 0.944 177.096 176.117 0.058 0.000 1.006 120 I CA -0.528 60.776 61.300 0.006 0.000 1.265 120 I CB 1.014 39.008 38.000 -0.010 0.000 1.387 120 I HN -0.151 nan 8.210 nan 0.000 0.475 121 D N 5.860 126.294 120.400 0.058 0.000 2.434 121 D HA -0.080 4.562 4.640 0.003 0.000 0.252 121 D C 1.004 177.366 176.300 0.103 0.000 1.185 121 D CA 0.517 54.556 54.000 0.066 0.000 0.886 121 D CB 0.949 41.777 40.800 0.047 0.000 1.148 121 D HN 0.571 nan 8.370 nan 0.000 0.483 122 E N 2.572 122.841 120.200 0.114 0.000 2.333 122 E HA -0.169 4.183 4.350 0.003 0.000 0.198 122 E C 1.458 178.149 176.600 0.151 0.000 1.007 122 E CA 0.651 57.154 56.400 0.172 0.000 0.845 122 E CB 0.232 29.993 29.700 0.102 0.000 0.766 122 E HN 0.550 nan 8.360 nan 0.000 0.507 123 E N 0.338 120.593 120.200 0.092 0.000 2.204 123 E HA -0.157 4.195 4.350 0.003 0.000 0.194 123 E C 0.354 176.989 176.600 0.058 0.000 0.989 123 E CA 0.912 57.352 56.400 0.067 0.000 0.824 123 E CB 0.136 29.863 29.700 0.044 0.000 0.756 123 E HN 0.322 nan 8.360 nan 0.000 0.477 124 D N 0.723 121.156 120.400 0.056 0.000 2.352 124 D HA -0.002 4.639 4.640 0.003 0.000 0.236 124 D C 0.170 176.477 176.300 0.011 0.000 1.148 124 D CA 0.040 54.056 54.000 0.027 0.000 0.844 124 D CB 0.468 41.278 40.800 0.017 0.000 0.933 124 D HN -0.076 nan 8.370 nan 0.000 0.507 125 V N 2.057 122.003 119.914 0.053 0.000 5.804 125 V HA -0.185 3.937 4.120 0.003 0.000 0.152 125 V C -2.026 173.938 176.094 -0.216 0.000 0.723 125 V CA 0.053 62.363 62.300 0.016 0.000 0.503 125 V CB -1.445 30.394 31.823 0.026 0.000 0.269 125 V HN 0.254 nan 8.190 nan 0.000 0.381 126 P HA 0.471 nan 4.420 nan 0.000 0.225 126 P C 0.219 177.024 177.300 -0.826 0.000 1.813 126 P CA 0.485 63.425 63.100 -0.267 0.000 1.013 126 P CB 0.597 32.364 31.700 0.113 0.000 1.961 127 A N 3.037 125.159 122.820 -1.163 0.000 2.304 127 A HA 0.669 4.991 4.320 0.003 0.000 0.271 127 A C -0.018 176.916 177.584 -1.084 0.000 1.091 127 A CA -0.482 50.448 52.037 -1.845 0.000 0.812 127 A CB 0.412 18.705 19.000 -1.179 0.000 1.056 127 A HN 0.407 nan 8.150 nan 0.000 0.489 128 I N 1.105 120.993 120.570 -1.137 0.000 2.586 128 I HA 0.293 4.465 4.170 0.003 0.000 0.288 128 I C -0.931 174.713 176.117 -0.789 0.000 1.147 128 I CA -0.335 60.427 61.300 -0.896 0.000 1.047 128 I CB 1.996 39.664 38.000 -0.554 0.000 1.244 128 I HN 0.636 nan 8.210 nan 0.000 0.429 129 E N 5.319 124.813 120.200 -1.177 0.000 2.312 129 E HA 0.552 4.904 4.350 0.003 0.000 0.267 129 E C -0.534 175.978 176.600 -0.147 0.000 0.894 129 E CA -0.594 55.545 56.400 -0.435 0.000 0.773 129 E CB 3.341 32.887 29.700 -0.256 0.000 1.241 129 E HN 0.414 nan 8.360 nan 0.000 0.432 130 V N -0.783 119.164 119.914 0.056 0.000 2.793 130 V HA 0.416 4.537 4.120 0.003 0.000 0.361 130 V C 0.315 176.584 176.094 0.292 0.000 1.298 130 V CA -0.499 61.959 62.300 0.264 0.000 1.343 130 V CB -0.082 31.815 31.823 0.124 0.000 1.410 130 V HN 0.570 nan 8.190 nan 0.000 0.656 131 R N 1.041 121.639 120.500 0.164 0.000 2.508 131 R HA 0.614 4.956 4.340 0.003 0.000 0.300 131 R C 1.021 177.345 176.300 0.040 0.000 0.970 131 R CA 0.310 56.469 56.100 0.098 0.000 1.102 131 R CB 1.370 31.710 30.300 0.068 0.000 1.246 131 R HN 0.602 nan 8.270 nan 0.000 0.539 132 A N 1.108 123.937 122.820 0.015 0.000 2.608 132 A HA 0.038 4.360 4.320 0.003 0.000 0.239 132 A C 1.158 178.714 177.584 -0.045 0.000 1.018 132 A CA 0.376 52.398 52.037 -0.026 0.000 0.766 132 A CB 0.314 19.263 19.000 -0.086 0.000 0.928 132 A HN 0.059 nan 8.150 nan 0.000 0.512 133 V N 3.580 123.498 119.914 0.007 0.000 3.050 133 V HA 0.022 4.144 4.120 0.003 0.000 0.223 133 V C 2.348 178.529 176.094 0.145 0.000 1.162 133 V CA 1.072 63.401 62.300 0.049 0.000 1.247 133 V CB -0.969 30.852 31.823 -0.004 0.000 1.125 133 V HN 1.023 nan 8.190 nan 0.000 0.508 134 K N 0.586 121.030 120.400 0.073 0.000 2.032 134 K HA -0.160 4.162 4.320 0.003 0.000 0.209 134 K C 2.028 178.578 176.600 -0.084 0.000 1.048 134 K CA 1.796 58.097 56.287 0.023 0.000 0.927 134 K CB -0.032 32.466 32.500 -0.004 0.000 0.712 134 K HN 0.257 nan 8.250 nan 0.000 0.441 135 R N 0.567 121.048 120.500 -0.032 0.000 2.359 135 R HA 0.100 4.442 4.340 0.003 0.000 0.231 135 R C 0.152 176.431 176.300 -0.035 0.000 0.913 135 R CA -0.351 55.725 56.100 -0.040 0.000 1.075 135 R CB 0.062 30.421 30.300 0.097 0.000 1.087 135 R HN 0.124 nan 8.270 nan 0.000 0.515 136 N N 2.183 120.879 118.700 -0.007 0.000 2.452 136 N HA -0.005 4.737 4.740 0.003 0.000 0.266 136 N C -1.610 173.967 175.510 0.111 0.000 1.209 136 N CA -1.491 51.547 53.050 -0.020 0.000 0.929 136 N CB 1.278 39.735 38.487 -0.051 0.000 1.063 136 N HN -0.044 nan 8.380 nan 0.000 0.472 137 P HA -0.086 nan 4.420 nan 0.000 0.220 137 P C 0.278 177.730 177.300 0.253 0.000 1.148 137 P CA 1.149 64.312 63.100 0.105 0.000 0.803 137 P CB 0.442 32.169 31.700 0.044 0.000 0.782 138 L N -0.712 120.625 121.223 0.191 0.000 2.387 138 L HA 0.339 4.681 4.340 0.003 0.000 0.266 138 L C 0.879 177.800 176.870 0.085 0.000 1.059 138 L CA -1.219 53.718 54.840 0.161 0.000 0.801 138 L CB 0.144 42.261 42.059 0.097 0.000 1.223 138 L HN -0.133 nan 8.230 nan 0.000 0.456 139 Q N 1.799 121.494 119.800 -0.175 0.000 2.247 139 Q HA 0.007 4.349 4.340 0.003 0.000 0.288 139 Q C -1.994 173.819 176.000 -0.312 0.000 1.079 139 Q CA -0.924 54.568 55.803 -0.519 0.000 0.932 139 Q CB 1.281 29.751 28.738 -0.447 0.000 1.133 139 Q HN 0.293 nan 8.270 nan 0.000 0.377 140 P HA -0.159 nan 4.420 nan 0.000 0.215 140 P C 0.534 177.843 177.300 0.016 0.000 1.153 140 P CA 2.127 65.167 63.100 -0.100 0.000 0.853 140 P CB 0.118 31.754 31.700 -0.106 0.000 0.788 141 A N -0.907 121.957 122.820 0.072 0.000 1.969 141 A HA -0.138 4.184 4.320 0.003 0.000 0.218 141 A C 2.082 179.682 177.584 0.026 0.000 1.169 141 A CA 1.132 53.339 52.037 0.283 0.000 0.635 141 A CB -1.589 17.700 19.000 0.481 0.000 0.810 141 A HN 0.141 nan 8.150 nan 0.000 0.445 142 L N -1.189 119.776 121.223 -0.430 0.000 2.046 142 L HA -0.164 4.178 4.340 0.003 0.000 0.208 142 L C 2.282 178.964 176.870 -0.313 0.000 1.077 142 L CA 2.479 56.809 54.840 -0.851 0.000 0.747 142 L CB -1.038 40.263 42.059 -1.263 0.000 0.896 142 L HN 0.563 nan 8.230 nan 0.000 0.432 143 Y N -0.050 120.086 120.300 -0.273 0.000 2.274 143 Y HA -0.224 4.328 4.550 0.003 0.000 0.290 143 Y C 2.588 178.415 175.900 -0.122 0.000 1.145 143 Y CA 1.689 59.693 58.100 -0.160 0.000 1.203 143 Y CB -0.080 38.322 38.460 -0.096 0.000 0.984 143 Y HN 0.140 nan 8.280 nan 0.000 0.533 144 R N -0.262 120.259 120.500 0.035 0.000 2.073 144 R HA -0.104 4.238 4.340 0.003 0.000 0.229 144 R C 2.041 178.217 176.300 -0.208 0.000 1.120 144 R CA 1.405 57.449 56.100 -0.094 0.000 0.967 144 R CB -0.202 30.069 30.300 -0.047 0.000 0.862 144 R HN 0.317 nan 8.270 nan 0.000 0.436 145 I N 1.171 121.652 120.570 -0.149 0.000 2.226 145 I HA -0.253 3.919 4.170 0.003 0.000 0.245 145 I C 2.222 178.336 176.117 -0.005 0.000 1.100 145 I CA 1.495 62.751 61.300 -0.073 0.000 1.374 145 I CB -0.965 37.083 38.000 0.080 0.000 1.057 145 I HN 0.224 nan 8.210 nan 0.000 0.413 146 L N -0.250 120.926 121.223 -0.078 0.000 2.083 146 L HA -0.191 4.151 4.340 0.003 0.000 0.209 146 L C 2.649 179.473 176.870 -0.077 0.000 1.083 146 L CA 0.858 55.666 54.840 -0.054 0.000 0.752 146 L CB -0.611 41.369 42.059 -0.131 0.000 0.899 146 L HN 0.055 nan 8.230 nan 0.000 0.433 147 V N -0.356 119.442 119.914 -0.193 0.000 2.307 147 V HA -0.248 3.874 4.120 0.003 0.000 0.245 147 V C 2.735 178.753 176.094 -0.127 0.000 1.045 147 V CA 1.540 63.730 62.300 -0.184 0.000 1.024 147 V CB -0.682 30.982 31.823 -0.265 0.000 0.651 147 V HN 0.465 nan 8.190 nan 0.000 0.449 148 R N -0.051 120.332 120.500 -0.195 0.000 2.096 148 R HA -0.208 4.134 4.340 0.003 0.000 0.240 148 R C 1.971 178.106 176.300 -0.275 0.000 1.139 148 R CA 2.122 58.054 56.100 -0.280 0.000 0.952 148 R CB -0.739 29.297 30.300 -0.440 0.000 0.854 148 R HN 0.605 nan 8.270 nan 0.000 0.436 149 Y N -0.327 119.955 120.300 -0.030 0.000 2.502 149 Y HA 0.151 4.703 4.550 0.003 0.000 0.295 149 Y C 1.454 177.368 175.900 0.023 0.000 1.193 149 Y CA 0.354 58.456 58.100 0.004 0.000 1.295 149 Y CB 0.116 38.581 38.460 0.009 0.000 1.059 149 Y HN 0.429 nan 8.280 nan 0.000 0.514 150 G N 0.884 109.754 108.800 0.117 0.000 2.203 150 G HA2 -0.335 3.627 3.960 0.003 0.000 0.263 150 G HA3 -0.335 3.627 3.960 0.003 0.000 0.263 150 G C 0.400 175.413 174.900 0.189 0.000 1.012 150 G CA -0.203 44.967 45.100 0.117 0.000 0.749 150 G HN 0.195 nan 8.290 nan 0.000 0.512 151 R N 0.297 120.902 120.500 0.175 0.000 4.559 151 R HA 0.208 4.550 4.340 0.003 0.000 0.177 151 R C 1.639 178.001 176.300 0.102 0.000 1.875 151 R CA 0.183 56.391 56.100 0.180 0.000 1.509 151 R CB -0.306 30.055 30.300 0.102 0.000 1.395 151 R HN 0.396 nan 8.270 nan 0.000 0.830 152 V N 1.368 121.373 119.914 0.151 0.000 2.913 152 V HA -0.207 3.915 4.120 0.003 0.000 0.260 152 V C 1.519 177.681 176.094 0.114 0.000 1.098 152 V CA 2.100 64.464 62.300 0.106 0.000 1.121 152 V CB -0.146 31.757 31.823 0.133 0.000 0.714 152 V HN 0.499 nan 8.190 nan 0.000 0.487 153 D N -0.253 120.112 120.400 -0.059 0.000 2.144 153 D HA -0.187 4.455 4.640 0.003 0.000 0.200 153 D C 1.879 178.172 176.300 -0.012 0.000 0.978 153 D CA 1.509 55.373 54.000 -0.226 0.000 0.833 153 D CB -0.395 40.000 40.800 -0.674 0.000 0.961 153 D HN 0.509 nan 8.370 nan 0.000 0.470 154 L N -1.120 120.108 121.223 0.007 0.000 2.298 154 L HA 0.173 4.515 4.340 0.003 0.000 0.209 154 L C 1.167 178.057 176.870 0.032 0.000 1.084 154 L CA -0.339 54.518 54.840 0.028 0.000 0.816 154 L CB -0.231 41.822 42.059 -0.010 0.000 0.967 154 L HN -0.015 nan 8.230 nan 0.000 0.460 155 M N 2.087 121.682 119.600 -0.008 0.000 2.303 155 M HA 0.182 4.664 4.480 0.003 0.000 0.350 155 M C -2.362 173.823 176.300 -0.191 0.000 1.518 155 M CA -1.929 53.319 55.300 -0.086 0.000 1.070 155 M CB 0.161 32.684 32.600 -0.129 0.000 1.910 155 M HN -0.279 nan 8.290 nan 0.000 0.458 156 P HA 0.067 nan 4.420 nan 0.000 0.272 156 P C 0.084 177.207 177.300 -0.296 0.000 1.223 156 P CA -0.319 62.650 63.100 -0.217 0.000 0.784 156 P CB 0.440 32.103 31.700 -0.063 0.000 0.923 157 V N -1.400 118.290 119.914 -0.372 0.000 3.578 157 V HA 0.325 4.447 4.120 0.003 0.000 0.290 157 V C 0.367 176.375 176.094 -0.145 0.000 1.376 157 V CA 0.310 62.447 62.300 -0.272 0.000 1.083 157 V CB -0.227 31.412 31.823 -0.306 0.000 0.911 157 V HN 0.535 nan 8.190 nan 0.000 0.433 158 T N -0.442 114.049 114.554 -0.105 0.000 2.942 158 T HA 0.419 4.771 4.350 0.003 0.000 0.327 158 T C 0.605 175.283 174.700 -0.036 0.000 1.360 158 T CA 0.290 62.351 62.100 -0.064 0.000 1.055 158 T CB 1.976 70.814 68.868 -0.050 0.000 1.261 158 T HN 0.407 nan 8.240 nan 0.000 0.485 159 V N 1.097 120.994 119.914 -0.028 0.000 2.343 159 V HA -0.026 4.096 4.120 0.003 0.000 0.247 159 V C 1.991 178.087 176.094 0.003 0.000 1.051 159 V CA 2.064 64.359 62.300 -0.008 0.000 1.036 159 V CB -0.715 31.103 31.823 -0.009 0.000 0.654 159 V HN 0.827 nan 8.190 nan 0.000 0.451 160 D N 0.679 121.078 120.400 -0.001 0.000 2.254 160 D HA -0.199 4.443 4.640 0.003 0.000 0.201 160 D C 2.067 178.375 176.300 0.013 0.000 0.998 160 D CA 2.122 56.126 54.000 0.006 0.000 0.885 160 D CB -0.148 40.653 40.800 0.001 0.000 0.915 160 D HN 0.752 nan 8.370 nan 0.000 0.460 161 E N -0.589 119.617 120.200 0.010 0.000 2.498 161 E HA 0.100 4.452 4.350 0.003 0.000 0.203 161 E C -0.180 176.436 176.600 0.028 0.000 1.013 161 E CA -0.180 56.231 56.400 0.020 0.000 0.927 161 E CB 1.239 30.949 29.700 0.017 0.000 1.012 161 E HN -0.051 nan 8.360 nan 0.000 0.482 162 V N 4.213 124.144 119.914 0.029 0.000 2.450 162 V HA 0.039 4.161 4.120 0.003 0.000 0.281 162 V C -2.095 174.036 176.094 0.061 0.000 1.019 162 V CA -1.058 61.270 62.300 0.046 0.000 1.062 162 V CB -0.106 31.753 31.823 0.060 0.000 0.979 162 V HN 0.058 nan 8.190 nan 0.000 0.477 163 P HA 0.226 nan 4.420 nan 0.000 0.271 163 P C -2.079 175.278 177.300 0.094 0.000 1.216 163 P CA -1.504 61.639 63.100 0.072 0.000 0.771 163 P CB 0.300 32.042 31.700 0.071 0.000 0.864 164 P HA -0.220 nan 4.420 nan 0.000 0.217 164 P C 1.216 178.598 177.300 0.137 0.000 1.148 164 P CA 1.367 64.539 63.100 0.119 0.000 0.828 164 P CB -0.250 31.506 31.700 0.094 0.000 0.783 165 E N -0.671 119.600 120.200 0.119 0.000 2.396 165 E HA -0.148 4.204 4.350 0.003 0.000 0.200 165 E C 1.378 178.090 176.600 0.187 0.000 1.023 165 E CA 0.953 57.441 56.400 0.146 0.000 0.857 165 E CB -0.796 28.980 29.700 0.126 0.000 0.775 165 E HN 0.310 nan 8.360 nan 0.000 0.525 166 M N 0.085 119.769 119.600 0.139 0.000 2.383 166 M HA 0.322 4.804 4.480 0.003 0.000 0.247 166 M C 0.781 177.139 176.300 0.097 0.000 1.117 166 M CA 0.091 55.441 55.300 0.082 0.000 0.995 166 M CB 0.922 33.544 32.600 0.035 0.000 1.480 166 M HN 0.292 nan 8.290 nan 0.000 0.485 167 A N -0.465 122.465 122.820 0.183 0.000 2.497 167 A HA 0.650 4.972 4.320 0.003 0.000 0.186 167 A C 1.471 179.200 177.584 0.242 0.000 1.242 167 A CA 0.370 52.537 52.037 0.218 0.000 1.625 167 A CB -1.113 18.110 19.000 0.371 0.000 2.054 167 A HN 0.236 nan 8.150 nan 0.000 0.753 168 G N -0.482 108.571 108.800 0.421 0.000 2.462 168 G HA2 -0.003 3.959 3.960 0.003 0.000 0.220 168 G HA3 -0.003 3.959 3.960 0.003 0.000 0.220 168 G C 0.435 175.488 174.900 0.256 0.000 1.121 168 G CA 1.255 46.606 45.100 0.417 0.000 0.758 168 G HN 0.409 nan 8.290 nan 0.000 0.559 169 E N 0.352 120.668 120.200 0.193 0.000 2.830 169 E HA 0.181 4.533 4.350 0.003 0.000 0.225 169 E C 1.137 177.776 176.600 0.064 0.000 1.109 169 E CA -0.669 55.771 56.400 0.068 0.000 1.392 169 E CB -0.187 29.550 29.700 0.061 0.000 1.349 169 E HN 0.593 nan 8.360 nan 0.000 0.433 170 F N 0.156 120.173 119.950 0.112 0.000 2.216 170 F HA -0.049 4.480 4.527 0.003 0.000 0.300 170 F C 1.881 177.824 175.800 0.238 0.000 1.085 170 F CA 0.848 58.981 58.000 0.222 0.000 1.326 170 F CB -0.105 39.068 39.000 0.287 0.000 1.027 170 F HN 0.047 nan 8.300 nan 0.000 0.497 171 E N 0.914 120.652 120.200 -0.770 0.000 2.204 171 E HA -0.168 4.184 4.350 0.003 0.000 0.195 171 E C 2.163 178.663 176.600 -0.167 0.000 0.990 171 E CA 1.084 57.145 56.400 -0.564 0.000 0.821 171 E CB -0.197 29.103 29.700 -0.667 0.000 0.750 171 E HN 0.452 nan 8.360 nan 0.000 0.477 172 R N -0.587 119.865 120.500 -0.081 0.000 2.096 172 R HA -0.110 4.232 4.340 0.003 0.000 0.235 172 R C 2.144 178.488 176.300 0.075 0.000 1.127 172 R CA 1.176 57.273 56.100 -0.004 0.000 0.968 172 R CB -0.296 30.013 30.300 0.014 0.000 0.861 172 R HN 0.209 nan 8.270 nan 0.000 0.440 173 L N 0.647 121.984 121.223 0.190 0.000 2.109 173 L HA -0.059 4.283 4.340 0.003 0.000 0.207 173 L C 1.808 178.893 176.870 0.358 0.000 1.086 173 L CA 1.551 56.588 54.840 0.328 0.000 0.760 173 L CB -0.141 42.196 42.059 0.464 0.000 0.910 173 L HN 0.140 nan 8.230 nan 0.000 0.437 174 I N -0.798 119.908 120.570 0.226 0.000 2.163 174 I HA -0.276 3.896 4.170 0.003 0.000 0.240 174 I C 2.316 178.478 176.117 0.075 0.000 1.081 174 I CA 1.296 62.642 61.300 0.078 0.000 1.353 174 I CB -0.377 37.538 38.000 -0.141 0.000 1.054 174 I HN 0.283 nan 8.210 nan 0.000 0.407 175 E N 0.689 120.897 120.200 0.014 0.000 2.058 175 E HA -0.297 4.055 4.350 0.003 0.000 0.194 175 E C 2.179 178.764 176.600 -0.025 0.000 0.997 175 E CA 1.217 57.607 56.400 -0.017 0.000 0.801 175 E CB -0.235 29.438 29.700 -0.045 0.000 0.746 175 E HN 0.255 nan 8.360 nan 0.000 0.450 176 R N -0.008 120.458 120.500 -0.056 0.000 2.228 176 R HA -0.220 4.122 4.340 0.003 0.000 0.259 176 R C 0.728 176.764 176.300 -0.441 0.000 1.183 176 R CA 1.567 57.512 56.100 -0.259 0.000 1.002 176 R CB -0.166 29.937 30.300 -0.328 0.000 0.879 176 R HN 0.287 nan 8.270 nan 0.000 0.467 177 Y N -0.415 119.896 120.300 0.019 0.000 2.696 177 Y HA 0.199 4.751 4.550 0.003 0.000 0.260 177 Y C 0.023 175.925 175.900 0.004 0.000 1.165 177 Y CA -0.445 57.666 58.100 0.017 0.000 1.189 177 Y CB 0.672 39.151 38.460 0.033 0.000 1.180 177 Y HN 0.060 nan 8.280 nan 0.000 0.538 178 D N -0.865 119.575 120.400 0.068 0.000 3.044 178 D HA -0.191 4.451 4.640 0.003 0.000 0.223 178 D C 0.128 176.455 176.300 0.044 0.000 1.191 178 D CA 0.670 54.692 54.000 0.037 0.000 0.881 178 D CB -1.158 39.656 40.800 0.025 0.000 1.115 178 D HN 0.101 nan 8.370 nan 0.000 0.408 179 V N 1.400 121.352 119.914 0.063 0.000 2.763 179 V HA 0.109 4.231 4.120 0.003 0.000 0.306 179 V C -1.328 174.774 176.094 0.013 0.000 1.059 179 V CA -0.701 61.626 62.300 0.044 0.000 1.138 179 V CB 0.743 32.597 31.823 0.052 0.000 0.940 179 V HN 0.036 nan 8.190 nan 0.000 0.489 180 P HA 0.331 nan 4.420 nan 0.000 0.271 180 P C -0.938 176.353 177.300 -0.014 0.000 1.216 180 P CA 0.090 63.189 63.100 -0.002 0.000 0.771 180 P CB 0.631 32.333 31.700 0.003 0.000 0.864 181 I N 2.615 123.173 120.570 -0.021 0.000 2.466 181 I HA 0.199 4.371 4.170 0.003 0.000 0.289 181 I C 0.458 176.560 176.117 -0.025 0.000 1.026 181 I CA -0.874 60.407 61.300 -0.032 0.000 1.078 181 I CB 1.917 39.890 38.000 -0.045 0.000 1.249 181 I HN 0.356 nan 8.210 nan 0.000 0.429 182 D N 3.705 124.091 120.400 -0.024 0.000 2.451 182 D HA 0.148 4.790 4.640 0.003 0.000 0.259 182 D C 0.659 176.946 176.300 -0.023 0.000 1.201 182 D CA -0.385 53.604 54.000 -0.019 0.000 1.028 182 D CB 0.831 41.623 40.800 -0.014 0.000 1.095 182 D HN 0.504 nan 8.370 nan 0.000 0.539 183 E N -0.922 119.267 120.200 -0.018 0.000 2.106 183 E HA -0.184 4.168 4.350 0.003 0.000 0.192 183 E C 1.707 178.294 176.600 -0.022 0.000 0.984 183 E CA 0.818 57.207 56.400 -0.018 0.000 0.806 183 E CB 0.030 29.722 29.700 -0.013 0.000 0.750 183 E HN 0.491 nan 8.360 nan 0.000 0.458 184 K N 1.192 121.577 120.400 -0.024 0.000 1.991 184 K HA -0.240 4.082 4.320 0.003 0.000 0.212 184 K C 1.867 178.443 176.600 -0.041 0.000 1.049 184 K CA 1.833 58.102 56.287 -0.030 0.000 0.932 184 K CB 0.034 32.515 32.500 -0.031 0.000 0.717 184 K HN 0.018 nan 8.250 nan 0.000 0.441 185 E N 0.170 120.342 120.200 -0.046 0.000 2.097 185 E HA -0.249 4.103 4.350 0.003 0.000 0.196 185 E C 1.997 178.565 176.600 -0.053 0.000 1.000 185 E CA 1.569 57.932 56.400 -0.061 0.000 0.804 185 E CB -0.042 29.618 29.700 -0.067 0.000 0.740 185 E HN 0.316 nan 8.360 nan 0.000 0.454 186 E N 0.893 121.070 120.200 -0.040 0.000 2.118 186 E HA -0.173 4.179 4.350 0.003 0.000 0.195 186 E C 1.853 178.441 176.600 -0.020 0.000 0.992 186 E CA 1.294 57.676 56.400 -0.030 0.000 0.804 186 E CB 0.078 29.763 29.700 -0.025 0.000 0.741 186 E HN 0.117 nan 8.360 nan 0.000 0.458 187 R N -0.439 120.048 120.500 -0.021 0.000 2.090 187 R HA 0.023 4.365 4.340 0.003 0.000 0.228 187 R C 2.469 178.762 176.300 -0.013 0.000 1.110 187 R CA 1.382 57.474 56.100 -0.014 0.000 0.973 187 R CB -0.298 29.993 30.300 -0.015 0.000 0.869 187 R HN 0.259 nan 8.270 nan 0.000 0.440 188 I N 0.742 121.295 120.570 -0.028 0.000 2.286 188 I HA -0.275 3.897 4.170 0.003 0.000 0.248 188 I C 2.091 178.205 176.117 -0.005 0.000 1.115 188 I CA 1.243 62.523 61.300 -0.034 0.000 1.392 188 I CB -0.185 37.769 38.000 -0.077 0.000 1.065 188 I HN 0.150 nan 8.210 nan 0.000 0.418 189 L N 0.314 121.540 121.223 0.005 0.000 2.156 189 L HA -0.183 4.159 4.340 0.003 0.000 0.208 189 L C 2.570 179.497 176.870 0.094 0.000 1.095 189 L CA 1.200 56.082 54.840 0.070 0.000 0.770 189 L CB -0.454 41.625 42.059 0.034 0.000 0.914 189 L HN 0.324 nan 8.230 nan 0.000 0.439 190 E N 0.857 121.083 120.200 0.044 0.000 2.150 190 E HA -0.211 4.141 4.350 0.003 0.000 0.193 190 E C 2.222 178.855 176.600 0.056 0.000 0.985 190 E CA 1.047 57.471 56.400 0.039 0.000 0.814 190 E CB 0.060 29.771 29.700 0.018 0.000 0.752 190 E HN 0.491 nan 8.360 nan 0.000 0.466 191 I N 0.372 120.973 120.570 0.052 0.000 2.406 191 I HA -0.191 3.981 4.170 0.003 0.000 0.249 191 I C 2.076 178.243 176.117 0.084 0.000 1.122 191 I CA 0.595 61.928 61.300 0.055 0.000 1.431 191 I CB 0.029 38.049 38.000 0.034 0.000 1.087 191 I HN 0.192 nan 8.210 nan 0.000 0.424 192 L N -0.092 121.195 121.223 0.107 0.000 2.270 192 L HA -0.035 4.307 4.340 0.003 0.000 0.210 192 L C 2.595 179.654 176.870 0.315 0.000 1.104 192 L CA 0.702 55.620 54.840 0.131 0.000 0.804 192 L CB -0.408 41.650 42.059 -0.002 0.000 0.937 192 L HN 0.089 nan 8.230 nan 0.000 0.450 193 R N 0.005 120.689 120.500 0.306 0.000 2.096 193 R HA -0.207 4.135 4.340 0.003 0.000 0.235 193 R C 2.176 178.569 176.300 0.155 0.000 1.127 193 R CA 1.467 57.686 56.100 0.198 0.000 0.968 193 R CB -0.135 30.201 30.300 0.061 0.000 0.861 193 R HN 0.399 nan 8.270 nan 0.000 0.440 194 E N 0.285 120.564 120.200 0.130 0.000 2.031 194 E HA -0.153 4.199 4.350 0.003 0.000 0.193 194 E C -0.005 176.685 176.600 0.150 0.000 0.994 194 E CA 0.868 57.336 56.400 0.113 0.000 0.800 194 E CB 0.211 29.962 29.700 0.085 0.000 0.752 194 E HN 0.023 nan 8.360 nan 0.000 0.447 195 N N -0.952 117.847 118.700 0.166 0.000 2.571 195 N HA 0.158 4.900 4.740 0.003 0.000 0.286 195 N C -2.561 173.046 175.510 0.161 0.000 1.138 195 N CA -1.610 51.569 53.050 0.214 0.000 0.859 195 N CB 1.809 40.409 38.487 0.188 0.000 1.414 195 N HN -0.185 nan 8.380 nan 0.000 0.529 196 P HA 0.074 nan 4.420 nan 0.000 0.230 196 P C 0.503 177.497 177.300 -0.511 0.000 1.158 196 P CA 0.847 63.731 63.100 -0.359 0.000 0.769 196 P CB 0.142 31.412 31.700 -0.716 0.000 0.807 197 W N -0.747 120.557 121.300 0.006 0.000 3.123 197 W HA 0.210 4.872 4.660 0.003 0.000 0.383 197 W C -0.183 176.325 176.519 -0.017 0.000 1.102 197 W CA -0.105 57.228 57.345 -0.019 0.000 1.865 197 W CB -0.486 28.965 29.460 -0.015 0.000 1.111 197 W HN -0.188 nan 8.180 nan 0.000 0.621 198 T N 3.208 117.839 114.554 0.128 0.000 2.829 198 T HA 0.069 4.421 4.350 0.003 0.000 0.293 198 T C -2.075 172.661 174.700 0.060 0.000 0.970 198 T CA -0.637 61.519 62.100 0.092 0.000 1.168 198 T CB 0.640 69.554 68.868 0.075 0.000 0.911 198 T HN -0.267 nan 8.240 nan 0.000 0.535 199 P HA 0.115 nan 4.420 nan 0.000 0.270 199 P C 0.633 177.973 177.300 0.066 0.000 1.223 199 P CA -0.218 62.878 63.100 -0.007 0.000 0.785 199 P CB 0.502 32.208 31.700 0.009 0.000 0.923 200 H N 0.302 119.356 119.070 -0.026 0.000 2.462 200 H HA -0.124 4.435 4.556 0.004 0.000 0.292 200 H C 1.426 176.732 175.328 -0.037 0.000 1.049 200 H CA 0.971 56.985 56.048 -0.056 0.000 1.334 200 H CB 0.125 29.828 29.762 -0.099 0.000 1.404 200 H HN 0.560 nan 8.280 nan 0.000 0.544 201 D N 0.723 121.183 120.400 0.100 0.000 2.234 201 D HA -0.169 4.473 4.640 0.003 0.000 0.205 201 D C 1.833 178.159 176.300 0.043 0.000 0.962 201 D CA 0.722 54.756 54.000 0.057 0.000 0.855 201 D CB -0.401 40.426 40.800 0.046 0.000 0.951 201 D HN 0.500 nan 8.370 nan 0.000 0.500 202 E N 0.684 120.912 120.200 0.047 0.000 2.051 202 E HA -0.150 4.202 4.350 0.003 0.000 0.192 202 E C 2.251 178.872 176.600 0.035 0.000 0.991 202 E CA 0.901 57.324 56.400 0.039 0.000 0.799 202 E CB -0.130 29.596 29.700 0.042 0.000 0.748 202 E HN 0.324 nan 8.360 nan 0.000 0.449 203 I N 1.120 121.715 120.570 0.042 0.000 2.226 203 I HA -0.263 3.909 4.170 0.003 0.000 0.245 203 I C 2.676 178.794 176.117 0.001 0.000 1.100 203 I CA 0.921 62.233 61.300 0.020 0.000 1.374 203 I CB -0.508 37.498 38.000 0.009 0.000 1.057 203 I HN 0.189 nan 8.210 nan 0.000 0.413 204 A N 1.315 124.136 122.820 0.002 0.000 1.859 204 A HA -0.265 4.057 4.320 0.003 0.000 0.217 204 A C 2.434 180.020 177.584 0.003 0.000 1.198 204 A CA 1.975 54.010 52.037 -0.004 0.000 0.629 204 A CB -0.765 18.237 19.000 0.004 0.000 0.830 204 A HN 0.332 nan 8.150 nan 0.000 0.446 205 R N -1.122 119.385 120.500 0.012 0.000 2.105 205 R HA -0.080 4.262 4.340 0.003 0.000 0.239 205 R C 2.423 178.729 176.300 0.010 0.000 1.135 205 R CA 1.382 57.489 56.100 0.012 0.000 0.967 205 R CB -0.285 30.025 30.300 0.016 0.000 0.861 205 R HN 0.460 nan 8.270 nan 0.000 0.442 206 R N 0.311 120.818 120.500 0.011 0.000 2.148 206 R HA -0.000 4.342 4.340 0.003 0.000 0.223 206 R C 1.746 178.049 176.300 0.005 0.000 1.088 206 R CA 0.880 56.986 56.100 0.010 0.000 0.985 206 R CB 0.080 30.389 30.300 0.014 0.000 0.880 206 R HN 0.252 nan 8.270 nan 0.000 0.451 207 L N -0.996 120.226 121.223 -0.000 0.000 2.693 207 L HA 0.272 4.614 4.340 0.003 0.000 0.235 207 L C 0.849 177.717 176.870 -0.004 0.000 1.127 207 L CA 0.120 54.957 54.840 -0.005 0.000 0.914 207 L CB 0.613 42.664 42.059 -0.013 0.000 1.193 207 L HN 0.273 nan 8.230 nan 0.000 0.502 208 G N 1.448 110.247 108.800 -0.001 0.000 2.221 208 G HA2 -0.258 3.704 3.960 0.003 0.000 0.265 208 G HA3 -0.258 3.704 3.960 0.003 0.000 0.265 208 G C -0.097 174.802 174.900 -0.002 0.000 1.041 208 G CA 0.272 45.372 45.100 0.000 0.000 0.807 208 G HN 0.254 nan 8.290 nan 0.000 0.502 209 L N -0.208 121.011 121.223 -0.006 0.000 2.286 209 L HA 0.814 5.156 4.340 0.003 0.000 0.265 209 L C 1.083 177.949 176.870 -0.006 0.000 1.012 209 L CA -0.634 54.200 54.840 -0.010 0.000 0.818 209 L CB 1.764 43.810 42.059 -0.022 0.000 1.337 209 L HN 0.339 nan 8.230 nan 0.000 0.438 210 S N -0.815 114.882 115.700 -0.005 0.000 2.652 210 S HA 0.304 4.776 4.470 0.003 0.000 0.270 210 S C 1.023 175.615 174.600 -0.013 0.000 1.243 210 S CA -0.800 57.401 58.200 0.001 0.000 0.999 210 S CB 1.614 64.820 63.200 0.010 0.000 0.973 210 S HN 0.333 nan 8.310 nan 0.000 0.544 211 V N 2.276 122.189 119.914 -0.002 0.000 2.231 211 V HA -0.257 3.865 4.120 0.003 0.000 0.250 211 V C 3.037 179.099 176.094 -0.055 0.000 1.058 211 V CA 2.714 65.004 62.300 -0.017 0.000 1.022 211 V CB -1.826 30.012 31.823 0.025 0.000 0.640 211 V HN 1.094 nan 8.190 nan 0.000 0.445 212 S N 0.154 115.847 115.700 -0.011 0.000 2.420 212 S HA -0.273 4.199 4.470 0.003 0.000 0.237 212 S C 1.687 176.271 174.600 -0.026 0.000 1.023 212 S CA 1.853 60.052 58.200 -0.001 0.000 0.991 212 S CB -0.579 62.649 63.200 0.047 0.000 0.792 212 S HN 0.799 nan 8.310 nan 0.000 0.488 213 E N 0.773 120.953 120.200 -0.033 0.000 2.170 213 E HA 0.031 4.383 4.350 0.003 0.000 0.191 213 E C 2.085 178.636 176.600 -0.081 0.000 0.981 213 E CA 0.808 57.186 56.400 -0.038 0.000 0.830 213 E CB -0.293 29.392 29.700 -0.024 0.000 0.775 213 E HN 0.409 nan 8.360 nan 0.000 0.470 214 V N 1.985 121.827 119.914 -0.121 0.000 2.358 214 V HA -0.245 3.877 4.120 0.003 0.000 0.246 214 V C 2.054 177.962 176.094 -0.309 0.000 1.047 214 V CA 1.906 64.088 62.300 -0.196 0.000 1.035 214 V CB -0.368 31.323 31.823 -0.219 0.000 0.658 214 V HN 0.226 nan 8.190 nan 0.000 0.452 215 E N -0.388 119.594 120.200 -0.364 0.000 2.033 215 E HA 0.269 4.621 4.350 0.003 0.000 0.189 215 E C 1.316 177.772 176.600 -0.239 0.000 0.979 215 E CA 0.695 56.749 56.400 -0.576 0.000 0.802 215 E CB -0.119 29.161 29.700 -0.698 0.000 0.763 215 E HN 0.612 nan 8.360 nan 0.000 0.449 216 G N 1.542 110.306 108.800 -0.061 0.000 2.741 216 G HA2 -0.257 3.705 3.960 0.003 0.000 0.222 216 G HA3 -0.257 3.705 3.960 0.003 0.000 0.222 216 G C -0.582 174.422 174.900 0.172 0.000 1.364 216 G CA -0.109 45.022 45.100 0.052 0.000 0.866 216 G HN 0.213 nan 8.290 nan 0.000 0.555 217 E N 0.284 120.581 120.200 0.162 0.000 2.313 217 E HA 0.484 4.835 4.350 0.003 0.000 0.272 217 E C 0.655 177.374 176.600 0.198 0.000 1.038 217 E CA -0.465 56.047 56.400 0.187 0.000 0.863 217 E CB 0.601 30.387 29.700 0.145 0.000 1.060 217 E HN 0.429 nan 8.360 nan 0.000 0.402 218 K N 3.171 123.656 120.400 0.141 0.000 2.686 218 K HA 0.099 4.421 4.320 0.003 0.000 0.244 218 K C -0.834 175.840 176.600 0.124 0.000 1.262 218 K CA 0.183 56.494 56.287 0.040 0.000 1.199 218 K CB -0.387 31.957 32.500 -0.259 0.000 1.428 218 K HN 0.398 nan 8.250 nan 0.000 0.247 219 D N -0.990 119.522 120.400 0.186 0.000 2.803 219 D HA 0.144 4.786 4.640 0.003 0.000 0.218 219 D C -2.318 174.084 176.300 0.170 0.000 1.245 219 D CA -1.758 52.365 54.000 0.206 0.000 0.821 219 D CB 1.905 42.793 40.800 0.146 0.000 1.626 219 D HN -0.219 nan 8.370 nan 0.000 0.487 220 P HA -0.113 nan 4.420 nan 0.000 0.217 220 P C -0.378 176.965 177.300 0.072 0.000 1.148 220 P CA 1.139 64.297 63.100 0.096 0.000 0.828 220 P CB 0.169 31.908 31.700 0.065 0.000 0.783 221 E N -0.691 119.552 120.200 0.071 0.000 2.462 221 E HA 0.300 4.652 4.350 0.003 0.000 0.255 221 E C 0.125 176.758 176.600 0.055 0.000 1.311 221 E CA -0.140 56.292 56.400 0.053 0.000 1.629 221 E CB 0.175 29.902 29.700 0.045 0.000 1.510 221 E HN 0.040 nan 8.360 nan 0.000 0.438 222 S N 0.061 115.797 115.700 0.060 0.000 2.998 222 S HA 0.535 5.007 4.470 0.003 0.000 0.323 222 S C -1.236 173.388 174.600 0.041 0.000 1.141 222 S CA -0.605 57.628 58.200 0.056 0.000 0.873 222 S CB 1.978 65.226 63.200 0.080 0.000 1.315 222 S HN 0.100 nan 8.310 nan 0.000 0.637 223 S N -0.303 115.416 115.700 0.031 0.000 2.733 223 S HA 0.749 5.221 4.470 0.003 0.000 0.294 223 S C -0.423 174.171 174.600 -0.009 0.000 1.149 223 S CA 0.375 58.580 58.200 0.008 0.000 1.034 223 S CB 0.364 63.564 63.200 0.000 0.000 1.015 223 S HN 1.460 nan 8.310 nan 0.000 0.486 224 G N 3.045 111.829 108.800 -0.027 0.000 2.337 224 G HA2 0.220 4.182 3.960 0.003 0.000 0.298 224 G HA3 0.220 4.182 3.960 0.003 0.000 0.298 224 G C 0.010 174.862 174.900 -0.080 0.000 1.335 224 G CA -0.284 44.770 45.100 -0.077 0.000 0.875 224 G HN 0.684 nan 8.290 nan 0.000 0.579 225 I N -0.213 120.259 120.570 -0.163 0.000 2.439 225 I HA 0.119 4.291 4.170 0.003 0.000 0.251 225 I C 2.231 178.423 176.117 0.126 0.000 1.139 225 I CA 1.205 62.436 61.300 -0.115 0.000 1.438 225 I CB -0.444 37.440 38.000 -0.193 0.000 1.085 225 I HN 0.616 nan 8.210 nan 0.000 0.427 226 Y N 0.076 120.402 120.300 0.044 0.000 2.181 226 Y HA -0.277 4.275 4.550 0.003 0.000 0.288 226 Y C 2.688 178.669 175.900 0.136 0.000 1.146 226 Y CA 0.933 59.099 58.100 0.111 0.000 1.164 226 Y CB -0.310 38.170 38.460 0.034 0.000 0.982 226 Y HN 0.195 nan 8.280 nan 0.000 0.515 227 S N 0.440 116.283 115.700 0.239 0.000 2.355 227 S HA -0.199 4.273 4.470 0.003 0.000 0.222 227 S C 1.880 176.557 174.600 0.129 0.000 1.031 227 S CA 1.283 59.582 58.200 0.165 0.000 0.993 227 S CB -0.720 62.540 63.200 0.100 0.000 0.859 227 S HN 0.354 nan 8.310 nan 0.000 0.453 228 L N 0.644 121.899 121.223 0.054 0.000 2.046 228 L HA 0.045 4.387 4.340 0.003 0.000 0.208 228 L C 2.014 178.888 176.870 0.006 0.000 1.077 228 L CA 1.593 56.408 54.840 -0.041 0.000 0.747 228 L CB -0.756 41.194 42.059 -0.182 0.000 0.896 228 L HN 0.370 nan 8.230 nan 0.000 0.432 229 W N -0.391 120.962 121.300 0.089 0.000 2.388 229 W HA -0.160 4.502 4.660 0.004 0.000 0.294 229 W C 2.712 179.277 176.519 0.076 0.000 1.212 229 W CA 0.920 58.317 57.345 0.087 0.000 1.271 229 W CB -0.235 29.289 29.460 0.107 0.000 1.126 229 W HN 0.121 nan 8.180 nan 0.000 0.535 230 S N 0.107 116.030 115.700 0.372 0.000 2.353 230 S HA -0.275 4.196 4.470 0.003 0.000 0.222 230 S C 1.694 176.353 174.600 0.098 0.000 1.035 230 S CA 1.520 59.899 58.200 0.299 0.000 1.025 230 S CB -0.592 62.826 63.200 0.364 0.000 0.902 230 S HN 0.234 nan 8.310 nan 0.000 0.440 231 R N 0.501 121.059 120.500 0.097 0.000 2.119 231 R HA -0.158 4.184 4.340 0.003 0.000 0.246 231 R C 2.063 178.358 176.300 -0.010 0.000 1.146 231 R CA 1.737 57.855 56.100 0.031 0.000 0.962 231 R CB -0.473 29.847 30.300 0.033 0.000 0.863 231 R HN 0.293 nan 8.270 nan 0.000 0.442 232 V N -0.593 119.345 119.914 0.039 0.000 2.255 232 V HA -0.194 3.928 4.120 0.003 0.000 0.243 232 V C 2.296 178.290 176.094 -0.168 0.000 1.038 232 V CA 1.614 63.906 62.300 -0.012 0.000 1.008 232 V CB -0.406 31.551 31.823 0.224 0.000 0.645 232 V HN 0.161 nan 8.190 nan 0.000 0.449 233 V N -0.161 119.722 119.914 -0.052 0.000 2.380 233 V HA -0.249 3.873 4.120 0.003 0.000 0.251 233 V C 2.408 178.326 176.094 -0.293 0.000 1.063 233 V CA 1.974 64.182 62.300 -0.154 0.000 1.055 233 V CB -0.456 31.320 31.823 -0.078 0.000 0.657 233 V HN 0.421 nan 8.190 nan 0.000 0.455 234 V N 0.454 120.156 119.914 -0.353 0.000 3.078 234 V HA -0.154 3.968 4.120 0.003 0.000 0.265 234 V C 1.903 177.863 176.094 -0.223 0.000 1.122 234 V CA 1.654 63.744 62.300 -0.350 0.000 1.141 234 V CB -0.704 30.922 31.823 -0.330 0.000 0.735 234 V HN 0.643 nan 8.190 nan 0.000 0.498 235 N N -0.563 117.977 118.700 -0.268 0.000 2.322 235 N HA 0.206 4.948 4.740 0.003 0.000 0.181 235 N C 0.551 175.892 175.510 -0.282 0.000 1.088 235 N CA 0.100 52.998 53.050 -0.253 0.000 0.885 235 N CB 0.708 39.023 38.487 -0.286 0.000 1.013 235 N HN 0.376 nan 8.380 nan 0.000 0.472 236 I N 2.846 123.198 120.570 -0.363 0.000 2.396 236 I HA -0.000 4.172 4.170 0.003 0.000 0.289 236 I C 0.732 176.819 176.117 -0.051 0.000 1.056 236 I CA -0.341 60.848 61.300 -0.186 0.000 1.365 236 I CB 0.497 38.400 38.000 -0.162 0.000 1.407 236 I HN 0.101 nan 8.210 nan 0.000 0.509 237 E N 6.803 127.015 120.200 0.020 0.000 2.354 237 E HA 0.035 4.386 4.350 0.003 0.000 0.269 237 E C -0.854 175.790 176.600 0.073 0.000 1.036 237 E CA -0.585 55.846 56.400 0.052 0.000 0.876 237 E CB 0.752 30.488 29.700 0.060 0.000 1.009 237 E HN 0.496 nan 8.360 nan 0.000 0.416 238 Y N 2.507 122.798 120.300 -0.014 0.000 2.632 238 Y HA 0.007 4.559 4.550 0.003 0.000 0.329 238 Y C -0.310 175.586 175.900 -0.005 0.000 1.174 238 Y CA 0.497 58.592 58.100 -0.008 0.000 1.469 238 Y CB 0.740 39.198 38.460 -0.003 0.000 1.242 238 Y HN 0.630 nan 8.280 nan 0.000 0.540 239 D N 4.919 125.065 120.400 -0.424 0.000 2.485 239 D HA 0.077 4.719 4.640 0.003 0.000 0.229 239 D C 0.744 176.831 176.300 -0.355 0.000 1.101 239 D CA -0.316 53.520 54.000 -0.273 0.000 0.906 239 D CB 0.757 41.419 40.800 -0.229 0.000 1.019 239 D HN 0.711 nan 8.370 nan 0.000 0.516 240 E N 3.731 123.869 120.200 -0.102 0.000 2.150 240 E HA -0.154 4.198 4.350 0.003 0.000 0.193 240 E C 1.380 177.952 176.600 -0.047 0.000 0.985 240 E CA 1.395 57.808 56.400 0.022 0.000 0.814 240 E CB 0.198 29.987 29.700 0.149 0.000 0.752 240 E HN 0.430 nan 8.360 nan 0.000 0.466 241 R N -0.385 120.072 120.500 -0.072 0.000 2.070 241 R HA -0.055 4.287 4.340 0.003 0.000 0.232 241 R C 2.522 178.735 176.300 -0.145 0.000 1.138 241 R CA 1.918 57.971 56.100 -0.078 0.000 0.936 241 R CB -0.893 29.370 30.300 -0.062 0.000 0.839 241 R HN 0.173 nan 8.270 nan 0.000 0.429 242 T N 1.253 115.676 114.554 -0.219 0.000 2.684 242 T HA -0.191 4.161 4.350 0.003 0.000 0.267 242 T C 2.004 176.406 174.700 -0.496 0.000 1.036 242 T CA 1.563 63.433 62.100 -0.383 0.000 1.148 242 T CB -0.412 68.217 68.868 -0.398 0.000 0.863 242 T HN 0.425 nan 8.240 nan 0.000 0.436 243 A N 2.025 124.629 122.820 -0.359 0.000 1.927 243 A HA -0.273 4.049 4.320 0.003 0.000 0.220 243 A C 2.186 179.722 177.584 -0.080 0.000 1.185 243 A CA 2.219 54.131 52.037 -0.208 0.000 0.639 243 A CB -0.545 18.354 19.000 -0.169 0.000 0.820 243 A HN 0.616 nan 8.150 nan 0.000 0.451 244 K N -0.886 119.475 120.400 -0.066 0.000 2.155 244 K HA -0.034 4.288 4.320 0.003 0.000 0.203 244 K C 2.244 178.832 176.600 -0.019 0.000 1.052 244 K CA 1.099 57.379 56.287 -0.011 0.000 0.948 244 K CB -0.155 32.344 32.500 -0.001 0.000 0.728 244 K HN 0.387 nan 8.250 nan 0.000 0.448 245 R N 0.432 120.887 120.500 -0.074 0.000 2.075 245 R HA -0.077 4.265 4.340 0.003 0.000 0.232 245 R C 2.150 178.477 176.300 0.045 0.000 1.126 245 R CA 1.498 57.574 56.100 -0.039 0.000 0.963 245 R CB -0.418 29.836 30.300 -0.077 0.000 0.858 245 R HN 0.466 nan 8.270 nan 0.000 0.435 246 H N -0.332 118.713 119.070 -0.041 0.000 2.319 246 H HA -0.127 4.431 4.556 0.003 0.000 0.299 246 H C 2.241 177.530 175.328 -0.065 0.000 1.092 246 H CA 1.354 57.366 56.048 -0.061 0.000 1.302 246 H CB 0.057 29.773 29.762 -0.076 0.000 1.373 246 H HN -0.030 nan 8.280 nan 0.000 0.497 247 V N 1.261 121.231 119.914 0.094 0.000 2.295 247 V HA -0.233 3.889 4.120 0.003 0.000 0.246 247 V C 2.138 178.264 176.094 0.054 0.000 1.049 247 V CA 1.655 63.988 62.300 0.055 0.000 1.024 247 V CB -0.216 31.650 31.823 0.071 0.000 0.648 247 V HN 0.377 nan 8.190 nan 0.000 0.447 248 K N -0.093 120.337 120.400 0.050 0.000 2.243 248 K HA -0.033 4.289 4.320 0.003 0.000 0.201 248 K C 2.162 178.788 176.600 0.044 0.000 1.051 248 K CA 0.860 57.176 56.287 0.047 0.000 0.970 248 K CB -0.305 32.217 32.500 0.036 0.000 0.755 248 K HN 0.390 nan 8.250 nan 0.000 0.465 249 R N 1.925 122.449 120.500 0.040 0.000 2.093 249 R HA -0.051 4.291 4.340 0.003 0.000 0.224 249 R C 2.330 178.644 176.300 0.023 0.000 1.101 249 R CA 1.016 57.136 56.100 0.033 0.000 0.979 249 R CB 0.009 30.334 30.300 0.041 0.000 0.877 249 R HN 0.171 nan 8.270 nan 0.000 0.441 250 R N -0.230 120.271 120.500 0.002 0.000 2.115 250 R HA -0.076 4.266 4.340 0.003 0.000 0.230 250 R C 0.820 177.164 176.300 0.073 0.000 1.111 250 R CA 1.682 57.759 56.100 -0.039 0.000 0.976 250 R CB -0.338 29.827 30.300 -0.224 0.000 0.870 250 R HN 0.163 nan 8.270 nan 0.000 0.445 251 D N 0.952 121.426 120.400 0.124 0.000 2.144 251 D HA -0.139 4.503 4.640 0.003 0.000 0.200 251 D C 1.962 178.322 176.300 0.099 0.000 0.978 251 D CA 1.092 55.190 54.000 0.164 0.000 0.833 251 D CB -0.218 40.663 40.800 0.135 0.000 0.961 251 D HN 0.331 nan 8.370 nan 0.000 0.470 252 R N 0.559 121.099 120.500 0.066 0.000 2.066 252 R HA -0.073 4.269 4.340 0.003 0.000 0.232 252 R C 2.362 178.690 176.300 0.046 0.000 1.131 252 R CA 0.763 56.891 56.100 0.047 0.000 0.955 252 R CB -0.366 29.954 30.300 0.033 0.000 0.851 252 R HN 0.136 nan 8.270 nan 0.000 0.432 253 L N 0.813 122.057 121.223 0.035 0.000 1.978 253 L HA -0.280 4.062 4.340 0.003 0.000 0.218 253 L C 2.594 179.492 176.870 0.047 0.000 1.075 253 L CA 1.250 56.100 54.840 0.017 0.000 0.767 253 L CB -0.845 41.205 42.059 -0.016 0.000 0.890 253 L HN 0.292 nan 8.230 nan 0.000 0.434 254 L N 0.081 121.372 121.223 0.113 0.000 1.997 254 L HA -0.269 4.072 4.340 0.003 0.000 0.216 254 L C 2.712 179.716 176.870 0.224 0.000 1.074 254 L CA 1.909 56.877 54.840 0.214 0.000 0.763 254 L CB -0.816 41.392 42.059 0.249 0.000 0.890 254 L HN 0.267 nan 8.230 nan 0.000 0.434 255 E N -0.243 120.034 120.200 0.128 0.000 2.085 255 E HA -0.264 4.088 4.350 0.003 0.000 0.194 255 E C 2.137 178.828 176.600 0.152 0.000 0.994 255 E CA 1.671 58.142 56.400 0.120 0.000 0.801 255 E CB -0.296 29.442 29.700 0.063 0.000 0.743 255 E HN 0.668 nan 8.360 nan 0.000 0.453 256 E N 0.545 120.804 120.200 0.098 0.000 2.051 256 E HA -0.123 4.229 4.350 0.003 0.000 0.192 256 E C 2.341 178.995 176.600 0.089 0.000 0.991 256 E CA 0.727 57.169 56.400 0.069 0.000 0.799 256 E CB -0.116 29.598 29.700 0.024 0.000 0.748 256 E HN 0.178 nan 8.360 nan 0.000 0.449 257 L N -0.280 120.969 121.223 0.043 0.000 2.083 257 L HA -0.200 4.142 4.340 0.003 0.000 0.209 257 L C 2.253 179.204 176.870 0.136 0.000 1.083 257 L CA 1.013 55.805 54.840 -0.080 0.000 0.752 257 L CB -0.430 41.251 42.059 -0.630 0.000 0.899 257 L HN 0.195 nan 8.230 nan 0.000 0.433 258 Y N 0.618 121.023 120.300 0.175 0.000 2.242 258 Y HA -0.203 4.348 4.550 0.001 0.000 0.291 258 Y C 2.585 178.571 175.900 0.144 0.000 1.137 258 Y CA 1.272 59.502 58.100 0.216 0.000 1.181 258 Y CB -0.154 38.406 38.460 0.167 0.000 0.989 258 Y HN 0.198 nan 8.280 nan 0.000 0.527 259 E N -1.292 119.047 120.200 0.233 0.000 2.077 259 E HA -0.266 4.086 4.350 0.003 0.000 0.193 259 E C 1.917 178.604 176.600 0.146 0.000 0.989 259 E CA 1.334 57.822 56.400 0.147 0.000 0.800 259 E CB -0.302 29.456 29.700 0.097 0.000 0.746 259 E HN 0.632 nan 8.360 nan 0.000 0.452 260 H N 0.238 119.322 119.070 0.023 0.000 2.256 260 H HA -0.161 4.396 4.556 0.002 0.000 0.299 260 H C 2.374 177.700 175.328 -0.003 0.000 1.071 260 H CA 1.240 57.285 56.048 -0.005 0.000 1.280 260 H CB 0.009 29.755 29.762 -0.026 0.000 1.370 260 H HN 0.099 nan 8.280 nan 0.000 0.490 261 L N 1.307 122.571 121.223 0.068 0.000 2.051 261 L HA -0.207 4.135 4.340 0.003 0.000 0.214 261 L C 2.031 178.889 176.870 -0.020 0.000 1.076 261 L CA 1.821 56.642 54.840 -0.031 0.000 0.758 261 L CB -0.475 41.533 42.059 -0.085 0.000 0.890 261 L HN 0.345 nan 8.230 nan 0.000 0.433 262 E N -0.418 119.794 120.200 0.019 0.000 2.152 262 E HA -0.215 4.137 4.350 0.003 0.000 0.192 262 E C 2.006 178.612 176.600 0.009 0.000 0.983 262 E CA 1.060 57.474 56.400 0.023 0.000 0.818 262 E CB -0.098 29.639 29.700 0.062 0.000 0.758 262 E HN 0.738 nan 8.360 nan 0.000 0.467 263 E N 0.967 121.182 120.200 0.025 0.000 2.047 263 E HA -0.158 4.194 4.350 0.003 0.000 0.191 263 E C 2.228 178.784 176.600 -0.073 0.000 0.987 263 E CA 0.692 57.089 56.400 -0.005 0.000 0.799 263 E CB -0.116 29.601 29.700 0.029 0.000 0.752 263 E HN 0.190 nan 8.360 nan 0.000 0.449 264 L N 1.048 122.237 121.223 -0.057 0.000 2.131 264 L HA -0.154 4.188 4.340 0.003 0.000 0.210 264 L C 2.919 179.690 176.870 -0.164 0.000 1.092 264 L CA 1.205 55.942 54.840 -0.172 0.000 0.759 264 L CB -0.422 41.599 42.059 -0.063 0.000 0.903 264 L HN 0.232 nan 8.230 nan 0.000 0.435 265 S N 0.169 115.835 115.700 -0.058 0.000 2.343 265 S HA -0.230 4.242 4.470 0.003 0.000 0.219 265 S C 1.807 176.394 174.600 -0.022 0.000 1.033 265 S CA 1.639 59.834 58.200 -0.009 0.000 1.014 265 S CB -0.155 63.046 63.200 0.001 0.000 0.915 265 S HN 0.450 nan 8.310 nan 0.000 0.435 266 E N 0.534 120.708 120.200 -0.043 0.000 2.077 266 E HA -0.117 4.235 4.350 0.003 0.000 0.193 266 E C 2.415 178.970 176.600 -0.076 0.000 0.989 266 E CA 1.080 57.457 56.400 -0.039 0.000 0.800 266 E CB -0.193 29.488 29.700 -0.032 0.000 0.746 266 E HN 0.463 nan 8.360 nan 0.000 0.452 267 R N -0.584 119.809 120.500 -0.179 0.000 2.105 267 R HA -0.174 4.168 4.340 0.003 0.000 0.239 267 R C 1.511 177.664 176.300 -0.245 0.000 1.135 267 R CA 1.633 57.554 56.100 -0.298 0.000 0.967 267 R CB 0.022 29.993 30.300 -0.547 0.000 0.861 267 R HN 0.338 nan 8.270 nan 0.000 0.442 268 Y N -1.054 119.235 120.300 -0.018 0.000 2.351 268 Y HA 0.157 4.709 4.550 0.003 0.000 0.291 268 Y C 1.106 176.988 175.900 -0.029 0.000 1.153 268 Y CA -0.790 57.290 58.100 -0.034 0.000 1.193 268 Y CB 0.129 38.555 38.460 -0.057 0.000 1.187 268 Y HN -0.099 nan 8.280 nan 0.000 0.524 269 L N 0.000 121.306 121.223 0.138 0.000 2.949 269 L HA 0.000 4.342 4.340 0.003 0.000 0.249 269 L CA 0.000 54.891 54.840 0.085 0.000 0.813 269 L CB 0.000 42.113 42.059 0.089 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502