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 3qgm_1_C DATA FIRST_RESID 3 DATA SEQUENCE PDKKGYIIDI DGVIGKSVTP IPEGVEGVKK LKELGKKIIF VSNNSTRSRR DATA SEQUENCE ILLERLRSFG LEVGEDEILV ATYATARFIA REKPNAKVFT TGEEGLIEEL DATA SEQUENCE RLAGLEIVDY DEAEYLVVGS NRKINFELXT KALRACLRGI RYIATNPDRI DATA SEQUENCE FPAEDGPIPG TGXIIGALYW XTGREPDVVV GKPSEVIXRE ALDILGLDAK DATA SEQUENCE DVAVVGDQID VDVAAGKAIG AETVLVLTGV TTRENLDQXI ERHGLKPDYV DATA SEQUENCE FNSLKDXVEA L 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.305 177.300 0.008 0.000 1.155 3 P CA 0.000 63.121 63.100 0.035 0.000 0.800 3 P CB 0.000 31.745 31.700 0.074 0.000 0.726 4 D N 1.959 122.372 120.400 0.020 0.000 2.443 4 D HA 0.091 4.749 4.640 0.030 0.000 0.234 4 D C 0.012 176.318 176.300 0.010 0.000 1.172 4 D CA 0.583 54.609 54.000 0.042 0.000 0.878 4 D CB 1.194 42.012 40.800 0.031 0.000 1.204 4 D HN 0.188 nan 8.370 nan 0.000 0.453 5 K N 1.516 121.908 120.400 -0.013 0.000 2.400 5 K HA 0.256 4.594 4.320 0.030 0.000 0.246 5 K C 0.658 177.166 176.600 -0.154 0.000 0.995 5 K CA -0.867 55.309 56.287 -0.185 0.000 0.840 5 K CB 1.879 34.103 32.500 -0.460 0.000 1.293 5 K HN 0.125 nan 8.250 nan 0.000 0.445 6 K N 0.324 120.632 120.400 -0.154 0.000 2.148 6 K HA -0.014 4.324 4.320 0.030 0.000 0.204 6 K C 0.964 177.493 176.600 -0.118 0.000 1.050 6 K CA 1.034 57.265 56.287 -0.094 0.000 0.942 6 K CB 0.145 32.601 32.500 -0.073 0.000 0.724 6 K HN 0.747 nan 8.250 nan 0.000 0.446 7 G N -0.896 107.724 108.800 -0.301 0.000 2.682 7 G HA2 0.529 4.507 3.960 0.030 0.000 0.290 7 G HA3 0.529 4.507 3.960 0.030 0.000 0.290 7 G C -1.953 172.556 174.900 -0.651 0.000 1.425 7 G CA -0.667 44.268 45.100 -0.274 0.000 0.807 7 G HN 0.009 nan 8.290 nan 0.000 0.482 8 Y N -0.504 119.741 120.300 -0.093 0.000 2.396 8 Y HA 0.477 5.043 4.550 0.025 0.000 0.332 8 Y C 0.020 175.842 175.900 -0.130 0.000 1.034 8 Y CA -0.651 57.387 58.100 -0.104 0.000 1.057 8 Y CB 2.278 40.663 38.460 -0.125 0.000 1.220 8 Y HN 0.373 nan 8.280 nan 0.000 0.440 9 I N 5.554 126.132 120.570 0.012 0.000 2.297 9 I HA 0.333 4.521 4.170 0.030 0.000 0.291 9 I C -0.582 175.546 176.117 0.019 0.000 1.033 9 I CA -0.111 61.183 61.300 -0.011 0.000 1.253 9 I CB 0.369 38.369 38.000 -0.000 0.000 1.396 9 I HN 0.447 nan 8.210 nan 0.000 0.476 10 I N 5.339 125.889 120.570 -0.034 0.000 2.355 10 I HA 0.197 4.385 4.170 0.030 0.000 0.288 10 I C -0.045 176.153 176.117 0.134 0.000 0.999 10 I CA -0.778 60.539 61.300 0.029 0.000 1.163 10 I CB 1.475 39.447 38.000 -0.048 0.000 1.316 10 I HN 0.468 nan 8.210 nan 0.000 0.454 11 D N 5.444 125.924 120.400 0.133 0.000 2.488 11 D HA 0.064 4.722 4.640 0.030 0.000 0.238 11 D C 0.758 177.175 176.300 0.195 0.000 1.138 11 D CA 0.564 54.651 54.000 0.145 0.000 0.873 11 D CB 1.083 41.948 40.800 0.108 0.000 1.183 11 D HN 0.406 nan 8.370 nan 0.000 0.458 12 I N 1.478 122.159 120.570 0.186 0.000 2.368 12 I HA -0.047 4.141 4.170 0.030 0.000 0.238 12 I C 0.554 176.753 176.117 0.138 0.000 1.076 12 I CA 0.327 61.726 61.300 0.165 0.000 1.397 12 I CB -0.100 37.960 38.000 0.101 0.000 1.141 12 I HN 0.338 nan 8.210 nan 0.000 0.430 13 D N 1.271 121.749 120.400 0.131 0.000 2.383 13 D HA 0.250 4.908 4.640 0.030 0.000 0.252 13 D C 0.941 177.307 176.300 0.111 0.000 1.166 13 D CA 1.102 55.185 54.000 0.138 0.000 0.879 13 D CB 1.244 42.154 40.800 0.183 0.000 1.164 13 D HN 0.513 nan 8.370 nan 0.000 0.462 14 G N 1.133 109.985 108.800 0.087 0.000 2.176 14 G HA2 -0.298 3.680 3.960 0.030 0.000 0.253 14 G HA3 -0.298 3.680 3.960 0.030 0.000 0.253 14 G C 0.847 175.781 174.900 0.057 0.000 0.979 14 G CA 0.429 45.562 45.100 0.056 0.000 0.641 14 G HN 0.462 nan 8.290 nan 0.000 0.530 15 V N -0.235 119.724 119.914 0.075 0.000 3.029 15 V HA 0.339 4.477 4.120 0.030 0.000 0.230 15 V C 2.162 178.298 176.094 0.071 0.000 1.254 15 V CA 1.142 63.489 62.300 0.077 0.000 1.276 15 V CB -0.061 31.825 31.823 0.105 0.000 1.080 15 V HN 0.181 nan 8.190 nan 0.000 0.495 16 I N 0.040 120.669 120.570 0.099 0.000 3.172 16 I HA 0.419 4.607 4.170 0.030 0.000 0.278 16 I C 1.013 177.158 176.117 0.048 0.000 1.174 16 I CA 1.239 62.596 61.300 0.095 0.000 1.445 16 I CB -0.353 37.734 38.000 0.145 0.000 1.175 16 I HN 0.407 nan 8.210 nan 0.000 0.447 17 G N 0.656 109.514 108.800 0.097 0.000 2.660 17 G HA2 0.525 4.503 3.960 0.030 0.000 0.290 17 G HA3 0.525 4.503 3.960 0.030 0.000 0.290 17 G C -1.131 173.825 174.900 0.094 0.000 1.432 17 G CA -0.591 44.553 45.100 0.072 0.000 0.807 17 G HN -0.060 nan 8.290 nan 0.000 0.485 18 K N 1.299 121.745 120.400 0.078 0.000 2.464 18 K HA 0.603 4.941 4.320 0.030 0.000 0.252 18 K C 0.481 177.169 176.600 0.147 0.000 1.000 18 K CA 0.044 56.396 56.287 0.109 0.000 0.951 18 K CB 1.421 33.956 32.500 0.060 0.000 1.183 18 K HN 0.762 nan 8.250 nan 0.000 0.445 19 S N 0.825 116.633 115.700 0.181 0.000 4.114 19 S HA -0.256 4.231 4.470 0.030 0.000 0.618 19 S C 1.151 175.871 174.600 0.200 0.000 1.937 19 S CA 1.767 60.061 58.200 0.157 0.000 4.228 19 S CB -1.116 62.171 63.200 0.145 0.000 0.216 19 S HN 0.691 nan 8.310 nan 0.000 0.528 20 V N 0.237 120.254 119.914 0.172 0.000 3.573 20 V HA 0.378 4.516 4.120 0.030 0.000 0.270 20 V C 0.752 177.015 176.094 0.282 0.000 1.221 20 V CA 1.300 63.737 62.300 0.230 0.000 1.163 20 V CB -0.505 31.392 31.823 0.124 0.000 0.847 20 V HN 0.606 nan 8.190 nan 0.000 0.468 21 T N 4.965 119.611 114.554 0.154 0.000 2.743 21 T HA 0.435 4.803 4.350 0.030 0.000 0.292 21 T C -2.521 172.011 174.700 -0.280 0.000 0.972 21 T CA -0.934 61.149 62.100 -0.028 0.000 0.967 21 T CB 1.612 70.469 68.868 -0.018 0.000 0.926 21 T HN 0.350 nan 8.240 nan 0.000 0.459 22 P HA 0.280 nan 4.420 nan 0.000 0.272 22 P C -0.622 176.425 177.300 -0.421 0.000 1.223 22 P CA -0.416 62.067 63.100 -1.028 0.000 0.784 22 P CB 0.860 31.804 31.700 -1.260 0.000 0.923 23 I N 4.364 124.756 120.570 -0.297 0.000 2.306 23 I HA 0.160 4.348 4.170 0.030 0.000 0.288 23 I C -1.442 174.593 176.117 -0.137 0.000 1.036 23 I CA -2.374 58.836 61.300 -0.150 0.000 1.221 23 I CB 1.527 39.484 38.000 -0.072 0.000 1.385 23 I HN 0.182 nan 8.210 nan 0.000 0.472 24 P HA -0.171 nan 4.420 nan 0.000 0.215 24 P C 1.096 178.358 177.300 -0.062 0.000 1.153 24 P CA 1.376 64.418 63.100 -0.097 0.000 0.853 24 P CB 0.285 31.939 31.700 -0.076 0.000 0.788 25 E N -1.094 119.077 120.200 -0.048 0.000 2.208 25 E HA -0.058 4.310 4.350 0.030 0.000 0.193 25 E C 2.189 178.772 176.600 -0.029 0.000 0.988 25 E CA 0.952 57.332 56.400 -0.034 0.000 0.828 25 E CB -0.683 29.004 29.700 -0.023 0.000 0.763 25 E HN 0.233 nan 8.360 nan 0.000 0.478 26 G N 0.562 109.347 108.800 -0.025 0.000 2.404 26 G HA2 -0.210 3.768 3.960 0.030 0.000 0.214 26 G HA3 -0.210 3.768 3.960 0.030 0.000 0.214 26 G C 1.695 176.602 174.900 0.011 0.000 1.189 26 G CA 0.558 45.657 45.100 -0.001 0.000 0.789 26 G HN 0.115 nan 8.290 nan 0.000 0.533 27 V N 0.694 120.601 119.914 -0.012 0.000 2.287 27 V HA -0.202 3.936 4.120 0.030 0.000 0.248 27 V C 2.608 178.707 176.094 0.009 0.000 1.053 27 V CA 2.286 64.592 62.300 0.010 0.000 1.027 27 V CB -0.472 31.335 31.823 -0.028 0.000 0.646 27 V HN 0.489 nan 8.190 nan 0.000 0.447 28 E N 0.032 120.222 120.200 -0.016 0.000 2.085 28 E HA -0.199 4.169 4.350 0.030 0.000 0.194 28 E C 2.298 178.880 176.600 -0.031 0.000 0.994 28 E CA 1.300 57.687 56.400 -0.022 0.000 0.801 28 E CB -0.417 29.264 29.700 -0.031 0.000 0.743 28 E HN 0.629 nan 8.360 nan 0.000 0.453 29 G N 0.467 109.244 108.800 -0.039 0.000 2.446 29 G HA2 -0.253 3.725 3.960 0.030 0.000 0.217 29 G HA3 -0.253 3.725 3.960 0.030 0.000 0.217 29 G C 1.660 176.520 174.900 -0.067 0.000 1.168 29 G CA 0.986 46.043 45.100 -0.071 0.000 0.771 29 G HN 0.204 nan 8.290 nan 0.000 0.551 30 V N 0.712 120.626 119.914 -0.001 0.000 2.295 30 V HA -0.185 3.953 4.120 0.030 0.000 0.246 30 V C 2.793 178.897 176.094 0.017 0.000 1.049 30 V CA 2.327 64.651 62.300 0.040 0.000 1.024 30 V CB -0.477 31.459 31.823 0.187 0.000 0.648 30 V HN 0.346 nan 8.190 nan 0.000 0.447 31 K N -0.266 120.145 120.400 0.018 0.000 2.063 31 K HA -0.207 4.131 4.320 0.030 0.000 0.208 31 K C 2.388 178.979 176.600 -0.016 0.000 1.048 31 K CA 1.244 57.537 56.287 0.010 0.000 0.928 31 K CB -0.233 32.271 32.500 0.007 0.000 0.713 31 K HN 0.150 nan 8.250 nan 0.000 0.442 32 K N 1.425 121.802 120.400 -0.038 0.000 2.057 32 K HA -0.088 4.250 4.320 0.030 0.000 0.207 32 K C 2.021 178.576 176.600 -0.074 0.000 1.049 32 K CA 1.285 57.537 56.287 -0.058 0.000 0.931 32 K CB -0.395 32.058 32.500 -0.078 0.000 0.714 32 K HN 0.141 nan 8.250 nan 0.000 0.440 33 L N 0.604 121.765 121.223 -0.105 0.000 2.042 33 L HA -0.213 4.144 4.340 0.030 0.000 0.210 33 L C 2.397 179.229 176.870 -0.064 0.000 1.076 33 L CA 1.537 56.296 54.840 -0.136 0.000 0.749 33 L CB -0.238 41.686 42.059 -0.226 0.000 0.893 33 L HN 0.151 nan 8.230 nan 0.000 0.432 34 K N -0.309 120.072 120.400 -0.032 0.000 2.155 34 K HA -0.130 4.208 4.320 0.030 0.000 0.203 34 K C 1.874 178.471 176.600 -0.006 0.000 1.052 34 K CA 0.921 57.206 56.287 -0.005 0.000 0.948 34 K CB 0.008 32.518 32.500 0.018 0.000 0.728 34 K HN 0.333 nan 8.250 nan 0.000 0.448 35 E N 0.574 120.766 120.200 -0.014 0.000 2.338 35 E HA -0.119 4.249 4.350 0.030 0.000 0.197 35 E C 1.399 177.991 176.600 -0.015 0.000 1.007 35 E CA 0.632 57.025 56.400 -0.013 0.000 0.849 35 E CB 0.080 29.770 29.700 -0.017 0.000 0.774 35 E HN 0.263 nan 8.360 nan 0.000 0.506 36 L N -0.482 120.728 121.223 -0.021 0.000 2.592 36 L HA 0.141 4.499 4.340 0.030 0.000 0.227 36 L C 1.206 178.076 176.870 -0.000 0.000 1.127 36 L CA 0.221 55.051 54.840 -0.016 0.000 0.884 36 L CB 0.301 42.343 42.059 -0.028 0.000 1.065 36 L HN 0.210 nan 8.230 nan 0.000 0.457 37 G N 0.136 108.938 108.800 0.002 0.000 2.176 37 G HA2 -0.233 3.745 3.960 0.030 0.000 0.252 37 G HA3 -0.233 3.745 3.960 0.030 0.000 0.252 37 G C 0.129 175.043 174.900 0.024 0.000 1.024 37 G CA -0.101 45.005 45.100 0.011 0.000 0.755 37 G HN 0.136 nan 8.290 nan 0.000 0.507 38 K N 0.362 120.784 120.400 0.036 0.000 2.154 38 K HA 0.394 4.732 4.320 0.030 0.000 0.264 38 K C 0.788 177.426 176.600 0.064 0.000 1.008 38 K CA -0.359 55.978 56.287 0.085 0.000 0.937 38 K CB 0.980 33.587 32.500 0.178 0.000 1.002 38 K HN 0.330 nan 8.250 nan 0.000 0.469 39 K N 2.114 122.549 120.400 0.058 0.000 2.218 39 K HA 0.360 4.698 4.320 0.030 0.000 0.276 39 K C 0.069 176.684 176.600 0.025 0.000 1.022 39 K CA -0.294 56.005 56.287 0.021 0.000 0.946 39 K CB 0.639 33.136 32.500 -0.006 0.000 1.000 39 K HN 0.368 nan 8.250 nan 0.000 0.468 40 I N 3.390 123.933 120.570 -0.045 0.000 2.730 40 I HA 0.441 4.629 4.170 0.030 0.000 0.298 40 I C -0.576 175.413 176.117 -0.213 0.000 1.089 40 I CA -0.855 60.350 61.300 -0.158 0.000 1.041 40 I CB 1.878 39.681 38.000 -0.329 0.000 1.235 40 I HN 0.633 nan 8.210 nan 0.000 0.423 41 I N 4.284 124.697 120.570 -0.262 0.000 2.499 41 I HA 0.423 4.611 4.170 0.030 0.000 0.288 41 I C -1.308 174.633 176.117 -0.293 0.000 1.048 41 I CA -0.481 60.702 61.300 -0.195 0.000 1.062 41 I CB 1.774 39.741 38.000 -0.056 0.000 1.238 41 I HN 0.285 nan 8.210 nan 0.000 0.426 42 F N 6.858 126.823 119.950 0.025 0.000 2.445 42 F HA 0.408 4.943 4.527 0.013 0.000 0.359 42 F C 0.057 175.871 175.800 0.023 0.000 1.101 42 F CA -0.453 57.562 58.000 0.026 0.000 1.177 42 F CB 1.218 40.226 39.000 0.013 0.000 1.110 42 F HN 0.023 nan 8.300 nan 0.000 0.522 43 V N 3.042 123.064 119.914 0.180 0.000 2.444 43 V HA 0.502 4.640 4.120 0.030 0.000 0.294 43 V C -0.466 175.697 176.094 0.115 0.000 1.022 43 V CA -0.495 61.876 62.300 0.119 0.000 0.850 43 V CB 1.714 33.584 31.823 0.078 0.000 0.992 43 V HN 0.773 nan 8.190 nan 0.000 0.426 44 S N 3.541 119.299 115.700 0.095 0.000 2.536 44 S HA 0.460 4.947 4.470 0.030 0.000 0.287 44 S C 0.343 174.976 174.600 0.055 0.000 1.101 44 S CA -0.668 57.578 58.200 0.077 0.000 0.950 44 S CB 1.602 64.842 63.200 0.066 0.000 1.056 44 S HN 0.645 nan 8.310 nan 0.000 0.481 45 N N 2.765 121.494 118.700 0.048 0.000 2.461 45 N HA 0.096 4.854 4.740 0.030 0.000 0.188 45 N C 0.048 175.564 175.510 0.011 0.000 1.134 45 N CA 0.076 53.144 53.050 0.031 0.000 0.878 45 N CB -0.334 38.174 38.487 0.035 0.000 0.972 45 N HN 0.595 nan 8.380 nan 0.000 0.456 46 N N 0.805 119.507 118.700 0.003 0.000 2.411 46 N HA -0.080 4.677 4.740 0.030 0.000 0.265 46 N C 0.684 176.176 175.510 -0.030 0.000 1.266 46 N CA 0.392 53.421 53.050 -0.035 0.000 0.889 46 N CB 0.527 38.991 38.487 -0.037 0.000 1.069 46 N HN 0.167 nan 8.380 nan 0.000 0.476 47 S N 0.724 116.395 115.700 -0.048 0.000 2.540 47 S HA 0.001 4.489 4.470 0.030 0.000 0.218 47 S C 1.211 175.788 174.600 -0.040 0.000 0.977 47 S CA 0.476 58.657 58.200 -0.033 0.000 0.918 47 S CB -0.096 63.087 63.200 -0.028 0.000 0.806 47 S HN 0.657 nan 8.310 nan 0.000 0.496 48 T N -1.636 112.885 114.554 -0.055 0.000 2.975 48 T HA 0.408 4.776 4.350 0.030 0.000 0.261 48 T C 0.441 175.113 174.700 -0.045 0.000 0.984 48 T CA -0.502 61.565 62.100 -0.053 0.000 0.911 48 T CB 0.206 69.032 68.868 -0.071 0.000 1.127 48 T HN 0.029 nan 8.240 nan 0.000 0.514 49 R N 3.116 123.590 120.500 -0.043 0.000 2.393 49 R HA 0.572 4.930 4.340 0.030 0.000 0.310 49 R C 0.346 176.632 176.300 -0.024 0.000 0.968 49 R CA -0.364 55.712 56.100 -0.040 0.000 0.867 49 R CB 1.499 31.768 30.300 -0.052 0.000 1.124 49 R HN 0.563 nan 8.270 nan 0.000 0.450 50 S N 1.450 117.136 115.700 -0.023 0.000 2.589 50 S HA 0.089 4.577 4.470 0.030 0.000 0.265 50 S C 1.311 175.892 174.600 -0.032 0.000 1.342 50 S CA -0.475 57.718 58.200 -0.011 0.000 1.005 50 S CB 1.415 64.607 63.200 -0.014 0.000 0.909 50 S HN 0.705 nan 8.310 nan 0.000 0.555 51 R N 0.561 121.040 120.500 -0.036 0.000 2.083 51 R HA -0.140 4.218 4.340 0.030 0.000 0.237 51 R C 2.465 178.700 176.300 -0.107 0.000 1.137 51 R CA 1.585 57.618 56.100 -0.111 0.000 0.951 51 R CB -0.339 29.819 30.300 -0.237 0.000 0.851 51 R HN 0.724 nan 8.270 nan 0.000 0.434 52 R N 0.828 121.280 120.500 -0.081 0.000 2.081 52 R HA -0.030 4.328 4.340 0.030 0.000 0.235 52 R C 2.039 178.287 176.300 -0.087 0.000 1.131 52 R CA 1.671 57.724 56.100 -0.078 0.000 0.960 52 R CB -0.594 29.673 30.300 -0.054 0.000 0.856 52 R HN 0.373 nan 8.270 nan 0.000 0.436 53 I N -0.025 120.498 120.570 -0.079 0.000 2.226 53 I HA -0.270 3.918 4.170 0.030 0.000 0.245 53 I C 1.872 177.915 176.117 -0.125 0.000 1.100 53 I CA 1.195 62.441 61.300 -0.089 0.000 1.374 53 I CB -0.134 37.824 38.000 -0.070 0.000 1.057 53 I HN 0.210 nan 8.210 nan 0.000 0.413 54 L N -0.313 120.835 121.223 -0.126 0.000 2.156 54 L HA -0.189 4.169 4.340 0.030 0.000 0.208 54 L C 2.501 179.245 176.870 -0.211 0.000 1.095 54 L CA 0.633 55.373 54.840 -0.167 0.000 0.770 54 L CB -0.418 41.562 42.059 -0.131 0.000 0.914 54 L HN 0.279 nan 8.230 nan 0.000 0.439 55 L N 0.107 121.229 121.223 -0.169 0.000 2.017 55 L HA -0.206 4.152 4.340 0.030 0.000 0.208 55 L C 2.406 179.168 176.870 -0.180 0.000 1.073 55 L CA 1.822 56.563 54.840 -0.166 0.000 0.745 55 L CB -0.424 41.562 42.059 -0.121 0.000 0.894 55 L HN 0.186 nan 8.230 nan 0.000 0.432 56 E N -0.716 119.389 120.200 -0.159 0.000 2.110 56 E HA -0.270 4.098 4.350 0.030 0.000 0.193 56 E C 2.284 178.751 176.600 -0.221 0.000 0.988 56 E CA 1.137 57.446 56.400 -0.151 0.000 0.804 56 E CB -0.155 29.477 29.700 -0.113 0.000 0.745 56 E HN 0.462 nan 8.360 nan 0.000 0.458 57 R N 0.957 121.282 120.500 -0.292 0.000 2.070 57 R HA -0.121 4.237 4.340 0.030 0.000 0.233 57 R C 2.419 178.244 176.300 -0.793 0.000 1.137 57 R CA 1.031 56.841 56.100 -0.483 0.000 0.945 57 R CB -0.235 29.791 30.300 -0.456 0.000 0.845 57 R HN 0.130 nan 8.270 nan 0.000 0.430 58 L N 0.270 121.108 121.223 -0.642 0.000 2.079 58 L HA -0.176 4.182 4.340 0.030 0.000 0.210 58 L C 2.710 179.383 176.870 -0.327 0.000 1.081 58 L CA 1.523 56.011 54.840 -0.586 0.000 0.752 58 L CB -0.333 41.434 42.059 -0.486 0.000 0.896 58 L HN 0.234 nan 8.230 nan 0.000 0.433 59 R N -0.290 120.065 120.500 -0.240 0.000 2.120 59 R HA -0.134 4.224 4.340 0.030 0.000 0.234 59 R C 2.574 178.825 176.300 -0.082 0.000 1.123 59 R CA 1.496 57.524 56.100 -0.120 0.000 0.975 59 R CB -0.380 29.864 30.300 -0.093 0.000 0.866 59 R HN 0.441 nan 8.270 nan 0.000 0.446 60 S N 0.067 115.684 115.700 -0.139 0.000 2.447 60 S HA -0.071 4.417 4.470 0.030 0.000 0.233 60 S C 1.421 176.099 174.600 0.129 0.000 1.006 60 S CA 0.669 58.843 58.200 -0.044 0.000 0.957 60 S CB -0.193 62.958 63.200 -0.082 0.000 0.773 60 S HN 0.148 nan 8.310 nan 0.000 0.507 61 F N 2.333 122.250 119.950 -0.055 0.000 2.802 61 F HA 0.348 4.891 4.527 0.027 0.000 0.300 61 F C 2.102 177.878 175.800 -0.040 0.000 1.168 61 F CA -0.552 57.418 58.000 -0.050 0.000 1.433 61 F CB -1.132 37.828 39.000 -0.068 0.000 1.115 61 F HN 0.453 nan 8.300 nan 0.000 0.582 62 G N 0.592 109.469 108.800 0.128 0.000 2.132 62 G HA2 -0.256 3.722 3.960 0.030 0.000 0.228 62 G HA3 -0.256 3.722 3.960 0.030 0.000 0.228 62 G C 0.016 174.947 174.900 0.052 0.000 1.000 62 G CA -0.170 44.970 45.100 0.066 0.000 0.693 62 G HN 0.276 nan 8.290 nan 0.000 0.515 63 L N -0.100 121.151 121.223 0.047 0.000 2.360 63 L HA 0.568 4.926 4.340 0.030 0.000 0.271 63 L C 0.610 177.490 176.870 0.018 0.000 1.057 63 L CA -0.769 54.094 54.840 0.038 0.000 0.803 63 L CB 1.507 43.584 42.059 0.030 0.000 1.207 63 L HN 0.122 nan 8.230 nan 0.000 0.445 64 E N 1.820 122.043 120.200 0.038 0.000 2.014 64 E HA 0.389 4.757 4.350 0.030 0.000 0.275 64 E C -1.436 175.196 176.600 0.055 0.000 0.997 64 E CA -0.314 56.105 56.400 0.032 0.000 0.804 64 E CB 1.214 30.933 29.700 0.032 0.000 1.090 64 E HN 0.233 nan 8.360 nan 0.000 0.401 65 V N 2.437 122.371 119.914 0.033 0.000 2.709 65 V HA 0.548 4.686 4.120 0.030 0.000 0.308 65 V C 0.473 176.585 176.094 0.030 0.000 1.062 65 V CA -1.005 61.332 62.300 0.061 0.000 0.901 65 V CB 2.006 33.841 31.823 0.019 0.000 1.003 65 V HN 0.669 nan 8.190 nan 0.000 0.425 66 G N 1.102 109.929 108.800 0.046 0.000 2.412 66 G HA2 0.454 4.432 3.960 0.030 0.000 0.318 66 G HA3 0.454 4.432 3.960 0.030 0.000 0.318 66 G C 0.563 175.465 174.900 0.003 0.000 1.146 66 G CA -0.072 45.038 45.100 0.017 0.000 0.882 66 G HN 0.894 nan 8.290 nan 0.000 0.501 67 E N 0.425 120.610 120.200 -0.024 0.000 2.130 67 E HA -0.203 4.165 4.350 0.030 0.000 0.196 67 E C 0.898 177.456 176.600 -0.070 0.000 0.998 67 E CA 1.658 58.022 56.400 -0.060 0.000 0.806 67 E CB 0.030 29.695 29.700 -0.058 0.000 0.738 67 E HN 0.453 nan 8.360 nan 0.000 0.459 68 D N 0.219 120.601 120.400 -0.029 0.000 2.363 68 D HA -0.033 4.625 4.640 0.030 0.000 0.226 68 D C 0.523 176.827 176.300 0.007 0.000 1.020 68 D CA 0.483 54.474 54.000 -0.015 0.000 0.892 68 D CB 0.134 40.939 40.800 0.008 0.000 0.900 68 D HN 0.356 nan 8.370 nan 0.000 0.531 69 E N -0.240 119.980 120.200 0.033 0.000 2.463 69 E HA 0.159 4.527 4.350 0.030 0.000 0.193 69 E C 0.133 176.831 176.600 0.162 0.000 1.041 69 E CA 0.077 56.527 56.400 0.083 0.000 0.879 69 E CB 0.958 30.736 29.700 0.130 0.000 0.997 69 E HN 0.244 nan 8.360 nan 0.000 0.478 70 I N 1.974 122.586 120.570 0.069 0.000 2.447 70 I HA 0.228 4.416 4.170 0.030 0.000 0.287 70 I C -1.046 175.058 176.117 -0.023 0.000 1.023 70 I CA -0.976 60.363 61.300 0.065 0.000 1.083 70 I CB 1.766 39.757 38.000 -0.015 0.000 1.245 70 I HN -0.026 nan 8.210 nan 0.000 0.434 71 L N 8.677 129.933 121.223 0.055 0.000 2.366 71 L HA 0.478 4.836 4.340 0.030 0.000 0.266 71 L C -0.837 176.095 176.870 0.103 0.000 1.010 71 L CA -0.330 54.564 54.840 0.090 0.000 0.879 71 L CB 1.366 43.497 42.059 0.119 0.000 1.228 71 L HN 0.391 nan 8.230 nan 0.000 0.439 72 V N 4.560 124.531 119.914 0.096 0.000 2.612 72 V HA 0.644 4.782 4.120 0.030 0.000 0.301 72 V C 1.395 177.560 176.094 0.118 0.000 1.046 72 V CA 0.303 62.654 62.300 0.084 0.000 0.946 72 V CB 1.882 33.728 31.823 0.039 0.000 1.003 72 V HN 0.846 nan 8.190 nan 0.000 0.459 73 A N 3.437 126.300 122.820 0.072 0.000 2.024 73 A HA -0.122 4.216 4.320 0.030 0.000 0.220 73 A C 2.099 179.715 177.584 0.053 0.000 1.164 73 A CA 2.544 54.612 52.037 0.052 0.000 0.643 73 A CB -1.002 18.011 19.000 0.021 0.000 0.806 73 A HN 1.303 nan 8.150 nan 0.000 0.451 74 T N -3.033 111.559 114.554 0.062 0.000 2.643 74 T HA -0.280 4.088 4.350 0.030 0.000 0.264 74 T C 1.886 176.643 174.700 0.095 0.000 1.045 74 T CA 1.590 63.725 62.100 0.057 0.000 1.155 74 T CB -0.754 68.143 68.868 0.047 0.000 0.863 74 T HN 0.485 nan 8.240 nan 0.000 0.420 75 Y N 2.723 123.023 120.300 -0.001 0.000 2.128 75 Y HA 0.016 4.570 4.550 0.006 0.000 0.284 75 Y C 2.832 178.745 175.900 0.021 0.000 1.154 75 Y CA 1.263 59.367 58.100 0.006 0.000 1.149 75 Y CB -0.987 37.478 38.460 0.008 0.000 0.976 75 Y HN 0.314 nan 8.280 nan 0.000 0.505 76 A N -0.677 122.199 122.820 0.094 0.000 1.940 76 A HA -0.209 4.128 4.320 0.030 0.000 0.219 76 A C 2.219 179.798 177.584 -0.008 0.000 1.176 76 A CA 2.369 54.414 52.037 0.015 0.000 0.631 76 A CB -1.338 17.717 19.000 0.092 0.000 0.814 76 A HN 0.544 nan 8.150 nan 0.000 0.446 77 T N 0.091 114.641 114.554 -0.006 0.000 2.737 77 T HA 0.045 4.413 4.350 0.030 0.000 0.265 77 T C 2.284 176.986 174.700 0.002 0.000 1.038 77 T CA 1.508 63.606 62.100 -0.003 0.000 1.144 77 T CB -0.486 68.373 68.868 -0.015 0.000 0.866 77 T HN 0.600 nan 8.240 nan 0.000 0.434 78 A N 1.606 124.395 122.820 -0.052 0.000 1.908 78 A HA -0.143 4.194 4.320 0.030 0.000 0.218 78 A C 2.293 179.799 177.584 -0.129 0.000 1.181 78 A CA 1.912 53.896 52.037 -0.089 0.000 0.627 78 A CB -0.584 18.364 19.000 -0.088 0.000 0.818 78 A HN 0.409 nan 8.150 nan 0.000 0.445 79 R N -1.839 118.541 120.500 -0.200 0.000 2.066 79 R HA -0.115 4.243 4.340 0.030 0.000 0.232 79 R C 1.985 178.224 176.300 -0.101 0.000 1.131 79 R CA 1.646 57.612 56.100 -0.222 0.000 0.955 79 R CB -0.456 29.623 30.300 -0.368 0.000 0.851 79 R HN 0.506 nan 8.270 nan 0.000 0.432 80 F N 1.161 121.019 119.950 -0.154 0.000 2.065 80 F HA -0.234 4.319 4.527 0.044 0.000 0.298 80 F C 1.872 177.605 175.800 -0.110 0.000 1.112 80 F CA 1.843 59.784 58.000 -0.098 0.000 1.212 80 F CB -0.181 38.781 39.000 -0.064 0.000 0.975 80 F HN -0.010 nan 8.300 nan 0.000 0.476 81 I N 0.146 120.752 120.570 0.060 0.000 2.202 81 I HA -0.290 3.897 4.170 0.030 0.000 0.242 81 I C 2.717 178.676 176.117 -0.263 0.000 1.091 81 I CA 1.178 62.358 61.300 -0.200 0.000 1.368 81 I CB -1.009 36.763 38.000 -0.381 0.000 1.058 81 I HN 0.242 nan 8.210 nan 0.000 0.410 82 A N 0.827 123.531 122.820 -0.193 0.000 1.940 82 A HA -0.236 4.102 4.320 0.030 0.000 0.219 82 A C 2.407 179.904 177.584 -0.144 0.000 1.176 82 A CA 1.630 53.574 52.037 -0.154 0.000 0.631 82 A CB -0.626 18.299 19.000 -0.125 0.000 0.814 82 A HN 0.329 nan 8.150 nan 0.000 0.446 83 R N -0.586 119.808 120.500 -0.178 0.000 2.073 83 R HA -0.134 4.224 4.340 0.030 0.000 0.234 83 R C 2.145 178.340 176.300 -0.175 0.000 1.134 83 R CA 1.661 57.654 56.100 -0.179 0.000 0.952 83 R CB -0.307 29.856 30.300 -0.228 0.000 0.850 83 R HN 0.690 nan 8.270 nan 0.000 0.433 84 E N 0.090 120.157 120.200 -0.221 0.000 2.107 84 E HA -0.119 4.249 4.350 0.030 0.000 0.191 84 E C 0.493 177.074 176.600 -0.032 0.000 0.982 84 E CA 0.826 57.145 56.400 -0.134 0.000 0.809 84 E CB 0.241 29.889 29.700 -0.087 0.000 0.756 84 E HN -0.027 nan 8.360 nan 0.000 0.459 85 K N 0.739 121.118 120.400 -0.037 0.000 2.832 85 K HA 0.204 4.542 4.320 0.030 0.000 0.243 85 K C -2.955 173.628 176.600 -0.028 0.000 1.117 85 K CA -1.746 54.552 56.287 0.020 0.000 1.068 85 K CB 1.360 33.958 32.500 0.164 0.000 1.286 85 K HN -0.239 nan 8.250 nan 0.000 0.553 86 P HA 0.016 nan 4.420 nan 0.000 0.265 86 P C -0.825 176.464 177.300 -0.019 0.000 1.187 86 P CA 0.547 63.625 63.100 -0.037 0.000 0.766 86 P CB 0.270 31.954 31.700 -0.028 0.000 0.820 87 N N -0.975 117.709 118.700 -0.027 0.000 2.714 87 N HA -0.223 4.535 4.740 0.030 0.000 0.250 87 N C -0.056 175.457 175.510 0.005 0.000 1.117 87 N CA 0.225 53.268 53.050 -0.011 0.000 0.719 87 N CB -1.438 37.048 38.487 -0.002 0.000 1.081 87 N HN 0.582 nan 8.380 nan 0.000 0.557 88 A N 0.662 123.479 122.820 -0.006 0.000 2.561 88 A HA 0.124 4.462 4.320 0.030 0.000 0.234 88 A C 0.530 178.150 177.584 0.060 0.000 1.055 88 A CA 0.487 52.554 52.037 0.049 0.000 0.756 88 A CB 0.349 19.331 19.000 -0.029 0.000 0.986 88 A HN 0.274 nan 8.150 nan 0.000 0.505 89 K N 1.230 121.700 120.400 0.117 0.000 2.258 89 K HA 0.478 4.816 4.320 0.030 0.000 0.284 89 K C -0.956 175.742 176.600 0.163 0.000 1.051 89 K CA -0.266 56.085 56.287 0.108 0.000 0.923 89 K CB 1.331 33.887 32.500 0.094 0.000 1.046 89 K HN 0.384 nan 8.250 nan 0.000 0.474 90 V N 4.061 124.051 119.914 0.127 0.000 2.680 90 V HA 0.398 4.536 4.120 0.030 0.000 0.309 90 V C -1.001 175.198 176.094 0.175 0.000 1.052 90 V CA -0.955 61.438 62.300 0.155 0.000 0.908 90 V CB 1.375 33.236 31.823 0.063 0.000 1.001 90 V HN 0.617 nan 8.190 nan 0.000 0.431 91 F N 3.158 123.164 119.950 0.092 0.000 2.444 91 F HA 0.720 5.268 4.527 0.035 0.000 0.342 91 F C -0.030 175.809 175.800 0.065 0.000 1.121 91 F CA 0.025 58.070 58.000 0.075 0.000 0.997 91 F CB 1.792 40.847 39.000 0.091 0.000 1.130 91 F HN 0.510 nan 8.300 nan 0.000 0.454 92 T N 2.934 116.911 114.554 -0.961 0.000 2.863 92 T HA 0.289 4.657 4.350 0.030 0.000 0.285 92 T C 0.819 175.009 174.700 -0.849 0.000 1.009 92 T CA 0.077 61.769 62.100 -0.679 0.000 0.989 92 T CB 1.370 70.061 68.868 -0.294 0.000 1.004 92 T HN 0.782 nan 8.240 nan 0.000 0.455 93 T N 1.045 115.349 114.554 -0.416 0.000 3.148 93 T HA 0.308 4.676 4.350 0.030 0.000 0.253 93 T C 1.061 175.679 174.700 -0.136 0.000 1.134 93 T CA 0.099 62.077 62.100 -0.205 0.000 1.051 93 T CB -0.187 68.657 68.868 -0.039 0.000 0.959 93 T HN 0.631 nan 8.240 nan 0.000 0.525 94 G N 0.018 108.726 108.800 -0.153 0.000 2.537 94 G HA2 0.595 4.573 3.960 0.030 0.000 0.297 94 G HA3 0.595 4.573 3.960 0.030 0.000 0.297 94 G C -0.800 174.052 174.900 -0.079 0.000 1.310 94 G CA -0.777 44.268 45.100 -0.091 0.000 1.027 94 G HN 0.423 nan 8.290 nan 0.000 0.505 95 E N -0.896 119.270 120.200 -0.057 0.000 2.281 95 E HA 0.289 4.657 4.350 0.030 0.000 0.262 95 E C 0.083 176.659 176.600 -0.041 0.000 0.933 95 E CA -0.738 55.635 56.400 -0.045 0.000 0.809 95 E CB 1.717 31.393 29.700 -0.040 0.000 1.242 95 E HN 0.454 nan 8.360 nan 0.000 0.418 96 E N 0.144 120.324 120.200 -0.033 0.000 3.601 96 E HA -0.348 4.020 4.350 0.030 0.000 0.482 96 E C 1.423 178.008 176.600 -0.025 0.000 1.651 96 E CA 2.138 58.521 56.400 -0.028 0.000 1.195 96 E CB -1.462 28.221 29.700 -0.028 0.000 1.154 96 E HN 0.868 nan 8.360 nan 0.000 0.376 97 G N 0.415 109.199 108.800 -0.026 0.000 2.448 97 G HA2 -0.071 3.907 3.960 0.030 0.000 0.218 97 G HA3 -0.071 3.907 3.960 0.030 0.000 0.218 97 G C 1.582 176.476 174.900 -0.010 0.000 1.135 97 G CA 0.999 46.089 45.100 -0.017 0.000 0.784 97 G HN 0.215 nan 8.290 nan 0.000 0.543 98 L N 0.696 121.908 121.223 -0.019 0.000 2.072 98 L HA 0.183 4.541 4.340 0.030 0.000 0.205 98 L C 2.588 179.444 176.870 -0.024 0.000 1.079 98 L CA 1.206 56.035 54.840 -0.018 0.000 0.752 98 L CB -0.387 41.654 42.059 -0.030 0.000 0.906 98 L HN 0.229 nan 8.230 nan 0.000 0.436 99 I N -0.323 120.227 120.570 -0.033 0.000 2.208 99 I HA -0.287 3.901 4.170 0.030 0.000 0.245 99 I C 2.494 178.600 176.117 -0.018 0.000 1.097 99 I CA 1.480 62.760 61.300 -0.034 0.000 1.363 99 I CB -0.351 37.627 38.000 -0.037 0.000 1.051 99 I HN 0.351 nan 8.210 nan 0.000 0.413 100 E N 1.338 121.531 120.200 -0.010 0.000 2.038 100 E HA -0.253 4.114 4.350 0.030 0.000 0.195 100 E C 2.050 178.657 176.600 0.012 0.000 1.000 100 E CA 1.661 58.061 56.400 -0.000 0.000 0.803 100 E CB -0.077 29.623 29.700 0.000 0.000 0.750 100 E HN 0.331 nan 8.360 nan 0.000 0.448 101 E N 0.145 120.358 120.200 0.023 0.000 2.106 101 E HA -0.124 4.244 4.350 0.030 0.000 0.192 101 E C 2.372 178.977 176.600 0.008 0.000 0.984 101 E CA 0.796 57.224 56.400 0.047 0.000 0.806 101 E CB -0.291 29.460 29.700 0.085 0.000 0.750 101 E HN 0.380 nan 8.360 nan 0.000 0.458 102 L N 0.636 121.852 121.223 -0.012 0.000 2.042 102 L HA -0.187 4.171 4.340 0.030 0.000 0.210 102 L C 2.863 179.718 176.870 -0.025 0.000 1.076 102 L CA 1.469 56.291 54.840 -0.031 0.000 0.749 102 L CB -0.499 41.538 42.059 -0.037 0.000 0.893 102 L HN 0.074 nan 8.230 nan 0.000 0.432 103 R N 0.802 121.294 120.500 -0.013 0.000 2.066 103 R HA -0.135 4.223 4.340 0.030 0.000 0.232 103 R C 2.360 178.657 176.300 -0.004 0.000 1.131 103 R CA 1.279 57.374 56.100 -0.008 0.000 0.955 103 R CB -0.290 30.008 30.300 -0.004 0.000 0.851 103 R HN 0.300 nan 8.270 nan 0.000 0.432 104 L N 0.697 121.924 121.223 0.007 0.000 2.127 104 L HA -0.142 4.216 4.340 0.030 0.000 0.211 104 L C 2.403 179.277 176.870 0.006 0.000 1.089 104 L CA 1.322 56.173 54.840 0.018 0.000 0.757 104 L CB -0.391 41.696 42.059 0.047 0.000 0.899 104 L HN 0.347 nan 8.230 nan 0.000 0.434 105 A N -0.736 122.075 122.820 -0.015 0.000 2.238 105 A HA 0.280 4.618 4.320 0.030 0.000 0.208 105 A C 1.702 179.260 177.584 -0.043 0.000 1.177 105 A CA 0.736 52.746 52.037 -0.045 0.000 0.804 105 A CB -0.384 18.566 19.000 -0.083 0.000 0.823 105 A HN 0.533 nan 8.150 nan 0.000 0.482 106 G N -1.316 107.467 108.800 -0.028 0.000 2.141 106 G HA2 -0.202 3.776 3.960 0.030 0.000 0.242 106 G HA3 -0.202 3.776 3.960 0.030 0.000 0.242 106 G C 0.083 174.967 174.900 -0.028 0.000 0.982 106 G CA 0.292 45.377 45.100 -0.024 0.000 0.662 106 G HN 0.430 nan 8.290 nan 0.000 0.527 107 L N -0.156 121.046 121.223 -0.035 0.000 2.439 107 L HA 0.664 5.022 4.340 0.030 0.000 0.259 107 L C 0.695 177.557 176.870 -0.014 0.000 1.129 107 L CA -0.646 54.172 54.840 -0.035 0.000 0.803 107 L CB 1.121 43.144 42.059 -0.060 0.000 1.161 107 L HN 0.237 nan 8.230 nan 0.000 0.462 108 E N 1.623 121.823 120.200 0.001 0.000 2.165 108 E HA 0.319 4.687 4.350 0.030 0.000 0.266 108 E C -1.154 175.462 176.600 0.027 0.000 0.889 108 E CA -0.789 55.620 56.400 0.014 0.000 0.756 108 E CB 1.391 31.103 29.700 0.021 0.000 1.131 108 E HN 0.319 nan 8.360 nan 0.000 0.411 109 I N 5.856 126.440 120.570 0.023 0.000 2.352 109 I HA 0.148 4.336 4.170 0.030 0.000 0.290 109 I C 0.456 176.609 176.117 0.060 0.000 1.036 109 I CA -0.167 61.153 61.300 0.035 0.000 1.336 109 I CB 0.428 38.435 38.000 0.012 0.000 1.407 109 I HN 0.354 nan 8.210 nan 0.000 0.497 110 V N 3.542 123.516 119.914 0.100 0.000 3.158 110 V HA 0.637 4.775 4.120 0.030 0.000 0.311 110 V C -0.238 175.958 176.094 0.169 0.000 1.181 110 V CA -1.103 61.256 62.300 0.099 0.000 1.054 110 V CB 1.967 33.831 31.823 0.069 0.000 1.085 110 V HN 0.504 nan 8.190 nan 0.000 0.446 111 D N 0.312 120.767 120.400 0.093 0.000 2.362 111 D HA 0.114 4.772 4.640 0.030 0.000 0.238 111 D C 0.820 177.109 176.300 -0.019 0.000 1.212 111 D CA 0.764 54.794 54.000 0.050 0.000 0.902 111 D CB 0.305 41.026 40.800 -0.133 0.000 1.180 111 D HN 0.923 nan 8.370 nan 0.000 0.445 112 Y N -0.064 120.120 120.300 -0.193 0.000 2.274 112 Y HA -0.149 4.418 4.550 0.029 0.000 0.290 112 Y C 1.360 177.155 175.900 -0.176 0.000 1.145 112 Y CA 1.327 59.198 58.100 -0.382 0.000 1.203 112 Y CB -0.431 37.585 38.460 -0.739 0.000 0.984 112 Y HN 0.205 nan 8.280 nan 0.000 0.533 113 D N 0.369 120.357 120.400 -0.687 0.000 2.347 113 D HA -0.113 4.545 4.640 0.030 0.000 0.215 113 D C 0.900 177.092 176.300 -0.179 0.000 0.976 113 D CA 0.909 54.669 54.000 -0.400 0.000 0.884 113 D CB -0.367 40.117 40.800 -0.527 0.000 0.915 113 D HN 0.704 nan 8.370 nan 0.000 0.526 114 E N 0.025 120.147 120.200 -0.131 0.000 2.473 114 E HA 0.302 4.670 4.350 0.030 0.000 0.204 114 E C 0.534 177.146 176.600 0.019 0.000 0.994 114 E CA -0.140 56.233 56.400 -0.045 0.000 0.945 114 E CB 0.693 30.369 29.700 -0.039 0.000 0.990 114 E HN 0.241 nan 8.360 nan 0.000 0.493 115 A N 1.396 124.249 122.820 0.055 0.000 2.407 115 A HA 0.065 4.403 4.320 0.030 0.000 0.248 115 A C 0.601 178.249 177.584 0.106 0.000 1.082 115 A CA -0.073 52.041 52.037 0.127 0.000 0.785 115 A CB 0.405 19.536 19.000 0.218 0.000 1.020 115 A HN 0.116 nan 8.150 nan 0.000 0.489 116 E N -0.179 120.110 120.200 0.149 0.000 2.307 116 E HA 0.081 4.449 4.350 0.030 0.000 0.195 116 E C -1.017 175.599 176.600 0.027 0.000 0.975 116 E CA 0.640 57.100 56.400 0.099 0.000 0.878 116 E CB 0.261 30.068 29.700 0.177 0.000 0.845 116 E HN 0.710 nan 8.360 nan 0.000 0.488 117 Y N 0.258 120.620 120.300 0.102 0.000 2.391 117 Y HA 0.320 4.888 4.550 0.030 0.000 0.341 117 Y C -0.684 175.307 175.900 0.153 0.000 0.965 117 Y CA -1.303 56.872 58.100 0.125 0.000 1.067 117 Y CB 1.506 40.036 38.460 0.117 0.000 1.199 117 Y HN -0.091 nan 8.280 nan 0.000 0.450 118 L N 4.673 126.067 121.223 0.285 0.000 2.260 118 L HA 0.644 5.002 4.340 0.030 0.000 0.289 118 L C -1.196 175.830 176.870 0.259 0.000 1.057 118 L CA -0.514 54.475 54.840 0.249 0.000 0.811 118 L CB 0.557 42.664 42.059 0.079 0.000 1.184 118 L HN 0.406 nan 8.230 nan 0.000 0.429 119 V N 6.439 126.458 119.914 0.176 0.000 2.347 119 V HA 0.368 4.506 4.120 0.030 0.000 0.280 119 V C -0.103 176.034 176.094 0.071 0.000 1.021 119 V CA -0.693 61.686 62.300 0.132 0.000 0.847 119 V CB 1.524 33.383 31.823 0.060 0.000 0.990 119 V HN 0.516 nan 8.190 nan 0.000 0.444 120 V N 5.002 125.003 119.914 0.145 0.000 2.364 120 V HA 0.745 4.883 4.120 0.030 0.000 0.272 120 V C 0.792 176.923 176.094 0.063 0.000 1.036 120 V CA 0.145 62.511 62.300 0.111 0.000 0.880 120 V CB 1.221 33.178 31.823 0.223 0.000 0.991 120 V HN 0.956 nan 8.190 nan 0.000 0.460 121 G N 3.089 111.896 108.800 0.011 0.000 2.569 121 G HA2 0.604 4.582 3.960 0.030 0.000 0.300 121 G HA3 0.604 4.582 3.960 0.030 0.000 0.300 121 G C -0.197 174.698 174.900 -0.008 0.000 1.269 121 G CA -0.375 44.725 45.100 -0.001 0.000 0.959 121 G HN 0.792 nan 8.290 nan 0.000 0.478 122 S N 0.114 115.807 115.700 -0.012 0.000 2.576 122 S HA 0.392 4.880 4.470 0.030 0.000 0.272 122 S C -0.016 174.568 174.600 -0.026 0.000 1.352 122 S CA -0.360 57.831 58.200 -0.015 0.000 1.021 122 S CB 1.232 64.415 63.200 -0.029 0.000 0.887 122 S HN 0.698 nan 8.310 nan 0.000 0.542 123 N N 0.040 118.730 118.700 -0.018 0.000 2.616 123 N HA 0.234 4.992 4.740 0.030 0.000 0.281 123 N C 0.228 175.733 175.510 -0.009 0.000 1.145 123 N CA -0.585 52.454 53.050 -0.019 0.000 0.919 123 N CB 1.390 39.867 38.487 -0.016 0.000 1.509 123 N HN 0.679 nan 8.380 nan 0.000 0.537 124 R N 1.239 121.730 120.500 -0.015 0.000 2.193 124 R HA 0.038 4.395 4.340 0.030 0.000 0.229 124 R C 0.410 176.714 176.300 0.005 0.000 1.110 124 R CA 0.867 56.964 56.100 -0.005 0.000 0.988 124 R CB 0.270 30.563 30.300 -0.011 0.000 0.871 124 R HN 0.365 nan 8.270 nan 0.000 0.458 125 K N 0.756 121.158 120.400 0.005 0.000 2.446 125 K HA 0.094 4.432 4.320 0.030 0.000 0.203 125 K C 0.202 176.816 176.600 0.023 0.000 1.027 125 K CA -0.386 55.909 56.287 0.014 0.000 1.166 125 K CB -0.051 32.456 32.500 0.012 0.000 0.869 125 K HN 0.029 nan 8.250 nan 0.000 0.504 126 I N 3.704 124.288 120.570 0.023 0.000 2.845 126 I HA -0.214 3.974 4.170 0.030 0.000 0.296 126 I C 0.091 176.238 176.117 0.050 0.000 1.216 126 I CA 0.560 61.880 61.300 0.033 0.000 1.438 126 I CB 0.037 38.055 38.000 0.029 0.000 1.342 126 I HN 0.381 nan 8.210 nan 0.000 0.577 127 N N 4.832 123.570 118.700 0.064 0.000 2.972 127 N HA 0.194 4.952 4.740 0.030 0.000 0.262 127 N C 0.158 175.745 175.510 0.128 0.000 1.478 127 N CA -0.679 52.431 53.050 0.100 0.000 0.841 127 N CB -0.108 38.437 38.487 0.096 0.000 1.512 127 N HN 0.349 nan 8.380 nan 0.000 0.548 128 F N 0.264 120.223 119.950 0.014 0.000 2.126 128 F HA -0.087 4.459 4.527 0.031 0.000 0.299 128 F C 2.212 178.015 175.800 0.006 0.000 1.096 128 F CA 2.154 60.159 58.000 0.007 0.000 1.255 128 F CB 0.097 39.099 39.000 0.003 0.000 0.997 128 F HN 0.820 nan 8.300 nan 0.000 0.479 129 E N 0.320 120.605 120.200 0.141 0.000 2.072 129 E HA -0.150 4.218 4.350 0.030 0.000 0.191 129 E C 1.274 177.868 176.600 -0.009 0.000 0.985 129 E CA 0.362 56.798 56.400 0.060 0.000 0.801 129 E CB -0.195 29.568 29.700 0.105 0.000 0.750 129 E HN 0.340 nan 8.360 nan 0.000 0.452 133 K N 2.042 122.193 120.400 -0.416 0.000 2.026 133 K HA 0.155 4.493 4.320 0.030 0.000 0.208 133 K C 2.505 178.696 176.600 -0.683 0.000 1.048 133 K CA 1.472 57.337 56.287 -0.704 0.000 0.929 133 K CB -0.225 32.012 32.500 -0.439 0.000 0.713 133 K HN 0.337 nan 8.250 nan 0.000 0.439 134 A N 1.595 124.266 122.820 -0.249 0.000 1.883 134 A HA -0.188 4.150 4.320 0.030 0.000 0.217 134 A C 2.145 179.601 177.584 -0.213 0.000 1.186 134 A CA 1.388 53.380 52.037 -0.075 0.000 0.624 134 A CB -0.669 18.378 19.000 0.080 0.000 0.822 134 A HN 0.269 nan 8.150 nan 0.000 0.444 135 L N -0.038 121.040 121.223 -0.243 0.000 1.990 135 L HA -0.209 4.149 4.340 0.030 0.000 0.213 135 L C 2.463 179.178 176.870 -0.259 0.000 1.072 135 L CA 2.361 57.066 54.840 -0.225 0.000 0.755 135 L CB -0.594 41.331 42.059 -0.224 0.000 0.889 135 L HN 0.382 nan 8.230 nan 0.000 0.432 136 R N -0.579 119.681 120.500 -0.401 0.000 2.092 136 R HA -0.064 4.294 4.340 0.030 0.000 0.231 136 R C 2.275 178.440 176.300 -0.225 0.000 1.119 136 R CA 1.173 57.050 56.100 -0.372 0.000 0.970 136 R CB -0.667 29.207 30.300 -0.708 0.000 0.864 136 R HN 0.562 nan 8.270 nan 0.000 0.440 137 A N 0.418 123.075 122.820 -0.272 0.000 1.933 137 A HA -0.211 4.127 4.320 0.030 0.000 0.218 137 A C 2.335 179.863 177.584 -0.095 0.000 1.175 137 A CA 1.488 53.456 52.037 -0.114 0.000 0.628 137 A CB -0.915 18.013 19.000 -0.119 0.000 0.814 137 A HN 0.529 nan 8.150 nan 0.000 0.444 138 C N -0.816 118.393 119.300 -0.151 0.000 2.457 138 C HA 0.104 4.582 4.460 0.030 0.000 0.278 138 C C 2.544 177.492 174.990 -0.071 0.000 1.309 138 C CA 0.940 59.867 59.018 -0.152 0.000 1.735 138 C CB -1.432 26.186 27.740 -0.203 0.000 1.992 138 C HN 0.590 nan 8.230 nan 0.000 0.493 139 L N 0.193 121.371 121.223 -0.075 0.000 2.291 139 L HA -0.020 4.338 4.340 0.030 0.000 0.214 139 L C 2.756 179.610 176.870 -0.027 0.000 1.120 139 L CA 1.011 55.822 54.840 -0.048 0.000 0.799 139 L CB -0.536 41.485 42.059 -0.063 0.000 0.925 139 L HN 0.328 nan 8.230 nan 0.000 0.446 140 R N 0.006 120.493 120.500 -0.021 0.000 2.237 140 R HA -0.019 4.339 4.340 0.030 0.000 0.219 140 R C 1.431 177.730 176.300 -0.002 0.000 1.080 140 R CA 0.711 56.809 56.100 -0.003 0.000 0.995 140 R CB -0.146 30.161 30.300 0.011 0.000 0.875 140 R HN 0.464 nan 8.270 nan 0.000 0.462 141 G N 1.682 110.483 108.800 0.001 0.000 2.141 141 G HA2 -0.265 3.713 3.960 0.030 0.000 0.242 141 G HA3 -0.265 3.713 3.960 0.030 0.000 0.242 141 G C 0.365 175.273 174.900 0.013 0.000 0.982 141 G CA 0.249 45.357 45.100 0.014 0.000 0.662 141 G HN 0.456 nan 8.290 nan 0.000 0.527 142 I N -1.553 119.020 120.570 0.005 0.000 2.993 142 I HA 0.533 4.721 4.170 0.030 0.000 0.286 142 I C 0.923 177.041 176.117 0.001 0.000 1.215 142 I CA -0.763 60.527 61.300 -0.016 0.000 1.393 142 I CB 0.468 38.465 38.000 -0.004 0.000 1.371 142 I HN 0.202 nan 8.210 nan 0.000 0.602 143 R N 3.506 123.943 120.500 -0.105 0.000 2.522 143 R HA 0.058 4.416 4.340 0.030 0.000 0.284 143 R C -1.389 174.975 176.300 0.106 0.000 1.032 143 R CA -0.070 55.974 56.100 -0.092 0.000 1.049 143 R CB 0.329 30.393 30.300 -0.393 0.000 0.956 143 R HN 0.706 nan 8.270 nan 0.000 0.422 144 Y N 7.408 127.733 120.300 0.041 0.000 2.376 144 Y HA 0.379 4.946 4.550 0.028 0.000 0.326 144 Y C -1.488 174.470 175.900 0.097 0.000 0.970 144 Y CA -1.826 56.325 58.100 0.086 0.000 1.248 144 Y CB 0.750 39.248 38.460 0.064 0.000 1.117 144 Y HN 0.383 nan 8.280 nan 0.000 0.476 145 I N 5.507 126.317 120.570 0.400 0.000 2.474 145 I HA 0.656 4.844 4.170 0.030 0.000 0.294 145 I C -0.100 176.114 176.117 0.161 0.000 1.005 145 I CA -1.067 60.327 61.300 0.158 0.000 1.113 145 I CB 1.153 39.249 38.000 0.159 0.000 1.289 145 I HN 0.729 nan 8.210 nan 0.000 0.436 146 A N 3.546 126.371 122.820 0.009 0.000 2.330 146 A HA 0.578 4.916 4.320 0.030 0.000 0.327 146 A C 1.020 178.589 177.584 -0.025 0.000 1.155 146 A CA -0.169 51.888 52.037 0.032 0.000 0.803 146 A CB 0.819 19.817 19.000 -0.005 0.000 1.208 146 A HN 0.868 nan 8.150 nan 0.000 0.477 147 T N -0.314 114.239 114.554 -0.003 0.000 2.867 147 T HA -0.034 4.334 4.350 0.030 0.000 0.268 147 T C 0.559 175.243 174.700 -0.027 0.000 1.057 147 T CA 1.189 63.277 62.100 -0.020 0.000 1.136 147 T CB -0.523 68.342 68.868 -0.006 0.000 0.874 147 T HN 1.015 nan 8.240 nan 0.000 0.466 148 N N -0.001 118.688 118.700 -0.017 0.000 2.935 148 N HA 0.189 4.947 4.740 0.030 0.000 0.248 148 N C -3.278 172.227 175.510 -0.007 0.000 1.276 148 N CA -1.426 51.615 53.050 -0.015 0.000 0.906 148 N CB 1.488 39.974 38.487 -0.001 0.000 1.564 148 N HN -0.035 nan 8.380 nan 0.000 0.500 149 P HA 0.160 nan 4.420 nan 0.000 0.264 149 P C -0.769 176.539 177.300 0.013 0.000 1.259 149 P CA 0.246 63.342 63.100 -0.007 0.000 0.841 149 P CB 0.219 31.905 31.700 -0.023 0.000 1.232 150 D N 0.801 121.215 120.400 0.023 0.000 2.586 150 D HA -0.012 4.646 4.640 0.030 0.000 0.234 150 D C 1.468 177.799 176.300 0.052 0.000 1.132 150 D CA 0.458 54.484 54.000 0.042 0.000 0.860 150 D CB 0.739 41.578 40.800 0.066 0.000 1.159 150 D HN -0.008 nan 8.370 nan 0.000 0.490 151 R N 1.816 122.347 120.500 0.053 0.000 2.075 151 R HA 0.192 4.550 4.340 0.030 0.000 0.226 151 R C 0.342 176.683 176.300 0.068 0.000 1.114 151 R CA 0.665 56.797 56.100 0.053 0.000 0.972 151 R CB 0.171 30.498 30.300 0.045 0.000 0.869 151 R HN 0.487 nan 8.270 nan 0.000 0.437 152 I N -0.700 119.921 120.570 0.085 0.000 2.802 152 I HA 0.248 4.436 4.170 0.030 0.000 0.298 152 I C -1.468 174.747 176.117 0.164 0.000 1.176 152 I CA -1.105 60.257 61.300 0.102 0.000 1.025 152 I CB 2.743 40.781 38.000 0.063 0.000 1.243 152 I HN -0.156 nan 8.210 nan 0.000 0.424 153 F N 6.999 126.960 119.950 0.017 0.000 2.507 153 F HA 0.647 5.191 4.527 0.029 0.000 0.325 153 F C -2.625 173.186 175.800 0.018 0.000 1.116 153 F CA -2.585 55.425 58.000 0.018 0.000 0.930 153 F CB 2.064 41.074 39.000 0.017 0.000 1.146 153 F HN 0.065 nan 8.300 nan 0.000 0.447 154 P HA 0.328 nan 4.420 nan 0.000 0.274 154 P C -1.083 175.793 177.300 -0.707 0.000 1.470 154 P CA -0.059 62.708 63.100 -0.556 0.000 1.001 154 P CB 0.722 32.196 31.700 -0.376 0.000 1.332 155 A N 3.119 125.743 122.820 -0.327 0.000 2.302 155 A HA 0.230 4.568 4.320 0.030 0.000 0.285 155 A C 1.615 179.162 177.584 -0.061 0.000 1.105 155 A CA -0.460 51.526 52.037 -0.086 0.000 0.816 155 A CB 0.373 19.449 19.000 0.126 0.000 1.067 155 A HN 0.598 nan 8.150 nan 0.000 0.489 156 E N 0.937 121.131 120.200 -0.010 0.000 2.114 156 E HA -0.294 4.074 4.350 0.030 0.000 0.199 156 E C 0.565 177.158 176.600 -0.013 0.000 1.008 156 E CA 1.751 58.143 56.400 -0.014 0.000 0.810 156 E CB -0.257 29.450 29.700 0.011 0.000 0.739 156 E HN 0.721 nan 8.360 nan 0.000 0.456 157 D N 0.294 120.695 120.400 0.002 0.000 2.342 157 D HA 0.211 4.869 4.640 0.030 0.000 0.221 157 D C 0.739 177.037 176.300 -0.002 0.000 1.101 157 D CA 0.535 54.536 54.000 0.002 0.000 0.837 157 D CB 0.701 41.508 40.800 0.012 0.000 0.938 157 D HN 0.332 nan 8.370 nan 0.000 0.508 158 G N 0.475 109.266 108.800 -0.014 0.000 2.359 158 G HA2 0.087 4.065 3.960 0.030 0.000 0.303 158 G HA3 0.087 4.065 3.960 0.030 0.000 0.303 158 G C -3.125 171.764 174.900 -0.019 0.000 1.293 158 G CA -1.038 44.051 45.100 -0.018 0.000 0.964 158 G HN -0.013 nan 8.290 nan 0.000 0.531 159 P HA 0.451 nan 4.420 nan 0.000 0.268 159 P C 0.123 177.452 177.300 0.047 0.000 1.204 159 P CA 0.077 63.180 63.100 0.004 0.000 0.768 159 P CB 0.537 32.241 31.700 0.008 0.000 0.842 160 I N 0.228 120.857 120.570 0.099 0.000 2.846 160 I HA 0.718 4.906 4.170 0.030 0.000 0.307 160 I C -2.849 173.342 176.117 0.124 0.000 1.053 160 I CA -3.613 57.759 61.300 0.120 0.000 1.050 160 I CB 2.234 40.330 38.000 0.160 0.000 1.239 160 I HN 0.011 nan 8.210 nan 0.000 0.439 161 P HA 0.246 nan 4.420 nan 0.000 0.268 161 P C -0.199 177.151 177.300 0.083 0.000 1.205 161 P CA 0.100 63.244 63.100 0.073 0.000 0.771 161 P CB 0.864 32.594 31.700 0.049 0.000 0.858 162 G N 0.545 109.392 108.800 0.079 0.000 2.753 162 G HA2 0.279 4.257 3.960 0.030 0.000 0.285 162 G HA3 0.279 4.257 3.960 0.030 0.000 0.285 162 G C 0.826 175.750 174.900 0.041 0.000 1.344 162 G CA -0.355 44.783 45.100 0.063 0.000 1.050 162 G HN 0.340 nan 8.290 nan 0.000 0.532 163 T N 0.369 114.941 114.554 0.030 0.000 2.803 163 T HA -0.011 4.357 4.350 0.030 0.000 0.269 163 T C 1.751 176.481 174.700 0.050 0.000 1.052 163 T CA 1.176 63.296 62.100 0.033 0.000 1.136 163 T CB -0.603 68.280 68.868 0.025 0.000 0.864 163 T HN 0.751 nan 8.240 nan 0.000 0.467 167 I N 2.196 122.858 120.570 0.153 0.000 2.185 167 I HA -0.261 3.927 4.170 0.030 0.000 0.246 167 I C 2.534 178.788 176.117 0.228 0.000 1.088 167 I CA 2.409 63.837 61.300 0.213 0.000 1.347 167 I CB -0.563 37.521 38.000 0.140 0.000 1.041 167 I HN 0.443 nan 8.210 nan 0.000 0.415 168 G N 0.180 109.086 108.800 0.178 0.000 2.404 168 G HA2 -0.203 3.775 3.960 0.030 0.000 0.215 168 G HA3 -0.203 3.775 3.960 0.030 0.000 0.215 168 G C 1.874 176.930 174.900 0.260 0.000 1.174 168 G CA 0.797 46.030 45.100 0.220 0.000 0.780 168 G HN 0.500 nan 8.290 nan 0.000 0.537 169 A N 0.719 123.635 122.820 0.161 0.000 1.892 169 A HA -0.010 4.328 4.320 0.030 0.000 0.218 169 A C 2.466 180.150 177.584 0.167 0.000 1.188 169 A CA 1.553 53.669 52.037 0.131 0.000 0.631 169 A CB -0.529 18.511 19.000 0.066 0.000 0.822 169 A HN 0.358 nan 8.150 nan 0.000 0.447 170 L N -2.227 119.094 121.223 0.164 0.000 2.056 170 L HA -0.172 4.186 4.340 0.030 0.000 0.207 170 L C 2.630 179.618 176.870 0.197 0.000 1.078 170 L CA 1.747 56.669 54.840 0.136 0.000 0.749 170 L CB -0.700 41.419 42.059 0.099 0.000 0.901 170 L HN 0.622 nan 8.230 nan 0.000 0.433 171 Y N -0.056 120.356 120.300 0.187 0.000 2.114 171 Y HA -0.240 4.329 4.550 0.032 0.000 0.284 171 Y C 1.572 177.584 175.900 0.186 0.000 1.143 171 Y CA 0.561 58.767 58.100 0.177 0.000 1.135 171 Y CB -0.305 38.261 38.460 0.178 0.000 0.980 171 Y HN 0.060 nan 8.280 nan 0.000 0.499 175 G N 2.176 110.848 108.800 -0.213 0.000 2.205 175 G HA2 -0.258 3.720 3.960 0.030 0.000 0.261 175 G HA3 -0.258 3.720 3.960 0.030 0.000 0.261 175 G C 0.057 175.023 174.900 0.110 0.000 0.980 175 G CA 0.232 45.212 45.100 -0.198 0.000 0.632 175 G HN 0.843 nan 8.290 nan 0.000 0.533 176 R N 1.031 121.640 120.500 0.181 0.000 2.297 176 R HA 0.519 4.877 4.340 0.030 0.000 0.308 176 R C 0.081 176.619 176.300 0.398 0.000 1.029 176 R CA -0.366 55.899 56.100 0.275 0.000 0.929 176 R CB 1.059 31.526 30.300 0.278 0.000 1.046 176 R HN 0.457 nan 8.270 nan 0.000 0.461 177 E N 3.116 123.456 120.200 0.233 0.000 2.250 177 E HA 0.270 4.638 4.350 0.030 0.000 0.265 177 E C -2.265 174.155 176.600 -0.300 0.000 1.033 177 E CA -2.124 54.296 56.400 0.034 0.000 0.888 177 E CB 0.860 30.526 29.700 -0.056 0.000 1.151 177 E HN 0.249 nan 8.360 nan 0.000 0.412 178 P HA -0.051 nan 4.420 nan 0.000 0.266 178 P C -0.152 176.877 177.300 -0.452 0.000 1.195 178 P CA 0.237 62.669 63.100 -1.114 0.000 0.768 178 P CB 0.485 31.740 31.700 -0.741 0.000 0.838 179 D N 0.749 120.968 120.400 -0.300 0.000 2.178 179 D HA -0.044 4.614 4.640 0.030 0.000 0.201 179 D C 0.396 176.633 176.300 -0.104 0.000 0.980 179 D CA 1.549 55.487 54.000 -0.104 0.000 0.842 179 D CB 0.217 41.019 40.800 0.003 0.000 0.948 179 D HN 0.110 nan 8.370 nan 0.000 0.472 180 V N 0.816 120.635 119.914 -0.158 0.000 2.777 180 V HA 0.225 4.363 4.120 0.030 0.000 0.306 180 V C -0.409 175.543 176.094 -0.237 0.000 1.112 180 V CA -0.817 61.366 62.300 -0.194 0.000 0.917 180 V CB 2.983 34.641 31.823 -0.276 0.000 1.018 180 V HN -0.295 nan 8.190 nan 0.000 0.426 181 V N 5.267 125.054 119.914 -0.212 0.000 2.417 181 V HA 0.323 4.461 4.120 0.030 0.000 0.291 181 V C 0.771 176.748 176.094 -0.194 0.000 1.024 181 V CA -0.109 62.085 62.300 -0.176 0.000 0.861 181 V CB 1.680 33.427 31.823 -0.126 0.000 0.985 181 V HN 0.702 nan 8.190 nan 0.000 0.436 182 V N 3.862 123.661 119.914 -0.191 0.000 2.379 182 V HA 0.102 4.240 4.120 0.030 0.000 0.243 182 V C 1.598 177.638 176.094 -0.090 0.000 1.035 182 V CA 1.667 63.856 62.300 -0.185 0.000 1.035 182 V CB -0.572 31.147 31.823 -0.173 0.000 0.673 182 V HN 0.916 nan 8.190 nan 0.000 0.457 183 G N -0.277 108.489 108.800 -0.058 0.000 2.616 183 G HA2 0.266 4.244 3.960 0.030 0.000 0.268 183 G HA3 0.266 4.244 3.960 0.030 0.000 0.268 183 G C -0.283 174.606 174.900 -0.018 0.000 1.213 183 G CA -0.549 44.538 45.100 -0.021 0.000 0.926 183 G HN 0.366 nan 8.290 nan 0.000 0.523 184 K N 0.954 121.354 120.400 -0.001 0.000 2.469 184 K HA 0.081 4.419 4.320 0.030 0.000 0.274 184 K C -1.617 174.977 176.600 -0.010 0.000 0.983 184 K CA -0.772 55.515 56.287 -0.001 0.000 0.974 184 K CB 1.023 33.530 32.500 0.012 0.000 0.913 184 K HN 0.263 nan 8.250 nan 0.000 0.493 185 P HA -0.021 nan 4.420 nan 0.000 0.256 185 P C -0.161 177.129 177.300 -0.017 0.000 1.384 185 P CA 0.060 63.152 63.100 -0.015 0.000 0.879 185 P CB 0.391 32.080 31.700 -0.020 0.000 1.403 186 S N 1.910 117.594 115.700 -0.026 0.000 2.563 186 S HA -0.040 4.448 4.470 0.030 0.000 0.284 186 S C 1.661 176.250 174.600 -0.018 0.000 1.331 186 S CA -0.238 57.942 58.200 -0.033 0.000 1.047 186 S CB 0.354 63.519 63.200 -0.058 0.000 0.859 186 S HN 0.204 nan 8.310 nan 0.000 0.514 187 E N 4.331 124.524 120.200 -0.013 0.000 2.338 187 E HA -0.080 4.288 4.350 0.030 0.000 0.197 187 E C 1.707 178.314 176.600 0.012 0.000 1.007 187 E CA 0.851 57.252 56.400 0.003 0.000 0.849 187 E CB -0.630 29.074 29.700 0.008 0.000 0.774 187 E HN 0.475 nan 8.360 nan 0.000 0.506 188 V N 1.986 121.896 119.914 -0.006 0.000 2.237 188 V HA -0.136 4.002 4.120 0.030 0.000 0.245 188 V C 2.206 178.318 176.094 0.029 0.000 1.046 188 V CA 1.473 63.779 62.300 0.009 0.000 1.007 188 V CB -0.408 31.359 31.823 -0.094 0.000 0.638 188 V HN 0.258 nan 8.190 nan 0.000 0.445 192 E N 1.841 122.075 120.200 0.056 0.000 2.110 192 E HA -0.031 4.337 4.350 0.030 0.000 0.193 192 E C 1.614 178.249 176.600 0.058 0.000 0.988 192 E CA 1.952 58.391 56.400 0.065 0.000 0.804 192 E CB -0.053 29.699 29.700 0.086 0.000 0.745 192 E HN 0.399 nan 8.360 nan 0.000 0.458 193 A N 0.330 123.180 122.820 0.050 0.000 1.902 193 A HA -0.120 4.218 4.320 0.030 0.000 0.217 193 A C 2.309 179.905 177.584 0.020 0.000 1.181 193 A CA 1.410 53.470 52.037 0.039 0.000 0.623 193 A CB -0.700 18.318 19.000 0.030 0.000 0.818 193 A HN 0.342 nan 8.150 nan 0.000 0.443 194 L N -0.700 120.531 121.223 0.014 0.000 2.056 194 L HA -0.174 4.184 4.340 0.030 0.000 0.207 194 L C 2.435 179.309 176.870 0.007 0.000 1.078 194 L CA 1.471 56.312 54.840 0.002 0.000 0.749 194 L CB -0.560 41.499 42.059 0.000 0.000 0.901 194 L HN 0.374 nan 8.230 nan 0.000 0.433 195 D N 0.739 121.149 120.400 0.018 0.000 2.092 195 D HA -0.203 4.455 4.640 0.030 0.000 0.193 195 D C 2.211 178.524 176.300 0.021 0.000 0.994 195 D CA 1.531 55.543 54.000 0.020 0.000 0.828 195 D CB -0.005 40.812 40.800 0.028 0.000 0.963 195 D HN 0.266 nan 8.370 nan 0.000 0.450 196 I N 0.324 120.913 120.570 0.032 0.000 2.179 196 I HA -0.260 3.928 4.170 0.030 0.000 0.242 196 I C 2.572 178.698 176.117 0.015 0.000 1.088 196 I CA 0.588 61.908 61.300 0.034 0.000 1.357 196 I CB -0.216 37.816 38.000 0.052 0.000 1.051 196 I HN 0.037 nan 8.210 nan 0.000 0.409 197 L N 0.587 121.813 121.223 0.004 0.000 2.191 197 L HA -0.104 4.254 4.340 0.030 0.000 0.212 197 L C 1.770 178.634 176.870 -0.010 0.000 1.103 197 L CA 1.048 55.882 54.840 -0.011 0.000 0.769 197 L CB -0.833 41.210 42.059 -0.027 0.000 0.908 197 L HN 0.574 nan 8.230 nan 0.000 0.438 198 G N 0.173 108.970 108.800 -0.005 0.000 2.168 198 G HA2 -0.295 3.683 3.960 0.030 0.000 0.257 198 G HA3 -0.295 3.683 3.960 0.030 0.000 0.257 198 G C 0.157 175.049 174.900 -0.013 0.000 0.997 198 G CA 0.255 45.352 45.100 -0.006 0.000 0.708 198 G HN 0.262 nan 8.290 nan 0.000 0.520 199 L N -0.195 121.015 121.223 -0.021 0.000 2.334 199 L HA 0.544 4.902 4.340 0.030 0.000 0.270 199 L C -0.037 176.817 176.870 -0.028 0.000 1.018 199 L CA -1.191 53.631 54.840 -0.031 0.000 0.811 199 L CB 1.152 43.180 42.059 -0.052 0.000 1.271 199 L HN -0.035 nan 8.230 nan 0.000 0.443 200 D N 0.133 120.515 120.400 -0.030 0.000 2.312 200 D HA 0.225 4.883 4.640 0.030 0.000 0.248 200 D C 0.611 176.891 176.300 -0.034 0.000 1.086 200 D CA -0.094 53.892 54.000 -0.025 0.000 0.948 200 D CB 2.047 42.835 40.800 -0.020 0.000 1.162 200 D HN 0.630 nan 8.370 nan 0.000 0.446 201 A N 2.352 125.157 122.820 -0.026 0.000 1.940 201 A HA -0.242 4.096 4.320 0.030 0.000 0.219 201 A C 1.848 179.412 177.584 -0.034 0.000 1.176 201 A CA 1.951 53.971 52.037 -0.028 0.000 0.631 201 A CB -0.537 18.454 19.000 -0.014 0.000 0.814 201 A HN 0.694 nan 8.150 nan 0.000 0.446 202 K N -0.815 119.568 120.400 -0.027 0.000 2.280 202 K HA -0.149 4.189 4.320 0.030 0.000 0.202 202 K C 0.206 176.780 176.600 -0.043 0.000 1.047 202 K CA 1.709 57.981 56.287 -0.024 0.000 0.942 202 K CB -0.189 32.301 32.500 -0.015 0.000 0.739 202 K HN 0.342 nan 8.250 nan 0.000 0.457 203 D N 1.078 121.440 120.400 -0.062 0.000 2.368 203 D HA 0.099 4.757 4.640 0.030 0.000 0.218 203 D C -0.602 175.600 176.300 -0.163 0.000 1.112 203 D CA 0.091 54.034 54.000 -0.094 0.000 0.834 203 D CB 0.907 41.661 40.800 -0.076 0.000 0.953 203 D HN -0.013 nan 8.370 nan 0.000 0.505 204 V N 0.968 120.789 119.914 -0.154 0.000 2.656 204 V HA 0.615 4.753 4.120 0.030 0.000 0.307 204 V C -0.182 175.794 176.094 -0.195 0.000 1.051 204 V CA -0.998 61.171 62.300 -0.218 0.000 0.893 204 V CB 1.964 33.706 31.823 -0.136 0.000 0.999 204 V HN 0.058 nan 8.190 nan 0.000 0.426 205 A N 4.133 126.772 122.820 -0.302 0.000 2.324 205 A HA 0.863 5.201 4.320 0.030 0.000 0.330 205 A C -0.752 176.832 177.584 -0.001 0.000 1.165 205 A CA -0.552 51.427 52.037 -0.096 0.000 0.813 205 A CB 1.508 20.501 19.000 -0.011 0.000 1.197 205 A HN 0.683 nan 8.150 nan 0.000 0.484 206 V N 2.773 122.721 119.914 0.056 0.000 2.370 206 V HA 0.429 4.567 4.120 0.030 0.000 0.283 206 V C -0.381 175.777 176.094 0.107 0.000 1.023 206 V CA -0.391 61.951 62.300 0.069 0.000 0.857 206 V CB 1.207 33.059 31.823 0.048 0.000 0.985 206 V HN 0.613 nan 8.190 nan 0.000 0.443 207 V N 4.253 124.233 119.914 0.111 0.000 2.448 207 V HA 0.990 5.128 4.120 0.030 0.000 0.295 207 V C 0.542 176.694 176.094 0.096 0.000 1.025 207 V CA 0.073 62.443 62.300 0.116 0.000 0.859 207 V CB 1.260 33.149 31.823 0.109 0.000 0.988 207 V HN 1.045 nan 8.190 nan 0.000 0.431 208 G N 2.748 111.604 108.800 0.093 0.000 2.606 208 G HA2 0.505 4.483 3.960 0.030 0.000 0.300 208 G HA3 0.505 4.483 3.960 0.030 0.000 0.300 208 G C -0.547 174.397 174.900 0.073 0.000 1.360 208 G CA 0.188 45.336 45.100 0.080 0.000 0.783 208 G HN 0.568 nan 8.290 nan 0.000 0.484 209 D N -1.478 118.958 120.400 0.060 0.000 2.433 209 D HA 0.108 4.766 4.640 0.030 0.000 0.211 209 D C 0.181 176.500 176.300 0.031 0.000 1.114 209 D CA 0.300 54.330 54.000 0.049 0.000 0.837 209 D CB 0.659 41.487 40.800 0.046 0.000 0.984 209 D HN 0.381 nan 8.370 nan 0.000 0.505 210 Q N 0.304 120.114 119.800 0.017 0.000 2.304 210 Q HA 0.419 4.777 4.340 0.030 0.000 0.270 210 Q C 0.845 176.811 176.000 -0.057 0.000 1.035 210 Q CA -0.532 55.258 55.803 -0.022 0.000 0.781 210 Q CB 2.945 31.662 28.738 -0.036 0.000 1.261 210 Q HN -0.061 nan 8.270 nan 0.000 0.444 211 I N 1.425 121.945 120.570 -0.084 0.000 2.252 211 I HA -0.258 3.930 4.170 0.030 0.000 0.245 211 I C 1.633 177.639 176.117 -0.186 0.000 1.102 211 I CA 1.279 62.529 61.300 -0.083 0.000 1.385 211 I CB -0.169 37.833 38.000 0.004 0.000 1.064 211 I HN 0.747 nan 8.210 nan 0.000 0.414 212 D N 0.576 120.704 120.400 -0.453 0.000 2.310 212 D HA -0.104 4.553 4.640 0.030 0.000 0.212 212 D C 1.801 177.999 176.300 -0.171 0.000 0.965 212 D CA 1.016 54.779 54.000 -0.396 0.000 0.879 212 D CB -0.342 40.089 40.800 -0.615 0.000 0.921 212 D HN 0.266 nan 8.370 nan 0.000 0.510 213 V N 0.656 120.498 119.914 -0.120 0.000 2.870 213 V HA -0.035 4.103 4.120 0.030 0.000 0.232 213 V C 1.924 178.005 176.094 -0.023 0.000 1.161 213 V CA 0.939 63.207 62.300 -0.052 0.000 1.204 213 V CB 0.081 31.888 31.823 -0.027 0.000 1.003 213 V HN -0.008 nan 8.190 nan 0.000 0.499 214 D N 0.540 120.933 120.400 -0.011 0.000 2.120 214 D HA -0.067 4.591 4.640 0.030 0.000 0.202 214 D C 2.148 178.459 176.300 0.018 0.000 0.972 214 D CA 1.288 55.298 54.000 0.016 0.000 0.837 214 D CB 0.084 40.905 40.800 0.035 0.000 0.989 214 D HN 0.246 nan 8.370 nan 0.000 0.469 215 V N 2.116 122.036 119.914 0.010 0.000 2.307 215 V HA -0.213 3.925 4.120 0.030 0.000 0.245 215 V C 2.690 178.788 176.094 0.007 0.000 1.045 215 V CA 1.759 64.069 62.300 0.018 0.000 1.024 215 V CB -0.841 30.992 31.823 0.016 0.000 0.651 215 V HN 0.146 nan 8.190 nan 0.000 0.449 216 A N 0.222 123.035 122.820 -0.012 0.000 1.917 216 A HA -0.218 4.120 4.320 0.030 0.000 0.219 216 A C 2.436 180.018 177.584 -0.003 0.000 1.182 216 A CA 2.465 54.495 52.037 -0.012 0.000 0.633 216 A CB -0.881 18.102 19.000 -0.028 0.000 0.819 216 A HN 0.598 nan 8.150 nan 0.000 0.448 217 A N -0.717 122.102 122.820 -0.001 0.000 1.902 217 A HA 0.129 4.467 4.320 0.030 0.000 0.217 217 A C 2.429 180.020 177.584 0.011 0.000 1.181 217 A CA 1.990 54.029 52.037 0.004 0.000 0.623 217 A CB -1.368 17.637 19.000 0.009 0.000 0.818 217 A HN 0.755 nan 8.150 nan 0.000 0.443 218 G N -0.545 108.265 108.800 0.017 0.000 2.402 218 G HA2 -0.235 3.743 3.960 0.030 0.000 0.216 218 G HA3 -0.235 3.743 3.960 0.030 0.000 0.216 218 G C 1.642 176.552 174.900 0.016 0.000 1.162 218 G CA 1.097 46.209 45.100 0.021 0.000 0.777 218 G HN 0.542 nan 8.290 nan 0.000 0.539 219 K N 0.692 121.101 120.400 0.015 0.000 2.063 219 K HA -0.060 4.278 4.320 0.030 0.000 0.208 219 K C 2.716 179.320 176.600 0.007 0.000 1.048 219 K CA 1.316 57.609 56.287 0.010 0.000 0.928 219 K CB -0.308 32.197 32.500 0.008 0.000 0.713 219 K HN 0.219 nan 8.250 nan 0.000 0.442 220 A N 1.375 124.198 122.820 0.005 0.000 2.019 220 A HA -0.101 4.237 4.320 0.030 0.000 0.219 220 A C 1.909 179.496 177.584 0.005 0.000 1.164 220 A CA 1.521 53.560 52.037 0.003 0.000 0.644 220 A CB -0.523 18.477 19.000 0.001 0.000 0.805 220 A HN 0.576 nan 8.150 nan 0.000 0.449 221 I N -5.185 115.389 120.570 0.006 0.000 4.018 221 I HA 0.509 4.697 4.170 0.030 0.000 0.337 221 I C 1.075 177.194 176.117 0.004 0.000 1.327 221 I CA 0.399 61.702 61.300 0.005 0.000 1.100 221 I CB -0.049 37.954 38.000 0.005 0.000 1.025 221 I HN 0.263 nan 8.210 nan 0.000 0.396 222 G N 1.893 110.696 108.800 0.005 0.000 2.246 222 G HA2 -0.173 3.804 3.960 0.030 0.000 0.273 222 G HA3 -0.173 3.804 3.960 0.030 0.000 0.273 222 G C 0.223 175.126 174.900 0.005 0.000 1.055 222 G CA 0.179 45.282 45.100 0.005 0.000 0.851 222 G HN 0.953 nan 8.290 nan 0.000 0.500 223 A N -0.433 122.392 122.820 0.007 0.000 2.303 223 A HA 0.731 5.069 4.320 0.030 0.000 0.317 223 A C 0.510 178.112 177.584 0.030 0.000 1.149 223 A CA -0.434 51.607 52.037 0.007 0.000 0.822 223 A CB 0.703 19.701 19.000 -0.004 0.000 1.131 223 A HN 0.464 nan 8.150 nan 0.000 0.493 224 E N 0.768 120.997 120.200 0.047 0.000 2.437 224 E HA 0.214 4.582 4.350 0.030 0.000 0.263 224 E C 0.012 176.689 176.600 0.127 0.000 1.030 224 E CA 0.784 57.248 56.400 0.107 0.000 0.934 224 E CB 0.442 30.247 29.700 0.174 0.000 0.943 224 E HN 0.702 nan 8.360 nan 0.000 0.444 225 T N -1.315 113.337 114.554 0.164 0.000 2.807 225 T HA 0.525 4.893 4.350 0.030 0.000 0.279 225 T C -0.438 174.408 174.700 0.244 0.000 0.993 225 T CA -0.911 61.281 62.100 0.154 0.000 0.970 225 T CB 1.278 70.202 68.868 0.093 0.000 0.950 225 T HN 0.101 nan 8.240 nan 0.000 0.441 226 V N 4.032 124.080 119.914 0.224 0.000 2.444 226 V HA 0.512 4.650 4.120 0.030 0.000 0.294 226 V C -0.644 175.568 176.094 0.197 0.000 1.022 226 V CA -0.883 61.582 62.300 0.276 0.000 0.850 226 V CB 1.429 33.417 31.823 0.276 0.000 0.992 226 V HN 0.925 nan 8.190 nan 0.000 0.426 227 L N 7.648 128.978 121.223 0.180 0.000 2.282 227 L HA 0.744 5.102 4.340 0.030 0.000 0.288 227 L C -0.080 176.877 176.870 0.146 0.000 1.033 227 L CA 0.052 54.966 54.840 0.124 0.000 0.807 227 L CB 1.652 43.759 42.059 0.081 0.000 1.209 227 L HN 0.587 nan 8.230 nan 0.000 0.423 228 V N 3.358 123.349 119.914 0.128 0.000 2.834 228 V HA 0.490 4.628 4.120 0.030 0.000 0.313 228 V C 0.350 176.493 176.094 0.082 0.000 1.060 228 V CA -0.691 61.683 62.300 0.124 0.000 0.989 228 V CB 1.669 33.557 31.823 0.108 0.000 1.041 228 V HN 0.754 nan 8.190 nan 0.000 0.459 229 L N 1.862 123.130 121.223 0.074 0.000 2.965 229 L HA 0.216 4.574 4.340 0.030 0.000 0.254 229 L C 1.614 178.506 176.870 0.035 0.000 1.220 229 L CA 0.499 55.368 54.840 0.048 0.000 1.023 229 L CB 0.079 42.163 42.059 0.043 0.000 1.355 229 L HN 0.998 nan 8.230 nan 0.000 0.545 230 T N -3.921 110.655 114.554 0.036 0.000 3.107 230 T HA 0.288 4.656 4.350 0.030 0.000 0.249 230 T C 0.946 175.654 174.700 0.015 0.000 1.096 230 T CA 0.356 62.469 62.100 0.022 0.000 1.012 230 T CB 0.659 69.540 68.868 0.021 0.000 0.977 230 T HN 0.320 nan 8.240 nan 0.000 0.527 231 G N 0.742 109.553 108.800 0.018 0.000 3.340 231 G HA2 0.424 4.402 3.960 0.030 0.000 0.176 231 G HA3 0.424 4.402 3.960 0.030 0.000 0.176 231 G C 0.733 175.631 174.900 -0.003 0.000 1.103 231 G CA 0.067 45.172 45.100 0.008 0.000 0.779 231 G HN 0.016 nan 8.290 nan 0.000 0.673 232 V N 1.242 121.153 119.914 -0.006 0.000 2.324 232 V HA -0.055 4.083 4.120 0.030 0.000 0.250 232 V C 1.498 177.596 176.094 0.007 0.000 1.060 232 V CA 2.001 64.294 62.300 -0.012 0.000 1.042 232 V CB -0.861 30.956 31.823 -0.010 0.000 0.650 232 V HN 0.501 nan 8.190 nan 0.000 0.450 233 T N 1.472 116.038 114.554 0.020 0.000 2.806 233 T HA 0.498 4.866 4.350 0.030 0.000 0.290 233 T C 0.154 174.867 174.700 0.021 0.000 0.966 233 T CA -0.020 62.097 62.100 0.028 0.000 1.060 233 T CB 1.227 70.118 68.868 0.039 0.000 0.927 233 T HN 0.654 nan 8.240 nan 0.000 0.485 234 T N 0.388 114.952 114.554 0.016 0.000 2.926 234 T HA 0.503 4.871 4.350 0.030 0.000 0.289 234 T C 1.159 175.865 174.700 0.010 0.000 1.054 234 T CA -1.127 60.980 62.100 0.011 0.000 1.015 234 T CB 1.738 70.609 68.868 0.004 0.000 1.167 234 T HN 0.348 nan 8.240 nan 0.000 0.526 235 R N 0.000 120.505 120.500 0.008 0.000 2.127 235 R HA -0.069 4.289 4.340 0.030 0.000 0.238 235 R C 2.213 178.513 176.300 0.001 0.000 1.134 235 R CA 1.715 57.818 56.100 0.004 0.000 0.975 235 R CB -0.276 30.026 30.300 0.004 0.000 0.865 235 R HN 0.812 nan 8.270 nan 0.000 0.447 236 E N 0.404 120.604 120.200 0.000 0.000 2.216 236 E HA -0.113 4.255 4.350 0.030 0.000 0.192 236 E C 0.650 177.248 176.600 -0.002 0.000 0.988 236 E CA 1.277 57.675 56.400 -0.002 0.000 0.834 236 E CB 0.071 29.769 29.700 -0.003 0.000 0.772 236 E HN 0.435 nan 8.360 nan 0.000 0.479 237 N N -0.374 118.326 118.700 0.001 0.000 2.203 237 N HA -0.006 4.752 4.740 0.030 0.000 0.207 237 N C 1.270 176.784 175.510 0.007 0.000 1.130 237 N CA 0.035 53.086 53.050 0.002 0.000 0.861 237 N CB -0.088 38.401 38.487 0.003 0.000 1.005 237 N HN 0.154 nan 8.380 nan 0.000 0.507 238 L N 0.978 122.206 121.223 0.008 0.000 1.970 238 L HA -0.088 4.270 4.340 0.030 0.000 0.212 238 L C 1.093 177.968 176.870 0.009 0.000 1.071 238 L CA 2.061 56.908 54.840 0.013 0.000 0.751 238 L CB -0.806 41.256 42.059 0.006 0.000 0.889 238 L HN 0.016 nan 8.230 nan 0.000 0.432 239 D N -0.452 119.947 120.400 -0.002 0.000 2.144 239 D HA -0.183 4.475 4.640 0.030 0.000 0.199 239 D C 1.302 177.596 176.300 -0.011 0.000 0.984 239 D CA 0.748 54.743 54.000 -0.007 0.000 0.834 239 D CB -0.200 40.594 40.800 -0.011 0.000 0.955 239 D HN 0.565 nan 8.370 nan 0.000 0.465 243 E N 1.978 122.165 120.200 -0.023 0.000 2.047 243 E HA -0.174 4.194 4.350 0.030 0.000 0.191 243 E C 1.956 178.506 176.600 -0.082 0.000 0.987 243 E CA 1.421 57.797 56.400 -0.040 0.000 0.799 243 E CB -0.093 29.582 29.700 -0.041 0.000 0.752 243 E HN 0.319 nan 8.360 nan 0.000 0.449 244 R N 0.106 120.505 120.500 -0.169 0.000 2.117 244 R HA -0.164 4.194 4.340 0.030 0.000 0.243 244 R C 1.656 177.764 176.300 -0.319 0.000 1.143 244 R CA 1.492 57.406 56.100 -0.309 0.000 0.968 244 R CB -0.054 29.932 30.300 -0.523 0.000 0.863 244 R HN 0.253 nan 8.270 nan 0.000 0.444 245 H N -1.866 117.203 119.070 -0.001 0.000 2.652 245 H HA 0.210 4.788 4.556 0.037 0.000 0.274 245 H C 1.064 176.391 175.328 -0.001 0.000 1.021 245 H CA 0.672 56.721 56.048 0.001 0.000 1.187 245 H CB 1.190 30.954 29.762 0.003 0.000 1.505 245 H HN 0.534 nan 8.280 nan 0.000 0.530 246 G N 1.306 110.153 108.800 0.078 0.000 2.166 246 G HA2 -0.271 3.707 3.960 0.030 0.000 0.260 246 G HA3 -0.271 3.707 3.960 0.030 0.000 0.260 246 G C 0.051 174.979 174.900 0.048 0.000 0.986 246 G CA 0.514 45.642 45.100 0.047 0.000 0.683 246 G HN 0.297 nan 8.290 nan 0.000 0.527 247 L N -1.247 120.016 121.223 0.067 0.000 2.388 247 L HA 0.726 5.084 4.340 0.030 0.000 0.264 247 L C -0.046 176.845 176.870 0.034 0.000 0.998 247 L CA -1.181 53.685 54.840 0.043 0.000 0.817 247 L CB 2.366 44.449 42.059 0.041 0.000 1.338 247 L HN 0.065 nan 8.230 nan 0.000 0.414 248 K N 2.947 123.355 120.400 0.013 0.000 2.292 248 K HA 0.540 4.878 4.320 0.030 0.000 0.257 248 K C -2.467 174.131 176.600 -0.004 0.000 0.940 248 K CA -1.506 54.781 56.287 -0.001 0.000 0.811 248 K CB 1.779 34.268 32.500 -0.019 0.000 1.120 248 K HN 0.212 nan 8.250 nan 0.000 0.428 249 P HA 0.095 nan 4.420 nan 0.000 0.274 249 P C -0.470 176.806 177.300 -0.039 0.000 1.246 249 P CA -0.217 62.891 63.100 0.012 0.000 0.795 249 P CB 0.741 32.468 31.700 0.045 0.000 1.006 250 D N -0.820 119.555 120.400 -0.041 0.000 2.144 250 D HA -0.056 4.602 4.640 0.030 0.000 0.200 250 D C 0.140 176.164 176.300 -0.461 0.000 0.978 250 D CA 1.857 55.717 54.000 -0.233 0.000 0.833 250 D CB -0.123 40.581 40.800 -0.159 0.000 0.961 250 D HN 0.445 nan 8.370 nan 0.000 0.470 251 Y N -1.132 119.175 120.300 0.010 0.000 2.534 251 Y HA 0.443 5.010 4.550 0.028 0.000 0.345 251 Y C -0.407 175.427 175.900 -0.109 0.000 1.031 251 Y CA -1.115 56.949 58.100 -0.060 0.000 1.022 251 Y CB 2.185 40.701 38.460 0.093 0.000 1.292 251 Y HN -0.433 nan 8.280 nan 0.000 0.459 252 V N 3.258 123.067 119.914 -0.174 0.000 2.540 252 V HA 0.564 4.702 4.120 0.030 0.000 0.302 252 V C -1.108 174.685 176.094 -0.502 0.000 1.035 252 V CA -0.991 61.198 62.300 -0.185 0.000 0.873 252 V CB 1.413 33.161 31.823 -0.123 0.000 0.992 252 V HN 0.554 nan 8.190 nan 0.000 0.428 253 F N 1.733 121.722 119.950 0.064 0.000 2.588 253 F HA 0.502 5.045 4.527 0.027 0.000 0.310 253 F C 1.217 177.032 175.800 0.025 0.000 1.082 253 F CA -0.896 57.127 58.000 0.039 0.000 0.929 253 F CB 1.998 41.011 39.000 0.022 0.000 1.254 253 F HN 0.316 nan 8.300 nan 0.000 0.455 254 N N 0.347 119.172 118.700 0.208 0.000 2.149 254 N HA -0.106 4.652 4.740 0.030 0.000 0.188 254 N C 0.264 175.835 175.510 0.102 0.000 1.019 254 N CA 1.388 54.506 53.050 0.113 0.000 0.857 254 N CB 0.049 38.586 38.487 0.084 0.000 0.997 254 N HN 0.620 nan 8.380 nan 0.000 0.426 255 S N -1.777 113.992 115.700 0.115 0.000 2.615 255 S HA 0.276 4.764 4.470 0.030 0.000 0.269 255 S C 0.523 175.138 174.600 0.025 0.000 1.161 255 S CA -0.820 57.416 58.200 0.060 0.000 0.817 255 S CB 0.914 64.129 63.200 0.024 0.000 1.131 255 S HN -0.074 nan 8.310 nan 0.000 0.467 256 L N 2.091 123.308 121.223 -0.010 0.000 2.043 256 L HA 0.020 4.378 4.340 0.030 0.000 0.212 256 L C 2.576 179.361 176.870 -0.142 0.000 1.075 256 L CA 2.469 57.263 54.840 -0.077 0.000 0.752 256 L CB -0.851 41.179 42.059 -0.048 0.000 0.891 256 L HN 0.964 nan 8.230 nan 0.000 0.432 257 K N -0.442 119.901 120.400 -0.094 0.000 2.044 257 K HA -0.162 4.176 4.320 0.030 0.000 0.210 257 K C 0.515 177.032 176.600 -0.138 0.000 1.049 257 K CA 1.378 57.603 56.287 -0.104 0.000 0.927 257 K CB -0.320 32.144 32.500 -0.060 0.000 0.713 257 K HN 0.435 nan 8.250 nan 0.000 0.443 261 E N 1.405 121.482 120.200 -0.206 0.000 2.110 261 E HA -0.100 4.268 4.350 0.030 0.000 0.193 261 E C 1.994 178.531 176.600 -0.105 0.000 0.988 261 E CA 1.501 57.827 56.400 -0.124 0.000 0.804 261 E CB -0.124 29.527 29.700 -0.082 0.000 0.745 261 E HN 0.652 nan 8.360 nan 0.000 0.458 262 A N 0.478 123.205 122.820 -0.156 0.000 2.239 262 A HA 0.018 4.356 4.320 0.030 0.000 0.209 262 A C 0.963 178.506 177.584 -0.068 0.000 1.171 262 A CA 0.244 52.243 52.037 -0.063 0.000 0.768 262 A CB -0.284 18.728 19.000 0.020 0.000 0.790 262 A HN 0.079 nan 8.150 nan 0.000 0.478 263 L N 0.000 121.155 121.223 -0.113 0.000 2.949 263 L HA 0.000 4.358 4.340 0.030 0.000 0.249 263 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 263 L CB 0.000 42.005 42.059 -0.089 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502