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 3l74_1_Q DATA FIRST_RESID 1 DATA SEQUENCE GELELHPPAF PWSHGGPLSA LDHSSVRRGF QVYKQVCSAC HSMDYVAFRN DATA SEQUENCE LIGVTHTEAE AKALAEEVEV QDGPDENGEL FMRPGKISDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVNAR HGGEDYVFSL LTGYCDPPAG VVVREGLHYN DATA SEQUENCE PYFPGQAIGM APPIYNEILE YDDGTPATMS QIAKDVCTFL RWAAEPEHDQ DATA SEQUENCE RKRMGLKMLL ISALLTSLLY YMKRHKWSVL KSRKMAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 E N 1.429 121.628 120.200 -0.001 0.000 2.364 2 E HA 0.517 4.867 4.350 -0.000 0.000 0.270 2 E C -0.187 176.405 176.600 -0.013 0.000 1.398 2 E CA -0.251 56.145 56.400 -0.007 0.000 1.721 2 E CB -0.510 29.186 29.700 -0.008 0.000 1.525 2 E HN 0.283 nan 8.360 nan 0.000 0.446 3 L N 2.657 123.873 121.223 -0.012 0.000 2.290 3 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 3 L C 0.281 177.130 176.870 -0.035 0.000 1.078 3 L CA -0.163 54.662 54.840 -0.025 0.000 0.815 3 L CB 0.754 42.807 42.059 -0.011 0.000 1.162 3 L HN 0.303 nan 8.230 nan 0.000 0.435 4 E N 3.813 123.968 120.200 -0.075 0.000 2.356 4 E HA 0.535 4.885 4.350 -0.000 0.000 0.275 4 E C -1.460 175.032 176.600 -0.181 0.000 0.904 4 E CA -1.069 55.284 56.400 -0.077 0.000 0.757 4 E CB 2.742 32.444 29.700 0.003 0.000 1.232 4 E HN 0.281 nan 8.360 nan 0.000 0.442 5 L N 2.212 123.377 121.223 -0.097 0.000 2.287 5 L HA 0.389 4.729 4.340 -0.000 0.000 0.287 5 L C -1.296 175.676 176.870 0.170 0.000 1.022 5 L CA -0.229 54.548 54.840 -0.105 0.000 0.814 5 L CB 0.809 42.723 42.059 -0.242 0.000 1.217 5 L HN 0.622 nan 8.230 nan 0.000 0.420 6 H N 5.484 124.660 119.070 0.177 0.000 2.489 6 H HA 0.410 4.966 4.556 -0.000 0.000 0.322 6 H C -2.038 173.520 175.328 0.385 0.000 1.091 6 H CA -2.080 54.124 56.048 0.259 0.000 1.291 6 H CB 0.830 30.676 29.762 0.140 0.000 1.436 6 H HN 0.573 nan 8.280 nan 0.000 0.480 7 P HA 0.008 nan 4.420 nan 0.000 0.268 7 P C -2.449 175.028 177.300 0.294 0.000 1.208 7 P CA -1.007 62.327 63.100 0.390 0.000 0.777 7 P CB 0.563 32.424 31.700 0.269 0.000 0.875 8 P HA 0.258 nan 4.420 nan 0.000 0.279 8 P C -0.977 176.332 177.300 0.016 0.000 1.276 8 P CA -0.572 62.541 63.100 0.022 0.000 0.801 8 P CB 0.673 32.265 31.700 -0.180 0.000 1.127 9 A N 1.186 123.968 122.820 -0.063 0.000 2.294 9 A HA 0.497 4.817 4.320 -0.000 0.000 0.316 9 A C -0.387 177.123 177.584 -0.123 0.000 1.359 9 A CA -0.525 51.539 52.037 0.045 0.000 0.956 9 A CB -0.927 18.113 19.000 0.067 0.000 1.155 9 A HN 0.316 nan 8.150 nan 0.000 0.544 10 F N 3.603 123.493 119.950 -0.100 0.000 2.399 10 F HA 0.359 4.886 4.527 -0.000 0.000 0.342 10 F C -1.331 174.175 175.800 -0.490 0.000 1.106 10 F CA -1.888 55.838 58.000 -0.456 0.000 1.196 10 F CB 0.818 39.224 39.000 -0.991 0.000 1.163 10 F HN 0.426 nan 8.300 nan 0.000 0.547 11 P HA -0.005 nan 4.420 nan 0.000 0.230 11 P C -1.074 176.102 177.300 -0.207 0.000 1.791 11 P CA -0.265 62.737 63.100 -0.163 0.000 1.020 11 P CB -0.564 31.061 31.700 -0.124 0.000 1.977 12 W N 1.303 122.512 121.300 -0.153 0.000 2.231 12 W HA 0.008 4.668 4.660 -0.000 0.000 0.341 12 W C 1.838 178.176 176.519 -0.301 0.000 1.298 12 W CA 0.132 57.278 57.345 -0.330 0.000 1.266 12 W CB -0.272 28.765 29.460 -0.704 0.000 1.172 12 W HN 0.264 nan 8.180 nan 0.000 0.568 13 S N 0.672 116.383 115.700 0.018 0.000 2.603 13 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 13 S C 0.943 175.615 174.600 0.121 0.000 0.972 13 S CA 1.087 59.325 58.200 0.063 0.000 0.935 13 S CB -0.857 62.402 63.200 0.099 0.000 0.769 13 S HN 0.716 nan 8.310 nan 0.000 0.536 14 H N -2.200 116.988 119.070 0.197 0.000 2.785 14 H HA 0.424 4.980 4.556 -0.000 0.000 0.268 14 H C 1.449 176.906 175.328 0.215 0.000 1.153 14 H CA 0.147 56.298 56.048 0.173 0.000 1.111 14 H CB -0.315 29.457 29.762 0.017 0.000 1.633 14 H HN 0.396 nan 8.280 nan 0.000 0.576 15 G N 1.244 110.082 108.800 0.063 0.000 2.430 15 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.216 15 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.216 15 G C 1.010 175.991 174.900 0.135 0.000 1.146 15 G CA 0.315 45.491 45.100 0.127 0.000 0.793 15 G HN 0.484 nan 8.290 nan 0.000 0.537 16 G N 0.828 109.697 108.800 0.115 0.000 2.491 16 G HA2 0.362 4.322 3.960 -0.000 0.000 0.238 16 G HA3 0.362 4.322 3.960 -0.000 0.000 0.238 16 G C -0.566 174.386 174.900 0.087 0.000 1.277 16 G CA -0.393 44.760 45.100 0.088 0.000 0.851 16 G HN 0.056 nan 8.290 nan 0.000 0.573 17 P HA -0.093 nan 4.420 nan 0.000 0.221 17 P C 1.051 178.364 177.300 0.023 0.000 1.145 17 P CA 1.055 64.174 63.100 0.031 0.000 0.795 17 P CB 0.264 31.975 31.700 0.019 0.000 0.775 18 L N -1.272 119.976 121.223 0.041 0.000 2.959 18 L HA 0.197 4.537 4.340 -0.000 0.000 0.259 18 L C 0.254 177.168 176.870 0.073 0.000 1.185 18 L CA -0.055 54.809 54.840 0.040 0.000 0.998 18 L CB 0.262 42.339 42.059 0.030 0.000 1.337 18 L HN -0.215 nan 8.230 nan 0.000 0.555 19 S N 1.414 117.181 115.700 0.112 0.000 2.416 19 S HA 0.566 5.036 4.470 -0.000 0.000 0.287 19 S C 0.652 175.417 174.600 0.276 0.000 1.139 19 S CA -0.541 57.758 58.200 0.165 0.000 1.058 19 S CB 1.456 64.754 63.200 0.164 0.000 0.967 19 S HN 0.293 nan 8.310 nan 0.000 0.495 20 A N 3.872 126.836 122.820 0.239 0.000 2.281 20 A HA 0.542 4.862 4.320 -0.000 0.000 0.271 20 A C 0.234 178.011 177.584 0.322 0.000 1.196 20 A CA -0.401 51.823 52.037 0.311 0.000 0.807 20 A CB 0.036 19.162 19.000 0.210 0.000 1.138 20 A HN 0.791 nan 8.150 nan 0.000 0.506 21 L N 0.046 121.432 121.223 0.271 0.000 2.399 21 L HA 0.230 4.570 4.340 -0.000 0.000 0.266 21 L C 0.286 177.312 176.870 0.261 0.000 1.114 21 L CA -0.451 54.464 54.840 0.125 0.000 0.804 21 L CB 0.813 42.797 42.059 -0.126 0.000 1.146 21 L HN 0.698 nan 8.230 nan 0.000 0.451 22 D N 1.028 121.545 120.400 0.196 0.000 2.393 22 D HA 0.034 4.674 4.640 -0.000 0.000 0.232 22 D C 1.017 177.403 176.300 0.144 0.000 1.192 22 D CA 0.002 54.109 54.000 0.177 0.000 0.882 22 D CB 0.551 41.432 40.800 0.135 0.000 1.038 22 D HN 0.510 nan 8.370 nan 0.000 0.499 23 H N 1.698 120.748 119.070 -0.033 0.000 2.457 23 H HA -0.073 4.483 4.556 -0.000 0.000 0.294 23 H C 1.682 176.953 175.328 -0.094 0.000 1.064 23 H CA 0.573 56.570 56.048 -0.086 0.000 1.330 23 H CB 0.623 30.327 29.762 -0.097 0.000 1.395 23 H HN 0.330 nan 8.280 nan 0.000 0.541 24 S N 0.052 115.777 115.700 0.042 0.000 2.368 24 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 24 S C 2.358 176.916 174.600 -0.069 0.000 1.029 24 S CA 1.124 59.302 58.200 -0.036 0.000 0.988 24 S CB -0.149 63.029 63.200 -0.037 0.000 0.838 24 S HN 0.343 nan 8.310 nan 0.000 0.462 25 S N 0.696 116.379 115.700 -0.029 0.000 2.402 25 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 25 S C 1.835 176.435 174.600 0.001 0.000 1.021 25 S CA 0.939 59.127 58.200 -0.020 0.000 0.974 25 S CB -0.248 62.986 63.200 0.056 0.000 0.800 25 S HN 0.304 nan 8.310 nan 0.000 0.484 26 V N 1.883 121.783 119.914 -0.022 0.000 2.453 26 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 26 V C 2.603 178.706 176.094 0.014 0.000 1.048 26 V CA 1.909 64.207 62.300 -0.004 0.000 1.049 26 V CB -0.713 30.955 31.823 -0.259 0.000 0.672 26 V HN 0.455 nan 8.190 nan 0.000 0.457 27 R N 0.123 120.582 120.500 -0.068 0.000 2.070 27 R HA -0.158 4.182 4.340 -0.000 0.000 0.233 27 R C 2.600 178.909 176.300 0.015 0.000 1.137 27 R CA 1.686 57.757 56.100 -0.048 0.000 0.945 27 R CB -0.221 29.981 30.300 -0.164 0.000 0.845 27 R HN 0.380 nan 8.270 nan 0.000 0.430 28 R N -0.567 119.883 120.500 -0.083 0.000 2.094 28 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 28 R C 2.390 178.696 176.300 0.009 0.000 1.137 28 R CA 1.605 57.626 56.100 -0.131 0.000 0.943 28 R CB -0.825 29.156 30.300 -0.532 0.000 0.850 28 R HN 0.462 nan 8.270 nan 0.000 0.433 29 G N 0.789 109.598 108.800 0.015 0.000 2.503 29 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 29 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 29 G C 1.227 175.934 174.900 -0.323 0.000 1.131 29 G CA 0.808 45.937 45.100 0.048 0.000 0.756 29 G HN 0.340 nan 8.290 nan 0.000 0.572 30 F N 1.121 120.628 119.950 -0.737 0.000 2.102 30 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 30 F C 2.678 178.200 175.800 -0.463 0.000 1.105 30 F CA 2.109 59.404 58.000 -1.175 0.000 1.239 30 F CB -0.508 38.136 39.000 -0.593 0.000 0.991 30 F HN 0.281 nan 8.300 nan 0.000 0.474 31 Q N 0.100 119.621 119.800 -0.465 0.000 2.096 31 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 31 Q C 2.180 177.963 176.000 -0.361 0.000 0.982 31 Q CA 2.233 57.789 55.803 -0.412 0.000 0.850 31 Q CB -0.237 28.473 28.738 -0.047 0.000 0.901 31 Q HN 0.407 nan 8.270 nan 0.000 0.422 32 V N 0.353 120.146 119.914 -0.202 0.000 2.407 32 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 32 V C 1.984 177.961 176.094 -0.196 0.000 1.055 32 V CA 1.963 64.175 62.300 -0.147 0.000 1.049 32 V CB -0.829 30.990 31.823 -0.006 0.000 0.662 32 V HN 0.491 nan 8.190 nan 0.000 0.455 33 Y N 1.524 121.629 120.300 -0.324 0.000 2.163 33 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 33 Y C 2.611 178.319 175.900 -0.319 0.000 1.136 33 Y CA 2.234 60.199 58.100 -0.224 0.000 1.147 33 Y CB -0.354 38.025 38.460 -0.134 0.000 0.987 33 Y HN 0.189 nan 8.280 nan 0.000 0.509 34 K N 0.016 119.926 120.400 -0.817 0.000 2.032 34 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 34 K C 1.951 178.220 176.600 -0.551 0.000 1.048 34 K CA 2.214 58.013 56.287 -0.814 0.000 0.927 34 K CB -0.233 31.702 32.500 -0.943 0.000 0.712 34 K HN 0.504 nan 8.250 nan 0.000 0.441 35 Q N -0.557 118.983 119.800 -0.434 0.000 2.424 35 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 35 Q C 1.450 177.289 176.000 -0.268 0.000 0.933 35 Q CA 0.445 56.067 55.803 -0.302 0.000 0.929 35 Q CB 0.879 29.469 28.738 -0.247 0.000 1.037 35 Q HN 0.172 nan 8.270 nan 0.000 0.511 36 V N -1.735 118.008 119.914 -0.286 0.000 3.134 36 V HA -0.107 4.013 4.120 -0.000 0.000 0.222 36 V C 1.894 177.879 176.094 -0.181 0.000 1.247 36 V CA 0.466 62.638 62.300 -0.212 0.000 1.281 36 V CB -0.162 31.552 31.823 -0.181 0.000 1.169 36 V HN 0.324 nan 8.190 nan 0.000 0.512 37 C N 1.764 120.968 119.300 -0.161 0.000 2.440 37 C HA -0.089 4.371 4.460 -0.000 0.000 0.278 37 C C 3.135 178.061 174.990 -0.107 0.000 1.295 37 C CA 1.198 60.215 59.018 -0.001 0.000 1.738 37 C CB -1.189 26.686 27.740 0.225 0.000 1.987 37 C HN 0.729 nan 8.230 nan 0.000 0.492 38 S N 2.148 117.508 115.700 -0.568 0.000 2.493 38 S HA -0.056 4.414 4.470 -0.000 0.000 0.243 38 S C 1.794 176.247 174.600 -0.245 0.000 0.991 38 S CA 1.178 59.071 58.200 -0.512 0.000 0.957 38 S CB -0.489 62.207 63.200 -0.840 0.000 0.756 38 S HN 0.664 nan 8.310 nan 0.000 0.521 39 A N 0.244 122.933 122.820 -0.219 0.000 2.019 39 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 39 A C 2.062 179.532 177.584 -0.190 0.000 1.164 39 A CA 1.336 53.261 52.037 -0.187 0.000 0.644 39 A CB -0.862 18.054 19.000 -0.140 0.000 0.805 39 A HN 0.777 nan 8.150 nan 0.000 0.449 40 C N -2.469 116.753 119.300 -0.130 0.000 3.931 40 C HA 0.348 4.808 4.460 -0.000 0.000 0.378 40 C C 0.311 175.262 174.990 -0.065 0.000 1.554 40 C CA -0.820 58.161 59.018 -0.061 0.000 1.926 40 C CB -0.719 26.955 27.740 -0.110 0.000 2.837 40 C HN 0.522 nan 8.230 nan 0.000 0.701 41 H N 2.096 121.251 119.070 0.141 0.000 2.466 41 H HA 0.474 5.029 4.556 -0.000 0.000 0.338 41 H C 0.067 175.561 175.328 0.277 0.000 1.091 41 H CA 0.341 56.526 56.048 0.228 0.000 1.207 41 H CB 1.878 31.807 29.762 0.278 0.000 1.466 41 H HN 0.381 nan 8.280 nan 0.000 0.493 42 S N 2.191 118.119 115.700 0.380 0.000 2.652 42 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 42 S C 0.461 175.237 174.600 0.294 0.000 1.243 42 S CA -0.907 57.479 58.200 0.309 0.000 0.999 42 S CB 1.638 64.964 63.200 0.210 0.000 0.973 42 S HN 0.701 nan 8.310 nan 0.000 0.544 43 M N 1.567 121.318 119.600 0.252 0.000 3.951 43 M HA 0.279 4.759 4.480 -0.000 0.000 0.444 43 M C -0.556 175.785 176.300 0.069 0.000 1.957 43 M CA -0.284 55.092 55.300 0.125 0.000 0.521 43 M CB 0.249 32.897 32.600 0.079 0.000 1.436 43 M HN 0.703 nan 8.290 nan 0.000 0.525 44 D N 0.838 121.240 120.400 0.004 0.000 2.191 44 D HA -0.220 4.419 4.640 -0.000 0.000 0.195 44 D C 0.598 176.644 176.300 -0.424 0.000 1.003 44 D CA 2.023 55.886 54.000 -0.228 0.000 0.867 44 D CB -0.165 40.400 40.800 -0.393 0.000 0.926 44 D HN 0.621 nan 8.370 nan 0.000 0.450 45 Y N -0.070 120.142 120.300 -0.148 0.000 2.471 45 Y HA 0.179 4.729 4.550 -0.000 0.000 0.286 45 Y C 0.516 176.339 175.900 -0.129 0.000 1.188 45 Y CA -0.172 57.830 58.100 -0.163 0.000 1.286 45 Y CB 0.468 38.776 38.460 -0.254 0.000 1.072 45 Y HN -0.271 nan 8.280 nan 0.000 0.517 46 V N 0.234 120.043 119.914 -0.176 0.000 2.555 46 V HA 0.800 4.920 4.120 -0.000 0.000 0.302 46 V C 0.003 175.471 176.094 -1.042 0.000 1.038 46 V CA -1.292 60.673 62.300 -0.558 0.000 0.887 46 V CB 1.322 32.733 31.823 -0.687 0.000 0.991 46 V HN 0.126 nan 8.190 nan 0.000 0.434 47 A N 2.662 124.880 122.820 -1.004 0.000 2.330 47 A HA 0.807 5.127 4.320 -0.000 0.000 0.329 47 A C 0.271 177.447 177.584 -0.680 0.000 1.135 47 A CA -0.514 50.873 52.037 -1.083 0.000 0.817 47 A CB 0.659 18.913 19.000 -1.242 0.000 1.269 47 A HN 0.687 nan 8.150 nan 0.000 0.469 48 F N 0.318 120.157 119.950 -0.184 0.000 2.250 48 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 48 F C 2.607 178.375 175.800 -0.052 0.000 1.077 48 F CA 2.015 60.049 58.000 0.058 0.000 1.348 48 F CB -0.106 38.957 39.000 0.104 0.000 1.040 48 F HN 0.756 nan 8.300 nan 0.000 0.509 49 R N 0.340 120.865 120.500 0.042 0.000 2.148 49 R HA -0.099 4.241 4.340 -0.000 0.000 0.227 49 R C 1.556 177.868 176.300 0.019 0.000 1.103 49 R CA 1.485 57.594 56.100 0.016 0.000 0.983 49 R CB -0.846 29.437 30.300 -0.029 0.000 0.874 49 R HN 0.207 nan 8.270 nan 0.000 0.451 50 N N 1.259 119.952 118.700 -0.012 0.000 2.348 50 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 50 N C 1.768 177.428 175.510 0.249 0.000 1.019 50 N CA 1.062 54.172 53.050 0.101 0.000 0.880 50 N CB -0.061 38.445 38.487 0.032 0.000 0.965 50 N HN 0.343 nan 8.380 nan 0.000 0.437 51 L N 0.892 122.193 121.223 0.131 0.000 2.109 51 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 51 L C 0.871 177.770 176.870 0.048 0.000 1.086 51 L CA 0.311 55.160 54.840 0.014 0.000 0.760 51 L CB -0.320 41.626 42.059 -0.188 0.000 0.910 51 L HN 0.020 nan 8.230 nan 0.000 0.437 52 I N 0.968 121.577 120.570 0.065 0.000 2.919 52 I HA -0.118 4.052 4.170 -0.000 0.000 0.303 52 I C 1.558 177.717 176.117 0.071 0.000 1.221 52 I CA 0.948 62.290 61.300 0.069 0.000 1.444 52 I CB -0.140 37.894 38.000 0.056 0.000 1.331 52 I HN 0.417 nan 8.210 nan 0.000 0.572 53 G N 3.859 112.696 108.800 0.061 0.000 2.180 53 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.263 53 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.263 53 G C 0.544 175.491 174.900 0.078 0.000 0.989 53 G CA 0.565 45.699 45.100 0.057 0.000 0.692 53 G HN 0.513 nan 8.290 nan 0.000 0.526 54 V N -0.695 119.262 119.914 0.071 0.000 3.134 54 V HA 0.211 4.331 4.120 -0.000 0.000 0.222 54 V C 2.284 178.388 176.094 0.018 0.000 1.247 54 V CA 2.467 64.809 62.300 0.070 0.000 1.281 54 V CB 0.423 32.218 31.823 -0.047 0.000 1.169 54 V HN 0.735 nan 8.190 nan 0.000 0.512 55 T N -2.956 111.548 114.554 -0.083 0.000 2.969 55 T HA 0.326 4.676 4.350 -0.000 0.000 0.258 55 T C 0.327 174.915 174.700 -0.187 0.000 0.962 55 T CA 0.123 62.150 62.100 -0.121 0.000 0.903 55 T CB 0.228 68.996 68.868 -0.165 0.000 1.177 55 T HN 0.454 nan 8.240 nan 0.000 0.511 56 H N 1.385 120.396 119.070 -0.097 0.000 2.946 56 H HA 0.664 5.220 4.556 -0.000 0.000 0.365 56 H C -0.027 175.286 175.328 -0.025 0.000 1.197 56 H CA -0.467 55.548 56.048 -0.055 0.000 1.131 56 H CB 1.548 31.270 29.762 -0.066 0.000 1.849 56 H HN 0.236 nan 8.280 nan 0.000 0.555 57 T N -2.563 112.060 114.554 0.115 0.000 2.881 57 T HA 0.138 4.488 4.350 -0.000 0.000 0.278 57 T C 1.241 175.985 174.700 0.073 0.000 0.982 57 T CA -0.589 61.550 62.100 0.066 0.000 0.989 57 T CB 1.410 70.302 68.868 0.039 0.000 1.058 57 T HN 0.803 nan 8.240 nan 0.000 0.529 58 E N 0.649 120.877 120.200 0.047 0.000 2.058 58 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 58 E C 2.321 178.940 176.600 0.032 0.000 0.997 58 E CA 1.308 57.731 56.400 0.038 0.000 0.801 58 E CB -0.689 29.028 29.700 0.027 0.000 0.746 58 E HN 0.792 nan 8.360 nan 0.000 0.450 59 A N 0.993 123.831 122.820 0.029 0.000 1.892 59 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 59 A C 1.999 179.600 177.584 0.029 0.000 1.188 59 A CA 1.983 54.034 52.037 0.022 0.000 0.631 59 A CB -0.691 18.322 19.000 0.020 0.000 0.822 59 A HN 0.404 nan 8.150 nan 0.000 0.447 60 E N -0.455 119.779 120.200 0.057 0.000 2.031 60 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 60 E C 2.396 179.029 176.600 0.054 0.000 0.994 60 E CA 0.984 57.438 56.400 0.090 0.000 0.800 60 E CB -0.341 29.471 29.700 0.186 0.000 0.752 60 E HN 0.616 nan 8.360 nan 0.000 0.447 61 A N 1.803 124.648 122.820 0.042 0.000 1.892 61 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 61 A C 2.079 179.639 177.584 -0.040 0.000 1.188 61 A CA 2.013 54.050 52.037 -0.000 0.000 0.631 61 A CB -0.520 18.500 19.000 0.034 0.000 0.822 61 A HN 0.119 nan 8.150 nan 0.000 0.447 62 K N -0.416 119.965 120.400 -0.031 0.000 2.032 62 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 62 K C 2.202 178.736 176.600 -0.110 0.000 1.048 62 K CA 1.387 57.634 56.287 -0.066 0.000 0.927 62 K CB -0.408 32.073 32.500 -0.031 0.000 0.712 62 K HN 0.364 nan 8.250 nan 0.000 0.441 63 A N 1.588 124.367 122.820 -0.067 0.000 1.859 63 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 63 A C 2.188 179.698 177.584 -0.124 0.000 1.198 63 A CA 1.829 53.826 52.037 -0.066 0.000 0.629 63 A CB -0.942 18.048 19.000 -0.017 0.000 0.830 63 A HN 0.370 nan 8.150 nan 0.000 0.446 64 L N -0.867 120.285 121.223 -0.119 0.000 2.051 64 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 64 L C 3.091 179.622 176.870 -0.564 0.000 1.076 64 L CA 1.407 56.151 54.840 -0.161 0.000 0.758 64 L CB -0.545 41.524 42.059 0.016 0.000 0.890 64 L HN 0.489 nan 8.230 nan 0.000 0.433 65 A N -0.373 121.932 122.820 -0.858 0.000 1.930 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 65 A C 2.106 179.389 177.584 -0.501 0.000 1.175 65 A CA 1.515 52.836 52.037 -1.195 0.000 0.627 65 A CB -0.401 18.148 19.000 -0.751 0.000 0.815 65 A HN 0.491 nan 8.150 nan 0.000 0.443 66 E N -0.159 119.870 120.200 -0.285 0.000 2.338 66 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 66 E C 1.594 178.127 176.600 -0.112 0.000 1.007 66 E CA 0.778 57.090 56.400 -0.146 0.000 0.849 66 E CB -0.119 29.524 29.700 -0.095 0.000 0.774 66 E HN 0.710 nan 8.360 nan 0.000 0.506 67 E N 0.501 120.620 120.200 -0.135 0.000 2.338 67 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 67 E C 0.141 176.711 176.600 -0.051 0.000 1.007 67 E CA 0.327 56.680 56.400 -0.077 0.000 0.849 67 E CB 0.373 30.033 29.700 -0.067 0.000 0.774 67 E HN -0.002 nan 8.360 nan 0.000 0.506 68 V N 1.827 121.704 119.914 -0.061 0.000 2.612 68 V HA 0.146 4.266 4.120 -0.000 0.000 0.301 68 V C 0.117 176.220 176.094 0.014 0.000 1.046 68 V CA -0.634 61.671 62.300 0.007 0.000 0.946 68 V CB 1.807 33.684 31.823 0.090 0.000 1.003 68 V HN -0.012 nan 8.190 nan 0.000 0.459 69 E N 2.722 122.940 120.200 0.031 0.000 2.156 69 E HA 0.533 4.883 4.350 -0.000 0.000 0.279 69 E C -0.738 175.890 176.600 0.047 0.000 0.965 69 E CA -0.268 56.153 56.400 0.035 0.000 0.789 69 E CB 2.026 31.744 29.700 0.029 0.000 1.098 69 E HN 0.586 nan 8.360 nan 0.000 0.397 70 V N 0.246 120.188 119.914 0.048 0.000 2.864 70 V HA 0.480 4.600 4.120 -0.000 0.000 0.314 70 V C -0.059 176.029 176.094 -0.008 0.000 1.073 70 V CA -1.163 61.161 62.300 0.039 0.000 0.956 70 V CB 1.882 33.743 31.823 0.063 0.000 1.023 70 V HN 0.569 nan 8.190 nan 0.000 0.435 71 Q N 1.534 121.307 119.800 -0.043 0.000 2.259 71 Q HA 0.435 4.775 4.340 -0.000 0.000 0.249 71 Q C -0.977 174.886 176.000 -0.228 0.000 0.914 71 Q CA -0.159 55.566 55.803 -0.131 0.000 0.904 71 Q CB 1.277 29.958 28.738 -0.096 0.000 1.213 71 Q HN 0.987 nan 8.270 nan 0.000 0.428 72 D N 0.787 120.884 120.400 -0.505 0.000 2.752 72 D HA 0.668 5.308 4.640 -0.000 0.000 0.313 72 D C -0.607 175.158 176.300 -0.892 0.000 1.225 72 D CA 0.580 54.210 54.000 -0.616 0.000 0.976 72 D CB 1.926 42.371 40.800 -0.593 0.000 1.443 72 D HN 0.795 nan 8.370 nan 0.000 0.515 73 G N 0.506 108.965 108.800 -0.569 0.000 2.409 73 G HA2 0.021 3.981 3.960 -0.000 0.000 0.421 73 G HA3 0.021 3.981 3.960 -0.000 0.000 0.421 73 G C -2.609 172.256 174.900 -0.059 0.000 1.259 73 G CA -0.448 44.517 45.100 -0.225 0.000 1.011 73 G HN 0.489 nan 8.290 nan 0.000 0.497 74 P HA 0.402 nan 4.420 nan 0.000 0.274 74 P C -0.397 177.009 177.300 0.176 0.000 1.237 74 P CA 0.348 63.492 63.100 0.073 0.000 0.793 74 P CB 0.879 32.609 31.700 0.049 0.000 0.977 75 D N 0.811 121.361 120.400 0.250 0.000 2.430 75 D HA 0.011 4.651 4.640 -0.000 0.000 0.285 75 D C 1.018 177.381 176.300 0.104 0.000 1.210 75 D CA -0.093 54.037 54.000 0.218 0.000 1.080 75 D CB -0.276 40.632 40.800 0.181 0.000 1.134 75 D HN 0.232 nan 8.370 nan 0.000 0.562 76 E N -0.972 119.263 120.200 0.058 0.000 2.110 76 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 76 E C 1.255 177.877 176.600 0.036 0.000 0.988 76 E CA 0.995 57.416 56.400 0.036 0.000 0.804 76 E CB -0.285 29.423 29.700 0.015 0.000 0.745 76 E HN 0.321 nan 8.360 nan 0.000 0.458 77 N N -0.110 118.615 118.700 0.041 0.000 2.461 77 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 77 N C 0.701 176.236 175.510 0.043 0.000 1.134 77 N CA 0.947 54.019 53.050 0.036 0.000 0.878 77 N CB 0.875 39.382 38.487 0.034 0.000 0.972 77 N HN 0.276 nan 8.380 nan 0.000 0.456 78 G N 0.770 109.603 108.800 0.055 0.000 2.160 78 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 78 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 78 G C -0.327 174.607 174.900 0.056 0.000 1.022 78 G CA -0.135 44.995 45.100 0.051 0.000 0.741 78 G HN 0.210 nan 8.290 nan 0.000 0.508 79 E N -0.371 119.879 120.200 0.084 0.000 2.214 79 E HA 0.569 4.919 4.350 -0.000 0.000 0.274 79 E C 0.733 177.408 176.600 0.124 0.000 0.977 79 E CA -0.688 55.767 56.400 0.093 0.000 0.827 79 E CB 1.515 31.276 29.700 0.101 0.000 1.130 79 E HN 0.329 nan 8.360 nan 0.000 0.394 80 L N 3.443 124.702 121.223 0.060 0.000 2.350 80 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 80 L C 0.008 176.904 176.870 0.044 0.000 1.099 80 L CA -0.551 54.270 54.840 -0.032 0.000 0.808 80 L CB 0.096 42.113 42.059 -0.070 0.000 1.149 80 L HN 0.444 nan 8.230 nan 0.000 0.442 81 F N 0.601 120.559 119.950 0.014 0.000 2.664 81 F HA 0.740 5.267 4.527 -0.000 0.000 0.329 81 F C -0.733 175.076 175.800 0.015 0.000 1.090 81 F CA -1.379 56.628 58.000 0.013 0.000 0.978 81 F CB 1.129 40.135 39.000 0.011 0.000 1.378 81 F HN 0.095 nan 8.300 nan 0.000 0.495 82 M N 1.889 121.661 119.600 0.286 0.000 2.528 82 M HA 0.609 5.089 4.480 -0.000 0.000 0.318 82 M C -0.501 175.980 176.300 0.303 0.000 1.195 82 M CA -0.431 54.971 55.300 0.170 0.000 1.000 82 M CB 2.047 34.710 32.600 0.105 0.000 1.615 82 M HN 0.986 nan 8.290 nan 0.000 0.469 83 R N 0.996 121.606 120.500 0.184 0.000 2.734 83 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 83 R C -3.179 173.175 176.300 0.091 0.000 1.021 83 R CA -1.523 54.683 56.100 0.178 0.000 0.893 83 R CB 1.364 31.820 30.300 0.261 0.000 1.244 83 R HN 0.301 nan 8.270 nan 0.000 0.464 84 P HA 0.132 nan 4.420 nan 0.000 0.278 84 P C -0.026 177.284 177.300 0.016 0.000 1.238 84 P CA -0.004 63.110 63.100 0.024 0.000 0.794 84 P CB 1.151 32.855 31.700 0.007 0.000 0.955 85 G N 2.892 111.683 108.800 -0.015 0.000 2.630 85 G HA2 0.175 4.135 3.960 -0.000 0.000 0.236 85 G HA3 0.175 4.135 3.960 -0.000 0.000 0.236 85 G C -0.401 174.473 174.900 -0.044 0.000 1.248 85 G CA -0.354 44.733 45.100 -0.023 0.000 0.844 85 G HN 0.457 nan 8.290 nan 0.000 0.588 86 K N 0.347 120.747 120.400 0.000 0.000 2.328 86 K HA 0.293 4.613 4.320 -0.000 0.000 0.246 86 K C 1.533 178.152 176.600 0.033 0.000 0.955 86 K CA -0.830 55.460 56.287 0.005 0.000 0.817 86 K CB 2.548 35.068 32.500 0.033 0.000 1.208 86 K HN 0.469 nan 8.250 nan 0.000 0.432 87 I N -1.352 119.233 120.570 0.024 0.000 2.530 87 I HA -0.248 3.922 4.170 -0.000 0.000 0.257 87 I C 1.569 177.727 176.117 0.068 0.000 1.179 87 I CA 1.597 62.945 61.300 0.080 0.000 1.440 87 I CB -0.397 37.632 38.000 0.047 0.000 1.087 87 I HN 0.466 nan 8.210 nan 0.000 0.440 88 S N -0.505 115.213 115.700 0.029 0.000 2.607 88 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 88 S C 0.511 175.080 174.600 -0.051 0.000 0.969 88 S CA -0.217 57.966 58.200 -0.027 0.000 0.927 88 S CB -0.642 62.566 63.200 0.013 0.000 0.772 88 S HN 0.421 nan 8.310 nan 0.000 0.533 89 D N 1.207 121.649 120.400 0.070 0.000 2.304 89 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 89 D C -0.543 175.767 176.300 0.015 0.000 1.089 89 D CA -0.104 53.986 54.000 0.150 0.000 0.910 89 D CB 0.538 41.505 40.800 0.278 0.000 1.199 89 D HN 0.232 nan 8.370 nan 0.000 0.426 90 Y N 0.327 120.646 120.300 0.031 0.000 2.326 90 Y HA 0.187 4.737 4.550 -0.000 0.000 0.324 90 Y C 0.826 176.716 175.900 -0.016 0.000 1.291 90 Y CA -0.755 57.251 58.100 -0.157 0.000 1.348 90 Y CB 0.410 38.757 38.460 -0.187 0.000 1.294 90 Y HN 0.182 nan 8.280 nan 0.000 0.525 91 F N 2.142 122.026 119.950 -0.111 0.000 2.629 91 F HA 0.102 4.629 4.527 -0.000 0.000 0.377 91 F C -1.764 174.093 175.800 0.096 0.000 1.101 91 F CA -2.913 55.034 58.000 -0.088 0.000 1.301 91 F CB -0.886 38.111 39.000 -0.004 0.000 1.062 91 F HN 0.219 nan 8.300 nan 0.000 0.583 92 P HA 0.036 nan 4.420 nan 0.000 0.265 92 P C -0.630 176.762 177.300 0.153 0.000 1.193 92 P CA -0.045 63.181 63.100 0.210 0.000 0.765 92 P CB 0.399 32.204 31.700 0.176 0.000 0.823 93 K N 4.746 125.205 120.400 0.098 0.000 2.249 93 K HA 0.179 4.499 4.320 -0.000 0.000 0.280 93 K C -1.643 174.936 176.600 -0.036 0.000 1.033 93 K CA -1.318 55.009 56.287 0.066 0.000 0.946 93 K CB 0.267 32.809 32.500 0.068 0.000 1.005 93 K HN 0.303 nan 8.250 nan 0.000 0.469 94 P HA -0.078 nan 4.420 nan 0.000 0.221 94 P C -0.814 176.072 177.300 -0.690 0.000 1.150 94 P CA 1.119 63.912 63.100 -0.511 0.000 0.800 94 P CB 0.230 31.473 31.700 -0.761 0.000 0.787 95 Y N -3.404 116.913 120.300 0.029 0.000 2.576 95 Y HA 0.370 4.920 4.550 -0.000 0.000 0.346 95 Y C -1.725 174.188 175.900 0.022 0.000 1.018 95 Y CA -2.502 55.609 58.100 0.019 0.000 1.050 95 Y CB 0.231 38.700 38.460 0.014 0.000 1.280 95 Y HN -0.308 nan 8.280 nan 0.000 0.474 96 P HA -0.005 nan 4.420 nan 0.000 0.225 96 P C -1.083 176.269 177.300 0.086 0.000 1.156 96 P CA 1.071 64.230 63.100 0.098 0.000 0.787 96 P CB 0.256 32.000 31.700 0.074 0.000 0.802 97 N N -4.938 113.824 118.700 0.104 0.000 3.043 97 N HA 0.129 4.869 4.740 -0.000 0.000 0.243 97 N C -2.702 172.836 175.510 0.046 0.000 1.347 97 N CA -1.585 51.504 53.050 0.065 0.000 0.896 97 N CB -0.020 38.489 38.487 0.037 0.000 1.501 97 N HN -0.346 nan 8.380 nan 0.000 0.504 98 P HA -0.195 nan 4.420 nan 0.000 0.217 98 P C 0.449 177.715 177.300 -0.057 0.000 1.148 98 P CA 1.512 64.607 63.100 -0.008 0.000 0.828 98 P CB 0.321 32.030 31.700 0.015 0.000 0.783 99 E N 0.641 120.822 120.200 -0.032 0.000 2.049 99 E HA -0.159 4.190 4.350 -0.000 0.000 0.198 99 E C 2.383 178.936 176.600 -0.079 0.000 1.007 99 E CA 1.930 58.304 56.400 -0.042 0.000 0.809 99 E CB -1.330 28.360 29.700 -0.017 0.000 0.749 99 E HN 0.244 nan 8.360 nan 0.000 0.450 100 A N 0.856 123.634 122.820 -0.070 0.000 1.902 100 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 100 A C 2.371 179.754 177.584 -0.335 0.000 1.181 100 A CA 2.050 54.032 52.037 -0.091 0.000 0.623 100 A CB -0.978 18.041 19.000 0.032 0.000 0.818 100 A HN 0.289 nan 8.150 nan 0.000 0.443 101 A N -0.024 122.472 122.820 -0.541 0.000 1.859 101 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 101 A C 2.256 179.474 177.584 -0.610 0.000 1.198 101 A CA 1.818 53.169 52.037 -1.143 0.000 0.629 101 A CB -0.593 18.042 19.000 -0.608 0.000 0.830 101 A HN 0.557 nan 8.150 nan 0.000 0.446 102 R N -0.731 119.590 120.500 -0.299 0.000 2.083 102 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 102 R C 2.454 178.664 176.300 -0.151 0.000 1.137 102 R CA 1.315 57.315 56.100 -0.168 0.000 0.951 102 R CB -0.593 29.654 30.300 -0.090 0.000 0.851 102 R HN 0.531 nan 8.270 nan 0.000 0.434 103 A N 0.905 123.637 122.820 -0.147 0.000 2.032 103 A HA -0.128 4.192 4.320 -0.000 0.000 0.221 103 A C 1.972 179.501 177.584 -0.091 0.000 1.165 103 A CA 1.838 53.818 52.037 -0.094 0.000 0.645 103 A CB -0.341 18.616 19.000 -0.072 0.000 0.807 103 A HN 0.423 nan 8.150 nan 0.000 0.453 104 A N -1.462 121.262 122.820 -0.160 0.000 2.465 104 A HA 0.321 4.641 4.320 -0.000 0.000 0.255 104 A C 0.574 178.115 177.584 -0.071 0.000 1.274 104 A CA -0.153 51.834 52.037 -0.082 0.000 0.920 104 A CB 0.029 19.020 19.000 -0.014 0.000 1.033 104 A HN 0.406 nan 8.150 nan 0.000 0.516 105 N N 1.217 119.860 118.700 -0.095 0.000 2.545 105 N HA 0.034 4.774 4.740 -0.000 0.000 0.283 105 N C -0.931 174.559 175.510 -0.034 0.000 1.596 105 N CA -0.269 52.746 53.050 -0.059 0.000 0.862 105 N CB 0.349 38.785 38.487 -0.086 0.000 1.422 105 N HN 0.294 nan 8.380 nan 0.000 0.489 106 N N 0.859 119.545 118.700 -0.024 0.000 2.740 106 N HA -0.202 4.538 4.740 -0.000 0.000 0.248 106 N C 0.998 176.504 175.510 -0.006 0.000 1.062 106 N CA 1.259 54.305 53.050 -0.006 0.000 0.704 106 N CB -1.368 37.128 38.487 0.015 0.000 0.968 106 N HN 0.660 nan 8.380 nan 0.000 0.547 107 G N -2.069 106.718 108.800 -0.023 0.000 2.184 107 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.264 107 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.264 107 G C 0.236 175.130 174.900 -0.009 0.000 0.975 107 G CA 0.980 46.071 45.100 -0.015 0.000 0.642 107 G HN 1.205 nan 8.290 nan 0.000 0.536 108 A N -0.362 122.450 122.820 -0.013 0.000 2.310 108 A HA 0.802 5.122 4.320 -0.000 0.000 0.299 108 A C -0.203 177.368 177.584 -0.022 0.000 1.147 108 A CA -0.314 51.724 52.037 0.002 0.000 0.818 108 A CB 1.312 20.318 19.000 0.010 0.000 1.096 108 A HN 1.355 nan 8.150 nan 0.000 0.495 109 L N 4.555 125.787 121.223 0.014 0.000 2.277 109 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 109 L C -2.194 174.720 176.870 0.074 0.000 1.028 109 L CA -2.032 52.818 54.840 0.015 0.000 0.835 109 L CB 1.143 43.222 42.059 0.034 0.000 1.215 109 L HN 0.460 nan 8.230 nan 0.000 0.425 110 P HA 0.250 nan 4.420 nan 0.000 0.276 110 P C -2.686 174.800 177.300 0.310 0.000 1.264 110 P CA -1.066 62.119 63.100 0.141 0.000 0.769 110 P CB 0.176 31.723 31.700 -0.256 0.000 0.840 111 P HA 0.017 nan 4.420 nan 0.000 0.272 111 P C -0.059 177.430 177.300 0.315 0.000 1.230 111 P CA 0.015 63.280 63.100 0.276 0.000 0.788 111 P CB 0.979 32.799 31.700 0.201 0.000 0.949 112 D N 1.223 121.759 120.400 0.226 0.000 2.399 112 D HA 0.021 4.661 4.640 -0.000 0.000 0.241 112 D C 0.616 176.985 176.300 0.115 0.000 1.133 112 D CA -0.028 54.093 54.000 0.202 0.000 0.890 112 D CB 0.691 41.604 40.800 0.189 0.000 1.201 112 D HN 0.288 nan 8.370 nan 0.000 0.432 113 L N 2.578 123.834 121.223 0.055 0.000 2.728 113 L HA 0.022 4.362 4.340 -0.000 0.000 0.238 113 L C 2.283 179.070 176.870 -0.138 0.000 1.143 113 L CA -0.257 54.551 54.840 -0.053 0.000 0.937 113 L CB 0.158 42.161 42.059 -0.094 0.000 1.225 113 L HN 0.285 nan 8.230 nan 0.000 0.507 114 S N -0.099 115.511 115.700 -0.150 0.000 2.387 114 S HA -0.167 4.303 4.470 -0.000 0.000 0.230 114 S C 1.038 175.273 174.600 -0.608 0.000 1.035 114 S CA 1.623 59.584 58.200 -0.398 0.000 1.014 114 S CB -0.192 62.798 63.200 -0.348 0.000 0.836 114 S HN 0.494 nan 8.310 nan 0.000 0.466 115 Y N -0.795 119.419 120.300 -0.143 0.000 2.719 115 Y HA 0.409 4.959 4.550 -0.000 0.000 0.251 115 Y C 1.262 177.089 175.900 -0.121 0.000 1.159 115 Y CA -0.699 57.300 58.100 -0.169 0.000 1.166 115 Y CB 0.103 38.443 38.460 -0.200 0.000 1.219 115 Y HN 0.093 nan 8.280 nan 0.000 0.551 116 I N 0.615 121.187 120.570 0.003 0.000 2.208 116 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 116 I C 2.343 178.469 176.117 0.015 0.000 1.097 116 I CA 1.716 63.026 61.300 0.017 0.000 1.363 116 I CB -0.296 37.704 38.000 -0.000 0.000 1.051 116 I HN 0.194 nan 8.210 nan 0.000 0.413 117 V N -1.119 118.781 119.914 -0.023 0.000 2.759 117 V HA -0.125 3.995 4.120 -0.000 0.000 0.256 117 V C 1.879 177.955 176.094 -0.031 0.000 1.080 117 V CA 2.041 64.326 62.300 -0.024 0.000 1.101 117 V CB -1.175 30.596 31.823 -0.088 0.000 0.698 117 V HN 0.404 nan 8.190 nan 0.000 0.477 118 N N 0.827 119.508 118.700 -0.031 0.000 2.356 118 N HA 0.313 5.053 4.740 -0.000 0.000 0.178 118 N C 1.529 176.982 175.510 -0.095 0.000 1.075 118 N CA 1.126 54.141 53.050 -0.059 0.000 0.889 118 N CB 0.305 38.766 38.487 -0.044 0.000 0.999 118 N HN 0.617 nan 8.380 nan 0.000 0.464 119 A N 0.041 122.824 122.820 -0.062 0.000 2.275 119 A HA 0.207 4.527 4.320 -0.000 0.000 0.212 119 A C 0.357 177.871 177.584 -0.117 0.000 1.201 119 A CA 0.299 52.284 52.037 -0.087 0.000 0.843 119 A CB 0.252 19.236 19.000 -0.027 0.000 0.873 119 A HN -0.093 nan 8.150 nan 0.000 0.492 120 R N -0.039 120.390 120.500 -0.119 0.000 2.575 120 R HA 0.336 4.676 4.340 -0.000 0.000 0.293 120 R C -1.497 174.689 176.300 -0.190 0.000 0.983 120 R CA -0.628 55.372 56.100 -0.166 0.000 0.887 120 R CB 0.615 30.880 30.300 -0.059 0.000 1.184 120 R HN 0.462 nan 8.270 nan 0.000 0.445 121 H N -0.091 118.853 119.070 -0.209 0.000 2.886 121 H HA 0.224 4.780 4.556 -0.000 0.000 0.329 121 H C 1.403 176.653 175.328 -0.130 0.000 1.044 121 H CA 2.122 58.070 56.048 -0.165 0.000 1.456 121 H CB 0.686 30.324 29.762 -0.207 0.000 1.464 121 H HN 0.941 nan 8.280 nan 0.000 0.573 122 G N 1.760 110.619 108.800 0.098 0.000 2.232 122 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 122 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 122 G C 1.002 176.007 174.900 0.176 0.000 0.996 122 G CA 0.197 45.393 45.100 0.161 0.000 0.626 122 G HN 1.287 nan 8.290 nan 0.000 0.509 123 G N 1.315 110.183 108.800 0.114 0.000 2.652 123 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.318 123 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.318 123 G C 1.238 176.185 174.900 0.080 0.000 1.295 123 G CA 1.897 47.035 45.100 0.062 0.000 0.999 123 G HN 1.644 nan 8.290 nan 0.000 0.548 124 E N 0.623 120.765 120.200 -0.097 0.000 2.204 124 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 124 E C 1.730 178.433 176.600 0.171 0.000 0.990 124 E CA 1.864 58.148 56.400 -0.192 0.000 0.821 124 E CB -0.441 28.708 29.700 -0.919 0.000 0.750 124 E HN 0.553 nan 8.360 nan 0.000 0.477 125 D N 0.465 121.061 120.400 0.327 0.000 2.149 125 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 125 D C 1.731 178.265 176.300 0.389 0.000 0.990 125 D CA 1.096 55.433 54.000 0.562 0.000 0.839 125 D CB -0.424 40.697 40.800 0.535 0.000 0.948 125 D HN 0.346 nan 8.370 nan 0.000 0.460 126 Y N 0.854 121.264 120.300 0.184 0.000 2.286 126 Y HA -0.079 4.471 4.550 -0.000 0.000 0.293 126 Y C 2.017 177.969 175.900 0.087 0.000 1.124 126 Y CA 0.791 58.959 58.100 0.113 0.000 1.178 126 Y CB -0.171 38.355 38.460 0.110 0.000 1.010 126 Y HN -0.215 nan 8.280 nan 0.000 0.536 127 V N 0.054 119.943 119.914 -0.040 0.000 2.453 127 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 127 V C 2.119 178.160 176.094 -0.089 0.000 1.048 127 V CA 1.928 64.145 62.300 -0.139 0.000 1.049 127 V CB -0.960 30.878 31.823 0.026 0.000 0.672 127 V HN 0.474 nan 8.190 nan 0.000 0.457 128 F N 1.166 121.060 119.950 -0.093 0.000 2.113 128 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 128 F C 2.601 178.259 175.800 -0.237 0.000 1.103 128 F CA 1.845 59.769 58.000 -0.126 0.000 1.248 128 F CB -0.232 38.669 39.000 -0.165 0.000 0.999 128 F HN 0.048 nan 8.300 nan 0.000 0.475 129 S N 0.527 116.121 115.700 -0.177 0.000 2.399 129 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 129 S C 1.890 176.187 174.600 -0.505 0.000 1.022 129 S CA 1.337 59.250 58.200 -0.479 0.000 0.983 129 S CB -0.567 62.047 63.200 -0.976 0.000 0.803 129 S HN 0.398 nan 8.310 nan 0.000 0.480 130 L N 1.394 122.339 121.223 -0.462 0.000 2.072 130 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 130 L C 1.914 178.623 176.870 -0.269 0.000 1.079 130 L CA 1.418 56.047 54.840 -0.353 0.000 0.752 130 L CB -0.339 41.427 42.059 -0.489 0.000 0.906 130 L HN 0.256 nan 8.230 nan 0.000 0.436 131 L N -0.867 120.225 121.223 -0.218 0.000 2.093 131 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 131 L C 2.164 179.001 176.870 -0.055 0.000 1.085 131 L CA 1.729 56.521 54.840 -0.081 0.000 0.755 131 L CB -0.886 41.087 42.059 -0.144 0.000 0.904 131 L HN 0.517 nan 8.230 nan 0.000 0.435 132 T N -4.899 109.512 114.554 -0.239 0.000 3.069 132 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 132 T C 1.348 176.057 174.700 0.016 0.000 1.053 132 T CA 0.408 62.413 62.100 -0.158 0.000 0.964 132 T CB 0.356 68.994 68.868 -0.383 0.000 1.005 132 T HN 0.254 nan 8.240 nan 0.000 0.532 133 G N 0.151 108.973 108.800 0.036 0.000 3.523 133 G HA2 0.325 4.285 3.960 -0.000 0.000 0.270 133 G HA3 0.325 4.285 3.960 -0.000 0.000 0.270 133 G C -0.399 174.583 174.900 0.137 0.000 1.134 133 G CA -0.603 44.600 45.100 0.172 0.000 0.825 133 G HN 0.480 nan 8.290 nan 0.000 0.534 134 Y N 0.288 120.656 120.300 0.114 0.000 2.397 134 Y HA 0.398 4.948 4.550 -0.000 0.000 0.335 134 Y C 1.169 177.163 175.900 0.158 0.000 1.213 134 Y CA -0.423 57.754 58.100 0.128 0.000 1.391 134 Y CB 0.787 39.305 38.460 0.096 0.000 1.293 134 Y HN 0.356 nan 8.280 nan 0.000 0.557 135 C N -0.164 119.365 119.300 0.381 0.000 3.259 135 C HA 0.417 4.877 4.460 -0.000 0.000 0.344 135 C C -1.437 173.727 174.990 0.291 0.000 1.401 135 C CA -1.342 57.847 59.018 0.284 0.000 1.219 135 C CB 1.164 29.042 27.740 0.230 0.000 1.521 135 C HN 0.707 nan 8.230 nan 0.000 0.455 136 D N 3.019 123.489 120.400 0.117 0.000 2.341 136 D HA 0.418 5.058 4.640 -0.000 0.000 0.245 136 D C -2.091 174.033 176.300 -0.293 0.000 1.106 136 D CA -0.188 53.807 54.000 -0.007 0.000 0.905 136 D CB 0.938 41.722 40.800 -0.026 0.000 1.202 136 D HN 0.590 nan 8.370 nan 0.000 0.426 137 P HA 0.104 nan 4.420 nan 0.000 0.269 137 P C -2.342 174.647 177.300 -0.518 0.000 1.209 137 P CA -0.860 61.665 63.100 -0.957 0.000 0.776 137 P CB -0.170 31.237 31.700 -0.488 0.000 0.876 138 P HA 0.129 nan 4.420 nan 0.000 0.274 138 P C -0.395 176.820 177.300 -0.143 0.000 1.246 138 P CA -0.343 62.626 63.100 -0.218 0.000 0.795 138 P CB 0.421 32.034 31.700 -0.145 0.000 1.006 139 A N 0.529 123.297 122.820 -0.087 0.000 2.567 139 A HA 0.381 4.701 4.320 -0.000 0.000 0.240 139 A C 1.443 179.001 177.584 -0.044 0.000 1.053 139 A CA 0.860 52.862 52.037 -0.058 0.000 0.755 139 A CB -1.557 17.420 19.000 -0.039 0.000 0.978 139 A HN 0.955 nan 8.150 nan 0.000 0.507 140 G N 0.765 109.544 108.800 -0.035 0.000 2.175 140 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.244 140 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.244 140 G C 0.082 174.974 174.900 -0.012 0.000 0.982 140 G CA 0.124 45.212 45.100 -0.019 0.000 0.641 140 G HN 1.545 nan 8.290 nan 0.000 0.527 141 V N 1.575 121.472 119.914 -0.028 0.000 2.409 141 V HA 0.669 4.789 4.120 -0.000 0.000 0.291 141 V C 0.400 176.489 176.094 -0.008 0.000 1.020 141 V CA -0.300 61.996 62.300 -0.006 0.000 0.848 141 V CB 1.736 33.553 31.823 -0.010 0.000 0.990 141 V HN 1.122 nan 8.190 nan 0.000 0.430 142 V N 3.883 123.812 119.914 0.025 0.000 2.448 142 V HA 0.714 4.834 4.120 -0.000 0.000 0.295 142 V C -0.367 175.765 176.094 0.063 0.000 1.025 142 V CA -0.687 61.630 62.300 0.027 0.000 0.859 142 V CB 1.641 33.474 31.823 0.016 0.000 0.988 142 V HN 0.442 nan 8.190 nan 0.000 0.431 143 V N 6.592 126.550 119.914 0.074 0.000 2.461 143 V HA 0.412 4.532 4.120 -0.000 0.000 0.275 143 V C 0.944 177.070 176.094 0.053 0.000 1.047 143 V CA -0.469 61.891 62.300 0.098 0.000 0.955 143 V CB 0.990 32.892 31.823 0.131 0.000 0.988 143 V HN 1.186 nan 8.190 nan 0.000 0.471 144 R N 3.494 124.027 120.500 0.056 0.000 2.738 144 R HA 0.187 4.527 4.340 -0.000 0.000 0.268 144 R C 0.247 176.558 176.300 0.018 0.000 1.062 144 R CA -0.459 55.662 56.100 0.035 0.000 1.158 144 R CB 0.756 31.082 30.300 0.042 0.000 1.046 144 R HN 0.768 nan 8.270 nan 0.000 0.493 145 E N 0.552 120.755 120.200 0.006 0.000 2.480 145 E HA 0.074 4.424 4.350 -0.000 0.000 0.258 145 E C 0.469 177.068 176.600 -0.000 0.000 0.984 145 E CA 1.227 57.620 56.400 -0.011 0.000 0.930 145 E CB 0.097 29.793 29.700 -0.007 0.000 0.936 145 E HN 0.833 nan 8.360 nan 0.000 0.466 146 G N 3.801 112.589 108.800 -0.020 0.000 2.284 146 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 146 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 146 G C 0.101 175.060 174.900 0.097 0.000 1.009 146 G CA 0.016 45.136 45.100 0.033 0.000 0.625 146 G HN 0.474 nan 8.290 nan 0.000 0.501 147 L N 1.274 122.536 121.223 0.065 0.000 2.416 147 L HA 0.664 5.004 4.340 -0.000 0.000 0.262 147 L C 0.439 177.367 176.870 0.097 0.000 1.093 147 L CA -1.045 53.894 54.840 0.165 0.000 0.801 147 L CB 1.128 43.258 42.059 0.118 0.000 1.191 147 L HN 0.202 nan 8.230 nan 0.000 0.459 148 H N -0.197 118.928 119.070 0.091 0.000 2.717 148 H HA 0.192 4.748 4.556 -0.000 0.000 0.366 148 H C -1.442 174.008 175.328 0.203 0.000 1.132 148 H CA -0.686 55.461 56.048 0.165 0.000 1.180 148 H CB 2.373 32.249 29.762 0.191 0.000 1.678 148 H HN 0.424 nan 8.280 nan 0.000 0.537 149 Y N 2.912 123.358 120.300 0.243 0.000 2.442 149 Y HA 0.050 4.600 4.550 -0.000 0.000 0.330 149 Y C -0.103 175.903 175.900 0.176 0.000 1.129 149 Y CA 0.270 58.477 58.100 0.177 0.000 1.365 149 Y CB 0.356 38.888 38.460 0.119 0.000 1.233 149 Y HN 0.553 nan 8.280 nan 0.000 0.529 150 N N 8.163 126.493 118.700 -0.617 0.000 2.572 150 N HA 0.194 4.934 4.740 -0.000 0.000 0.287 150 N C -2.507 172.651 175.510 -0.586 0.000 1.136 150 N CA -1.628 51.130 53.050 -0.487 0.000 0.900 150 N CB 2.395 40.584 38.487 -0.497 0.000 1.484 150 N HN 0.328 nan 8.380 nan 0.000 0.526 151 P HA -0.090 nan 4.420 nan 0.000 0.220 151 P C 0.777 177.903 177.300 -0.291 0.000 1.148 151 P CA 1.050 63.933 63.100 -0.362 0.000 0.803 151 P CB 0.264 31.828 31.700 -0.226 0.000 0.782 152 Y N -1.284 119.010 120.300 -0.009 0.000 2.395 152 Y HA 0.114 4.664 4.550 -0.000 0.000 0.293 152 Y C 1.446 177.507 175.900 0.269 0.000 1.123 152 Y CA 0.042 58.218 58.100 0.127 0.000 1.227 152 Y CB -0.826 37.676 38.460 0.070 0.000 1.012 152 Y HN -0.149 nan 8.280 nan 0.000 0.552 153 F N 4.401 124.427 119.950 0.127 0.000 2.456 153 F HA 0.305 4.832 4.527 -0.000 0.000 0.358 153 F C -2.129 173.723 175.800 0.086 0.000 1.095 153 F CA -3.764 54.328 58.000 0.154 0.000 1.216 153 F CB 0.425 39.446 39.000 0.035 0.000 1.125 153 F HN -0.184 nan 8.300 nan 0.000 0.549 154 P HA 0.133 nan 4.420 nan 0.000 0.265 154 P C 0.479 177.625 177.300 -0.258 0.000 1.193 154 P CA 1.218 64.115 63.100 -0.338 0.000 0.765 154 P CB 0.866 32.332 31.700 -0.390 0.000 0.823 155 G N 3.064 111.826 108.800 -0.064 0.000 2.284 155 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.247 155 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.247 155 G C 0.662 175.618 174.900 0.093 0.000 1.012 155 G CA 0.634 45.755 45.100 0.034 0.000 0.618 155 G HN 0.463 nan 8.290 nan 0.000 0.521 156 Q N -2.331 117.527 119.800 0.096 0.000 2.282 156 Q HA -0.172 4.168 4.340 -0.000 0.000 0.182 156 Q C 0.862 176.840 176.000 -0.036 0.000 0.609 156 Q CA 2.430 58.195 55.803 -0.062 0.000 1.397 156 Q CB -2.058 26.548 28.738 -0.221 0.000 1.458 156 Q HN 2.269 nan 8.270 nan 0.000 0.852 157 A N 0.450 123.387 122.820 0.196 0.000 2.316 157 A HA 0.680 5.000 4.320 -0.000 0.000 0.324 157 A C -0.410 177.246 177.584 0.119 0.000 1.375 157 A CA -0.441 51.694 52.037 0.163 0.000 0.882 157 A CB 0.429 19.534 19.000 0.174 0.000 1.152 157 A HN 0.330 nan 8.150 nan 0.000 0.512 158 I N 1.994 122.498 120.570 -0.110 0.000 2.566 158 I HA 0.505 4.675 4.170 -0.000 0.000 0.303 158 I C 1.252 177.284 176.117 -0.143 0.000 0.983 158 I CA -0.332 60.656 61.300 -0.520 0.000 1.235 158 I CB 1.989 39.488 38.000 -0.834 0.000 1.386 158 I HN 0.581 nan 8.210 nan 0.000 0.494 159 G N 6.232 114.934 108.800 -0.164 0.000 2.985 159 G HA2 0.071 4.031 3.960 -0.000 0.000 0.209 159 G HA3 0.071 4.031 3.960 -0.000 0.000 0.209 159 G C 0.374 175.233 174.900 -0.069 0.000 1.165 159 G CA -0.240 44.848 45.100 -0.021 0.000 0.776 159 G HN 0.520 nan 8.290 nan 0.000 0.541 160 M N 1.958 121.478 119.600 -0.135 0.000 2.129 160 M HA 0.700 5.180 4.480 -0.000 0.000 0.348 160 M C 0.085 176.184 176.300 -0.336 0.000 1.116 160 M CA -0.679 54.536 55.300 -0.142 0.000 1.022 160 M CB 1.379 33.967 32.600 -0.020 0.000 1.599 160 M HN 0.025 nan 8.290 nan 0.000 0.449 161 A N 6.518 129.009 122.820 -0.549 0.000 2.407 161 A HA 0.515 4.835 4.320 -0.000 0.000 0.248 161 A C -2.473 174.762 177.584 -0.580 0.000 1.082 161 A CA -1.283 50.233 52.037 -0.869 0.000 0.785 161 A CB -0.633 18.060 19.000 -0.512 0.000 1.020 161 A HN 0.641 nan 8.150 nan 0.000 0.489 162 P HA -0.025 nan 4.420 nan 0.000 0.253 162 P C -1.651 175.503 177.300 -0.244 0.000 1.159 162 P CA -0.338 62.315 63.100 -0.745 0.000 0.779 162 P CB 0.212 31.505 31.700 -0.678 0.000 0.745 163 P HA -0.035 nan 4.420 nan 0.000 0.220 163 P C 0.403 177.647 177.300 -0.093 0.000 1.152 163 P CA 1.211 64.275 63.100 -0.061 0.000 0.812 163 P CB 0.278 31.972 31.700 -0.009 0.000 0.792 164 I N -2.668 117.847 120.570 -0.091 0.000 2.689 164 I HA 0.650 4.820 4.170 -0.000 0.000 0.299 164 I C -1.024 175.037 176.117 -0.093 0.000 1.059 164 I CA -1.689 59.486 61.300 -0.207 0.000 1.055 164 I CB 2.146 40.047 38.000 -0.165 0.000 1.243 164 I HN -0.165 nan 8.210 nan 0.000 0.425 165 Y N 1.396 121.656 120.300 -0.067 0.000 2.625 165 Y HA 0.534 5.084 4.550 -0.000 0.000 0.338 165 Y C -0.589 175.278 175.900 -0.055 0.000 1.123 165 Y CA -1.523 56.544 58.100 -0.056 0.000 1.046 165 Y CB 0.273 38.699 38.460 -0.057 0.000 1.299 165 Y HN 0.486 nan 8.280 nan 0.000 0.464 166 N N 1.863 120.658 118.700 0.157 0.000 2.294 166 N HA -0.074 4.666 4.740 -0.000 0.000 0.248 166 N C -0.021 175.527 175.510 0.062 0.000 1.242 166 N CA 1.465 54.558 53.050 0.072 0.000 0.848 166 N CB 0.052 38.586 38.487 0.078 0.000 1.084 166 N HN 0.941 nan 8.380 nan 0.000 0.457 167 E N -0.408 119.769 120.200 -0.039 0.000 2.735 167 E HA -0.279 4.071 4.350 -0.000 0.000 0.261 167 E C 0.813 177.351 176.600 -0.104 0.000 1.137 167 E CA 0.196 56.555 56.400 -0.068 0.000 0.754 167 E CB -1.292 28.405 29.700 -0.006 0.000 1.352 167 E HN 0.616 nan 8.360 nan 0.000 0.430 168 I N 0.446 120.857 120.570 -0.266 0.000 3.010 168 I HA -0.053 4.117 4.170 -0.000 0.000 0.271 168 I C 0.836 176.778 176.117 -0.293 0.000 1.293 168 I CA 0.845 61.880 61.300 -0.443 0.000 1.452 168 I CB 0.125 37.483 38.000 -1.071 0.000 1.082 168 I HN 0.285 nan 8.210 nan 0.000 0.484 169 L N -1.977 119.082 121.223 -0.274 0.000 2.892 169 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 169 L C -1.848 174.857 176.870 -0.275 0.000 1.058 169 L CA -0.937 53.748 54.840 -0.259 0.000 0.923 169 L CB 1.688 43.562 42.059 -0.308 0.000 1.518 169 L HN -0.188 nan 8.230 nan 0.000 0.402 170 E N 1.225 121.291 120.200 -0.223 0.000 2.235 170 E HA 0.339 4.689 4.350 -0.000 0.000 0.252 170 E C -1.763 174.774 176.600 -0.105 0.000 0.886 170 E CA -0.511 55.788 56.400 -0.168 0.000 0.767 170 E CB 1.647 31.302 29.700 -0.076 0.000 1.205 170 E HN 0.474 nan 8.360 nan 0.000 0.421 171 Y N 2.012 122.290 120.300 -0.036 0.000 2.729 171 Y HA -0.088 4.462 4.550 -0.000 0.000 0.331 171 Y C 1.250 177.137 175.900 -0.023 0.000 1.208 171 Y CA -0.257 57.824 58.100 -0.031 0.000 1.521 171 Y CB 0.273 38.719 38.460 -0.022 0.000 1.233 171 Y HN 0.610 nan 8.280 nan 0.000 0.539 172 D N -0.553 119.936 120.400 0.147 0.000 2.392 172 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 172 D C 0.693 177.026 176.300 0.056 0.000 1.003 172 D CA 0.721 54.766 54.000 0.074 0.000 0.917 172 D CB -0.066 40.764 40.800 0.049 0.000 0.890 172 D HN 0.607 nan 8.370 nan 0.000 0.532 173 D N -0.704 119.737 120.400 0.067 0.000 2.363 173 D HA 0.113 4.753 4.640 -0.000 0.000 0.214 173 D C 1.653 177.974 176.300 0.035 0.000 1.093 173 D CA 0.236 54.248 54.000 0.020 0.000 0.837 173 D CB -0.159 40.621 40.800 -0.034 0.000 0.948 173 D HN 0.240 nan 8.370 nan 0.000 0.507 174 G N 0.370 109.215 108.800 0.075 0.000 2.184 174 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 174 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 174 G C 0.458 175.414 174.900 0.094 0.000 0.975 174 G CA 0.499 45.642 45.100 0.071 0.000 0.642 174 G HN 0.447 nan 8.290 nan 0.000 0.536 175 T N 2.667 117.298 114.554 0.127 0.000 2.928 175 T HA 0.408 4.758 4.350 -0.000 0.000 0.305 175 T C -1.995 172.846 174.700 0.235 0.000 1.035 175 T CA -0.078 62.106 62.100 0.141 0.000 1.145 175 T CB 1.132 70.018 68.868 0.031 0.000 0.963 175 T HN 0.068 nan 8.240 nan 0.000 0.545 176 P HA 0.183 nan 4.420 nan 0.000 0.263 176 P C -0.462 176.921 177.300 0.139 0.000 1.247 176 P CA -0.165 63.004 63.100 0.114 0.000 0.876 176 P CB 0.031 31.777 31.700 0.078 0.000 0.928 177 A N 3.625 126.482 122.820 0.062 0.000 3.076 177 A HA 0.180 4.500 4.320 -0.000 0.000 0.269 177 A C 0.891 178.457 177.584 -0.030 0.000 1.916 177 A CA 0.060 52.057 52.037 -0.067 0.000 1.492 177 A CB -1.228 17.591 19.000 -0.301 0.000 1.000 177 A HN 0.492 nan 8.150 nan 0.000 0.615 178 T N -1.584 112.998 114.554 0.047 0.000 2.913 178 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 178 T C 1.271 175.992 174.700 0.036 0.000 1.008 178 T CA -0.423 61.702 62.100 0.042 0.000 1.067 178 T CB 1.035 69.942 68.868 0.065 0.000 0.996 178 T HN 0.434 nan 8.240 nan 0.000 0.513 179 M N 1.824 121.438 119.600 0.023 0.000 2.110 179 M HA -0.221 4.259 4.480 -0.000 0.000 0.257 179 M C 2.413 178.719 176.300 0.011 0.000 1.071 179 M CA 2.791 58.093 55.300 0.002 0.000 1.096 179 M CB -0.633 31.975 32.600 0.015 0.000 1.300 179 M HN 0.938 nan 8.290 nan 0.000 0.411 180 S N -0.559 115.167 115.700 0.044 0.000 2.382 180 S HA -0.245 4.225 4.470 -0.000 0.000 0.228 180 S C 1.713 176.450 174.600 0.228 0.000 1.027 180 S CA 1.483 59.747 58.200 0.106 0.000 0.991 180 S CB -0.636 62.678 63.200 0.189 0.000 0.823 180 S HN 0.659 nan 8.310 nan 0.000 0.469 181 Q N 1.608 121.513 119.800 0.175 0.000 2.084 181 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 181 Q C 1.896 178.048 176.000 0.253 0.000 0.978 181 Q CA 1.930 57.853 55.803 0.200 0.000 0.844 181 Q CB -0.708 28.147 28.738 0.195 0.000 0.898 181 Q HN 0.735 nan 8.270 nan 0.000 0.426 182 I N 0.069 120.767 120.570 0.213 0.000 2.202 182 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 182 I C 2.249 178.486 176.117 0.200 0.000 1.091 182 I CA 0.970 62.395 61.300 0.208 0.000 1.368 182 I CB -0.585 37.431 38.000 0.026 0.000 1.058 182 I HN 0.340 nan 8.210 nan 0.000 0.410 183 A N 0.783 123.697 122.820 0.156 0.000 1.883 183 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 183 A C 2.408 180.272 177.584 0.466 0.000 1.186 183 A CA 1.782 53.922 52.037 0.172 0.000 0.624 183 A CB -0.562 18.318 19.000 -0.200 0.000 0.822 183 A HN 0.265 nan 8.150 nan 0.000 0.444 184 K N -0.056 120.710 120.400 0.610 0.000 2.063 184 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 184 K C 1.325 178.160 176.600 0.392 0.000 1.048 184 K CA 2.078 58.638 56.287 0.454 0.000 0.928 184 K CB -0.506 32.088 32.500 0.157 0.000 0.713 184 K HN 0.457 nan 8.250 nan 0.000 0.442 185 D N 0.497 121.070 120.400 0.287 0.000 2.084 185 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 185 D C 1.944 178.400 176.300 0.260 0.000 0.985 185 D CA 1.003 55.136 54.000 0.222 0.000 0.826 185 D CB -0.482 40.403 40.800 0.142 0.000 0.978 185 D HN 0.045 nan 8.370 nan 0.000 0.456 186 V N 0.686 120.758 119.914 0.263 0.000 2.469 186 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 186 V C 2.433 178.707 176.094 0.299 0.000 1.064 186 V CA 1.570 64.044 62.300 0.291 0.000 1.066 186 V CB -0.372 31.587 31.823 0.226 0.000 0.667 186 V HN 0.271 nan 8.190 nan 0.000 0.461 187 C N -0.484 118.974 119.300 0.263 0.000 2.446 187 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 187 C C 2.795 177.799 174.990 0.024 0.000 1.275 187 C CA 1.742 60.846 59.018 0.143 0.000 1.727 187 C CB -1.315 26.562 27.740 0.229 0.000 2.010 187 C HN 0.682 nan 8.230 nan 0.000 0.486 188 T N 0.915 115.552 114.554 0.138 0.000 2.684 188 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 188 T C 1.494 176.217 174.700 0.039 0.000 1.036 188 T CA 1.763 63.897 62.100 0.057 0.000 1.148 188 T CB -0.487 68.495 68.868 0.190 0.000 0.863 188 T HN 0.532 nan 8.240 nan 0.000 0.436 189 F N 1.882 121.851 119.950 0.031 0.000 2.126 189 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 189 F C 1.904 177.773 175.800 0.115 0.000 1.096 189 F CA 1.063 59.123 58.000 0.101 0.000 1.255 189 F CB -0.616 38.479 39.000 0.158 0.000 0.997 189 F HN 0.067 nan 8.300 nan 0.000 0.479 190 L N -0.115 121.070 121.223 -0.062 0.000 2.083 190 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 190 L C 2.626 179.330 176.870 -0.276 0.000 1.083 190 L CA 1.433 56.136 54.840 -0.229 0.000 0.752 190 L CB -0.696 41.312 42.059 -0.085 0.000 0.899 190 L HN 0.125 nan 8.230 nan 0.000 0.433 191 R N 0.073 120.420 120.500 -0.255 0.000 2.070 191 R HA -0.251 4.089 4.340 -0.000 0.000 0.233 191 R C 2.059 178.187 176.300 -0.287 0.000 1.137 191 R CA 1.904 57.815 56.100 -0.314 0.000 0.945 191 R CB -1.187 28.802 30.300 -0.518 0.000 0.845 191 R HN 0.421 nan 8.270 nan 0.000 0.430 192 W N 0.920 121.955 121.300 -0.443 0.000 2.335 192 W HA -0.110 4.550 4.660 -0.000 0.000 0.311 192 W C 2.033 178.315 176.519 -0.395 0.000 1.213 192 W CA 2.619 59.732 57.345 -0.387 0.000 1.274 192 W CB -0.801 28.446 29.460 -0.355 0.000 1.148 192 W HN 0.234 nan 8.180 nan 0.000 0.498 193 A N 0.697 123.145 122.820 -0.621 0.000 1.948 193 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 193 A C 2.090 179.220 177.584 -0.757 0.000 1.177 193 A CA 2.824 54.337 52.037 -0.873 0.000 0.636 193 A CB -1.485 17.055 19.000 -0.768 0.000 0.815 193 A HN 0.494 nan 8.150 nan 0.000 0.449 194 A N -0.211 122.284 122.820 -0.541 0.000 1.930 194 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 194 A C 1.170 178.584 177.584 -0.284 0.000 1.176 194 A CA 1.203 53.003 52.037 -0.395 0.000 0.632 194 A CB -0.144 18.738 19.000 -0.197 0.000 0.819 194 A HN 0.710 nan 8.150 nan 0.000 0.445 195 E N -0.933 119.082 120.200 -0.307 0.000 3.132 195 E HA 0.310 4.660 4.350 -0.000 0.000 0.241 195 E C -2.563 173.882 176.600 -0.258 0.000 1.196 195 E CA -1.675 54.601 56.400 -0.206 0.000 0.869 195 E CB 0.990 30.651 29.700 -0.065 0.000 1.387 195 E HN 0.079 nan 8.360 nan 0.000 0.393 196 P HA -0.252 nan 4.420 nan 0.000 0.220 196 P C 1.153 178.403 177.300 -0.084 0.000 1.144 196 P CA 1.285 64.070 63.100 -0.525 0.000 0.800 196 P CB 0.169 31.519 31.700 -0.584 0.000 0.772 197 E N -1.327 118.838 120.200 -0.058 0.000 2.489 197 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 197 E C 1.658 178.293 176.600 0.059 0.000 1.057 197 E CA 0.345 56.753 56.400 0.013 0.000 0.866 197 E CB -1.258 28.430 29.700 -0.020 0.000 0.916 197 E HN 0.392 nan 8.360 nan 0.000 0.500 198 H N 2.430 121.490 119.070 -0.017 0.000 2.266 198 H HA -0.230 4.326 4.556 -0.000 0.000 0.286 198 H C 0.777 176.136 175.328 0.051 0.000 1.102 198 H CA 2.803 58.856 56.048 0.009 0.000 1.182 198 H CB -0.030 29.733 29.762 0.001 0.000 1.345 198 H HN 0.158 nan 8.280 nan 0.000 0.485 199 D N 0.195 120.766 120.400 0.286 0.000 2.087 199 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 199 D C 2.452 178.795 176.300 0.070 0.000 0.993 199 D CA 1.557 55.683 54.000 0.209 0.000 0.828 199 D CB -0.691 40.280 40.800 0.285 0.000 0.968 199 D HN 0.574 nan 8.370 nan 0.000 0.448 200 Q N 0.377 120.220 119.800 0.072 0.000 2.135 200 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 200 Q C 2.225 178.223 176.000 -0.004 0.000 0.981 200 Q CA 1.190 57.014 55.803 0.034 0.000 0.856 200 Q CB 0.064 28.825 28.738 0.039 0.000 0.902 200 Q HN 0.113 nan 8.270 nan 0.000 0.425 201 R N 0.453 120.934 120.500 -0.032 0.000 2.091 201 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 201 R C 1.972 178.229 176.300 -0.071 0.000 1.136 201 R CA 1.848 57.912 56.100 -0.061 0.000 0.959 201 R CB -0.003 30.238 30.300 -0.098 0.000 0.856 201 R HN 0.249 nan 8.270 nan 0.000 0.437 202 K N -0.326 120.014 120.400 -0.100 0.000 2.155 202 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 202 K C 2.253 178.836 176.600 -0.028 0.000 1.052 202 K CA 0.912 57.152 56.287 -0.078 0.000 0.948 202 K CB -0.138 32.301 32.500 -0.102 0.000 0.728 202 K HN 0.131 nan 8.250 nan 0.000 0.448 203 R N 0.897 121.390 120.500 -0.011 0.000 2.092 203 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 203 R C 2.229 178.527 176.300 -0.004 0.000 1.119 203 R CA 1.178 57.279 56.100 0.001 0.000 0.970 203 R CB -0.020 30.287 30.300 0.011 0.000 0.864 203 R HN 0.150 nan 8.270 nan 0.000 0.440 204 M N -0.662 118.932 119.600 -0.010 0.000 2.086 204 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 204 M C 2.315 178.607 176.300 -0.012 0.000 1.067 204 M CA 1.876 57.170 55.300 -0.010 0.000 1.116 204 M CB -0.531 32.062 32.600 -0.013 0.000 1.348 204 M HN 0.392 nan 8.290 nan 0.000 0.407 205 G N 0.593 109.381 108.800 -0.020 0.000 2.503 205 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.221 205 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.221 205 G C 1.401 176.295 174.900 -0.011 0.000 1.131 205 G CA 1.056 46.145 45.100 -0.019 0.000 0.756 205 G HN 0.354 nan 8.290 nan 0.000 0.572 206 L N 0.650 121.868 121.223 -0.008 0.000 1.976 206 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 206 L C 2.821 179.690 176.870 -0.002 0.000 1.071 206 L CA 2.290 57.128 54.840 -0.003 0.000 0.746 206 L CB -0.566 41.493 42.059 0.001 0.000 0.890 206 L HN 0.178 nan 8.230 nan 0.000 0.432 207 K N -0.974 119.425 120.400 -0.002 0.000 2.063 207 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 207 K C 2.146 178.745 176.600 -0.001 0.000 1.048 207 K CA 1.756 58.042 56.287 -0.001 0.000 0.928 207 K CB -0.513 31.986 32.500 -0.000 0.000 0.713 207 K HN 0.387 nan 8.250 nan 0.000 0.442 208 M N 1.537 121.135 119.600 -0.004 0.000 2.073 208 M HA -0.208 4.272 4.480 -0.000 0.000 0.258 208 M C 1.975 178.273 176.300 -0.003 0.000 1.070 208 M CA 1.754 57.051 55.300 -0.004 0.000 1.103 208 M CB -0.533 32.063 32.600 -0.007 0.000 1.321 208 M HN 0.194 nan 8.290 nan 0.000 0.405 209 L N -0.163 121.058 121.223 -0.004 0.000 2.046 209 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 209 L C 2.521 179.390 176.870 -0.001 0.000 1.077 209 L CA 1.035 55.873 54.840 -0.003 0.000 0.747 209 L CB -0.603 41.453 42.059 -0.004 0.000 0.896 209 L HN 0.366 nan 8.230 nan 0.000 0.432 210 L N -0.859 120.364 121.223 -0.000 0.000 2.005 210 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 210 L C 2.558 179.429 176.870 0.003 0.000 1.072 210 L CA 0.897 55.737 54.840 0.001 0.000 0.744 210 L CB -0.436 41.624 42.059 0.001 0.000 0.895 210 L HN 0.203 nan 8.230 nan 0.000 0.433 211 I N -0.330 120.241 120.570 0.003 0.000 2.208 211 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 211 I C 2.845 178.967 176.117 0.008 0.000 1.097 211 I CA 1.522 62.826 61.300 0.006 0.000 1.363 211 I CB -1.165 36.838 38.000 0.005 0.000 1.051 211 I HN 0.264 nan 8.210 nan 0.000 0.413 212 S N 0.590 116.293 115.700 0.006 0.000 2.356 212 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 212 S C 2.270 176.875 174.600 0.008 0.000 1.032 212 S CA 1.517 59.721 58.200 0.007 0.000 1.005 212 S CB -0.163 63.038 63.200 0.001 0.000 0.867 212 S HN 0.471 nan 8.310 nan 0.000 0.449 213 A N 1.640 124.463 122.820 0.004 0.000 1.865 213 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 213 A C 2.184 179.776 177.584 0.012 0.000 1.191 213 A CA 1.837 53.876 52.037 0.004 0.000 0.623 213 A CB -1.154 17.846 19.000 0.000 0.000 0.826 213 A HN 0.576 nan 8.150 nan 0.000 0.444 214 L N -0.830 120.400 121.223 0.012 0.000 1.955 214 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 214 L C 2.310 179.198 176.870 0.029 0.000 1.072 214 L CA 2.353 57.203 54.840 0.017 0.000 0.755 214 L CB -0.777 41.289 42.059 0.011 0.000 0.888 214 L HN 0.345 nan 8.230 nan 0.000 0.432 215 L N -0.715 120.524 121.223 0.028 0.000 2.043 215 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 215 L C 2.402 179.306 176.870 0.056 0.000 1.075 215 L CA 2.535 57.398 54.840 0.038 0.000 0.752 215 L CB -1.164 40.913 42.059 0.030 0.000 0.891 215 L HN 0.433 nan 8.230 nan 0.000 0.432 216 T N -1.193 113.390 114.554 0.048 0.000 2.788 216 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 216 T C 1.984 176.747 174.700 0.106 0.000 1.044 216 T CA 1.536 63.673 62.100 0.061 0.000 1.139 216 T CB -0.260 68.624 68.868 0.025 0.000 0.867 216 T HN 0.408 nan 8.240 nan 0.000 0.454 217 S N 1.460 117.215 115.700 0.092 0.000 2.345 217 S HA 0.034 4.504 4.470 -0.000 0.000 0.220 217 S C 2.080 176.792 174.600 0.187 0.000 1.031 217 S CA 0.924 59.206 58.200 0.136 0.000 0.996 217 S CB -0.523 62.725 63.200 0.080 0.000 0.882 217 S HN 0.369 nan 8.310 nan 0.000 0.445 218 L N 1.230 122.528 121.223 0.126 0.000 2.042 218 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 218 L C 2.274 179.251 176.870 0.178 0.000 1.076 218 L CA 1.114 56.033 54.840 0.133 0.000 0.749 218 L CB -0.693 41.411 42.059 0.075 0.000 0.893 218 L HN 0.275 nan 8.230 nan 0.000 0.432 219 L N -1.743 119.569 121.223 0.150 0.000 2.141 219 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 219 L C 2.582 179.545 176.870 0.155 0.000 1.094 219 L CA 1.174 56.095 54.840 0.135 0.000 0.763 219 L CB -0.541 41.583 42.059 0.109 0.000 0.908 219 L HN 0.234 nan 8.230 nan 0.000 0.437 220 Y N -0.454 119.895 120.300 0.081 0.000 2.181 220 Y HA -0.379 4.171 4.550 -0.000 0.000 0.288 220 Y C 2.755 178.712 175.900 0.095 0.000 1.146 220 Y CA 1.771 59.910 58.100 0.065 0.000 1.164 220 Y CB -0.234 38.261 38.460 0.058 0.000 0.982 220 Y HN 0.113 nan 8.280 nan 0.000 0.515 221 Y N 0.581 120.848 120.300 -0.055 0.000 2.097 221 Y HA -0.358 4.192 4.550 -0.000 0.000 0.282 221 Y C 2.268 178.132 175.900 -0.060 0.000 1.152 221 Y CA 2.240 60.282 58.100 -0.096 0.000 1.136 221 Y CB -0.637 37.820 38.460 -0.005 0.000 0.975 221 Y HN 0.152 nan 8.280 nan 0.000 0.498 222 M N 0.166 119.739 119.600 -0.045 0.000 2.144 222 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 222 M C 2.329 178.602 176.300 -0.044 0.000 1.067 222 M CA 1.891 57.155 55.300 -0.060 0.000 1.095 222 M CB -0.399 32.242 32.600 0.068 0.000 1.365 222 M HN 0.115 nan 8.290 nan 0.000 0.406 223 K N 0.625 120.994 120.400 -0.052 0.000 2.025 223 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 223 K C 2.006 178.598 176.600 -0.013 0.000 1.049 223 K CA 1.400 57.699 56.287 0.019 0.000 0.933 223 K CB -0.114 32.356 32.500 -0.051 0.000 0.714 223 K HN 0.233 nan 8.250 nan 0.000 0.438 224 R N -0.078 120.262 120.500 -0.267 0.000 2.081 224 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 224 R C 2.354 178.552 176.300 -0.170 0.000 1.131 224 R CA 1.641 57.579 56.100 -0.270 0.000 0.960 224 R CB -1.204 28.822 30.300 -0.457 0.000 0.856 224 R HN 0.494 nan 8.270 nan 0.000 0.436 225 H N 1.458 120.280 119.070 -0.414 0.000 2.290 225 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 225 H C 1.827 177.062 175.328 -0.155 0.000 1.087 225 H CA 1.927 57.751 56.048 -0.374 0.000 1.291 225 H CB 0.215 29.651 29.762 -0.543 0.000 1.369 225 H HN -0.115 nan 8.280 nan 0.000 0.492 226 K N -0.354 119.987 120.400 -0.099 0.000 2.057 226 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 226 K C 2.094 178.601 176.600 -0.156 0.000 1.050 226 K CA 1.173 57.372 56.287 -0.145 0.000 0.935 226 K CB -0.598 31.879 32.500 -0.037 0.000 0.715 226 K HN 0.459 nan 8.250 nan 0.000 0.439 227 W N 1.881 123.085 121.300 -0.160 0.000 2.699 227 W HA -0.094 4.566 4.660 -0.000 0.000 0.249 227 W C 2.341 178.780 176.519 -0.132 0.000 1.280 227 W CA 1.185 58.455 57.345 -0.126 0.000 1.345 227 W CB -0.390 29.007 29.460 -0.106 0.000 1.128 227 W HN 0.145 nan 8.180 nan 0.000 0.642 228 S N -0.394 115.313 115.700 0.012 0.000 2.387 228 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 228 S C 1.814 176.386 174.600 -0.046 0.000 1.035 228 S CA 1.671 59.851 58.200 -0.033 0.000 1.014 228 S CB -1.155 61.980 63.200 -0.107 0.000 0.836 228 S HN 0.084 nan 8.310 nan 0.000 0.466 229 V N 2.190 122.041 119.914 -0.105 0.000 2.278 229 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 229 V C 2.573 178.625 176.094 -0.069 0.000 1.062 229 V CA 2.281 64.517 62.300 -0.108 0.000 1.038 229 V CB -0.844 30.882 31.823 -0.160 0.000 0.646 229 V HN 0.512 nan 8.190 nan 0.000 0.447 230 L N -1.242 119.947 121.223 -0.056 0.000 2.209 230 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 230 L C 2.611 179.520 176.870 0.064 0.000 1.094 230 L CA 0.823 55.660 54.840 -0.006 0.000 0.790 230 L CB -0.545 41.501 42.059 -0.021 0.000 0.932 230 L HN 0.170 nan 8.230 nan 0.000 0.447 231 K N 0.418 120.878 120.400 0.102 0.000 2.057 231 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 231 K C 2.165 178.791 176.600 0.042 0.000 1.049 231 K CA 1.832 58.171 56.287 0.086 0.000 0.931 231 K CB -0.343 32.206 32.500 0.083 0.000 0.714 231 K HN 0.395 nan 8.250 nan 0.000 0.440 232 S N 0.194 115.907 115.700 0.022 0.000 2.556 232 S HA 0.048 4.518 4.470 -0.000 0.000 0.216 232 S C 0.858 175.461 174.600 0.005 0.000 0.970 232 S CA -0.451 57.755 58.200 0.011 0.000 0.912 232 S CB 0.109 63.310 63.200 0.001 0.000 0.790 232 S HN 0.144 nan 8.310 nan 0.000 0.504 233 R N 2.099 122.601 120.500 0.003 0.000 2.585 233 R HA 0.151 4.491 4.340 -0.000 0.000 0.275 233 R C -0.675 175.628 176.300 0.005 0.000 1.018 233 R CA 0.462 56.560 56.100 -0.003 0.000 1.072 233 R CB 0.353 30.648 30.300 -0.009 0.000 0.953 233 R HN 0.310 nan 8.270 nan 0.000 0.419 234 K N 5.049 125.451 120.400 0.003 0.000 2.340 234 K HA 0.482 4.802 4.320 -0.000 0.000 0.244 234 K C -0.511 176.095 176.600 0.011 0.000 0.973 234 K CA -0.881 55.411 56.287 0.009 0.000 0.828 234 K CB 2.113 34.618 32.500 0.008 0.000 1.226 234 K HN 0.613 nan 8.250 nan 0.000 0.437 235 M N -0.983 118.628 119.600 0.018 0.000 2.578 235 M HA 0.810 5.290 4.480 -0.000 0.000 0.276 235 M C -1.862 174.461 176.300 0.038 0.000 1.245 235 M CA -0.962 54.353 55.300 0.025 0.000 0.871 235 M CB 2.429 35.044 32.600 0.024 0.000 1.722 235 M HN 0.636 nan 8.290 nan 0.000 0.473 236 A N 1.125 123.977 122.820 0.054 0.000 2.587 236 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 236 A C -2.460 175.207 177.584 0.138 0.000 1.087 236 A CA -0.533 51.550 52.037 0.077 0.000 0.692 236 A CB 1.707 20.733 19.000 0.044 0.000 1.291 236 A HN 0.928 nan 8.150 nan 0.000 0.407 237 Y N 1.742 122.041 120.300 -0.002 0.000 2.478 237 Y HA 0.529 5.079 4.550 -0.000 0.000 0.329 237 Y C 0.053 175.952 175.900 -0.002 0.000 0.967 237 Y CA -0.953 57.146 58.100 -0.002 0.000 1.255 237 Y CB 0.733 39.193 38.460 -0.001 0.000 1.103 237 Y HN 0.568 nan 8.280 nan 0.000 0.497 238 R N 7.132 127.482 120.500 -0.250 0.000 3.256 238 R HA 0.286 4.626 4.340 -0.000 0.000 0.263 238 R C -2.419 173.637 176.300 -0.406 0.000 1.388 238 R CA -1.635 54.285 56.100 -0.300 0.000 1.580 238 R CB -0.061 30.160 30.300 -0.130 0.000 1.255 238 R HN 0.514 nan 8.270 nan 0.000 0.640 239 P HA 0.142 nan 4.420 nan 0.000 0.272 239 P C -2.008 175.155 177.300 -0.228 0.000 1.223 239 P CA -1.039 61.782 63.100 -0.465 0.000 0.784 239 P CB 0.756 32.128 31.700 -0.547 0.000 0.923 240 P HA -0.173 nan 4.420 nan 0.000 0.215 240 P C -0.354 176.903 177.300 -0.072 0.000 1.163 240 P CA 1.409 64.460 63.100 -0.081 0.000 0.894 240 P CB -0.194 31.476 31.700 -0.049 0.000 0.791 241 K N 0.000 120.361 120.400 -0.064 0.000 2.780 241 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 241 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 241 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543