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 3mc4_1_A DATA FIRST_RESID 2 DATA SEQUENCE NAGLDQVDPI WHSIRAEAEE ATRNDPVLGA FLYATILNQP SLEEAVMHRI DATA SEQUENCE AERLGHPDVS ADILRQTFDT MLEANPEWSH VLRVDIQAVY DRDPAYSRFM DATA SEQUENCE DPVLYLKGFH AIQTHRLAHW LYKQGRKDFA YYLQSRSSSI FQTDIHPAAR DATA SEQUENCE LGSGLFLDHA TGLVVGETAV VEDNVSILHG VTLGGXXXXX GDRHPKIRQG DATA SEQUENCE VLIGAGAKIL GNIQVGQXSK IAAGSVVLKS VPHNVTVAGV PARIIGETG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.513 175.510 0.004 0.000 1.280 2 N CA 0.000 53.055 53.050 0.008 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 A N -0.178 122.643 122.820 0.002 0.000 2.586 3 A HA 0.615 4.935 4.320 0.001 0.000 0.296 3 A C 0.346 177.928 177.584 -0.003 0.000 1.040 3 A CA 0.404 52.441 52.037 -0.000 0.000 0.701 3 A CB 0.402 19.400 19.000 -0.002 0.000 1.277 3 A HN 1.041 nan 8.150 nan 0.000 0.413 4 G N -0.501 108.298 108.800 -0.003 0.000 2.642 4 G HA2 -0.009 3.951 3.960 0.001 0.000 0.231 4 G HA3 -0.009 3.951 3.960 0.001 0.000 0.231 4 G C 0.709 175.605 174.900 -0.008 0.000 1.338 4 G CA 0.026 45.122 45.100 -0.007 0.000 0.883 4 G HN 1.594 nan 8.290 nan 0.000 0.570 5 L N 0.143 121.358 121.223 -0.014 0.000 2.261 5 L HA -0.049 4.291 4.340 0.001 0.000 0.216 5 L C 2.478 179.335 176.870 -0.022 0.000 1.114 5 L CA 1.657 56.486 54.840 -0.017 0.000 0.777 5 L CB -0.462 41.583 42.059 -0.023 0.000 0.910 5 L HN 0.533 nan 8.230 nan 0.000 0.440 6 D N 0.008 120.393 120.400 -0.025 0.000 2.221 6 D HA -0.203 4.438 4.640 0.001 0.000 0.204 6 D C 2.255 178.541 176.300 -0.024 0.000 0.982 6 D CA 0.962 54.942 54.000 -0.034 0.000 0.857 6 D CB -0.091 40.688 40.800 -0.035 0.000 0.934 6 D HN 0.435 nan 8.370 nan 0.000 0.475 7 Q N -0.084 119.717 119.800 0.002 0.000 2.226 7 Q HA -0.059 4.281 4.340 0.001 0.000 0.204 7 Q C 0.345 176.385 176.000 0.066 0.000 0.975 7 Q CA 0.426 56.254 55.803 0.041 0.000 0.866 7 Q CB 0.243 29.008 28.738 0.044 0.000 0.915 7 Q HN 0.147 nan 8.270 nan 0.000 0.440 8 V N 2.515 122.442 119.914 0.021 0.000 2.415 8 V HA 0.024 4.144 4.120 0.001 0.000 0.267 8 V C -0.139 175.910 176.094 -0.075 0.000 1.042 8 V CA 0.342 62.646 62.300 0.008 0.000 1.000 8 V CB 0.801 32.619 31.823 -0.008 0.000 1.015 8 V HN 0.123 nan 8.190 nan 0.000 0.478 9 D N 6.424 126.723 120.400 -0.169 0.000 2.978 9 D HA 0.241 4.881 4.640 0.001 0.000 0.268 9 D C -1.616 174.406 176.300 -0.463 0.000 1.252 9 D CA -1.106 52.696 54.000 -0.331 0.000 0.771 9 D CB 1.520 42.103 40.800 -0.363 0.000 1.361 9 D HN 0.254 nan 8.370 nan 0.000 0.558 10 P HA -0.084 nan 4.420 nan 0.000 0.218 10 P C 1.840 178.913 177.300 -0.378 0.000 1.148 10 P CA 0.575 63.544 63.100 -0.218 0.000 0.822 10 P CB 0.796 32.387 31.700 -0.181 0.000 0.784 11 I N -1.467 118.795 120.570 -0.513 0.000 2.202 11 I HA -0.176 3.994 4.170 0.001 0.000 0.242 11 I C 2.761 178.682 176.117 -0.327 0.000 1.091 11 I CA 1.436 62.303 61.300 -0.720 0.000 1.368 11 I CB -0.738 36.846 38.000 -0.693 0.000 1.058 11 I HN 0.040 nan 8.210 nan 0.000 0.410 12 W N 1.678 122.714 121.300 -0.441 0.000 2.355 12 W HA -0.232 4.428 4.660 0.000 0.000 0.309 12 W C 2.534 178.938 176.519 -0.192 0.000 1.206 12 W CA 1.687 58.841 57.345 -0.319 0.000 1.284 12 W CB -0.326 28.925 29.460 -0.348 0.000 1.145 12 W HN 0.255 nan 8.180 nan 0.000 0.502 13 H N -0.343 118.606 119.070 -0.203 0.000 2.353 13 H HA -0.155 4.402 4.556 0.000 0.000 0.300 13 H C 2.543 177.710 175.328 -0.269 0.000 1.090 13 H CA 1.787 57.648 56.048 -0.311 0.000 1.327 13 H CB -0.300 29.356 29.762 -0.176 0.000 1.383 13 H HN 0.003 nan 8.280 nan 0.000 0.508 14 S N 0.489 116.140 115.700 -0.082 0.000 2.368 14 S HA -0.123 4.347 4.470 0.001 0.000 0.225 14 S C 2.200 176.778 174.600 -0.038 0.000 1.030 14 S CA 0.948 59.138 58.200 -0.017 0.000 0.999 14 S CB -0.150 63.116 63.200 0.109 0.000 0.844 14 S HN 0.271 nan 8.310 nan 0.000 0.459 15 I N 1.372 121.890 120.570 -0.086 0.000 2.208 15 I HA -0.227 3.943 4.170 0.001 0.000 0.245 15 I C 2.695 178.663 176.117 -0.249 0.000 1.097 15 I CA 1.270 62.511 61.300 -0.098 0.000 1.363 15 I CB -0.236 37.754 38.000 -0.016 0.000 1.051 15 I HN 0.200 nan 8.210 nan 0.000 0.413 16 R N 0.459 120.680 120.500 -0.465 0.000 2.092 16 R HA -0.099 4.241 4.340 0.001 0.000 0.231 16 R C 2.428 178.545 176.300 -0.304 0.000 1.119 16 R CA 1.375 57.155 56.100 -0.534 0.000 0.970 16 R CB -0.432 29.412 30.300 -0.760 0.000 0.864 16 R HN 0.360 nan 8.270 nan 0.000 0.440 17 A N 1.416 124.106 122.820 -0.216 0.000 1.898 17 A HA -0.189 4.131 4.320 0.001 0.000 0.216 17 A C 1.887 179.417 177.584 -0.091 0.000 1.181 17 A CA 1.365 53.323 52.037 -0.132 0.000 0.620 17 A CB -0.286 18.663 19.000 -0.086 0.000 0.819 17 A HN 0.300 nan 8.150 nan 0.000 0.442 18 E N -0.263 119.894 120.200 -0.072 0.000 2.106 18 E HA -0.058 4.292 4.350 0.001 0.000 0.192 18 E C 2.218 178.794 176.600 -0.040 0.000 0.984 18 E CA 0.958 57.343 56.400 -0.026 0.000 0.806 18 E CB -0.251 29.457 29.700 0.014 0.000 0.750 18 E HN 0.620 nan 8.360 nan 0.000 0.458 19 A N 0.984 123.743 122.820 -0.102 0.000 1.968 19 A HA -0.189 4.131 4.320 0.001 0.000 0.217 19 A C 2.037 179.545 177.584 -0.126 0.000 1.169 19 A CA 1.441 53.402 52.037 -0.127 0.000 0.638 19 A CB -0.254 18.612 19.000 -0.223 0.000 0.812 19 A HN 0.130 nan 8.150 nan 0.000 0.446 20 E N 0.241 120.356 120.200 -0.141 0.000 2.028 20 E HA -0.210 4.140 4.350 0.001 0.000 0.191 20 E C 1.940 178.524 176.600 -0.025 0.000 0.988 20 E CA 1.706 58.046 56.400 -0.100 0.000 0.799 20 E CB -0.240 29.398 29.700 -0.104 0.000 0.755 20 E HN 0.499 nan 8.360 nan 0.000 0.447 21 E N 0.020 120.207 120.200 -0.022 0.000 2.085 21 E HA -0.129 4.221 4.350 0.001 0.000 0.194 21 E C 1.792 178.410 176.600 0.030 0.000 0.994 21 E CA 1.575 57.979 56.400 0.006 0.000 0.801 21 E CB -0.564 29.138 29.700 0.004 0.000 0.743 21 E HN 0.326 nan 8.360 nan 0.000 0.453 22 A N -0.610 122.232 122.820 0.036 0.000 1.898 22 A HA -0.143 4.177 4.320 0.001 0.000 0.216 22 A C 2.430 180.067 177.584 0.088 0.000 1.181 22 A CA 2.000 54.080 52.037 0.071 0.000 0.620 22 A CB -0.953 18.104 19.000 0.096 0.000 0.819 22 A HN 0.355 nan 8.150 nan 0.000 0.442 23 T N -0.251 114.354 114.554 0.086 0.000 2.788 23 T HA -0.131 4.219 4.350 0.001 0.000 0.268 23 T C 2.031 176.796 174.700 0.109 0.000 1.044 23 T CA 1.483 63.662 62.100 0.132 0.000 1.139 23 T CB -0.239 68.752 68.868 0.205 0.000 0.867 23 T HN 0.504 nan 8.240 nan 0.000 0.454 24 R N 1.052 121.602 120.500 0.083 0.000 2.091 24 R HA -0.064 4.276 4.340 0.001 0.000 0.238 24 R C 2.388 178.721 176.300 0.055 0.000 1.136 24 R CA 1.550 57.688 56.100 0.063 0.000 0.959 24 R CB -0.289 30.038 30.300 0.045 0.000 0.856 24 R HN 0.301 nan 8.270 nan 0.000 0.437 25 N N 0.231 118.965 118.700 0.056 0.000 2.409 25 N HA -0.104 4.636 4.740 0.001 0.000 0.179 25 N C -0.483 175.062 175.510 0.057 0.000 1.032 25 N CA 0.859 53.939 53.050 0.050 0.000 0.898 25 N CB 0.424 38.939 38.487 0.048 0.000 0.971 25 N HN -0.035 nan 8.380 nan 0.000 0.441 26 D N -1.371 119.073 120.400 0.074 0.000 2.472 26 D HA 0.245 4.886 4.640 0.001 0.000 0.248 26 D C -2.249 174.107 176.300 0.093 0.000 1.271 26 D CA -1.558 52.489 54.000 0.078 0.000 0.888 26 D CB 1.277 42.130 40.800 0.088 0.000 1.337 26 D HN 0.003 nan 8.370 nan 0.000 0.526 27 P HA -0.103 nan 4.420 nan 0.000 0.220 27 P C 1.635 178.986 177.300 0.086 0.000 1.148 27 P CA 0.264 63.412 63.100 0.081 0.000 0.803 27 P CB 0.632 32.364 31.700 0.054 0.000 0.782 28 V N -0.333 119.627 119.914 0.077 0.000 2.568 28 V HA -0.188 3.933 4.120 0.001 0.000 0.253 28 V C 1.703 177.866 176.094 0.116 0.000 1.072 28 V CA 1.596 63.944 62.300 0.079 0.000 1.084 28 V CB -0.925 30.934 31.823 0.060 0.000 0.676 28 V HN 0.061 nan 8.190 nan 0.000 0.469 29 L N 0.222 121.535 121.223 0.150 0.000 2.645 29 L HA 0.151 4.491 4.340 0.001 0.000 0.235 29 L C 2.293 179.330 176.870 0.278 0.000 1.150 29 L CA 0.557 55.537 54.840 0.233 0.000 0.911 29 L CB -0.951 41.269 42.059 0.268 0.000 1.077 29 L HN 0.441 nan 8.230 nan 0.000 0.438 30 G N 0.298 109.226 108.800 0.213 0.000 2.421 30 G HA2 -0.276 3.684 3.960 0.001 0.000 0.216 30 G HA3 -0.276 3.684 3.960 0.001 0.000 0.216 30 G C 1.792 176.848 174.900 0.260 0.000 1.171 30 G CA 0.836 46.079 45.100 0.239 0.000 0.775 30 G HN 0.456 nan 8.290 nan 0.000 0.543 31 A N 0.554 123.492 122.820 0.196 0.000 1.892 31 A HA -0.046 4.275 4.320 0.001 0.000 0.218 31 A C 2.198 179.944 177.584 0.269 0.000 1.188 31 A CA 1.863 54.017 52.037 0.196 0.000 0.631 31 A CB -0.696 18.401 19.000 0.162 0.000 0.822 31 A HN 0.416 nan 8.150 nan 0.000 0.447 32 F N 0.513 120.547 119.950 0.140 0.000 2.069 32 F HA -0.159 4.368 4.527 0.000 0.000 0.298 32 F C 1.941 177.818 175.800 0.127 0.000 1.113 32 F CA 1.953 60.037 58.000 0.140 0.000 1.214 32 F CB -0.529 38.555 39.000 0.139 0.000 0.978 32 F HN 0.138 nan 8.300 nan 0.000 0.474 33 L N -1.635 119.580 121.223 -0.013 0.000 2.156 33 L HA -0.203 4.137 4.340 0.001 0.000 0.208 33 L C 2.309 179.068 176.870 -0.185 0.000 1.095 33 L CA 0.951 55.668 54.840 -0.205 0.000 0.770 33 L CB -0.846 41.184 42.059 -0.048 0.000 0.914 33 L HN 0.125 nan 8.230 nan 0.000 0.439 34 Y N -0.141 120.118 120.300 -0.068 0.000 2.220 34 Y HA -0.153 4.397 4.550 0.001 0.000 0.291 34 Y C 2.621 178.467 175.900 -0.090 0.000 1.129 34 Y CA 1.237 59.301 58.100 -0.060 0.000 1.161 34 Y CB -0.428 38.020 38.460 -0.020 0.000 0.997 34 Y HN 0.093 nan 8.280 nan 0.000 0.522 35 A N -1.097 121.761 122.820 0.063 0.000 1.969 35 A HA -0.130 4.190 4.320 0.001 0.000 0.218 35 A C 2.166 179.571 177.584 -0.299 0.000 1.169 35 A CA 2.165 54.171 52.037 -0.051 0.000 0.635 35 A CB -0.916 18.136 19.000 0.086 0.000 0.810 35 A HN 0.398 nan 8.150 nan 0.000 0.445 36 T N -0.832 113.580 114.554 -0.235 0.000 2.976 36 T HA 0.168 4.518 4.350 0.001 0.000 0.257 36 T C 1.536 176.127 174.700 -0.181 0.000 1.051 36 T CA 1.062 63.026 62.100 -0.227 0.000 1.141 36 T CB 0.009 68.676 68.868 -0.335 0.000 0.881 36 T HN 0.297 nan 8.240 nan 0.000 0.461 37 I N -0.183 120.271 120.570 -0.193 0.000 3.534 37 I HA 0.264 4.434 4.170 0.001 0.000 0.251 37 I C 1.992 178.046 176.117 -0.105 0.000 1.136 37 I CA 0.445 61.690 61.300 -0.093 0.000 1.475 37 I CB -0.914 36.971 38.000 -0.191 0.000 1.526 37 I HN 0.126 nan 8.210 nan 0.000 0.454 38 L N 1.283 122.330 121.223 -0.293 0.000 2.201 38 L HA -0.110 4.230 4.340 0.001 0.000 0.212 38 L C 1.663 178.457 176.870 -0.126 0.000 1.105 38 L CA 1.095 55.719 54.840 -0.359 0.000 0.775 38 L CB -0.503 41.039 42.059 -0.862 0.000 0.913 38 L HN 0.295 nan 8.230 nan 0.000 0.440 39 N N -0.954 117.722 118.700 -0.041 0.000 2.461 39 N HA -0.015 4.725 4.740 0.001 0.000 0.188 39 N C 0.280 175.806 175.510 0.027 0.000 1.134 39 N CA 0.374 53.447 53.050 0.038 0.000 0.878 39 N CB 0.107 38.627 38.487 0.055 0.000 0.972 39 N HN 0.270 nan 8.380 nan 0.000 0.456 40 Q N 0.628 120.457 119.800 0.049 0.000 2.288 40 Q HA 0.183 4.523 4.340 0.001 0.000 0.254 40 Q C -1.445 174.657 176.000 0.170 0.000 0.932 40 Q CA -1.385 54.463 55.803 0.075 0.000 0.902 40 Q CB 1.172 29.948 28.738 0.064 0.000 1.203 40 Q HN 0.174 nan 8.270 nan 0.000 0.415 41 P HA -0.034 nan 4.420 nan 0.000 0.240 41 P C -0.178 177.122 177.300 -0.001 0.000 1.190 41 P CA 0.536 63.682 63.100 0.076 0.000 0.781 41 P CB 0.705 32.413 31.700 0.012 0.000 0.931 42 S N -1.677 113.853 115.700 -0.283 0.000 2.587 42 S HA 0.246 4.716 4.470 0.001 0.000 0.269 42 S C 0.326 174.060 174.600 -1.444 0.000 1.154 42 S CA -0.784 56.890 58.200 -0.878 0.000 0.824 42 S CB 0.888 63.779 63.200 -0.515 0.000 1.118 42 S HN -0.129 nan 8.310 nan 0.000 0.462 43 L N 1.540 121.603 121.223 -1.934 0.000 2.046 43 L HA 0.133 4.473 4.340 0.001 0.000 0.208 43 L C 2.214 178.698 176.870 -0.643 0.000 1.077 43 L CA 2.220 56.313 54.840 -1.245 0.000 0.747 43 L CB -1.453 40.144 42.059 -0.770 0.000 0.896 43 L HN 0.903 nan 8.230 nan 0.000 0.432 44 E N 0.223 120.077 120.200 -0.575 0.000 2.065 44 E HA -0.261 4.089 4.350 0.001 0.000 0.201 44 E C 2.146 178.607 176.600 -0.231 0.000 1.016 44 E CA 2.122 58.284 56.400 -0.397 0.000 0.818 44 E CB -0.311 29.234 29.700 -0.258 0.000 0.749 44 E HN 0.606 nan 8.360 nan 0.000 0.453 45 E N -0.102 119.954 120.200 -0.240 0.000 2.106 45 E HA -0.152 4.198 4.350 0.001 0.000 0.192 45 E C 2.055 178.597 176.600 -0.095 0.000 0.984 45 E CA 0.794 57.115 56.400 -0.132 0.000 0.806 45 E CB -0.156 29.476 29.700 -0.113 0.000 0.750 45 E HN 0.285 nan 8.360 nan 0.000 0.458 46 A N 1.007 123.729 122.820 -0.163 0.000 1.877 46 A HA -0.149 4.172 4.320 0.001 0.000 0.216 46 A C 2.501 180.092 177.584 0.012 0.000 1.186 46 A CA 1.247 53.254 52.037 -0.051 0.000 0.620 46 A CB -0.616 18.379 19.000 -0.009 0.000 0.822 46 A HN 0.112 nan 8.150 nan 0.000 0.443 47 V N -0.049 119.841 119.914 -0.039 0.000 2.379 47 V HA -0.291 3.829 4.120 0.001 0.000 0.245 47 V C 2.642 178.702 176.094 -0.056 0.000 1.044 47 V CA 2.097 64.421 62.300 0.039 0.000 1.036 47 V CB -0.764 31.087 31.823 0.046 0.000 0.664 47 V HN 0.556 nan 8.190 nan 0.000 0.453 48 M N -0.342 119.146 119.600 -0.187 0.000 2.065 48 M HA -0.248 4.232 4.480 0.001 0.000 0.259 48 M C 2.324 178.569 176.300 -0.092 0.000 1.069 48 M CA 2.597 57.627 55.300 -0.449 0.000 1.110 48 M CB -0.805 31.567 32.600 -0.379 0.000 1.328 48 M HN 0.500 nan 8.290 nan 0.000 0.405 49 H N 0.176 119.203 119.070 -0.071 0.000 2.319 49 H HA -0.197 4.359 4.556 0.000 0.000 0.299 49 H C 2.097 177.439 175.328 0.023 0.000 1.092 49 H CA 2.340 58.389 56.048 0.001 0.000 1.302 49 H CB 0.011 29.772 29.762 -0.001 0.000 1.373 49 H HN 0.101 nan 8.280 nan 0.000 0.497 50 R N 0.517 121.061 120.500 0.073 0.000 2.083 50 R HA -0.079 4.261 4.340 0.001 0.000 0.237 50 R C 2.321 178.576 176.300 -0.076 0.000 1.137 50 R CA 2.061 58.159 56.100 -0.002 0.000 0.951 50 R CB -0.656 29.646 30.300 0.003 0.000 0.851 50 R HN 0.555 nan 8.270 nan 0.000 0.434 51 I N -0.086 120.466 120.570 -0.030 0.000 2.286 51 I HA -0.127 4.043 4.170 0.001 0.000 0.245 51 I C 2.285 178.512 176.117 0.182 0.000 1.104 51 I CA 1.041 62.402 61.300 0.102 0.000 1.397 51 I CB -0.398 37.756 38.000 0.257 0.000 1.072 51 I HN 0.292 nan 8.210 nan 0.000 0.417 52 A N 0.482 123.392 122.820 0.150 0.000 1.933 52 A HA -0.197 4.123 4.320 0.001 0.000 0.218 52 A C 2.217 179.828 177.584 0.044 0.000 1.175 52 A CA 1.493 53.612 52.037 0.137 0.000 0.628 52 A CB -0.378 18.700 19.000 0.130 0.000 0.814 52 A HN 0.300 nan 8.150 nan 0.000 0.444 53 E N 0.086 120.247 120.200 -0.065 0.000 2.077 53 E HA -0.152 4.198 4.350 0.001 0.000 0.193 53 E C 2.241 178.869 176.600 0.046 0.000 0.989 53 E CA 1.010 57.379 56.400 -0.051 0.000 0.800 53 E CB -0.367 29.261 29.700 -0.120 0.000 0.746 53 E HN 0.625 nan 8.360 nan 0.000 0.452 54 R N 0.069 120.620 120.500 0.086 0.000 2.092 54 R HA 0.009 4.350 4.340 0.001 0.000 0.231 54 R C 2.493 178.834 176.300 0.068 0.000 1.119 54 R CA 0.819 57.002 56.100 0.138 0.000 0.970 54 R CB -0.230 30.246 30.300 0.293 0.000 0.864 54 R HN 0.175 nan 8.270 nan 0.000 0.440 55 L N 0.079 121.342 121.223 0.067 0.000 2.375 55 L HA 0.129 4.469 4.340 0.001 0.000 0.215 55 L C 1.305 178.234 176.870 0.098 0.000 1.108 55 L CA -0.224 54.623 54.840 0.012 0.000 0.830 55 L CB -0.332 41.755 42.059 0.048 0.000 0.959 55 L HN 0.141 nan 8.230 nan 0.000 0.457 56 G N -0.371 108.498 108.800 0.116 0.000 2.321 56 G HA2 0.021 3.981 3.960 0.001 0.000 0.237 56 G HA3 0.021 3.981 3.960 0.001 0.000 0.237 56 G C -0.698 174.306 174.900 0.174 0.000 1.282 56 G CA 0.163 45.343 45.100 0.134 0.000 0.886 56 G HN 0.229 nan 8.290 nan 0.000 0.528 57 H N 2.464 121.575 119.070 0.068 0.000 3.046 57 H HA 0.232 4.788 4.556 0.001 0.000 0.361 57 H C -1.868 173.485 175.328 0.042 0.000 1.235 57 H CA -1.344 54.740 56.048 0.059 0.000 1.146 57 H CB 2.614 32.433 29.762 0.095 0.000 1.859 57 H HN 0.228 nan 8.280 nan 0.000 0.548 58 P HA -0.190 nan 4.420 nan 0.000 0.218 58 P C 0.919 178.261 177.300 0.069 0.000 1.154 58 P CA 1.458 64.500 63.100 -0.098 0.000 0.872 58 P CB 0.340 31.927 31.700 -0.189 0.000 0.790 59 D N -1.082 119.500 120.400 0.303 0.000 2.104 59 D HA -0.071 4.569 4.640 0.001 0.000 0.194 59 D C 0.492 176.782 176.300 -0.016 0.000 0.994 59 D CA 1.236 55.345 54.000 0.181 0.000 0.830 59 D CB -0.088 40.870 40.800 0.264 0.000 0.959 59 D HN 0.056 nan 8.370 nan 0.000 0.452 60 V N 0.980 120.900 119.914 0.009 0.000 2.577 60 V HA 0.127 4.247 4.120 0.001 0.000 0.294 60 V C -0.145 175.964 176.094 0.025 0.000 1.052 60 V CA -0.865 61.352 62.300 -0.140 0.000 0.891 60 V CB 1.785 33.279 31.823 -0.547 0.000 1.017 60 V HN 0.121 nan 8.190 nan 0.000 0.436 61 S N 3.668 119.376 115.700 0.014 0.000 2.579 61 S HA 0.504 4.975 4.470 0.001 0.000 0.275 61 S C 1.605 176.253 174.600 0.079 0.000 1.345 61 S CA 0.196 58.425 58.200 0.048 0.000 1.031 61 S CB 1.667 64.884 63.200 0.028 0.000 0.892 61 S HN 1.377 nan 8.310 nan 0.000 0.529 62 A N 2.358 125.226 122.820 0.079 0.000 1.915 62 A HA -0.292 4.028 4.320 0.001 0.000 0.220 62 A C 1.910 179.548 177.584 0.091 0.000 1.198 62 A CA 2.449 54.533 52.037 0.079 0.000 0.647 62 A CB -1.586 17.434 19.000 0.034 0.000 0.825 62 A HN 1.072 nan 8.150 nan 0.000 0.456 63 D N 0.054 120.500 120.400 0.077 0.000 2.104 63 D HA -0.175 4.465 4.640 0.001 0.000 0.194 63 D C 1.631 177.992 176.300 0.103 0.000 0.994 63 D CA 1.748 55.800 54.000 0.085 0.000 0.830 63 D CB -0.797 40.044 40.800 0.069 0.000 0.959 63 D HN 0.495 nan 8.370 nan 0.000 0.452 64 I N 0.023 120.652 120.570 0.098 0.000 2.264 64 I HA -0.218 3.953 4.170 0.001 0.000 0.248 64 I C 2.581 178.825 176.117 0.212 0.000 1.111 64 I CA 0.794 62.171 61.300 0.128 0.000 1.382 64 I CB -0.142 37.907 38.000 0.081 0.000 1.060 64 I HN 0.045 nan 8.210 nan 0.000 0.418 65 L N -0.391 120.964 121.223 0.220 0.000 2.056 65 L HA -0.152 4.189 4.340 0.001 0.000 0.207 65 L C 2.760 179.771 176.870 0.235 0.000 1.078 65 L CA 1.032 56.031 54.840 0.264 0.000 0.749 65 L CB -0.645 41.566 42.059 0.253 0.000 0.901 65 L HN 0.178 nan 8.230 nan 0.000 0.433 66 R N 0.265 120.892 120.500 0.213 0.000 2.083 66 R HA -0.195 4.146 4.340 0.001 0.000 0.237 66 R C 2.239 178.641 176.300 0.170 0.000 1.137 66 R CA 1.621 57.842 56.100 0.203 0.000 0.951 66 R CB -0.436 29.951 30.300 0.144 0.000 0.851 66 R HN 0.530 nan 8.270 nan 0.000 0.434 67 Q N -0.837 119.044 119.800 0.134 0.000 2.124 67 Q HA -0.092 4.248 4.340 0.001 0.000 0.202 67 Q C 1.983 178.031 176.000 0.081 0.000 0.977 67 Q CA 1.937 57.801 55.803 0.101 0.000 0.850 67 Q CB -0.037 28.757 28.738 0.094 0.000 0.901 67 Q HN 0.329 nan 8.270 nan 0.000 0.429 68 T N 0.426 115.022 114.554 0.070 0.000 2.812 68 T HA -0.101 4.250 4.350 0.001 0.000 0.264 68 T C 1.333 175.986 174.700 -0.079 0.000 1.042 68 T CA 0.740 62.815 62.100 -0.042 0.000 1.140 68 T CB -0.303 68.431 68.868 -0.223 0.000 0.870 68 T HN 0.127 nan 8.240 nan 0.000 0.445 69 F N 2.472 122.345 119.950 -0.128 0.000 2.091 69 F HA -0.141 4.386 4.527 0.000 0.000 0.299 69 F C 2.134 177.805 175.800 -0.214 0.000 1.103 69 F CA 0.996 58.869 58.000 -0.212 0.000 1.228 69 F CB -0.674 38.243 39.000 -0.139 0.000 0.984 69 F HN 0.106 nan 8.300 nan 0.000 0.477 70 D N -0.724 119.741 120.400 0.109 0.000 2.116 70 D HA -0.198 4.442 4.640 0.001 0.000 0.193 70 D C 2.395 178.661 176.300 -0.055 0.000 0.998 70 D CA 2.323 56.340 54.000 0.028 0.000 0.836 70 D CB -0.893 39.931 40.800 0.039 0.000 0.951 70 D HN 0.393 nan 8.370 nan 0.000 0.449 71 T N -1.350 113.163 114.554 -0.068 0.000 2.867 71 T HA -0.139 4.212 4.350 0.001 0.000 0.268 71 T C 1.891 176.322 174.700 -0.448 0.000 1.057 71 T CA 0.932 62.971 62.100 -0.102 0.000 1.136 71 T CB -0.198 68.717 68.868 0.079 0.000 0.874 71 T HN -0.000 nan 8.240 nan 0.000 0.466 72 M N 0.752 119.936 119.600 -0.694 0.000 2.099 72 M HA 0.035 4.515 4.480 0.001 0.000 0.262 72 M C 2.226 178.079 176.300 -0.744 0.000 1.067 72 M CA 1.469 56.010 55.300 -1.265 0.000 1.124 72 M CB -0.875 31.161 32.600 -0.939 0.000 1.353 72 M HN 0.419 nan 8.290 nan 0.000 0.410 73 L N 1.294 122.306 121.223 -0.351 0.000 2.012 73 L HA -0.212 4.128 4.340 0.001 0.000 0.210 73 L C 2.304 179.095 176.870 -0.130 0.000 1.073 73 L CA 2.580 57.353 54.840 -0.111 0.000 0.748 73 L CB -1.180 40.925 42.059 0.078 0.000 0.891 73 L HN 0.527 nan 8.230 nan 0.000 0.431 74 E N -0.446 119.666 120.200 -0.145 0.000 2.070 74 E HA -0.281 4.069 4.350 0.001 0.000 0.197 74 E C 1.980 178.509 176.600 -0.118 0.000 1.004 74 E CA 1.601 57.941 56.400 -0.100 0.000 0.805 74 E CB -0.292 29.369 29.700 -0.066 0.000 0.744 74 E HN 0.613 nan 8.360 nan 0.000 0.451 75 A N 0.433 123.119 122.820 -0.224 0.000 2.014 75 A HA -0.044 4.276 4.320 0.001 0.000 0.218 75 A C 0.981 178.461 177.584 -0.174 0.000 1.163 75 A CA 0.818 52.757 52.037 -0.164 0.000 0.652 75 A CB 0.022 18.959 19.000 -0.104 0.000 0.808 75 A HN 0.262 nan 8.150 nan 0.000 0.449 76 N N 0.030 118.577 118.700 -0.255 0.000 2.813 76 N HA 0.159 4.899 4.740 0.001 0.000 0.282 76 N C -2.385 173.118 175.510 -0.011 0.000 1.748 76 N CA -1.094 51.872 53.050 -0.139 0.000 0.860 76 N CB 1.105 39.448 38.487 -0.239 0.000 1.204 76 N HN 0.219 nan 8.380 nan 0.000 0.490 77 P HA -0.191 nan 4.420 nan 0.000 0.219 77 P C 1.342 178.682 177.300 0.067 0.000 1.146 77 P CA 1.271 64.389 63.100 0.030 0.000 0.808 77 P CB 0.298 32.002 31.700 0.006 0.000 0.779 78 E N -0.870 119.378 120.200 0.081 0.000 2.333 78 E HA -0.211 4.139 4.350 0.001 0.000 0.198 78 E C 1.804 178.508 176.600 0.173 0.000 1.007 78 E CA 0.701 57.170 56.400 0.114 0.000 0.845 78 E CB -1.326 28.442 29.700 0.113 0.000 0.766 78 E HN 0.248 nan 8.360 nan 0.000 0.507 79 W N 2.683 123.973 121.300 -0.017 0.000 2.331 79 W HA -0.191 4.469 4.660 0.000 0.000 0.291 79 W C 2.201 178.702 176.519 -0.029 0.000 1.214 79 W CA 2.081 59.411 57.345 -0.024 0.000 1.228 79 W CB -0.389 29.043 29.460 -0.047 0.000 1.135 79 W HN 0.027 nan 8.180 nan 0.000 0.537 80 S N -1.101 114.536 115.700 -0.105 0.000 2.374 80 S HA -0.350 4.121 4.470 0.001 0.000 0.227 80 S C 1.543 176.023 174.600 -0.200 0.000 1.037 80 S CA 1.953 60.005 58.200 -0.247 0.000 1.024 80 S CB -0.820 62.299 63.200 -0.135 0.000 0.861 80 S HN 0.590 nan 8.310 nan 0.000 0.456 81 H N 1.070 120.043 119.070 -0.161 0.000 2.343 81 H HA 0.094 4.650 4.556 0.000 0.000 0.303 81 H C 1.892 177.152 175.328 -0.114 0.000 1.068 81 H CA 1.509 57.482 56.048 -0.124 0.000 1.359 81 H CB -0.568 29.155 29.762 -0.065 0.000 1.402 81 H HN 0.119 nan 8.280 nan 0.000 0.515 82 V N 1.343 121.128 119.914 -0.215 0.000 2.282 82 V HA -0.305 3.815 4.120 0.001 0.000 0.249 82 V C 2.693 178.650 176.094 -0.228 0.000 1.057 82 V CA 1.964 64.144 62.300 -0.200 0.000 1.032 82 V CB -0.990 30.867 31.823 0.057 0.000 0.645 82 V HN 0.601 nan 8.190 nan 0.000 0.447 83 L N -0.370 120.635 121.223 -0.364 0.000 2.141 83 L HA -0.065 4.276 4.340 0.001 0.000 0.209 83 L C 2.299 179.069 176.870 -0.166 0.000 1.094 83 L CA 1.699 56.356 54.840 -0.304 0.000 0.763 83 L CB -1.056 40.537 42.059 -0.776 0.000 0.908 83 L HN 0.072 nan 8.230 nan 0.000 0.437 84 R N -0.007 120.331 120.500 -0.270 0.000 2.090 84 R HA 0.036 4.376 4.340 0.001 0.000 0.228 84 R C 2.272 178.456 176.300 -0.193 0.000 1.110 84 R CA 1.251 57.213 56.100 -0.229 0.000 0.973 84 R CB -0.466 29.694 30.300 -0.232 0.000 0.869 84 R HN 0.320 nan 8.270 nan 0.000 0.440 85 V N 1.388 121.143 119.914 -0.266 0.000 2.427 85 V HA -0.208 3.913 4.120 0.001 0.000 0.248 85 V C 1.409 177.462 176.094 -0.068 0.000 1.051 85 V CA 1.776 63.959 62.300 -0.195 0.000 1.048 85 V CB -0.362 31.268 31.823 -0.322 0.000 0.666 85 V HN 0.243 nan 8.190 nan 0.000 0.456 86 D N 0.199 120.589 120.400 -0.017 0.000 2.104 86 D HA -0.144 4.497 4.640 0.001 0.000 0.194 86 D C 2.062 178.420 176.300 0.096 0.000 0.994 86 D CA 1.388 55.460 54.000 0.120 0.000 0.830 86 D CB -0.225 40.728 40.800 0.254 0.000 0.959 86 D HN 0.379 nan 8.370 nan 0.000 0.452 87 I N 0.385 120.962 120.570 0.012 0.000 2.127 87 I HA -0.332 3.839 4.170 0.001 0.000 0.241 87 I C 2.491 178.593 176.117 -0.024 0.000 1.075 87 I CA 1.135 62.347 61.300 -0.147 0.000 1.334 87 I CB -0.221 37.661 38.000 -0.196 0.000 1.040 87 I HN -0.023 nan 8.210 nan 0.000 0.405 88 Q N 1.047 120.852 119.800 0.009 0.000 2.112 88 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 88 Q C 2.142 178.170 176.000 0.047 0.000 0.987 88 Q CA 2.326 58.176 55.803 0.080 0.000 0.858 88 Q CB -0.356 28.397 28.738 0.025 0.000 0.905 88 Q HN 0.525 nan 8.270 nan 0.000 0.420 89 A N -0.720 122.090 122.820 -0.017 0.000 1.883 89 A HA -0.191 4.129 4.320 0.001 0.000 0.217 89 A C 2.279 179.685 177.584 -0.296 0.000 1.186 89 A CA 1.864 53.856 52.037 -0.075 0.000 0.624 89 A CB -1.016 17.983 19.000 -0.001 0.000 0.822 89 A HN 0.282 nan 8.150 nan 0.000 0.444 90 V N -1.576 118.115 119.914 -0.373 0.000 2.261 90 V HA -0.300 3.820 4.120 0.001 0.000 0.246 90 V C 2.350 178.204 176.094 -0.401 0.000 1.047 90 V CA 2.204 64.097 62.300 -0.678 0.000 1.015 90 V CB -1.072 30.518 31.823 -0.389 0.000 0.642 90 V HN 0.704 nan 8.190 nan 0.000 0.446 91 Y N 1.266 121.389 120.300 -0.294 0.000 2.165 91 Y HA -0.277 4.274 4.550 0.000 0.000 0.286 91 Y C 2.395 178.164 175.900 -0.217 0.000 1.155 91 Y CA 2.229 60.170 58.100 -0.266 0.000 1.164 91 Y CB -0.179 38.104 38.460 -0.294 0.000 0.978 91 Y HN 0.327 nan 8.280 nan 0.000 0.513 92 D N -0.584 119.816 120.400 -0.001 0.000 2.162 92 D HA -0.065 4.575 4.640 0.001 0.000 0.203 92 D C 2.027 178.255 176.300 -0.119 0.000 0.967 92 D CA 1.277 55.257 54.000 -0.033 0.000 0.840 92 D CB -0.143 40.682 40.800 0.042 0.000 0.972 92 D HN 0.413 nan 8.370 nan 0.000 0.482 93 R N -0.217 120.170 120.500 -0.187 0.000 2.265 93 R HA 0.084 4.424 4.340 0.001 0.000 0.194 93 R C 0.017 176.277 176.300 -0.067 0.000 0.931 93 R CA 0.080 56.114 56.100 -0.110 0.000 1.032 93 R CB 0.628 30.900 30.300 -0.048 0.000 0.980 93 R HN -0.057 nan 8.270 nan 0.000 0.497 94 D N 0.676 120.971 120.400 -0.176 0.000 2.453 94 D HA 0.166 4.806 4.640 0.001 0.000 0.238 94 D C -1.883 174.360 176.300 -0.094 0.000 1.088 94 D CA -2.466 51.516 54.000 -0.030 0.000 0.854 94 D CB 1.881 42.704 40.800 0.039 0.000 1.076 94 D HN -0.168 nan 8.370 nan 0.000 0.533 95 P HA -0.004 nan 4.420 nan 0.000 0.225 95 P C 1.018 178.208 177.300 -0.184 0.000 1.148 95 P CA 0.453 63.472 63.100 -0.136 0.000 0.779 95 P CB 0.260 31.904 31.700 -0.094 0.000 0.780 96 A N -1.794 120.895 122.820 -0.218 0.000 2.019 96 A HA -0.121 4.199 4.320 0.001 0.000 0.219 96 A C 0.355 177.527 177.584 -0.687 0.000 1.164 96 A CA 1.131 52.878 52.037 -0.483 0.000 0.644 96 A CB -1.029 17.589 19.000 -0.637 0.000 0.805 96 A HN 0.184 nan 8.150 nan 0.000 0.449 97 Y N -1.508 118.735 120.300 -0.095 0.000 2.350 97 Y HA 0.462 5.012 4.550 0.001 0.000 0.338 97 Y C 0.851 176.633 175.900 -0.197 0.000 0.961 97 Y CA -0.715 57.326 58.100 -0.098 0.000 1.100 97 Y CB 2.121 40.547 38.460 -0.057 0.000 1.179 97 Y HN -0.016 nan 8.280 nan 0.000 0.454 98 S N 2.555 118.225 115.700 -0.050 0.000 2.554 98 S HA 0.292 4.762 4.470 0.001 0.000 0.226 98 S C 0.228 174.784 174.600 -0.073 0.000 0.980 98 S CA -0.328 57.767 58.200 -0.175 0.000 0.939 98 S CB -0.007 63.121 63.200 -0.119 0.000 0.832 98 S HN 0.544 nan 8.310 nan 0.000 0.486 99 R N -0.387 120.122 120.500 0.016 0.000 2.686 99 R HA 0.428 4.769 4.340 0.001 0.000 0.286 99 R C -0.359 175.959 176.300 0.031 0.000 0.969 99 R CA -0.707 55.416 56.100 0.039 0.000 0.898 99 R CB 0.624 30.973 30.300 0.083 0.000 1.183 99 R HN 0.029 nan 8.270 nan 0.000 0.456 100 F N 1.860 121.870 119.950 0.100 0.000 2.202 100 F HA -0.196 4.331 4.527 0.000 0.000 0.301 100 F C 2.378 178.117 175.800 -0.101 0.000 1.082 100 F CA 1.449 59.418 58.000 -0.051 0.000 1.313 100 F CB -0.194 38.710 39.000 -0.160 0.000 1.024 100 F HN 0.562 nan 8.300 nan 0.000 0.495 101 M N -0.955 118.710 119.600 0.109 0.000 2.476 101 M HA -0.056 4.424 4.480 0.001 0.000 0.262 101 M C 1.134 177.398 176.300 -0.060 0.000 1.079 101 M CA 1.427 56.727 55.300 0.000 0.000 1.104 101 M CB -0.433 32.160 32.600 -0.013 0.000 1.409 101 M HN -0.123 nan 8.290 nan 0.000 0.467 102 D N 2.324 122.727 120.400 0.005 0.000 2.104 102 D HA -0.097 4.543 4.640 0.001 0.000 0.194 102 D C -0.564 175.650 176.300 -0.144 0.000 0.994 102 D CA 1.737 55.756 54.000 0.031 0.000 0.830 102 D CB -1.881 38.950 40.800 0.051 0.000 0.959 102 D HN 0.403 nan 8.370 nan 0.000 0.452 103 P HA -0.042 nan 4.420 nan 0.000 0.217 103 P C 1.961 179.013 177.300 -0.413 0.000 1.151 103 P CA 0.605 63.453 63.100 -0.420 0.000 0.828 103 P CB 0.126 31.443 31.700 -0.637 0.000 0.788 104 V N 0.488 120.179 119.914 -0.371 0.000 2.287 104 V HA -0.221 3.899 4.120 0.001 0.000 0.248 104 V C 2.747 178.958 176.094 0.194 0.000 1.053 104 V CA 1.741 64.017 62.300 -0.039 0.000 1.027 104 V CB -1.174 30.608 31.823 -0.068 0.000 0.646 104 V HN 0.028 nan 8.190 nan 0.000 0.447 105 L N -2.245 118.906 121.223 -0.119 0.000 2.162 105 L HA -0.044 4.296 4.340 0.001 0.000 0.205 105 L C 2.212 179.053 176.870 -0.048 0.000 1.086 105 L CA 1.424 56.083 54.840 -0.303 0.000 0.778 105 L CB -0.249 41.181 42.059 -1.049 0.000 0.928 105 L HN 0.359 nan 8.230 nan 0.000 0.446 106 Y N -1.465 118.972 120.300 0.229 0.000 2.652 106 Y HA 0.289 4.840 4.550 0.000 0.000 0.275 106 Y C 0.779 176.679 175.900 0.000 0.000 1.133 106 Y CA -0.946 57.239 58.100 0.143 0.000 1.246 106 Y CB 0.173 38.645 38.460 0.021 0.000 1.334 106 Y HN -0.163 nan 8.280 nan 0.000 0.493 107 L N 3.540 124.701 121.223 -0.104 0.000 2.283 107 L HA 0.234 4.574 4.340 0.001 0.000 0.287 107 L C 1.435 178.106 176.870 -0.332 0.000 1.073 107 L CA -0.284 54.445 54.840 -0.185 0.000 0.822 107 L CB 1.140 43.072 42.059 -0.212 0.000 1.186 107 L HN 0.223 nan 8.230 nan 0.000 0.436 108 K N 2.386 122.697 120.400 -0.149 0.000 2.209 108 K HA -0.103 4.217 4.320 0.001 0.000 0.204 108 K C 1.602 178.014 176.600 -0.314 0.000 1.048 108 K CA 1.289 57.416 56.287 -0.268 0.000 0.940 108 K CB -0.191 32.290 32.500 -0.032 0.000 0.729 108 K HN 0.710 nan 8.250 nan 0.000 0.451 109 G N 1.480 110.203 108.800 -0.129 0.000 2.446 109 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 109 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 109 G C 1.287 176.162 174.900 -0.042 0.000 1.168 109 G CA 0.836 45.905 45.100 -0.051 0.000 0.771 109 G HN 0.425 nan 8.290 nan 0.000 0.551 110 F N 1.283 121.109 119.950 -0.205 0.000 2.146 110 F HA -0.006 4.521 4.527 0.000 0.000 0.298 110 F C 2.622 178.362 175.800 -0.100 0.000 1.096 110 F CA 1.873 59.785 58.000 -0.146 0.000 1.275 110 F CB -0.447 38.433 39.000 -0.200 0.000 1.008 110 F HN 0.347 nan 8.300 nan 0.000 0.480 111 H N -0.606 118.324 119.070 -0.233 0.000 2.387 111 H HA -0.042 4.515 4.556 0.001 0.000 0.299 111 H C 2.355 177.491 175.328 -0.320 0.000 1.090 111 H CA 0.783 56.601 56.048 -0.384 0.000 1.332 111 H CB -0.251 29.153 29.762 -0.596 0.000 1.386 111 H HN 0.384 nan 8.280 nan 0.000 0.516 112 A N 0.943 123.613 122.820 -0.250 0.000 1.929 112 A HA -0.095 4.225 4.320 0.001 0.000 0.216 112 A C 2.321 179.963 177.584 0.097 0.000 1.176 112 A CA 0.998 53.072 52.037 0.062 0.000 0.628 112 A CB -0.549 18.504 19.000 0.088 0.000 0.816 112 A HN 0.291 nan 8.150 nan 0.000 0.444 113 I N -0.182 120.394 120.570 0.009 0.000 2.127 113 I HA -0.313 3.857 4.170 0.001 0.000 0.241 113 I C 2.605 178.782 176.117 0.100 0.000 1.075 113 I CA 1.453 62.783 61.300 0.051 0.000 1.334 113 I CB -0.286 37.720 38.000 0.010 0.000 1.040 113 I HN 0.322 nan 8.210 nan 0.000 0.405 114 Q N -0.051 119.769 119.800 0.035 0.000 2.172 114 Q HA -0.097 4.243 4.340 0.001 0.000 0.200 114 Q C 2.257 178.368 176.000 0.184 0.000 0.964 114 Q CA 1.576 57.489 55.803 0.183 0.000 0.855 114 Q CB -0.963 27.938 28.738 0.272 0.000 0.918 114 Q HN 0.474 nan 8.270 nan 0.000 0.444 115 T N 0.641 115.317 114.554 0.204 0.000 2.684 115 T HA -0.200 4.150 4.350 0.001 0.000 0.267 115 T C 1.712 176.442 174.700 0.050 0.000 1.036 115 T CA 1.859 64.047 62.100 0.147 0.000 1.148 115 T CB -0.408 68.640 68.868 0.300 0.000 0.863 115 T HN 0.495 nan 8.240 nan 0.000 0.436 116 H N 1.521 120.619 119.070 0.046 0.000 2.387 116 H HA 0.012 4.568 4.556 0.001 0.000 0.299 116 H C 2.363 177.697 175.328 0.010 0.000 1.099 116 H CA 1.552 57.614 56.048 0.024 0.000 1.315 116 H CB -0.061 29.713 29.762 0.020 0.000 1.380 116 H HN 0.219 nan 8.280 nan 0.000 0.513 117 R N -0.515 119.898 120.500 -0.146 0.000 2.081 117 R HA -0.106 4.234 4.340 0.001 0.000 0.235 117 R C 2.288 178.441 176.300 -0.246 0.000 1.131 117 R CA 1.336 57.322 56.100 -0.191 0.000 0.960 117 R CB -0.442 29.814 30.300 -0.074 0.000 0.856 117 R HN 0.326 nan 8.270 nan 0.000 0.436 118 L N 0.880 121.892 121.223 -0.352 0.000 2.027 118 L HA -0.053 4.287 4.340 0.001 0.000 0.206 118 L C 2.281 179.016 176.870 -0.226 0.000 1.074 118 L CA 1.973 56.549 54.840 -0.439 0.000 0.745 118 L CB -0.796 40.718 42.059 -0.907 0.000 0.898 118 L HN 0.108 nan 8.230 nan 0.000 0.433 119 A N -1.142 121.551 122.820 -0.210 0.000 1.883 119 A HA -0.334 3.986 4.320 0.001 0.000 0.217 119 A C 2.319 179.849 177.584 -0.089 0.000 1.186 119 A CA 1.958 53.921 52.037 -0.124 0.000 0.624 119 A CB -1.236 17.730 19.000 -0.056 0.000 0.822 119 A HN 0.737 nan 8.150 nan 0.000 0.444 120 H N -2.152 116.732 119.070 -0.311 0.000 2.319 120 H HA -0.242 4.314 4.556 0.000 0.000 0.297 120 H C 1.742 177.066 175.328 -0.006 0.000 1.097 120 H CA 2.480 58.408 56.048 -0.199 0.000 1.285 120 H CB -0.426 29.127 29.762 -0.350 0.000 1.368 120 H HN 0.709 nan 8.280 nan 0.000 0.495 121 W N 0.648 121.851 121.300 -0.161 0.000 2.381 121 W HA -0.135 4.525 4.660 0.000 0.000 0.301 121 W C 1.874 178.271 176.519 -0.204 0.000 1.205 121 W CA 1.630 58.860 57.345 -0.192 0.000 1.285 121 W CB -0.543 28.802 29.460 -0.191 0.000 1.133 121 W HN 0.235 nan 8.180 nan 0.000 0.521 122 L N -0.618 120.454 121.223 -0.252 0.000 2.017 122 L HA -0.262 4.078 4.340 0.001 0.000 0.208 122 L C 2.461 179.112 176.870 -0.365 0.000 1.073 122 L CA 1.810 56.384 54.840 -0.443 0.000 0.745 122 L CB -1.410 40.463 42.059 -0.309 0.000 0.894 122 L HN 0.031 nan 8.230 nan 0.000 0.432 123 Y N 1.058 121.149 120.300 -0.349 0.000 2.114 123 Y HA -0.351 4.199 4.550 0.000 0.000 0.282 123 Y C 2.619 178.324 175.900 -0.325 0.000 1.165 123 Y CA 1.913 59.823 58.100 -0.316 0.000 1.148 123 Y CB -0.055 38.258 38.460 -0.246 0.000 0.972 123 Y HN -0.032 nan 8.280 nan 0.000 0.504 124 K N -0.292 119.948 120.400 -0.267 0.000 2.097 124 K HA -0.167 4.153 4.320 0.001 0.000 0.206 124 K C 1.850 178.225 176.600 -0.375 0.000 1.049 124 K CA 1.463 57.567 56.287 -0.305 0.000 0.933 124 K CB -0.095 32.234 32.500 -0.284 0.000 0.717 124 K HN 0.340 nan 8.250 nan 0.000 0.442 125 Q N -0.698 118.790 119.800 -0.521 0.000 2.515 125 Q HA 0.033 4.373 4.340 0.001 0.000 0.212 125 Q C 0.900 176.663 176.000 -0.394 0.000 0.970 125 Q CA 1.024 56.515 55.803 -0.519 0.000 0.941 125 Q CB 0.597 28.852 28.738 -0.804 0.000 0.998 125 Q HN 0.539 nan 8.270 nan 0.000 0.518 126 G N 1.768 110.328 108.800 -0.400 0.000 2.148 126 G HA2 -0.329 3.631 3.960 0.001 0.000 0.254 126 G HA3 -0.329 3.631 3.960 0.001 0.000 0.254 126 G C 0.190 174.903 174.900 -0.311 0.000 0.981 126 G CA 0.109 44.995 45.100 -0.356 0.000 0.670 126 G HN 0.341 nan 8.290 nan 0.000 0.528 127 R N 0.303 120.609 120.500 -0.323 0.000 4.138 127 R HA 0.286 4.626 4.340 0.001 0.000 0.206 127 R C 1.668 177.837 176.300 -0.217 0.000 1.667 127 R CA -0.055 55.913 56.100 -0.221 0.000 1.481 127 R CB 0.115 30.293 30.300 -0.203 0.000 1.388 127 R HN 0.358 nan 8.270 nan 0.000 0.776 128 K N 0.463 120.683 120.400 -0.300 0.000 2.103 128 K HA -0.097 4.223 4.320 0.001 0.000 0.204 128 K C 0.936 177.279 176.600 -0.429 0.000 1.052 128 K CA 0.935 56.944 56.287 -0.463 0.000 0.945 128 K CB 0.217 32.398 32.500 -0.531 0.000 0.722 128 K HN 0.362 nan 8.250 nan 0.000 0.443 129 D N 0.679 121.005 120.400 -0.124 0.000 2.123 129 D HA -0.167 4.474 4.640 0.001 0.000 0.196 129 D C 1.777 178.140 176.300 0.104 0.000 0.992 129 D CA 1.111 55.138 54.000 0.044 0.000 0.833 129 D CB -0.106 40.718 40.800 0.041 0.000 0.954 129 D HN 0.045 nan 8.370 nan 0.000 0.455 130 F N 1.778 121.689 119.950 -0.065 0.000 2.171 130 F HA -0.090 4.437 4.527 0.000 0.000 0.300 130 F C 2.342 178.145 175.800 0.006 0.000 1.090 130 F CA 0.853 58.839 58.000 -0.022 0.000 1.293 130 F CB -0.501 38.453 39.000 -0.078 0.000 1.013 130 F HN -0.127 nan 8.300 nan 0.000 0.486 131 A N -0.872 122.036 122.820 0.147 0.000 1.898 131 A HA -0.205 4.115 4.320 0.001 0.000 0.216 131 A C 2.021 179.659 177.584 0.091 0.000 1.181 131 A CA 1.562 53.624 52.037 0.042 0.000 0.620 131 A CB -1.355 17.621 19.000 -0.040 0.000 0.819 131 A HN 0.420 nan 8.150 nan 0.000 0.442 132 Y N -1.843 118.526 120.300 0.116 0.000 2.293 132 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 132 Y C 2.247 178.173 175.900 0.043 0.000 1.137 132 Y CA 0.546 58.672 58.100 0.043 0.000 1.202 132 Y CB -1.259 37.230 38.460 0.048 0.000 0.990 132 Y HN 0.532 nan 8.280 nan 0.000 0.537 133 Y N 0.155 120.547 120.300 0.154 0.000 2.145 133 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 133 Y C 2.157 178.086 175.900 0.048 0.000 1.145 133 Y CA 1.463 59.591 58.100 0.047 0.000 1.148 133 Y CB -0.626 37.800 38.460 -0.055 0.000 0.981 133 Y HN 0.039 nan 8.280 nan 0.000 0.507 134 L N 0.049 121.367 121.223 0.157 0.000 2.017 134 L HA -0.271 4.070 4.340 0.001 0.000 0.208 134 L C 2.725 179.579 176.870 -0.026 0.000 1.073 134 L CA 1.927 56.810 54.840 0.071 0.000 0.745 134 L CB -0.757 41.395 42.059 0.155 0.000 0.894 134 L HN 0.325 nan 8.230 nan 0.000 0.432 135 Q N -0.452 119.363 119.800 0.025 0.000 2.077 135 Q HA -0.289 4.051 4.340 0.001 0.000 0.206 135 Q C 2.342 178.305 176.000 -0.061 0.000 0.989 135 Q CA 2.446 58.258 55.803 0.014 0.000 0.853 135 Q CB -0.121 28.642 28.738 0.041 0.000 0.907 135 Q HN 0.402 nan 8.270 nan 0.000 0.418 136 S N -0.422 115.205 115.700 -0.121 0.000 2.355 136 S HA -0.184 4.286 4.470 0.001 0.000 0.222 136 S C 1.975 176.414 174.600 -0.270 0.000 1.031 136 S CA 1.363 59.451 58.200 -0.186 0.000 0.993 136 S CB -0.241 62.833 63.200 -0.210 0.000 0.859 136 S HN 0.389 nan 8.310 nan 0.000 0.453 137 R N 1.183 121.437 120.500 -0.411 0.000 2.073 137 R HA 0.026 4.367 4.340 0.001 0.000 0.234 137 R C 2.648 178.741 176.300 -0.344 0.000 1.134 137 R CA 2.009 57.853 56.100 -0.427 0.000 0.952 137 R CB -1.193 28.800 30.300 -0.512 0.000 0.850 137 R HN 0.444 nan 8.270 nan 0.000 0.433 138 S N -0.910 114.637 115.700 -0.256 0.000 2.368 138 S HA -0.131 4.339 4.470 0.001 0.000 0.225 138 S C 2.047 176.596 174.600 -0.086 0.000 1.030 138 S CA 1.679 59.758 58.200 -0.201 0.000 0.999 138 S CB -0.579 62.672 63.200 0.085 0.000 0.844 138 S HN 0.472 nan 8.310 nan 0.000 0.459 139 S N 0.172 115.833 115.700 -0.065 0.000 2.383 139 S HA -0.096 4.375 4.470 0.001 0.000 0.229 139 S C 2.085 176.656 174.600 -0.048 0.000 1.030 139 S CA 1.889 60.072 58.200 -0.029 0.000 1.002 139 S CB -0.721 62.454 63.200 -0.042 0.000 0.829 139 S HN 0.643 nan 8.310 nan 0.000 0.467 140 S N -0.263 115.370 115.700 -0.112 0.000 2.414 140 S HA 0.123 4.593 4.470 0.001 0.000 0.227 140 S C 1.624 176.166 174.600 -0.096 0.000 1.022 140 S CA 0.773 58.910 58.200 -0.105 0.000 0.958 140 S CB -0.189 62.924 63.200 -0.145 0.000 0.797 140 S HN 0.521 nan 8.310 nan 0.000 0.493 141 I N -0.104 120.355 120.570 -0.186 0.000 3.172 141 I HA 0.228 4.398 4.170 0.001 0.000 0.278 141 I C 0.891 177.019 176.117 0.018 0.000 1.174 141 I CA 0.687 61.871 61.300 -0.192 0.000 1.445 141 I CB -0.875 36.846 38.000 -0.464 0.000 1.175 141 I HN 0.288 nan 8.210 nan 0.000 0.447 142 F N 1.084 121.072 119.950 0.062 0.000 2.721 142 F HA 0.205 4.732 4.527 0.000 0.000 0.301 142 F C 0.885 176.722 175.800 0.062 0.000 1.096 142 F CA -0.505 57.545 58.000 0.083 0.000 1.308 142 F CB -0.684 38.376 39.000 0.100 0.000 1.086 142 F HN 0.020 nan 8.300 nan 0.000 0.587 143 Q N -0.008 119.903 119.800 0.184 0.000 2.480 143 Q HA -0.204 4.136 4.340 0.001 0.000 0.265 143 Q C 0.028 176.095 176.000 0.112 0.000 1.072 143 Q CA 1.211 57.082 55.803 0.114 0.000 1.018 143 Q CB -2.599 26.199 28.738 0.101 0.000 1.433 143 Q HN 0.446 nan 8.270 nan 0.000 0.513 144 T N -2.968 111.671 114.554 0.143 0.000 2.772 144 T HA 0.503 4.853 4.350 0.001 0.000 0.288 144 T C -0.574 174.171 174.700 0.075 0.000 0.994 144 T CA -0.949 61.217 62.100 0.110 0.000 0.951 144 T CB 1.763 70.722 68.868 0.152 0.000 0.933 144 T HN 0.078 nan 8.240 nan 0.000 0.447 145 D N 3.759 124.181 120.400 0.036 0.000 2.473 145 D HA 0.335 4.975 4.640 0.001 0.000 0.226 145 D C -0.560 175.742 176.300 0.003 0.000 1.089 145 D CA -0.748 53.262 54.000 0.017 0.000 0.883 145 D CB 0.148 40.950 40.800 0.003 0.000 1.029 145 D HN 0.631 nan 8.370 nan 0.000 0.517 146 I N 3.676 124.254 120.570 0.015 0.000 2.382 146 I HA 0.120 4.291 4.170 0.001 0.000 0.286 146 I C 0.483 176.628 176.117 0.046 0.000 1.002 146 I CA -0.980 60.307 61.300 -0.021 0.000 1.135 146 I CB 1.455 39.401 38.000 -0.091 0.000 1.288 146 I HN 0.312 nan 8.210 nan 0.000 0.448 147 H N 8.606 127.652 119.070 -0.039 0.000 2.964 147 H HA 0.071 4.627 4.556 0.001 0.000 0.328 147 H C -1.816 173.555 175.328 0.072 0.000 1.030 147 H CA -0.972 55.079 56.048 0.005 0.000 1.445 147 H CB 1.602 31.341 29.762 -0.039 0.000 1.449 147 H HN 0.345 nan 8.280 nan 0.000 0.581 148 P HA -0.107 nan 4.420 nan 0.000 0.221 148 P C 0.806 178.164 177.300 0.096 0.000 1.145 148 P CA 1.623 64.698 63.100 -0.042 0.000 0.795 148 P CB 0.140 31.642 31.700 -0.331 0.000 0.775 149 A N -0.835 122.031 122.820 0.077 0.000 2.169 149 A HA 0.340 4.660 4.320 0.001 0.000 0.212 149 A C 1.296 179.054 177.584 0.289 0.000 1.153 149 A CA 0.374 52.481 52.037 0.117 0.000 0.756 149 A CB -1.000 18.006 19.000 0.010 0.000 0.813 149 A HN 0.231 nan 8.150 nan 0.000 0.471 150 A N 0.493 123.469 122.820 0.259 0.000 2.466 150 A HA 0.469 4.789 4.320 0.001 0.000 0.238 150 A C 0.348 177.965 177.584 0.055 0.000 1.074 150 A CA -0.085 52.008 52.037 0.093 0.000 0.774 150 A CB 0.086 19.046 19.000 -0.067 0.000 1.015 150 A HN 0.501 nan 8.150 nan 0.000 0.498 151 R N 1.428 121.912 120.500 -0.026 0.000 2.409 151 R HA 0.496 4.836 4.340 0.001 0.000 0.313 151 R C -1.480 174.786 176.300 -0.057 0.000 0.953 151 R CA -0.333 55.717 56.100 -0.083 0.000 0.849 151 R CB 1.203 31.503 30.300 0.002 0.000 1.171 151 R HN 0.632 nan 8.270 nan 0.000 0.458 152 L N 2.094 123.291 121.223 -0.042 0.000 2.322 152 L HA 0.512 4.852 4.340 0.001 0.000 0.281 152 L C 0.993 177.882 176.870 0.031 0.000 1.014 152 L CA -0.859 53.974 54.840 -0.011 0.000 0.815 152 L CB 1.839 43.894 42.059 -0.007 0.000 1.247 152 L HN 0.695 nan 8.230 nan 0.000 0.421 153 G N 1.448 110.269 108.800 0.036 0.000 2.553 153 G HA2 0.371 4.331 3.960 0.001 0.000 0.278 153 G HA3 0.371 4.331 3.960 0.001 0.000 0.278 153 G C 0.090 175.029 174.900 0.065 0.000 1.349 153 G CA -0.227 44.905 45.100 0.053 0.000 1.037 153 G HN 0.660 nan 8.290 nan 0.000 0.508 154 S N -2.345 113.393 115.700 0.064 0.000 2.730 154 S HA 0.527 4.998 4.470 0.001 0.000 0.284 154 S C 1.091 175.718 174.600 0.044 0.000 1.153 154 S CA 0.376 58.605 58.200 0.049 0.000 0.995 154 S CB 1.106 64.323 63.200 0.028 0.000 1.058 154 S HN 2.316 nan 8.310 nan 0.000 0.552 155 G N -0.199 108.616 108.800 0.025 0.000 2.356 155 G HA2 -0.210 3.750 3.960 0.001 0.000 0.296 155 G HA3 -0.210 3.750 3.960 0.001 0.000 0.296 155 G C -0.369 174.585 174.900 0.090 0.000 1.022 155 G CA 0.483 45.610 45.100 0.045 0.000 0.961 155 G HN 1.065 nan 8.290 nan 0.000 0.510 156 L N 0.193 121.483 121.223 0.111 0.000 2.305 156 L HA 0.804 5.144 4.340 0.001 0.000 0.281 156 L C -0.283 176.726 176.870 0.231 0.000 1.085 156 L CA -1.488 53.435 54.840 0.138 0.000 0.813 156 L CB 0.768 42.886 42.059 0.099 0.000 1.157 156 L HN 0.152 nan 8.230 nan 0.000 0.436 157 F N 6.661 126.637 119.950 0.044 0.000 2.347 157 F HA 0.448 4.976 4.527 0.000 0.000 0.366 157 F C -1.179 174.638 175.800 0.028 0.000 1.107 157 F CA -1.357 56.667 58.000 0.041 0.000 1.058 157 F CB 0.873 39.891 39.000 0.031 0.000 1.236 157 F HN 0.298 nan 8.300 nan 0.000 0.456 158 L N 6.046 127.296 121.223 0.044 0.000 2.328 158 L HA 0.245 4.585 4.340 0.001 0.000 0.280 158 L C -0.382 176.289 176.870 -0.332 0.000 1.111 158 L CA -0.159 54.605 54.840 -0.127 0.000 0.909 158 L CB -0.014 42.039 42.059 -0.010 0.000 1.277 158 L HN 0.438 nan 8.230 nan 0.000 0.433 159 D N 2.966 122.946 120.400 -0.700 0.000 2.295 159 D HA 0.179 4.819 4.640 0.001 0.000 0.248 159 D C 0.932 177.071 176.300 -0.268 0.000 1.154 159 D CA 0.453 53.961 54.000 -0.821 0.000 0.857 159 D CB 0.398 40.504 40.800 -1.155 0.000 1.117 159 D HN 0.498 nan 8.370 nan 0.000 0.468 160 H N 3.529 122.595 119.070 -0.007 0.000 4.919 160 H HA -0.387 4.169 4.556 0.000 0.000 0.068 160 H C 1.408 176.762 175.328 0.043 0.000 0.578 160 H CA 2.214 58.282 56.048 0.033 0.000 1.013 160 H CB -1.528 28.230 29.762 -0.006 0.000 0.454 160 H HN 0.667 nan 8.280 nan 0.000 0.774 161 A N -0.710 122.224 122.820 0.190 0.000 3.746 161 A HA -0.281 4.039 4.320 0.001 0.000 0.242 161 A C 1.083 178.750 177.584 0.138 0.000 0.736 161 A CA 2.184 54.289 52.037 0.114 0.000 1.370 161 A CB -2.443 16.595 19.000 0.063 0.000 1.130 161 A HN 0.785 nan 8.150 nan 0.000 0.696 162 T N 0.551 115.196 114.554 0.153 0.000 2.800 162 T HA 0.439 4.789 4.350 0.001 0.000 0.283 162 T C 1.845 176.616 174.700 0.119 0.000 0.999 162 T CA 1.895 64.069 62.100 0.122 0.000 1.176 162 T CB 0.245 69.164 68.868 0.085 0.000 0.973 162 T HN 2.395 nan 8.240 nan 0.000 0.519 163 G N 2.086 110.937 108.800 0.086 0.000 2.175 163 G HA2 -0.224 3.736 3.960 0.001 0.000 0.244 163 G HA3 -0.224 3.736 3.960 0.001 0.000 0.244 163 G C 0.081 175.006 174.900 0.042 0.000 0.982 163 G CA -0.092 45.045 45.100 0.061 0.000 0.641 163 G HN 0.816 nan 8.290 nan 0.000 0.527 164 L N 1.425 122.676 121.223 0.046 0.000 2.540 164 L HA 0.518 4.858 4.340 0.001 0.000 0.276 164 L C 0.204 177.076 176.870 0.004 0.000 1.212 164 L CA 0.300 55.150 54.840 0.018 0.000 0.893 164 L CB 1.066 43.135 42.059 0.017 0.000 1.138 164 L HN 0.188 nan 8.230 nan 0.000 0.491 165 V N 6.190 126.094 119.914 -0.018 0.000 2.482 165 V HA 0.446 4.566 4.120 0.001 0.000 0.295 165 V C -0.650 175.403 176.094 -0.069 0.000 1.026 165 V CA -0.609 61.671 62.300 -0.034 0.000 0.856 165 V CB 1.853 33.658 31.823 -0.029 0.000 1.001 165 V HN 0.530 nan 8.190 nan 0.000 0.424 166 V N 4.117 123.977 119.914 -0.089 0.000 2.444 166 V HA 0.700 4.821 4.120 0.001 0.000 0.294 166 V C 0.792 176.770 176.094 -0.193 0.000 1.022 166 V CA -0.379 61.837 62.300 -0.139 0.000 0.850 166 V CB 1.728 33.468 31.823 -0.138 0.000 0.992 166 V HN 0.894 nan 8.190 nan 0.000 0.426 167 G N 1.974 110.529 108.800 -0.407 0.000 2.599 167 G HA2 0.291 4.251 3.960 0.001 0.000 0.264 167 G HA3 0.291 4.251 3.960 0.001 0.000 0.264 167 G C 0.695 175.340 174.900 -0.426 0.000 1.200 167 G CA -0.014 44.630 45.100 -0.760 0.000 0.896 167 G HN 0.867 nan 8.290 nan 0.000 0.536 168 E N -1.063 118.949 120.200 -0.314 0.000 2.171 168 E HA -0.202 4.149 4.350 0.001 0.000 0.197 168 E C 1.912 178.517 176.600 0.007 0.000 0.997 168 E CA 1.788 58.005 56.400 -0.305 0.000 0.810 168 E CB 0.001 29.360 29.700 -0.568 0.000 0.738 168 E HN 0.511 nan 8.360 nan 0.000 0.467 169 T N -2.459 112.260 114.554 0.276 0.000 3.129 169 T HA 0.560 4.910 4.350 0.001 0.000 0.267 169 T C 0.237 175.025 174.700 0.147 0.000 1.018 169 T CA -0.056 62.150 62.100 0.176 0.000 0.903 169 T CB 0.777 69.706 68.868 0.102 0.000 1.067 169 T HN 0.251 nan 8.240 nan 0.000 0.549 170 A N 1.067 123.952 122.820 0.108 0.000 2.351 170 A HA 0.685 5.005 4.320 0.001 0.000 0.257 170 A C -0.201 177.400 177.584 0.028 0.000 1.087 170 A CA -0.459 51.612 52.037 0.056 0.000 0.798 170 A CB 0.581 19.570 19.000 -0.020 0.000 1.033 170 A HN 0.431 nan 8.150 nan 0.000 0.488 171 V N 1.820 121.748 119.914 0.023 0.000 2.623 171 V HA 0.449 4.570 4.120 0.001 0.000 0.304 171 V C -0.710 175.388 176.094 0.006 0.000 1.054 171 V CA -0.488 61.822 62.300 0.017 0.000 0.882 171 V CB 1.734 33.577 31.823 0.034 0.000 1.002 171 V HN 0.664 nan 8.190 nan 0.000 0.424 172 V N 4.176 124.087 119.914 -0.005 0.000 2.409 172 V HA 0.461 4.581 4.120 0.001 0.000 0.291 172 V C 0.194 176.298 176.094 0.017 0.000 1.020 172 V CA -0.595 61.706 62.300 0.001 0.000 0.848 172 V CB 1.586 33.400 31.823 -0.015 0.000 0.990 172 V HN 0.934 nan 8.190 nan 0.000 0.430 173 E N 1.974 122.190 120.200 0.026 0.000 3.188 173 E HA 0.259 4.610 4.350 0.001 0.000 0.262 173 E C -0.830 175.795 176.600 0.041 0.000 1.341 173 E CA -0.835 55.586 56.400 0.035 0.000 1.140 173 E CB 0.556 30.277 29.700 0.035 0.000 1.306 173 E HN 0.630 nan 8.360 nan 0.000 0.694 174 D N 0.380 120.807 120.400 0.046 0.000 2.344 174 D HA 0.076 4.716 4.640 0.001 0.000 0.244 174 D C -0.393 175.939 176.300 0.053 0.000 1.134 174 D CA 0.150 54.181 54.000 0.052 0.000 0.930 174 D CB 0.281 41.114 40.800 0.056 0.000 1.175 174 D HN 0.441 nan 8.370 nan 0.000 0.437 175 N N -1.289 117.447 118.700 0.060 0.000 2.740 175 N HA -0.153 4.587 4.740 0.001 0.000 0.248 175 N C -0.884 174.670 175.510 0.073 0.000 1.062 175 N CA -0.067 53.023 53.050 0.067 0.000 0.704 175 N CB -0.860 37.662 38.487 0.058 0.000 0.968 175 N HN 0.067 nan 8.380 nan 0.000 0.547 176 V N 0.078 120.036 119.914 0.073 0.000 2.743 176 V HA 0.550 4.671 4.120 0.001 0.000 0.301 176 V C 0.617 176.767 176.094 0.092 0.000 1.057 176 V CA -0.312 62.028 62.300 0.066 0.000 1.006 176 V CB 1.974 33.823 31.823 0.044 0.000 1.024 176 V HN 0.198 nan 8.190 nan 0.000 0.473 177 S N 4.006 119.752 115.700 0.076 0.000 2.521 177 S HA 0.742 5.213 4.470 0.001 0.000 0.295 177 S C -0.715 173.869 174.600 -0.028 0.000 1.098 177 S CA -0.423 57.814 58.200 0.062 0.000 0.999 177 S CB 1.329 64.601 63.200 0.120 0.000 1.034 177 S HN 0.501 nan 8.310 nan 0.000 0.483 178 I N 3.110 123.621 120.570 -0.099 0.000 2.499 178 I HA 0.358 4.528 4.170 0.001 0.000 0.288 178 I C -0.969 175.054 176.117 -0.157 0.000 1.048 178 I CA -0.679 60.561 61.300 -0.100 0.000 1.062 178 I CB 1.576 39.536 38.000 -0.065 0.000 1.238 178 I HN 0.354 nan 8.210 nan 0.000 0.426 179 L N 4.949 126.086 121.223 -0.142 0.000 2.488 179 L HA 0.355 4.695 4.340 0.001 0.000 0.249 179 L C 0.658 177.464 176.870 -0.107 0.000 1.151 179 L CA -0.447 54.306 54.840 -0.145 0.000 0.806 179 L CB 0.272 42.194 42.059 -0.227 0.000 1.261 179 L HN 0.513 nan 8.230 nan 0.000 0.484 180 H N 0.192 119.278 119.070 0.028 0.000 2.852 180 H HA 0.204 4.760 4.556 0.001 0.000 0.362 180 H C 0.796 176.128 175.328 0.007 0.000 1.122 180 H CA 0.038 56.104 56.048 0.031 0.000 1.419 180 H CB 0.015 29.811 29.762 0.058 0.000 1.401 180 H HN 0.754 nan 8.280 nan 0.000 0.609 181 G N 1.332 110.171 108.800 0.064 0.000 2.148 181 G HA2 -0.267 3.693 3.960 0.001 0.000 0.254 181 G HA3 -0.267 3.693 3.960 0.001 0.000 0.254 181 G C -0.046 174.838 174.900 -0.027 0.000 0.981 181 G CA 0.182 45.294 45.100 0.020 0.000 0.670 181 G HN 0.654 nan 8.290 nan 0.000 0.528 182 V N 1.077 120.969 119.914 -0.036 0.000 2.546 182 V HA 0.607 4.728 4.120 0.001 0.000 0.284 182 V C 0.687 176.764 176.094 -0.029 0.000 1.050 182 V CA 0.292 62.566 62.300 -0.044 0.000 0.981 182 V CB 1.693 33.482 31.823 -0.056 0.000 0.990 182 V HN 0.295 nan 8.190 nan 0.000 0.474 183 T N 6.622 121.160 114.554 -0.027 0.000 2.770 183 T HA 0.529 4.879 4.350 0.001 0.000 0.283 183 T C -0.223 174.460 174.700 -0.028 0.000 0.988 183 T CA -0.309 61.775 62.100 -0.027 0.000 0.957 183 T CB 0.699 69.558 68.868 -0.016 0.000 0.930 183 T HN 0.385 nan 8.240 nan 0.000 0.443 184 L N 3.780 124.976 121.223 -0.045 0.000 2.353 184 L HA 0.613 4.953 4.340 0.001 0.000 0.269 184 L C 0.881 177.712 176.870 -0.065 0.000 1.085 184 L CA -0.473 54.343 54.840 -0.039 0.000 0.938 184 L CB 0.063 42.092 42.059 -0.050 0.000 1.312 184 L HN 0.791 nan 8.230 nan 0.000 0.429 185 G N 0.896 109.704 108.800 0.014 0.000 3.243 185 G HA2 0.786 4.747 3.960 0.001 0.000 0.248 185 G HA3 0.786 4.747 3.960 0.001 0.000 0.248 185 G C -0.735 174.336 174.900 0.284 0.000 1.267 185 G CA -0.264 44.881 45.100 0.075 0.000 0.906 185 G HN 0.461 nan 8.290 nan 0.000 0.592 193 D N 0.683 121.049 120.400 -0.056 0.000 2.382 193 D HA 0.331 4.971 4.640 0.001 0.000 0.259 193 D C 1.396 177.622 176.300 -0.123 0.000 1.224 193 D CA 0.170 54.130 54.000 -0.066 0.000 0.894 193 D CB 0.562 41.347 40.800 -0.025 0.000 1.127 193 D HN 0.545 nan 8.370 nan 0.000 0.487 194 R N 1.455 121.807 120.500 -0.246 0.000 2.519 194 R HA 0.170 4.510 4.340 0.001 0.000 0.375 194 R C -0.487 175.583 176.300 -0.383 0.000 0.926 194 R CA -0.419 55.481 56.100 -0.332 0.000 1.166 194 R CB 0.131 30.192 30.300 -0.399 0.000 1.626 194 R HN 0.338 nan 8.270 nan 0.000 0.529 195 H N 0.480 119.541 119.070 -0.016 0.000 2.834 195 H HA 0.509 5.065 4.556 0.001 0.000 0.369 195 H C -2.766 172.556 175.328 -0.011 0.000 1.174 195 H CA -2.480 53.558 56.048 -0.017 0.000 1.165 195 H CB 2.269 32.016 29.762 -0.025 0.000 1.820 195 H HN -0.088 nan 8.280 nan 0.000 0.558 196 P HA 0.069 nan 4.420 nan 0.000 0.274 196 P C -0.969 176.360 177.300 0.048 0.000 1.231 196 P CA -0.485 62.653 63.100 0.063 0.000 0.790 196 P CB 0.688 32.413 31.700 0.041 0.000 0.951 197 K N 2.798 123.220 120.400 0.036 0.000 2.389 197 K HA 0.418 4.738 4.320 0.001 0.000 0.261 197 K C -0.444 176.172 176.600 0.027 0.000 1.014 197 K CA -0.448 55.857 56.287 0.031 0.000 0.920 197 K CB 0.765 33.284 32.500 0.032 0.000 1.149 197 K HN 0.356 nan 8.250 nan 0.000 0.444 198 I N 4.190 124.773 120.570 0.022 0.000 2.304 198 I HA 0.286 4.456 4.170 0.001 0.000 0.291 198 I C 0.804 176.937 176.117 0.027 0.000 1.018 198 I CA -0.676 60.636 61.300 0.021 0.000 1.260 198 I CB 0.520 38.528 38.000 0.013 0.000 1.390 198 I HN 0.210 nan 8.210 nan 0.000 0.475 199 R N 3.708 124.227 120.500 0.032 0.000 2.580 199 R HA 0.253 4.593 4.340 0.001 0.000 0.267 199 R C 0.196 176.519 176.300 0.037 0.000 1.125 199 R CA -0.767 55.355 56.100 0.036 0.000 1.188 199 R CB 0.433 30.757 30.300 0.041 0.000 1.155 199 R HN 0.637 nan 8.270 nan 0.000 0.586 200 Q N -0.533 119.290 119.800 0.037 0.000 2.392 200 Q HA 0.290 4.631 4.340 0.001 0.000 0.262 200 Q C 0.635 176.660 176.000 0.043 0.000 1.003 200 Q CA 0.932 56.758 55.803 0.039 0.000 0.888 200 Q CB 0.511 29.271 28.738 0.037 0.000 1.260 200 Q HN 0.801 nan 8.270 nan 0.000 0.435 201 G N 1.174 110.002 108.800 0.046 0.000 2.162 201 G HA2 -0.238 3.723 3.960 0.001 0.000 0.260 201 G HA3 -0.238 3.723 3.960 0.001 0.000 0.260 201 G C -0.065 174.864 174.900 0.049 0.000 0.976 201 G CA 0.022 45.151 45.100 0.049 0.000 0.655 201 G HN 0.664 nan 8.290 nan 0.000 0.533 202 V N 0.919 120.860 119.914 0.045 0.000 2.686 202 V HA 0.540 4.660 4.120 0.001 0.000 0.295 202 V C 0.630 176.745 176.094 0.036 0.000 1.055 202 V CA -0.083 62.239 62.300 0.038 0.000 1.050 202 V CB 1.612 33.453 31.823 0.031 0.000 0.984 202 V HN 0.501 nan 8.190 nan 0.000 0.482 203 L N 6.793 128.034 121.223 0.029 0.000 2.296 203 L HA 0.603 4.943 4.340 0.001 0.000 0.286 203 L C -0.501 176.369 176.870 0.001 0.000 1.023 203 L CA 0.253 55.105 54.840 0.021 0.000 0.812 203 L CB 1.109 43.184 42.059 0.028 0.000 1.223 203 L HN 0.517 nan 8.230 nan 0.000 0.421 204 I N 5.571 126.131 120.570 -0.017 0.000 2.354 204 I HA 0.444 4.614 4.170 0.001 0.000 0.286 204 I C 0.923 177.004 176.117 -0.060 0.000 1.007 204 I CA -0.546 60.734 61.300 -0.034 0.000 1.167 204 I CB 1.382 39.361 38.000 -0.036 0.000 1.320 204 I HN 0.765 nan 8.210 nan 0.000 0.458 205 G N 4.115 112.880 108.800 -0.058 0.000 2.634 205 G HA2 0.492 4.453 3.960 0.001 0.000 0.255 205 G HA3 0.492 4.453 3.960 0.001 0.000 0.255 205 G C 0.132 174.947 174.900 -0.141 0.000 1.205 205 G CA -0.508 44.542 45.100 -0.084 0.000 0.884 205 G HN 0.781 nan 8.290 nan 0.000 0.549 206 A N -0.832 121.861 122.820 -0.212 0.000 2.546 206 A HA 0.496 4.817 4.320 0.001 0.000 0.243 206 A C 1.671 179.131 177.584 -0.206 0.000 1.063 206 A CA 1.246 53.055 52.037 -0.380 0.000 0.757 206 A CB -0.516 18.183 19.000 -0.501 0.000 0.991 206 A HN 2.602 nan 8.150 nan 0.000 0.503 207 G N 0.864 109.558 108.800 -0.177 0.000 2.184 207 G HA2 0.117 4.078 3.960 0.001 0.000 0.264 207 G HA3 0.117 4.078 3.960 0.001 0.000 0.264 207 G C 0.625 175.490 174.900 -0.058 0.000 0.975 207 G CA 0.563 45.615 45.100 -0.080 0.000 0.642 207 G HN 2.233 nan 8.290 nan 0.000 0.536 208 A N 0.048 122.828 122.820 -0.067 0.000 2.445 208 A HA 0.584 4.905 4.320 0.001 0.000 0.242 208 A C 0.498 178.063 177.584 -0.031 0.000 1.075 208 A CA 0.374 52.385 52.037 -0.043 0.000 0.777 208 A CB 0.413 19.387 19.000 -0.042 0.000 1.013 208 A HN 0.375 nan 8.150 nan 0.000 0.493 209 K N 2.261 122.650 120.400 -0.019 0.000 2.358 209 K HA 0.575 4.895 4.320 0.001 0.000 0.260 209 K C -1.434 175.163 176.600 -0.005 0.000 0.956 209 K CA -0.072 56.208 56.287 -0.011 0.000 0.834 209 K CB 1.581 34.078 32.500 -0.006 0.000 1.102 209 K HN 0.546 nan 8.250 nan 0.000 0.431 210 I N 4.154 124.723 120.570 -0.002 0.000 2.410 210 I HA 0.370 4.540 4.170 0.001 0.000 0.286 210 I C -0.609 175.520 176.117 0.020 0.000 1.009 210 I CA -0.659 60.645 61.300 0.006 0.000 1.111 210 I CB 1.052 39.054 38.000 0.003 0.000 1.262 210 I HN 0.278 nan 8.210 nan 0.000 0.443 211 L N 6.089 127.327 121.223 0.024 0.000 2.385 211 L HA 0.928 5.269 4.340 0.001 0.000 0.273 211 L C 0.314 177.204 176.870 0.032 0.000 0.990 211 L CA -0.603 54.260 54.840 0.038 0.000 0.821 211 L CB 1.881 43.957 42.059 0.027 0.000 1.279 211 L HN 0.837 nan 8.230 nan 0.000 0.412 212 G N 2.121 110.947 108.800 0.043 0.000 2.592 212 G HA2 -0.227 3.733 3.960 0.001 0.000 0.684 212 G HA3 -0.227 3.733 3.960 0.001 0.000 0.684 212 G C -0.762 174.142 174.900 0.008 0.000 1.291 212 G CA -0.758 44.347 45.100 0.008 0.000 0.891 212 G HN 0.677 nan 8.290 nan 0.000 0.544 213 N N 0.690 119.379 118.700 -0.018 0.000 3.178 213 N HA 0.371 5.111 4.740 0.001 0.000 0.300 213 N C 0.567 176.079 175.510 0.004 0.000 1.242 213 N CA 0.263 53.307 53.050 -0.010 0.000 1.192 213 N CB -1.011 37.459 38.487 -0.028 0.000 1.463 213 N HN 0.811 nan 8.380 nan 0.000 0.539 214 I N -1.645 118.934 120.570 0.014 0.000 2.910 214 I HA 0.551 4.721 4.170 0.001 0.000 0.310 214 I C -0.386 175.743 176.117 0.021 0.000 1.043 214 I CA -1.276 60.033 61.300 0.015 0.000 1.053 214 I CB 1.943 39.951 38.000 0.013 0.000 1.242 214 I HN 0.131 nan 8.210 nan 0.000 0.452 215 Q N 2.360 122.172 119.800 0.021 0.000 2.345 215 Q HA 0.709 5.049 4.340 0.001 0.000 0.268 215 Q C -1.870 174.145 176.000 0.025 0.000 1.054 215 Q CA -0.917 54.901 55.803 0.025 0.000 0.835 215 Q CB 2.555 31.310 28.738 0.029 0.000 1.339 215 Q HN 0.596 nan 8.270 nan 0.000 0.447 216 V N 2.523 122.453 119.914 0.027 0.000 2.347 216 V HA 0.510 4.630 4.120 0.001 0.000 0.280 216 V C 0.670 176.788 176.094 0.040 0.000 1.021 216 V CA -0.304 62.012 62.300 0.027 0.000 0.847 216 V CB 1.028 32.863 31.823 0.021 0.000 0.990 216 V HN 0.914 nan 8.190 nan 0.000 0.444 217 G N 3.423 112.255 108.800 0.053 0.000 2.614 217 G HA2 0.222 4.182 3.960 0.001 0.000 0.239 217 G HA3 0.222 4.182 3.960 0.001 0.000 0.239 217 G C 0.050 175.006 174.900 0.093 0.000 1.240 217 G CA -0.112 45.042 45.100 0.090 0.000 0.842 217 G HN 0.710 nan 8.290 nan 0.000 0.584 221 K N 1.612 122.020 120.400 0.013 0.000 2.270 221 K HA 0.571 4.891 4.320 0.001 0.000 0.255 221 K C -1.082 175.518 176.600 0.001 0.000 0.936 221 K CA -0.740 55.552 56.287 0.009 0.000 0.809 221 K CB 1.531 34.036 32.500 0.010 0.000 1.131 221 K HN 0.451 nan 8.250 nan 0.000 0.427 222 I N 2.337 122.905 120.570 -0.004 0.000 2.354 222 I HA 0.207 4.378 4.170 0.001 0.000 0.286 222 I C 0.593 176.700 176.117 -0.017 0.000 1.007 222 I CA -0.788 60.505 61.300 -0.011 0.000 1.167 222 I CB 0.844 38.835 38.000 -0.014 0.000 1.320 222 I HN 0.635 nan 8.210 nan 0.000 0.458 223 A N 5.055 127.866 122.820 -0.015 0.000 2.520 223 A HA 0.459 4.779 4.320 0.001 0.000 0.235 223 A C 0.964 178.531 177.584 -0.027 0.000 1.065 223 A CA -0.042 51.985 52.037 -0.017 0.000 0.764 223 A CB 0.182 19.175 19.000 -0.012 0.000 1.002 223 A HN 0.959 nan 8.150 nan 0.000 0.502 224 A N 1.255 124.055 122.820 -0.033 0.000 2.608 224 A HA 0.416 4.736 4.320 0.001 0.000 0.239 224 A C 1.789 179.353 177.584 -0.034 0.000 1.018 224 A CA 1.171 53.181 52.037 -0.045 0.000 0.766 224 A CB -0.969 18.008 19.000 -0.038 0.000 0.928 224 A HN 2.839 nan 8.150 nan 0.000 0.512 225 G N 2.057 110.833 108.800 -0.040 0.000 2.184 225 G HA2 -0.231 3.730 3.960 0.001 0.000 0.264 225 G HA3 -0.231 3.730 3.960 0.001 0.000 0.264 225 G C 0.528 175.416 174.900 -0.020 0.000 0.975 225 G CA 0.534 45.618 45.100 -0.027 0.000 0.642 225 G HN 1.363 nan 8.290 nan 0.000 0.536 226 S N -0.824 114.863 115.700 -0.022 0.000 2.572 226 S HA 0.452 4.922 4.470 0.001 0.000 0.279 226 S C 0.410 175.002 174.600 -0.014 0.000 1.341 226 S CA 0.074 58.265 58.200 -0.016 0.000 1.043 226 S CB 2.074 65.265 63.200 -0.016 0.000 0.887 226 S HN 0.759 nan 8.310 nan 0.000 0.516 227 V N 3.656 123.564 119.914 -0.009 0.000 2.349 227 V HA 0.288 4.409 4.120 0.001 0.000 0.284 227 V C -0.484 175.608 176.094 -0.004 0.000 1.014 227 V CA -0.625 61.672 62.300 -0.006 0.000 0.826 227 V CB 1.370 33.191 31.823 -0.004 0.000 1.009 227 V HN 0.659 nan 8.190 nan 0.000 0.431 228 V N 7.035 126.947 119.914 -0.003 0.000 2.333 228 V HA 0.369 4.489 4.120 0.001 0.000 0.274 228 V C 0.578 176.674 176.094 0.002 0.000 1.028 228 V CA -0.071 62.228 62.300 -0.001 0.000 0.851 228 V CB 1.367 33.189 31.823 -0.001 0.000 1.000 228 V HN 0.759 nan 8.190 nan 0.000 0.456 229 L N 3.415 124.639 121.223 0.002 0.000 2.858 229 L HA 0.428 4.769 4.340 0.001 0.000 0.251 229 L C 0.835 177.706 176.870 0.002 0.000 1.149 229 L CA 0.078 54.920 54.840 0.003 0.000 0.955 229 L CB 0.101 42.161 42.059 0.001 0.000 1.289 229 L HN 0.654 nan 8.230 nan 0.000 0.542 230 K N 0.225 120.626 120.400 0.002 0.000 2.477 230 K HA 0.676 4.996 4.320 0.001 0.000 0.255 230 K C -0.129 176.473 176.600 0.003 0.000 0.952 230 K CA -0.521 55.767 56.287 0.002 0.000 0.826 230 K CB 1.333 33.833 32.500 -0.001 0.000 1.331 230 K HN -0.080 nan 8.250 nan 0.000 0.437 231 S N 0.452 116.155 115.700 0.005 0.000 2.568 231 S HA 0.354 4.824 4.470 0.001 0.000 0.282 231 S C 0.119 174.722 174.600 0.005 0.000 1.338 231 S CA -0.464 57.742 58.200 0.009 0.000 1.045 231 S CB 0.615 63.823 63.200 0.013 0.000 0.873 231 S HN 0.527 nan 8.310 nan 0.000 0.516 232 V N 5.286 125.204 119.914 0.007 0.000 2.417 232 V HA 0.354 4.474 4.120 0.001 0.000 0.291 232 V C -2.177 173.918 176.094 0.001 0.000 1.024 232 V CA -2.107 60.192 62.300 -0.001 0.000 0.861 232 V CB 1.255 33.078 31.823 -0.000 0.000 0.985 232 V HN 0.645 nan 8.190 nan 0.000 0.436 233 P HA 0.142 nan 4.420 nan 0.000 0.270 233 P C -0.578 176.683 177.300 -0.064 0.000 1.223 233 P CA -0.122 62.943 63.100 -0.060 0.000 0.785 233 P CB 0.174 31.789 31.700 -0.143 0.000 0.923 234 H N -0.629 118.447 119.070 0.010 0.000 2.771 234 H HA 0.210 4.766 4.556 0.000 0.000 0.364 234 H C 0.030 175.365 175.328 0.010 0.000 1.133 234 H CA -0.242 55.812 56.048 0.011 0.000 1.423 234 H CB -0.733 29.037 29.762 0.012 0.000 1.425 234 H HN 0.341 nan 8.280 nan 0.000 0.606 235 N N -1.179 117.568 118.700 0.079 0.000 2.740 235 N HA -0.180 4.560 4.740 0.001 0.000 0.248 235 N C -1.166 174.319 175.510 -0.042 0.000 1.062 235 N CA 1.053 54.129 53.050 0.044 0.000 0.704 235 N CB -1.176 37.395 38.487 0.139 0.000 0.968 235 N HN 0.708 nan 8.380 nan 0.000 0.547 236 V N -4.745 115.144 119.914 -0.042 0.000 3.040 236 V HA 0.828 4.948 4.120 0.001 0.000 0.312 236 V C 0.370 176.454 176.094 -0.016 0.000 1.115 236 V CA -0.697 61.579 62.300 -0.040 0.000 0.998 236 V CB 2.474 34.260 31.823 -0.062 0.000 1.042 236 V HN -0.004 nan 8.190 nan 0.000 0.433 237 T N 2.824 117.370 114.554 -0.014 0.000 2.829 237 T HA 0.720 5.071 4.350 0.001 0.000 0.282 237 T C -0.240 174.453 174.700 -0.011 0.000 0.990 237 T CA -0.195 61.900 62.100 -0.008 0.000 1.028 237 T CB 1.321 70.187 68.868 -0.004 0.000 0.951 237 T HN 1.520 nan 8.240 nan 0.000 0.460 238 V N -0.107 119.801 119.914 -0.010 0.000 2.823 238 V HA 1.056 5.176 4.120 0.001 0.000 0.312 238 V C -0.683 175.406 176.094 -0.010 0.000 1.072 238 V CA -1.086 61.208 62.300 -0.011 0.000 0.937 238 V CB 1.328 33.144 31.823 -0.011 0.000 1.013 238 V HN 1.162 nan 8.190 nan 0.000 0.430 239 A N 2.014 124.828 122.820 -0.009 0.000 2.606 239 A HA 1.071 5.391 4.320 0.001 0.000 0.293 239 A C 0.048 177.626 177.584 -0.009 0.000 1.082 239 A CA -0.112 51.919 52.037 -0.009 0.000 0.685 239 A CB 1.248 20.243 19.000 -0.008 0.000 1.284 239 A HN 2.970 nan 8.150 nan 0.000 0.408 240 G N -1.491 107.303 108.800 -0.009 0.000 2.479 240 G HA2 0.448 4.408 3.960 0.001 0.000 0.686 240 G HA3 0.448 4.408 3.960 0.001 0.000 0.686 240 G C -1.206 173.690 174.900 -0.007 0.000 1.295 240 G CA -0.236 44.859 45.100 -0.007 0.000 0.922 240 G HN 1.797 nan 8.290 nan 0.000 0.582 241 V N 2.919 122.829 119.914 -0.006 0.000 2.357 241 V HA 0.568 4.689 4.120 0.001 0.000 0.281 241 V C -1.062 175.029 176.094 -0.004 0.000 1.015 241 V CA -0.719 61.578 62.300 -0.005 0.000 0.827 241 V CB 0.991 32.811 31.823 -0.005 0.000 1.018 241 V HN 0.920 nan 8.190 nan 0.000 0.432 242 P HA 0.527 nan 4.420 nan 0.000 0.276 242 P C -0.250 177.047 177.300 -0.005 0.000 1.252 242 P CA -0.328 62.770 63.100 -0.004 0.000 0.802 242 P CB 1.252 32.950 31.700 -0.003 0.000 1.035 243 A N 2.586 125.403 122.820 -0.006 0.000 2.477 243 A HA 0.334 4.654 4.320 0.001 0.000 0.246 243 A C 0.412 177.991 177.584 -0.007 0.000 1.078 243 A CA -0.122 51.911 52.037 -0.007 0.000 0.770 243 A CB -0.111 18.885 19.000 -0.007 0.000 1.011 243 A HN 0.448 nan 8.150 nan 0.000 0.494 244 R N 1.519 122.014 120.500 -0.008 0.000 2.807 244 R HA 0.439 4.779 4.340 0.001 0.000 0.276 244 R C -0.870 175.423 176.300 -0.011 0.000 0.979 244 R CA -0.861 55.233 56.100 -0.009 0.000 0.928 244 R CB 1.349 31.644 30.300 -0.008 0.000 1.191 244 R HN 0.720 nan 8.270 nan 0.000 0.471 245 I N 3.404 123.965 120.570 -0.014 0.000 2.598 245 I HA -0.037 4.134 4.170 0.001 0.000 0.284 245 I C 1.759 177.867 176.117 -0.015 0.000 1.140 245 I CA 0.566 61.856 61.300 -0.018 0.000 1.420 245 I CB 0.412 38.397 38.000 -0.025 0.000 1.387 245 I HN 0.624 nan 8.210 nan 0.000 0.553 246 I N 2.634 123.196 120.570 -0.013 0.000 4.082 246 I HA 0.629 4.799 4.170 0.001 0.000 0.337 246 I C 0.644 176.755 176.117 -0.010 0.000 1.352 246 I CA -0.125 61.169 61.300 -0.010 0.000 1.097 246 I CB 0.312 38.307 38.000 -0.008 0.000 1.048 246 I HN 0.608 nan 8.210 nan 0.000 0.393 247 G N 0.703 109.495 108.800 -0.013 0.000 2.313 247 G HA2 0.485 4.446 3.960 0.001 0.000 0.296 247 G HA3 0.485 4.446 3.960 0.001 0.000 0.296 247 G C -1.615 173.276 174.900 -0.015 0.000 1.356 247 G CA -0.082 45.011 45.100 -0.012 0.000 0.833 247 G HN 0.299 nan 8.290 nan 0.000 0.552 248 E N -1.629 118.564 120.200 -0.012 0.000 2.232 248 E HA 0.892 5.242 4.350 0.001 0.000 0.265 248 E C -0.001 176.599 176.600 0.000 0.000 1.001 248 E CA -0.265 56.129 56.400 -0.011 0.000 0.870 248 E CB 2.163 31.857 29.700 -0.009 0.000 1.175 248 E HN 1.556 nan 8.360 nan 0.000 0.407 249 T N -1.113 113.446 114.554 0.008 0.000 2.840 249 T HA 0.645 4.995 4.350 0.001 0.000 0.317 249 T C -0.056 174.663 174.700 0.032 0.000 1.401 249 T CA 0.241 62.352 62.100 0.018 0.000 1.028 249 T CB 1.326 70.204 68.868 0.016 0.000 1.317 249 T HN 1.071 nan 8.240 nan 0.000 0.495 250 G N 0.000 108.820 108.800 0.033 0.000 5.446 250 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 250 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 250 G CA 0.000 45.124 45.100 0.041 0.000 0.502 250 G HN 0.000 nan 8.290 nan 0.000 0.925