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 3bar_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMGFKVKLEK RRNAINTCLC IGLDPDEKDI ENFMKNEKEN NYNNIKKNLK DATA SEQUENCE EKYINNVSIK KDILLKAPDN IIREEKSEEF FYFFNHFCFY IINETNKYAL DATA SEQUENCE TFKMNFAFYI PYGSVGIDVL KNVFDYLYEL NIPTILDMKI NDIGNTVKNY DATA SEQUENCE RKFIFEYLKS DSCTVNIYMG TNMLKDICYD EEKNKYYSAF VLVKTTNPDS DATA SEQUENCE AIFQKNLSLD NKQAYVIMAQ EALNMSSYLN LEQNNEFIGF VVGANSYDEM DATA SEQUENCE NYIRTYFPNC YILSPGIGAQ NGDLHKTLTN GYHKSYEKIL INIGRAITKN DATA SEQUENCE PYPQKAAQMY YDQINAILKQ NM 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.624 174.600 0.039 0.000 1.055 0 S CA 0.000 58.237 58.200 0.061 0.000 1.107 0 S CB 0.000 63.235 63.200 0.058 0.000 0.593 1 M N 1.441 121.062 119.600 0.035 0.000 2.414 1 M HA 0.378 4.861 4.480 0.006 0.000 0.251 1 M C 0.613 176.928 176.300 0.024 0.000 1.116 1 M CA 1.147 56.459 55.300 0.020 0.000 1.056 1 M CB 0.929 33.536 32.600 0.011 0.000 1.388 1 M HN 0.442 nan 8.290 nan 0.000 0.487 2 G N -0.316 108.518 108.800 0.056 0.000 2.640 2 G HA2 -0.205 3.758 3.960 0.006 0.000 0.686 2 G HA3 -0.205 3.758 3.960 0.006 0.000 0.686 2 G C -0.447 174.545 174.900 0.153 0.000 1.229 2 G CA -0.620 44.524 45.100 0.074 0.000 0.796 2 G HN 0.125 nan 8.290 nan 0.000 0.654 3 F N 1.447 121.378 119.950 -0.031 0.000 2.161 3 F HA -0.049 4.481 4.527 0.005 0.000 0.300 3 F C 2.543 178.385 175.800 0.069 0.000 1.089 3 F CA 2.477 60.473 58.000 -0.007 0.000 1.282 3 F CB -0.165 38.752 39.000 -0.137 0.000 1.010 3 F HN 0.648 nan 8.300 nan 0.000 0.485 4 K N -0.364 120.081 120.400 0.076 0.000 2.032 4 K HA -0.158 4.165 4.320 0.006 0.000 0.209 4 K C 2.009 178.599 176.600 -0.016 0.000 1.048 4 K CA 1.824 58.122 56.287 0.019 0.000 0.927 4 K CB -0.315 32.227 32.500 0.069 0.000 0.712 4 K HN 0.187 nan 8.250 nan 0.000 0.441 5 V N 1.053 120.972 119.914 0.009 0.000 2.323 5 V HA -0.194 3.930 4.120 0.006 0.000 0.244 5 V C 2.050 178.142 176.094 -0.003 0.000 1.041 5 V CA 1.597 63.897 62.300 0.000 0.000 1.025 5 V CB -0.345 31.482 31.823 0.008 0.000 0.656 5 V HN 0.309 nan 8.190 nan 0.000 0.451 6 K N -0.092 120.326 120.400 0.030 0.000 2.044 6 K HA -0.196 4.127 4.320 0.006 0.000 0.210 6 K C 2.137 178.731 176.600 -0.009 0.000 1.049 6 K CA 1.659 57.974 56.287 0.046 0.000 0.927 6 K CB -0.395 32.207 32.500 0.170 0.000 0.713 6 K HN 0.331 nan 8.250 nan 0.000 0.443 7 L N 0.934 122.087 121.223 -0.118 0.000 2.017 7 L HA -0.227 4.117 4.340 0.006 0.000 0.208 7 L C 2.802 179.623 176.870 -0.082 0.000 1.073 7 L CA 1.469 56.221 54.840 -0.147 0.000 0.745 7 L CB -0.524 41.357 42.059 -0.297 0.000 0.894 7 L HN 0.377 nan 8.230 nan 0.000 0.432 8 E N 0.818 120.972 120.200 -0.078 0.000 2.077 8 E HA -0.260 4.093 4.350 0.006 0.000 0.193 8 E C 2.042 178.605 176.600 -0.062 0.000 0.989 8 E CA 1.386 57.737 56.400 -0.082 0.000 0.800 8 E CB 0.034 29.694 29.700 -0.067 0.000 0.746 8 E HN 0.454 nan 8.360 nan 0.000 0.452 9 K N 0.151 120.529 120.400 -0.037 0.000 2.103 9 K HA -0.126 4.198 4.320 0.006 0.000 0.204 9 K C 2.469 179.064 176.600 -0.008 0.000 1.052 9 K CA 1.170 57.444 56.287 -0.022 0.000 0.945 9 K CB -0.143 32.348 32.500 -0.014 0.000 0.722 9 K HN 0.023 nan 8.250 nan 0.000 0.443 10 R N 1.520 122.021 120.500 0.001 0.000 2.092 10 R HA -0.075 4.269 4.340 0.006 0.000 0.231 10 R C 2.318 178.641 176.300 0.038 0.000 1.119 10 R CA 1.097 57.213 56.100 0.026 0.000 0.970 10 R CB -0.034 30.293 30.300 0.046 0.000 0.864 10 R HN 0.018 nan 8.270 nan 0.000 0.440 11 R N 0.265 120.770 120.500 0.008 0.000 2.081 11 R HA -0.116 4.228 4.340 0.006 0.000 0.235 11 R C 1.276 177.581 176.300 0.007 0.000 1.131 11 R CA 1.776 57.876 56.100 -0.000 0.000 0.960 11 R CB -0.261 29.952 30.300 -0.146 0.000 0.856 11 R HN 0.302 nan 8.270 nan 0.000 0.436 12 N N 0.460 119.147 118.700 -0.021 0.000 2.289 12 N HA -0.137 4.607 4.740 0.006 0.000 0.184 12 N C 1.384 176.915 175.510 0.034 0.000 1.016 12 N CA 1.417 54.467 53.050 -0.001 0.000 0.872 12 N CB -0.132 38.345 38.487 -0.016 0.000 0.973 12 N HN 0.334 nan 8.380 nan 0.000 0.433 13 A N 0.508 123.353 122.820 0.041 0.000 1.943 13 A HA 0.105 4.429 4.320 0.006 0.000 0.213 13 A C 1.954 179.591 177.584 0.088 0.000 1.181 13 A CA 0.650 52.717 52.037 0.050 0.000 0.653 13 A CB -0.129 18.890 19.000 0.033 0.000 0.833 13 A HN 0.376 nan 8.150 nan 0.000 0.451 14 I N -5.621 115.025 120.570 0.127 0.000 4.227 14 I HA 0.326 4.499 4.170 0.006 0.000 0.334 14 I C -0.215 176.088 176.117 0.310 0.000 1.341 14 I CA 0.083 61.506 61.300 0.205 0.000 1.123 14 I CB -0.299 37.815 38.000 0.190 0.000 1.097 14 I HN 0.184 nan 8.210 nan 0.000 0.399 15 N N 1.685 120.536 118.700 0.251 0.000 2.696 15 N HA -0.188 4.556 4.740 0.006 0.000 0.256 15 N C -0.101 175.545 175.510 0.226 0.000 1.031 15 N CA 1.205 54.429 53.050 0.291 0.000 0.730 15 N CB -1.132 37.480 38.487 0.209 0.000 0.894 15 N HN 0.701 nan 8.380 nan 0.000 0.544 16 T N -1.717 113.040 114.554 0.338 0.000 2.816 16 T HA 0.596 4.949 4.350 0.006 0.000 0.299 16 T C -0.113 174.771 174.700 0.308 0.000 1.230 16 T CA -0.197 62.007 62.100 0.172 0.000 1.007 16 T CB 0.909 69.886 68.868 0.181 0.000 1.289 16 T HN 0.418 nan 8.240 nan 0.000 0.508 17 C N 2.326 121.725 119.300 0.166 0.000 3.098 17 C HA 0.649 5.112 4.460 0.006 0.000 0.265 17 C C 0.245 175.294 174.990 0.099 0.000 1.572 17 C CA -0.809 58.321 59.018 0.185 0.000 1.788 17 C CB -1.884 25.989 27.740 0.222 0.000 2.982 17 C HN 0.707 nan 8.230 nan 0.000 0.532 18 L N 2.299 123.580 121.223 0.096 0.000 2.513 18 L HA 0.355 4.698 4.340 0.006 0.000 0.272 18 L C 0.082 176.949 176.870 -0.005 0.000 1.187 18 L CA 0.233 55.102 54.840 0.047 0.000 0.895 18 L CB 0.163 42.286 42.059 0.107 0.000 1.147 18 L HN 0.638 nan 8.230 nan 0.000 0.483 19 C N 7.381 126.641 119.300 -0.068 0.000 2.281 19 C HA 0.540 5.004 4.460 0.006 0.000 0.323 19 C C 0.110 174.963 174.990 -0.228 0.000 1.270 19 C CA -1.019 57.928 59.018 -0.118 0.000 1.559 19 C CB -0.899 26.805 27.740 -0.060 0.000 2.239 19 C HN 0.759 nan 8.230 nan 0.000 0.488 20 I N 5.776 126.081 120.570 -0.442 0.000 2.342 20 I HA 0.373 4.546 4.170 0.006 0.000 0.291 20 I C 1.171 177.100 176.117 -0.313 0.000 1.010 20 I CA 0.294 61.301 61.300 -0.488 0.000 1.308 20 I CB 1.165 38.674 38.000 -0.819 0.000 1.400 20 I HN 0.866 nan 8.210 nan 0.000 0.488 21 G N 6.640 115.350 108.800 -0.150 0.000 2.338 21 G HA2 0.480 4.444 3.960 0.006 0.000 0.298 21 G HA3 0.480 4.444 3.960 0.006 0.000 0.298 21 G C -0.943 173.965 174.900 0.014 0.000 1.140 21 G CA -0.334 44.741 45.100 -0.041 0.000 0.860 21 G HN 0.417 nan 8.290 nan 0.000 0.470 22 L N 2.325 123.610 121.223 0.105 0.000 2.387 22 L HA 0.496 4.840 4.340 0.006 0.000 0.259 22 L C -1.072 175.866 176.870 0.114 0.000 1.050 22 L CA -0.878 54.046 54.840 0.139 0.000 0.922 22 L CB 1.230 43.430 42.059 0.234 0.000 1.280 22 L HN 0.289 nan 8.230 nan 0.000 0.449 23 D N 5.469 125.788 120.400 -0.135 0.000 2.517 23 D HA 0.343 4.986 4.640 0.006 0.000 0.301 23 D C -2.574 173.372 176.300 -0.590 0.000 1.202 23 D CA -1.250 52.354 54.000 -0.660 0.000 0.910 23 D CB 1.013 41.032 40.800 -1.302 0.000 1.021 23 D HN 0.292 nan 8.370 nan 0.000 0.499 24 P HA 0.150 nan 4.420 nan 0.000 0.282 24 P C -0.268 177.052 177.300 0.034 0.000 1.262 24 P CA -0.414 62.719 63.100 0.055 0.000 0.773 24 P CB 0.971 32.859 31.700 0.312 0.000 0.879 25 D N 0.368 120.795 120.400 0.044 0.000 2.487 25 D HA 0.115 4.758 4.640 0.006 0.000 0.262 25 D C 1.034 177.326 176.300 -0.013 0.000 1.130 25 D CA -0.678 53.410 54.000 0.147 0.000 1.038 25 D CB 0.475 41.410 40.800 0.226 0.000 1.142 25 D HN 0.335 nan 8.370 nan 0.000 0.575 26 E N -0.390 119.852 120.200 0.069 0.000 2.077 26 E HA -0.230 4.124 4.350 0.006 0.000 0.193 26 E C 1.527 178.099 176.600 -0.047 0.000 0.989 26 E CA 1.129 57.556 56.400 0.045 0.000 0.800 26 E CB 0.087 29.861 29.700 0.123 0.000 0.746 26 E HN 0.395 nan 8.360 nan 0.000 0.452 27 K N 0.385 120.762 120.400 -0.038 0.000 2.063 27 K HA -0.158 4.165 4.320 0.006 0.000 0.208 27 K C 1.830 178.349 176.600 -0.134 0.000 1.048 27 K CA 1.557 57.806 56.287 -0.063 0.000 0.928 27 K CB -0.035 32.446 32.500 -0.032 0.000 0.713 27 K HN 0.180 nan 8.250 nan 0.000 0.442 28 D N 0.885 121.162 120.400 -0.206 0.000 2.117 28 D HA -0.146 4.498 4.640 0.006 0.000 0.197 28 D C 1.919 177.846 176.300 -0.621 0.000 0.987 28 D CA 1.148 54.890 54.000 -0.430 0.000 0.829 28 D CB -0.170 40.309 40.800 -0.535 0.000 0.961 28 D HN 0.225 nan 8.370 nan 0.000 0.460 29 I N 1.028 121.308 120.570 -0.484 0.000 2.286 29 I HA -0.188 3.986 4.170 0.006 0.000 0.245 29 I C 2.295 178.325 176.117 -0.145 0.000 1.104 29 I CA 0.971 62.049 61.300 -0.370 0.000 1.397 29 I CB -0.190 37.553 38.000 -0.428 0.000 1.072 29 I HN -0.086 nan 8.210 nan 0.000 0.417 30 E N 0.710 120.837 120.200 -0.122 0.000 2.077 30 E HA -0.257 4.097 4.350 0.006 0.000 0.193 30 E C 1.834 178.372 176.600 -0.103 0.000 0.989 30 E CA 1.502 57.849 56.400 -0.089 0.000 0.800 30 E CB -0.234 29.429 29.700 -0.062 0.000 0.746 30 E HN 0.392 nan 8.360 nan 0.000 0.452 31 N N 0.390 119.029 118.700 -0.100 0.000 2.104 31 N HA -0.209 4.535 4.740 0.006 0.000 0.190 31 N C 1.570 177.053 175.510 -0.044 0.000 1.024 31 N CA 1.022 54.027 53.050 -0.076 0.000 0.853 31 N CB -0.217 38.231 38.487 -0.066 0.000 1.008 31 N HN 0.090 nan 8.380 nan 0.000 0.424 32 F N 0.801 120.642 119.950 -0.181 0.000 2.095 32 F HA -0.107 4.424 4.527 0.006 0.000 0.298 32 F C 2.376 178.135 175.800 -0.067 0.000 1.104 32 F CA 1.509 59.459 58.000 -0.083 0.000 1.232 32 F CB -0.516 38.475 39.000 -0.015 0.000 0.987 32 F HN 0.124 nan 8.300 nan 0.000 0.475 33 M N 0.319 119.827 119.600 -0.154 0.000 2.080 33 M HA -0.285 4.199 4.480 0.006 0.000 0.260 33 M C 2.390 178.453 176.300 -0.396 0.000 1.068 33 M CA 2.344 57.338 55.300 -0.510 0.000 1.109 33 M CB -0.362 31.854 32.600 -0.640 0.000 1.342 33 M HN 0.258 nan 8.290 nan 0.000 0.405 34 K N 0.020 120.261 120.400 -0.264 0.000 1.985 34 K HA -0.218 4.105 4.320 0.006 0.000 0.210 34 K C 1.505 177.970 176.600 -0.224 0.000 1.047 34 K CA 2.260 58.423 56.287 -0.207 0.000 0.932 34 K CB -0.228 32.188 32.500 -0.141 0.000 0.716 34 K HN 0.274 nan 8.250 nan 0.000 0.439 35 N N 0.967 119.541 118.700 -0.209 0.000 2.060 35 N HA -0.182 4.561 4.740 0.006 0.000 0.195 35 N C 1.654 176.980 175.510 -0.307 0.000 1.028 35 N CA 1.634 54.558 53.050 -0.211 0.000 0.861 35 N CB -0.270 38.121 38.487 -0.160 0.000 1.029 35 N HN 0.294 nan 8.380 nan 0.000 0.428 36 E N 0.883 120.825 120.200 -0.431 0.000 2.085 36 E HA -0.139 4.214 4.350 0.006 0.000 0.194 36 E C 1.770 177.892 176.600 -0.797 0.000 0.994 36 E CA 0.955 57.056 56.400 -0.499 0.000 0.801 36 E CB -0.163 29.315 29.700 -0.370 0.000 0.743 36 E HN 0.483 nan 8.360 nan 0.000 0.453 37 K N 0.619 120.599 120.400 -0.700 0.000 2.063 37 K HA -0.145 4.179 4.320 0.006 0.000 0.208 37 K C 2.022 178.341 176.600 -0.469 0.000 1.048 37 K CA 1.124 56.981 56.287 -0.717 0.000 0.928 37 K CB -0.135 32.187 32.500 -0.296 0.000 0.713 37 K HN 0.182 nan 8.250 nan 0.000 0.442 38 E N 0.411 120.419 120.200 -0.321 0.000 2.418 38 E HA -0.043 4.311 4.350 0.006 0.000 0.197 38 E C 0.349 176.839 176.600 -0.182 0.000 1.026 38 E CA 0.380 56.658 56.400 -0.203 0.000 0.862 38 E CB 0.174 29.787 29.700 -0.146 0.000 0.799 38 E HN 0.264 nan 8.360 nan 0.000 0.518 39 N N 0.831 119.387 118.700 -0.241 0.000 2.433 39 N HA 0.016 4.760 4.740 0.006 0.000 0.270 39 N C -0.542 174.864 175.510 -0.172 0.000 1.354 39 N CA -0.063 52.889 53.050 -0.164 0.000 0.889 39 N CB 0.665 39.080 38.487 -0.120 0.000 1.285 39 N HN 0.018 nan 8.380 nan 0.000 0.503 40 N N 1.136 119.688 118.700 -0.247 0.000 2.727 40 N HA -0.282 4.461 4.740 0.006 0.000 0.249 40 N C -1.081 174.406 175.510 -0.038 0.000 1.048 40 N CA 0.490 53.448 53.050 -0.153 0.000 0.714 40 N CB -1.955 36.518 38.487 -0.024 0.000 0.959 40 N HN 0.385 nan 8.380 nan 0.000 0.544 41 Y N -3.507 116.768 120.300 -0.042 0.000 3.491 41 Y HA -0.355 4.198 4.550 0.006 0.000 0.215 41 Y C 1.421 177.292 175.900 -0.048 0.000 1.219 41 Y CA 0.577 58.644 58.100 -0.056 0.000 1.485 41 Y CB -2.081 36.369 38.460 -0.017 0.000 1.450 41 Y HN 0.380 nan 8.280 nan 0.000 0.603 42 N N 0.673 119.385 118.700 0.020 0.000 2.061 42 N HA -0.185 4.559 4.740 0.006 0.000 0.193 42 N C 1.488 177.040 175.510 0.070 0.000 1.030 42 N CA 1.809 54.884 53.050 0.041 0.000 0.856 42 N CB -0.231 38.268 38.487 0.020 0.000 1.023 42 N HN 0.584 nan 8.380 nan 0.000 0.424 43 N N 0.492 119.219 118.700 0.044 0.000 2.250 43 N HA 0.047 4.790 4.740 0.006 0.000 0.181 43 N C 1.913 177.524 175.510 0.168 0.000 1.017 43 N CA 0.336 53.458 53.050 0.120 0.000 0.866 43 N CB -0.063 38.430 38.487 0.010 0.000 0.985 43 N HN 0.298 nan 8.380 nan 0.000 0.429 44 I N 1.635 122.265 120.570 0.100 0.000 2.226 44 I HA -0.231 3.943 4.170 0.006 0.000 0.245 44 I C 2.164 178.283 176.117 0.003 0.000 1.100 44 I CA 1.090 62.378 61.300 -0.020 0.000 1.374 44 I CB -0.069 37.809 38.000 -0.202 0.000 1.057 44 I HN 0.052 nan 8.210 nan 0.000 0.413 45 K N 0.798 121.230 120.400 0.054 0.000 2.063 45 K HA -0.203 4.121 4.320 0.006 0.000 0.208 45 K C 2.133 178.778 176.600 0.076 0.000 1.048 45 K CA 1.362 57.685 56.287 0.060 0.000 0.928 45 K CB -0.143 32.400 32.500 0.071 0.000 0.713 45 K HN 0.299 nan 8.250 nan 0.000 0.442 46 K N 0.665 121.126 120.400 0.102 0.000 2.026 46 K HA -0.119 4.205 4.320 0.006 0.000 0.208 46 K C 1.875 178.550 176.600 0.124 0.000 1.048 46 K CA 1.275 57.631 56.287 0.114 0.000 0.929 46 K CB -0.241 32.347 32.500 0.146 0.000 0.713 46 K HN 0.113 nan 8.250 nan 0.000 0.439 47 N N 1.424 120.224 118.700 0.166 0.000 2.061 47 N HA -0.166 4.578 4.740 0.006 0.000 0.193 47 N C 1.836 177.430 175.510 0.140 0.000 1.030 47 N CA 1.104 54.265 53.050 0.185 0.000 0.856 47 N CB -0.447 38.242 38.487 0.336 0.000 1.023 47 N HN 0.151 nan 8.380 nan 0.000 0.424 48 L N 0.437 121.738 121.223 0.129 0.000 2.191 48 L HA -0.105 4.239 4.340 0.006 0.000 0.212 48 L C 1.548 178.457 176.870 0.066 0.000 1.103 48 L CA 1.057 55.961 54.840 0.106 0.000 0.769 48 L CB -0.211 41.896 42.059 0.080 0.000 0.908 48 L HN 0.145 nan 8.230 nan 0.000 0.438 49 K N -0.444 119.990 120.400 0.057 0.000 2.444 49 K HA 0.050 4.374 4.320 0.006 0.000 0.193 49 K C 0.106 176.713 176.600 0.013 0.000 1.024 49 K CA 0.026 56.332 56.287 0.032 0.000 1.077 49 K CB 0.269 32.788 32.500 0.032 0.000 0.833 49 K HN 0.205 nan 8.250 nan 0.000 0.517 50 E N 1.227 121.441 120.200 0.023 0.000 2.301 50 E HA 0.009 4.363 4.350 0.006 0.000 0.275 50 E C 0.614 177.180 176.600 -0.056 0.000 1.030 50 E CA -0.088 56.310 56.400 -0.003 0.000 0.852 50 E CB 1.294 31.029 29.700 0.058 0.000 1.060 50 E HN 0.167 nan 8.360 nan 0.000 0.401 51 K N 1.447 121.746 120.400 -0.168 0.000 2.032 51 K HA -0.186 4.138 4.320 0.006 0.000 0.209 51 K C 1.291 177.721 176.600 -0.282 0.000 1.048 51 K CA 1.503 57.610 56.287 -0.300 0.000 0.927 51 K CB -0.370 31.815 32.500 -0.526 0.000 0.712 51 K HN 0.354 nan 8.250 nan 0.000 0.441 52 Y N 1.252 121.487 120.300 -0.109 0.000 2.578 52 Y HA 0.097 4.651 4.550 0.006 0.000 0.297 52 Y C 1.931 177.829 175.900 -0.004 0.000 1.176 52 Y CA -0.375 57.640 58.100 -0.143 0.000 1.315 52 Y CB -0.381 37.843 38.460 -0.394 0.000 1.031 52 Y HN 0.115 nan 8.280 nan 0.000 0.524 53 I N 0.118 120.778 120.570 0.150 0.000 2.454 53 I HA -0.314 3.859 4.170 0.006 0.000 0.254 53 I C 1.540 177.699 176.117 0.070 0.000 1.156 53 I CA 1.223 62.542 61.300 0.031 0.000 1.433 53 I CB -0.032 37.942 38.000 -0.043 0.000 1.082 53 I HN 0.230 nan 8.210 nan 0.000 0.432 54 N N 1.221 119.959 118.700 0.063 0.000 2.571 54 N HA -0.087 4.657 4.740 0.006 0.000 0.189 54 N C 0.468 176.028 175.510 0.083 0.000 1.154 54 N CA 0.652 53.738 53.050 0.060 0.000 0.907 54 N CB -0.189 38.312 38.487 0.024 0.000 0.977 54 N HN 0.446 nan 8.380 nan 0.000 0.449 55 N N -0.298 118.474 118.700 0.120 0.000 2.187 55 N HA 0.027 4.770 4.740 0.006 0.000 0.212 55 N C -0.097 175.480 175.510 0.112 0.000 1.152 55 N CA -0.146 52.978 53.050 0.124 0.000 0.872 55 N CB 0.918 39.513 38.487 0.179 0.000 1.025 55 N HN -0.008 nan 8.380 nan 0.000 0.514 56 V N -2.064 117.929 119.914 0.131 0.000 2.732 56 V HA 0.330 4.454 4.120 0.006 0.000 0.297 56 V C 1.164 177.324 176.094 0.110 0.000 1.060 56 V CA -0.229 62.158 62.300 0.145 0.000 1.038 56 V CB 1.630 33.591 31.823 0.229 0.000 1.003 56 V HN -0.037 nan 8.190 nan 0.000 0.481 57 S N 2.676 118.427 115.700 0.086 0.000 2.406 57 S HA 0.280 4.754 4.470 0.006 0.000 0.224 57 S C 0.650 175.298 174.600 0.081 0.000 1.030 57 S CA 0.639 58.873 58.200 0.057 0.000 0.958 57 S CB -0.214 62.990 63.200 0.008 0.000 0.811 57 S HN 0.666 nan 8.310 nan 0.000 0.489 58 I N 1.940 122.582 120.570 0.120 0.000 2.362 58 I HA 0.338 4.512 4.170 0.006 0.000 0.289 58 I C 0.130 176.346 176.117 0.166 0.000 0.994 58 I CA -0.425 60.947 61.300 0.121 0.000 1.158 58 I CB 0.924 39.008 38.000 0.140 0.000 1.315 58 I HN 0.147 nan 8.210 nan 0.000 0.451 59 K N 3.402 123.850 120.400 0.080 0.000 3.035 59 K HA -0.248 4.076 4.320 0.006 0.000 0.262 59 K C 1.413 178.136 176.600 0.205 0.000 1.024 59 K CA 0.820 57.157 56.287 0.084 0.000 0.748 59 K CB -0.776 31.658 32.500 -0.111 0.000 1.247 59 K HN 0.705 nan 8.250 nan 0.000 0.482 60 K N 1.243 121.740 120.400 0.162 0.000 2.063 60 K HA -0.210 4.113 4.320 0.006 0.000 0.208 60 K C 1.068 177.762 176.600 0.157 0.000 1.048 60 K CA 2.065 58.449 56.287 0.161 0.000 0.928 60 K CB 0.088 32.660 32.500 0.119 0.000 0.713 60 K HN 0.203 nan 8.250 nan 0.000 0.442 61 D N 0.705 121.179 120.400 0.124 0.000 2.310 61 D HA -0.116 4.527 4.640 0.006 0.000 0.212 61 D C 1.837 178.217 176.300 0.133 0.000 0.965 61 D CA 0.644 54.708 54.000 0.108 0.000 0.879 61 D CB 0.106 40.950 40.800 0.072 0.000 0.921 61 D HN 0.262 nan 8.370 nan 0.000 0.510 62 I N 0.540 121.219 120.570 0.181 0.000 2.277 62 I HA -0.125 4.048 4.170 0.006 0.000 0.243 62 I C 2.506 178.845 176.117 0.370 0.000 1.094 62 I CA 0.539 61.983 61.300 0.241 0.000 1.393 62 I CB -0.925 37.252 38.000 0.295 0.000 1.078 62 I HN 0.031 nan 8.210 nan 0.000 0.417 63 L N -0.020 121.428 121.223 0.375 0.000 2.127 63 L HA -0.212 4.132 4.340 0.006 0.000 0.211 63 L C 2.261 179.365 176.870 0.389 0.000 1.089 63 L CA 0.912 55.952 54.840 0.332 0.000 0.757 63 L CB -0.423 41.705 42.059 0.115 0.000 0.899 63 L HN 0.220 nan 8.230 nan 0.000 0.434 64 L N -0.630 120.754 121.223 0.267 0.000 2.492 64 L HA 0.032 4.376 4.340 0.006 0.000 0.223 64 L C 1.136 178.109 176.870 0.172 0.000 1.132 64 L CA 0.916 55.875 54.840 0.198 0.000 0.850 64 L CB -0.616 41.522 42.059 0.131 0.000 0.966 64 L HN 0.055 nan 8.230 nan 0.000 0.454 65 K N 0.057 120.568 120.400 0.185 0.000 2.276 65 K HA 0.382 4.706 4.320 0.006 0.000 0.259 65 K C 0.399 177.027 176.600 0.045 0.000 1.001 65 K CA -0.154 56.178 56.287 0.074 0.000 0.927 65 K CB 0.574 33.071 32.500 -0.007 0.000 0.969 65 K HN 0.091 nan 8.250 nan 0.000 0.490 66 A N 3.109 125.904 122.820 -0.041 0.000 2.407 66 A HA 0.182 4.506 4.320 0.006 0.000 0.248 66 A C -1.731 175.702 177.584 -0.253 0.000 1.082 66 A CA -1.290 50.690 52.037 -0.094 0.000 0.785 66 A CB 0.026 18.981 19.000 -0.075 0.000 1.020 66 A HN 0.481 nan 8.150 nan 0.000 0.489 67 P HA -0.158 nan 4.420 nan 0.000 0.216 67 P C 0.621 177.646 177.300 -0.460 0.000 1.150 67 P CA 1.376 64.111 63.100 -0.609 0.000 0.843 67 P CB 0.167 31.200 31.700 -1.111 0.000 0.787 68 D N -1.395 118.815 120.400 -0.317 0.000 2.178 68 D HA -0.133 4.511 4.640 0.006 0.000 0.202 68 D C 1.802 178.028 176.300 -0.124 0.000 0.974 68 D CA 0.890 54.800 54.000 -0.148 0.000 0.841 68 D CB -0.700 40.066 40.800 -0.058 0.000 0.953 68 D HN 0.081 nan 8.370 nan 0.000 0.478 69 N N 0.885 119.497 118.700 -0.147 0.000 2.069 69 N HA -0.130 4.614 4.740 0.006 0.000 0.191 69 N C 1.778 177.199 175.510 -0.148 0.000 1.031 69 N CA 0.708 53.685 53.050 -0.120 0.000 0.852 69 N CB -0.176 38.245 38.487 -0.109 0.000 1.018 69 N HN 0.054 nan 8.380 nan 0.000 0.423 70 I N 0.824 121.234 120.570 -0.266 0.000 2.179 70 I HA -0.214 3.959 4.170 0.006 0.000 0.242 70 I C 2.140 178.173 176.117 -0.140 0.000 1.088 70 I CA 0.972 62.094 61.300 -0.295 0.000 1.357 70 I CB -0.991 36.598 38.000 -0.686 0.000 1.051 70 I HN 0.189 nan 8.210 nan 0.000 0.409 71 I N 0.305 120.812 120.570 -0.106 0.000 2.361 71 I HA -0.274 3.900 4.170 0.006 0.000 0.251 71 I C 2.633 178.749 176.117 -0.002 0.000 1.133 71 I CA 1.266 62.565 61.300 -0.001 0.000 1.413 71 I CB -0.245 37.781 38.000 0.044 0.000 1.073 71 I HN 0.204 nan 8.210 nan 0.000 0.424 72 R N 0.035 120.521 120.500 -0.024 0.000 2.105 72 R HA -0.003 4.341 4.340 0.006 0.000 0.214 72 R C 1.727 178.020 176.300 -0.013 0.000 1.091 72 R CA 0.782 56.875 56.100 -0.012 0.000 1.007 72 R CB 0.061 30.352 30.300 -0.014 0.000 0.912 72 R HN 0.146 nan 8.270 nan 0.000 0.450 73 E N -0.154 120.030 120.200 -0.027 0.000 2.473 73 E HA 0.062 4.416 4.350 0.006 0.000 0.204 73 E C -0.283 176.307 176.600 -0.016 0.000 0.994 73 E CA 0.379 56.767 56.400 -0.020 0.000 0.945 73 E CB 0.915 30.600 29.700 -0.024 0.000 0.990 73 E HN 0.072 nan 8.360 nan 0.000 0.493 74 E N 0.025 120.211 120.200 -0.023 0.000 4.170 74 E HA 0.159 4.512 4.350 0.006 0.000 0.215 74 E C 0.139 176.752 176.600 0.023 0.000 1.119 74 E CA -0.063 56.335 56.400 -0.005 0.000 1.396 74 E CB 0.675 30.364 29.700 -0.018 0.000 1.182 74 E HN 0.028 nan 8.360 nan 0.000 0.438 75 K N 0.666 121.085 120.400 0.033 0.000 2.147 75 K HA -0.124 4.199 4.320 0.006 0.000 0.205 75 K C 2.078 178.734 176.600 0.095 0.000 1.049 75 K CA 1.638 57.962 56.287 0.062 0.000 0.936 75 K CB 0.123 32.652 32.500 0.048 0.000 0.722 75 K HN 0.156 nan 8.250 nan 0.000 0.446 76 S N 0.756 116.503 115.700 0.079 0.000 2.442 76 S HA -0.098 4.375 4.470 0.006 0.000 0.236 76 S C 1.401 176.089 174.600 0.148 0.000 1.007 76 S CA 0.914 59.171 58.200 0.095 0.000 0.965 76 S CB -0.022 63.215 63.200 0.061 0.000 0.773 76 S HN 0.191 nan 8.310 nan 0.000 0.504 77 E N 0.908 121.202 120.200 0.157 0.000 2.479 77 E HA 0.139 4.492 4.350 0.006 0.000 0.193 77 E C 1.634 178.446 176.600 0.353 0.000 1.049 77 E CA 0.075 56.623 56.400 0.247 0.000 0.870 77 E CB -0.101 29.719 29.700 0.200 0.000 0.944 77 E HN 0.792 nan 8.360 nan 0.000 0.492 78 E N 0.338 120.715 120.200 0.295 0.000 2.049 78 E HA -0.218 4.136 4.350 0.006 0.000 0.198 78 E C 1.724 178.656 176.600 0.553 0.000 1.007 78 E CA 1.094 57.730 56.400 0.394 0.000 0.809 78 E CB -0.112 29.793 29.700 0.341 0.000 0.749 78 E HN 0.185 nan 8.360 nan 0.000 0.450 79 F N 0.406 120.551 119.950 0.325 0.000 2.102 79 F HA -0.189 4.341 4.527 0.006 0.000 0.298 79 F C 1.994 178.003 175.800 0.348 0.000 1.105 79 F CA 1.660 59.827 58.000 0.277 0.000 1.239 79 F CB -0.626 38.444 39.000 0.116 0.000 0.991 79 F HN 0.137 nan 8.300 nan 0.000 0.474 80 F N 0.012 120.098 119.950 0.228 0.000 2.087 80 F HA -0.328 4.202 4.527 0.006 0.000 0.299 80 F C 2.290 178.121 175.800 0.052 0.000 1.100 80 F CA 2.324 60.387 58.000 0.105 0.000 1.226 80 F CB -1.284 37.806 39.000 0.150 0.000 0.983 80 F HN 0.201 nan 8.300 nan 0.000 0.479 81 Y N -0.412 119.854 120.300 -0.056 0.000 2.163 81 Y HA -0.218 4.336 4.550 0.006 0.000 0.288 81 Y C 2.042 177.798 175.900 -0.238 0.000 1.136 81 Y CA 2.096 60.056 58.100 -0.233 0.000 1.147 81 Y CB -0.817 37.578 38.460 -0.108 0.000 0.987 81 Y HN 0.079 nan 8.280 nan 0.000 0.509 82 F N -1.434 118.606 119.950 0.151 0.000 2.259 82 F HA -0.150 4.381 4.527 0.006 0.000 0.298 82 F C 2.210 178.028 175.800 0.029 0.000 1.088 82 F CA 1.052 59.157 58.000 0.175 0.000 1.358 82 F CB -0.820 38.321 39.000 0.235 0.000 1.040 82 F HN 0.150 nan 8.300 nan 0.000 0.505 83 F N 1.294 121.064 119.950 -0.300 0.000 2.084 83 F HA -0.198 4.332 4.527 0.006 0.000 0.296 83 F C 2.379 177.919 175.800 -0.432 0.000 1.111 83 F CA 1.416 59.152 58.000 -0.440 0.000 1.224 83 F CB -1.134 37.418 39.000 -0.748 0.000 0.991 83 F HN -0.066 nan 8.300 nan 0.000 0.471 84 N N -0.004 118.321 118.700 -0.625 0.000 2.120 84 N HA -0.198 4.546 4.740 0.006 0.000 0.188 84 N C 2.003 176.863 175.510 -1.082 0.000 1.024 84 N CA 1.275 53.691 53.050 -1.056 0.000 0.852 84 N CB -0.549 37.099 38.487 -1.400 0.000 1.003 84 N HN 0.392 nan 8.380 nan 0.000 0.424 85 H N -1.140 117.536 119.070 -0.656 0.000 2.457 85 H HA -0.097 4.462 4.556 0.006 0.000 0.294 85 H C 1.700 176.798 175.328 -0.383 0.000 1.064 85 H CA 0.698 56.515 56.048 -0.384 0.000 1.330 85 H CB -0.364 29.235 29.762 -0.273 0.000 1.395 85 H HN 0.256 nan 8.280 nan 0.000 0.541 86 F N 1.038 120.600 119.950 -0.647 0.000 2.102 86 F HA -0.214 4.316 4.527 0.006 0.000 0.298 86 F C 2.454 178.042 175.800 -0.353 0.000 1.105 86 F CA 0.980 58.389 58.000 -0.986 0.000 1.239 86 F CB -0.755 37.813 39.000 -0.719 0.000 0.991 86 F HN 0.065 nan 8.300 nan 0.000 0.474 87 C N 0.331 119.406 119.300 -0.375 0.000 2.413 87 C HA -0.196 4.268 4.460 0.006 0.000 0.276 87 C C 2.722 177.534 174.990 -0.296 0.000 1.236 87 C CA 0.806 59.600 59.018 -0.374 0.000 1.735 87 C CB -1.679 25.866 27.740 -0.326 0.000 2.031 87 C HN 0.483 nan 8.230 nan 0.000 0.474 88 F N 0.340 120.032 119.950 -0.431 0.000 2.171 88 F HA -0.094 4.437 4.527 0.006 0.000 0.300 88 F C 2.311 177.972 175.800 -0.231 0.000 1.090 88 F CA 1.256 58.970 58.000 -0.476 0.000 1.293 88 F CB -1.739 36.901 39.000 -0.601 0.000 1.013 88 F HN 0.391 nan 8.300 nan 0.000 0.486 89 Y N 0.631 120.863 120.300 -0.114 0.000 2.145 89 Y HA -0.213 4.341 4.550 0.006 0.000 0.286 89 Y C 2.242 178.067 175.900 -0.125 0.000 1.145 89 Y CA 1.421 59.478 58.100 -0.072 0.000 1.148 89 Y CB -0.597 37.832 38.460 -0.051 0.000 0.981 89 Y HN -0.091 nan 8.280 nan 0.000 0.507 90 I N 0.789 121.022 120.570 -0.561 0.000 2.163 90 I HA -0.318 3.856 4.170 0.006 0.000 0.243 90 I C 2.531 178.522 176.117 -0.210 0.000 1.085 90 I CA 1.648 62.622 61.300 -0.543 0.000 1.347 90 I CB -1.288 36.407 38.000 -0.508 0.000 1.044 90 I HN 0.377 nan 8.210 nan 0.000 0.408 91 I N 0.925 121.401 120.570 -0.157 0.000 2.163 91 I HA -0.327 3.847 4.170 0.006 0.000 0.243 91 I C 2.258 178.367 176.117 -0.012 0.000 1.085 91 I CA 1.319 62.540 61.300 -0.133 0.000 1.347 91 I CB -0.544 37.323 38.000 -0.222 0.000 1.044 91 I HN 0.264 nan 8.210 nan 0.000 0.408 92 N N 0.608 119.315 118.700 0.011 0.000 2.120 92 N HA -0.170 4.574 4.740 0.006 0.000 0.188 92 N C 1.751 177.260 175.510 -0.001 0.000 1.024 92 N CA 1.185 54.260 53.050 0.042 0.000 0.852 92 N CB -0.280 38.262 38.487 0.093 0.000 1.003 92 N HN 0.364 nan 8.380 nan 0.000 0.424 93 E N -0.413 119.745 120.200 -0.070 0.000 2.208 93 E HA -0.039 4.314 4.350 0.006 0.000 0.193 93 E C 1.503 178.115 176.600 0.020 0.000 0.988 93 E CA 1.125 57.490 56.400 -0.057 0.000 0.828 93 E CB -0.034 29.541 29.700 -0.209 0.000 0.763 93 E HN 0.604 nan 8.360 nan 0.000 0.478 94 T N -2.356 112.234 114.554 0.062 0.000 2.975 94 T HA -0.028 4.325 4.350 0.006 0.000 0.261 94 T C 1.307 176.116 174.700 0.181 0.000 0.984 94 T CA 0.317 62.521 62.100 0.173 0.000 0.911 94 T CB -0.327 68.645 68.868 0.173 0.000 1.127 94 T HN 0.096 nan 8.240 nan 0.000 0.514 95 N N 3.083 121.891 118.700 0.180 0.000 2.289 95 N HA -0.174 4.570 4.740 0.006 0.000 0.184 95 N C 1.715 177.244 175.510 0.033 0.000 1.016 95 N CA 1.176 54.379 53.050 0.255 0.000 0.872 95 N CB -0.555 38.013 38.487 0.134 0.000 0.973 95 N HN 0.633 nan 8.380 nan 0.000 0.433 96 K N -0.570 119.713 120.400 -0.194 0.000 2.360 96 K HA -0.181 4.142 4.320 0.006 0.000 0.201 96 K C 0.611 176.930 176.600 -0.468 0.000 1.046 96 K CA 1.095 57.154 56.287 -0.379 0.000 0.945 96 K CB -0.423 31.730 32.500 -0.578 0.000 0.750 96 K HN 0.429 nan 8.250 nan 0.000 0.464 97 Y N 1.028 121.238 120.300 -0.150 0.000 2.457 97 Y HA 0.315 4.869 4.550 0.006 0.000 0.263 97 Y C 0.829 176.733 175.900 0.006 0.000 1.164 97 Y CA -0.637 57.322 58.100 -0.236 0.000 1.274 97 Y CB 0.702 39.033 38.460 -0.215 0.000 1.097 97 Y HN 0.085 nan 8.280 nan 0.000 0.523 98 A N 0.640 123.524 122.820 0.107 0.000 2.276 98 A HA 0.357 4.681 4.320 0.006 0.000 0.316 98 A C 0.687 178.326 177.584 0.093 0.000 1.229 98 A CA -0.458 51.591 52.037 0.021 0.000 0.851 98 A CB 0.712 19.583 19.000 -0.215 0.000 1.165 98 A HN 0.389 nan 8.150 nan 0.000 0.513 99 L N 2.787 124.073 121.223 0.104 0.000 2.109 99 L HA 0.119 4.462 4.340 0.006 0.000 0.207 99 L C 0.964 177.913 176.870 0.131 0.000 1.086 99 L CA 2.568 57.483 54.840 0.124 0.000 0.760 99 L CB -0.102 42.038 42.059 0.134 0.000 0.910 99 L HN 0.770 nan 8.230 nan 0.000 0.437 100 T N -2.235 112.375 114.554 0.094 0.000 2.821 100 T HA 0.431 4.784 4.350 0.006 0.000 0.306 100 T C -1.540 173.187 174.700 0.044 0.000 1.313 100 T CA -0.612 61.588 62.100 0.168 0.000 1.012 100 T CB 0.650 69.667 68.868 0.248 0.000 1.298 100 T HN -0.135 nan 8.240 nan 0.000 0.502 101 F N 2.108 122.082 119.950 0.040 0.000 2.495 101 F HA 0.655 5.186 4.527 0.006 0.000 0.327 101 F C 0.235 176.030 175.800 -0.010 0.000 1.103 101 F CA -0.763 57.229 58.000 -0.014 0.000 0.949 101 F CB 2.032 40.981 39.000 -0.085 0.000 1.142 101 F HN 0.403 nan 8.300 nan 0.000 0.457 102 K N 3.703 124.186 120.400 0.138 0.000 2.323 102 K HA 0.648 4.972 4.320 0.006 0.000 0.259 102 K C -1.464 175.231 176.600 0.158 0.000 0.947 102 K CA -0.724 55.642 56.287 0.131 0.000 0.819 102 K CB 1.027 33.576 32.500 0.082 0.000 1.109 102 K HN 0.576 nan 8.250 nan 0.000 0.429 103 M N 3.415 123.131 119.600 0.193 0.000 2.167 103 M HA 0.272 4.756 4.480 0.006 0.000 0.333 103 M C -0.486 176.033 176.300 0.365 0.000 1.030 103 M CA -0.614 54.845 55.300 0.264 0.000 0.963 103 M CB 1.451 34.142 32.600 0.152 0.000 1.589 103 M HN 0.419 nan 8.290 nan 0.000 0.431 104 N N 2.147 121.116 118.700 0.449 0.000 2.422 104 N HA 0.076 4.819 4.740 0.006 0.000 0.264 104 N C 0.526 176.453 175.510 0.695 0.000 1.063 104 N CA 0.062 53.425 53.050 0.521 0.000 0.959 104 N CB 0.482 39.290 38.487 0.534 0.000 1.087 104 N HN 0.676 nan 8.380 nan 0.000 0.483 105 F N 4.520 124.718 119.950 0.413 0.000 2.154 105 F HA -0.233 4.297 4.527 0.006 0.000 0.301 105 F C 2.076 178.117 175.800 0.403 0.000 1.087 105 F CA 1.962 60.203 58.000 0.401 0.000 1.274 105 F CB -0.118 39.023 39.000 0.235 0.000 1.009 105 F HN 0.671 nan 8.300 nan 0.000 0.485 106 A N -0.214 122.807 122.820 0.334 0.000 1.986 106 A HA -0.235 4.088 4.320 0.006 0.000 0.220 106 A C 2.008 179.466 177.584 -0.211 0.000 1.171 106 A CA 1.876 53.921 52.037 0.013 0.000 0.640 106 A CB -1.592 17.341 19.000 -0.112 0.000 0.811 106 A HN 0.474 nan 8.150 nan 0.000 0.451 107 F N -2.576 117.404 119.950 0.051 0.000 2.502 107 F HA -0.012 4.518 4.527 0.005 0.000 0.298 107 F C 1.595 177.298 175.800 -0.162 0.000 1.111 107 F CA 0.836 58.779 58.000 -0.095 0.000 1.445 107 F CB -0.215 38.705 39.000 -0.132 0.000 1.081 107 F HN 0.299 nan 8.300 nan 0.000 0.558 108 Y N -2.121 118.258 120.300 0.132 0.000 2.458 108 Y HA 0.159 4.712 4.550 0.006 0.000 0.254 108 Y C 1.810 177.689 175.900 -0.035 0.000 1.120 108 Y CA -0.143 58.054 58.100 0.163 0.000 1.282 108 Y CB 0.134 38.614 38.460 0.032 0.000 1.109 108 Y HN -0.015 nan 8.280 nan 0.000 0.526 109 I N 1.139 121.606 120.570 -0.172 0.000 3.645 109 I HA 0.114 4.287 4.170 0.006 0.000 0.300 109 I C -1.088 174.930 176.117 -0.165 0.000 1.260 109 I CA -0.596 60.598 61.300 -0.176 0.000 1.365 109 I CB -0.527 37.330 38.000 -0.239 0.000 1.077 109 I HN -0.128 nan 8.210 nan 0.000 0.439 110 P HA -0.063 nan 4.420 nan 0.000 0.245 110 P C 0.353 177.334 177.300 -0.531 0.000 1.212 110 P CA 1.130 63.940 63.100 -0.483 0.000 0.774 110 P CB -0.220 31.107 31.700 -0.622 0.000 0.999 111 Y N -0.397 119.929 120.300 0.044 0.000 2.485 111 Y HA 0.442 4.995 4.550 0.006 0.000 0.260 111 Y C 1.812 177.747 175.900 0.058 0.000 1.173 111 Y CA 0.236 58.352 58.100 0.026 0.000 1.252 111 Y CB -0.351 38.152 38.460 0.072 0.000 1.123 111 Y HN 0.063 nan 8.280 nan 0.000 0.524 112 G N 0.671 109.543 108.800 0.119 0.000 2.499 112 G HA2 -0.348 3.616 3.960 0.006 0.000 0.232 112 G HA3 -0.348 3.616 3.960 0.006 0.000 0.232 112 G C 1.202 176.195 174.900 0.155 0.000 1.251 112 G CA 0.181 45.347 45.100 0.109 0.000 0.917 112 G HN 0.499 nan 8.290 nan 0.000 0.580 113 S N -0.501 115.279 115.700 0.133 0.000 2.423 113 S HA 0.018 4.492 4.470 0.006 0.000 0.231 113 S C 2.465 177.184 174.600 0.199 0.000 1.014 113 S CA 2.320 60.599 58.200 0.132 0.000 0.965 113 S CB -0.113 63.136 63.200 0.082 0.000 0.785 113 S HN 1.986 nan 8.310 nan 0.000 0.495 114 V N 2.719 122.789 119.914 0.261 0.000 2.332 114 V HA -0.061 4.063 4.120 0.006 0.000 0.248 114 V C 2.413 178.762 176.094 0.425 0.000 1.055 114 V CA 2.344 64.851 62.300 0.345 0.000 1.038 114 V CB -1.380 30.711 31.823 0.447 0.000 0.651 114 V HN 0.620 nan 8.190 nan 0.000 0.450 115 G N -0.497 108.608 108.800 0.509 0.000 2.534 115 G HA2 -0.116 3.848 3.960 0.006 0.000 0.217 115 G HA3 -0.116 3.848 3.960 0.006 0.000 0.217 115 G C 1.374 176.477 174.900 0.337 0.000 1.128 115 G CA 0.794 46.208 45.100 0.524 0.000 0.784 115 G HN 0.499 nan 8.290 nan 0.000 0.542 116 I N 1.415 122.151 120.570 0.277 0.000 2.500 116 I HA -0.017 4.156 4.170 0.006 0.000 0.252 116 I C 1.955 178.227 176.117 0.258 0.000 1.142 116 I CA 0.642 62.096 61.300 0.256 0.000 1.451 116 I CB -0.740 37.392 38.000 0.220 0.000 1.093 116 I HN 0.042 nan 8.210 nan 0.000 0.430 117 D N 1.094 121.639 120.400 0.242 0.000 2.117 117 D HA -0.114 4.529 4.640 0.006 0.000 0.197 117 D C 2.489 178.928 176.300 0.232 0.000 0.987 117 D CA 0.982 55.131 54.000 0.248 0.000 0.829 117 D CB -0.146 40.781 40.800 0.210 0.000 0.961 117 D HN 0.090 nan 8.370 nan 0.000 0.460 118 V N 1.202 121.213 119.914 0.161 0.000 2.252 118 V HA -0.253 3.871 4.120 0.006 0.000 0.249 118 V C 2.555 178.565 176.094 -0.140 0.000 1.056 118 V CA 1.314 63.507 62.300 -0.178 0.000 1.022 118 V CB -0.543 30.889 31.823 -0.652 0.000 0.641 118 V HN 0.149 nan 8.190 nan 0.000 0.445 119 L N 0.351 121.554 121.223 -0.033 0.000 2.042 119 L HA -0.183 4.160 4.340 0.006 0.000 0.210 119 L C 2.418 179.329 176.870 0.068 0.000 1.076 119 L CA 2.284 57.048 54.840 -0.127 0.000 0.749 119 L CB -0.759 41.216 42.059 -0.140 0.000 0.893 119 L HN 0.271 nan 8.230 nan 0.000 0.432 120 K N 0.036 120.505 120.400 0.115 0.000 2.032 120 K HA -0.187 4.137 4.320 0.006 0.000 0.209 120 K C 1.929 178.567 176.600 0.064 0.000 1.048 120 K CA 1.855 58.184 56.287 0.070 0.000 0.927 120 K CB -0.576 31.994 32.500 0.116 0.000 0.712 120 K HN 0.369 nan 8.250 nan 0.000 0.441 121 N N 0.074 118.816 118.700 0.070 0.000 2.120 121 N HA -0.129 4.614 4.740 0.006 0.000 0.188 121 N C 1.757 177.365 175.510 0.163 0.000 1.024 121 N CA 1.382 54.496 53.050 0.107 0.000 0.852 121 N CB -0.400 38.116 38.487 0.048 0.000 1.003 121 N HN 0.031 nan 8.380 nan 0.000 0.424 122 V N 0.587 120.524 119.914 0.039 0.000 2.295 122 V HA -0.210 3.914 4.120 0.006 0.000 0.246 122 V C 1.891 177.979 176.094 -0.009 0.000 1.049 122 V CA 1.423 63.733 62.300 0.017 0.000 1.024 122 V CB -0.650 31.083 31.823 -0.151 0.000 0.648 122 V HN 0.130 nan 8.190 nan 0.000 0.447 123 F N 0.468 120.377 119.950 -0.069 0.000 2.171 123 F HA -0.149 4.381 4.527 0.005 0.000 0.300 123 F C 2.275 178.056 175.800 -0.031 0.000 1.090 123 F CA 1.710 59.665 58.000 -0.075 0.000 1.293 123 F CB -0.475 38.428 39.000 -0.161 0.000 1.013 123 F HN 0.216 nan 8.300 nan 0.000 0.486 124 D N -1.212 119.264 120.400 0.128 0.000 2.117 124 D HA -0.225 4.419 4.640 0.006 0.000 0.197 124 D C 2.009 178.363 176.300 0.090 0.000 0.987 124 D CA 1.200 55.240 54.000 0.068 0.000 0.829 124 D CB -0.664 40.163 40.800 0.045 0.000 0.961 124 D HN 0.266 nan 8.370 nan 0.000 0.460 125 Y N 1.252 121.527 120.300 -0.041 0.000 2.145 125 Y HA -0.120 4.434 4.550 0.006 0.000 0.286 125 Y C 2.265 178.043 175.900 -0.203 0.000 1.145 125 Y CA 1.226 59.236 58.100 -0.149 0.000 1.148 125 Y CB -0.364 37.999 38.460 -0.161 0.000 0.981 125 Y HN -0.094 nan 8.280 nan 0.000 0.507 126 L N -1.521 119.645 121.223 -0.096 0.000 2.083 126 L HA -0.270 4.074 4.340 0.006 0.000 0.209 126 L C 2.233 179.004 176.870 -0.164 0.000 1.083 126 L CA 1.716 56.428 54.840 -0.213 0.000 0.752 126 L CB -0.843 41.055 42.059 -0.268 0.000 0.899 126 L HN 0.272 nan 8.230 nan 0.000 0.433 127 Y N 0.950 121.139 120.300 -0.185 0.000 2.181 127 Y HA -0.254 4.300 4.550 0.006 0.000 0.288 127 Y C 2.689 178.428 175.900 -0.269 0.000 1.146 127 Y CA 1.567 59.575 58.100 -0.154 0.000 1.164 127 Y CB 0.067 38.473 38.460 -0.090 0.000 0.982 127 Y HN 0.132 nan 8.280 nan 0.000 0.515 128 E N 0.299 120.358 120.200 -0.234 0.000 2.118 128 E HA -0.192 4.162 4.350 0.006 0.000 0.195 128 E C 1.920 177.981 176.600 -0.898 0.000 0.992 128 E CA 1.372 57.372 56.400 -0.667 0.000 0.804 128 E CB -0.451 28.694 29.700 -0.924 0.000 0.741 128 E HN 0.528 nan 8.360 nan 0.000 0.458 129 L N 0.558 121.376 121.223 -0.674 0.000 2.627 129 L HA 0.052 4.395 4.340 0.006 0.000 0.233 129 L C 0.013 176.705 176.870 -0.296 0.000 1.144 129 L CA -0.184 54.374 54.840 -0.470 0.000 0.892 129 L CB -0.672 41.152 42.059 -0.391 0.000 1.039 129 L HN 0.063 nan 8.230 nan 0.000 0.442 130 N N 1.005 119.510 118.700 -0.324 0.000 2.699 130 N HA -0.211 4.532 4.740 0.006 0.000 0.256 130 N C -0.581 174.853 175.510 -0.127 0.000 0.993 130 N CA 0.417 53.317 53.050 -0.250 0.000 0.759 130 N CB -0.720 37.641 38.487 -0.209 0.000 0.906 130 N HN 0.314 nan 8.380 nan 0.000 0.541 131 I N 0.428 120.937 120.570 -0.101 0.000 2.336 131 I HA 0.323 4.497 4.170 0.006 0.000 0.292 131 I C -1.976 174.190 176.117 0.082 0.000 0.991 131 I CA -2.168 59.143 61.300 0.019 0.000 1.227 131 I CB 1.498 39.526 38.000 0.047 0.000 1.366 131 I HN -0.075 nan 8.210 nan 0.000 0.466 132 P HA 0.047 nan 4.420 nan 0.000 0.267 132 P C -0.636 176.835 177.300 0.285 0.000 1.200 132 P CA 0.059 63.346 63.100 0.313 0.000 0.772 132 P CB 0.495 32.477 31.700 0.470 0.000 0.855 133 T N 0.128 114.815 114.554 0.222 0.000 2.907 133 T HA 0.801 5.154 4.350 0.006 0.000 0.292 133 T C -0.448 174.336 174.700 0.140 0.000 1.043 133 T CA -0.801 61.386 62.100 0.145 0.000 1.003 133 T CB 1.019 69.945 68.868 0.096 0.000 1.084 133 T HN 0.146 nan 8.240 nan 0.000 0.483 134 I N 1.910 122.596 120.570 0.194 0.000 2.499 134 I HA 0.396 4.569 4.170 0.006 0.000 0.288 134 I C -1.290 174.988 176.117 0.268 0.000 1.048 134 I CA -1.146 60.281 61.300 0.210 0.000 1.062 134 I CB 2.189 40.332 38.000 0.239 0.000 1.238 134 I HN 0.496 nan 8.210 nan 0.000 0.426 135 L N 5.845 127.194 121.223 0.211 0.000 2.257 135 L HA 0.436 4.780 4.340 0.006 0.000 0.290 135 L C -0.491 176.468 176.870 0.147 0.000 1.044 135 L CA 0.161 55.122 54.840 0.202 0.000 0.810 135 L CB 0.848 42.867 42.059 -0.067 0.000 1.193 135 L HN 0.438 nan 8.230 nan 0.000 0.425 136 D N 5.200 125.726 120.400 0.211 0.000 2.396 136 D HA 0.231 4.875 4.640 0.006 0.000 0.225 136 D C 0.159 176.578 176.300 0.199 0.000 1.121 136 D CA 0.091 54.202 54.000 0.186 0.000 0.853 136 D CB 1.010 41.926 40.800 0.195 0.000 1.043 136 D HN 0.731 nan 8.370 nan 0.000 0.500 137 M N 2.220 121.879 119.600 0.100 0.000 2.193 137 M HA 0.135 4.619 4.480 0.006 0.000 0.365 137 M C -0.218 176.062 176.300 -0.033 0.000 0.877 137 M CA -0.158 55.163 55.300 0.035 0.000 1.077 137 M CB 0.289 32.808 32.600 -0.135 0.000 1.967 137 M HN 0.171 nan 8.290 nan 0.000 0.668 138 K N 2.393 122.796 120.400 0.006 0.000 3.156 138 K HA -0.163 4.161 4.320 0.006 0.000 0.266 138 K C -0.126 176.447 176.600 -0.045 0.000 0.966 138 K CA 0.779 57.076 56.287 0.016 0.000 0.719 138 K CB -2.085 30.448 32.500 0.055 0.000 1.333 138 K HN 0.728 nan 8.250 nan 0.000 0.468 139 I N -0.788 119.702 120.570 -0.134 0.000 2.836 139 I HA 0.195 4.369 4.170 0.006 0.000 0.285 139 I C 0.410 176.494 176.117 -0.055 0.000 1.174 139 I CA -0.209 60.942 61.300 -0.247 0.000 1.405 139 I CB 0.685 38.401 38.000 -0.473 0.000 1.385 139 I HN 0.293 nan 8.210 nan 0.000 0.594 140 N N 3.032 121.732 118.700 -0.001 0.000 2.600 140 N HA 0.400 5.144 4.740 0.006 0.000 0.272 140 N C -1.781 173.793 175.510 0.107 0.000 1.095 140 N CA -0.585 52.506 53.050 0.068 0.000 0.993 140 N CB 2.202 40.732 38.487 0.071 0.000 1.603 140 N HN 0.882 nan 8.380 nan 0.000 0.526 141 D N 0.690 121.156 120.400 0.110 0.000 2.792 141 D HA 0.332 4.976 4.640 0.006 0.000 0.335 141 D C -0.344 175.994 176.300 0.062 0.000 1.353 141 D CA -0.449 53.607 54.000 0.092 0.000 0.839 141 D CB 2.105 42.977 40.800 0.119 0.000 1.396 141 D HN 0.545 nan 8.370 nan 0.000 0.479 142 I N -1.114 119.479 120.570 0.038 0.000 3.004 142 I HA 0.446 4.620 4.170 0.006 0.000 0.287 142 I C 1.537 177.670 176.117 0.028 0.000 1.144 142 I CA 0.001 61.315 61.300 0.023 0.000 1.353 142 I CB 0.567 38.572 38.000 0.007 0.000 1.417 142 I HN 0.407 nan 8.210 nan 0.000 0.602 143 G N 2.391 111.205 108.800 0.024 0.000 2.476 143 G HA2 -0.335 3.629 3.960 0.006 0.000 0.218 143 G HA3 -0.335 3.629 3.960 0.006 0.000 0.218 143 G C 1.337 176.244 174.900 0.012 0.000 1.164 143 G CA 1.183 46.300 45.100 0.028 0.000 0.768 143 G HN 0.940 nan 8.290 nan 0.000 0.560 144 N N -0.028 118.669 118.700 -0.004 0.000 2.166 144 N HA -0.126 4.617 4.740 0.006 0.000 0.186 144 N C 2.101 177.586 175.510 -0.041 0.000 1.019 144 N CA 1.792 54.830 53.050 -0.021 0.000 0.856 144 N CB -0.113 38.359 38.487 -0.025 0.000 0.993 144 N HN 0.271 nan 8.380 nan 0.000 0.426 145 T N 0.950 115.480 114.554 -0.040 0.000 2.770 145 T HA -0.080 4.274 4.350 0.006 0.000 0.263 145 T C 2.021 176.655 174.700 -0.110 0.000 1.039 145 T CA 1.490 63.540 62.100 -0.084 0.000 1.142 145 T CB -0.369 68.462 68.868 -0.062 0.000 0.868 145 T HN 0.338 nan 8.240 nan 0.000 0.435 146 V N 0.513 120.429 119.914 0.003 0.000 2.867 146 V HA -0.051 4.072 4.120 0.006 0.000 0.260 146 V C 2.038 178.171 176.094 0.065 0.000 1.099 146 V CA 1.299 63.664 62.300 0.109 0.000 1.122 146 V CB -0.876 31.056 31.823 0.182 0.000 0.708 146 V HN 0.365 nan 8.190 nan 0.000 0.490 147 K N 0.957 121.363 120.400 0.010 0.000 2.160 147 K HA -0.163 4.161 4.320 0.006 0.000 0.206 147 K C 2.066 178.653 176.600 -0.022 0.000 1.047 147 K CA 1.755 58.046 56.287 0.007 0.000 0.930 147 K CB -0.350 32.139 32.500 -0.018 0.000 0.720 147 K HN 0.587 nan 8.250 nan 0.000 0.450 148 N N -0.037 118.593 118.700 -0.116 0.000 2.188 148 N HA -0.138 4.605 4.740 0.006 0.000 0.184 148 N C 1.628 177.065 175.510 -0.122 0.000 1.018 148 N CA 1.238 54.181 53.050 -0.179 0.000 0.858 148 N CB -0.134 38.153 38.487 -0.333 0.000 0.989 148 N HN 0.239 nan 8.380 nan 0.000 0.426 149 Y N 1.467 121.757 120.300 -0.016 0.000 2.314 149 Y HA 0.043 4.596 4.550 0.006 0.000 0.293 149 Y C 2.563 178.449 175.900 -0.023 0.000 1.129 149 Y CA 0.461 58.554 58.100 -0.012 0.000 1.201 149 Y CB -0.439 37.996 38.460 -0.042 0.000 0.999 149 Y HN -0.011 nan 8.280 nan 0.000 0.541 150 R N 0.935 121.540 120.500 0.175 0.000 2.083 150 R HA -0.233 4.111 4.340 0.006 0.000 0.237 150 R C 2.330 178.671 176.300 0.068 0.000 1.137 150 R CA 2.037 58.242 56.100 0.176 0.000 0.951 150 R CB -0.175 30.234 30.300 0.182 0.000 0.851 150 R HN 0.302 nan 8.270 nan 0.000 0.434 151 K N -0.441 119.991 120.400 0.054 0.000 2.002 151 K HA -0.194 4.129 4.320 0.006 0.000 0.209 151 K C 2.003 178.632 176.600 0.048 0.000 1.048 151 K CA 1.649 57.959 56.287 0.038 0.000 0.930 151 K CB -0.401 32.117 32.500 0.029 0.000 0.714 151 K HN 0.130 nan 8.250 nan 0.000 0.438 152 F N 1.714 121.612 119.950 -0.086 0.000 2.095 152 F HA -0.147 4.383 4.527 0.005 0.000 0.298 152 F C 1.708 177.408 175.800 -0.167 0.000 1.104 152 F CA 1.484 59.434 58.000 -0.085 0.000 1.232 152 F CB -0.228 38.717 39.000 -0.092 0.000 0.987 152 F HN 0.020 nan 8.300 nan 0.000 0.475 153 I N -1.442 118.814 120.570 -0.524 0.000 2.277 153 I HA -0.232 3.941 4.170 0.006 0.000 0.243 153 I C 1.869 177.407 176.117 -0.965 0.000 1.094 153 I CA 1.137 61.846 61.300 -0.984 0.000 1.393 153 I CB -0.456 36.895 38.000 -1.081 0.000 1.078 153 I HN 0.010 nan 8.210 nan 0.000 0.417 154 F N 0.338 120.000 119.950 -0.479 0.000 2.656 154 F HA 0.095 4.625 4.527 0.005 0.000 0.291 154 F C 2.310 177.874 175.800 -0.393 0.000 1.122 154 F CA 0.434 58.065 58.000 -0.614 0.000 1.427 154 F CB -0.172 38.019 39.000 -1.349 0.000 1.125 154 F HN -0.029 nan 8.300 nan 0.000 0.583 155 E N -1.396 118.730 120.200 -0.123 0.000 2.132 155 E HA -0.089 4.265 4.350 0.006 0.000 0.193 155 E C 1.538 178.093 176.600 -0.074 0.000 0.951 155 E CA 0.517 56.887 56.400 -0.049 0.000 0.843 155 E CB -0.256 29.454 29.700 0.018 0.000 0.807 155 E HN 0.345 nan 8.360 nan 0.000 0.467 156 Y N 1.693 121.873 120.300 -0.200 0.000 2.138 156 Y HA -0.042 4.511 4.550 0.006 0.000 0.286 156 Y C 1.978 177.692 175.900 -0.310 0.000 1.115 156 Y CA 1.317 59.304 58.100 -0.189 0.000 1.105 156 Y CB -0.121 38.301 38.460 -0.064 0.000 1.004 156 Y HN -0.117 nan 8.280 nan 0.000 0.494 157 L N 0.394 121.277 121.223 -0.567 0.000 2.291 157 L HA -0.132 4.212 4.340 0.006 0.000 0.214 157 L C 0.750 177.329 176.870 -0.485 0.000 1.120 157 L CA 1.138 55.541 54.840 -0.728 0.000 0.799 157 L CB -0.519 40.754 42.059 -1.311 0.000 0.925 157 L HN 0.196 nan 8.230 nan 0.000 0.446 158 K N 0.300 120.466 120.400 -0.390 0.000 3.096 158 K HA -0.170 4.153 4.320 0.006 0.000 0.266 158 K C 0.401 176.983 176.600 -0.031 0.000 1.043 158 K CA 0.298 56.466 56.287 -0.199 0.000 0.758 158 K CB -1.694 30.621 32.500 -0.309 0.000 1.260 158 K HN 0.278 nan 8.250 nan 0.000 0.481 159 S N 0.404 115.979 115.700 -0.208 0.000 2.579 159 S HA 0.015 4.489 4.470 0.006 0.000 0.275 159 S C 1.165 175.824 174.600 0.098 0.000 1.345 159 S CA -0.462 57.722 58.200 -0.028 0.000 1.031 159 S CB 0.677 63.670 63.200 -0.345 0.000 0.892 159 S HN 0.203 nan 8.310 nan 0.000 0.529 160 D N 1.002 121.424 120.400 0.036 0.000 2.194 160 D HA 0.078 4.722 4.640 0.006 0.000 0.204 160 D C 0.701 176.806 176.300 -0.324 0.000 0.964 160 D CA 0.920 54.800 54.000 -0.199 0.000 0.846 160 D CB 0.128 40.609 40.800 -0.532 0.000 0.962 160 D HN 0.590 nan 8.370 nan 0.000 0.490 161 S N -1.018 114.571 115.700 -0.184 0.000 2.643 161 S HA 0.593 5.067 4.470 0.006 0.000 0.270 161 S C -0.599 174.036 174.600 0.059 0.000 1.166 161 S CA -0.961 57.218 58.200 -0.034 0.000 0.815 161 S CB 2.123 65.106 63.200 -0.361 0.000 1.139 161 S HN 0.325 nan 8.310 nan 0.000 0.472 162 C N -0.254 119.144 119.300 0.163 0.000 3.323 162 C HA 0.968 5.432 4.460 0.006 0.000 0.324 162 C C -0.019 175.108 174.990 0.228 0.000 1.428 162 C CA -0.076 59.004 59.018 0.103 0.000 1.368 162 C CB 0.729 28.422 27.740 -0.078 0.000 1.731 162 C HN 1.362 nan 8.230 nan 0.000 0.455 163 T N -0.450 114.212 114.554 0.179 0.000 2.925 163 T HA 0.781 5.135 4.350 0.006 0.000 0.285 163 T C -0.685 174.091 174.700 0.127 0.000 1.021 163 T CA -0.487 61.740 62.100 0.211 0.000 1.042 163 T CB 1.309 70.288 68.868 0.185 0.000 1.037 163 T HN 1.228 nan 8.240 nan 0.000 0.481 164 V N 2.225 122.228 119.914 0.149 0.000 2.888 164 V HA 0.526 4.649 4.120 0.006 0.000 0.309 164 V C -0.776 175.391 176.094 0.122 0.000 1.114 164 V CA -1.089 61.276 62.300 0.109 0.000 0.940 164 V CB 2.170 34.067 31.823 0.122 0.000 1.021 164 V HN 1.017 nan 8.190 nan 0.000 0.426 165 N N 3.764 122.523 118.700 0.097 0.000 2.457 165 N HA 0.350 5.094 4.740 0.006 0.000 0.250 165 N C 0.269 175.853 175.510 0.123 0.000 0.982 165 N CA -0.543 52.576 53.050 0.115 0.000 0.941 165 N CB 1.365 39.911 38.487 0.098 0.000 1.120 165 N HN 0.796 nan 8.380 nan 0.000 0.505 166 I N 1.258 121.910 120.570 0.136 0.000 3.806 166 I HA 0.139 4.312 4.170 0.006 0.000 0.321 166 I C 0.975 177.159 176.117 0.112 0.000 1.315 166 I CA -0.495 60.872 61.300 0.111 0.000 1.148 166 I CB -0.411 37.650 38.000 0.101 0.000 1.028 166 I HN 0.324 nan 8.210 nan 0.000 0.415 167 Y N 1.801 122.117 120.300 0.027 0.000 2.256 167 Y HA -0.160 4.392 4.550 0.003 0.000 0.288 167 Y C 2.261 178.157 175.900 -0.006 0.000 1.155 167 Y CA 1.762 59.864 58.100 0.003 0.000 1.203 167 Y CB -0.083 38.367 38.460 -0.017 0.000 0.980 167 Y HN 0.217 nan 8.280 nan 0.000 0.530 168 M N -0.543 119.027 119.600 -0.050 0.000 2.296 168 M HA 0.059 4.543 4.480 0.006 0.000 0.265 168 M C 0.919 177.134 176.300 -0.142 0.000 1.064 168 M CA 1.379 56.603 55.300 -0.126 0.000 1.109 168 M CB -0.210 32.381 32.600 -0.016 0.000 1.396 168 M HN 0.384 nan 8.290 nan 0.000 0.430 169 G N -1.541 107.208 108.800 -0.086 0.000 2.352 169 G HA2 0.045 4.009 3.960 0.006 0.000 0.302 169 G HA3 0.045 4.009 3.960 0.006 0.000 0.302 169 G C 0.036 174.929 174.900 -0.011 0.000 1.370 169 G CA -0.154 44.907 45.100 -0.066 0.000 0.918 169 G HN 0.109 nan 8.290 nan 0.000 0.610 170 T N -1.951 112.599 114.554 -0.007 0.000 3.057 170 T HA 0.032 4.386 4.350 0.006 0.000 0.254 170 T C 1.779 176.493 174.700 0.023 0.000 1.094 170 T CA 1.332 63.446 62.100 0.022 0.000 1.088 170 T CB 0.016 68.898 68.868 0.024 0.000 0.934 170 T HN 0.489 nan 8.240 nan 0.000 0.497 171 N N 2.298 120.997 118.700 -0.002 0.000 2.205 171 N HA -0.144 4.600 4.740 0.006 0.000 0.186 171 N C 2.022 177.559 175.510 0.045 0.000 1.015 171 N CA 1.693 54.745 53.050 0.003 0.000 0.862 171 N CB -0.644 37.832 38.487 -0.019 0.000 0.986 171 N HN 0.729 nan 8.380 nan 0.000 0.429 172 M N -0.981 118.647 119.600 0.048 0.000 2.260 172 M HA -0.139 4.344 4.480 0.006 0.000 0.261 172 M C 1.579 177.937 176.300 0.097 0.000 1.066 172 M CA 1.472 56.814 55.300 0.070 0.000 1.082 172 M CB -0.571 32.072 32.600 0.072 0.000 1.388 172 M HN 0.061 nan 8.290 nan 0.000 0.419 173 L N 0.697 121.980 121.223 0.101 0.000 2.191 173 L HA -0.133 4.210 4.340 0.006 0.000 0.212 173 L C 2.383 179.342 176.870 0.149 0.000 1.103 173 L CA 1.322 56.235 54.840 0.121 0.000 0.769 173 L CB -0.649 41.478 42.059 0.114 0.000 0.908 173 L HN 0.411 nan 8.230 nan 0.000 0.438 174 K N -0.412 120.085 120.400 0.163 0.000 2.280 174 K HA -0.123 4.201 4.320 0.006 0.000 0.202 174 K C 0.784 177.496 176.600 0.187 0.000 1.047 174 K CA 0.918 57.341 56.287 0.227 0.000 0.942 174 K CB -0.022 32.626 32.500 0.248 0.000 0.739 174 K HN 0.264 nan 8.250 nan 0.000 0.457 175 D N -0.310 120.168 120.400 0.130 0.000 2.395 175 D HA 0.176 4.820 4.640 0.006 0.000 0.213 175 D C 1.189 177.563 176.300 0.124 0.000 1.110 175 D CA 0.312 54.368 54.000 0.093 0.000 0.835 175 D CB 0.581 41.422 40.800 0.069 0.000 0.965 175 D HN 0.180 nan 8.370 nan 0.000 0.505 176 I N -0.865 119.800 120.570 0.157 0.000 3.570 176 I HA -0.026 4.148 4.170 0.006 0.000 0.270 176 I C 1.493 177.730 176.117 0.199 0.000 1.162 176 I CA 0.312 61.738 61.300 0.209 0.000 1.413 176 I CB 0.597 38.717 38.000 0.199 0.000 1.437 176 I HN -0.073 nan 8.210 nan 0.000 0.457 177 C N 0.560 119.945 119.300 0.140 0.000 2.697 177 C HA 0.150 4.614 4.460 0.006 0.000 0.267 177 C C 0.161 175.196 174.990 0.074 0.000 1.278 177 C CA -0.028 59.028 59.018 0.064 0.000 1.708 177 C CB -1.482 26.283 27.740 0.041 0.000 1.860 177 C HN 0.404 nan 8.230 nan 0.000 0.589 178 Y N 0.702 120.954 120.300 -0.079 0.000 2.479 178 Y HA 0.505 5.059 4.550 0.006 0.000 0.338 178 Y C -1.636 174.157 175.900 -0.179 0.000 1.055 178 Y CA -1.442 56.502 58.100 -0.259 0.000 1.023 178 Y CB 0.919 39.264 38.460 -0.192 0.000 1.287 178 Y HN 0.028 nan 8.280 nan 0.000 0.447 179 D N 4.882 124.860 120.400 -0.704 0.000 2.446 179 D HA 0.154 4.798 4.640 0.006 0.000 0.251 179 D C 0.569 176.299 176.300 -0.950 0.000 1.137 179 D CA -0.115 53.518 54.000 -0.611 0.000 0.890 179 D CB 1.271 41.924 40.800 -0.244 0.000 1.071 179 D HN 0.912 nan 8.370 nan 0.000 0.528 180 E N 2.984 122.507 120.200 -1.129 0.000 2.058 180 E HA -0.242 4.112 4.350 0.006 0.000 0.194 180 E C 1.609 177.994 176.600 -0.360 0.000 0.997 180 E CA 1.591 57.491 56.400 -0.833 0.000 0.801 180 E CB 0.173 29.604 29.700 -0.448 0.000 0.746 180 E HN 0.638 nan 8.360 nan 0.000 0.450 181 E N 0.663 120.702 120.200 -0.268 0.000 2.118 181 E HA -0.261 4.093 4.350 0.006 0.000 0.195 181 E C 1.431 177.954 176.600 -0.128 0.000 0.992 181 E CA 1.432 57.742 56.400 -0.150 0.000 0.804 181 E CB -0.203 29.429 29.700 -0.114 0.000 0.741 181 E HN 0.258 nan 8.360 nan 0.000 0.458 182 K N 0.394 120.695 120.400 -0.166 0.000 2.358 182 K HA 0.086 4.409 4.320 0.006 0.000 0.197 182 K C 0.249 176.772 176.600 -0.128 0.000 1.025 182 K CA 0.106 56.324 56.287 -0.116 0.000 1.104 182 K CB 0.069 32.517 32.500 -0.087 0.000 0.855 182 K HN 0.142 nan 8.250 nan 0.000 0.531 183 N N 2.152 120.740 118.700 -0.185 0.000 2.714 183 N HA -0.152 4.591 4.740 0.006 0.000 0.252 183 N C -1.222 174.152 175.510 -0.227 0.000 1.014 183 N CA 0.596 53.561 53.050 -0.141 0.000 0.735 183 N CB -0.157 38.349 38.487 0.031 0.000 0.924 183 N HN 0.051 nan 8.380 nan 0.000 0.540 184 K N 1.325 121.452 120.400 -0.456 0.000 2.203 184 K HA 0.416 4.740 4.320 0.006 0.000 0.251 184 K C -0.793 175.226 176.600 -0.969 0.000 0.944 184 K CA -0.236 55.721 56.287 -0.551 0.000 0.829 184 K CB 0.960 33.182 32.500 -0.463 0.000 1.125 184 K HN 0.159 nan 8.250 nan 0.000 0.430 185 Y N 0.989 120.864 120.300 -0.709 0.000 2.442 185 Y HA 0.428 4.981 4.550 0.006 0.000 0.344 185 Y C -0.640 174.730 175.900 -0.883 0.000 0.976 185 Y CA -0.854 56.885 58.100 -0.601 0.000 1.040 185 Y CB 1.700 39.981 38.460 -0.298 0.000 1.228 185 Y HN 0.400 nan 8.280 nan 0.000 0.451 186 Y N -0.635 119.507 120.300 -0.264 0.000 2.609 186 Y HA 0.645 5.199 4.550 0.006 0.000 0.342 186 Y C -0.231 175.374 175.900 -0.492 0.000 1.058 186 Y CA -1.437 56.301 58.100 -0.603 0.000 1.055 186 Y CB 2.042 39.584 38.460 -1.530 0.000 1.292 186 Y HN 0.399 nan 8.280 nan 0.000 0.476 187 S N 0.569 116.054 115.700 -0.357 0.000 2.608 187 S HA 0.926 5.399 4.470 0.006 0.000 0.291 187 S C -0.777 173.617 174.600 -0.343 0.000 1.146 187 S CA -0.600 57.292 58.200 -0.513 0.000 1.043 187 S CB 1.476 64.158 63.200 -0.863 0.000 1.037 187 S HN 0.782 nan 8.310 nan 0.000 0.520 188 A N 1.529 124.119 122.820 -0.383 0.000 2.572 188 A HA 0.818 5.142 4.320 0.006 0.000 0.295 188 A C -1.719 175.733 177.584 -0.220 0.000 1.072 188 A CA -0.689 51.266 52.037 -0.136 0.000 0.691 188 A CB 0.803 19.831 19.000 0.046 0.000 1.291 188 A HN 0.616 nan 8.150 nan 0.000 0.404 189 F N 1.056 121.104 119.950 0.163 0.000 2.427 189 F HA 0.526 5.056 4.527 0.005 0.000 0.346 189 F C 0.605 176.526 175.800 0.202 0.000 1.120 189 F CA -0.626 57.507 58.000 0.221 0.000 1.033 189 F CB 2.124 41.271 39.000 0.246 0.000 1.126 189 F HN 0.508 nan 8.300 nan 0.000 0.462 190 V N 2.273 122.430 119.914 0.406 0.000 2.617 190 V HA 0.544 4.668 4.120 0.006 0.000 0.298 190 V C -0.196 176.078 176.094 0.300 0.000 1.048 190 V CA -1.136 61.351 62.300 0.311 0.000 0.964 190 V CB 1.461 33.447 31.823 0.270 0.000 1.004 190 V HN 0.629 nan 8.190 nan 0.000 0.466 191 L N 4.052 125.403 121.223 0.214 0.000 2.462 191 L HA 0.237 4.580 4.340 0.006 0.000 0.272 191 L C 0.813 177.773 176.870 0.149 0.000 1.166 191 L CA 0.016 54.958 54.840 0.171 0.000 0.880 191 L CB 0.998 43.136 42.059 0.132 0.000 1.142 191 L HN 0.664 nan 8.230 nan 0.000 0.473 192 V N 1.887 121.878 119.914 0.130 0.000 3.001 192 V HA 0.151 4.275 4.120 0.006 0.000 0.228 192 V C 0.084 176.223 176.094 0.076 0.000 1.204 192 V CA 0.423 62.774 62.300 0.085 0.000 1.247 192 V CB 0.572 32.392 31.823 -0.005 0.000 1.093 192 V HN 0.706 nan 8.190 nan 0.000 0.504 193 K N 1.828 122.238 120.400 0.017 0.000 2.545 193 K HA 0.496 4.819 4.320 0.006 0.000 0.252 193 K C -0.425 176.151 176.600 -0.041 0.000 0.948 193 K CA -0.054 56.189 56.287 -0.074 0.000 0.827 193 K CB 1.495 33.840 32.500 -0.257 0.000 1.128 193 K HN 0.501 nan 8.250 nan 0.000 0.429 194 T N -0.335 114.203 114.554 -0.027 0.000 2.936 194 T HA 0.273 4.627 4.350 0.006 0.000 0.282 194 T C 1.066 175.745 174.700 -0.035 0.000 1.003 194 T CA -0.096 61.999 62.100 -0.009 0.000 1.005 194 T CB 1.265 70.145 68.868 0.021 0.000 1.097 194 T HN 0.589 nan 8.240 nan 0.000 0.532 195 T N -1.717 112.824 114.554 -0.021 0.000 3.081 195 T HA 0.057 4.410 4.350 0.006 0.000 0.255 195 T C 0.838 175.524 174.700 -0.023 0.000 1.113 195 T CA -0.414 61.667 62.100 -0.032 0.000 1.082 195 T CB -0.659 68.198 68.868 -0.018 0.000 0.939 195 T HN 0.782 nan 8.240 nan 0.000 0.506 196 N N 3.056 121.749 118.700 -0.012 0.000 2.441 196 N HA 0.044 4.788 4.740 0.006 0.000 0.251 196 N C -1.827 173.668 175.510 -0.025 0.000 1.242 196 N CA -1.237 51.807 53.050 -0.009 0.000 0.898 196 N CB 0.646 39.133 38.487 -0.001 0.000 1.100 196 N HN 0.111 nan 8.380 nan 0.000 0.443 197 P HA -0.142 nan 4.420 nan 0.000 0.220 197 P C 0.262 177.534 177.300 -0.046 0.000 1.148 197 P CA 1.359 64.441 63.100 -0.029 0.000 0.803 197 P CB 0.062 31.751 31.700 -0.019 0.000 0.782 198 D N -0.518 119.849 120.400 -0.055 0.000 2.427 198 D HA -0.006 4.638 4.640 0.006 0.000 0.224 198 D C 1.160 177.393 176.300 -0.111 0.000 1.157 198 D CA 0.017 53.964 54.000 -0.088 0.000 0.828 198 D CB -0.585 40.156 40.800 -0.098 0.000 0.974 198 D HN 0.142 nan 8.370 nan 0.000 0.498 199 S N -0.240 115.412 115.700 -0.080 0.000 2.442 199 S HA -0.088 4.386 4.470 0.006 0.000 0.236 199 S C 2.081 176.628 174.600 -0.089 0.000 1.007 199 S CA 0.540 58.697 58.200 -0.071 0.000 0.965 199 S CB -0.295 62.873 63.200 -0.054 0.000 0.773 199 S HN 0.339 nan 8.310 nan 0.000 0.504 200 A N 2.004 124.762 122.820 -0.103 0.000 2.019 200 A HA 0.083 4.407 4.320 0.006 0.000 0.219 200 A C 2.039 179.542 177.584 -0.135 0.000 1.164 200 A CA 1.130 53.111 52.037 -0.093 0.000 0.644 200 A CB -0.814 18.138 19.000 -0.080 0.000 0.805 200 A HN 0.630 nan 8.150 nan 0.000 0.449 201 I N -1.956 118.454 120.570 -0.267 0.000 2.194 201 I HA -0.288 3.885 4.170 0.006 0.000 0.246 201 I C 1.776 177.580 176.117 -0.522 0.000 1.093 201 I CA 2.036 63.041 61.300 -0.491 0.000 1.355 201 I CB -0.045 37.483 38.000 -0.786 0.000 1.046 201 I HN 0.354 nan 8.210 nan 0.000 0.413 202 F N -0.172 119.756 119.950 -0.037 0.000 2.592 202 F HA 0.142 4.670 4.527 0.002 0.000 0.280 202 F C 2.461 178.259 175.800 -0.004 0.000 1.083 202 F CA 0.007 57.983 58.000 -0.040 0.000 1.365 202 F CB -0.742 38.191 39.000 -0.111 0.000 1.100 202 F HN -0.080 nan 8.300 nan 0.000 0.633 203 Q N 0.565 120.454 119.800 0.149 0.000 2.167 203 Q HA -0.111 4.232 4.340 0.006 0.000 0.202 203 Q C 1.522 177.621 176.000 0.165 0.000 0.970 203 Q CA 1.454 57.343 55.803 0.143 0.000 0.855 203 Q CB 0.001 28.792 28.738 0.087 0.000 0.911 203 Q HN 0.408 nan 8.270 nan 0.000 0.438 204 K N -0.916 119.542 120.400 0.096 0.000 2.367 204 K HA 0.121 4.445 4.320 0.006 0.000 0.198 204 K C 1.427 178.063 176.600 0.060 0.000 1.132 204 K CA 0.165 56.512 56.287 0.100 0.000 0.941 204 K CB 0.400 32.926 32.500 0.043 0.000 1.052 204 K HN 0.007 nan 8.250 nan 0.000 0.507 205 N N 1.122 119.842 118.700 0.033 0.000 2.331 205 N HA -0.002 4.742 4.740 0.006 0.000 0.180 205 N C 0.456 175.998 175.510 0.053 0.000 1.019 205 N CA 0.675 53.740 53.050 0.025 0.000 0.881 205 N CB 0.009 38.490 38.487 -0.010 0.000 0.972 205 N HN 0.087 nan 8.380 nan 0.000 0.435 206 L N 0.696 121.973 121.223 0.090 0.000 2.395 206 L HA 0.282 4.625 4.340 0.006 0.000 0.269 206 L C 0.617 177.522 176.870 0.058 0.000 1.133 206 L CA -0.324 54.574 54.840 0.096 0.000 0.812 206 L CB 1.060 43.208 42.059 0.148 0.000 1.125 206 L HN 0.081 nan 8.230 nan 0.000 0.452 207 S N 2.247 117.970 115.700 0.038 0.000 2.656 207 S HA 0.834 5.308 4.470 0.006 0.000 0.273 207 S C -1.302 173.300 174.600 0.004 0.000 1.168 207 S CA -0.865 57.338 58.200 0.006 0.000 0.817 207 S CB 2.225 65.419 63.200 -0.009 0.000 1.146 207 S HN 0.437 nan 8.310 nan 0.000 0.475 208 L N 0.939 122.152 121.223 -0.015 0.000 2.513 208 L HA 0.662 5.006 4.340 0.006 0.000 0.261 208 L C -0.597 176.261 176.870 -0.021 0.000 0.945 208 L CA 0.331 55.164 54.840 -0.011 0.000 0.848 208 L CB 1.157 43.212 42.059 -0.007 0.000 1.334 208 L HN 0.962 nan 8.230 nan 0.000 0.407 209 D N 2.278 122.671 120.400 -0.013 0.000 3.528 209 D HA -0.320 4.324 4.640 0.006 0.000 0.163 209 D C 0.056 176.343 176.300 -0.021 0.000 1.069 209 D CA 1.741 55.733 54.000 -0.013 0.000 1.082 209 D CB -0.286 40.506 40.800 -0.012 0.000 0.538 209 D HN 0.821 nan 8.370 nan 0.000 0.579 210 N N 1.158 119.841 118.700 -0.029 0.000 2.458 210 N HA 0.244 4.988 4.740 0.006 0.000 0.274 210 N C -1.134 174.334 175.510 -0.070 0.000 1.242 210 N CA 0.068 53.096 53.050 -0.037 0.000 0.904 210 N CB 0.299 38.773 38.487 -0.022 0.000 1.206 210 N HN 0.097 nan 8.380 nan 0.000 0.510 211 K N 0.165 120.509 120.400 -0.093 0.000 2.427 211 K HA 0.301 4.624 4.320 0.006 0.000 0.252 211 K C -0.559 175.936 176.600 -0.175 0.000 0.931 211 K CA -0.734 55.449 56.287 -0.172 0.000 0.793 211 K CB 2.316 34.705 32.500 -0.185 0.000 1.211 211 K HN 0.121 nan 8.250 nan 0.000 0.426 212 Q N 0.636 120.290 119.800 -0.244 0.000 2.432 212 Q HA 0.043 4.387 4.340 0.006 0.000 0.264 212 Q C 1.150 177.035 176.000 -0.192 0.000 1.035 212 Q CA 0.129 55.837 55.803 -0.159 0.000 0.908 212 Q CB 0.768 29.464 28.738 -0.069 0.000 1.280 212 Q HN 0.857 nan 8.270 nan 0.000 0.455 213 A N 2.170 124.973 122.820 -0.029 0.000 1.948 213 A HA -0.266 4.057 4.320 0.006 0.000 0.220 213 A C 1.790 179.364 177.584 -0.017 0.000 1.177 213 A CA 2.144 54.187 52.037 0.010 0.000 0.636 213 A CB -0.952 18.109 19.000 0.102 0.000 0.815 213 A HN 0.904 nan 8.150 nan 0.000 0.449 214 Y N -0.958 119.317 120.300 -0.041 0.000 2.274 214 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 214 Y C 1.849 177.691 175.900 -0.098 0.000 1.145 214 Y CA 1.179 59.240 58.100 -0.064 0.000 1.203 214 Y CB -0.904 37.515 38.460 -0.068 0.000 0.984 214 Y HN -0.001 nan 8.280 nan 0.000 0.533 215 V N 1.142 120.566 119.914 -0.818 0.000 2.379 215 V HA -0.238 3.886 4.120 0.006 0.000 0.245 215 V C 2.509 178.506 176.094 -0.162 0.000 1.044 215 V CA 1.422 63.406 62.300 -0.526 0.000 1.036 215 V CB -0.577 30.837 31.823 -0.682 0.000 0.664 215 V HN 0.422 nan 8.190 nan 0.000 0.453 216 I N -0.358 120.124 120.570 -0.147 0.000 2.163 216 I HA -0.317 3.857 4.170 0.006 0.000 0.243 216 I C 2.402 178.507 176.117 -0.019 0.000 1.085 216 I CA 2.113 63.386 61.300 -0.044 0.000 1.347 216 I CB -1.025 36.955 38.000 -0.033 0.000 1.044 216 I HN 0.348 nan 8.210 nan 0.000 0.408 217 M N 0.511 120.094 119.600 -0.028 0.000 2.086 217 M HA -0.187 4.297 4.480 0.006 0.000 0.261 217 M C 2.396 178.655 176.300 -0.068 0.000 1.067 217 M CA 2.165 57.462 55.300 -0.006 0.000 1.116 217 M CB -0.108 32.516 32.600 0.040 0.000 1.348 217 M HN 0.224 nan 8.290 nan 0.000 0.407 218 A N -0.292 122.382 122.820 -0.244 0.000 1.883 218 A HA -0.282 4.042 4.320 0.006 0.000 0.217 218 A C 1.916 179.320 177.584 -0.300 0.000 1.186 218 A CA 2.163 53.816 52.037 -0.641 0.000 0.624 218 A CB -0.972 17.295 19.000 -1.222 0.000 0.822 218 A HN 0.629 nan 8.150 nan 0.000 0.444 219 Q N -0.343 119.428 119.800 -0.048 0.000 2.050 219 Q HA -0.171 4.173 4.340 0.006 0.000 0.202 219 Q C 1.899 177.983 176.000 0.140 0.000 0.980 219 Q CA 2.003 57.923 55.803 0.194 0.000 0.840 219 Q CB -0.265 28.635 28.738 0.271 0.000 0.898 219 Q HN 0.614 nan 8.270 nan 0.000 0.424 220 E N -0.039 120.213 120.200 0.085 0.000 2.110 220 E HA -0.161 4.192 4.350 0.006 0.000 0.193 220 E C 1.828 178.488 176.600 0.100 0.000 0.988 220 E CA 1.166 57.613 56.400 0.077 0.000 0.804 220 E CB -0.445 29.282 29.700 0.046 0.000 0.745 220 E HN 0.491 nan 8.360 nan 0.000 0.458 221 A N 1.166 124.062 122.820 0.128 0.000 1.902 221 A HA -0.119 4.205 4.320 0.006 0.000 0.217 221 A C 2.371 180.065 177.584 0.184 0.000 1.181 221 A CA 0.965 53.108 52.037 0.177 0.000 0.623 221 A CB -0.619 18.548 19.000 0.279 0.000 0.818 221 A HN 0.177 nan 8.150 nan 0.000 0.443 222 L N -0.519 120.832 121.223 0.212 0.000 2.093 222 L HA -0.206 4.137 4.340 0.006 0.000 0.208 222 L C 2.306 179.271 176.870 0.159 0.000 1.085 222 L CA 1.552 56.506 54.840 0.189 0.000 0.755 222 L CB -0.793 41.416 42.059 0.249 0.000 0.904 222 L HN 0.537 nan 8.230 nan 0.000 0.435 223 N N -0.264 118.527 118.700 0.151 0.000 2.104 223 N HA -0.259 4.484 4.740 0.006 0.000 0.190 223 N C 1.843 177.432 175.510 0.132 0.000 1.024 223 N CA 1.255 54.381 53.050 0.127 0.000 0.853 223 N CB -0.115 38.430 38.487 0.097 0.000 1.008 223 N HN 0.165 nan 8.380 nan 0.000 0.424 224 M N 0.835 120.507 119.600 0.121 0.000 2.132 224 M HA -0.048 4.435 4.480 0.006 0.000 0.263 224 M C 2.204 178.606 176.300 0.169 0.000 1.065 224 M CA 1.270 56.655 55.300 0.141 0.000 1.122 224 M CB -0.541 32.122 32.600 0.104 0.000 1.365 224 M HN -0.043 nan 8.290 nan 0.000 0.411 225 S N -0.522 115.254 115.700 0.127 0.000 2.370 225 S HA -0.157 4.317 4.470 0.006 0.000 0.226 225 S C 1.986 176.629 174.600 0.071 0.000 1.033 225 S CA 2.114 60.368 58.200 0.091 0.000 1.011 225 S CB -0.528 62.721 63.200 0.080 0.000 0.852 225 S HN 0.758 nan 8.310 nan 0.000 0.457 226 S N -0.034 115.722 115.700 0.092 0.000 2.371 226 S HA -0.125 4.349 4.470 0.006 0.000 0.224 226 S C 1.769 176.402 174.600 0.056 0.000 1.029 226 S CA 1.081 59.319 58.200 0.063 0.000 0.978 226 S CB -1.173 62.073 63.200 0.076 0.000 0.833 226 S HN 0.719 nan 8.310 nan 0.000 0.466 227 Y N 2.608 122.907 120.300 -0.002 0.000 2.193 227 Y HA -0.047 4.507 4.550 0.007 0.000 0.285 227 Y C 1.794 177.661 175.900 -0.055 0.000 1.166 227 Y CA 1.479 59.569 58.100 -0.017 0.000 1.181 227 Y CB -0.402 38.059 38.460 0.001 0.000 0.976 227 Y HN 0.212 nan 8.280 nan 0.000 0.520 228 L N 0.561 121.723 121.223 -0.102 0.000 2.554 228 L HA -0.053 4.290 4.340 0.006 0.000 0.226 228 L C 0.360 177.087 176.870 -0.238 0.000 1.137 228 L CA 0.483 55.175 54.840 -0.246 0.000 0.863 228 L CB -0.476 41.549 42.059 -0.058 0.000 0.985 228 L HN 0.266 nan 8.230 nan 0.000 0.451 229 N N 0.460 119.050 118.700 -0.183 0.000 2.727 229 N HA -0.221 4.523 4.740 0.006 0.000 0.249 229 N C 0.981 176.360 175.510 -0.219 0.000 1.048 229 N CA 0.575 53.514 53.050 -0.185 0.000 0.714 229 N CB -1.372 36.976 38.487 -0.231 0.000 0.959 229 N HN 0.394 nan 8.380 nan 0.000 0.544 230 L N 0.387 121.531 121.223 -0.131 0.000 2.017 230 L HA -0.148 4.196 4.340 0.006 0.000 0.208 230 L C 2.227 179.010 176.870 -0.145 0.000 1.073 230 L CA 1.413 56.173 54.840 -0.134 0.000 0.745 230 L CB -0.312 41.714 42.059 -0.054 0.000 0.894 230 L HN 0.270 nan 8.230 nan 0.000 0.432 231 E N 0.028 120.182 120.200 -0.076 0.000 2.204 231 E HA -0.245 4.109 4.350 0.006 0.000 0.195 231 E C 2.165 178.710 176.600 -0.091 0.000 0.990 231 E CA 0.986 57.361 56.400 -0.042 0.000 0.821 231 E CB -0.053 29.654 29.700 0.013 0.000 0.750 231 E HN 0.538 nan 8.360 nan 0.000 0.477 232 Q N 0.268 119.982 119.800 -0.144 0.000 2.291 232 Q HA -0.009 4.335 4.340 0.006 0.000 0.205 232 Q C 1.063 176.920 176.000 -0.240 0.000 0.970 232 Q CA 0.721 56.422 55.803 -0.170 0.000 0.876 232 Q CB 0.184 28.811 28.738 -0.183 0.000 0.935 232 Q HN 0.146 nan 8.270 nan 0.000 0.455 233 N N 0.548 119.045 118.700 -0.338 0.000 2.238 233 N HA 0.074 4.818 4.740 0.006 0.000 0.222 233 N C -0.650 174.729 175.510 -0.218 0.000 1.133 233 N CA -0.010 52.797 53.050 -0.404 0.000 0.854 233 N CB 0.551 38.477 38.487 -0.934 0.000 1.041 233 N HN 0.165 nan 8.380 nan 0.000 0.510 234 N N 1.552 120.172 118.700 -0.134 0.000 2.735 234 N HA -0.144 4.600 4.740 0.006 0.000 0.248 234 N C -0.678 174.816 175.510 -0.027 0.000 1.083 234 N CA 1.158 54.176 53.050 -0.052 0.000 0.703 234 N CB -0.590 37.877 38.487 -0.033 0.000 1.005 234 N HN 0.460 nan 8.380 nan 0.000 0.550 235 E N -0.520 119.643 120.200 -0.061 0.000 2.393 235 E HA 0.768 5.122 4.350 0.006 0.000 0.265 235 E C 0.055 176.619 176.600 -0.061 0.000 0.941 235 E CA -0.576 55.757 56.400 -0.112 0.000 0.801 235 E CB 1.453 31.064 29.700 -0.148 0.000 1.313 235 E HN 0.140 nan 8.360 nan 0.000 0.435 236 F N -1.903 117.921 119.950 -0.211 0.000 2.713 236 F HA 0.617 5.147 4.527 0.005 0.000 0.311 236 F C -1.203 174.449 175.800 -0.247 0.000 1.141 236 F CA -1.140 56.708 58.000 -0.254 0.000 0.939 236 F CB 0.766 39.493 39.000 -0.455 0.000 1.325 236 F HN 0.235 nan 8.300 nan 0.000 0.453 237 I N 1.683 122.301 120.570 0.081 0.000 2.354 237 I HA 0.677 4.851 4.170 0.006 0.000 0.292 237 I C 0.366 176.503 176.117 0.035 0.000 0.989 237 I CA -0.483 60.829 61.300 0.019 0.000 1.188 237 I CB 1.410 39.437 38.000 0.044 0.000 1.342 237 I HN 0.964 nan 8.210 nan 0.000 0.457 238 G N 5.051 113.849 108.800 -0.003 0.000 3.016 238 G HA2 0.746 4.710 3.960 0.006 0.000 0.270 238 G HA3 0.746 4.710 3.960 0.006 0.000 0.270 238 G C -1.372 173.612 174.900 0.141 0.000 1.352 238 G CA -0.341 44.700 45.100 -0.097 0.000 1.060 238 G HN 0.264 nan 8.290 nan 0.000 0.538 239 F N -0.741 119.486 119.950 0.461 0.000 2.551 239 F HA 0.517 5.051 4.527 0.012 0.000 0.316 239 F C 0.053 176.045 175.800 0.320 0.000 1.089 239 F CA -1.443 56.746 58.000 0.316 0.000 0.915 239 F CB 2.198 41.307 39.000 0.182 0.000 1.186 239 F HN 0.146 nan 8.300 nan 0.000 0.456 240 V N 3.879 124.050 119.914 0.428 0.000 2.385 240 V HA 0.524 4.648 4.120 0.006 0.000 0.269 240 V C -0.397 175.804 176.094 0.178 0.000 1.043 240 V CA -0.570 61.870 62.300 0.232 0.000 0.906 240 V CB 1.117 33.040 31.823 0.166 0.000 0.995 240 V HN 0.520 nan 8.190 nan 0.000 0.467 241 V N 4.101 124.097 119.914 0.137 0.000 2.525 241 V HA 0.581 4.705 4.120 0.006 0.000 0.299 241 V C 0.767 176.872 176.094 0.018 0.000 1.034 241 V CA -0.611 61.734 62.300 0.075 0.000 0.863 241 V CB 1.725 33.619 31.823 0.118 0.000 0.999 241 V HN 0.922 nan 8.190 nan 0.000 0.423 242 G N 2.854 111.633 108.800 -0.035 0.000 2.414 242 G HA2 0.354 4.318 3.960 0.006 0.000 0.236 242 G HA3 0.354 4.318 3.960 0.006 0.000 0.236 242 G C 1.025 175.864 174.900 -0.102 0.000 1.293 242 G CA 0.278 45.339 45.100 -0.065 0.000 0.869 242 G HN 1.166 nan 8.290 nan 0.000 0.556 243 A N 2.023 124.799 122.820 -0.075 0.000 2.209 243 A HA -0.044 4.280 4.320 0.006 0.000 0.212 243 A C 1.921 179.383 177.584 -0.202 0.000 1.158 243 A CA 1.335 53.337 52.037 -0.058 0.000 0.742 243 A CB -0.177 18.831 19.000 0.013 0.000 0.790 243 A HN 0.717 nan 8.150 nan 0.000 0.472 244 N N -1.056 117.459 118.700 -0.309 0.000 2.236 244 N HA 0.061 4.804 4.740 0.006 0.000 0.196 244 N C -0.355 174.658 175.510 -0.828 0.000 1.114 244 N CA 0.384 53.128 53.050 -0.509 0.000 0.859 244 N CB -0.056 38.324 38.487 -0.179 0.000 0.982 244 N HN 0.038 nan 8.380 nan 0.000 0.493 245 S N 0.933 116.222 115.700 -0.685 0.000 2.497 245 S HA 0.263 4.737 4.470 0.006 0.000 0.176 245 S C -0.052 174.332 174.600 -0.359 0.000 1.445 245 S CA -0.765 57.166 58.200 -0.449 0.000 1.092 245 S CB -0.425 62.613 63.200 -0.269 0.000 1.216 245 S HN 0.237 nan 8.310 nan 0.000 0.486 246 Y N 0.978 121.293 120.300 0.025 0.000 2.200 246 Y HA -0.133 4.420 4.550 0.004 0.000 0.290 246 Y C 2.088 178.032 175.900 0.073 0.000 1.137 246 Y CA 0.750 58.883 58.100 0.054 0.000 1.163 246 Y CB -0.259 38.235 38.460 0.056 0.000 0.988 246 Y HN 0.337 nan 8.280 nan 0.000 0.518 247 D N 0.344 120.845 120.400 0.168 0.000 2.117 247 D HA -0.136 4.508 4.640 0.006 0.000 0.197 247 D C 1.826 178.232 176.300 0.176 0.000 0.987 247 D CA 1.440 55.538 54.000 0.163 0.000 0.829 247 D CB -0.138 40.732 40.800 0.117 0.000 0.961 247 D HN 0.422 nan 8.370 nan 0.000 0.460 248 E N 0.019 120.245 120.200 0.042 0.000 2.072 248 E HA -0.100 4.253 4.350 0.006 0.000 0.190 248 E C 1.853 178.563 176.600 0.183 0.000 0.982 248 E CA 0.456 56.846 56.400 -0.016 0.000 0.803 248 E CB -0.150 29.268 29.700 -0.470 0.000 0.755 248 E HN 0.100 nan 8.360 nan 0.000 0.453 249 M N 0.830 120.509 119.600 0.131 0.000 2.080 249 M HA -0.190 4.294 4.480 0.006 0.000 0.260 249 M C 1.762 178.216 176.300 0.258 0.000 1.068 249 M CA 1.772 57.187 55.300 0.192 0.000 1.109 249 M CB -0.391 32.301 32.600 0.153 0.000 1.342 249 M HN 0.076 nan 8.290 nan 0.000 0.405 250 N N -1.562 117.290 118.700 0.254 0.000 2.058 250 N HA -0.247 4.496 4.740 0.006 0.000 0.191 250 N C 1.872 177.561 175.510 0.298 0.000 1.037 250 N CA 1.774 54.971 53.050 0.245 0.000 0.848 250 N CB -0.406 38.215 38.487 0.223 0.000 1.021 250 N HN 0.516 nan 8.380 nan 0.000 0.422 251 Y N 0.791 121.255 120.300 0.272 0.000 2.128 251 Y HA -0.196 4.361 4.550 0.012 0.000 0.284 251 Y C 1.968 178.126 175.900 0.430 0.000 1.154 251 Y CA 1.454 59.769 58.100 0.359 0.000 1.149 251 Y CB -0.106 38.549 38.460 0.325 0.000 0.976 251 Y HN 0.160 nan 8.280 nan 0.000 0.505 252 I N 0.267 121.241 120.570 0.673 0.000 2.179 252 I HA -0.252 3.922 4.170 0.006 0.000 0.242 252 I C 2.450 178.885 176.117 0.529 0.000 1.088 252 I CA 1.514 63.232 61.300 0.696 0.000 1.357 252 I CB -1.182 37.155 38.000 0.562 0.000 1.051 252 I HN 0.233 nan 8.210 nan 0.000 0.409 253 R N 1.118 121.833 120.500 0.358 0.000 2.092 253 R HA -0.103 4.240 4.340 0.006 0.000 0.231 253 R C 2.201 178.591 176.300 0.150 0.000 1.119 253 R CA 1.936 58.190 56.100 0.256 0.000 0.970 253 R CB -0.938 29.485 30.300 0.206 0.000 0.864 253 R HN 0.258 nan 8.270 nan 0.000 0.440 254 T N -0.400 114.203 114.554 0.080 0.000 2.737 254 T HA -0.096 4.257 4.350 0.006 0.000 0.265 254 T C 1.095 175.605 174.700 -0.317 0.000 1.038 254 T CA 1.631 63.651 62.100 -0.133 0.000 1.144 254 T CB -0.317 68.431 68.868 -0.200 0.000 0.866 254 T HN 0.248 nan 8.240 nan 0.000 0.434 255 Y N -0.715 119.399 120.300 -0.310 0.000 2.510 255 Y HA 0.323 4.882 4.550 0.016 0.000 0.273 255 Y C 0.326 175.870 175.900 -0.593 0.000 1.119 255 Y CA -0.199 57.583 58.100 -0.530 0.000 1.286 255 Y CB 0.289 38.227 38.460 -0.869 0.000 1.061 255 Y HN 0.124 nan 8.280 nan 0.000 0.542 256 F N -0.189 119.880 119.950 0.198 0.000 2.471 256 F HA 0.375 4.903 4.527 0.003 0.000 0.318 256 F C -1.962 173.923 175.800 0.141 0.000 1.308 256 F CA -2.875 55.256 58.000 0.218 0.000 1.162 256 F CB 0.624 39.865 39.000 0.402 0.000 1.383 256 F HN -0.124 nan 8.300 nan 0.000 0.552 257 P HA -0.187 nan 4.420 nan 0.000 0.217 257 P C 0.179 177.578 177.300 0.165 0.000 1.151 257 P CA 1.755 64.924 63.100 0.114 0.000 0.849 257 P CB 0.131 31.851 31.700 0.033 0.000 0.787 258 N N -1.836 116.926 118.700 0.103 0.000 2.275 258 N HA 0.104 4.848 4.740 0.006 0.000 0.236 258 N C -0.042 175.323 175.510 -0.240 0.000 1.154 258 N CA -0.418 52.595 53.050 -0.062 0.000 0.866 258 N CB -0.169 38.291 38.487 -0.045 0.000 1.093 258 N HN 0.235 nan 8.380 nan 0.000 0.515 259 C N -0.340 118.902 119.300 -0.096 0.000 2.657 259 C HA 0.335 4.798 4.460 0.006 0.000 0.404 259 C C 0.265 175.025 174.990 -0.382 0.000 1.291 259 C CA -1.300 57.598 59.018 -0.200 0.000 2.218 259 C CB -0.767 26.941 27.740 -0.053 0.000 2.687 259 C HN 0.238 nan 8.230 nan 0.000 0.634 260 Y N 1.528 121.557 120.300 -0.452 0.000 2.313 260 Y HA 0.647 5.200 4.550 0.005 0.000 0.332 260 Y C 0.681 176.564 175.900 -0.027 0.000 1.071 260 Y CA -0.198 57.683 58.100 -0.366 0.000 1.169 260 Y CB 0.654 38.623 38.460 -0.819 0.000 1.192 260 Y HN 0.536 nan 8.280 nan 0.000 0.487 261 I N 4.748 125.457 120.570 0.232 0.000 2.509 261 I HA 0.277 4.451 4.170 0.006 0.000 0.293 261 I C -1.278 174.956 176.117 0.196 0.000 1.020 261 I CA -1.058 60.413 61.300 0.286 0.000 1.088 261 I CB 1.951 40.085 38.000 0.224 0.000 1.267 261 I HN 0.339 nan 8.210 nan 0.000 0.430 262 L N 5.381 126.643 121.223 0.064 0.000 2.313 262 L HA 0.536 4.879 4.340 0.006 0.000 0.283 262 L C -0.414 176.426 176.870 -0.049 0.000 1.013 262 L CA 0.242 54.965 54.840 -0.196 0.000 0.816 262 L CB 1.653 43.287 42.059 -0.709 0.000 1.236 262 L HN 0.528 nan 8.230 nan 0.000 0.419 263 S N 7.267 122.947 115.700 -0.034 0.000 2.622 263 S HA 0.636 5.110 4.470 0.006 0.000 0.283 263 S C -2.681 171.905 174.600 -0.023 0.000 1.197 263 S CA -1.174 57.024 58.200 -0.003 0.000 1.146 263 S CB 0.570 63.788 63.200 0.029 0.000 1.007 263 S HN 0.594 nan 8.310 nan 0.000 0.478 264 P HA 0.566 nan 4.420 nan 0.000 0.280 264 P C 0.618 177.908 177.300 -0.017 0.000 1.272 264 P CA 0.003 63.089 63.100 -0.024 0.000 0.819 264 P CB 1.280 32.974 31.700 -0.009 0.000 1.122 265 G N -0.284 108.506 108.800 -0.016 0.000 2.229 265 G HA2 -0.127 3.836 3.960 0.006 0.000 0.189 265 G HA3 -0.127 3.836 3.960 0.006 0.000 0.189 265 G C -0.021 174.886 174.900 0.012 0.000 1.000 265 G CA -0.455 44.642 45.100 -0.004 0.000 0.663 265 G HN 0.404 nan 8.290 nan 0.000 0.493 266 I N 1.715 122.287 120.570 0.004 0.000 2.474 266 I HA 0.531 4.704 4.170 0.006 0.000 0.287 266 I C 1.571 177.697 176.117 0.015 0.000 1.048 266 I CA 1.613 62.933 61.300 0.032 0.000 1.383 266 I CB 0.230 38.249 38.000 0.032 0.000 1.412 266 I HN 1.127 nan 8.210 nan 0.000 0.531 267 G N 5.422 114.274 108.800 0.087 0.000 3.299 267 G HA2 -0.258 3.706 3.960 0.006 0.000 0.251 267 G HA3 -0.258 3.706 3.960 0.006 0.000 0.251 267 G C 0.975 175.921 174.900 0.077 0.000 1.741 267 G CA 0.605 45.770 45.100 0.109 0.000 1.151 267 G HN 0.764 nan 8.290 nan 0.000 0.561 268 A N -0.005 122.844 122.820 0.049 0.000 1.972 268 A HA 0.127 4.450 4.320 0.006 0.000 0.219 268 A C 2.090 179.701 177.584 0.045 0.000 1.169 268 A CA 2.407 54.472 52.037 0.047 0.000 0.635 268 A CB -0.373 18.650 19.000 0.039 0.000 0.810 268 A HN 0.700 nan 8.150 nan 0.000 0.446 269 Q N -1.439 118.385 119.800 0.040 0.000 2.247 269 Q HA 0.137 4.481 4.340 0.006 0.000 0.204 269 Q C -0.130 175.897 176.000 0.044 0.000 0.872 269 Q CA -0.104 55.721 55.803 0.036 0.000 0.951 269 Q CB 0.366 29.120 28.738 0.026 0.000 1.099 269 Q HN 0.621 nan 8.270 nan 0.000 0.501 270 N N -0.418 118.318 118.700 0.059 0.000 2.925 270 N HA -0.124 4.620 4.740 0.006 0.000 0.244 270 N C 0.246 175.815 175.510 0.098 0.000 1.000 270 N CA 0.780 53.875 53.050 0.074 0.000 0.895 270 N CB -1.037 37.487 38.487 0.063 0.000 1.119 270 N HN 0.463 nan 8.380 nan 0.000 0.569 271 G N 0.445 109.303 108.800 0.096 0.000 2.750 271 G HA2 0.120 4.084 3.960 0.006 0.000 0.250 271 G HA3 0.120 4.084 3.960 0.006 0.000 0.250 271 G C -0.190 174.830 174.900 0.200 0.000 1.230 271 G CA 0.223 45.410 45.100 0.144 0.000 0.883 271 G HN 0.273 nan 8.290 nan 0.000 0.573 272 D N 0.515 121.099 120.400 0.307 0.000 2.441 272 D HA 0.155 4.799 4.640 0.006 0.000 0.231 272 D C 1.269 177.695 176.300 0.209 0.000 1.073 272 D CA -0.707 53.421 54.000 0.213 0.000 0.850 272 D CB 1.594 42.461 40.800 0.111 0.000 1.062 272 D HN 0.100 nan 8.370 nan 0.000 0.524 273 L N 5.602 126.928 121.223 0.172 0.000 2.012 273 L HA -0.163 4.180 4.340 0.006 0.000 0.210 273 L C 2.140 179.086 176.870 0.126 0.000 1.073 273 L CA 1.768 56.701 54.840 0.155 0.000 0.748 273 L CB -0.599 41.558 42.059 0.163 0.000 0.891 273 L HN 0.613 nan 8.230 nan 0.000 0.431 274 H N 0.251 119.344 119.070 0.039 0.000 2.319 274 H HA -0.177 4.382 4.556 0.005 0.000 0.299 274 H C 2.156 177.487 175.328 0.004 0.000 1.092 274 H CA 2.219 58.270 56.048 0.004 0.000 1.302 274 H CB 0.197 29.942 29.762 -0.028 0.000 1.373 274 H HN 0.394 nan 8.280 nan 0.000 0.497 275 K N -0.621 119.875 120.400 0.161 0.000 2.057 275 K HA -0.078 4.245 4.320 0.006 0.000 0.206 275 K C 2.297 179.006 176.600 0.181 0.000 1.050 275 K CA 1.596 57.917 56.287 0.058 0.000 0.935 275 K CB -0.026 32.260 32.500 -0.358 0.000 0.715 275 K HN 0.222 nan 8.250 nan 0.000 0.439 276 T N 1.906 116.626 114.554 0.276 0.000 2.708 276 T HA -0.130 4.223 4.350 0.006 0.000 0.266 276 T C 1.694 176.492 174.700 0.163 0.000 1.037 276 T CA 1.018 63.285 62.100 0.278 0.000 1.146 276 T CB -0.170 68.834 68.868 0.225 0.000 0.865 276 T HN 0.045 nan 8.240 nan 0.000 0.435 277 L N 0.942 122.219 121.223 0.091 0.000 2.109 277 L HA 0.006 4.350 4.340 0.006 0.000 0.207 277 L C 2.477 179.384 176.870 0.061 0.000 1.086 277 L CA 1.737 56.611 54.840 0.055 0.000 0.760 277 L CB -1.181 40.865 42.059 -0.021 0.000 0.910 277 L HN 0.201 nan 8.230 nan 0.000 0.437 278 T N -0.282 114.265 114.554 -0.013 0.000 2.737 278 T HA -0.120 4.233 4.350 0.006 0.000 0.265 278 T C 1.730 176.494 174.700 0.107 0.000 1.038 278 T CA 1.525 63.622 62.100 -0.005 0.000 1.144 278 T CB -0.258 68.596 68.868 -0.024 0.000 0.866 278 T HN 0.373 nan 8.240 nan 0.000 0.434 279 N N 0.780 119.564 118.700 0.139 0.000 2.331 279 N HA -0.022 4.721 4.740 0.006 0.000 0.180 279 N C 1.875 177.497 175.510 0.188 0.000 1.019 279 N CA 0.957 54.109 53.050 0.170 0.000 0.881 279 N CB -0.133 38.481 38.487 0.212 0.000 0.972 279 N HN 0.471 nan 8.380 nan 0.000 0.435 280 G N -0.881 108.033 108.800 0.191 0.000 3.126 280 G HA2 -0.048 3.916 3.960 0.006 0.000 0.224 280 G HA3 -0.048 3.916 3.960 0.006 0.000 0.224 280 G C 0.135 175.150 174.900 0.191 0.000 1.142 280 G CA -0.401 44.811 45.100 0.187 0.000 0.759 280 G HN 0.218 nan 8.290 nan 0.000 0.550 281 Y N 2.000 122.348 120.300 0.080 0.000 2.578 281 Y HA 0.365 4.918 4.550 0.005 0.000 0.339 281 Y C 0.013 175.983 175.900 0.117 0.000 1.231 281 Y CA -0.140 58.004 58.100 0.072 0.000 1.461 281 Y CB 0.356 38.827 38.460 0.018 0.000 1.323 281 Y HN 0.198 nan 8.280 nan 0.000 0.590 282 H N 5.345 123.910 119.070 -0.843 0.000 2.996 282 H HA 0.201 4.760 4.556 0.005 0.000 0.368 282 H C 0.033 174.760 175.328 -1.001 0.000 1.185 282 H CA -0.329 55.266 56.048 -0.755 0.000 1.160 282 H CB 2.001 31.540 29.762 -0.371 0.000 1.820 282 H HN 0.839 nan 8.280 nan 0.000 0.547 283 K N 1.186 121.212 120.400 -0.624 0.000 2.211 283 K HA 0.056 4.379 4.320 0.006 0.000 0.203 283 K C 0.134 176.712 176.600 -0.035 0.000 1.050 283 K CA 0.887 57.046 56.287 -0.213 0.000 0.945 283 K CB 0.181 32.636 32.500 -0.075 0.000 0.732 283 K HN 0.083 nan 8.250 nan 0.000 0.451 284 S N 2.315 118.084 115.700 0.116 0.000 3.869 284 S HA 0.093 4.567 4.470 0.006 0.000 0.241 284 S C -0.089 174.351 174.600 -0.267 0.000 1.363 284 S CA -0.872 57.221 58.200 -0.179 0.000 0.894 284 S CB -0.347 62.705 63.200 -0.247 0.000 1.519 284 S HN 0.445 nan 8.310 nan 0.000 0.470 285 Y N 0.883 121.112 120.300 -0.119 0.000 2.578 285 Y HA 0.089 4.643 4.550 0.005 0.000 0.297 285 Y C 1.984 177.830 175.900 -0.090 0.000 1.176 285 Y CA 0.114 58.139 58.100 -0.126 0.000 1.315 285 Y CB -0.465 37.956 38.460 -0.065 0.000 1.031 285 Y HN 0.531 nan 8.280 nan 0.000 0.524 286 E N 2.301 122.414 120.200 -0.144 0.000 2.333 286 E HA -0.204 4.149 4.350 0.006 0.000 0.198 286 E C 0.948 177.521 176.600 -0.044 0.000 1.007 286 E CA 0.952 57.325 56.400 -0.045 0.000 0.845 286 E CB -0.316 29.331 29.700 -0.087 0.000 0.766 286 E HN 0.599 nan 8.360 nan 0.000 0.507 287 K N 0.352 120.602 120.400 -0.250 0.000 2.555 287 K HA 0.028 4.351 4.320 0.006 0.000 0.193 287 K C 0.430 176.961 176.600 -0.115 0.000 1.032 287 K CA 0.282 56.333 56.287 -0.393 0.000 1.004 287 K CB 0.005 32.020 32.500 -0.809 0.000 0.804 287 K HN 0.104 nan 8.250 nan 0.000 0.496 288 I N 0.948 121.522 120.570 0.007 0.000 2.641 288 I HA 0.150 4.324 4.170 0.006 0.000 0.275 288 I C -1.240 174.928 176.117 0.086 0.000 1.129 288 I CA -0.720 60.622 61.300 0.069 0.000 1.094 288 I CB 0.619 38.671 38.000 0.086 0.000 1.232 288 I HN -0.118 nan 8.210 nan 0.000 0.503 289 L N 6.581 127.851 121.223 0.079 0.000 2.313 289 L HA 0.377 4.721 4.340 0.006 0.000 0.282 289 L C -0.208 176.671 176.870 0.015 0.000 1.092 289 L CA -0.399 54.473 54.840 0.054 0.000 0.831 289 L CB 0.512 42.596 42.059 0.041 0.000 1.159 289 L HN 0.339 nan 8.230 nan 0.000 0.442 290 I N 3.366 123.944 120.570 0.012 0.000 2.301 290 I HA 0.122 4.296 4.170 0.006 0.000 0.292 290 I C 0.236 176.315 176.117 -0.065 0.000 1.046 290 I CA -0.134 61.157 61.300 -0.015 0.000 1.282 290 I CB 0.680 38.678 38.000 -0.002 0.000 1.409 290 I HN 0.579 nan 8.210 nan 0.000 0.484 291 N N 6.938 125.591 118.700 -0.078 0.000 2.472 291 N HA 0.496 5.239 4.740 0.006 0.000 0.277 291 N C -1.035 174.383 175.510 -0.154 0.000 1.081 291 N CA -0.143 52.842 53.050 -0.107 0.000 0.973 291 N CB 0.874 39.313 38.487 -0.080 0.000 1.105 291 N HN 0.452 nan 8.380 nan 0.000 0.470 292 I N 2.689 123.131 120.570 -0.214 0.000 2.468 292 I HA 0.382 4.556 4.170 0.006 0.000 0.284 292 I C 0.886 176.881 176.117 -0.202 0.000 1.038 292 I CA -0.469 60.658 61.300 -0.287 0.000 1.083 292 I CB 1.978 39.619 38.000 -0.598 0.000 1.223 292 I HN 0.746 nan 8.210 nan 0.000 0.443 293 G N 4.340 113.059 108.800 -0.135 0.000 2.571 293 G HA2 0.108 4.071 3.960 0.006 0.000 0.225 293 G HA3 0.108 4.071 3.960 0.006 0.000 0.225 293 G C 1.251 176.112 174.900 -0.065 0.000 1.731 293 G CA -0.053 44.990 45.100 -0.094 0.000 0.858 293 G HN 0.463 nan 8.290 nan 0.000 0.611 294 R N 0.574 121.046 120.500 -0.046 0.000 2.105 294 R HA -0.043 4.301 4.340 0.006 0.000 0.239 294 R C 2.769 179.083 176.300 0.024 0.000 1.135 294 R CA 1.232 57.328 56.100 -0.006 0.000 0.967 294 R CB -0.352 29.953 30.300 0.008 0.000 0.861 294 R HN 0.344 nan 8.270 nan 0.000 0.442 295 A N 0.299 123.130 122.820 0.019 0.000 2.125 295 A HA -0.100 4.223 4.320 0.006 0.000 0.219 295 A C 1.889 179.544 177.584 0.119 0.000 1.156 295 A CA 1.125 53.216 52.037 0.089 0.000 0.671 295 A CB -0.251 18.834 19.000 0.142 0.000 0.794 295 A HN 0.226 nan 8.150 nan 0.000 0.459 296 I N -1.217 119.381 120.570 0.047 0.000 2.899 296 I HA -0.091 4.083 4.170 0.006 0.000 0.257 296 I C 2.663 178.817 176.117 0.063 0.000 1.115 296 I CA 1.348 62.684 61.300 0.060 0.000 1.451 296 I CB -0.319 37.685 38.000 0.006 0.000 1.251 296 I HN 0.396 nan 8.210 nan 0.000 0.456 297 T N -1.417 113.171 114.554 0.058 0.000 2.915 297 T HA -0.075 4.279 4.350 0.006 0.000 0.269 297 T C 1.570 176.385 174.700 0.192 0.000 1.071 297 T CA 0.922 63.101 62.100 0.132 0.000 1.132 297 T CB -0.227 68.734 68.868 0.154 0.000 0.878 297 T HN 0.207 nan 8.240 nan 0.000 0.479 298 K N 1.028 121.496 120.400 0.112 0.000 2.374 298 K HA 0.191 4.515 4.320 0.006 0.000 0.196 298 K C 0.495 177.132 176.600 0.062 0.000 1.023 298 K CA -0.331 56.008 56.287 0.087 0.000 1.103 298 K CB 0.150 32.685 32.500 0.057 0.000 0.848 298 K HN 0.243 nan 8.250 nan 0.000 0.528 299 N N 2.002 120.743 118.700 0.068 0.000 2.458 299 N HA 0.054 4.797 4.740 0.006 0.000 0.270 299 N C -2.122 173.351 175.510 -0.062 0.000 1.102 299 N CA -1.609 51.458 53.050 0.028 0.000 0.967 299 N CB 1.493 40.030 38.487 0.083 0.000 1.078 299 N HN -0.166 nan 8.380 nan 0.000 0.471 300 P HA -0.050 nan 4.420 nan 0.000 0.225 300 P C -0.696 176.162 177.300 -0.737 0.000 1.148 300 P CA 1.301 64.070 63.100 -0.552 0.000 0.779 300 P CB -0.009 31.172 31.700 -0.865 0.000 0.780 301 Y N -1.259 119.124 120.300 0.139 0.000 2.747 301 Y HA 0.303 4.856 4.550 0.006 0.000 0.362 301 Y C -1.492 174.471 175.900 0.105 0.000 1.026 301 Y CA -2.605 55.571 58.100 0.127 0.000 1.135 301 Y CB 0.423 38.938 38.460 0.091 0.000 1.175 301 Y HN 0.023 nan 8.280 nan 0.000 0.643 302 P HA -0.214 nan 4.420 nan 0.000 0.219 302 P C 1.391 178.741 177.300 0.084 0.000 1.150 302 P CA 1.297 64.442 63.100 0.074 0.000 0.814 302 P CB 0.551 32.236 31.700 -0.024 0.000 0.787 303 Q N 0.250 120.109 119.800 0.098 0.000 2.084 303 Q HA -0.164 4.179 4.340 0.006 0.000 0.202 303 Q C 2.056 178.139 176.000 0.138 0.000 0.978 303 Q CA 1.574 57.467 55.803 0.149 0.000 0.844 303 Q CB -0.157 28.676 28.738 0.159 0.000 0.898 303 Q HN -0.018 nan 8.270 nan 0.000 0.426 304 K N 0.152 120.632 120.400 0.133 0.000 2.097 304 K HA -0.061 4.263 4.320 0.006 0.000 0.205 304 K C 1.957 178.577 176.600 0.034 0.000 1.050 304 K CA 1.096 57.428 56.287 0.076 0.000 0.938 304 K CB -0.507 32.053 32.500 0.100 0.000 0.718 304 K HN 0.318 nan 8.250 nan 0.000 0.442 305 A N 1.581 124.457 122.820 0.093 0.000 1.877 305 A HA -0.101 4.223 4.320 0.006 0.000 0.216 305 A C 2.445 180.106 177.584 0.128 0.000 1.186 305 A CA 2.177 54.279 52.037 0.109 0.000 0.620 305 A CB -0.689 18.411 19.000 0.166 0.000 0.822 305 A HN 0.287 nan 8.150 nan 0.000 0.443 306 A N -0.834 122.035 122.820 0.082 0.000 1.902 306 A HA -0.249 4.074 4.320 0.006 0.000 0.217 306 A C 2.220 179.640 177.584 -0.273 0.000 1.181 306 A CA 1.905 53.960 52.037 0.030 0.000 0.623 306 A CB -0.662 18.407 19.000 0.115 0.000 0.818 306 A HN 0.679 nan 8.150 nan 0.000 0.443 307 Q N -0.858 118.584 119.800 -0.598 0.000 2.096 307 Q HA -0.202 4.142 4.340 0.006 0.000 0.204 307 Q C 2.106 177.909 176.000 -0.329 0.000 0.982 307 Q CA 2.023 57.267 55.803 -0.933 0.000 0.850 307 Q CB -0.205 28.194 28.738 -0.565 0.000 0.901 307 Q HN 0.732 nan 8.270 nan 0.000 0.422 308 M N -0.977 118.509 119.600 -0.191 0.000 2.175 308 M HA -0.161 4.322 4.480 0.006 0.000 0.264 308 M C 1.741 177.937 176.300 -0.173 0.000 1.063 308 M CA 1.232 56.430 55.300 -0.170 0.000 1.119 308 M CB -0.261 32.213 32.600 -0.211 0.000 1.377 308 M HN 0.230 nan 8.290 nan 0.000 0.415 309 Y N -0.791 119.475 120.300 -0.056 0.000 2.145 309 Y HA -0.285 4.268 4.550 0.006 0.000 0.286 309 Y C 2.422 178.318 175.900 -0.006 0.000 1.145 309 Y CA 1.889 59.974 58.100 -0.026 0.000 1.148 309 Y CB -0.954 37.495 38.460 -0.019 0.000 0.981 309 Y HN 0.193 nan 8.280 nan 0.000 0.507 310 Y N 1.141 121.442 120.300 0.001 0.000 2.114 310 Y HA -0.310 4.243 4.550 0.006 0.000 0.282 310 Y C 2.076 177.957 175.900 -0.032 0.000 1.165 310 Y CA 2.079 60.167 58.100 -0.020 0.000 1.148 310 Y CB -0.432 37.981 38.460 -0.078 0.000 0.972 310 Y HN 0.089 nan 8.280 nan 0.000 0.504 311 D N -0.432 119.997 120.400 0.048 0.000 2.117 311 D HA -0.169 4.475 4.640 0.006 0.000 0.198 311 D C 2.061 178.308 176.300 -0.089 0.000 0.982 311 D CA 1.411 55.394 54.000 -0.028 0.000 0.828 311 D CB -0.354 40.450 40.800 0.008 0.000 0.967 311 D HN 0.357 nan 8.370 nan 0.000 0.464 312 Q N 0.506 120.264 119.800 -0.070 0.000 2.083 312 Q HA 0.012 4.356 4.340 0.006 0.000 0.198 312 Q C 2.207 178.164 176.000 -0.071 0.000 0.969 312 Q CA 0.751 56.516 55.803 -0.064 0.000 0.838 312 Q CB -0.375 28.322 28.738 -0.068 0.000 0.900 312 Q HN 0.318 nan 8.270 nan 0.000 0.436 313 I N 0.254 120.784 120.570 -0.067 0.000 2.151 313 I HA -0.344 3.830 4.170 0.006 0.000 0.243 313 I C 1.843 177.837 176.117 -0.206 0.000 1.080 313 I CA 1.572 62.805 61.300 -0.112 0.000 1.339 313 I CB -0.322 37.625 38.000 -0.088 0.000 1.039 313 I HN 0.311 nan 8.210 nan 0.000 0.409 314 N N 0.276 118.818 118.700 -0.264 0.000 2.120 314 N HA -0.136 4.607 4.740 0.006 0.000 0.188 314 N C 1.899 177.295 175.510 -0.190 0.000 1.024 314 N CA 1.246 54.122 53.050 -0.290 0.000 0.852 314 N CB -0.123 38.147 38.487 -0.361 0.000 1.003 314 N HN 0.342 nan 8.380 nan 0.000 0.424 315 A N 0.582 123.319 122.820 -0.139 0.000 1.930 315 A HA -0.073 4.250 4.320 0.006 0.000 0.217 315 A C 2.060 179.581 177.584 -0.105 0.000 1.175 315 A CA 0.975 52.954 52.037 -0.096 0.000 0.627 315 A CB -0.562 18.402 19.000 -0.060 0.000 0.815 315 A HN 0.227 nan 8.150 nan 0.000 0.443 316 I N -0.355 120.137 120.570 -0.131 0.000 2.252 316 I HA -0.226 3.947 4.170 0.006 0.000 0.245 316 I C 2.266 178.242 176.117 -0.234 0.000 1.102 316 I CA 0.927 62.107 61.300 -0.200 0.000 1.385 316 I CB -0.299 37.540 38.000 -0.269 0.000 1.064 316 I HN 0.258 nan 8.210 nan 0.000 0.414 317 L N 0.714 121.805 121.223 -0.221 0.000 2.127 317 L HA -0.242 4.102 4.340 0.006 0.000 0.211 317 L C 2.606 179.369 176.870 -0.179 0.000 1.089 317 L CA 1.365 56.073 54.840 -0.219 0.000 0.757 317 L CB -0.519 41.323 42.059 -0.362 0.000 0.899 317 L HN 0.277 nan 8.230 nan 0.000 0.434 318 K N 0.049 120.357 120.400 -0.153 0.000 2.025 318 K HA -0.203 4.121 4.320 0.006 0.000 0.207 318 K C 2.098 178.627 176.600 -0.119 0.000 1.049 318 K CA 1.289 57.513 56.287 -0.106 0.000 0.933 318 K CB -0.010 32.441 32.500 -0.081 0.000 0.714 318 K HN 0.308 nan 8.250 nan 0.000 0.438 319 Q N 0.389 120.109 119.800 -0.134 0.000 2.045 319 Q HA -0.200 4.144 4.340 0.006 0.000 0.206 319 Q C 1.676 177.556 176.000 -0.199 0.000 0.991 319 Q CA 2.188 57.914 55.803 -0.127 0.000 0.851 319 Q CB -0.292 28.395 28.738 -0.084 0.000 0.911 319 Q HN 0.414 nan 8.270 nan 0.000 0.418 320 N N -0.756 117.731 118.700 -0.356 0.000 2.573 320 N HA -0.049 4.695 4.740 0.006 0.000 0.187 320 N C -0.283 174.968 175.510 -0.431 0.000 1.107 320 N CA 0.398 53.096 53.050 -0.587 0.000 0.918 320 N CB 0.119 37.802 38.487 -1.340 0.000 0.966 320 N HN 0.088 nan 8.380 nan 0.000 0.448 321 M N 0.000 119.470 119.600 -0.217 0.000 2.572 321 M HA 0.000 4.484 4.480 0.006 0.000 0.227 321 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 321 M CB 0.000 32.573 32.600 -0.046 0.000 1.302 321 M HN 0.000 nan 8.290 nan 0.000 0.411