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 3ofx_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 Q N 0.813 120.618 119.800 0.009 0.000 2.110 2 Q HA 0.331 4.671 4.340 -0.000 0.000 0.232 2 Q C 0.316 176.319 176.000 0.005 0.000 0.810 2 Q CA -0.378 55.428 55.803 0.006 0.000 1.083 2 Q CB 1.069 29.808 28.738 0.001 0.000 1.193 2 Q HN 0.301 nan 8.270 nan 0.000 0.471 3 K N 0.700 121.106 120.400 0.010 0.000 2.156 3 K HA 0.490 4.810 4.320 -0.000 0.000 0.271 3 K C -0.512 176.081 176.600 -0.011 0.000 0.995 3 K CA -0.785 55.504 56.287 0.002 0.000 0.890 3 K CB 2.498 35.016 32.500 0.029 0.000 1.073 3 K HN 0.096 nan 8.250 nan 0.000 0.454 4 V N 2.184 122.075 119.914 -0.039 0.000 2.904 4 V HA 0.107 4.227 4.120 -0.000 0.000 0.305 4 V C -0.338 175.724 176.094 -0.053 0.000 1.067 4 V CA -0.490 61.792 62.300 -0.030 0.000 1.044 4 V CB 0.939 32.731 31.823 -0.051 0.000 1.050 4 V HN 0.787 nan 8.190 nan 0.000 0.475 5 H N 7.731 126.748 119.070 -0.088 0.000 3.017 5 H HA 0.281 4.837 4.556 -0.000 0.000 0.276 5 H C -1.519 173.725 175.328 -0.140 0.000 1.062 5 H CA -0.998 54.974 56.048 -0.127 0.000 1.486 5 H CB 1.256 30.994 29.762 -0.041 0.000 1.507 5 H HN 0.510 nan 8.280 nan 0.000 0.508 6 P HA -0.229 nan 4.420 nan 0.000 0.216 6 P C 1.029 178.337 177.300 0.013 0.000 1.150 6 P CA 1.222 64.234 63.100 -0.147 0.000 0.843 6 P CB 0.531 32.064 31.700 -0.279 0.000 0.787 7 N N 0.455 119.260 118.700 0.175 0.000 2.083 7 N HA -0.087 4.653 4.740 -0.000 0.000 0.190 7 N C 2.238 177.802 175.510 0.090 0.000 1.047 7 N CA 2.043 55.213 53.050 0.199 0.000 0.845 7 N CB -1.423 37.252 38.487 0.313 0.000 1.025 7 N HN 0.005 nan 8.380 nan 0.000 0.428 8 G N 0.815 109.707 108.800 0.153 0.000 2.503 8 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.221 8 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.221 8 G C 1.514 176.377 174.900 -0.062 0.000 1.131 8 G CA 1.121 46.187 45.100 -0.057 0.000 0.756 8 G HN 0.443 nan 8.290 nan 0.000 0.572 9 I N 0.241 120.804 120.570 -0.012 0.000 2.614 9 I HA 0.027 4.197 4.170 -0.000 0.000 0.258 9 I C 2.314 178.391 176.117 -0.066 0.000 1.189 9 I CA 0.625 61.901 61.300 -0.039 0.000 1.462 9 I CB -0.065 37.912 38.000 -0.037 0.000 1.092 9 I HN -0.025 nan 8.210 nan 0.000 0.442 10 R N 0.027 120.480 120.500 -0.079 0.000 2.173 10 R HA 0.138 4.478 4.340 -0.000 0.000 0.208 10 R C 2.186 178.374 176.300 -0.187 0.000 1.035 10 R CA 0.470 56.513 56.100 -0.094 0.000 1.004 10 R CB -0.887 29.377 30.300 -0.060 0.000 0.917 10 R HN 0.375 nan 8.270 nan 0.000 0.462 11 L N 0.357 121.393 121.223 -0.312 0.000 2.077 11 L HA -0.299 4.040 4.340 -0.000 0.000 0.231 11 L C 2.387 178.901 176.870 -0.592 0.000 1.100 11 L CA 2.095 56.541 54.840 -0.656 0.000 0.819 11 L CB -1.336 40.191 42.059 -0.887 0.000 0.913 11 L HN 0.327 nan 8.230 nan 0.000 0.446 12 G N -0.106 108.515 108.800 -0.299 0.000 2.517 12 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.222 12 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.222 12 G C 0.833 175.709 174.900 -0.040 0.000 1.109 12 G CA 1.304 46.357 45.100 -0.078 0.000 0.746 12 G HN 0.449 nan 8.290 nan 0.000 0.576 13 I N -3.540 116.983 120.570 -0.079 0.000 3.466 13 I HA 0.423 4.593 4.170 -0.000 0.000 0.311 13 I C 1.324 177.413 176.117 -0.048 0.000 1.155 13 I CA -0.616 60.665 61.300 -0.032 0.000 0.959 13 I CB 1.120 39.116 38.000 -0.007 0.000 1.332 13 I HN 0.389 nan 8.210 nan 0.000 0.483 14 V N -0.793 119.114 119.914 -0.012 0.000 4.671 14 V HA -0.205 3.915 4.120 -0.000 0.000 0.184 14 V C -0.254 175.826 176.094 -0.023 0.000 0.679 14 V CA 1.740 64.039 62.300 -0.002 0.000 0.788 14 V CB -2.299 29.537 31.823 0.022 0.000 0.713 14 V HN 1.106 nan 8.190 nan 0.000 0.712 15 K N 1.057 121.420 120.400 -0.062 0.000 2.594 15 K HA 0.472 4.791 4.320 -0.000 0.000 0.262 15 K C -1.984 174.517 176.600 -0.165 0.000 0.954 15 K CA -0.514 55.715 56.287 -0.097 0.000 0.917 15 K CB 1.817 34.249 32.500 -0.113 0.000 1.343 15 K HN 0.172 nan 8.250 nan 0.000 0.428 16 P HA 0.085 nan 4.420 nan 0.000 0.239 16 P C -0.733 176.553 177.300 -0.025 0.000 1.302 16 P CA 0.438 63.535 63.100 -0.006 0.000 0.676 16 P CB 0.286 31.999 31.700 0.021 0.000 1.093 17 W N -0.643 120.616 121.300 -0.068 0.000 4.617 17 W HA 0.047 4.707 4.660 -0.000 0.000 0.253 17 W C -0.109 176.330 176.519 -0.133 0.000 1.338 17 W CA -0.529 56.754 57.345 -0.103 0.000 1.468 17 W CB -0.383 29.012 29.460 -0.109 0.000 1.032 17 W HN 0.132 nan 8.180 nan 0.000 0.475 18 N N 1.473 120.220 118.700 0.077 0.000 2.609 18 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 18 N C 0.347 175.815 175.510 -0.069 0.000 1.157 18 N CA 0.727 53.751 53.050 -0.043 0.000 0.918 18 N CB 0.496 38.913 38.487 -0.117 0.000 0.978 18 N HN 0.092 nan 8.380 nan 0.000 0.448 19 S N -1.206 114.449 115.700 -0.076 0.000 2.775 19 S HA 0.243 4.713 4.470 -0.000 0.000 0.277 19 S C 0.210 174.543 174.600 -0.445 0.000 1.156 19 S CA -0.624 57.415 58.200 -0.268 0.000 1.081 19 S CB 0.976 63.941 63.200 -0.391 0.000 1.054 19 S HN 0.080 nan 8.310 nan 0.000 0.482 20 T N 5.024 119.385 114.554 -0.321 0.000 3.044 20 T HA 0.246 4.596 4.350 -0.000 0.000 0.260 20 T C 0.615 175.177 174.700 -0.231 0.000 1.019 20 T CA -0.558 61.371 62.100 -0.285 0.000 0.921 20 T CB -0.135 68.689 68.868 -0.074 0.000 1.053 20 T HN 0.734 nan 8.240 nan 0.000 0.533 21 W N 0.369 121.589 121.300 -0.133 0.000 2.049 21 W HA 0.488 5.148 4.660 -0.000 0.000 0.356 21 W C -0.623 175.837 176.519 -0.100 0.000 1.323 21 W CA -1.188 56.097 57.345 -0.100 0.000 1.336 21 W CB -0.015 29.374 29.460 -0.118 0.000 1.176 21 W HN 0.107 nan 8.180 nan 0.000 0.623 22 F N 1.323 121.481 119.950 0.346 0.000 2.522 22 F HA 0.698 5.225 4.527 -0.000 0.000 0.324 22 F C -0.531 175.462 175.800 0.322 0.000 1.077 22 F CA -0.647 57.510 58.000 0.261 0.000 0.944 22 F CB 1.582 40.634 39.000 0.087 0.000 1.175 22 F HN 0.626 nan 8.300 nan 0.000 0.468 23 A N 4.285 126.858 122.820 -0.412 0.000 2.599 23 A HA 0.385 4.705 4.320 -0.000 0.000 0.294 23 A C -1.868 175.512 177.584 -0.341 0.000 1.055 23 A CA -0.926 50.977 52.037 -0.222 0.000 0.683 23 A CB 1.098 19.915 19.000 -0.305 0.000 1.278 23 A HN 0.878 nan 8.150 nan 0.000 0.412 24 N N -0.573 118.100 118.700 -0.044 0.000 2.458 24 N HA 0.427 5.167 4.740 -0.000 0.000 0.271 24 N C 1.359 176.946 175.510 0.127 0.000 1.210 24 N CA 0.142 53.220 53.050 0.046 0.000 0.978 24 N CB 0.994 39.558 38.487 0.127 0.000 1.206 24 N HN 0.631 nan 8.380 nan 0.000 0.536 25 T N 0.494 115.108 114.554 0.099 0.000 2.680 25 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 25 T C 1.447 176.200 174.700 0.087 0.000 1.033 25 T CA 1.257 63.400 62.100 0.072 0.000 1.152 25 T CB -0.174 68.702 68.868 0.012 0.000 0.859 25 T HN 0.477 nan 8.240 nan 0.000 0.452 26 K N 1.532 121.971 120.400 0.066 0.000 2.034 26 K HA -0.159 4.161 4.320 -0.000 0.000 0.214 26 K C 2.157 178.785 176.600 0.047 0.000 1.051 26 K CA 1.749 58.064 56.287 0.046 0.000 0.931 26 K CB -0.355 32.166 32.500 0.034 0.000 0.715 26 K HN 0.702 nan 8.250 nan 0.000 0.446 27 E N -0.280 119.946 120.200 0.043 0.000 2.526 27 E HA 0.023 4.373 4.350 -0.000 0.000 0.208 27 E C 1.644 178.259 176.600 0.026 0.000 0.997 27 E CA -0.263 56.138 56.400 0.003 0.000 0.961 27 E CB -0.541 29.119 29.700 -0.067 0.000 1.030 27 E HN 0.216 nan 8.360 nan 0.000 0.483 28 F N 2.378 122.305 119.950 -0.038 0.000 2.192 28 F HA -0.239 4.288 4.527 -0.000 0.000 0.301 28 F C 2.204 178.054 175.800 0.084 0.000 1.079 28 F CA 1.685 59.716 58.000 0.051 0.000 1.303 28 F CB 0.207 39.245 39.000 0.064 0.000 1.024 28 F HN 0.185 nan 8.300 nan 0.000 0.494 29 A N 0.106 123.129 122.820 0.339 0.000 1.840 29 A HA -0.193 4.127 4.320 -0.000 0.000 0.214 29 A C 1.725 179.394 177.584 0.142 0.000 1.198 29 A CA 1.960 54.139 52.037 0.236 0.000 0.608 29 A CB -1.128 17.949 19.000 0.128 0.000 0.839 29 A HN 0.413 nan 8.150 nan 0.000 0.443 30 D N -0.223 120.214 120.400 0.063 0.000 2.218 30 D HA -0.123 4.517 4.640 -0.000 0.000 0.204 30 D C 1.686 177.966 176.300 -0.034 0.000 0.976 30 D CA 1.216 55.222 54.000 0.010 0.000 0.853 30 D CB -0.158 40.631 40.800 -0.019 0.000 0.939 30 D HN 0.388 nan 8.370 nan 0.000 0.481 31 N N -0.117 118.519 118.700 -0.108 0.000 2.106 31 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 31 N C 1.478 176.976 175.510 -0.020 0.000 1.029 31 N CA 0.285 53.181 53.050 -0.257 0.000 0.848 31 N CB -0.278 37.745 38.487 -0.773 0.000 1.007 31 N HN 0.067 nan 8.380 nan 0.000 0.423 32 L N 1.351 122.676 121.223 0.170 0.000 2.042 32 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 32 L C 1.661 178.672 176.870 0.235 0.000 1.076 32 L CA 1.770 56.795 54.840 0.310 0.000 0.749 32 L CB -1.222 41.069 42.059 0.386 0.000 0.893 32 L HN 0.142 nan 8.230 nan 0.000 0.432 33 D N -1.584 118.914 120.400 0.162 0.000 2.084 33 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 33 D C 2.428 178.795 176.300 0.113 0.000 0.990 33 D CA 1.530 55.607 54.000 0.128 0.000 0.826 33 D CB 0.004 40.851 40.800 0.079 0.000 0.971 33 D HN 0.317 nan 8.370 nan 0.000 0.453 34 S N -0.654 115.082 115.700 0.060 0.000 2.374 34 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 34 S C 1.552 176.194 174.600 0.070 0.000 1.037 34 S CA 1.845 60.063 58.200 0.030 0.000 1.024 34 S CB -0.491 62.686 63.200 -0.039 0.000 0.861 34 S HN 0.236 nan 8.310 nan 0.000 0.456 35 D N 0.166 120.631 120.400 0.108 0.000 2.096 35 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 35 D C 0.766 177.179 176.300 0.189 0.000 0.980 35 D CA 1.018 55.109 54.000 0.150 0.000 0.860 35 D CB -0.351 40.599 40.800 0.249 0.000 1.005 35 D HN 0.359 nan 8.370 nan 0.000 0.449 36 F N 0.698 120.709 119.950 0.101 0.000 2.706 36 F HA 0.136 4.663 4.527 -0.000 0.000 0.315 36 F C 1.519 177.359 175.800 0.065 0.000 1.286 36 F CA 0.509 58.556 58.000 0.079 0.000 1.424 36 F CB -0.516 38.530 39.000 0.076 0.000 1.262 36 F HN -0.060 nan 8.300 nan 0.000 0.547 37 K N -1.212 119.357 120.400 0.283 0.000 2.567 37 K HA 0.083 4.403 4.320 -0.000 0.000 0.218 37 K C 1.496 178.198 176.600 0.169 0.000 1.440 37 K CA 0.756 57.152 56.287 0.181 0.000 0.995 37 K CB 0.283 32.850 32.500 0.112 0.000 1.186 37 K HN 0.067 nan 8.250 nan 0.000 0.593 38 V N -1.086 118.928 119.914 0.166 0.000 2.599 38 V HA 0.093 4.213 4.120 -0.000 0.000 0.245 38 V C 1.745 177.964 176.094 0.207 0.000 1.046 38 V CA 0.496 62.897 62.300 0.168 0.000 1.065 38 V CB -0.406 31.482 31.823 0.108 0.000 0.703 38 V HN 0.134 nan 8.190 nan 0.000 0.464 39 R N 0.317 120.929 120.500 0.188 0.000 2.193 39 R HA -0.103 4.237 4.340 -0.000 0.000 0.229 39 R C 2.364 178.786 176.300 0.203 0.000 1.110 39 R CA 1.364 57.565 56.100 0.169 0.000 0.988 39 R CB -0.438 29.937 30.300 0.125 0.000 0.871 39 R HN 0.561 nan 8.270 nan 0.000 0.458 40 Q N 0.517 120.457 119.800 0.233 0.000 2.020 40 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 40 Q C 1.866 177.950 176.000 0.140 0.000 0.974 40 Q CA 1.496 57.400 55.803 0.168 0.000 0.829 40 Q CB -0.176 28.648 28.738 0.143 0.000 0.894 40 Q HN 0.435 nan 8.270 nan 0.000 0.433 41 Y N 0.434 120.767 120.300 0.055 0.000 2.242 41 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 41 Y C 1.891 177.810 175.900 0.032 0.000 1.137 41 Y CA 0.997 59.118 58.100 0.035 0.000 1.181 41 Y CB -0.168 38.310 38.460 0.030 0.000 0.989 41 Y HN 0.100 nan 8.280 nan 0.000 0.527 42 L N 0.335 121.592 121.223 0.056 0.000 2.023 42 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 42 L C 2.714 179.529 176.870 -0.092 0.000 1.073 42 L CA 2.555 57.375 54.840 -0.032 0.000 0.745 42 L CB -1.441 40.685 42.059 0.112 0.000 0.900 42 L HN 0.500 nan 8.230 nan 0.000 0.435 43 T N -3.806 110.735 114.554 -0.021 0.000 3.155 43 T HA -0.161 4.189 4.350 -0.000 0.000 0.264 43 T C 1.781 176.443 174.700 -0.063 0.000 1.160 43 T CA 1.152 63.238 62.100 -0.024 0.000 1.075 43 T CB -0.154 68.726 68.868 0.021 0.000 0.921 43 T HN 0.233 nan 8.240 nan 0.000 0.533 44 K N 0.556 120.884 120.400 -0.119 0.000 2.172 44 K HA 0.108 4.427 4.320 -0.000 0.000 0.203 44 K C 2.469 178.960 176.600 -0.181 0.000 1.040 44 K CA 0.254 56.459 56.287 -0.138 0.000 0.974 44 K CB 0.202 32.618 32.500 -0.140 0.000 0.857 44 K HN 0.149 nan 8.250 nan 0.000 0.464 45 E N 0.775 120.791 120.200 -0.307 0.000 2.072 45 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 45 E C 1.213 177.721 176.600 -0.153 0.000 0.985 45 E CA 0.991 57.227 56.400 -0.274 0.000 0.801 45 E CB 0.139 29.574 29.700 -0.441 0.000 0.750 45 E HN 0.331 nan 8.360 nan 0.000 0.452 46 L N 0.574 121.718 121.223 -0.131 0.000 2.851 46 L HA 0.258 4.598 4.340 -0.000 0.000 0.237 46 L C 1.769 178.607 176.870 -0.054 0.000 1.257 46 L CA -0.361 54.436 54.840 -0.071 0.000 1.061 46 L CB -0.069 41.962 42.059 -0.046 0.000 1.372 46 L HN -0.023 nan 8.230 nan 0.000 0.493 47 A N 0.872 123.654 122.820 -0.064 0.000 1.877 47 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 47 A C 2.178 179.740 177.584 -0.038 0.000 1.186 47 A CA 1.356 53.363 52.037 -0.050 0.000 0.620 47 A CB -0.134 18.830 19.000 -0.059 0.000 0.822 47 A HN 0.405 nan 8.150 nan 0.000 0.443 48 K N -0.229 120.149 120.400 -0.038 0.000 2.525 48 K HA 0.219 4.539 4.320 -0.000 0.000 0.192 48 K C 0.910 177.497 176.600 -0.022 0.000 1.029 48 K CA 0.467 56.737 56.287 -0.028 0.000 1.029 48 K CB -0.024 32.459 32.500 -0.027 0.000 0.814 48 K HN 0.389 nan 8.250 nan 0.000 0.503 49 A N 0.886 123.692 122.820 -0.023 0.000 2.577 49 A HA 0.114 4.434 4.320 -0.000 0.000 0.280 49 A C 0.503 178.082 177.584 -0.008 0.000 1.331 49 A CA -0.252 51.776 52.037 -0.015 0.000 0.935 49 A CB 0.021 19.012 19.000 -0.015 0.000 1.082 49 A HN 0.111 nan 8.150 nan 0.000 0.525 50 S N -0.877 114.817 115.700 -0.010 0.000 3.486 50 S HA -0.156 4.314 4.470 -0.000 0.000 0.371 50 S C 0.392 174.994 174.600 0.004 0.000 1.001 50 S CA 0.659 58.856 58.200 -0.004 0.000 1.164 50 S CB -1.827 61.371 63.200 -0.002 0.000 0.911 50 S HN 1.293 nan 8.310 nan 0.000 0.472 51 V N 2.068 121.984 119.914 0.003 0.000 2.740 51 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 51 V C 1.187 177.290 176.094 0.014 0.000 1.054 51 V CA 1.263 63.573 62.300 0.016 0.000 1.106 51 V CB 1.627 33.457 31.823 0.012 0.000 0.957 51 V HN 0.784 nan 8.190 nan 0.000 0.486 52 S N 5.843 121.561 115.700 0.030 0.000 2.665 52 S HA 0.329 4.799 4.470 -0.000 0.000 0.240 52 S C 0.659 175.253 174.600 -0.009 0.000 1.081 52 S CA -0.040 58.169 58.200 0.014 0.000 0.887 52 S CB 0.149 63.369 63.200 0.032 0.000 0.805 52 S HN 0.850 nan 8.310 nan 0.000 0.486 53 R N 0.664 121.158 120.500 -0.010 0.000 2.725 53 R HA 0.404 4.744 4.340 -0.000 0.000 0.276 53 R C -1.886 174.335 176.300 -0.132 0.000 1.189 53 R CA -0.643 55.395 56.100 -0.102 0.000 1.083 53 R CB 0.925 31.109 30.300 -0.194 0.000 1.262 53 R HN 0.428 nan 8.270 nan 0.000 0.415 54 I N 2.038 122.552 120.570 -0.094 0.000 2.488 54 I HA 0.694 4.864 4.170 -0.000 0.000 0.299 54 I C -1.063 174.994 176.117 -0.100 0.000 0.984 54 I CA -0.300 60.968 61.300 -0.054 0.000 1.250 54 I CB 1.911 39.904 38.000 -0.012 0.000 1.389 54 I HN 0.235 nan 8.210 nan 0.000 0.488 55 V N 5.978 125.866 119.914 -0.044 0.000 3.040 55 V HA 0.598 4.718 4.120 -0.000 0.000 0.312 55 V C -0.291 175.818 176.094 0.024 0.000 1.115 55 V CA -0.610 61.669 62.300 -0.035 0.000 0.998 55 V CB 2.046 33.852 31.823 -0.027 0.000 1.042 55 V HN 0.725 nan 8.190 nan 0.000 0.433 56 I N 2.927 123.521 120.570 0.041 0.000 2.571 56 I HA 0.468 4.638 4.170 -0.000 0.000 0.289 56 I C -1.077 175.154 176.117 0.190 0.000 1.115 56 I CA -0.399 60.968 61.300 0.112 0.000 1.045 56 I CB 2.166 40.255 38.000 0.149 0.000 1.238 56 I HN 0.758 nan 8.210 nan 0.000 0.424 57 E N 6.717 127.024 120.200 0.179 0.000 2.266 57 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 57 E C -1.239 175.447 176.600 0.144 0.000 0.879 57 E CA -1.132 55.398 56.400 0.218 0.000 0.762 57 E CB 2.294 32.071 29.700 0.128 0.000 1.199 57 E HN 0.409 nan 8.360 nan 0.000 0.422 58 R N 2.330 122.905 120.500 0.125 0.000 2.471 58 R HA 0.299 4.639 4.340 -0.000 0.000 0.292 58 R C -2.294 174.007 176.300 0.001 0.000 1.192 58 R CA -1.982 54.094 56.100 -0.040 0.000 1.257 58 R CB 0.347 30.484 30.300 -0.273 0.000 1.130 58 R HN 0.381 nan 8.270 nan 0.000 0.558 59 P HA 0.064 nan 4.420 nan 0.000 0.259 59 P C -0.215 177.080 177.300 -0.008 0.000 1.635 59 P CA 0.126 63.233 63.100 0.012 0.000 1.199 59 P CB 0.140 31.847 31.700 0.012 0.000 1.850 60 A N 3.838 126.652 122.820 -0.009 0.000 1.484 60 A HA -0.194 4.125 4.320 -0.000 0.000 0.189 60 A C 0.826 178.390 177.584 -0.033 0.000 1.227 60 A CA 0.332 52.358 52.037 -0.018 0.000 0.644 60 A CB -1.392 17.602 19.000 -0.011 0.000 1.124 60 A HN 0.529 nan 8.150 nan 0.000 0.178 61 K N -0.990 119.379 120.400 -0.052 0.000 3.311 61 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 61 K C 0.075 176.643 176.600 -0.053 0.000 0.927 61 K CA 1.539 57.790 56.287 -0.059 0.000 0.706 61 K CB -1.916 30.557 32.500 -0.045 0.000 1.418 61 K HN 1.986 nan 8.250 nan 0.000 0.459 62 S N -0.602 115.062 115.700 -0.061 0.000 2.565 62 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 62 S C -1.521 173.048 174.600 -0.052 0.000 1.144 62 S CA -0.974 57.198 58.200 -0.047 0.000 0.849 62 S CB 1.538 64.721 63.200 -0.027 0.000 1.103 62 S HN 0.335 nan 8.310 nan 0.000 0.455 63 I N 3.483 124.030 120.570 -0.039 0.000 2.608 63 I HA 0.578 4.748 4.170 -0.000 0.000 0.295 63 I C 0.396 176.513 176.117 0.001 0.000 1.049 63 I CA -0.723 60.561 61.300 -0.027 0.000 1.063 63 I CB 1.824 39.799 38.000 -0.042 0.000 1.248 63 I HN 0.888 nan 8.210 nan 0.000 0.424 64 R N 3.952 124.465 120.500 0.023 0.000 2.098 64 R HA 0.353 4.693 4.340 -0.000 0.000 0.203 64 R C -0.353 175.973 176.300 0.042 0.000 1.166 64 R CA 0.357 56.476 56.100 0.032 0.000 1.090 64 R CB 0.594 30.919 30.300 0.041 0.000 0.992 64 R HN 0.466 nan 8.270 nan 0.000 0.477 65 V N 2.075 122.022 119.914 0.056 0.000 3.585 65 V HA -0.192 3.928 4.120 -0.000 0.000 0.489 65 V C -1.199 174.938 176.094 0.072 0.000 0.682 65 V CA 1.132 63.469 62.300 0.062 0.000 2.013 65 V CB -0.756 31.102 31.823 0.057 0.000 2.442 65 V HN 0.494 nan 8.190 nan 0.000 0.504 66 T N 7.275 121.887 114.554 0.095 0.000 2.929 66 T HA 0.541 4.891 4.350 -0.000 0.000 0.331 66 T C 0.221 175.049 174.700 0.212 0.000 1.120 66 T CA -0.316 61.867 62.100 0.138 0.000 0.973 66 T CB 0.390 69.364 68.868 0.177 0.000 1.036 66 T HN 0.487 nan 8.240 nan 0.000 0.502 67 I N 4.104 124.764 120.570 0.151 0.000 2.436 67 I HA 0.097 4.267 4.170 -0.000 0.000 0.289 67 I C 0.815 177.057 176.117 0.209 0.000 1.083 67 I CA -0.225 61.167 61.300 0.154 0.000 1.372 67 I CB 0.261 38.312 38.000 0.086 0.000 1.408 67 I HN 0.503 nan 8.210 nan 0.000 0.516 68 H N 4.678 123.752 119.070 0.005 0.000 2.604 68 H HA 0.279 4.835 4.556 -0.000 0.000 0.306 68 H C 0.082 175.409 175.328 -0.001 0.000 1.075 68 H CA -0.280 55.770 56.048 0.003 0.000 1.357 68 H CB 1.538 31.300 29.762 0.001 0.000 1.426 68 H HN 0.511 nan 8.280 nan 0.000 0.470 69 T N 0.924 115.523 114.554 0.074 0.000 2.896 69 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 69 T C 0.200 174.911 174.700 0.019 0.000 1.108 69 T CA -0.321 61.804 62.100 0.041 0.000 1.004 69 T CB 1.516 70.399 68.868 0.025 0.000 1.159 69 T HN 0.597 nan 8.240 nan 0.000 0.499 70 A N 2.323 125.151 122.820 0.014 0.000 2.465 70 A HA 0.463 4.783 4.320 -0.000 0.000 0.255 70 A C 1.046 178.630 177.584 0.000 0.000 1.274 70 A CA -0.207 51.834 52.037 0.006 0.000 0.920 70 A CB -0.173 18.832 19.000 0.007 0.000 1.033 70 A HN 0.668 nan 8.150 nan 0.000 0.516 71 R N 0.264 120.764 120.500 -0.000 0.000 2.533 71 R HA 0.163 4.503 4.340 -0.000 0.000 0.268 71 R C -2.156 174.142 176.300 -0.003 0.000 1.303 71 R CA -0.923 55.175 56.100 -0.003 0.000 1.429 71 R CB 0.745 31.043 30.300 -0.004 0.000 1.361 71 R HN 0.129 nan 8.270 nan 0.000 0.745 72 P HA -0.188 nan 4.420 nan 0.000 0.216 72 P C 1.270 178.568 177.300 -0.004 0.000 1.154 72 P CA 2.064 65.161 63.100 -0.005 0.000 0.865 72 P CB 0.135 31.828 31.700 -0.012 0.000 0.789 73 G N 0.316 109.114 108.800 -0.004 0.000 2.476 73 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 73 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 73 G C 1.693 176.592 174.900 -0.002 0.000 1.164 73 G CA 0.629 45.727 45.100 -0.003 0.000 0.768 73 G HN 0.307 nan 8.290 nan 0.000 0.560 74 I N 0.273 120.841 120.570 -0.003 0.000 2.493 74 I HA -0.083 4.087 4.170 -0.000 0.000 0.254 74 I C 2.460 178.576 176.117 -0.002 0.000 1.160 74 I CA 0.424 61.722 61.300 -0.003 0.000 1.445 74 I CB 0.209 38.205 38.000 -0.006 0.000 1.086 74 I HN 0.071 nan 8.210 nan 0.000 0.433 75 V N 0.602 120.516 119.914 0.000 0.000 2.788 75 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 75 V C 2.009 178.108 176.094 0.008 0.000 1.068 75 V CA 1.396 63.698 62.300 0.004 0.000 1.090 75 V CB 0.029 31.856 31.823 0.007 0.000 0.710 75 V HN 0.336 nan 8.190 nan 0.000 0.467 76 I N -0.903 119.670 120.570 0.006 0.000 2.867 76 I HA 0.320 4.490 4.170 -0.000 0.000 0.265 76 I C 1.543 177.664 176.117 0.007 0.000 1.162 76 I CA 0.885 62.189 61.300 0.007 0.000 1.471 76 I CB -0.144 37.858 38.000 0.004 0.000 1.123 76 I HN 0.476 nan 8.210 nan 0.000 0.440 77 G N 1.649 110.452 108.800 0.004 0.000 2.562 77 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.250 77 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.250 77 G C 0.030 174.932 174.900 0.003 0.000 1.269 77 G CA -0.274 44.829 45.100 0.004 0.000 0.919 77 G HN 0.281 nan 8.290 nan 0.000 0.574 78 K N 0.711 121.113 120.400 0.004 0.000 2.250 78 K HA 0.447 4.767 4.320 -0.000 0.000 0.285 78 K C 0.226 176.828 176.600 0.004 0.000 1.097 78 K CA -0.072 56.217 56.287 0.003 0.000 0.913 78 K CB 0.009 32.511 32.500 0.003 0.000 1.179 78 K HN 0.547 nan 8.250 nan 0.000 0.462 79 K N 2.574 122.976 120.400 0.003 0.000 3.071 79 K HA -0.218 4.102 4.320 -0.000 0.000 0.265 79 K C 0.458 177.060 176.600 0.004 0.000 1.060 79 K CA 1.091 57.380 56.287 0.003 0.000 0.767 79 K CB -1.749 30.752 32.500 0.002 0.000 1.241 79 K HN 1.094 nan 8.250 nan 0.000 0.486 80 G N -0.996 107.807 108.800 0.005 0.000 2.194 80 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.236 80 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.236 80 G C 0.753 175.659 174.900 0.011 0.000 0.987 80 G CA 0.577 45.681 45.100 0.008 0.000 0.635 80 G HN 0.408 nan 8.290 nan 0.000 0.520 81 E N 1.109 121.315 120.200 0.010 0.000 2.021 81 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 81 E C 1.800 178.410 176.600 0.017 0.000 1.015 81 E CA 1.925 58.333 56.400 0.012 0.000 0.824 81 E CB -0.354 29.352 29.700 0.010 0.000 0.762 81 E HN 0.435 nan 8.360 nan 0.000 0.454 82 D N 0.131 120.540 120.400 0.016 0.000 2.133 82 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 82 D C 2.080 178.398 176.300 0.029 0.000 0.997 82 D CA 1.417 55.429 54.000 0.020 0.000 0.840 82 D CB -0.156 40.652 40.800 0.013 0.000 0.947 82 D HN 0.143 nan 8.370 nan 0.000 0.452 83 V N 0.678 120.608 119.914 0.026 0.000 2.667 83 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 83 V C 2.284 178.398 176.094 0.033 0.000 1.065 83 V CA 1.188 63.507 62.300 0.031 0.000 1.083 83 V CB -0.266 31.571 31.823 0.023 0.000 0.692 83 V HN 0.085 nan 8.190 nan 0.000 0.468 84 E N 2.298 122.514 120.200 0.026 0.000 2.007 84 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 84 E C 2.175 178.792 176.600 0.029 0.000 0.999 84 E CA 2.157 58.570 56.400 0.023 0.000 0.811 84 E CB -0.498 29.212 29.700 0.017 0.000 0.762 84 E HN 0.674 nan 8.360 nan 0.000 0.450 85 K N 0.435 120.857 120.400 0.036 0.000 2.189 85 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 85 K C 2.222 178.864 176.600 0.069 0.000 1.046 85 K CA 1.937 58.254 56.287 0.049 0.000 0.928 85 K CB -0.593 31.942 32.500 0.060 0.000 0.720 85 K HN 0.243 nan 8.250 nan 0.000 0.458 86 L N 0.679 121.951 121.223 0.082 0.000 2.131 86 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 86 L C 2.687 179.591 176.870 0.056 0.000 1.087 86 L CA 0.868 55.776 54.840 0.115 0.000 0.767 86 L CB -0.412 41.725 42.059 0.130 0.000 0.917 86 L HN 0.223 nan 8.230 nan 0.000 0.441 87 R N 0.662 121.182 120.500 0.034 0.000 2.115 87 R HA -0.258 4.082 4.340 -0.000 0.000 0.239 87 R C 2.194 178.488 176.300 -0.011 0.000 1.133 87 R CA 1.885 57.992 56.100 0.012 0.000 0.935 87 R CB -0.491 29.814 30.300 0.008 0.000 0.853 87 R HN 0.253 nan 8.270 nan 0.000 0.433 88 K N 0.825 121.217 120.400 -0.012 0.000 1.975 88 K HA -0.219 4.101 4.320 -0.000 0.000 0.225 88 K C 2.134 178.690 176.600 -0.073 0.000 1.050 88 K CA 2.576 58.844 56.287 -0.032 0.000 0.992 88 K CB -0.413 32.074 32.500 -0.020 0.000 0.738 88 K HN 0.140 nan 8.250 nan 0.000 0.446 89 V N -0.452 119.396 119.914 -0.111 0.000 2.277 89 V HA -0.280 3.840 4.120 -0.000 0.000 0.255 89 V C 2.238 178.177 176.094 -0.258 0.000 1.074 89 V CA 2.303 64.453 62.300 -0.250 0.000 1.058 89 V CB -1.240 30.281 31.823 -0.504 0.000 0.656 89 V HN 0.268 nan 8.190 nan 0.000 0.449 90 V N 0.707 120.510 119.914 -0.186 0.000 2.809 90 V HA -0.014 4.106 4.120 -0.000 0.000 0.256 90 V C 2.871 178.918 176.094 -0.079 0.000 1.080 90 V CA 1.612 63.840 62.300 -0.120 0.000 1.102 90 V CB -1.177 30.628 31.823 -0.030 0.000 0.705 90 V HN 0.655 nan 8.190 nan 0.000 0.475 91 A N 0.580 123.359 122.820 -0.069 0.000 1.874 91 A HA -0.139 4.181 4.320 -0.000 0.000 0.214 91 A C 1.541 179.087 177.584 -0.064 0.000 1.189 91 A CA 1.480 53.484 52.037 -0.055 0.000 0.615 91 A CB -0.529 18.446 19.000 -0.041 0.000 0.830 91 A HN 0.518 nan 8.150 nan 0.000 0.443 92 D N -0.746 119.610 120.400 -0.074 0.000 2.504 92 D HA 0.283 4.923 4.640 -0.000 0.000 0.243 92 D C 0.748 176.997 176.300 -0.084 0.000 1.203 92 D CA 0.347 54.304 54.000 -0.071 0.000 0.847 92 D CB 0.163 40.923 40.800 -0.067 0.000 0.973 92 D HN 0.502 nan 8.370 nan 0.000 0.490 93 I N -0.814 119.704 120.570 -0.087 0.000 4.738 93 I HA 0.102 4.272 4.170 -0.000 0.000 0.315 93 I C 1.883 177.964 176.117 -0.061 0.000 1.214 93 I CA 0.140 61.390 61.300 -0.083 0.000 1.337 93 I CB 0.303 38.233 38.000 -0.117 0.000 1.433 93 I HN 0.033 nan 8.210 nan 0.000 0.472 94 A N 0.524 123.306 122.820 -0.063 0.000 2.072 94 A HA 0.319 4.639 4.320 -0.000 0.000 0.216 94 A C 1.781 179.321 177.584 -0.073 0.000 1.156 94 A CA 1.204 53.201 52.037 -0.067 0.000 0.701 94 A CB -0.419 18.541 19.000 -0.067 0.000 0.816 94 A HN 0.624 nan 8.150 nan 0.000 0.458 95 G N -1.638 107.124 108.800 -0.064 0.000 2.131 95 G HA2 0.002 3.962 3.960 -0.000 0.000 0.223 95 G HA3 0.002 3.962 3.960 -0.000 0.000 0.223 95 G C 0.260 175.125 174.900 -0.058 0.000 0.990 95 G CA 0.591 45.656 45.100 -0.059 0.000 0.671 95 G HN 1.948 nan 8.290 nan 0.000 0.521 96 V N -4.603 115.277 119.914 -0.057 0.000 3.226 96 V HA 0.952 5.072 4.120 -0.000 0.000 0.304 96 V C -2.283 173.785 176.094 -0.043 0.000 1.336 96 V CA -1.619 60.650 62.300 -0.052 0.000 1.066 96 V CB 1.552 33.337 31.823 -0.063 0.000 1.087 96 V HN 0.141 nan 8.190 nan 0.000 0.451 97 P HA 0.486 nan 4.420 nan 0.000 0.272 97 P C -0.539 176.746 177.300 -0.025 0.000 1.248 97 P CA 0.334 63.418 63.100 -0.027 0.000 0.799 97 P CB 0.714 32.401 31.700 -0.022 0.000 0.997 98 A N 0.291 123.101 122.820 -0.016 0.000 2.522 98 A HA 0.332 4.652 4.320 -0.000 0.000 0.290 98 A C -0.216 177.368 177.584 0.001 0.000 1.047 98 A CA -0.626 51.405 52.037 -0.009 0.000 0.935 98 A CB 0.324 19.317 19.000 -0.011 0.000 1.451 98 A HN 0.425 nan 8.150 nan 0.000 0.398 99 Q N 0.369 120.172 119.800 0.006 0.000 2.700 99 Q HA 0.707 5.047 4.340 -0.000 0.000 0.191 99 Q C 0.114 176.125 176.000 0.019 0.000 1.134 99 Q CA 0.241 56.051 55.803 0.011 0.000 1.193 99 Q CB 0.811 29.557 28.738 0.013 0.000 1.250 99 Q HN 0.986 nan 8.270 nan 0.000 0.670 100 I N 0.193 120.777 120.570 0.023 0.000 2.775 100 I HA 0.153 4.323 4.170 -0.000 0.000 0.273 100 I C -2.017 174.118 176.117 0.029 0.000 1.552 100 I CA -0.423 60.896 61.300 0.032 0.000 1.187 100 I CB 0.780 38.802 38.000 0.036 0.000 1.565 100 I HN 0.582 nan 8.210 nan 0.000 0.413 101 N N 7.179 125.899 118.700 0.033 0.000 2.482 101 N HA 0.658 5.397 4.740 -0.000 0.000 0.279 101 N C -0.652 174.870 175.510 0.020 0.000 1.182 101 N CA -0.458 52.604 53.050 0.021 0.000 0.969 101 N CB 1.590 40.088 38.487 0.018 0.000 1.201 101 N HN 0.486 nan 8.380 nan 0.000 0.523 102 I N -1.622 118.945 120.570 -0.005 0.000 2.833 102 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 102 I C 0.190 176.267 176.117 -0.066 0.000 1.287 102 I CA -1.657 59.634 61.300 -0.015 0.000 1.046 102 I CB 0.351 38.347 38.000 -0.006 0.000 1.612 102 I HN 0.388 nan 8.210 nan 0.000 0.585 103 A N 2.691 125.424 122.820 -0.145 0.000 2.540 103 A HA 0.290 4.610 4.320 -0.000 0.000 0.239 103 A C 0.423 177.882 177.584 -0.209 0.000 1.061 103 A CA 0.091 51.955 52.037 -0.289 0.000 0.758 103 A CB 0.163 18.698 19.000 -0.774 0.000 0.991 103 A HN 0.741 nan 8.150 nan 0.000 0.502 104 E N 1.477 121.589 120.200 -0.146 0.000 2.283 104 E HA 0.471 4.821 4.350 -0.000 0.000 0.271 104 E C -1.130 175.430 176.600 -0.066 0.000 1.031 104 E CA -0.583 55.770 56.400 -0.079 0.000 0.868 104 E CB 1.093 30.762 29.700 -0.052 0.000 1.094 104 E HN 0.372 nan 8.360 nan 0.000 0.401 105 V N 5.883 125.782 119.914 -0.025 0.000 2.288 105 V HA 0.153 4.273 4.120 -0.000 0.000 0.266 105 V C 0.050 176.142 176.094 -0.003 0.000 1.048 105 V CA -0.737 61.562 62.300 -0.001 0.000 0.842 105 V CB 0.375 32.210 31.823 0.020 0.000 1.064 105 V HN 0.575 nan 8.190 nan 0.000 0.472 106 R N 5.144 125.641 120.500 -0.005 0.000 2.457 106 R HA 0.109 4.449 4.340 -0.000 0.000 0.335 106 R C -0.199 176.101 176.300 0.000 0.000 1.003 106 R CA -0.003 56.094 56.100 -0.005 0.000 1.003 106 R CB -0.857 29.439 30.300 -0.007 0.000 0.950 106 R HN 0.745 nan 8.270 nan 0.000 0.428 107 K N 3.346 123.746 120.400 -0.001 0.000 6.402 107 K HA -0.110 4.210 4.320 -0.000 0.000 0.650 107 K C -2.008 174.595 176.600 0.005 0.000 1.670 107 K CA 0.425 56.713 56.287 0.001 0.000 1.619 107 K CB -0.372 32.128 32.500 0.000 0.000 1.825 107 K HN 0.474 nan 8.250 nan 0.000 0.338 108 P HA -0.162 nan 4.420 nan 0.000 0.217 108 P C 0.444 177.750 177.300 0.008 0.000 1.151 108 P CA 1.324 64.428 63.100 0.008 0.000 0.828 108 P CB 0.221 31.923 31.700 0.004 0.000 0.788 109 E N -0.415 119.789 120.200 0.007 0.000 2.510 109 E HA -0.054 4.296 4.350 -0.000 0.000 0.202 109 E C 1.691 178.301 176.600 0.016 0.000 1.072 109 E CA 0.456 56.861 56.400 0.010 0.000 0.883 109 E CB -0.580 29.125 29.700 0.007 0.000 0.818 109 E HN 0.222 nan 8.360 nan 0.000 0.548 110 L N 0.134 121.366 121.223 0.016 0.000 2.463 110 L HA 0.113 4.453 4.340 -0.000 0.000 0.219 110 L C 0.469 177.354 176.870 0.025 0.000 1.088 110 L CA 0.494 55.346 54.840 0.021 0.000 0.849 110 L CB -0.463 41.605 42.059 0.014 0.000 1.012 110 L HN 0.116 nan 8.230 nan 0.000 0.468 111 D N 0.279 120.690 120.400 0.018 0.000 2.316 111 D HA 0.315 4.955 4.640 -0.000 0.000 0.245 111 D C 1.165 177.464 176.300 -0.001 0.000 1.171 111 D CA 0.328 54.335 54.000 0.012 0.000 0.856 111 D CB 1.810 42.618 40.800 0.014 0.000 1.090 111 D HN 0.098 nan 8.370 nan 0.000 0.476 112 A N 4.783 127.596 122.820 -0.011 0.000 1.892 112 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 112 A C 1.973 179.511 177.584 -0.076 0.000 1.188 112 A CA 1.851 53.861 52.037 -0.045 0.000 0.631 112 A CB -0.521 18.426 19.000 -0.089 0.000 0.822 112 A HN 0.587 nan 8.150 nan 0.000 0.447 113 K N 0.088 120.439 120.400 -0.081 0.000 1.977 113 K HA -0.088 4.232 4.320 -0.000 0.000 0.218 113 K C 1.784 178.355 176.600 -0.048 0.000 1.051 113 K CA 1.967 58.206 56.287 -0.079 0.000 0.953 113 K CB -0.909 31.553 32.500 -0.062 0.000 0.727 113 K HN 0.435 nan 8.250 nan 0.000 0.445 114 L N 0.172 121.379 121.223 -0.026 0.000 2.137 114 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 114 L C 2.298 179.161 176.870 -0.012 0.000 1.085 114 L CA 1.064 55.896 54.840 -0.014 0.000 0.760 114 L CB -0.489 41.569 42.059 -0.003 0.000 0.893 114 L HN 0.067 nan 8.230 nan 0.000 0.434 115 V N -0.158 119.748 119.914 -0.013 0.000 2.270 115 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 115 V C 2.718 178.808 176.094 -0.006 0.000 1.043 115 V CA 1.829 64.127 62.300 -0.004 0.000 1.014 115 V CB -0.712 31.116 31.823 0.008 0.000 0.645 115 V HN 0.480 nan 8.190 nan 0.000 0.447 116 A N -0.087 122.717 122.820 -0.026 0.000 1.902 116 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 116 A C 1.941 179.514 177.584 -0.018 0.000 1.181 116 A CA 2.069 54.089 52.037 -0.028 0.000 0.623 116 A CB -0.689 18.263 19.000 -0.079 0.000 0.818 116 A HN 0.543 nan 8.150 nan 0.000 0.443 117 D N -0.533 119.853 120.400 -0.025 0.000 2.144 117 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 117 D C 2.278 178.573 176.300 -0.008 0.000 0.984 117 D CA 1.557 55.546 54.000 -0.018 0.000 0.834 117 D CB -0.352 40.435 40.800 -0.021 0.000 0.955 117 D HN 0.442 nan 8.370 nan 0.000 0.465 118 S N -0.028 115.668 115.700 -0.005 0.000 2.348 118 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 118 S C 2.039 176.644 174.600 0.008 0.000 1.033 118 S CA 0.552 58.752 58.200 0.000 0.000 1.010 118 S CB -0.391 62.809 63.200 -0.000 0.000 0.891 118 S HN 0.244 nan 8.310 nan 0.000 0.442 119 I N 0.773 121.351 120.570 0.015 0.000 2.700 119 I HA -0.133 4.037 4.170 -0.000 0.000 0.261 119 I C 2.097 178.236 176.117 0.037 0.000 1.219 119 I CA 1.182 62.501 61.300 0.031 0.000 1.463 119 I CB -0.181 37.846 38.000 0.044 0.000 1.092 119 I HN 0.398 nan 8.210 nan 0.000 0.452 120 T N -0.751 113.817 114.554 0.022 0.000 2.814 120 T HA -0.067 4.283 4.350 -0.000 0.000 0.254 120 T C 1.852 176.562 174.700 0.016 0.000 1.037 120 T CA 1.354 63.467 62.100 0.021 0.000 1.143 120 T CB 0.091 68.965 68.868 0.011 0.000 0.866 120 T HN 0.262 nan 8.240 nan 0.000 0.431 121 S N 1.738 117.442 115.700 0.007 0.000 2.537 121 S HA -0.074 4.396 4.470 -0.000 0.000 0.240 121 S C 2.022 176.629 174.600 0.012 0.000 0.981 121 S CA 0.632 58.834 58.200 0.003 0.000 0.948 121 S CB -0.222 62.975 63.200 -0.004 0.000 0.759 121 S HN 0.449 nan 8.310 nan 0.000 0.531 122 Q N 1.232 121.045 119.800 0.022 0.000 1.961 122 Q HA 0.084 4.424 4.340 -0.000 0.000 0.197 122 Q C 2.340 178.366 176.000 0.045 0.000 0.977 122 Q CA 0.842 56.664 55.803 0.032 0.000 0.830 122 Q CB -0.827 27.934 28.738 0.039 0.000 0.896 122 Q HN 0.458 nan 8.270 nan 0.000 0.437 123 L N 1.299 122.557 121.223 0.058 0.000 1.997 123 L HA -0.256 4.084 4.340 -0.000 0.000 0.216 123 L C 2.519 179.413 176.870 0.040 0.000 1.074 123 L CA 1.460 56.340 54.840 0.067 0.000 0.763 123 L CB -0.784 41.311 42.059 0.060 0.000 0.890 123 L HN 0.287 nan 8.230 nan 0.000 0.434 124 E N 0.200 120.413 120.200 0.021 0.000 2.065 124 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 124 E C 2.341 178.952 176.600 0.019 0.000 1.016 124 E CA 1.582 57.987 56.400 0.010 0.000 0.818 124 E CB -0.238 29.463 29.700 0.000 0.000 0.749 124 E HN 0.452 nan 8.360 nan 0.000 0.453 125 R N -0.014 120.499 120.500 0.022 0.000 2.152 125 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 125 R C 0.708 177.029 176.300 0.036 0.000 1.117 125 R CA 0.827 56.941 56.100 0.024 0.000 0.981 125 R CB -0.004 30.307 30.300 0.019 0.000 0.870 125 R HN 0.013 nan 8.270 nan 0.000 0.451 126 R N -0.634 119.897 120.500 0.051 0.000 3.155 126 R HA -0.096 4.244 4.340 -0.000 0.000 0.278 126 R C -1.009 175.332 176.300 0.068 0.000 1.105 126 R CA 0.548 56.691 56.100 0.071 0.000 0.736 126 R CB -1.917 28.423 30.300 0.067 0.000 1.398 126 R HN 0.137 nan 8.270 nan 0.000 0.404 127 V N -0.821 119.133 119.914 0.067 0.000 2.713 127 V HA 0.726 4.846 4.120 -0.000 0.000 0.307 127 V C 0.872 177.014 176.094 0.079 0.000 1.052 127 V CA -0.821 61.512 62.300 0.055 0.000 0.967 127 V CB 1.631 33.474 31.823 0.034 0.000 1.019 127 V HN 0.343 nan 8.190 nan 0.000 0.459 128 M N 4.641 124.267 119.600 0.044 0.000 2.327 128 M HA 0.193 4.673 4.480 -0.000 0.000 0.353 128 M C 0.472 176.779 176.300 0.012 0.000 1.539 128 M CA 0.330 55.645 55.300 0.026 0.000 1.039 128 M CB 0.092 32.655 32.600 -0.062 0.000 1.967 128 M HN 0.820 nan 8.290 nan 0.000 0.459 129 F N 3.445 123.422 119.950 0.045 0.000 2.161 129 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 129 F C 1.614 177.435 175.800 0.035 0.000 1.089 129 F CA 1.237 59.265 58.000 0.048 0.000 1.282 129 F CB -0.514 38.530 39.000 0.072 0.000 1.010 129 F HN 0.584 nan 8.300 nan 0.000 0.485 130 R N 0.843 120.727 120.500 -1.027 0.000 2.080 130 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 130 R C 2.449 178.559 176.300 -0.317 0.000 1.137 130 R CA 2.256 57.937 56.100 -0.699 0.000 0.943 130 R CB -0.457 29.423 30.300 -0.700 0.000 0.846 130 R HN 0.337 nan 8.270 nan 0.000 0.431 131 R N -0.120 120.235 120.500 -0.241 0.000 2.091 131 R HA -0.092 4.248 4.340 -0.000 0.000 0.238 131 R C 2.268 178.490 176.300 -0.129 0.000 1.136 131 R CA 1.479 57.484 56.100 -0.158 0.000 0.959 131 R CB -0.462 29.774 30.300 -0.106 0.000 0.856 131 R HN 0.241 nan 8.270 nan 0.000 0.437 132 A N 1.157 123.928 122.820 -0.082 0.000 1.968 132 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 132 A C 2.179 179.735 177.584 -0.046 0.000 1.169 132 A CA 0.993 53.008 52.037 -0.038 0.000 0.638 132 A CB -0.297 18.713 19.000 0.018 0.000 0.812 132 A HN 0.163 nan 8.150 nan 0.000 0.446 133 M N -0.668 118.896 119.600 -0.061 0.000 2.081 133 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 133 M C 2.279 178.441 176.300 -0.231 0.000 1.075 133 M CA 1.975 57.228 55.300 -0.077 0.000 1.133 133 M CB -0.508 32.079 32.600 -0.022 0.000 1.330 133 M HN 0.409 nan 8.290 nan 0.000 0.414 134 K N 0.588 120.741 120.400 -0.411 0.000 2.015 134 K HA -0.233 4.087 4.320 -0.000 0.000 0.220 134 K C 2.192 178.642 176.600 -0.252 0.000 1.055 134 K CA 1.754 57.736 56.287 -0.508 0.000 0.951 134 K CB -0.108 32.132 32.500 -0.433 0.000 0.725 134 K HN 0.146 nan 8.250 nan 0.000 0.449 135 R N -0.033 120.368 120.500 -0.165 0.000 2.133 135 R HA -0.175 4.165 4.340 -0.000 0.000 0.247 135 R C 2.287 178.545 176.300 -0.069 0.000 1.151 135 R CA 1.588 57.631 56.100 -0.096 0.000 0.971 135 R CB -0.996 29.263 30.300 -0.068 0.000 0.866 135 R HN 0.443 nan 8.270 nan 0.000 0.447 136 A N 0.369 123.151 122.820 -0.064 0.000 1.872 136 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 136 A C 2.496 180.071 177.584 -0.016 0.000 1.187 136 A CA 1.293 53.315 52.037 -0.026 0.000 0.614 136 A CB -0.462 18.536 19.000 -0.004 0.000 0.826 136 A HN 0.107 nan 8.150 nan 0.000 0.442 137 V N 0.127 120.019 119.914 -0.037 0.000 2.515 137 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 137 V C 2.572 178.664 176.094 -0.003 0.000 1.058 137 V CA 2.012 64.313 62.300 0.001 0.000 1.064 137 V CB -0.809 31.019 31.823 0.009 0.000 0.675 137 V HN 0.597 nan 8.190 nan 0.000 0.461 138 Q N 0.831 120.607 119.800 -0.040 0.000 1.916 138 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 138 Q C 1.892 177.885 176.000 -0.010 0.000 0.983 138 Q CA 1.908 57.695 55.803 -0.026 0.000 0.846 138 Q CB -0.432 28.277 28.738 -0.048 0.000 0.909 138 Q HN 0.904 nan 8.270 nan 0.000 0.427 139 N N -0.385 118.306 118.700 -0.016 0.000 2.627 139 N HA 0.001 4.741 4.740 -0.000 0.000 0.196 139 N C 0.993 176.503 175.510 0.001 0.000 1.268 139 N CA 0.398 53.443 53.050 -0.008 0.000 0.904 139 N CB 0.190 38.670 38.487 -0.012 0.000 1.016 139 N HN 0.111 nan 8.380 nan 0.000 0.448 140 A N 0.017 122.842 122.820 0.009 0.000 2.167 140 A HA 0.239 4.559 4.320 -0.000 0.000 0.208 140 A C 2.082 179.682 177.584 0.026 0.000 1.198 140 A CA -0.078 51.972 52.037 0.021 0.000 0.863 140 A CB 0.197 19.218 19.000 0.035 0.000 0.904 140 A HN 0.249 nan 8.150 nan 0.000 0.484 141 M N -0.963 118.652 119.600 0.025 0.000 2.510 141 M HA 0.137 4.617 4.480 -0.000 0.000 0.256 141 M C 1.868 178.176 176.300 0.013 0.000 1.132 141 M CA 0.657 55.973 55.300 0.026 0.000 1.105 141 M CB -0.658 31.961 32.600 0.032 0.000 1.375 141 M HN 0.352 nan 8.290 nan 0.000 0.477 142 R N 2.013 122.518 120.500 0.008 0.000 2.119 142 R HA -0.091 4.249 4.340 -0.000 0.000 0.246 142 R C 0.658 176.958 176.300 0.001 0.000 1.146 142 R CA 1.224 57.326 56.100 0.003 0.000 0.962 142 R CB -0.421 29.878 30.300 -0.001 0.000 0.863 142 R HN 0.303 nan 8.270 nan 0.000 0.442 143 L N -1.698 119.526 121.223 0.002 0.000 2.581 143 L HA 0.541 4.881 4.340 -0.000 0.000 0.241 143 L C 0.612 177.479 176.870 -0.005 0.000 1.265 143 L CA 0.134 54.973 54.840 -0.002 0.000 0.954 143 L CB -0.346 41.712 42.059 -0.002 0.000 1.269 143 L HN 0.403 nan 8.230 nan 0.000 0.475 144 G N 1.594 110.390 108.800 -0.007 0.000 2.512 144 G HA2 0.139 4.099 3.960 -0.000 0.000 0.240 144 G HA3 0.139 4.099 3.960 -0.000 0.000 0.240 144 G C 0.137 175.029 174.900 -0.013 0.000 1.246 144 G CA 0.331 45.421 45.100 -0.017 0.000 0.919 144 G HN 2.119 nan 8.290 nan 0.000 0.577 145 A N -2.243 120.556 122.820 -0.033 0.000 1.836 145 A HA 0.181 4.501 4.320 -0.000 0.000 0.291 145 A C 1.174 178.754 177.584 -0.007 0.000 1.178 145 A CA 1.463 53.488 52.037 -0.020 0.000 0.617 145 A CB -1.153 17.862 19.000 0.025 0.000 1.606 145 A HN 1.701 nan 8.150 nan 0.000 0.267 146 K N 0.439 120.791 120.400 -0.081 0.000 2.280 146 K HA 0.089 4.409 4.320 -0.000 0.000 0.202 146 K C 1.238 177.983 176.600 0.242 0.000 1.047 146 K CA 1.607 57.903 56.287 0.014 0.000 0.942 146 K CB -0.200 32.166 32.500 -0.223 0.000 0.739 146 K HN 1.723 nan 8.250 nan 0.000 0.457 147 G N -0.346 108.615 108.800 0.270 0.000 2.554 147 G HA2 0.633 4.593 3.960 -0.000 0.000 0.306 147 G HA3 0.633 4.593 3.960 -0.000 0.000 0.306 147 G C -1.575 173.460 174.900 0.225 0.000 1.320 147 G CA -0.412 44.846 45.100 0.264 0.000 0.800 147 G HN 0.080 nan 8.290 nan 0.000 0.481 148 I N -0.881 119.807 120.570 0.197 0.000 2.323 148 I HA 0.505 4.675 4.170 -0.000 0.000 0.314 148 I C -2.409 173.824 176.117 0.194 0.000 2.286 148 I CA -0.908 60.524 61.300 0.220 0.000 0.922 148 I CB 2.055 40.160 38.000 0.176 0.000 1.711 148 I HN 0.993 nan 8.210 nan 0.000 0.659 149 K N 5.514 126.086 120.400 0.287 0.000 2.557 149 K HA 0.680 5.000 4.320 -0.000 0.000 0.257 149 K C -1.703 175.153 176.600 0.426 0.000 0.933 149 K CA -0.763 55.678 56.287 0.257 0.000 0.820 149 K CB 1.969 34.523 32.500 0.090 0.000 1.330 149 K HN 0.580 nan 8.250 nan 0.000 0.432 150 V N -1.079 119.037 119.914 0.336 0.000 2.732 150 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 150 V C -0.535 175.809 176.094 0.416 0.000 1.053 150 V CA -0.333 62.182 62.300 0.359 0.000 0.957 150 V CB 1.558 33.517 31.823 0.226 0.000 1.018 150 V HN 1.060 nan 8.190 nan 0.000 0.452 151 E N 2.691 123.145 120.200 0.423 0.000 3.284 151 E HA 0.373 4.723 4.350 -0.000 0.000 0.277 151 E C -0.810 175.967 176.600 0.295 0.000 1.218 151 E CA -0.532 56.126 56.400 0.429 0.000 0.925 151 E CB 1.616 31.633 29.700 0.528 0.000 1.409 151 E HN 1.143 nan 8.360 nan 0.000 0.388 152 V N 1.091 121.155 119.914 0.252 0.000 2.614 152 V HA 0.772 4.892 4.120 -0.000 0.000 0.291 152 V C -0.241 175.913 176.094 0.100 0.000 1.049 152 V CA 0.313 62.708 62.300 0.158 0.000 1.038 152 V CB 1.202 33.120 31.823 0.159 0.000 0.980 152 V HN 0.482 nan 8.190 nan 0.000 0.481 153 S N 2.194 117.920 115.700 0.044 0.000 2.556 153 S HA 0.925 5.395 4.470 -0.000 0.000 0.271 153 S C -0.075 174.510 174.600 -0.026 0.000 1.135 153 S CA -0.292 57.911 58.200 0.005 0.000 0.858 153 S CB 1.211 64.432 63.200 0.036 0.000 1.114 153 S HN 2.764 nan 8.310 nan 0.000 0.468 154 G N 1.460 110.235 108.800 -0.041 0.000 3.338 154 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.686 154 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.686 154 G C -0.152 174.734 174.900 -0.023 0.000 1.053 154 G CA -0.545 44.537 45.100 -0.029 0.000 0.852 154 G HN 1.094 nan 8.290 nan 0.000 0.545 155 R N -0.655 119.850 120.500 0.009 0.000 3.211 155 R HA -0.220 4.119 4.340 -0.000 0.000 0.240 155 R C 0.736 177.078 176.300 0.070 0.000 0.915 155 R CA 0.925 57.072 56.100 0.077 0.000 0.621 155 R CB -1.224 29.217 30.300 0.235 0.000 1.008 155 R HN 0.579 nan 8.270 nan 0.000 0.471 156 L N 0.249 121.400 121.223 -0.120 0.000 2.499 156 L HA 0.083 4.423 4.340 -0.000 0.000 0.273 156 L C 1.934 178.708 176.870 -0.161 0.000 1.195 156 L CA 1.612 56.248 54.840 -0.339 0.000 0.882 156 L CB 0.500 42.011 42.059 -0.913 0.000 1.133 156 L HN 0.479 nan 8.230 nan 0.000 0.483 157 G N 1.773 110.593 108.800 0.033 0.000 2.343 157 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.264 157 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.264 157 G C 0.767 175.695 174.900 0.047 0.000 0.989 157 G CA 0.359 45.562 45.100 0.172 0.000 0.627 157 G HN 1.834 nan 8.290 nan 0.000 0.549 158 G N -1.343 107.440 108.800 -0.028 0.000 2.788 158 G HA2 0.530 4.490 3.960 -0.000 0.000 0.301 158 G HA3 0.530 4.490 3.960 -0.000 0.000 0.301 158 G C -0.058 174.696 174.900 -0.243 0.000 1.000 158 G CA 0.821 45.656 45.100 -0.443 0.000 1.267 158 G HN 2.221 nan 8.290 nan 0.000 0.578 159 A N 0.961 123.713 122.820 -0.114 0.000 2.430 159 A HA 0.922 5.242 4.320 -0.000 0.000 0.300 159 A C 0.899 178.455 177.584 -0.047 0.000 1.124 159 A CA 0.016 52.010 52.037 -0.072 0.000 0.766 159 A CB 1.092 20.071 19.000 -0.035 0.000 1.328 159 A HN 0.406 nan 8.150 nan 0.000 0.424 160 E N -0.120 120.058 120.200 -0.037 0.000 2.107 160 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 160 E C 0.720 177.314 176.600 -0.010 0.000 0.982 160 E CA 1.000 57.388 56.400 -0.021 0.000 0.809 160 E CB -0.152 29.537 29.700 -0.019 0.000 0.756 160 E HN 0.697 nan 8.360 nan 0.000 0.459 161 I N -1.309 119.254 120.570 -0.012 0.000 2.612 161 I HA 0.426 4.596 4.170 -0.000 0.000 0.295 161 I C -0.451 175.660 176.117 -0.011 0.000 1.011 161 I CA -0.762 60.532 61.300 -0.009 0.000 1.326 161 I CB 1.371 39.366 38.000 -0.008 0.000 1.427 161 I HN -0.256 nan 8.210 nan 0.000 0.537 162 A N 6.392 129.205 122.820 -0.012 0.000 2.288 162 A HA 0.674 4.994 4.320 -0.000 0.000 0.320 162 A C -0.077 177.493 177.584 -0.024 0.000 1.217 162 A CA -0.758 51.269 52.037 -0.017 0.000 0.840 162 A CB 0.725 19.718 19.000 -0.012 0.000 1.179 162 A HN 0.915 nan 8.150 nan 0.000 0.504 163 R N 0.238 120.715 120.500 -0.037 0.000 2.867 163 R HA 0.698 5.038 4.340 -0.000 0.000 0.227 163 R C 0.583 176.864 176.300 -0.031 0.000 1.372 163 R CA 0.175 56.256 56.100 -0.032 0.000 1.083 163 R CB 1.102 31.388 30.300 -0.023 0.000 1.596 163 R HN 0.770 nan 8.270 nan 0.000 0.522 164 T N -3.128 111.424 114.554 -0.003 0.000 3.028 164 T HA 0.110 4.460 4.350 -0.000 0.000 0.262 164 T C -0.326 174.458 174.700 0.139 0.000 0.916 164 T CA -0.471 61.645 62.100 0.027 0.000 0.873 164 T CB 0.238 69.092 68.868 -0.024 0.000 1.232 164 T HN 0.447 nan 8.240 nan 0.000 0.529 165 E N 2.266 122.597 120.200 0.217 0.000 1.063 165 E HA -0.111 4.239 4.350 -0.000 0.000 0.360 165 E C -0.260 176.712 176.600 0.620 0.000 0.586 165 E CA 0.975 57.666 56.400 0.485 0.000 1.360 165 E CB -0.582 29.454 29.700 0.560 0.000 0.352 165 E HN 0.818 nan 8.360 nan 0.000 0.374 166 W N 2.919 124.317 121.300 0.162 0.000 2.758 166 W HA 0.703 5.363 4.660 -0.000 0.000 0.355 166 W C -0.787 175.859 176.519 0.212 0.000 1.223 166 W CA -1.373 56.076 57.345 0.173 0.000 1.182 166 W CB 1.056 30.568 29.460 0.086 0.000 1.464 166 W HN 0.385 nan 8.180 nan 0.000 0.630 167 Y N 2.507 122.633 120.300 -0.289 0.000 2.477 167 Y HA 0.261 4.811 4.550 -0.000 0.000 0.332 167 Y C -0.203 175.492 175.900 -0.341 0.000 1.151 167 Y CA -1.071 56.748 58.100 -0.468 0.000 1.349 167 Y CB 0.290 38.640 38.460 -0.183 0.000 1.108 167 Y HN 0.468 nan 8.280 nan 0.000 0.567 168 R N 3.589 123.798 120.500 -0.484 0.000 2.390 168 R HA 0.332 4.672 4.340 -0.000 0.000 0.291 168 R C -0.838 175.373 176.300 -0.149 0.000 1.070 168 R CA 0.236 56.206 56.100 -0.217 0.000 1.014 168 R CB 1.407 31.571 30.300 -0.227 0.000 1.007 168 R HN 0.837 nan 8.270 nan 0.000 0.466 169 E N 2.364 122.559 120.200 -0.009 0.000 2.343 169 E HA 0.443 4.793 4.350 -0.000 0.000 0.278 169 E C -0.534 176.092 176.600 0.043 0.000 0.910 169 E CA -0.103 56.308 56.400 0.018 0.000 0.757 169 E CB 1.264 31.020 29.700 0.093 0.000 1.218 169 E HN 0.833 nan 8.360 nan 0.000 0.435 170 G N 3.136 111.958 108.800 0.036 0.000 2.525 170 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.248 170 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.248 170 G C -0.736 174.199 174.900 0.058 0.000 1.238 170 G CA 0.082 45.221 45.100 0.064 0.000 0.926 170 G HN 0.725 nan 8.290 nan 0.000 0.574 171 R N -0.977 119.593 120.500 0.116 0.000 2.513 171 R HA 0.629 4.969 4.340 -0.000 0.000 0.301 171 R C -1.463 174.835 176.300 -0.004 0.000 0.968 171 R CA -0.650 55.486 56.100 0.060 0.000 0.872 171 R CB 1.925 32.282 30.300 0.095 0.000 1.177 171 R HN 0.908 nan 8.270 nan 0.000 0.444 172 V N 5.404 125.227 119.914 -0.153 0.000 2.445 172 V HA 0.358 4.478 4.120 -0.000 0.000 0.283 172 V C -2.364 173.548 176.094 -0.303 0.000 1.014 172 V CA -1.264 60.880 62.300 -0.260 0.000 0.852 172 V CB 1.540 33.306 31.823 -0.095 0.000 1.021 172 V HN 0.787 nan 8.190 nan 0.000 0.435 173 P HA 0.318 nan 4.420 nan 0.000 0.227 173 P C 0.693 177.907 177.300 -0.143 0.000 1.815 173 P CA -0.446 62.496 63.100 -0.263 0.000 1.134 173 P CB 1.313 32.831 31.700 -0.304 0.000 1.795 174 L N 2.237 123.427 121.223 -0.056 0.000 2.081 174 L HA -0.216 4.123 4.340 -0.000 0.000 0.212 174 L C 1.495 178.378 176.870 0.022 0.000 1.080 174 L CA 2.245 57.092 54.840 0.012 0.000 0.754 174 L CB -1.186 40.890 42.059 0.027 0.000 0.893 174 L HN 0.295 nan 8.230 nan 0.000 0.433 175 H N -0.851 118.174 119.070 -0.075 0.000 2.545 175 H HA 0.073 4.629 4.556 -0.000 0.000 0.282 175 H C 0.117 175.419 175.328 -0.042 0.000 1.020 175 H CA 0.914 56.930 56.048 -0.053 0.000 1.243 175 H CB -0.497 29.232 29.762 -0.055 0.000 1.377 175 H HN 0.344 nan 8.280 nan 0.000 0.581 176 T N 2.205 116.785 114.554 0.043 0.000 2.728 176 T HA 0.053 4.403 4.350 -0.000 0.000 0.296 176 T C 1.197 175.908 174.700 0.020 0.000 0.940 176 T CA -0.490 61.623 62.100 0.022 0.000 1.013 176 T CB 1.044 69.911 68.868 -0.001 0.000 0.912 176 T HN 0.032 nan 8.240 nan 0.000 0.484 177 L N 3.356 124.590 121.223 0.018 0.000 2.017 177 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 177 L C 2.742 179.631 176.870 0.032 0.000 1.073 177 L CA 1.794 56.641 54.840 0.013 0.000 0.745 177 L CB -1.107 40.955 42.059 0.004 0.000 0.894 177 L HN 0.707 nan 8.230 nan 0.000 0.432 178 R N 0.603 121.129 120.500 0.044 0.000 2.285 178 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 178 R C 0.791 177.148 176.300 0.095 0.000 1.068 178 R CA 0.643 56.777 56.100 0.057 0.000 1.004 178 R CB -0.345 29.986 30.300 0.053 0.000 0.873 178 R HN 0.202 nan 8.270 nan 0.000 0.467 179 A N 2.135 125.033 122.820 0.130 0.000 2.450 179 A HA 0.071 4.391 4.320 -0.000 0.000 0.255 179 A C -0.646 177.091 177.584 0.255 0.000 1.096 179 A CA -0.419 51.775 52.037 0.262 0.000 0.778 179 A CB 0.427 19.591 19.000 0.275 0.000 1.031 179 A HN 0.305 nan 8.150 nan 0.000 0.494 180 D N 1.691 122.250 120.400 0.265 0.000 2.417 180 D HA 0.284 4.924 4.640 -0.000 0.000 0.250 180 D C -0.581 175.891 176.300 0.287 0.000 1.166 180 D CA 0.543 54.651 54.000 0.179 0.000 0.881 180 D CB 0.259 41.099 40.800 0.066 0.000 1.164 180 D HN 0.256 nan 8.370 nan 0.000 0.467 181 I N 3.555 124.249 120.570 0.206 0.000 2.560 181 I HA 0.081 4.250 4.170 -0.000 0.000 0.283 181 I C -0.479 175.731 176.117 0.156 0.000 1.115 181 I CA -0.666 60.775 61.300 0.235 0.000 1.066 181 I CB 1.677 39.815 38.000 0.230 0.000 1.221 181 I HN 0.254 nan 8.210 nan 0.000 0.450 182 D N 5.432 125.918 120.400 0.144 0.000 2.256 182 D HA 0.410 5.050 4.640 -0.000 0.000 0.250 182 D C -1.210 175.135 176.300 0.075 0.000 1.093 182 D CA 0.529 54.581 54.000 0.086 0.000 0.882 182 D CB 1.027 41.862 40.800 0.057 0.000 1.185 182 D HN 0.370 nan 8.370 nan 0.000 0.437 183 Y N 2.411 122.619 120.300 -0.153 0.000 2.479 183 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 183 Y C -1.323 174.425 175.900 -0.254 0.000 1.055 183 Y CA -0.656 57.234 58.100 -0.350 0.000 1.023 183 Y CB 1.231 39.349 38.460 -0.569 0.000 1.287 183 Y HN 0.510 nan 8.280 nan 0.000 0.447 184 N N 1.009 119.059 118.700 -1.083 0.000 3.204 184 N HA 0.695 5.434 4.740 -0.000 0.000 0.285 184 N C -1.704 173.267 175.510 -0.899 0.000 1.536 184 N CA -0.711 51.847 53.050 -0.820 0.000 0.832 184 N CB 2.422 40.697 38.487 -0.352 0.000 1.645 184 N HN 0.629 nan 8.380 nan 0.000 0.586 185 T N -0.538 113.749 114.554 -0.445 0.000 2.907 185 T HA 0.684 5.034 4.350 -0.000 0.000 0.290 185 T C -1.244 173.371 174.700 -0.142 0.000 1.066 185 T CA -0.538 61.400 62.100 -0.269 0.000 1.012 185 T CB 1.523 70.307 68.868 -0.140 0.000 1.184 185 T HN 0.252 nan 8.240 nan 0.000 0.522 186 S N 1.034 116.690 115.700 -0.074 0.000 2.325 186 S HA 0.187 4.657 4.470 -0.000 0.000 0.228 186 S C -1.008 173.597 174.600 0.008 0.000 0.942 186 S CA -0.567 57.615 58.200 -0.030 0.000 1.070 186 S CB 0.250 63.430 63.200 -0.033 0.000 1.232 186 S HN 0.631 nan 8.310 nan 0.000 0.405 187 E N 2.001 122.222 120.200 0.036 0.000 2.413 187 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 187 E C 0.016 176.688 176.600 0.120 0.000 1.015 187 E CA 0.015 56.461 56.400 0.077 0.000 0.916 187 E CB 0.798 30.581 29.700 0.137 0.000 0.947 187 E HN 0.556 nan 8.360 nan 0.000 0.440 188 A N 3.490 126.372 122.820 0.104 0.000 2.363 188 A HA 0.288 4.608 4.320 -0.000 0.000 0.296 188 A C -1.278 176.373 177.584 0.111 0.000 1.237 188 A CA -0.782 51.319 52.037 0.107 0.000 0.773 188 A CB 0.309 19.328 19.000 0.032 0.000 1.153 188 A HN 0.566 nan 8.150 nan 0.000 0.473 189 H N 2.498 121.520 119.070 -0.080 0.000 3.216 189 H HA 0.241 4.796 4.556 -0.000 0.000 0.263 189 H C 1.257 176.496 175.328 -0.149 0.000 1.601 189 H CA 0.701 56.688 56.048 -0.101 0.000 1.509 189 H CB -0.492 29.228 29.762 -0.069 0.000 1.759 189 H HN 0.676 nan 8.280 nan 0.000 0.533 190 T N -1.499 112.950 114.554 -0.175 0.000 2.856 190 T HA -0.025 4.325 4.350 -0.000 0.000 0.306 190 T C 1.560 176.026 174.700 -0.389 0.000 1.062 190 T CA -0.277 61.607 62.100 -0.361 0.000 1.083 190 T CB 0.788 69.220 68.868 -0.728 0.000 0.984 190 T HN 0.579 nan 8.240 nan 0.000 0.542 191 T N -0.607 113.772 114.554 -0.290 0.000 3.570 191 T HA 0.000 4.350 4.350 -0.000 0.000 0.258 191 T C 0.531 175.265 174.700 0.057 0.000 1.178 191 T CA 0.788 62.858 62.100 -0.050 0.000 1.002 191 T CB -1.367 67.559 68.868 0.096 0.000 0.993 191 T HN 1.044 nan 8.240 nan 0.000 0.567 192 Y N -3.710 116.596 120.300 0.010 0.000 3.027 192 Y HA 0.544 5.094 4.550 -0.000 0.000 0.315 192 Y C 0.299 176.191 175.900 -0.013 0.000 0.943 192 Y CA -1.050 57.050 58.100 0.000 0.000 1.173 192 Y CB -0.008 38.452 38.460 0.001 0.000 1.426 192 Y HN 0.361 nan 8.280 nan 0.000 0.574 193 G N 0.141 108.734 108.800 -0.344 0.000 2.490 193 G HA2 0.530 4.490 3.960 -0.000 0.000 0.308 193 G HA3 0.530 4.490 3.960 -0.000 0.000 0.308 193 G C -2.162 172.580 174.900 -0.264 0.000 1.286 193 G CA -0.384 44.599 45.100 -0.195 0.000 0.825 193 G HN 0.198 nan 8.290 nan 0.000 0.479 194 V N 1.212 121.011 119.914 -0.192 0.000 2.398 194 V HA 0.385 4.505 4.120 -0.000 0.000 0.282 194 V C -0.261 175.760 176.094 -0.122 0.000 1.014 194 V CA -0.374 61.803 62.300 -0.207 0.000 0.838 194 V CB 1.027 32.682 31.823 -0.279 0.000 1.018 194 V HN 0.563 nan 8.190 nan 0.000 0.432 195 I N 3.883 124.395 120.570 -0.097 0.000 2.371 195 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 195 I C 1.067 177.174 176.117 -0.018 0.000 1.028 195 I CA 0.026 61.296 61.300 -0.051 0.000 1.345 195 I CB 1.417 39.390 38.000 -0.045 0.000 1.407 195 I HN 0.664 nan 8.210 nan 0.000 0.501 196 G N 6.264 115.063 108.800 -0.002 0.000 2.329 196 G HA2 0.503 4.463 3.960 -0.000 0.000 0.309 196 G HA3 0.503 4.463 3.960 -0.000 0.000 0.309 196 G C -0.524 174.403 174.900 0.045 0.000 1.110 196 G CA -0.241 44.870 45.100 0.019 0.000 0.923 196 G HN 0.362 nan 8.290 nan 0.000 0.430 197 V N 2.965 122.901 119.914 0.037 0.000 2.532 197 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 197 V C 0.012 176.115 176.094 0.014 0.000 1.041 197 V CA -0.631 61.702 62.300 0.054 0.000 0.926 197 V CB 1.720 33.569 31.823 0.043 0.000 0.992 197 V HN 0.689 nan 8.190 nan 0.000 0.457 198 K N 3.081 123.520 120.400 0.065 0.000 2.581 198 K HA 0.636 4.956 4.320 -0.000 0.000 0.249 198 K C -1.599 175.022 176.600 0.036 0.000 0.966 198 K CA -0.526 55.730 56.287 -0.052 0.000 0.811 198 K CB 2.575 35.143 32.500 0.114 0.000 1.223 198 K HN 0.516 nan 8.250 nan 0.000 0.438 199 V N 2.271 122.061 119.914 -0.207 0.000 2.656 199 V HA 0.621 4.741 4.120 -0.000 0.000 0.307 199 V C -1.433 174.658 176.094 -0.006 0.000 1.051 199 V CA -0.534 61.808 62.300 0.070 0.000 0.893 199 V CB 1.291 33.157 31.823 0.071 0.000 0.999 199 V HN 0.746 nan 8.190 nan 0.000 0.426 200 W N 5.654 127.066 121.300 0.188 0.000 2.551 200 W HA 0.688 5.348 4.660 -0.000 0.000 0.330 200 W C -0.705 175.903 176.519 0.147 0.000 1.063 200 W CA -0.805 56.654 57.345 0.191 0.000 1.222 200 W CB 2.108 31.665 29.460 0.162 0.000 1.349 200 W HN 0.507 nan 8.180 nan 0.000 0.536 201 I N 3.853 124.624 120.570 0.335 0.000 2.468 201 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 201 I C -0.809 175.490 176.117 0.304 0.000 1.038 201 I CA -0.812 60.643 61.300 0.258 0.000 1.083 201 I CB 1.451 39.542 38.000 0.150 0.000 1.223 201 I HN 0.103 nan 8.210 nan 0.000 0.443 202 F N 7.133 127.160 119.950 0.129 0.000 2.424 202 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 202 F C 0.715 176.556 175.800 0.068 0.000 1.110 202 F CA -0.304 57.754 58.000 0.098 0.000 1.161 202 F CB 0.943 39.994 39.000 0.085 0.000 1.115 202 F HN 0.376 nan 8.300 nan 0.000 0.507 203 K N 3.430 123.636 120.400 -0.323 0.000 2.391 203 K HA 0.480 4.800 4.320 -0.000 0.000 0.197 203 K C 0.682 176.937 176.600 -0.575 0.000 1.087 203 K CA 0.328 56.399 56.287 -0.360 0.000 1.012 203 K CB 0.704 33.133 32.500 -0.118 0.000 0.925 203 K HN 0.924 nan 8.250 nan 0.000 0.547 204 G N 0.605 108.845 108.800 -0.933 0.000 2.240 204 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.199 204 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.199 204 G C -0.678 174.154 174.900 -0.113 0.000 1.342 204 G CA -0.670 44.010 45.100 -0.699 0.000 1.145 204 G HN -0.045 nan 8.290 nan 0.000 0.477 205 E N -0.064 120.115 120.200 -0.036 0.000 4.032 205 E HA 0.277 4.627 4.350 -0.000 0.000 0.574 205 E C 1.518 178.157 176.600 0.065 0.000 0.258 205 E CA -0.078 56.357 56.400 0.058 0.000 3.629 205 E CB -0.234 29.484 29.700 0.030 0.000 2.366 205 E HN 0.608 nan 8.360 nan 0.000 0.316 206 I N 0.000 120.597 120.570 0.044 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.325 61.300 0.042 0.000 1.566 206 I CB 0.000 38.019 38.000 0.031 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494