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 3ora_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 0.011 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 Q N 0.317 120.119 119.800 0.003 0.000 1.975 2 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 2 Q C 0.535 176.531 176.000 -0.007 0.000 0.990 2 Q CA 0.978 56.778 55.803 -0.005 0.000 0.845 2 Q CB -0.039 28.688 28.738 -0.018 0.000 0.913 2 Q HN 0.390 nan 8.270 nan 0.000 0.420 3 K N 1.051 121.443 120.400 -0.014 0.000 2.201 3 K HA 0.353 4.673 4.320 -0.000 0.000 0.278 3 K C -0.850 175.741 176.600 -0.016 0.000 1.027 3 K CA -0.363 55.899 56.287 -0.043 0.000 0.909 3 K CB 2.245 34.698 32.500 -0.078 0.000 1.062 3 K HN -0.081 nan 8.250 nan 0.000 0.465 4 V N 3.853 123.744 119.914 -0.038 0.000 2.732 4 V HA -0.011 4.109 4.120 -0.000 0.000 0.297 4 V C 0.076 176.171 176.094 0.001 0.000 1.060 4 V CA -0.383 61.919 62.300 0.003 0.000 1.038 4 V CB 0.815 32.635 31.823 -0.005 0.000 1.003 4 V HN 0.761 nan 8.190 nan 0.000 0.481 5 H N 8.753 127.805 119.070 -0.031 0.000 3.226 5 H HA 0.073 4.629 4.556 -0.000 0.000 0.260 5 H C -1.554 173.737 175.328 -0.063 0.000 0.967 5 H CA -0.796 55.230 56.048 -0.037 0.000 1.435 5 H CB 1.181 30.972 29.762 0.049 0.000 1.533 5 H HN 0.558 nan 8.280 nan 0.000 0.525 6 P HA -0.152 nan 4.420 nan 0.000 0.234 6 P C 0.961 178.204 177.300 -0.095 0.000 1.162 6 P CA 0.834 63.814 63.100 -0.201 0.000 0.759 6 P CB 0.357 31.938 31.700 -0.198 0.000 0.813 7 N N 0.258 118.935 118.700 -0.038 0.000 2.418 7 N HA -0.040 4.700 4.740 -0.000 0.000 0.199 7 N C 2.126 177.682 175.510 0.076 0.000 1.044 7 N CA 1.046 54.149 53.050 0.088 0.000 0.943 7 N CB -0.637 37.992 38.487 0.236 0.000 1.154 7 N HN -0.011 nan 8.380 nan 0.000 0.467 8 G N 1.800 110.718 108.800 0.195 0.000 2.507 8 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 8 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 8 G C 1.553 176.461 174.900 0.013 0.000 1.119 8 G CA 0.742 45.882 45.100 0.067 0.000 0.751 8 G HN 0.346 nan 8.290 nan 0.000 0.574 9 I N 0.487 121.072 120.570 0.025 0.000 2.202 9 I HA -0.029 4.141 4.170 -0.000 0.000 0.242 9 I C 2.159 178.255 176.117 -0.035 0.000 1.091 9 I CA 0.900 62.197 61.300 -0.005 0.000 1.368 9 I CB -0.002 37.987 38.000 -0.018 0.000 1.058 9 I HN 0.032 nan 8.210 nan 0.000 0.410 10 R N 0.177 120.645 120.500 -0.053 0.000 2.555 10 R HA 0.161 4.501 4.340 -0.000 0.000 0.272 10 R C 1.507 177.711 176.300 -0.159 0.000 1.089 10 R CA -0.046 56.009 56.100 -0.075 0.000 1.126 10 R CB -0.142 30.127 30.300 -0.050 0.000 1.250 10 R HN 0.410 nan 8.270 nan 0.000 0.551 11 L N -0.193 120.898 121.223 -0.219 0.000 1.925 11 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 11 L C 2.381 178.929 176.870 -0.536 0.000 1.091 11 L CA 1.683 56.225 54.840 -0.497 0.000 0.768 11 L CB -0.996 40.747 42.059 -0.527 0.000 0.887 11 L HN 0.343 nan 8.230 nan 0.000 0.433 12 G N 0.453 109.079 108.800 -0.290 0.000 2.581 12 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.223 12 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.223 12 G C 0.699 175.568 174.900 -0.051 0.000 1.094 12 G CA 0.616 45.685 45.100 -0.052 0.000 0.736 12 G HN 0.236 nan 8.290 nan 0.000 0.588 13 I N 0.023 120.539 120.570 -0.090 0.000 2.447 13 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 13 I C 0.456 176.537 176.117 -0.059 0.000 1.023 13 I CA -1.116 60.158 61.300 -0.043 0.000 1.083 13 I CB 1.335 39.326 38.000 -0.016 0.000 1.245 13 I HN -0.099 nan 8.210 nan 0.000 0.434 14 V N 4.469 124.361 119.914 -0.036 0.000 5.616 14 V HA -0.272 3.848 4.120 -0.000 0.000 0.301 14 V C 0.232 176.294 176.094 -0.053 0.000 0.564 14 V CA 1.097 63.381 62.300 -0.026 0.000 0.653 14 V CB -2.077 29.745 31.823 -0.001 0.000 0.372 14 V HN 1.029 nan 8.190 nan 0.000 1.029 15 K N 0.089 120.431 120.400 -0.096 0.000 2.669 15 K HA 0.372 4.692 4.320 -0.000 0.000 0.274 15 K C -2.911 173.564 176.600 -0.208 0.000 1.057 15 K CA -0.817 55.393 56.287 -0.128 0.000 1.001 15 K CB 2.485 34.904 32.500 -0.136 0.000 1.384 15 K HN 0.174 nan 8.250 nan 0.000 0.418 16 P HA 0.232 nan 4.420 nan 0.000 0.282 16 P C -0.216 177.026 177.300 -0.096 0.000 1.259 16 P CA -0.603 62.467 63.100 -0.049 0.000 0.826 16 P CB 0.699 32.420 31.700 0.035 0.000 1.064 17 W N 1.029 122.314 121.300 -0.025 0.000 1.777 17 W HA 0.125 4.785 4.660 -0.000 0.000 0.376 17 W C 1.322 177.808 176.519 -0.054 0.000 1.628 17 W CA 0.075 57.393 57.345 -0.045 0.000 1.760 17 W CB 0.015 29.425 29.460 -0.082 0.000 1.367 17 W HN 0.485 nan 8.180 nan 0.000 0.722 18 N N -1.180 117.640 118.700 0.201 0.000 2.297 18 N HA -0.009 4.731 4.740 -0.000 0.000 0.208 18 N C -0.356 175.159 175.510 0.008 0.000 1.176 18 N CA 0.072 53.170 53.050 0.080 0.000 0.882 18 N CB 0.468 38.986 38.487 0.051 0.000 1.134 18 N HN -0.030 nan 8.380 nan 0.000 0.489 19 S N 0.722 116.375 115.700 -0.079 0.000 2.468 19 S HA 0.102 4.572 4.470 -0.000 0.000 0.190 19 S C 0.087 174.314 174.600 -0.622 0.000 1.445 19 S CA -0.249 57.712 58.200 -0.398 0.000 1.084 19 S CB 1.025 63.892 63.200 -0.555 0.000 1.175 19 S HN 0.047 nan 8.310 nan 0.000 0.484 20 T N 4.517 118.883 114.554 -0.313 0.000 3.285 20 T HA 0.269 4.619 4.350 -0.000 0.000 0.232 20 T C -0.017 174.618 174.700 -0.108 0.000 0.973 20 T CA -0.672 61.292 62.100 -0.227 0.000 1.023 20 T CB -0.402 68.461 68.868 -0.008 0.000 1.158 20 T HN 0.704 nan 8.240 nan 0.000 0.590 21 W N 1.066 122.356 121.300 -0.017 0.000 2.869 21 W HA 0.714 5.374 4.660 -0.000 0.000 0.345 21 W C -1.392 175.192 176.519 0.110 0.000 1.191 21 W CA -1.757 55.602 57.345 0.023 0.000 1.104 21 W CB 0.627 30.072 29.460 -0.025 0.000 1.471 21 W HN 0.135 nan 8.180 nan 0.000 0.612 22 F N 1.509 121.778 119.950 0.532 0.000 2.520 22 F HA 0.742 5.269 4.527 -0.000 0.000 0.322 22 F C -0.881 175.152 175.800 0.388 0.000 1.103 22 F CA -1.351 56.908 58.000 0.431 0.000 0.926 22 F CB 1.414 40.527 39.000 0.189 0.000 1.154 22 F HN 0.615 nan 8.300 nan 0.000 0.453 23 A N 5.200 127.729 122.820 -0.485 0.000 2.610 23 A HA 0.493 4.813 4.320 -0.000 0.000 0.291 23 A C -1.120 176.202 177.584 -0.438 0.000 1.086 23 A CA -0.967 50.707 52.037 -0.605 0.000 0.677 23 A CB 1.131 19.990 19.000 -0.235 0.000 1.278 23 A HN 0.774 nan 8.150 nan 0.000 0.414 24 N N -0.214 118.299 118.700 -0.311 0.000 2.241 24 N HA 0.195 4.935 4.740 -0.000 0.000 0.255 24 N C 0.584 176.089 175.510 -0.008 0.000 1.265 24 N CA 0.962 53.946 53.050 -0.110 0.000 0.906 24 N CB -0.096 38.349 38.487 -0.070 0.000 1.187 24 N HN 0.619 nan 8.380 nan 0.000 0.409 25 T N 0.795 115.347 114.554 -0.004 0.000 3.026 25 T HA 0.148 4.498 4.350 -0.000 0.000 0.245 25 T C 1.591 176.325 174.700 0.056 0.000 1.004 25 T CA 0.257 62.364 62.100 0.012 0.000 1.069 25 T CB 0.401 69.260 68.868 -0.015 0.000 1.005 25 T HN 0.172 nan 8.240 nan 0.000 0.472 26 K N 1.812 122.227 120.400 0.024 0.000 2.228 26 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 26 K C 1.766 178.372 176.600 0.010 0.000 1.051 26 K CA 0.936 57.231 56.287 0.013 0.000 0.960 26 K CB 0.082 32.578 32.500 -0.007 0.000 0.743 26 K HN 0.518 nan 8.250 nan 0.000 0.458 27 E N -0.738 119.463 120.200 0.002 0.000 2.562 27 E HA 0.020 4.370 4.350 -0.000 0.000 0.214 27 E C 1.469 178.046 176.600 -0.039 0.000 0.979 27 E CA -0.240 56.131 56.400 -0.048 0.000 1.002 27 E CB -0.513 29.114 29.700 -0.121 0.000 1.048 27 E HN 0.075 nan 8.360 nan 0.000 0.488 28 F N 2.794 122.696 119.950 -0.081 0.000 2.216 28 F HA -0.012 4.515 4.527 -0.000 0.000 0.300 28 F C 2.335 178.164 175.800 0.049 0.000 1.085 28 F CA 1.477 59.475 58.000 -0.003 0.000 1.326 28 F CB 0.015 39.055 39.000 0.067 0.000 1.027 28 F HN 0.135 nan 8.300 nan 0.000 0.497 29 A N -0.242 122.688 122.820 0.183 0.000 1.933 29 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 29 A C 1.729 179.328 177.584 0.026 0.000 1.175 29 A CA 2.254 54.361 52.037 0.117 0.000 0.628 29 A CB -0.873 18.184 19.000 0.095 0.000 0.814 29 A HN 0.450 nan 8.150 nan 0.000 0.444 30 D N -0.616 119.761 120.400 -0.039 0.000 2.149 30 D HA -0.039 4.601 4.640 -0.000 0.000 0.206 30 D C 1.521 177.722 176.300 -0.165 0.000 0.967 30 D CA 1.003 54.953 54.000 -0.083 0.000 0.848 30 D CB -0.344 40.400 40.800 -0.095 0.000 0.998 30 D HN 0.553 nan 8.370 nan 0.000 0.474 31 N N 0.127 118.639 118.700 -0.312 0.000 2.635 31 N HA -0.048 4.692 4.740 -0.000 0.000 0.191 31 N C 1.207 176.515 175.510 -0.338 0.000 1.155 31 N CA 0.056 52.779 53.050 -0.545 0.000 0.927 31 N CB 0.243 38.065 38.487 -1.109 0.000 0.976 31 N HN 0.172 nan 8.380 nan 0.000 0.448 32 L N -0.073 121.067 121.223 -0.138 0.000 2.187 32 L HA -0.042 4.298 4.340 -0.000 0.000 0.197 32 L C 1.984 178.944 176.870 0.151 0.000 1.090 32 L CA 0.704 55.582 54.840 0.064 0.000 0.781 32 L CB -0.369 41.797 42.059 0.177 0.000 0.956 32 L HN 0.050 nan 8.230 nan 0.000 0.463 33 D N 0.138 120.626 120.400 0.147 0.000 2.126 33 D HA -0.226 4.414 4.640 -0.000 0.000 0.190 33 D C 2.310 178.664 176.300 0.090 0.000 1.001 33 D CA 1.950 56.045 54.000 0.159 0.000 0.841 33 D CB 0.051 40.892 40.800 0.068 0.000 0.949 33 D HN 0.245 nan 8.370 nan 0.000 0.446 34 S N -0.310 115.381 115.700 -0.014 0.000 2.400 34 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 34 S C 1.700 176.258 174.600 -0.070 0.000 1.025 34 S CA 1.786 59.953 58.200 -0.057 0.000 0.993 34 S CB -0.281 62.854 63.200 -0.110 0.000 0.808 34 S HN 0.112 nan 8.310 nan 0.000 0.478 35 D N -0.595 119.729 120.400 -0.127 0.000 2.312 35 D HA 0.132 4.772 4.640 -0.000 0.000 0.211 35 D C 0.767 176.844 176.300 -0.372 0.000 0.964 35 D CA 0.759 54.615 54.000 -0.241 0.000 0.877 35 D CB -0.049 40.587 40.800 -0.275 0.000 0.924 35 D HN 0.545 nan 8.370 nan 0.000 0.515 36 F N -0.488 119.485 119.950 0.039 0.000 2.720 36 F HA 0.244 4.771 4.527 -0.000 0.000 0.301 36 F C 2.018 177.832 175.800 0.024 0.000 1.103 36 F CA -0.109 57.913 58.000 0.036 0.000 1.291 36 F CB 0.346 39.364 39.000 0.030 0.000 1.086 36 F HN -0.241 nan 8.300 nan 0.000 0.592 37 K N 0.599 121.079 120.400 0.133 0.000 2.076 37 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 37 K C 2.385 179.007 176.600 0.038 0.000 1.051 37 K CA 1.518 57.835 56.287 0.050 0.000 0.949 37 K CB -0.903 31.586 32.500 -0.020 0.000 0.726 37 K HN 0.291 nan 8.250 nan 0.000 0.443 38 V N -0.251 119.684 119.914 0.036 0.000 2.759 38 V HA -0.123 3.997 4.120 -0.000 0.000 0.256 38 V C 2.030 178.201 176.094 0.130 0.000 1.080 38 V CA 1.253 63.602 62.300 0.081 0.000 1.101 38 V CB -0.376 31.473 31.823 0.044 0.000 0.698 38 V HN 0.150 nan 8.190 nan 0.000 0.477 39 R N -0.229 120.338 120.500 0.113 0.000 2.100 39 R HA -0.004 4.336 4.340 -0.000 0.000 0.220 39 R C 2.367 178.762 176.300 0.159 0.000 1.091 39 R CA 1.226 57.405 56.100 0.132 0.000 0.986 39 R CB -0.350 30.039 30.300 0.148 0.000 0.888 39 R HN 0.524 nan 8.270 nan 0.000 0.444 40 Q N -0.269 119.633 119.800 0.170 0.000 2.508 40 Q HA -0.108 4.232 4.340 -0.000 0.000 0.214 40 Q C 0.724 176.868 176.000 0.240 0.000 0.979 40 Q CA 1.369 57.269 55.803 0.163 0.000 0.911 40 Q CB -0.003 28.809 28.738 0.123 0.000 0.969 40 Q HN 0.492 nan 8.270 nan 0.000 0.504 41 Y N -2.298 118.027 120.300 0.042 0.000 2.583 41 Y HA -0.023 4.527 4.550 -0.000 0.000 0.270 41 Y C 1.468 177.383 175.900 0.026 0.000 1.113 41 Y CA -0.322 57.796 58.100 0.029 0.000 1.307 41 Y CB 0.288 38.761 38.460 0.022 0.000 1.369 41 Y HN 0.016 nan 8.280 nan 0.000 0.506 42 L N 0.665 121.977 121.223 0.147 0.000 1.997 42 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 42 L C 2.561 179.438 176.870 0.012 0.000 1.074 42 L CA 2.870 57.737 54.840 0.045 0.000 0.763 42 L CB -1.839 40.259 42.059 0.065 0.000 0.890 42 L HN 0.464 nan 8.230 nan 0.000 0.434 43 T N -2.730 111.847 114.554 0.039 0.000 2.684 43 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 43 T C 1.961 176.663 174.700 0.003 0.000 1.036 43 T CA 1.205 63.319 62.100 0.024 0.000 1.148 43 T CB -0.284 68.606 68.868 0.038 0.000 0.863 43 T HN 0.166 nan 8.240 nan 0.000 0.436 44 K N 1.246 121.652 120.400 0.010 0.000 2.001 44 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 44 K C 2.431 178.994 176.600 -0.062 0.000 1.050 44 K CA 2.025 58.306 56.287 -0.010 0.000 0.934 44 K CB -0.306 32.203 32.500 0.016 0.000 0.718 44 K HN 0.556 nan 8.250 nan 0.000 0.443 45 E N 0.139 120.259 120.200 -0.132 0.000 2.047 45 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 45 E C 1.481 178.027 176.600 -0.089 0.000 0.987 45 E CA 0.892 57.197 56.400 -0.158 0.000 0.799 45 E CB 0.047 29.586 29.700 -0.269 0.000 0.752 45 E HN 0.258 nan 8.360 nan 0.000 0.449 46 L N 0.769 121.954 121.223 -0.064 0.000 2.851 46 L HA 0.198 4.538 4.340 -0.000 0.000 0.237 46 L C 1.537 178.393 176.870 -0.024 0.000 1.257 46 L CA -0.591 54.227 54.840 -0.038 0.000 1.061 46 L CB 0.022 42.066 42.059 -0.025 0.000 1.372 46 L HN 0.111 nan 8.230 nan 0.000 0.493 47 A N 0.929 123.734 122.820 -0.025 0.000 1.836 47 A HA -0.272 4.048 4.320 -0.000 0.000 0.215 47 A C 2.282 179.857 177.584 -0.016 0.000 1.214 47 A CA 2.027 54.054 52.037 -0.017 0.000 0.636 47 A CB -0.454 18.537 19.000 -0.015 0.000 0.847 47 A HN 0.452 nan 8.150 nan 0.000 0.451 48 K N -0.192 120.198 120.400 -0.017 0.000 2.242 48 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 48 K C 1.805 178.397 176.600 -0.014 0.000 1.045 48 K CA 1.478 57.757 56.287 -0.015 0.000 0.930 48 K CB -0.362 32.129 32.500 -0.015 0.000 0.726 48 K HN 0.434 nan 8.250 nan 0.000 0.462 49 A N 0.399 123.211 122.820 -0.014 0.000 2.216 49 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 49 A C 0.356 177.935 177.584 -0.007 0.000 1.160 49 A CA 0.970 53.000 52.037 -0.012 0.000 0.725 49 A CB -0.134 18.858 19.000 -0.013 0.000 0.784 49 A HN 0.345 nan 8.150 nan 0.000 0.472 50 S N -1.516 114.179 115.700 -0.008 0.000 3.829 50 S HA -0.124 4.346 4.470 -0.000 0.000 0.461 50 S C -0.239 174.362 174.600 0.003 0.000 0.849 50 S CA 0.440 58.637 58.200 -0.005 0.000 1.323 50 S CB -2.082 61.115 63.200 -0.005 0.000 0.872 50 S HN 1.373 nan 8.310 nan 0.000 0.613 51 V N 2.376 122.292 119.914 0.004 0.000 2.488 51 V HA 0.586 4.706 4.120 -0.000 0.000 0.277 51 V C 0.912 177.017 176.094 0.018 0.000 1.046 51 V CA 0.648 62.958 62.300 0.017 0.000 0.986 51 V CB 1.720 33.553 31.823 0.017 0.000 0.989 51 V HN 0.737 nan 8.190 nan 0.000 0.475 52 S N 5.885 121.608 115.700 0.038 0.000 3.161 52 S HA 0.432 4.902 4.470 -0.000 0.000 0.214 52 S C 0.327 174.942 174.600 0.024 0.000 1.105 52 S CA -0.211 58.004 58.200 0.025 0.000 1.369 52 S CB 0.146 63.368 63.200 0.037 0.000 0.959 52 S HN 0.995 nan 8.310 nan 0.000 0.572 53 R N 0.951 121.447 120.500 -0.008 0.000 2.801 53 R HA 0.464 4.804 4.340 -0.000 0.000 0.273 53 R C -0.488 175.856 176.300 0.072 0.000 1.080 53 R CA -0.053 56.023 56.100 -0.040 0.000 1.197 53 R CB 0.129 30.308 30.300 -0.202 0.000 1.109 53 R HN 0.587 nan 8.270 nan 0.000 0.535 54 I N 1.970 122.586 120.570 0.077 0.000 2.642 54 I HA 0.176 4.346 4.170 -0.000 0.000 0.273 54 I C -0.898 175.284 176.117 0.107 0.000 1.208 54 I CA -0.953 60.424 61.300 0.127 0.000 1.037 54 I CB 1.275 39.326 38.000 0.085 0.000 1.253 54 I HN 0.616 nan 8.210 nan 0.000 0.504 55 V N 5.233 125.244 119.914 0.161 0.000 3.489 55 V HA 0.547 4.667 4.120 -0.000 0.000 0.297 55 V C 0.298 176.451 176.094 0.099 0.000 1.071 55 V CA -0.354 62.018 62.300 0.120 0.000 1.074 55 V CB 1.394 33.314 31.823 0.162 0.000 1.188 55 V HN 0.559 nan 8.190 nan 0.000 0.458 56 I N 0.167 120.799 120.570 0.103 0.000 2.753 56 I HA 0.401 4.570 4.170 -0.000 0.000 0.291 56 I C -1.368 174.876 176.117 0.212 0.000 1.425 56 I CA -0.311 61.069 61.300 0.134 0.000 1.039 56 I CB 2.429 40.514 38.000 0.142 0.000 1.349 56 I HN 0.816 nan 8.210 nan 0.000 0.430 57 E N 5.870 126.181 120.200 0.185 0.000 2.302 57 E HA 0.355 4.704 4.350 -0.000 0.000 0.263 57 E C -1.233 175.441 176.600 0.125 0.000 0.897 57 E CA -0.877 55.651 56.400 0.213 0.000 0.809 57 E CB 1.903 31.689 29.700 0.144 0.000 1.270 57 E HN 0.492 nan 8.360 nan 0.000 0.410 58 R N 2.491 123.044 120.500 0.088 0.000 2.346 58 R HA 0.346 4.686 4.340 -0.000 0.000 0.309 58 R C -2.207 174.081 176.300 -0.020 0.000 1.119 58 R CA -1.447 54.623 56.100 -0.050 0.000 1.112 58 R CB 0.354 30.512 30.300 -0.237 0.000 1.132 58 R HN 0.229 nan 8.270 nan 0.000 0.538 59 P HA -0.073 nan 4.420 nan 0.000 0.298 59 P C -0.035 177.265 177.300 0.001 0.000 1.404 59 P CA -0.083 63.039 63.100 0.035 0.000 0.795 59 P CB 0.086 31.809 31.700 0.038 0.000 1.842 60 A N 0.271 123.094 122.820 0.005 0.000 2.897 60 A HA 0.057 4.377 4.320 -0.000 0.000 0.287 60 A C 0.498 178.063 177.584 -0.031 0.000 1.748 60 A CA -0.006 52.026 52.037 -0.009 0.000 1.397 60 A CB -1.398 17.603 19.000 0.002 0.000 1.049 60 A HN 0.338 nan 8.150 nan 0.000 0.592 61 K N 0.202 120.567 120.400 -0.058 0.000 3.177 61 K HA -0.165 4.155 4.320 -0.000 0.000 0.266 61 K C 0.336 176.900 176.600 -0.060 0.000 0.937 61 K CA 1.221 57.464 56.287 -0.074 0.000 0.702 61 K CB -1.534 30.929 32.500 -0.063 0.000 1.365 61 K HN 0.799 nan 8.250 nan 0.000 0.466 62 S N -0.353 115.312 115.700 -0.057 0.000 2.921 62 S HA 0.877 5.347 4.470 -0.000 0.000 0.315 62 S C -0.949 173.619 174.600 -0.053 0.000 1.087 62 S CA -0.682 57.492 58.200 -0.042 0.000 0.877 62 S CB 1.741 64.930 63.200 -0.020 0.000 1.340 62 S HN 0.369 nan 8.310 nan 0.000 0.622 63 I N 1.316 121.868 120.570 -0.030 0.000 2.750 63 I HA 0.329 4.499 4.170 -0.000 0.000 0.283 63 I C 0.261 176.380 176.117 0.003 0.000 1.464 63 I CA -0.433 60.853 61.300 -0.022 0.000 1.093 63 I CB 1.059 39.032 38.000 -0.045 0.000 1.417 63 I HN 0.712 nan 8.210 nan 0.000 0.424 64 R N 4.011 124.525 120.500 0.024 0.000 2.048 64 R HA 0.220 4.560 4.340 -0.000 0.000 0.224 64 R C 0.156 176.473 176.300 0.027 0.000 1.163 64 R CA 1.028 57.144 56.100 0.026 0.000 0.956 64 R CB -0.010 30.312 30.300 0.037 0.000 0.849 64 R HN 0.540 nan 8.270 nan 0.000 0.435 65 V N 2.536 122.476 119.914 0.044 0.000 5.198 65 V HA -0.186 3.934 4.120 -0.000 0.000 0.348 65 V C -0.519 175.593 176.094 0.030 0.000 0.661 65 V CA 0.768 63.094 62.300 0.044 0.000 1.358 65 V CB -1.666 30.179 31.823 0.036 0.000 1.628 65 V HN 0.432 nan 8.190 nan 0.000 0.466 66 T N 6.063 120.636 114.554 0.032 0.000 2.856 66 T HA 0.586 4.936 4.350 -0.000 0.000 0.292 66 T C 0.348 175.039 174.700 -0.014 0.000 0.980 66 T CA -0.373 61.712 62.100 -0.026 0.000 1.091 66 T CB 1.328 70.152 68.868 -0.074 0.000 0.936 66 T HN 0.450 nan 8.240 nan 0.000 0.503 67 I N 4.196 124.729 120.570 -0.063 0.000 2.503 67 I HA 0.145 4.315 4.170 -0.000 0.000 0.277 67 I C 0.533 176.631 176.117 -0.031 0.000 1.078 67 I CA -0.576 60.723 61.300 -0.001 0.000 1.184 67 I CB -0.032 37.971 38.000 0.005 0.000 1.353 67 I HN 0.625 nan 8.210 nan 0.000 0.490 68 H N 3.745 122.821 119.070 0.010 0.000 3.145 68 H HA 0.098 4.654 4.556 -0.000 0.000 0.288 68 H C 0.468 175.796 175.328 0.001 0.000 0.969 68 H CA 0.654 56.705 56.048 0.006 0.000 1.444 68 H CB 0.830 30.596 29.762 0.007 0.000 1.500 68 H HN 0.435 nan 8.280 nan 0.000 0.552 69 T N 0.773 115.372 114.554 0.075 0.000 2.894 69 T HA 0.449 4.799 4.350 -0.000 0.000 0.309 69 T C 0.743 175.458 174.700 0.027 0.000 1.208 69 T CA -0.024 62.102 62.100 0.042 0.000 1.016 69 T CB 1.418 70.298 68.868 0.019 0.000 1.192 69 T HN 0.556 nan 8.240 nan 0.000 0.491 70 A N 3.161 125.992 122.820 0.018 0.000 2.016 70 A HA 0.302 4.622 4.320 -0.000 0.000 0.217 70 A C 1.037 178.623 177.584 0.004 0.000 1.162 70 A CA 0.556 52.599 52.037 0.011 0.000 0.662 70 A CB -0.040 18.964 19.000 0.006 0.000 0.812 70 A HN 0.722 nan 8.150 nan 0.000 0.450 71 R N -0.124 120.376 120.500 0.001 0.000 2.443 71 R HA 0.247 4.587 4.340 -0.000 0.000 0.287 71 R C -2.402 173.894 176.300 -0.006 0.000 1.425 71 R CA -1.523 54.575 56.100 -0.003 0.000 1.300 71 R CB 1.330 31.627 30.300 -0.005 0.000 1.129 71 R HN 0.188 nan 8.270 nan 0.000 0.577 72 P HA -0.038 nan 4.420 nan 0.000 0.236 72 P C 1.085 178.379 177.300 -0.011 0.000 1.177 72 P CA 0.706 63.800 63.100 -0.011 0.000 0.773 72 P CB 0.473 32.165 31.700 -0.013 0.000 0.878 73 G N 0.473 109.268 108.800 -0.009 0.000 2.448 73 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 73 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 73 G C 1.335 176.229 174.900 -0.010 0.000 1.135 73 G CA 0.014 45.109 45.100 -0.009 0.000 0.784 73 G HN 0.323 nan 8.290 nan 0.000 0.543 74 I N 0.579 121.143 120.570 -0.010 0.000 3.875 74 I HA 0.201 4.371 4.170 -0.000 0.000 0.329 74 I C 1.537 177.645 176.117 -0.014 0.000 1.295 74 I CA -0.025 61.268 61.300 -0.012 0.000 1.129 74 I CB 0.435 38.428 38.000 -0.012 0.000 1.008 74 I HN 0.010 nan 8.210 nan 0.000 0.413 75 V N 0.602 120.508 119.914 -0.014 0.000 2.788 75 V HA 0.030 4.150 4.120 -0.000 0.000 0.241 75 V C 1.804 177.889 176.094 -0.015 0.000 1.083 75 V CA 1.073 63.364 62.300 -0.015 0.000 1.103 75 V CB 0.614 32.428 31.823 -0.014 0.000 0.800 75 V HN 0.231 nan 8.190 nan 0.000 0.476 76 I N -0.776 119.786 120.570 -0.014 0.000 3.025 76 I HA 0.379 4.549 4.170 -0.000 0.000 0.236 76 I C 2.167 178.277 176.117 -0.011 0.000 1.063 76 I CA 1.091 62.384 61.300 -0.012 0.000 1.476 76 I CB -0.912 37.081 38.000 -0.012 0.000 1.331 76 I HN 0.375 nan 8.210 nan 0.000 0.457 77 G N 1.726 110.519 108.800 -0.010 0.000 3.024 77 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.339 77 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.339 77 G C 0.789 175.684 174.900 -0.008 0.000 1.200 77 G CA 0.739 45.834 45.100 -0.009 0.000 0.968 77 G HN 0.429 nan 8.290 nan 0.000 0.593 78 K N 1.602 121.997 120.400 -0.008 0.000 2.146 78 K HA 0.218 4.538 4.320 -0.000 0.000 0.220 78 K C 0.388 176.984 176.600 -0.007 0.000 1.227 78 K CA 0.598 56.881 56.287 -0.007 0.000 1.185 78 K CB -0.458 32.037 32.500 -0.008 0.000 1.333 78 K HN 0.330 nan 8.250 nan 0.000 0.242 79 K N 1.261 121.657 120.400 -0.007 0.000 3.010 79 K HA -0.246 4.074 4.320 -0.000 0.000 0.255 79 K C 0.658 177.255 176.600 -0.006 0.000 0.929 79 K CA 1.165 57.448 56.287 -0.006 0.000 0.687 79 K CB -1.800 30.697 32.500 -0.005 0.000 1.304 79 K HN 0.981 nan 8.250 nan 0.000 0.479 80 G N -1.183 107.613 108.800 -0.007 0.000 2.175 80 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.244 80 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.244 80 G C 0.733 175.628 174.900 -0.007 0.000 0.982 80 G CA 0.382 45.478 45.100 -0.007 0.000 0.641 80 G HN 0.367 nan 8.290 nan 0.000 0.527 81 E N 1.079 121.275 120.200 -0.007 0.000 2.085 81 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 81 E C 1.684 178.278 176.600 -0.009 0.000 0.994 81 E CA 1.931 58.327 56.400 -0.007 0.000 0.801 81 E CB -0.239 29.457 29.700 -0.007 0.000 0.743 81 E HN 0.556 nan 8.360 nan 0.000 0.453 82 D N -0.441 119.953 120.400 -0.011 0.000 2.347 82 D HA -0.098 4.542 4.640 -0.000 0.000 0.215 82 D C 1.710 178.001 176.300 -0.016 0.000 0.976 82 D CA 0.855 54.846 54.000 -0.015 0.000 0.884 82 D CB 0.216 41.006 40.800 -0.016 0.000 0.915 82 D HN 0.237 nan 8.370 nan 0.000 0.526 83 V N -1.693 118.213 119.914 -0.012 0.000 3.608 83 V HA 0.116 4.236 4.120 -0.000 0.000 0.269 83 V C 1.671 177.761 176.094 -0.007 0.000 1.245 83 V CA 0.602 62.895 62.300 -0.011 0.000 1.138 83 V CB 0.342 32.160 31.823 -0.010 0.000 0.841 83 V HN -0.040 nan 8.190 nan 0.000 0.451 84 E N 1.060 121.257 120.200 -0.006 0.000 2.190 84 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 84 E C 1.553 178.153 176.600 0.000 0.000 0.978 84 E CA 0.450 56.849 56.400 -0.001 0.000 0.839 84 E CB -0.007 29.692 29.700 -0.001 0.000 0.787 84 E HN 0.493 nan 8.360 nan 0.000 0.473 85 K N 0.691 121.086 120.400 -0.008 0.000 2.633 85 K HA -0.039 4.281 4.320 -0.000 0.000 0.193 85 K C 1.486 178.075 176.600 -0.018 0.000 1.033 85 K CA 0.463 56.742 56.287 -0.015 0.000 0.980 85 K CB 0.122 32.604 32.500 -0.030 0.000 0.800 85 K HN 0.301 nan 8.250 nan 0.000 0.493 86 L N -2.172 119.048 121.223 -0.004 0.000 3.066 86 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 86 L C 2.040 178.923 176.870 0.022 0.000 1.101 86 L CA -0.304 54.539 54.840 0.005 0.000 1.022 86 L CB -0.061 41.993 42.059 -0.008 0.000 1.600 86 L HN -0.092 nan 8.230 nan 0.000 0.559 87 R N 1.179 121.687 120.500 0.014 0.000 2.151 87 R HA -0.134 4.206 4.340 -0.000 0.000 0.220 87 R C 2.172 178.484 176.300 0.021 0.000 1.120 87 R CA 1.589 57.697 56.100 0.014 0.000 0.882 87 R CB -0.279 30.025 30.300 0.007 0.000 0.806 87 R HN 0.020 nan 8.270 nan 0.000 0.440 88 K N 1.083 121.495 120.400 0.020 0.000 2.097 88 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 88 K C 2.000 178.625 176.600 0.041 0.000 1.049 88 K CA 1.184 57.485 56.287 0.022 0.000 0.933 88 K CB -0.210 32.300 32.500 0.017 0.000 0.717 88 K HN 0.061 nan 8.250 nan 0.000 0.442 89 V N 1.393 121.342 119.914 0.059 0.000 2.324 89 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 89 V C 2.286 178.469 176.094 0.148 0.000 1.060 89 V CA 2.040 64.410 62.300 0.116 0.000 1.042 89 V CB -0.346 31.547 31.823 0.116 0.000 0.650 89 V HN 0.418 nan 8.190 nan 0.000 0.450 90 V N -2.459 117.522 119.914 0.112 0.000 3.621 90 V HA 0.482 4.602 4.120 -0.000 0.000 0.285 90 V C 1.714 177.829 176.094 0.035 0.000 1.346 90 V CA 0.931 63.286 62.300 0.092 0.000 1.104 90 V CB 0.030 31.913 31.823 0.099 0.000 0.913 90 V HN 0.307 nan 8.190 nan 0.000 0.432 91 A N -0.345 122.491 122.820 0.027 0.000 2.275 91 A HA 0.225 4.545 4.320 -0.000 0.000 0.212 91 A C 1.511 179.093 177.584 -0.004 0.000 1.201 91 A CA 1.061 53.101 52.037 0.006 0.000 0.843 91 A CB -0.164 18.839 19.000 0.006 0.000 0.873 91 A HN 0.580 nan 8.150 nan 0.000 0.492 92 D N -1.169 119.231 120.400 -0.001 0.000 2.929 92 D HA 0.046 4.686 4.640 -0.000 0.000 0.291 92 D C 1.324 177.603 176.300 -0.034 0.000 1.086 92 D CA 0.171 54.163 54.000 -0.013 0.000 0.971 92 D CB 0.045 40.844 40.800 -0.002 0.000 1.275 92 D HN 0.150 nan 8.370 nan 0.000 0.469 93 I N 0.619 121.162 120.570 -0.046 0.000 3.241 93 I HA 0.147 4.317 4.170 -0.000 0.000 0.280 93 I C 1.382 177.453 176.117 -0.078 0.000 1.320 93 I CA 0.598 61.845 61.300 -0.087 0.000 1.413 93 I CB -0.367 37.530 38.000 -0.171 0.000 1.060 93 I HN 0.054 nan 8.210 nan 0.000 0.500 94 A N -0.599 122.186 122.820 -0.057 0.000 2.220 94 A HA 0.540 4.860 4.320 -0.000 0.000 0.211 94 A C 2.061 179.601 177.584 -0.073 0.000 1.176 94 A CA 0.594 52.592 52.037 -0.065 0.000 0.834 94 A CB -0.484 18.485 19.000 -0.051 0.000 0.868 94 A HN 0.650 nan 8.150 nan 0.000 0.488 95 G N -1.070 107.693 108.800 -0.061 0.000 2.498 95 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.229 95 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.229 95 G C 0.685 175.552 174.900 -0.055 0.000 1.156 95 G CA 0.855 45.919 45.100 -0.060 0.000 0.680 95 G HN 1.814 nan 8.290 nan 0.000 0.512 96 V N -1.898 117.981 119.914 -0.060 0.000 3.103 96 V HA 0.891 5.011 4.120 -0.000 0.000 0.318 96 V C -2.357 173.713 176.094 -0.040 0.000 1.114 96 V CA -2.394 59.874 62.300 -0.053 0.000 1.020 96 V CB 1.426 33.208 31.823 -0.068 0.000 1.085 96 V HN 0.111 nan 8.190 nan 0.000 0.446 97 P HA 0.308 nan 4.420 nan 0.000 0.264 97 P C -0.666 176.621 177.300 -0.021 0.000 1.183 97 P CA 0.661 63.748 63.100 -0.022 0.000 0.763 97 P CB 0.321 32.009 31.700 -0.019 0.000 0.807 98 A N 3.234 126.046 122.820 -0.013 0.000 2.287 98 A HA 0.324 4.644 4.320 -0.000 0.000 0.317 98 A C 0.113 177.696 177.584 -0.003 0.000 1.220 98 A CA -0.430 51.602 52.037 -0.008 0.000 0.835 98 A CB 0.585 19.584 19.000 -0.002 0.000 1.180 98 A HN 0.539 nan 8.150 nan 0.000 0.500 99 Q N 3.148 122.948 119.800 -0.001 0.000 2.936 99 Q HA 0.273 4.613 4.340 -0.000 0.000 0.383 99 Q C -0.074 175.928 176.000 0.003 0.000 1.167 99 Q CA -0.665 55.139 55.803 0.001 0.000 1.038 99 Q CB -0.316 28.424 28.738 0.003 0.000 1.409 99 Q HN 0.812 nan 8.270 nan 0.000 0.448 100 I N 1.662 122.234 120.570 0.003 0.000 3.299 100 I HA -0.272 3.898 4.170 -0.000 0.000 0.351 100 I C -1.089 175.025 176.117 -0.004 0.000 1.161 100 I CA 1.352 62.653 61.300 0.002 0.000 1.513 100 I CB 0.173 38.174 38.000 0.001 0.000 1.264 100 I HN 0.498 nan 8.210 nan 0.000 0.505 101 N N 6.675 125.370 118.700 -0.009 0.000 2.610 101 N HA 0.694 5.434 4.740 -0.000 0.000 0.264 101 N C -1.237 174.250 175.510 -0.039 0.000 1.348 101 N CA -0.286 52.750 53.050 -0.022 0.000 0.819 101 N CB 1.910 40.383 38.487 -0.022 0.000 1.521 101 N HN 0.666 nan 8.380 nan 0.000 0.497 102 I N -2.321 118.214 120.570 -0.058 0.000 2.827 102 I HA 0.916 5.086 4.170 -0.000 0.000 0.298 102 I C -1.385 174.659 176.117 -0.122 0.000 1.235 102 I CA -0.888 60.361 61.300 -0.085 0.000 1.021 102 I CB 2.204 40.172 38.000 -0.052 0.000 1.259 102 I HN 0.485 nan 8.210 nan 0.000 0.427 103 A N 4.094 126.792 122.820 -0.202 0.000 2.386 103 A HA 0.658 4.978 4.320 -0.000 0.000 0.311 103 A C -0.848 176.665 177.584 -0.118 0.000 1.068 103 A CA -0.600 51.309 52.037 -0.213 0.000 0.743 103 A CB 1.664 20.415 19.000 -0.414 0.000 1.258 103 A HN 0.892 nan 8.150 nan 0.000 0.429 104 E N 1.117 121.286 120.200 -0.051 0.000 2.277 104 E HA 0.530 4.880 4.350 -0.000 0.000 0.274 104 E C -1.319 175.297 176.600 0.027 0.000 1.022 104 E CA -0.490 55.904 56.400 -0.009 0.000 0.853 104 E CB 1.263 30.958 29.700 -0.008 0.000 1.086 104 E HN 0.356 nan 8.360 nan 0.000 0.397 105 V N 5.933 125.867 119.914 0.033 0.000 2.293 105 V HA 0.228 4.348 4.120 -0.000 0.000 0.275 105 V C 0.145 176.252 176.094 0.022 0.000 1.021 105 V CA -0.865 61.460 62.300 0.042 0.000 0.815 105 V CB 0.483 32.333 31.823 0.045 0.000 1.025 105 V HN 0.610 nan 8.190 nan 0.000 0.448 106 R N 4.491 125.003 120.500 0.019 0.000 2.438 106 R HA 0.283 4.623 4.340 -0.000 0.000 0.287 106 R C -0.204 176.100 176.300 0.006 0.000 1.077 106 R CA -0.381 55.724 56.100 0.009 0.000 1.034 106 R CB -0.146 30.158 30.300 0.007 0.000 0.993 106 R HN 0.746 nan 8.270 nan 0.000 0.459 107 K N 2.224 122.625 120.400 0.002 0.000 5.393 107 K HA -0.105 4.215 4.320 -0.000 0.000 0.381 107 K C -2.023 174.576 176.600 -0.001 0.000 1.015 107 K CA 0.485 56.771 56.287 -0.002 0.000 1.190 107 K CB -0.691 31.806 32.500 -0.004 0.000 1.752 107 K HN 0.579 nan 8.250 nan 0.000 0.409 108 P HA -0.137 nan 4.420 nan 0.000 0.220 108 P C 0.787 178.084 177.300 -0.005 0.000 1.152 108 P CA 1.108 64.207 63.100 -0.002 0.000 0.812 108 P CB 0.311 32.009 31.700 -0.002 0.000 0.792 109 E N -0.442 119.754 120.200 -0.005 0.000 2.505 109 E HA 0.004 4.354 4.350 -0.000 0.000 0.197 109 E C 1.431 178.029 176.600 -0.002 0.000 1.111 109 E CA 0.149 56.545 56.400 -0.005 0.000 0.887 109 E CB -1.052 28.644 29.700 -0.006 0.000 0.913 109 E HN 0.220 nan 8.360 nan 0.000 0.517 110 L N -0.926 120.295 121.223 -0.003 0.000 2.817 110 L HA 0.247 4.587 4.340 -0.000 0.000 0.248 110 L C 0.050 176.917 176.870 -0.004 0.000 1.133 110 L CA -0.072 54.767 54.840 -0.002 0.000 0.935 110 L CB 0.630 42.685 42.059 -0.007 0.000 1.266 110 L HN -0.124 nan 8.230 nan 0.000 0.535 111 D N 0.502 120.897 120.400 -0.009 0.000 2.295 111 D HA 0.199 4.839 4.640 -0.000 0.000 0.248 111 D C 1.119 177.400 176.300 -0.030 0.000 1.154 111 D CA 0.649 54.638 54.000 -0.018 0.000 0.857 111 D CB 2.118 42.909 40.800 -0.016 0.000 1.117 111 D HN 0.295 nan 8.370 nan 0.000 0.468 112 A N 5.480 128.277 122.820 -0.039 0.000 1.870 112 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 112 A C 2.022 179.544 177.584 -0.103 0.000 1.224 112 A CA 2.017 54.010 52.037 -0.072 0.000 0.650 112 A CB -0.472 18.472 19.000 -0.093 0.000 0.836 112 A HN 0.707 nan 8.150 nan 0.000 0.454 113 K N -0.767 119.572 120.400 -0.102 0.000 2.063 113 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 113 K C 1.987 178.542 176.600 -0.075 0.000 1.048 113 K CA 1.514 57.739 56.287 -0.104 0.000 0.928 113 K CB -0.294 32.158 32.500 -0.080 0.000 0.713 113 K HN 0.530 nan 8.250 nan 0.000 0.442 114 L N -0.083 121.110 121.223 -0.051 0.000 2.072 114 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 114 L C 2.354 179.203 176.870 -0.036 0.000 1.079 114 L CA 0.653 55.471 54.840 -0.036 0.000 0.752 114 L CB -0.353 41.693 42.059 -0.021 0.000 0.906 114 L HN 0.104 nan 8.230 nan 0.000 0.436 115 V N -0.092 119.800 119.914 -0.036 0.000 2.759 115 V HA -0.185 3.935 4.120 -0.000 0.000 0.256 115 V C 2.450 178.522 176.094 -0.037 0.000 1.080 115 V CA 1.640 63.923 62.300 -0.028 0.000 1.101 115 V CB 0.048 31.861 31.823 -0.016 0.000 0.698 115 V HN 0.399 nan 8.190 nan 0.000 0.477 116 A N -0.557 122.226 122.820 -0.062 0.000 1.898 116 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 116 A C 1.926 179.472 177.584 -0.063 0.000 1.183 116 A CA 1.545 53.535 52.037 -0.078 0.000 0.622 116 A CB -0.541 18.377 19.000 -0.137 0.000 0.824 116 A HN 0.579 nan 8.150 nan 0.000 0.444 117 D N -0.364 120.000 120.400 -0.060 0.000 2.269 117 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 117 D C 2.159 178.436 176.300 -0.037 0.000 0.963 117 D CA 1.302 55.271 54.000 -0.051 0.000 0.864 117 D CB -0.127 40.645 40.800 -0.046 0.000 0.936 117 D HN 0.450 nan 8.370 nan 0.000 0.505 118 S N 0.364 116.045 115.700 -0.031 0.000 2.355 118 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 118 S C 2.027 176.616 174.600 -0.017 0.000 1.031 118 S CA 0.609 58.796 58.200 -0.022 0.000 0.993 118 S CB -0.164 63.025 63.200 -0.019 0.000 0.859 118 S HN 0.192 nan 8.310 nan 0.000 0.453 119 I N 0.914 121.476 120.570 -0.015 0.000 2.617 119 I HA -0.047 4.123 4.170 -0.000 0.000 0.256 119 I C 1.791 177.907 176.117 -0.003 0.000 1.167 119 I CA 1.030 62.330 61.300 0.000 0.000 1.469 119 I CB -0.531 37.476 38.000 0.012 0.000 1.098 119 I HN 0.305 nan 8.210 nan 0.000 0.436 120 T N -0.534 114.005 114.554 -0.024 0.000 3.148 120 T HA 0.064 4.414 4.350 -0.000 0.000 0.253 120 T C 1.540 176.214 174.700 -0.043 0.000 1.134 120 T CA 0.580 62.655 62.100 -0.041 0.000 1.051 120 T CB 0.081 68.909 68.868 -0.066 0.000 0.959 120 T HN 0.152 nan 8.240 nan 0.000 0.525 121 S N 0.720 116.404 115.700 -0.027 0.000 2.733 121 S HA 0.069 4.539 4.470 -0.000 0.000 0.247 121 S C 1.715 176.309 174.600 -0.011 0.000 1.043 121 S CA -0.489 57.697 58.200 -0.023 0.000 1.066 121 S CB 0.414 63.600 63.200 -0.023 0.000 1.045 121 S HN 0.657 nan 8.310 nan 0.000 0.586 122 Q N 0.062 119.860 119.800 -0.004 0.000 2.280 122 Q HA 0.369 4.709 4.340 -0.000 0.000 0.228 122 Q C 1.548 177.558 176.000 0.017 0.000 0.857 122 Q CA 0.014 55.819 55.803 0.003 0.000 0.939 122 Q CB -0.186 28.552 28.738 -0.000 0.000 1.114 122 Q HN 0.324 nan 8.270 nan 0.000 0.514 123 L N 1.031 122.269 121.223 0.024 0.000 2.179 123 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 123 L C 1.075 177.972 176.870 0.045 0.000 1.096 123 L CA 1.078 55.948 54.840 0.050 0.000 0.779 123 L CB 0.295 42.388 42.059 0.057 0.000 0.922 123 L HN 0.166 nan 8.230 nan 0.000 0.443 124 E N -0.412 119.802 120.200 0.022 0.000 2.502 124 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 124 E C 1.192 177.803 176.600 0.019 0.000 1.062 124 E CA 0.304 56.715 56.400 0.020 0.000 0.867 124 E CB 0.090 29.795 29.700 0.007 0.000 0.888 124 E HN 0.230 nan 8.360 nan 0.000 0.510 125 R N 0.728 121.240 120.500 0.021 0.000 2.432 125 R HA 0.237 4.577 4.340 -0.000 0.000 0.260 125 R C -0.263 176.052 176.300 0.024 0.000 0.935 125 R CA -0.279 55.831 56.100 0.017 0.000 1.080 125 R CB 0.237 30.543 30.300 0.010 0.000 1.155 125 R HN -0.046 nan 8.270 nan 0.000 0.531 126 R N 0.696 121.219 120.500 0.039 0.000 3.152 126 R HA -0.080 4.260 4.340 -0.000 0.000 0.252 126 R C 0.646 176.967 176.300 0.035 0.000 0.930 126 R CA 0.875 57.006 56.100 0.051 0.000 0.642 126 R CB -2.730 27.599 30.300 0.048 0.000 1.205 126 R HN 0.302 nan 8.270 nan 0.000 0.452 127 V N -2.480 117.452 119.914 0.031 0.000 3.319 127 V HA 0.361 4.481 4.120 -0.000 0.000 0.317 127 V C 0.842 176.924 176.094 -0.019 0.000 1.411 127 V CA 0.146 62.448 62.300 0.004 0.000 1.112 127 V CB -0.089 31.733 31.823 -0.002 0.000 1.031 127 V HN 0.474 nan 8.190 nan 0.000 0.448 128 M N 0.460 120.063 119.600 0.005 0.000 4.045 128 M HA -0.221 4.259 4.480 -0.000 0.000 0.157 128 M C 0.716 176.936 176.300 -0.134 0.000 1.532 128 M CA 0.732 55.984 55.300 -0.080 0.000 1.096 128 M CB -1.051 31.428 32.600 -0.201 0.000 1.346 128 M HN 0.661 nan 8.290 nan 0.000 0.192 129 F N 2.174 122.144 119.950 0.034 0.000 2.111 129 F HA -0.287 4.240 4.527 0.000 0.000 0.300 129 F C 1.846 177.655 175.800 0.016 0.000 1.088 129 F CA 2.021 60.041 58.000 0.034 0.000 1.243 129 F CB -0.766 38.272 39.000 0.064 0.000 0.996 129 F HN 0.612 nan 8.300 nan 0.000 0.483 130 R N 0.954 120.904 120.500 -0.918 0.000 2.196 130 R HA -0.234 4.106 4.340 -0.000 0.000 0.234 130 R C 2.371 178.509 176.300 -0.271 0.000 1.113 130 R CA 2.583 58.353 56.100 -0.550 0.000 0.899 130 R CB -0.804 29.127 30.300 -0.614 0.000 0.863 130 R HN 0.379 nan 8.270 nan 0.000 0.430 131 R N 0.228 120.589 120.500 -0.232 0.000 2.120 131 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 131 R C 2.411 178.631 176.300 -0.133 0.000 1.123 131 R CA 1.138 57.140 56.100 -0.162 0.000 0.975 131 R CB -0.454 29.774 30.300 -0.120 0.000 0.866 131 R HN 0.325 nan 8.270 nan 0.000 0.446 132 A N 2.487 125.249 122.820 -0.096 0.000 1.883 132 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 132 A C 2.335 179.889 177.584 -0.050 0.000 1.186 132 A CA 1.902 53.912 52.037 -0.044 0.000 0.624 132 A CB -0.488 18.519 19.000 0.011 0.000 0.822 132 A HN 0.356 nan 8.150 nan 0.000 0.444 133 M N -2.099 117.465 119.600 -0.059 0.000 2.160 133 M HA 0.020 4.500 4.480 -0.000 0.000 0.264 133 M C 2.051 178.222 176.300 -0.215 0.000 1.073 133 M CA 1.910 57.164 55.300 -0.077 0.000 1.142 133 M CB -0.663 31.936 32.600 -0.001 0.000 1.358 133 M HN 0.160 nan 8.290 nan 0.000 0.422 134 K N 1.551 121.719 120.400 -0.386 0.000 2.000 134 K HA -0.205 4.115 4.320 -0.000 0.000 0.218 134 K C 2.136 178.604 176.600 -0.220 0.000 1.053 134 K CA 2.180 58.191 56.287 -0.461 0.000 0.946 134 K CB -0.564 31.689 32.500 -0.412 0.000 0.723 134 K HN 0.411 nan 8.250 nan 0.000 0.446 135 R N -0.237 120.172 120.500 -0.151 0.000 2.115 135 R HA -0.176 4.163 4.340 -0.000 0.000 0.239 135 R C 2.235 178.496 176.300 -0.066 0.000 1.133 135 R CA 1.962 58.009 56.100 -0.089 0.000 0.935 135 R CB -0.568 29.690 30.300 -0.069 0.000 0.853 135 R HN 0.392 nan 8.270 nan 0.000 0.433 136 A N -0.278 122.506 122.820 -0.060 0.000 2.194 136 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 136 A C 1.920 179.495 177.584 -0.015 0.000 1.162 136 A CA 1.529 53.549 52.037 -0.029 0.000 0.674 136 A CB -0.108 18.882 19.000 -0.015 0.000 0.789 136 A HN 0.252 nan 8.150 nan 0.000 0.470 137 V N -2.088 117.807 119.914 -0.030 0.000 2.922 137 V HA -0.090 4.030 4.120 -0.000 0.000 0.242 137 V C 2.317 178.409 176.094 -0.003 0.000 1.094 137 V CA 1.234 63.533 62.300 -0.003 0.000 1.106 137 V CB -0.543 31.279 31.823 -0.003 0.000 0.799 137 V HN 0.462 nan 8.190 nan 0.000 0.474 138 Q N 2.026 121.813 119.800 -0.022 0.000 1.985 138 Q HA -0.125 4.215 4.340 -0.000 0.000 0.207 138 Q C 1.112 177.108 176.000 -0.007 0.000 0.996 138 Q CA 1.692 57.486 55.803 -0.014 0.000 0.851 138 Q CB -0.346 28.377 28.738 -0.025 0.000 0.921 138 Q HN 0.845 nan 8.270 nan 0.000 0.418 139 N N -0.430 118.263 118.700 -0.011 0.000 2.498 139 N HA 0.225 4.965 4.740 -0.000 0.000 0.277 139 N C -0.220 175.289 175.510 -0.000 0.000 1.208 139 N CA 0.502 53.548 53.050 -0.007 0.000 1.029 139 N CB 1.136 39.616 38.487 -0.011 0.000 1.403 139 N HN 0.259 nan 8.380 nan 0.000 0.500 140 A N 1.879 124.703 122.820 0.006 0.000 3.091 140 A HA -0.056 4.264 4.320 -0.000 0.000 0.187 140 A C 1.386 178.980 177.584 0.018 0.000 1.645 140 A CA -0.129 51.917 52.037 0.015 0.000 1.370 140 A CB -0.192 18.824 19.000 0.027 0.000 1.098 140 A HN 0.341 nan 8.150 nan 0.000 0.374 141 M N 0.248 119.859 119.600 0.019 0.000 2.486 141 M HA 0.223 4.702 4.480 -0.000 0.000 0.264 141 M C 1.882 178.188 176.300 0.009 0.000 1.125 141 M CA 1.231 56.543 55.300 0.020 0.000 1.144 141 M CB -0.867 31.749 32.600 0.027 0.000 1.353 141 M HN 0.613 nan 8.290 nan 0.000 0.466 142 R N 0.857 121.359 120.500 0.005 0.000 2.070 142 R HA -0.075 4.265 4.340 -0.000 0.000 0.227 142 R C 0.294 176.593 176.300 -0.002 0.000 1.147 142 R CA 1.163 57.263 56.100 0.000 0.000 0.924 142 R CB -0.279 30.020 30.300 -0.002 0.000 0.827 142 R HN 0.133 nan 8.270 nan 0.000 0.431 143 L N 2.156 123.377 121.223 -0.003 0.000 2.388 143 L HA 0.182 4.522 4.340 -0.000 0.000 0.252 143 L C 0.811 177.676 176.870 -0.009 0.000 1.357 143 L CA 1.232 56.068 54.840 -0.006 0.000 1.214 143 L CB 0.016 42.071 42.059 -0.006 0.000 1.392 143 L HN 0.679 nan 8.230 nan 0.000 0.432 144 G N 1.666 110.459 108.800 -0.011 0.000 2.569 144 G HA2 0.154 4.114 3.960 -0.000 0.000 0.259 144 G HA3 0.154 4.114 3.960 -0.000 0.000 0.259 144 G C 0.179 175.067 174.900 -0.021 0.000 1.263 144 G CA -0.332 44.757 45.100 -0.020 0.000 0.928 144 G HN 1.649 nan 8.290 nan 0.000 0.572 145 A N -2.362 120.432 122.820 -0.043 0.000 2.436 145 A HA 0.136 4.456 4.320 -0.000 0.000 0.686 145 A C 0.667 178.231 177.584 -0.033 0.000 0.139 145 A CA 2.006 54.012 52.037 -0.052 0.000 0.026 145 A CB -0.985 18.008 19.000 -0.011 0.000 3.974 145 A HN 1.743 nan 8.150 nan 0.000 0.548 146 K N 0.381 120.750 120.400 -0.051 0.000 2.440 146 K HA 0.397 4.717 4.320 -0.000 0.000 0.207 146 K C 0.679 177.416 176.600 0.227 0.000 1.112 146 K CA 0.742 57.057 56.287 0.048 0.000 1.036 146 K CB 1.373 33.867 32.500 -0.009 0.000 0.935 146 K HN 1.649 nan 8.250 nan 0.000 0.564 147 G N 1.525 110.482 108.800 0.261 0.000 2.761 147 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 147 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 147 G C -2.091 172.955 174.900 0.243 0.000 1.416 147 G CA -0.415 44.874 45.100 0.315 0.000 1.105 147 G HN 0.019 nan 8.290 nan 0.000 0.565 148 I N 0.565 121.245 120.570 0.184 0.000 2.722 148 I HA 0.813 4.983 4.170 -0.000 0.000 0.292 148 I C -1.628 174.604 176.117 0.192 0.000 1.267 148 I CA -1.036 60.376 61.300 0.186 0.000 1.036 148 I CB 2.290 40.370 38.000 0.133 0.000 1.281 148 I HN 0.414 nan 8.210 nan 0.000 0.423 149 K N 7.357 127.923 120.400 0.277 0.000 2.588 149 K HA 0.579 4.899 4.320 -0.000 0.000 0.250 149 K C -1.770 175.110 176.600 0.467 0.000 0.972 149 K CA -0.473 56.002 56.287 0.312 0.000 0.821 149 K CB 1.865 34.504 32.500 0.232 0.000 1.249 149 K HN 0.640 nan 8.250 nan 0.000 0.442 150 V N -0.093 120.036 119.914 0.358 0.000 2.966 150 V HA 0.743 4.863 4.120 -0.000 0.000 0.317 150 V C -0.534 175.814 176.094 0.423 0.000 1.070 150 V CA -0.438 62.066 62.300 0.339 0.000 1.008 150 V CB 1.779 33.718 31.823 0.193 0.000 1.070 150 V HN 0.865 nan 8.190 nan 0.000 0.457 151 E N 1.581 122.005 120.200 0.374 0.000 2.415 151 E HA 0.407 4.756 4.350 -0.000 0.000 0.302 151 E C -1.714 175.031 176.600 0.243 0.000 0.907 151 E CA -0.522 56.107 56.400 0.383 0.000 0.798 151 E CB 2.250 32.256 29.700 0.510 0.000 1.315 151 E HN 1.218 nan 8.360 nan 0.000 0.396 152 V N 1.554 121.591 119.914 0.205 0.000 2.472 152 V HA 0.857 4.977 4.120 -0.000 0.000 0.290 152 V C -0.625 175.503 176.094 0.057 0.000 1.037 152 V CA -0.224 62.143 62.300 0.111 0.000 0.908 152 V CB 1.498 33.382 31.823 0.102 0.000 0.985 152 V HN 0.565 nan 8.190 nan 0.000 0.454 153 S N 3.114 118.828 115.700 0.024 0.000 2.672 153 S HA 0.995 5.465 4.470 -0.000 0.000 0.291 153 S C 0.083 174.669 174.600 -0.023 0.000 1.145 153 S CA -0.055 58.143 58.200 -0.003 0.000 1.013 153 S CB 1.011 64.228 63.200 0.028 0.000 1.017 153 S HN 2.060 nan 8.310 nan 0.000 0.487 154 G N 1.830 110.596 108.800 -0.057 0.000 2.350 154 G HA2 0.182 4.142 3.960 -0.000 0.000 0.276 154 G HA3 0.182 4.142 3.960 -0.000 0.000 0.276 154 G C -1.377 173.485 174.900 -0.063 0.000 1.313 154 G CA -1.144 43.933 45.100 -0.038 0.000 0.903 154 G HN 0.447 nan 8.290 nan 0.000 0.490 155 R N 1.066 121.556 120.500 -0.017 0.000 4.874 155 R HA 0.085 4.425 4.340 -0.000 0.000 0.173 155 R C 0.575 176.859 176.300 -0.027 0.000 2.034 155 R CA -0.071 56.021 56.100 -0.013 0.000 1.630 155 R CB -1.402 28.928 30.300 0.051 0.000 1.372 155 R HN 0.395 nan 8.270 nan 0.000 0.843 156 L N 0.677 121.815 121.223 -0.141 0.000 2.660 156 L HA -0.102 4.238 4.340 -0.000 0.000 0.272 156 L C 1.579 178.486 176.870 0.061 0.000 1.194 156 L CA 0.865 55.551 54.840 -0.256 0.000 0.945 156 L CB -0.109 41.390 42.059 -0.933 0.000 1.212 156 L HN 0.683 nan 8.230 nan 0.000 0.490 157 G N 2.432 111.384 108.800 0.253 0.000 2.284 157 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.261 157 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.261 157 G C 0.876 175.863 174.900 0.144 0.000 0.997 157 G CA 0.116 45.377 45.100 0.268 0.000 0.621 157 G HN 1.551 nan 8.290 nan 0.000 0.534 158 G N -1.138 107.700 108.800 0.063 0.000 2.143 158 G HA2 0.340 4.300 3.960 -0.000 0.000 0.175 158 G HA3 0.340 4.300 3.960 -0.000 0.000 0.175 158 G C 0.597 175.364 174.900 -0.222 0.000 1.004 158 G CA 0.965 45.977 45.100 -0.147 0.000 0.671 158 G HN 2.242 nan 8.290 nan 0.000 0.512 159 A N -0.091 122.673 122.820 -0.093 0.000 2.462 159 A HA 0.663 4.983 4.320 -0.000 0.000 0.243 159 A C 1.218 178.736 177.584 -0.109 0.000 1.076 159 A CA 1.229 53.219 52.037 -0.079 0.000 0.773 159 A CB 0.420 19.405 19.000 -0.026 0.000 1.010 159 A HN 0.651 nan 8.150 nan 0.000 0.493 160 E N 1.160 121.303 120.200 -0.094 0.000 2.023 160 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 160 E C 0.922 177.489 176.600 -0.055 0.000 1.003 160 E CA 1.470 57.820 56.400 -0.084 0.000 0.809 160 E CB -0.089 29.575 29.700 -0.059 0.000 0.755 160 E HN 0.728 nan 8.360 nan 0.000 0.449 161 I N -0.370 120.176 120.570 -0.040 0.000 2.428 161 I HA 0.475 4.645 4.170 -0.000 0.000 0.289 161 I C -0.048 176.049 176.117 -0.033 0.000 1.019 161 I CA -0.803 60.479 61.300 -0.030 0.000 1.351 161 I CB 0.359 38.346 38.000 -0.022 0.000 1.412 161 I HN 0.030 nan 8.210 nan 0.000 0.513 162 A N 7.303 130.105 122.820 -0.030 0.000 2.351 162 A HA 0.690 5.010 4.320 -0.000 0.000 0.257 162 A C 0.542 178.101 177.584 -0.042 0.000 1.087 162 A CA -0.398 51.616 52.037 -0.037 0.000 0.798 162 A CB 0.568 19.553 19.000 -0.025 0.000 1.033 162 A HN 1.000 nan 8.150 nan 0.000 0.488 163 R N -0.626 119.839 120.500 -0.059 0.000 3.515 163 R HA 0.847 5.187 4.340 -0.000 0.000 0.239 163 R C -0.893 175.367 176.300 -0.066 0.000 1.336 163 R CA -0.004 56.061 56.100 -0.059 0.000 0.959 163 R CB 0.973 31.244 30.300 -0.049 0.000 1.524 163 R HN 0.840 nan 8.270 nan 0.000 0.466 164 T N 0.068 114.587 114.554 -0.059 0.000 4.307 164 T HA 0.167 4.517 4.350 -0.000 0.000 0.313 164 T C -1.614 173.107 174.700 0.035 0.000 0.710 164 T CA -0.553 61.529 62.100 -0.030 0.000 0.920 164 T CB 0.438 69.284 68.868 -0.037 0.000 1.155 164 T HN 0.584 nan 8.240 nan 0.000 0.468 165 E N 2.311 122.606 120.200 0.159 0.000 2.280 165 E HA 0.582 4.932 4.350 -0.000 0.000 0.264 165 E C 0.436 177.422 176.600 0.643 0.000 1.064 165 E CA -0.631 56.057 56.400 0.479 0.000 0.900 165 E CB 1.214 31.200 29.700 0.478 0.000 1.123 165 E HN 0.831 nan 8.360 nan 0.000 0.418 166 W N -0.593 120.805 121.300 0.163 0.000 4.366 166 W HA 0.275 4.935 4.660 0.000 0.000 0.201 166 W C -0.680 176.024 176.519 0.309 0.000 0.994 166 W CA -0.598 56.861 57.345 0.191 0.000 2.324 166 W CB 0.315 29.836 29.460 0.103 0.000 1.011 166 W HN 0.457 nan 8.180 nan 0.000 0.846 167 Y N 2.775 122.827 120.300 -0.413 0.000 2.642 167 Y HA -0.227 4.323 4.550 -0.000 0.000 0.036 167 Y C 0.206 176.014 175.900 -0.154 0.000 1.839 167 Y CA 0.672 58.576 58.100 -0.327 0.000 1.317 167 Y CB -0.419 37.979 38.460 -0.104 0.000 1.971 167 Y HN 0.459 nan 8.280 nan 0.000 0.275 168 R N 2.478 122.934 120.500 -0.074 0.000 2.807 168 R HA 0.837 5.177 4.340 -0.000 0.000 0.276 168 R C -1.452 174.863 176.300 0.024 0.000 0.979 168 R CA -0.896 55.218 56.100 0.024 0.000 0.928 168 R CB 2.382 32.681 30.300 -0.001 0.000 1.191 168 R HN 0.489 nan 8.270 nan 0.000 0.471 169 E N 1.706 121.942 120.200 0.060 0.000 2.343 169 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 169 E C -0.681 175.959 176.600 0.067 0.000 0.910 169 E CA 0.352 56.782 56.400 0.051 0.000 0.757 169 E CB 1.947 31.683 29.700 0.060 0.000 1.218 169 E HN 0.955 nan 8.360 nan 0.000 0.435 170 G N 2.782 111.616 108.800 0.057 0.000 2.568 170 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.222 170 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.222 170 G C -1.081 173.855 174.900 0.059 0.000 1.321 170 G CA -0.135 45.014 45.100 0.083 0.000 0.893 170 G HN 0.776 nan 8.290 nan 0.000 0.569 171 R N -1.267 119.281 120.500 0.081 0.000 2.439 171 R HA 0.663 5.003 4.340 -0.000 0.000 0.310 171 R C -0.820 175.368 176.300 -0.188 0.000 0.955 171 R CA -0.891 55.177 56.100 -0.054 0.000 0.853 171 R CB 2.029 32.274 30.300 -0.092 0.000 1.171 171 R HN 0.757 nan 8.270 nan 0.000 0.449 172 V N 3.010 122.809 119.914 -0.193 0.000 2.326 172 V HA 0.250 4.370 4.120 -0.000 0.000 0.254 172 V C -2.006 173.927 176.094 -0.269 0.000 1.022 172 V CA -1.588 60.586 62.300 -0.211 0.000 1.074 172 V CB 0.697 32.461 31.823 -0.098 0.000 1.305 172 V HN 0.798 nan 8.190 nan 0.000 0.506 173 P HA 0.022 nan 4.420 nan 0.000 0.240 173 P C 1.294 178.494 177.300 -0.167 0.000 1.594 173 P CA 0.088 63.038 63.100 -0.251 0.000 1.184 173 P CB 0.329 31.843 31.700 -0.310 0.000 1.915 174 L N 0.422 121.535 121.223 -0.183 0.000 2.369 174 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 174 L C 1.435 178.134 176.870 -0.285 0.000 1.119 174 L CA 2.040 56.731 54.840 -0.249 0.000 0.780 174 L CB -1.069 40.775 42.059 -0.359 0.000 0.906 174 L HN 0.410 nan 8.230 nan 0.000 0.442 175 H N -2.205 116.800 119.070 -0.109 0.000 2.750 175 H HA 0.085 4.641 4.556 -0.000 0.000 0.263 175 H C 0.553 175.844 175.328 -0.062 0.000 0.964 175 H CA -0.040 55.961 56.048 -0.078 0.000 1.205 175 H CB 0.453 30.169 29.762 -0.076 0.000 1.454 175 H HN 0.077 nan 8.280 nan 0.000 0.503 176 T N 2.262 116.832 114.554 0.026 0.000 2.743 176 T HA 0.080 4.430 4.350 -0.000 0.000 0.290 176 T C 0.906 175.612 174.700 0.009 0.000 0.908 176 T CA -0.062 62.042 62.100 0.007 0.000 1.092 176 T CB 0.240 69.092 68.868 -0.027 0.000 0.882 176 T HN 0.274 nan 8.240 nan 0.000 0.531 177 L N 3.878 125.111 121.223 0.017 0.000 2.855 177 L HA 0.120 4.460 4.340 -0.000 0.000 0.257 177 L C 1.338 178.220 176.870 0.020 0.000 1.206 177 L CA 0.322 55.169 54.840 0.011 0.000 1.042 177 L CB -0.575 41.490 42.059 0.011 0.000 1.321 177 L HN 0.643 nan 8.230 nan 0.000 0.417 178 R N -2.323 118.199 120.500 0.038 0.000 2.452 178 R HA 0.288 4.628 4.340 -0.000 0.000 0.361 178 R C -0.050 176.310 176.300 0.100 0.000 0.918 178 R CA 0.329 56.460 56.100 0.052 0.000 1.080 178 R CB -0.731 29.594 30.300 0.042 0.000 1.471 178 R HN -0.063 nan 8.270 nan 0.000 0.633 179 A N 1.329 124.235 122.820 0.144 0.000 2.564 179 A HA 0.212 4.532 4.320 -0.000 0.000 0.279 179 A C -0.192 177.589 177.584 0.328 0.000 1.232 179 A CA 0.118 52.350 52.037 0.324 0.000 0.950 179 A CB -0.077 19.120 19.000 0.328 0.000 1.138 179 A HN 0.532 nan 8.150 nan 0.000 0.526 180 D N 0.537 121.030 120.400 0.155 0.000 3.594 180 D HA -0.221 4.418 4.640 -0.000 0.000 0.197 180 D C -0.524 175.872 176.300 0.160 0.000 1.142 180 D CA 1.044 55.105 54.000 0.101 0.000 0.988 180 D CB -0.994 39.825 40.800 0.033 0.000 0.822 180 D HN 0.492 nan 8.370 nan 0.000 0.420 181 I N 1.302 121.973 120.570 0.168 0.000 2.460 181 I HA 0.102 4.272 4.170 -0.000 0.000 0.277 181 I C 0.541 176.747 176.117 0.147 0.000 1.057 181 I CA -0.825 60.599 61.300 0.208 0.000 1.179 181 I CB 0.918 39.070 38.000 0.254 0.000 1.329 181 I HN 0.105 nan 8.210 nan 0.000 0.478 182 D N 5.153 125.614 120.400 0.100 0.000 2.417 182 D HA 0.050 4.690 4.640 -0.000 0.000 0.250 182 D C -0.984 175.362 176.300 0.078 0.000 1.166 182 D CA 0.712 54.748 54.000 0.059 0.000 0.881 182 D CB 1.032 41.838 40.800 0.009 0.000 1.164 182 D HN 0.392 nan 8.370 nan 0.000 0.467 183 Y N 2.575 122.793 120.300 -0.137 0.000 2.406 183 Y HA 0.419 4.969 4.550 -0.000 0.000 0.340 183 Y C -1.429 174.311 175.900 -0.266 0.000 0.975 183 Y CA -0.914 57.004 58.100 -0.304 0.000 1.056 183 Y CB 1.344 39.520 38.460 -0.473 0.000 1.210 183 Y HN 0.264 nan 8.280 nan 0.000 0.448 184 N N 2.369 120.544 118.700 -0.875 0.000 2.242 184 N HA 0.526 5.266 4.740 -0.000 0.000 0.292 184 N C -1.286 173.749 175.510 -0.792 0.000 1.125 184 N CA -0.530 52.095 53.050 -0.707 0.000 0.783 184 N CB 2.105 40.401 38.487 -0.318 0.000 1.558 184 N HN 0.701 nan 8.380 nan 0.000 0.472 185 T N 0.193 114.428 114.554 -0.532 0.000 2.788 185 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 185 T C -0.446 174.123 174.700 -0.218 0.000 0.984 185 T CA -0.490 61.404 62.100 -0.343 0.000 0.972 185 T CB 0.953 69.721 68.868 -0.166 0.000 1.039 185 T HN 0.384 nan 8.240 nan 0.000 0.530 186 S N -0.496 115.115 115.700 -0.149 0.000 2.635 186 S HA 0.187 4.657 4.470 -0.000 0.000 0.327 186 S C -0.791 173.755 174.600 -0.089 0.000 0.917 186 S CA -0.697 57.435 58.200 -0.113 0.000 0.827 186 S CB 0.737 63.867 63.200 -0.117 0.000 1.065 186 S HN 0.743 nan 8.310 nan 0.000 0.474 187 E N 2.216 122.360 120.200 -0.093 0.000 3.565 187 E HA 0.851 5.201 4.350 -0.000 0.000 0.475 187 E C -0.231 176.297 176.600 -0.120 0.000 0.425 187 E CA -0.371 55.975 56.400 -0.091 0.000 2.837 187 E CB 0.683 30.332 29.700 -0.085 0.000 2.245 187 E HN 1.125 nan 8.360 nan 0.000 0.509 188 A N 1.043 123.756 122.820 -0.179 0.000 1.346 188 A HA 0.121 4.441 4.320 -0.000 0.000 0.225 188 A C -1.743 175.782 177.584 -0.100 0.000 0.958 188 A CA -0.806 51.131 52.037 -0.167 0.000 0.740 188 A CB -0.551 18.416 19.000 -0.055 0.000 0.733 188 A HN 0.505 nan 8.150 nan 0.000 0.326 189 H N 2.697 121.767 119.070 0.001 0.000 3.232 189 H HA 0.318 4.874 4.556 -0.000 0.000 0.254 189 H C 0.970 176.290 175.328 -0.013 0.000 1.213 189 H CA 1.120 57.165 56.048 -0.006 0.000 1.503 189 H CB -0.179 29.576 29.762 -0.012 0.000 1.563 189 H HN 0.628 nan 8.280 nan 0.000 0.490 190 T N 1.205 115.816 114.554 0.094 0.000 2.867 190 T HA 0.099 4.449 4.350 -0.000 0.000 0.286 190 T C 1.537 176.205 174.700 -0.053 0.000 1.022 190 T CA -0.523 61.597 62.100 0.034 0.000 0.933 190 T CB 0.681 69.592 68.868 0.072 0.000 1.280 190 T HN 0.455 nan 8.240 nan 0.000 0.566 191 T N -0.331 114.093 114.554 -0.216 0.000 3.055 191 T HA 0.030 4.380 4.350 -0.000 0.000 0.265 191 T C 0.592 174.940 174.700 -0.587 0.000 1.111 191 T CA 1.052 62.854 62.100 -0.497 0.000 1.118 191 T CB -0.284 68.079 68.868 -0.842 0.000 0.909 191 T HN 0.610 nan 8.240 nan 0.000 0.501 192 Y N 0.667 120.987 120.300 0.032 0.000 2.588 192 Y HA 0.547 5.097 4.550 -0.000 0.000 0.247 192 Y C 1.168 177.082 175.900 0.023 0.000 1.157 192 Y CA -0.672 57.442 58.100 0.024 0.000 1.215 192 Y CB 1.070 39.544 38.460 0.023 0.000 1.245 192 Y HN 0.310 nan 8.280 nan 0.000 0.534 193 G N 0.098 108.968 108.800 0.117 0.000 2.347 193 G HA2 0.221 4.181 3.960 -0.000 0.000 0.321 193 G HA3 0.221 4.181 3.960 -0.000 0.000 0.321 193 G C -1.268 173.687 174.900 0.091 0.000 1.412 193 G CA -0.790 44.365 45.100 0.093 0.000 0.990 193 G HN 0.256 nan 8.290 nan 0.000 0.637 194 V N -0.959 119.009 119.914 0.089 0.000 2.637 194 V HA 0.652 4.772 4.120 -0.000 0.000 0.296 194 V C 0.758 176.887 176.094 0.059 0.000 1.046 194 V CA -0.517 61.840 62.300 0.094 0.000 1.066 194 V CB 1.092 32.979 31.823 0.107 0.000 0.968 194 V HN 0.667 nan 8.190 nan 0.000 0.483 195 I N 4.701 125.295 120.570 0.041 0.000 2.371 195 I HA 0.451 4.621 4.170 -0.000 0.000 0.282 195 I C 1.079 177.202 176.117 0.010 0.000 1.031 195 I CA -0.131 61.184 61.300 0.025 0.000 1.180 195 I CB 1.112 39.130 38.000 0.030 0.000 1.336 195 I HN 0.916 nan 8.210 nan 0.000 0.467 196 G N 5.341 114.149 108.800 0.014 0.000 2.569 196 G HA2 0.459 4.418 3.960 -0.000 0.000 0.249 196 G HA3 0.459 4.418 3.960 -0.000 0.000 0.249 196 G C -0.581 174.326 174.900 0.011 0.000 1.216 196 G CA -0.092 45.012 45.100 0.007 0.000 0.845 196 G HN 0.356 nan 8.290 nan 0.000 0.568 197 V N 1.334 121.241 119.914 -0.013 0.000 2.777 197 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 197 V C -0.621 175.423 176.094 -0.084 0.000 1.112 197 V CA -0.924 61.370 62.300 -0.009 0.000 0.917 197 V CB 2.224 34.041 31.823 -0.010 0.000 1.018 197 V HN 0.810 nan 8.190 nan 0.000 0.426 198 K N 3.115 123.474 120.400 -0.068 0.000 2.292 198 K HA 0.812 5.132 4.320 -0.000 0.000 0.257 198 K C -0.869 175.544 176.600 -0.312 0.000 0.940 198 K CA -0.652 55.444 56.287 -0.318 0.000 0.811 198 K CB 2.354 34.674 32.500 -0.300 0.000 1.120 198 K HN 0.619 nan 8.250 nan 0.000 0.428 199 V N -0.933 118.696 119.914 -0.475 0.000 2.531 199 V HA 0.617 4.737 4.120 -0.000 0.000 0.301 199 V C -1.349 174.653 176.094 -0.152 0.000 1.034 199 V CA -0.762 61.443 62.300 -0.158 0.000 0.865 199 V CB 1.084 32.864 31.823 -0.072 0.000 0.995 199 V HN 0.705 nan 8.190 nan 0.000 0.424 200 W N 5.124 126.540 121.300 0.193 0.000 2.417 200 W HA 0.701 5.361 4.660 -0.000 0.000 0.315 200 W C -0.845 175.755 176.519 0.135 0.000 1.045 200 W CA -0.775 56.685 57.345 0.192 0.000 1.221 200 W CB 2.152 31.698 29.460 0.144 0.000 1.309 200 W HN 0.543 nan 8.180 nan 0.000 0.453 201 I N 4.594 125.345 120.570 0.300 0.000 2.418 201 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 201 I C -0.968 175.299 176.117 0.249 0.000 1.008 201 I CA -0.895 60.539 61.300 0.223 0.000 1.104 201 I CB 1.768 39.838 38.000 0.116 0.000 1.264 201 I HN 0.141 nan 8.210 nan 0.000 0.438 202 F N 7.818 127.823 119.950 0.093 0.000 2.388 202 F HA 0.456 4.983 4.527 -0.000 0.000 0.358 202 F C 0.438 176.264 175.800 0.043 0.000 1.122 202 F CA -0.327 57.712 58.000 0.064 0.000 1.056 202 F CB 0.937 39.971 39.000 0.056 0.000 1.155 202 F HN 0.390 nan 8.300 nan 0.000 0.461 203 K N 3.549 123.635 120.400 -0.524 0.000 2.315 203 K HA 0.428 4.748 4.320 -0.000 0.000 0.215 203 K C 0.765 176.872 176.600 -0.821 0.000 1.047 203 K CA 0.261 56.239 56.287 -0.514 0.000 1.020 203 K CB -0.418 31.944 32.500 -0.230 0.000 1.211 203 K HN 0.712 nan 8.250 nan 0.000 0.462 204 G N 0.191 108.673 108.800 -0.530 0.000 2.552 204 G HA2 0.178 4.138 3.960 -0.000 0.000 0.324 204 G HA3 0.178 4.138 3.960 -0.000 0.000 0.324 204 G C -0.068 174.731 174.900 -0.168 0.000 1.217 204 G CA -0.409 44.477 45.100 -0.357 0.000 0.989 204 G HN 0.172 nan 8.290 nan 0.000 0.490 205 E N -0.550 119.666 120.200 0.026 0.000 2.029 205 E HA -0.043 4.307 4.350 -0.000 0.000 0.217 205 E C 1.359 178.025 176.600 0.110 0.000 0.903 205 E CA -0.113 56.391 56.400 0.173 0.000 1.062 205 E CB -0.090 29.693 29.700 0.138 0.000 0.908 205 E HN 0.401 nan 8.360 nan 0.000 0.569 206 I N 0.000 120.610 120.570 0.067 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.329 61.300 0.048 0.000 1.566 206 I CB 0.000 38.020 38.000 0.033 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494