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 4vhb_1_B DATA FIRST_RESID 2 DATA SEQUENCE LDQQTINIIK ATVPVLKEHG VTITTTFYKN LFAKHPEVRP LFXXXXXXXL DATA SEQUENCE EQPKALAMTV LAAAQNIENL PAILPAVKKI AVKHCQAGVA AAHYPIVGQE DATA SEQUENCE LLGAIKEVLG DAATDDILDA WGKAYGVIAD VFIQVEADLY AQAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.844 176.870 -0.043 0.000 1.165 2 L CA 0.000 54.812 54.840 -0.046 0.000 0.813 2 L CB 0.000 42.022 42.059 -0.063 0.000 0.961 3 D N 1.519 121.895 120.400 -0.040 0.000 2.344 3 D HA 0.184 4.822 4.640 -0.002 0.000 0.244 3 D C 0.723 176.998 176.300 -0.042 0.000 1.134 3 D CA -0.283 53.696 54.000 -0.035 0.000 0.930 3 D CB 0.986 41.770 40.800 -0.027 0.000 1.175 3 D HN 0.548 nan 8.370 nan 0.000 0.437 4 Q N -0.293 119.486 119.800 -0.035 0.000 2.084 4 Q HA -0.249 4.089 4.340 -0.002 0.000 0.202 4 Q C 1.880 177.856 176.000 -0.040 0.000 0.978 4 Q CA 1.848 57.629 55.803 -0.036 0.000 0.844 4 Q CB -0.127 28.595 28.738 -0.028 0.000 0.898 4 Q HN 0.603 nan 8.270 nan 0.000 0.426 5 Q N -0.776 119.004 119.800 -0.033 0.000 2.181 5 Q HA -0.148 4.191 4.340 -0.002 0.000 0.205 5 Q C 1.636 177.605 176.000 -0.052 0.000 0.980 5 Q CA 2.143 57.927 55.803 -0.033 0.000 0.862 5 Q CB -0.373 28.352 28.738 -0.022 0.000 0.905 5 Q HN 0.380 nan 8.270 nan 0.000 0.429 6 T N 0.338 114.853 114.554 -0.065 0.000 2.701 6 T HA -0.044 4.304 4.350 -0.002 0.000 0.263 6 T C 1.668 176.284 174.700 -0.140 0.000 1.040 6 T CA 1.406 63.445 62.100 -0.102 0.000 1.147 6 T CB -0.216 68.594 68.868 -0.096 0.000 0.865 6 T HN 0.292 nan 8.240 nan 0.000 0.426 7 I N 1.618 122.121 120.570 -0.111 0.000 2.264 7 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 7 I C 2.259 178.316 176.117 -0.101 0.000 1.111 7 I CA 1.325 62.554 61.300 -0.117 0.000 1.382 7 I CB -0.646 37.306 38.000 -0.080 0.000 1.060 7 I HN 0.372 nan 8.210 nan 0.000 0.418 8 N N 1.140 119.798 118.700 -0.070 0.000 2.120 8 N HA -0.148 4.591 4.740 -0.002 0.000 0.188 8 N C 2.006 177.489 175.510 -0.046 0.000 1.024 8 N CA 1.083 54.106 53.050 -0.045 0.000 0.852 8 N CB -0.056 38.414 38.487 -0.027 0.000 1.003 8 N HN 0.284 nan 8.380 nan 0.000 0.424 9 I N 1.074 121.604 120.570 -0.067 0.000 2.286 9 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 9 I C 1.889 177.959 176.117 -0.079 0.000 1.115 9 I CA 0.686 61.958 61.300 -0.047 0.000 1.392 9 I CB -0.160 37.806 38.000 -0.057 0.000 1.065 9 I HN 0.167 nan 8.210 nan 0.000 0.418 10 I N 0.992 121.419 120.570 -0.239 0.000 2.163 10 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 10 I C 2.455 178.527 176.117 -0.075 0.000 1.081 10 I CA 1.651 62.718 61.300 -0.389 0.000 1.353 10 I CB -1.205 36.471 38.000 -0.539 0.000 1.054 10 I HN 0.224 nan 8.210 nan 0.000 0.407 11 K N 0.623 120.989 120.400 -0.057 0.000 2.103 11 K HA -0.148 4.170 4.320 -0.002 0.000 0.207 11 K C 2.116 178.747 176.600 0.051 0.000 1.048 11 K CA 1.635 57.926 56.287 0.005 0.000 0.930 11 K CB -0.143 32.351 32.500 -0.011 0.000 0.716 11 K HN 0.320 nan 8.250 nan 0.000 0.444 12 A N 0.846 123.697 122.820 0.052 0.000 1.930 12 A HA -0.102 4.216 4.320 -0.002 0.000 0.215 12 A C 2.147 179.802 177.584 0.118 0.000 1.176 12 A CA 1.852 53.932 52.037 0.072 0.000 0.632 12 A CB -0.529 18.505 19.000 0.057 0.000 0.819 12 A HN 0.449 nan 8.150 nan 0.000 0.445 13 T N -3.484 111.185 114.554 0.191 0.000 3.051 13 T HA 0.043 4.391 4.350 -0.002 0.000 0.255 13 T C 1.665 176.535 174.700 0.283 0.000 1.085 13 T CA 0.795 63.050 62.100 0.258 0.000 1.109 13 T CB -0.335 68.758 68.868 0.375 0.000 0.921 13 T HN 0.172 nan 8.240 nan 0.000 0.488 14 V N 3.219 123.357 119.914 0.374 0.000 2.282 14 V HA -0.082 4.036 4.120 -0.002 0.000 0.249 14 V C -0.705 175.487 176.094 0.162 0.000 1.057 14 V CA 2.003 64.506 62.300 0.338 0.000 1.032 14 V CB -0.991 31.055 31.823 0.373 0.000 0.645 14 V HN 0.351 nan 8.190 nan 0.000 0.447 15 P HA -0.087 nan 4.420 nan 0.000 0.218 15 P C 1.851 179.198 177.300 0.077 0.000 1.149 15 P CA 1.565 64.715 63.100 0.084 0.000 0.817 15 P CB -0.137 31.605 31.700 0.070 0.000 0.785 16 V N -0.595 119.376 119.914 0.096 0.000 2.427 16 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 16 V C 2.441 178.613 176.094 0.130 0.000 1.051 16 V CA 1.470 63.837 62.300 0.111 0.000 1.048 16 V CB -1.245 30.643 31.823 0.108 0.000 0.666 16 V HN 0.069 nan 8.190 nan 0.000 0.456 17 L N -0.346 120.905 121.223 0.047 0.000 2.017 17 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 17 L C 2.633 179.516 176.870 0.022 0.000 1.073 17 L CA 1.706 56.529 54.840 -0.027 0.000 0.745 17 L CB -0.657 41.269 42.059 -0.221 0.000 0.894 17 L HN 0.279 nan 8.230 nan 0.000 0.432 18 K N -0.031 120.383 120.400 0.023 0.000 2.152 18 K HA -0.262 4.057 4.320 -0.002 0.000 0.206 18 K C 1.977 178.582 176.600 0.008 0.000 1.048 18 K CA 1.589 57.888 56.287 0.020 0.000 0.933 18 K CB -0.095 32.423 32.500 0.031 0.000 0.721 18 K HN 0.214 nan 8.250 nan 0.000 0.447 19 E N 0.428 120.629 120.200 0.003 0.000 2.110 19 E HA -0.165 4.183 4.350 -0.002 0.000 0.193 19 E C 1.098 177.590 176.600 -0.181 0.000 0.988 19 E CA 1.150 57.494 56.400 -0.094 0.000 0.804 19 E CB 0.134 29.756 29.700 -0.130 0.000 0.745 19 E HN 0.350 nan 8.360 nan 0.000 0.458 20 H N -1.001 118.053 119.070 -0.028 0.000 2.537 20 H HA 0.179 4.733 4.556 -0.003 0.000 0.295 20 H C 1.520 176.828 175.328 -0.033 0.000 1.054 20 H CA 0.387 56.416 56.048 -0.031 0.000 1.156 20 H CB 0.349 30.084 29.762 -0.044 0.000 1.468 20 H HN 0.320 nan 8.280 nan 0.000 0.551 21 G N 0.938 109.770 108.800 0.053 0.000 2.624 21 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.221 21 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.221 21 G C 1.791 176.715 174.900 0.041 0.000 1.169 21 G CA 1.229 46.347 45.100 0.030 0.000 0.771 21 G HN 0.391 nan 8.290 nan 0.000 0.598 22 V N 0.563 120.502 119.914 0.041 0.000 2.469 22 V HA -0.171 3.948 4.120 -0.002 0.000 0.251 22 V C 2.977 179.107 176.094 0.059 0.000 1.064 22 V CA 3.041 65.370 62.300 0.047 0.000 1.066 22 V CB -0.620 31.224 31.823 0.034 0.000 0.667 22 V HN 0.465 nan 8.190 nan 0.000 0.461 23 T N 0.265 114.857 114.554 0.065 0.000 2.809 23 T HA -0.005 4.344 4.350 -0.002 0.000 0.260 23 T C 1.752 176.476 174.700 0.039 0.000 1.039 23 T CA 1.795 63.930 62.100 0.058 0.000 1.141 23 T CB -0.216 68.700 68.868 0.081 0.000 0.869 23 T HN 0.453 nan 8.240 nan 0.000 0.437 24 I N 1.242 121.825 120.570 0.022 0.000 2.179 24 I HA -0.199 3.969 4.170 -0.002 0.000 0.242 24 I C 2.733 178.869 176.117 0.032 0.000 1.088 24 I CA 1.142 62.433 61.300 -0.015 0.000 1.357 24 I CB -0.695 37.262 38.000 -0.072 0.000 1.051 24 I HN 0.242 nan 8.210 nan 0.000 0.409 25 T N 0.181 114.771 114.554 0.061 0.000 2.684 25 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 25 T C 1.961 176.815 174.700 0.257 0.000 1.036 25 T CA 2.314 64.508 62.100 0.157 0.000 1.148 25 T CB -0.481 68.486 68.868 0.166 0.000 0.863 25 T HN 0.582 nan 8.240 nan 0.000 0.436 26 T N -0.064 114.590 114.554 0.167 0.000 2.812 26 T HA -0.081 4.268 4.350 -0.002 0.000 0.264 26 T C 2.139 176.900 174.700 0.101 0.000 1.042 26 T CA 1.554 63.742 62.100 0.147 0.000 1.140 26 T CB -0.962 67.958 68.868 0.087 0.000 0.870 26 T HN 0.262 nan 8.240 nan 0.000 0.445 27 T N 1.635 116.229 114.554 0.067 0.000 2.737 27 T HA 0.033 4.382 4.350 -0.002 0.000 0.265 27 T C 1.334 176.030 174.700 -0.007 0.000 1.038 27 T CA 1.299 63.411 62.100 0.020 0.000 1.144 27 T CB -0.637 68.235 68.868 0.007 0.000 0.866 27 T HN 0.427 nan 8.240 nan 0.000 0.434 28 F N 1.145 121.011 119.950 -0.141 0.000 2.043 28 F HA -0.225 4.300 4.527 -0.002 0.000 0.297 28 F C 2.011 177.604 175.800 -0.345 0.000 1.121 28 F CA 1.358 59.196 58.000 -0.270 0.000 1.199 28 F CB -0.657 38.115 39.000 -0.381 0.000 0.968 28 F HN 0.145 nan 8.300 nan 0.000 0.478 29 Y N 0.692 120.760 120.300 -0.387 0.000 2.242 29 Y HA -0.169 4.380 4.550 -0.002 0.000 0.291 29 Y C 2.628 178.235 175.900 -0.488 0.000 1.137 29 Y CA 1.904 59.618 58.100 -0.644 0.000 1.181 29 Y CB -0.840 37.480 38.460 -0.234 0.000 0.989 29 Y HN 0.124 nan 8.280 nan 0.000 0.527 30 K N 0.198 120.545 120.400 -0.088 0.000 2.002 30 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 30 K C 1.683 178.206 176.600 -0.128 0.000 1.048 30 K CA 1.831 58.090 56.287 -0.047 0.000 0.930 30 K CB -0.113 32.377 32.500 -0.017 0.000 0.714 30 K HN 0.233 nan 8.250 nan 0.000 0.438 31 N N 1.110 119.691 118.700 -0.199 0.000 2.188 31 N HA -0.150 4.589 4.740 -0.002 0.000 0.184 31 N C 1.732 177.097 175.510 -0.242 0.000 1.018 31 N CA 0.747 53.687 53.050 -0.184 0.000 0.858 31 N CB -0.371 38.022 38.487 -0.157 0.000 0.989 31 N HN 0.146 nan 8.380 nan 0.000 0.426 32 L N 0.282 121.194 121.223 -0.518 0.000 1.989 32 L HA -0.091 4.247 4.340 -0.002 0.000 0.211 32 L C 1.707 178.403 176.870 -0.289 0.000 1.071 32 L CA 1.686 56.187 54.840 -0.565 0.000 0.749 32 L CB -0.745 40.540 42.059 -1.291 0.000 0.890 32 L HN -0.057 nan 8.230 nan 0.000 0.431 33 F N -0.200 119.637 119.950 -0.189 0.000 2.259 33 F HA 0.033 4.558 4.527 -0.003 0.000 0.298 33 F C 2.471 178.214 175.800 -0.095 0.000 1.088 33 F CA 0.728 58.652 58.000 -0.128 0.000 1.358 33 F CB -1.541 37.368 39.000 -0.151 0.000 1.040 33 F HN 0.212 nan 8.300 nan 0.000 0.505 34 A N 0.147 122.996 122.820 0.048 0.000 1.872 34 A HA -0.135 4.184 4.320 -0.002 0.000 0.214 34 A C 2.195 179.730 177.584 -0.082 0.000 1.187 34 A CA 1.240 53.271 52.037 -0.011 0.000 0.614 34 A CB -0.506 18.473 19.000 -0.035 0.000 0.826 34 A HN 0.292 nan 8.150 nan 0.000 0.442 35 K N -0.859 119.438 120.400 -0.171 0.000 2.288 35 K HA -0.019 4.299 4.320 -0.002 0.000 0.201 35 K C -0.204 175.972 176.600 -0.707 0.000 1.048 35 K CA 0.837 56.867 56.287 -0.428 0.000 0.956 35 K CB 0.013 32.195 32.500 -0.530 0.000 0.746 35 K HN 0.577 nan 8.250 nan 0.000 0.461 36 H N -0.654 118.413 119.070 -0.004 0.000 2.511 36 H HA 0.158 4.713 4.556 -0.002 0.000 0.228 36 H C -2.304 173.073 175.328 0.082 0.000 1.424 36 H CA -1.750 54.317 56.048 0.031 0.000 1.321 36 H CB 1.058 30.828 29.762 0.012 0.000 1.720 36 H HN -0.015 nan 8.280 nan 0.000 0.512 37 P HA -0.188 nan 4.420 nan 0.000 0.221 37 P C 1.775 179.147 177.300 0.121 0.000 1.145 37 P CA 1.068 64.231 63.100 0.103 0.000 0.795 37 P CB 0.368 32.093 31.700 0.041 0.000 0.775 38 E N 0.351 120.633 120.200 0.137 0.000 2.333 38 E HA -0.113 4.235 4.350 -0.002 0.000 0.198 38 E C 1.538 178.237 176.600 0.165 0.000 1.007 38 E CA 1.471 57.951 56.400 0.134 0.000 0.845 38 E CB -1.156 28.625 29.700 0.135 0.000 0.766 38 E HN 0.302 nan 8.360 nan 0.000 0.507 39 V N -1.987 118.057 119.914 0.216 0.000 3.590 39 V HA 0.185 4.303 4.120 -0.002 0.000 0.265 39 V C 2.251 178.542 176.094 0.328 0.000 1.239 39 V CA 0.249 62.692 62.300 0.239 0.000 1.117 39 V CB -0.475 31.487 31.823 0.231 0.000 0.818 39 V HN -0.056 nan 8.190 nan 0.000 0.451 40 R N 1.402 122.039 120.500 0.227 0.000 2.113 40 R HA -0.121 4.218 4.340 -0.002 0.000 0.244 40 R C -0.003 176.346 176.300 0.082 0.000 1.142 40 R CA 2.491 58.615 56.100 0.039 0.000 0.953 40 R CB -2.001 28.225 30.300 -0.123 0.000 0.860 40 R HN 0.507 nan 8.270 nan 0.000 0.438 41 P HA -0.145 nan 4.420 nan 0.000 0.219 41 P C 0.989 178.341 177.300 0.086 0.000 1.146 41 P CA 1.182 64.319 63.100 0.061 0.000 0.808 41 P CB -0.044 31.686 31.700 0.050 0.000 0.779 42 L N -3.193 118.102 121.223 0.118 0.000 2.291 42 L HA -0.046 4.292 4.340 -0.002 0.000 0.214 42 L C 1.095 177.930 176.870 -0.058 0.000 1.120 42 L CA 0.623 55.452 54.840 -0.019 0.000 0.799 42 L CB -0.487 41.472 42.059 -0.166 0.000 0.925 42 L HN -0.063 nan 8.230 nan 0.000 0.446 52 E N 2.868 123.054 120.200 -0.024 0.000 1.814 52 E HA 0.175 4.523 4.350 -0.002 0.000 0.264 52 E C -0.397 176.181 176.600 -0.036 0.000 1.179 52 E CA -0.074 56.313 56.400 -0.021 0.000 0.972 52 E CB 0.361 30.058 29.700 -0.005 0.000 1.077 52 E HN 0.060 nan 8.360 nan 0.000 0.417 53 Q N 2.790 122.555 119.800 -0.059 0.000 2.266 53 Q HA 0.393 4.731 4.340 -0.002 0.000 0.261 53 Q C -2.105 173.809 176.000 -0.144 0.000 0.985 53 Q CA -2.209 53.529 55.803 -0.108 0.000 0.873 53 Q CB 1.095 29.762 28.738 -0.120 0.000 1.306 53 Q HN 0.360 nan 8.270 nan 0.000 0.447 54 P HA 0.275 nan 4.420 nan 0.000 0.274 54 P C -0.130 176.874 177.300 -0.493 0.000 1.231 54 P CA -0.267 62.717 63.100 -0.194 0.000 0.790 54 P CB 1.224 32.929 31.700 0.009 0.000 0.951 55 K N 0.009 120.330 120.400 -0.132 0.000 2.589 55 K HA 0.215 4.533 4.320 -0.002 0.000 0.218 55 K C 1.293 178.051 176.600 0.264 0.000 1.468 55 K CA 0.160 56.467 56.287 0.032 0.000 1.002 55 K CB 0.302 32.819 32.500 0.029 0.000 1.200 55 K HN 0.440 nan 8.250 nan 0.000 0.614 56 A N 2.060 125.029 122.820 0.249 0.000 2.178 56 A HA 0.039 4.358 4.320 -0.002 0.000 0.211 56 A C 1.897 179.577 177.584 0.161 0.000 1.157 56 A CA 0.216 52.367 52.037 0.190 0.000 0.780 56 A CB -0.147 18.924 19.000 0.119 0.000 0.828 56 A HN 0.138 nan 8.150 nan 0.000 0.476 57 L N 0.273 121.623 121.223 0.212 0.000 1.956 57 L HA -0.232 4.107 4.340 -0.002 0.000 0.216 57 L C 2.521 179.266 176.870 -0.208 0.000 1.073 57 L CA 2.823 57.645 54.840 -0.030 0.000 0.762 57 L CB -1.387 40.554 42.059 -0.197 0.000 0.889 57 L HN 0.386 nan 8.230 nan 0.000 0.433 58 A N -0.329 122.286 122.820 -0.341 0.000 1.902 58 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 58 A C 2.137 179.642 177.584 -0.131 0.000 1.181 58 A CA 2.017 53.845 52.037 -0.348 0.000 0.623 58 A CB -0.408 18.374 19.000 -0.364 0.000 0.818 58 A HN 0.577 nan 8.150 nan 0.000 0.443 59 M N -0.490 119.085 119.600 -0.042 0.000 2.254 59 M HA -0.061 4.417 4.480 -0.002 0.000 0.265 59 M C 2.061 178.380 176.300 0.032 0.000 1.066 59 M CA 1.689 56.992 55.300 0.005 0.000 1.123 59 M CB -1.908 30.710 32.600 0.031 0.000 1.388 59 M HN 0.397 nan 8.290 nan 0.000 0.425 60 T N 0.930 115.506 114.554 0.037 0.000 2.821 60 T HA -0.051 4.298 4.350 -0.002 0.000 0.267 60 T C 2.101 176.860 174.700 0.099 0.000 1.046 60 T CA 1.087 63.233 62.100 0.075 0.000 1.139 60 T CB -0.220 68.700 68.868 0.086 0.000 0.871 60 T HN 0.137 nan 8.240 nan 0.000 0.454 61 V N 1.582 121.535 119.914 0.065 0.000 2.407 61 V HA -0.097 4.022 4.120 -0.002 0.000 0.248 61 V C 2.454 178.653 176.094 0.176 0.000 1.055 61 V CA 1.341 63.718 62.300 0.130 0.000 1.049 61 V CB -0.655 31.243 31.823 0.125 0.000 0.662 61 V HN 0.450 nan 8.190 nan 0.000 0.455 62 L N -0.010 121.283 121.223 0.117 0.000 2.046 62 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 62 L C 2.737 179.705 176.870 0.162 0.000 1.077 62 L CA 1.566 56.502 54.840 0.159 0.000 0.747 62 L CB -0.786 41.313 42.059 0.067 0.000 0.896 62 L HN 0.376 nan 8.230 nan 0.000 0.432 63 A N 0.009 122.899 122.820 0.117 0.000 1.902 63 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 63 A C 2.510 180.158 177.584 0.106 0.000 1.181 63 A CA 1.656 53.753 52.037 0.100 0.000 0.623 63 A CB -0.592 18.459 19.000 0.084 0.000 0.818 63 A HN 0.403 nan 8.150 nan 0.000 0.443 64 A N -0.210 122.688 122.820 0.130 0.000 1.930 64 A HA 0.218 4.536 4.320 -0.002 0.000 0.217 64 A C 2.467 180.110 177.584 0.099 0.000 1.175 64 A CA 1.861 53.970 52.037 0.120 0.000 0.627 64 A CB -0.899 18.207 19.000 0.176 0.000 0.815 64 A HN 1.004 nan 8.150 nan 0.000 0.443 65 A N -0.733 122.172 122.820 0.141 0.000 1.933 65 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 65 A C 2.130 179.751 177.584 0.063 0.000 1.175 65 A CA 2.047 54.147 52.037 0.106 0.000 0.628 65 A CB -0.496 18.660 19.000 0.259 0.000 0.814 65 A HN 0.541 nan 8.150 nan 0.000 0.444 66 Q N 0.713 120.575 119.800 0.102 0.000 2.181 66 Q HA -0.148 4.191 4.340 -0.002 0.000 0.205 66 Q C 0.755 176.777 176.000 0.037 0.000 0.980 66 Q CA 2.169 58.017 55.803 0.074 0.000 0.862 66 Q CB -0.526 28.261 28.738 0.082 0.000 0.905 66 Q HN 0.706 nan 8.270 nan 0.000 0.429 67 N N -0.412 118.309 118.700 0.035 0.000 2.322 67 N HA 0.098 4.836 4.740 -0.002 0.000 0.216 67 N C 0.483 175.992 175.510 -0.002 0.000 1.144 67 N CA -0.055 53.004 53.050 0.015 0.000 0.830 67 N CB 0.134 38.632 38.487 0.018 0.000 1.034 67 N HN 0.213 nan 8.380 nan 0.000 0.484 68 I N 1.057 121.620 120.570 -0.012 0.000 2.423 68 I HA -0.239 3.930 4.170 -0.002 0.000 0.254 68 I C 1.482 177.577 176.117 -0.037 0.000 1.151 68 I CA 1.608 62.888 61.300 -0.033 0.000 1.421 68 I CB 0.095 38.053 38.000 -0.070 0.000 1.079 68 I HN 0.238 nan 8.210 nan 0.000 0.431 69 E N -0.618 119.563 120.200 -0.031 0.000 2.478 69 E HA -0.023 4.325 4.350 -0.002 0.000 0.194 69 E C 0.234 176.818 176.600 -0.026 0.000 1.045 69 E CA 0.226 56.608 56.400 -0.030 0.000 0.868 69 E CB 0.011 29.695 29.700 -0.026 0.000 0.885 69 E HN 0.397 nan 8.360 nan 0.000 0.505 70 N N 0.145 118.831 118.700 -0.023 0.000 2.666 70 N HA 0.109 4.847 4.740 -0.002 0.000 0.253 70 N C 0.246 175.741 175.510 -0.026 0.000 1.621 70 N CA 0.024 53.060 53.050 -0.023 0.000 0.785 70 N CB 0.208 38.684 38.487 -0.018 0.000 1.332 70 N HN -0.078 nan 8.380 nan 0.000 0.514 71 L N 0.305 121.509 121.223 -0.032 0.000 2.187 71 L HA 0.009 4.348 4.340 -0.002 0.000 0.213 71 L C -0.744 176.093 176.870 -0.054 0.000 1.100 71 L CA 1.086 55.902 54.840 -0.041 0.000 0.765 71 L CB -0.873 41.157 42.059 -0.049 0.000 0.904 71 L HN 0.343 nan 8.230 nan 0.000 0.437 72 P HA -0.162 nan 4.420 nan 0.000 0.221 72 P C 1.419 178.690 177.300 -0.047 0.000 1.145 72 P CA 1.412 64.479 63.100 -0.055 0.000 0.795 72 P CB 0.003 31.676 31.700 -0.045 0.000 0.775 73 A N 0.239 123.038 122.820 -0.035 0.000 2.019 73 A HA -0.147 4.172 4.320 -0.002 0.000 0.219 73 A C 1.880 179.448 177.584 -0.028 0.000 1.164 73 A CA 1.485 53.506 52.037 -0.026 0.000 0.644 73 A CB -1.421 17.570 19.000 -0.016 0.000 0.805 73 A HN 0.412 nan 8.150 nan 0.000 0.449 74 I N -3.734 116.814 120.570 -0.036 0.000 3.904 74 I HA 0.245 4.414 4.170 -0.002 0.000 0.333 74 I C 1.167 177.239 176.117 -0.075 0.000 1.361 74 I CA -0.050 61.227 61.300 -0.037 0.000 1.116 74 I CB -0.025 37.967 38.000 -0.014 0.000 1.028 74 I HN 0.084 nan 8.210 nan 0.000 0.398 75 L N 1.281 122.451 121.223 -0.088 0.000 2.081 75 L HA -0.091 4.248 4.340 -0.002 0.000 0.212 75 L C -0.179 176.634 176.870 -0.095 0.000 1.080 75 L CA 1.717 56.489 54.840 -0.113 0.000 0.754 75 L CB -2.034 39.964 42.059 -0.102 0.000 0.893 75 L HN 0.311 nan 8.230 nan 0.000 0.433 76 P HA -0.157 nan 4.420 nan 0.000 0.217 76 P C 1.416 178.690 177.300 -0.043 0.000 1.150 76 P CA 1.700 64.772 63.100 -0.047 0.000 0.832 76 P CB 0.036 31.718 31.700 -0.030 0.000 0.787 77 A N -0.592 122.206 122.820 -0.038 0.000 1.854 77 A HA -0.116 4.203 4.320 -0.002 0.000 0.214 77 A C 2.314 179.875 177.584 -0.039 0.000 1.192 77 A CA 1.575 53.603 52.037 -0.015 0.000 0.611 77 A CB -1.632 17.378 19.000 0.017 0.000 0.832 77 A HN -0.020 nan 8.150 nan 0.000 0.442 78 V N 0.321 120.159 119.914 -0.127 0.000 2.324 78 V HA -0.322 3.797 4.120 -0.002 0.000 0.250 78 V C 2.565 178.529 176.094 -0.216 0.000 1.060 78 V CA 2.594 64.695 62.300 -0.331 0.000 1.042 78 V CB -0.737 30.717 31.823 -0.614 0.000 0.650 78 V HN 0.485 nan 8.190 nan 0.000 0.450 79 K N 0.204 120.514 120.400 -0.150 0.000 2.063 79 K HA -0.125 4.193 4.320 -0.002 0.000 0.208 79 K C 2.130 178.694 176.600 -0.061 0.000 1.048 79 K CA 1.272 57.498 56.287 -0.101 0.000 0.928 79 K CB -0.249 32.203 32.500 -0.081 0.000 0.713 79 K HN 0.388 nan 8.250 nan 0.000 0.442 80 K N 0.043 120.417 120.400 -0.043 0.000 2.167 80 K HA 0.012 4.331 4.320 -0.002 0.000 0.203 80 K C 2.138 178.720 176.600 -0.030 0.000 1.052 80 K CA 0.956 57.226 56.287 -0.028 0.000 0.956 80 K CB -0.130 32.360 32.500 -0.017 0.000 0.735 80 K HN 0.180 nan 8.250 nan 0.000 0.451 81 I N 1.580 122.140 120.570 -0.017 0.000 2.226 81 I HA -0.266 3.903 4.170 -0.002 0.000 0.245 81 I C 2.566 178.606 176.117 -0.130 0.000 1.100 81 I CA 1.065 62.324 61.300 -0.068 0.000 1.374 81 I CB -0.482 37.565 38.000 0.079 0.000 1.057 81 I HN 0.066 nan 8.210 nan 0.000 0.413 82 A N 0.468 123.293 122.820 0.008 0.000 1.917 82 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 82 A C 2.446 180.030 177.584 -0.000 0.000 1.182 82 A CA 2.001 54.077 52.037 0.066 0.000 0.633 82 A CB -1.019 17.992 19.000 0.018 0.000 0.819 82 A HN 0.262 nan 8.150 nan 0.000 0.448 83 V N 0.306 120.201 119.914 -0.031 0.000 2.343 83 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 83 V C 2.503 178.586 176.094 -0.019 0.000 1.051 83 V CA 2.162 64.439 62.300 -0.037 0.000 1.036 83 V CB -0.532 31.273 31.823 -0.030 0.000 0.654 83 V HN 0.457 nan 8.190 nan 0.000 0.451 84 K N -0.723 119.666 120.400 -0.019 0.000 2.103 84 K HA -0.103 4.216 4.320 -0.002 0.000 0.204 84 K C 1.977 178.621 176.600 0.073 0.000 1.052 84 K CA 1.409 57.699 56.287 0.005 0.000 0.945 84 K CB -0.548 31.944 32.500 -0.014 0.000 0.722 84 K HN 0.641 nan 8.250 nan 0.000 0.443 85 H N -0.348 118.723 119.070 0.002 0.000 2.353 85 H HA -0.087 4.467 4.556 -0.003 0.000 0.300 85 H C 2.270 177.594 175.328 -0.006 0.000 1.090 85 H CA 1.126 57.176 56.048 0.003 0.000 1.327 85 H CB 0.115 29.925 29.762 0.081 0.000 1.383 85 H HN 0.148 nan 8.280 nan 0.000 0.508 86 C N 0.367 119.673 119.300 0.011 0.000 2.435 86 C HA -0.122 4.337 4.460 -0.002 0.000 0.279 86 C C 2.726 177.744 174.990 0.046 0.000 1.321 86 C CA 0.860 59.749 59.018 -0.215 0.000 1.752 86 C CB -0.616 26.791 27.740 -0.556 0.000 1.959 86 C HN 0.630 nan 8.230 nan 0.000 0.500 87 Q N 0.815 120.638 119.800 0.037 0.000 2.167 87 Q HA -0.130 4.208 4.340 -0.002 0.000 0.202 87 Q C 2.109 178.151 176.000 0.071 0.000 0.970 87 Q CA 1.722 57.560 55.803 0.059 0.000 0.855 87 Q CB -0.146 28.611 28.738 0.032 0.000 0.911 87 Q HN 0.664 nan 8.270 nan 0.000 0.438 88 A N -0.501 122.356 122.820 0.061 0.000 2.132 88 A HA 0.281 4.600 4.320 -0.002 0.000 0.213 88 A C 1.436 179.046 177.584 0.044 0.000 1.154 88 A CA 0.893 52.941 52.037 0.018 0.000 0.753 88 A CB -0.087 18.875 19.000 -0.063 0.000 0.826 88 A HN 0.618 nan 8.150 nan 0.000 0.469 89 G N -1.259 107.625 108.800 0.140 0.000 2.131 89 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.201 89 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.201 89 G C 0.061 175.089 174.900 0.214 0.000 1.000 89 G CA -0.065 45.145 45.100 0.184 0.000 0.680 89 G HN 0.711 nan 8.290 nan 0.000 0.514 90 V N 0.730 120.762 119.914 0.196 0.000 2.585 90 V HA 0.526 4.644 4.120 -0.002 0.000 0.296 90 V C 0.964 177.302 176.094 0.407 0.000 1.035 90 V CA 0.767 63.178 62.300 0.186 0.000 1.084 90 V CB 1.111 32.867 31.823 -0.112 0.000 0.953 90 V HN 1.243 nan 8.190 nan 0.000 0.483 91 A N 4.125 127.255 122.820 0.517 0.000 2.354 91 A HA 0.818 5.137 4.320 -0.002 0.000 0.321 91 A C 1.121 178.865 177.584 0.266 0.000 1.125 91 A CA -0.034 52.134 52.037 0.219 0.000 0.799 91 A CB 1.469 20.402 19.000 -0.112 0.000 1.293 91 A HN 1.115 nan 8.150 nan 0.000 0.452 92 A N 0.660 123.616 122.820 0.227 0.000 1.948 92 A HA 0.093 4.412 4.320 -0.002 0.000 0.220 92 A C 2.143 179.861 177.584 0.223 0.000 1.177 92 A CA 2.571 54.759 52.037 0.251 0.000 0.636 92 A CB -0.908 18.153 19.000 0.102 0.000 0.815 92 A HN 1.832 nan 8.150 nan 0.000 0.449 93 A N -1.391 121.455 122.820 0.043 0.000 2.119 93 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 93 A C 1.706 179.285 177.584 -0.007 0.000 1.153 93 A CA 1.344 53.377 52.037 -0.007 0.000 0.692 93 A CB -0.837 18.106 19.000 -0.094 0.000 0.799 93 A HN 0.754 nan 8.150 nan 0.000 0.458 94 H N -2.581 116.536 119.070 0.077 0.000 2.428 94 H HA -0.102 4.453 4.556 -0.002 0.000 0.296 94 H C 1.607 176.898 175.328 -0.062 0.000 1.062 94 H CA 1.675 57.696 56.048 -0.046 0.000 1.350 94 H CB -0.156 29.509 29.762 -0.162 0.000 1.403 94 H HN 0.637 nan 8.280 nan 0.000 0.533 95 Y N 0.279 120.674 120.300 0.158 0.000 2.114 95 Y HA -0.171 4.378 4.550 -0.002 0.000 0.282 95 Y C -0.464 175.574 175.900 0.230 0.000 1.165 95 Y CA 1.172 59.383 58.100 0.186 0.000 1.148 95 Y CB -1.361 37.177 38.460 0.129 0.000 0.972 95 Y HN 0.270 nan 8.280 nan 0.000 0.504 96 P HA -0.132 nan 4.420 nan 0.000 0.220 96 P C 1.284 178.620 177.300 0.061 0.000 1.148 96 P CA 1.515 64.728 63.100 0.189 0.000 0.803 96 P CB -0.035 31.742 31.700 0.129 0.000 0.782 97 I N -1.474 119.096 120.570 -0.000 0.000 2.233 97 I HA -0.175 3.994 4.170 -0.002 0.000 0.243 97 I C 2.184 178.195 176.117 -0.176 0.000 1.093 97 I CA 1.171 62.368 61.300 -0.171 0.000 1.380 97 I CB -0.691 37.124 38.000 -0.309 0.000 1.067 97 I HN -0.213 nan 8.210 nan 0.000 0.413 98 V N 0.893 120.757 119.914 -0.083 0.000 2.407 98 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 98 V C 2.550 178.543 176.094 -0.168 0.000 1.055 98 V CA 2.153 64.451 62.300 -0.005 0.000 1.049 98 V CB -1.392 30.454 31.823 0.039 0.000 0.662 98 V HN 0.588 nan 8.190 nan 0.000 0.455 99 G N -0.798 107.776 108.800 -0.376 0.000 2.440 99 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.218 99 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.218 99 G C 1.459 176.130 174.900 -0.381 0.000 1.154 99 G CA 0.926 45.473 45.100 -0.921 0.000 0.767 99 G HN 0.573 nan 8.290 nan 0.000 0.552 100 Q N -0.164 119.539 119.800 -0.162 0.000 2.050 100 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 100 Q C 2.477 178.444 176.000 -0.056 0.000 0.980 100 Q CA 1.245 57.004 55.803 -0.074 0.000 0.840 100 Q CB -0.103 28.625 28.738 -0.017 0.000 0.898 100 Q HN 0.304 nan 8.270 nan 0.000 0.424 101 E N 0.623 120.801 120.200 -0.037 0.000 2.208 101 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 101 E C 1.911 178.577 176.600 0.109 0.000 0.988 101 E CA 0.431 56.834 56.400 0.005 0.000 0.828 101 E CB -0.135 29.494 29.700 -0.119 0.000 0.763 101 E HN 0.197 nan 8.360 nan 0.000 0.478 102 L N 0.646 121.905 121.223 0.059 0.000 2.005 102 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 102 L C 2.061 178.846 176.870 -0.141 0.000 1.072 102 L CA 1.364 56.134 54.840 -0.117 0.000 0.744 102 L CB -0.634 41.171 42.059 -0.424 0.000 0.895 102 L HN 0.086 nan 8.230 nan 0.000 0.433 103 L N -0.118 121.019 121.223 -0.143 0.000 2.079 103 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 103 L C 2.527 179.354 176.870 -0.072 0.000 1.081 103 L CA 1.964 56.750 54.840 -0.091 0.000 0.752 103 L CB -2.201 39.832 42.059 -0.043 0.000 0.896 103 L HN 0.511 nan 8.230 nan 0.000 0.433 104 G N -0.762 108.007 108.800 -0.052 0.000 2.418 104 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.217 104 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.217 104 G C 1.760 176.626 174.900 -0.057 0.000 1.158 104 G CA 0.966 46.041 45.100 -0.043 0.000 0.771 104 G HN 0.502 nan 8.290 nan 0.000 0.545 105 A N 0.829 123.616 122.820 -0.055 0.000 1.877 105 A HA 0.050 4.369 4.320 -0.002 0.000 0.216 105 A C 2.394 179.905 177.584 -0.122 0.000 1.186 105 A CA 1.259 53.257 52.037 -0.066 0.000 0.620 105 A CB -0.379 18.605 19.000 -0.026 0.000 0.822 105 A HN 0.368 nan 8.150 nan 0.000 0.443 106 I N -0.422 120.043 120.570 -0.175 0.000 2.264 106 I HA -0.298 3.870 4.170 -0.002 0.000 0.248 106 I C 2.538 178.541 176.117 -0.191 0.000 1.111 106 I CA 2.002 63.149 61.300 -0.256 0.000 1.382 106 I CB -0.246 37.533 38.000 -0.369 0.000 1.060 106 I HN 0.469 nan 8.210 nan 0.000 0.418 107 K N 1.500 121.824 120.400 -0.127 0.000 2.001 107 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 107 K C 1.910 178.457 176.600 -0.089 0.000 1.048 107 K CA 1.542 57.778 56.287 -0.086 0.000 0.932 107 K CB -0.065 32.403 32.500 -0.053 0.000 0.715 107 K HN 0.266 nan 8.250 nan 0.000 0.437 108 E N 0.135 120.284 120.200 -0.086 0.000 2.085 108 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 108 E C 2.048 178.577 176.600 -0.120 0.000 0.994 108 E CA 1.462 57.813 56.400 -0.083 0.000 0.801 108 E CB -0.046 29.616 29.700 -0.063 0.000 0.743 108 E HN 0.101 nan 8.360 nan 0.000 0.453 109 V N 1.285 121.102 119.914 -0.162 0.000 2.427 109 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 109 V C 2.178 178.097 176.094 -0.293 0.000 1.051 109 V CA 1.339 63.480 62.300 -0.264 0.000 1.048 109 V CB -0.259 31.384 31.823 -0.300 0.000 0.666 109 V HN 0.268 nan 8.190 nan 0.000 0.456 110 L N -0.606 120.492 121.223 -0.208 0.000 2.291 110 L HA 0.145 4.483 4.340 -0.002 0.000 0.214 110 L C 1.822 178.624 176.870 -0.113 0.000 1.120 110 L CA 0.847 55.590 54.840 -0.162 0.000 0.799 110 L CB -0.944 41.052 42.059 -0.106 0.000 0.925 110 L HN 0.557 nan 8.230 nan 0.000 0.446 111 G N 0.623 109.362 108.800 -0.103 0.000 2.622 111 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.307 111 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.307 111 G C 0.565 175.441 174.900 -0.041 0.000 1.226 111 G CA 0.474 45.534 45.100 -0.067 0.000 0.997 111 G HN 0.305 nan 8.290 nan 0.000 0.551 112 D N 1.475 121.858 120.400 -0.028 0.000 2.350 112 D HA 0.153 4.791 4.640 -0.002 0.000 0.216 112 D C 2.429 178.725 176.300 -0.006 0.000 0.968 112 D CA 1.288 55.280 54.000 -0.013 0.000 0.894 112 D CB -0.303 40.493 40.800 -0.007 0.000 0.909 112 D HN 0.675 nan 8.370 nan 0.000 0.520 113 A N 0.611 123.425 122.820 -0.011 0.000 2.178 113 A HA 0.269 4.587 4.320 -0.002 0.000 0.211 113 A C 1.759 179.348 177.584 0.008 0.000 1.157 113 A CA 0.364 52.403 52.037 0.002 0.000 0.780 113 A CB 0.079 19.078 19.000 -0.001 0.000 0.828 113 A HN 0.116 nan 8.150 nan 0.000 0.476 114 A N 1.789 124.605 122.820 -0.006 0.000 2.863 114 A HA 0.370 4.689 4.320 -0.002 0.000 0.246 114 A C 1.083 178.678 177.584 0.019 0.000 1.772 114 A CA 0.592 52.629 52.037 -0.001 0.000 1.456 114 A CB -1.950 17.036 19.000 -0.023 0.000 0.930 114 A HN 0.670 nan 8.150 nan 0.000 0.630 115 T N -2.334 112.240 114.554 0.033 0.000 2.937 115 T HA 0.042 4.390 4.350 -0.002 0.000 0.316 115 T C 0.537 175.265 174.700 0.047 0.000 1.079 115 T CA 0.232 62.354 62.100 0.037 0.000 1.131 115 T CB 0.588 69.479 68.868 0.038 0.000 1.000 115 T HN 0.393 nan 8.240 nan 0.000 0.549 116 D N 1.747 122.169 120.400 0.037 0.000 2.117 116 D HA -0.078 4.561 4.640 -0.002 0.000 0.197 116 D C 1.626 177.956 176.300 0.048 0.000 0.987 116 D CA 1.313 55.337 54.000 0.039 0.000 0.829 116 D CB -0.278 40.539 40.800 0.028 0.000 0.961 116 D HN 0.691 nan 8.370 nan 0.000 0.460 117 D N 0.060 120.486 120.400 0.042 0.000 2.144 117 D HA -0.073 4.565 4.640 -0.002 0.000 0.199 117 D C 2.202 178.538 176.300 0.060 0.000 0.984 117 D CA 0.343 54.367 54.000 0.040 0.000 0.834 117 D CB -0.134 40.683 40.800 0.028 0.000 0.955 117 D HN 0.269 nan 8.370 nan 0.000 0.465 118 I N 0.168 120.790 120.570 0.088 0.000 2.163 118 I HA -0.199 3.970 4.170 -0.002 0.000 0.240 118 I C 2.276 178.538 176.117 0.242 0.000 1.081 118 I CA 0.647 62.041 61.300 0.156 0.000 1.353 118 I CB -0.096 38.001 38.000 0.161 0.000 1.054 118 I HN 0.010 nan 8.210 nan 0.000 0.407 119 L N 0.429 121.758 121.223 0.177 0.000 2.042 119 L HA -0.266 4.073 4.340 -0.002 0.000 0.210 119 L C 2.088 179.059 176.870 0.167 0.000 1.076 119 L CA 1.484 56.430 54.840 0.176 0.000 0.749 119 L CB -0.791 41.322 42.059 0.091 0.000 0.893 119 L HN 0.287 nan 8.230 nan 0.000 0.432 120 D N 0.154 120.618 120.400 0.107 0.000 2.144 120 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 120 D C 2.205 178.541 176.300 0.061 0.000 0.978 120 D CA 1.325 55.371 54.000 0.077 0.000 0.833 120 D CB -0.095 40.734 40.800 0.048 0.000 0.961 120 D HN 0.299 nan 8.370 nan 0.000 0.470 121 A N -0.198 122.641 122.820 0.033 0.000 1.969 121 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 121 A C 1.970 179.468 177.584 -0.144 0.000 1.169 121 A CA 0.817 52.804 52.037 -0.083 0.000 0.635 121 A CB -1.051 17.855 19.000 -0.157 0.000 0.810 121 A HN 0.280 nan 8.150 nan 0.000 0.445 122 W N -0.044 121.275 121.300 0.033 0.000 2.388 122 W HA 0.041 4.701 4.660 -0.001 0.000 0.294 122 W C 2.488 179.054 176.519 0.077 0.000 1.212 122 W CA 1.182 58.554 57.345 0.045 0.000 1.271 122 W CB -0.401 29.072 29.460 0.022 0.000 1.126 122 W HN 0.377 nan 8.180 nan 0.000 0.535 123 G N 0.527 109.475 108.800 0.247 0.000 2.421 123 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.216 123 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.216 123 G C 1.424 176.431 174.900 0.179 0.000 1.171 123 G CA 1.129 46.350 45.100 0.203 0.000 0.775 123 G HN 0.224 nan 8.290 nan 0.000 0.543 124 K N 0.707 121.161 120.400 0.089 0.000 2.097 124 K HA 0.091 4.410 4.320 -0.002 0.000 0.206 124 K C 2.910 179.522 176.600 0.020 0.000 1.049 124 K CA 0.967 57.278 56.287 0.039 0.000 0.933 124 K CB -0.209 32.285 32.500 -0.009 0.000 0.717 124 K HN 0.269 nan 8.250 nan 0.000 0.442 125 A N 1.034 123.844 122.820 -0.015 0.000 1.898 125 A HA -0.198 4.120 4.320 -0.002 0.000 0.216 125 A C 2.110 179.735 177.584 0.069 0.000 1.181 125 A CA 1.254 53.261 52.037 -0.051 0.000 0.620 125 A CB -0.761 18.079 19.000 -0.266 0.000 0.819 125 A HN 0.428 nan 8.150 nan 0.000 0.442 126 Y N 1.041 121.399 120.300 0.098 0.000 2.181 126 Y HA -0.076 4.473 4.550 -0.002 0.000 0.288 126 Y C 2.378 178.337 175.900 0.098 0.000 1.146 126 Y CA 1.375 59.553 58.100 0.130 0.000 1.164 126 Y CB -0.861 37.686 38.460 0.146 0.000 0.982 126 Y HN 0.215 nan 8.280 nan 0.000 0.515 127 G N -0.022 108.785 108.800 0.012 0.000 2.491 127 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.218 127 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.218 127 G C 1.768 176.595 174.900 -0.122 0.000 1.180 127 G CA 1.812 46.879 45.100 -0.055 0.000 0.774 127 G HN 0.375 nan 8.290 nan 0.000 0.562 128 V N 1.018 120.889 119.914 -0.072 0.000 2.332 128 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 128 V C 2.813 178.861 176.094 -0.077 0.000 1.055 128 V CA 1.794 64.054 62.300 -0.067 0.000 1.038 128 V CB -0.360 31.432 31.823 -0.051 0.000 0.651 128 V HN 0.415 nan 8.190 nan 0.000 0.450 129 I N 0.127 120.647 120.570 -0.084 0.000 2.252 129 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 129 I C 2.640 178.758 176.117 0.001 0.000 1.102 129 I CA 1.371 62.665 61.300 -0.010 0.000 1.385 129 I CB -0.577 37.443 38.000 0.033 0.000 1.064 129 I HN 0.270 nan 8.210 nan 0.000 0.414 130 A N 0.474 123.137 122.820 -0.262 0.000 1.940 130 A HA -0.257 4.062 4.320 -0.002 0.000 0.219 130 A C 1.929 179.356 177.584 -0.261 0.000 1.176 130 A CA 2.075 53.924 52.037 -0.314 0.000 0.631 130 A CB -0.637 18.047 19.000 -0.527 0.000 0.814 130 A HN 0.352 nan 8.150 nan 0.000 0.446 131 D N -0.196 120.094 120.400 -0.183 0.000 2.158 131 D HA -0.123 4.515 4.640 -0.002 0.000 0.197 131 D C 2.032 178.264 176.300 -0.113 0.000 0.995 131 D CA 1.519 55.434 54.000 -0.141 0.000 0.846 131 D CB -0.354 40.390 40.800 -0.093 0.000 0.941 131 D HN 0.282 nan 8.370 nan 0.000 0.456 132 V N 0.245 120.112 119.914 -0.079 0.000 2.307 132 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 132 V C 2.161 178.178 176.094 -0.129 0.000 1.045 132 V CA 1.229 63.460 62.300 -0.115 0.000 1.024 132 V CB -0.637 31.087 31.823 -0.165 0.000 0.651 132 V HN 0.057 nan 8.190 nan 0.000 0.449 133 F N -0.157 119.707 119.950 -0.142 0.000 2.146 133 F HA -0.072 4.454 4.527 -0.002 0.000 0.298 133 F C 2.211 177.919 175.800 -0.153 0.000 1.096 133 F CA 1.530 59.483 58.000 -0.078 0.000 1.275 133 F CB -0.480 38.548 39.000 0.048 0.000 1.008 133 F HN 0.027 nan 8.300 nan 0.000 0.480 134 I N -0.498 119.962 120.570 -0.183 0.000 2.163 134 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 134 I C 2.549 178.641 176.117 -0.041 0.000 1.085 134 I CA 1.302 62.479 61.300 -0.205 0.000 1.347 134 I CB -0.452 37.354 38.000 -0.323 0.000 1.044 134 I HN 0.196 nan 8.210 nan 0.000 0.408 135 Q N 0.117 119.884 119.800 -0.056 0.000 2.079 135 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 135 Q C 2.480 178.469 176.000 -0.019 0.000 0.974 135 Q CA 1.347 57.133 55.803 -0.029 0.000 0.840 135 Q CB -0.225 28.486 28.738 -0.045 0.000 0.898 135 Q HN 0.400 nan 8.270 nan 0.000 0.430 136 V N 1.299 121.187 119.914 -0.043 0.000 2.343 136 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 136 V C 2.012 178.092 176.094 -0.022 0.000 1.051 136 V CA 1.937 64.207 62.300 -0.049 0.000 1.036 136 V CB -0.440 31.319 31.823 -0.107 0.000 0.654 136 V HN 0.377 nan 8.190 nan 0.000 0.451 137 E N 0.067 120.275 120.200 0.013 0.000 2.106 137 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 137 E C 2.315 178.933 176.600 0.029 0.000 0.984 137 E CA 1.147 57.524 56.400 -0.038 0.000 0.806 137 E CB -0.343 29.394 29.700 0.063 0.000 0.750 137 E HN 0.607 nan 8.360 nan 0.000 0.458 138 A N 1.825 124.731 122.820 0.144 0.000 1.883 138 A HA -0.248 4.071 4.320 -0.002 0.000 0.217 138 A C 1.745 179.419 177.584 0.150 0.000 1.186 138 A CA 1.847 54.011 52.037 0.213 0.000 0.624 138 A CB -0.451 18.622 19.000 0.122 0.000 0.822 138 A HN 0.116 nan 8.150 nan 0.000 0.444 139 D N 0.009 120.449 120.400 0.067 0.000 2.123 139 D HA -0.126 4.512 4.640 -0.002 0.000 0.196 139 D C 1.962 178.283 176.300 0.035 0.000 0.992 139 D CA 1.082 55.106 54.000 0.040 0.000 0.833 139 D CB -0.329 40.476 40.800 0.008 0.000 0.954 139 D HN 0.450 nan 8.370 nan 0.000 0.455 140 L N -0.209 121.011 121.223 -0.006 0.000 2.093 140 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 140 L C 2.474 179.358 176.870 0.024 0.000 1.085 140 L CA 0.802 55.619 54.840 -0.038 0.000 0.755 140 L CB -0.351 41.626 42.059 -0.137 0.000 0.904 140 L HN 0.027 nan 8.230 nan 0.000 0.435 141 Y N 0.025 120.349 120.300 0.040 0.000 2.165 141 Y HA -0.255 4.293 4.550 -0.003 0.000 0.286 141 Y C 2.635 178.550 175.900 0.026 0.000 1.155 141 Y CA 1.072 59.194 58.100 0.038 0.000 1.164 141 Y CB -0.866 37.620 38.460 0.044 0.000 0.978 141 Y HN 0.136 nan 8.280 nan 0.000 0.513 142 A N -0.323 122.612 122.820 0.192 0.000 1.933 142 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 142 A C 2.128 179.757 177.584 0.075 0.000 1.175 142 A CA 1.676 53.775 52.037 0.104 0.000 0.628 142 A CB -0.668 18.377 19.000 0.075 0.000 0.814 142 A HN 0.540 nan 8.150 nan 0.000 0.444 143 Q N -0.752 119.086 119.800 0.064 0.000 2.170 143 Q HA -0.092 4.247 4.340 -0.002 0.000 0.203 143 Q C 2.300 178.329 176.000 0.048 0.000 0.976 143 Q CA 1.108 56.936 55.803 0.042 0.000 0.858 143 Q CB -0.362 28.391 28.738 0.025 0.000 0.907 143 Q HN 0.700 nan 8.270 nan 0.000 0.433 144 A N 0.774 123.637 122.820 0.071 0.000 2.070 144 A HA -0.038 4.280 4.320 -0.002 0.000 0.220 144 A C 1.353 178.972 177.584 0.059 0.000 1.159 144 A CA 1.056 53.135 52.037 0.070 0.000 0.656 144 A CB -0.431 18.634 19.000 0.108 0.000 0.800 144 A HN 0.245 nan 8.150 nan 0.000 0.453 145 V N 0.000 119.948 119.914 0.057 0.000 2.409 145 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 145 V CA 0.000 62.325 62.300 0.041 0.000 1.235 145 V CB 0.000 31.846 31.823 0.039 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556