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 1B_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDAITSVIN SSDVQGKYLD ASAIQKLKAY FATGELRVRA ATTISANAAN DATA SEQUENCE IVKEAVAKSL LYXSDVTRPG GXXXMYTTRR YAACIRDLDY YLRYATYAML DATA SEQUENCE AGDPSILDER VLNGLKETYN SLGVPIGATV QAIQAMKEVT AGLVGGGAGK DATA SEQUENCE XXXXXXXXXX EMGIYFDYIC SGLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 Q N 1.239 120.998 119.800 -0.068 0.000 2.345 2 Q HA 0.601 4.938 4.340 -0.004 0.000 0.268 2 Q C -1.539 174.391 176.000 -0.117 0.000 1.054 2 Q CA -0.876 54.876 55.803 -0.086 0.000 0.835 2 Q CB 2.604 31.295 28.738 -0.078 0.000 1.339 2 Q HN 0.782 nan 8.270 nan 0.000 0.447 3 D N -0.272 120.036 120.400 -0.153 0.000 2.569 3 D HA 0.414 5.052 4.640 -0.004 0.000 0.266 3 D C 0.425 176.549 176.300 -0.293 0.000 1.164 3 D CA -0.589 53.279 54.000 -0.221 0.000 1.071 3 D CB 0.482 41.143 40.800 -0.232 0.000 1.183 3 D HN 0.457 nan 8.370 nan 0.000 0.613 4 A N -0.270 122.266 122.820 -0.473 0.000 2.019 4 A HA -0.096 4.222 4.320 -0.004 0.000 0.219 4 A C 1.962 179.279 177.584 -0.445 0.000 1.164 4 A CA 1.026 52.769 52.037 -0.490 0.000 0.644 4 A CB -0.833 17.747 19.000 -0.700 0.000 0.805 4 A HN 0.557 nan 8.150 nan 0.000 0.449 5 I N 0.322 120.601 120.570 -0.484 0.000 2.206 5 I HA -0.151 4.017 4.170 -0.004 0.000 0.239 5 I C 2.845 178.859 176.117 -0.172 0.000 1.078 5 I CA 2.164 63.284 61.300 -0.300 0.000 1.367 5 I CB -1.993 35.878 38.000 -0.216 0.000 1.078 5 I HN 0.513 nan 8.210 nan 0.000 0.413 6 T N -1.751 112.712 114.554 -0.151 0.000 2.881 6 T HA -0.153 4.194 4.350 -0.004 0.000 0.270 6 T C 2.080 176.723 174.700 -0.096 0.000 1.068 6 T CA 1.607 63.647 62.100 -0.101 0.000 1.131 6 T CB -0.571 68.244 68.868 -0.089 0.000 0.871 6 T HN 0.227 nan 8.240 nan 0.000 0.479 7 S N 0.356 115.984 115.700 -0.120 0.000 2.368 7 S HA -0.073 4.395 4.470 -0.004 0.000 0.225 7 S C 2.018 176.571 174.600 -0.078 0.000 1.030 7 S CA 1.232 59.375 58.200 -0.096 0.000 0.999 7 S CB -0.626 62.506 63.200 -0.112 0.000 0.844 7 S HN 0.432 nan 8.310 nan 0.000 0.459 8 V N 1.677 121.537 119.914 -0.090 0.000 2.453 8 V HA -0.046 4.072 4.120 -0.004 0.000 0.247 8 V C 2.244 178.308 176.094 -0.049 0.000 1.048 8 V CA 1.561 63.822 62.300 -0.065 0.000 1.049 8 V CB -0.542 31.237 31.823 -0.073 0.000 0.672 8 V HN 0.496 nan 8.190 nan 0.000 0.457 9 I N 0.562 121.099 120.570 -0.055 0.000 2.226 9 I HA -0.279 3.888 4.170 -0.004 0.000 0.245 9 I C 2.475 178.566 176.117 -0.043 0.000 1.100 9 I CA 1.988 63.261 61.300 -0.044 0.000 1.374 9 I CB -0.504 37.469 38.000 -0.044 0.000 1.057 9 I HN 0.452 nan 8.210 nan 0.000 0.413 10 N N 0.684 119.357 118.700 -0.046 0.000 2.120 10 N HA -0.195 4.543 4.740 -0.004 0.000 0.188 10 N C 1.936 177.426 175.510 -0.032 0.000 1.024 10 N CA 1.815 54.842 53.050 -0.039 0.000 0.852 10 N CB 0.111 38.574 38.487 -0.040 0.000 1.003 10 N HN 0.345 nan 8.380 nan 0.000 0.424 11 S N -0.495 115.186 115.700 -0.031 0.000 2.423 11 S HA 0.013 4.481 4.470 -0.004 0.000 0.231 11 S C 2.095 176.685 174.600 -0.018 0.000 1.014 11 S CA 0.795 58.982 58.200 -0.022 0.000 0.965 11 S CB -0.083 63.105 63.200 -0.020 0.000 0.785 11 S HN 0.189 nan 8.310 nan 0.000 0.495 12 S N 1.956 117.644 115.700 -0.021 0.000 2.357 12 S HA -0.061 4.406 4.470 -0.004 0.000 0.221 12 S C 1.679 176.264 174.600 -0.026 0.000 1.031 12 S CA 1.240 59.431 58.200 -0.016 0.000 0.982 12 S CB -0.585 62.605 63.200 -0.016 0.000 0.853 12 S HN 0.656 nan 8.310 nan 0.000 0.458 13 D N 1.453 121.830 120.400 -0.037 0.000 2.123 13 D HA -0.123 4.515 4.640 -0.004 0.000 0.196 13 D C 1.916 178.198 176.300 -0.031 0.000 0.992 13 D CA 1.511 55.484 54.000 -0.044 0.000 0.833 13 D CB -0.195 40.576 40.800 -0.047 0.000 0.954 13 D HN 0.305 nan 8.370 nan 0.000 0.455 14 V N -1.676 118.224 119.914 -0.024 0.000 2.867 14 V HA -0.147 3.971 4.120 -0.004 0.000 0.260 14 V C 1.594 177.681 176.094 -0.012 0.000 1.099 14 V CA 1.476 63.766 62.300 -0.017 0.000 1.122 14 V CB -0.792 31.022 31.823 -0.014 0.000 0.708 14 V HN 0.208 nan 8.190 nan 0.000 0.490 15 Q N 0.717 120.511 119.800 -0.010 0.000 2.319 15 Q HA 0.376 4.713 4.340 -0.004 0.000 0.209 15 Q C 1.596 177.597 176.000 0.001 0.000 0.884 15 Q CA 0.429 56.231 55.803 -0.001 0.000 0.938 15 Q CB 0.768 29.509 28.738 0.004 0.000 1.098 15 Q HN 0.855 nan 8.270 nan 0.000 0.517 16 G N 2.078 110.871 108.800 -0.010 0.000 2.198 16 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.260 16 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.260 16 G C -0.287 174.615 174.900 0.003 0.000 1.025 16 G CA 0.335 45.426 45.100 -0.014 0.000 0.769 16 G HN 0.172 nan 8.290 nan 0.000 0.507 17 K N -0.773 119.633 120.400 0.009 0.000 2.156 17 K HA 0.576 4.894 4.320 -0.004 0.000 0.254 17 K C -0.057 176.578 176.600 0.059 0.000 0.950 17 K CA -0.977 55.349 56.287 0.065 0.000 0.849 17 K CB 1.294 33.832 32.500 0.063 0.000 1.100 17 K HN 0.117 nan 8.250 nan 0.000 0.434 18 Y N 1.167 121.469 120.300 0.003 0.000 2.330 18 Y HA 0.030 4.577 4.550 -0.005 0.000 0.341 18 Y C 0.766 176.670 175.900 0.007 0.000 1.278 18 Y CA -0.170 57.933 58.100 0.005 0.000 1.453 18 Y CB 0.384 38.847 38.460 0.007 0.000 1.342 18 Y HN 0.305 nan 8.280 nan 0.000 0.590 19 L N 2.604 123.929 121.223 0.170 0.000 2.559 19 L HA -0.048 4.290 4.340 -0.004 0.000 0.274 19 L C 0.072 177.000 176.870 0.097 0.000 1.205 19 L CA 0.405 55.306 54.840 0.102 0.000 0.907 19 L CB -0.167 41.944 42.059 0.087 0.000 1.153 19 L HN 0.650 nan 8.230 nan 0.000 0.490 20 D N 1.335 121.774 120.400 0.066 0.000 2.398 20 D HA 0.278 4.916 4.640 -0.004 0.000 0.247 20 D C 0.841 177.166 176.300 0.042 0.000 1.227 20 D CA 0.439 54.469 54.000 0.049 0.000 0.980 20 D CB 1.128 41.950 40.800 0.036 0.000 1.106 20 D HN 0.582 nan 8.370 nan 0.000 0.493 21 A N 0.069 122.909 122.820 0.033 0.000 1.929 21 A HA -0.108 4.209 4.320 -0.004 0.000 0.216 21 A C 2.049 179.650 177.584 0.029 0.000 1.176 21 A CA 1.506 53.561 52.037 0.031 0.000 0.628 21 A CB -0.700 18.314 19.000 0.023 0.000 0.816 21 A HN 0.421 nan 8.150 nan 0.000 0.444 22 S N -0.229 115.485 115.700 0.024 0.000 2.368 22 S HA -0.034 4.434 4.470 -0.004 0.000 0.225 22 S C 2.172 176.783 174.600 0.017 0.000 1.030 22 S CA 1.564 59.775 58.200 0.019 0.000 0.999 22 S CB -0.442 62.767 63.200 0.015 0.000 0.844 22 S HN 0.775 nan 8.310 nan 0.000 0.459 23 A N 1.204 124.036 122.820 0.020 0.000 1.898 23 A HA 0.055 4.373 4.320 -0.004 0.000 0.216 23 A C 2.100 179.696 177.584 0.020 0.000 1.181 23 A CA 1.414 53.459 52.037 0.014 0.000 0.620 23 A CB -0.752 18.259 19.000 0.019 0.000 0.819 23 A HN 0.615 nan 8.150 nan 0.000 0.442 24 I N -0.508 120.084 120.570 0.038 0.000 2.361 24 I HA -0.283 3.884 4.170 -0.004 0.000 0.251 24 I C 2.727 178.877 176.117 0.055 0.000 1.133 24 I CA 1.582 62.916 61.300 0.057 0.000 1.413 24 I CB -0.207 37.833 38.000 0.065 0.000 1.073 24 I HN 0.534 nan 8.210 nan 0.000 0.424 25 Q N 1.337 121.160 119.800 0.039 0.000 2.079 25 Q HA -0.229 4.108 4.340 -0.004 0.000 0.200 25 Q C 2.121 178.137 176.000 0.025 0.000 0.974 25 Q CA 1.509 57.334 55.803 0.036 0.000 0.840 25 Q CB 0.104 28.858 28.738 0.027 0.000 0.898 25 Q HN 0.431 nan 8.270 nan 0.000 0.430 26 K N 0.157 120.561 120.400 0.008 0.000 2.097 26 K HA -0.127 4.191 4.320 -0.004 0.000 0.206 26 K C 2.176 178.747 176.600 -0.048 0.000 1.049 26 K CA 1.160 57.439 56.287 -0.013 0.000 0.933 26 K CB -0.094 32.391 32.500 -0.026 0.000 0.717 26 K HN 0.275 nan 8.250 nan 0.000 0.442 27 L N 1.057 122.242 121.223 -0.062 0.000 2.027 27 L HA -0.192 4.146 4.340 -0.004 0.000 0.206 27 L C 2.322 179.074 176.870 -0.198 0.000 1.074 27 L CA 1.421 56.147 54.840 -0.191 0.000 0.745 27 L CB -0.357 41.677 42.059 -0.040 0.000 0.898 27 L HN 0.134 nan 8.230 nan 0.000 0.433 28 K N 0.064 120.508 120.400 0.074 0.000 2.097 28 K HA -0.144 4.174 4.320 -0.004 0.000 0.206 28 K C 2.209 178.876 176.600 0.111 0.000 1.049 28 K CA 1.308 57.717 56.287 0.203 0.000 0.933 28 K CB -0.242 32.356 32.500 0.163 0.000 0.717 28 K HN 0.283 nan 8.250 nan 0.000 0.442 29 A N 0.603 123.450 122.820 0.046 0.000 1.933 29 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 29 A C 2.046 179.643 177.584 0.022 0.000 1.175 29 A CA 1.316 53.374 52.037 0.036 0.000 0.628 29 A CB -0.657 18.362 19.000 0.031 0.000 0.814 29 A HN 0.445 nan 8.150 nan 0.000 0.444 30 Y N -0.604 119.608 120.300 -0.146 0.000 2.184 30 Y HA -0.134 4.414 4.550 -0.003 0.000 0.290 30 Y C 1.874 177.716 175.900 -0.097 0.000 1.129 30 Y CA 1.527 59.521 58.100 -0.177 0.000 1.144 30 Y CB -0.436 37.834 38.460 -0.317 0.000 0.995 30 Y HN 0.248 nan 8.280 nan 0.000 0.513 31 F N 0.461 120.386 119.950 -0.041 0.000 2.126 31 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 31 F C 2.687 178.403 175.800 -0.139 0.000 1.096 31 F CA 1.214 59.151 58.000 -0.105 0.000 1.255 31 F CB -1.531 37.476 39.000 0.012 0.000 0.997 31 F HN 0.173 nan 8.300 nan 0.000 0.479 32 A N -0.210 122.668 122.820 0.097 0.000 1.908 32 A HA -0.235 4.082 4.320 -0.004 0.000 0.218 32 A C 2.184 179.749 177.584 -0.032 0.000 1.181 32 A CA 2.473 54.530 52.037 0.033 0.000 0.627 32 A CB -1.449 17.573 19.000 0.036 0.000 0.818 32 A HN 0.439 nan 8.150 nan 0.000 0.445 33 T N -3.412 111.085 114.554 -0.095 0.000 3.129 33 T HA 0.268 4.615 4.350 -0.004 0.000 0.251 33 T C 1.654 176.243 174.700 -0.186 0.000 1.117 33 T CA 1.006 63.036 62.100 -0.117 0.000 1.034 33 T CB -0.110 68.695 68.868 -0.105 0.000 0.968 33 T HN 0.380 nan 8.240 nan 0.000 0.526 34 G N 1.715 110.363 108.800 -0.253 0.000 2.469 34 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.219 34 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.219 34 G C 1.355 176.187 174.900 -0.113 0.000 1.150 34 G CA 0.969 45.914 45.100 -0.257 0.000 0.763 34 G HN 0.642 nan 8.290 nan 0.000 0.561 35 E N -0.357 119.804 120.200 -0.066 0.000 2.072 35 E HA -0.093 4.255 4.350 -0.004 0.000 0.191 35 E C 2.408 178.991 176.600 -0.028 0.000 0.985 35 E CA 0.689 57.068 56.400 -0.034 0.000 0.801 35 E CB -0.186 29.501 29.700 -0.021 0.000 0.750 35 E HN 0.303 nan 8.360 nan 0.000 0.452 36 L N 1.577 122.780 121.223 -0.033 0.000 1.989 36 L HA -0.214 4.124 4.340 -0.004 0.000 0.211 36 L C 2.303 179.166 176.870 -0.012 0.000 1.071 36 L CA 1.853 56.683 54.840 -0.017 0.000 0.749 36 L CB -0.389 41.661 42.059 -0.016 0.000 0.890 36 L HN 0.033 nan 8.230 nan 0.000 0.431 37 R N -1.212 119.270 120.500 -0.029 0.000 2.091 37 R HA -0.147 4.190 4.340 -0.004 0.000 0.238 37 R C 2.117 178.416 176.300 -0.002 0.000 1.136 37 R CA 1.666 57.758 56.100 -0.013 0.000 0.959 37 R CB -0.806 29.474 30.300 -0.032 0.000 0.856 37 R HN 0.335 nan 8.270 nan 0.000 0.437 38 V N 1.009 120.918 119.914 -0.008 0.000 2.407 38 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 38 V C 2.485 178.584 176.094 0.009 0.000 1.055 38 V CA 1.777 64.080 62.300 0.004 0.000 1.049 38 V CB -0.583 31.241 31.823 0.002 0.000 0.662 38 V HN 0.322 nan 8.190 nan 0.000 0.455 39 R N 0.188 120.692 120.500 0.006 0.000 2.092 39 R HA -0.126 4.212 4.340 -0.004 0.000 0.231 39 R C 2.267 178.577 176.300 0.017 0.000 1.119 39 R CA 1.548 57.654 56.100 0.010 0.000 0.970 39 R CB -0.353 29.953 30.300 0.008 0.000 0.864 39 R HN 0.484 nan 8.270 nan 0.000 0.440 40 A N 0.758 123.590 122.820 0.019 0.000 1.873 40 A HA -0.040 4.278 4.320 -0.004 0.000 0.215 40 A C 2.355 179.955 177.584 0.027 0.000 1.186 40 A CA 1.461 53.515 52.037 0.028 0.000 0.616 40 A CB -0.760 18.260 19.000 0.033 0.000 0.823 40 A HN 0.506 nan 8.150 nan 0.000 0.442 41 A N -0.870 121.963 122.820 0.021 0.000 1.940 41 A HA -0.109 4.208 4.320 -0.004 0.000 0.219 41 A C 2.283 179.879 177.584 0.020 0.000 1.176 41 A CA 2.369 54.418 52.037 0.019 0.000 0.631 41 A CB -1.241 17.773 19.000 0.023 0.000 0.814 41 A HN 0.441 nan 8.150 nan 0.000 0.446 42 T N -0.338 114.228 114.554 0.020 0.000 2.737 42 T HA -0.107 4.241 4.350 -0.004 0.000 0.265 42 T C 2.046 176.758 174.700 0.020 0.000 1.038 42 T CA 1.914 64.025 62.100 0.019 0.000 1.144 42 T CB -0.520 68.357 68.868 0.016 0.000 0.866 42 T HN 0.574 nan 8.240 nan 0.000 0.434 43 T N 2.331 116.899 114.554 0.024 0.000 2.643 43 T HA 0.020 4.368 4.350 -0.004 0.000 0.264 43 T C 2.019 176.738 174.700 0.031 0.000 1.045 43 T CA 1.012 63.128 62.100 0.027 0.000 1.155 43 T CB -0.509 68.377 68.868 0.031 0.000 0.863 43 T HN 0.282 nan 8.240 nan 0.000 0.420 44 I N 1.302 121.895 120.570 0.038 0.000 2.151 44 I HA -0.247 3.921 4.170 -0.004 0.000 0.243 44 I C 2.819 178.954 176.117 0.030 0.000 1.080 44 I CA 1.364 62.691 61.300 0.045 0.000 1.339 44 I CB -0.485 37.544 38.000 0.049 0.000 1.039 44 I HN 0.266 nan 8.210 nan 0.000 0.409 45 S N 0.575 116.287 115.700 0.019 0.000 2.370 45 S HA -0.213 4.255 4.470 -0.004 0.000 0.226 45 S C 2.138 176.747 174.600 0.015 0.000 1.033 45 S CA 1.536 59.743 58.200 0.012 0.000 1.011 45 S CB -0.248 62.960 63.200 0.013 0.000 0.852 45 S HN 0.485 nan 8.310 nan 0.000 0.457 46 A N 0.656 123.487 122.820 0.018 0.000 2.066 46 A HA 0.118 4.436 4.320 -0.004 0.000 0.218 46 A C 1.566 179.162 177.584 0.019 0.000 1.157 46 A CA 1.367 53.414 52.037 0.017 0.000 0.670 46 A CB -0.474 18.536 19.000 0.017 0.000 0.804 46 A HN 0.712 nan 8.150 nan 0.000 0.453 47 N N -1.026 117.688 118.700 0.024 0.000 2.200 47 N HA 0.372 5.110 4.740 -0.004 0.000 0.224 47 N C 1.298 176.826 175.510 0.030 0.000 1.179 47 N CA 0.505 53.571 53.050 0.027 0.000 0.877 47 N CB 0.387 38.893 38.487 0.031 0.000 1.072 47 N HN 0.327 nan 8.380 nan 0.000 0.519 48 A N 1.206 124.042 122.820 0.027 0.000 1.884 48 A HA -0.222 4.095 4.320 -0.004 0.000 0.219 48 A C 2.341 179.940 177.584 0.025 0.000 1.197 48 A CA 2.211 54.266 52.037 0.029 0.000 0.637 48 A CB -1.032 17.977 19.000 0.015 0.000 0.827 48 A HN 0.350 nan 8.150 nan 0.000 0.450 49 A N -0.198 122.632 122.820 0.017 0.000 1.877 49 A HA -0.219 4.098 4.320 -0.004 0.000 0.216 49 A C 1.912 179.508 177.584 0.020 0.000 1.186 49 A CA 2.097 54.143 52.037 0.015 0.000 0.620 49 A CB -0.819 18.188 19.000 0.012 0.000 0.822 49 A HN 0.605 nan 8.150 nan 0.000 0.443 50 N N -0.079 118.634 118.700 0.021 0.000 2.223 50 N HA -0.056 4.681 4.740 -0.004 0.000 0.185 50 N C 1.504 177.028 175.510 0.023 0.000 1.016 50 N CA 1.360 54.423 53.050 0.022 0.000 0.863 50 N CB -0.368 38.132 38.487 0.022 0.000 0.983 50 N HN 0.564 nan 8.380 nan 0.000 0.429 51 I N -0.336 120.250 120.570 0.028 0.000 2.179 51 I HA -0.246 3.921 4.170 -0.004 0.000 0.242 51 I C 1.821 177.949 176.117 0.019 0.000 1.088 51 I CA 0.901 62.218 61.300 0.028 0.000 1.357 51 I CB -0.332 37.698 38.000 0.050 0.000 1.051 51 I HN -0.002 nan 8.210 nan 0.000 0.409 52 V N 1.123 121.051 119.914 0.024 0.000 2.261 52 V HA -0.327 3.791 4.120 -0.004 0.000 0.246 52 V C 2.557 178.657 176.094 0.010 0.000 1.047 52 V CA 2.141 64.450 62.300 0.016 0.000 1.015 52 V CB -0.743 31.087 31.823 0.013 0.000 0.642 52 V HN 0.437 nan 8.190 nan 0.000 0.446 53 K N 0.122 120.534 120.400 0.020 0.000 2.044 53 K HA -0.276 4.042 4.320 -0.004 0.000 0.210 53 K C 2.084 178.699 176.600 0.026 0.000 1.049 53 K CA 2.280 58.584 56.287 0.030 0.000 0.927 53 K CB -0.193 32.328 32.500 0.034 0.000 0.713 53 K HN 0.591 nan 8.250 nan 0.000 0.443 54 E N -0.262 119.950 120.200 0.020 0.000 2.106 54 E HA -0.149 4.199 4.350 -0.004 0.000 0.192 54 E C 2.003 178.607 176.600 0.006 0.000 0.984 54 E CA 0.864 57.274 56.400 0.017 0.000 0.806 54 E CB -0.089 29.618 29.700 0.013 0.000 0.750 54 E HN 0.467 nan 8.360 nan 0.000 0.458 55 A N 0.973 123.789 122.820 -0.007 0.000 1.902 55 A HA -0.144 4.173 4.320 -0.004 0.000 0.217 55 A C 2.483 180.057 177.584 -0.018 0.000 1.181 55 A CA 1.157 53.180 52.037 -0.024 0.000 0.623 55 A CB -0.595 18.380 19.000 -0.040 0.000 0.818 55 A HN 0.108 nan 8.150 nan 0.000 0.443 56 V N -0.167 119.738 119.914 -0.016 0.000 2.307 56 V HA -0.215 3.902 4.120 -0.004 0.000 0.245 56 V C 3.062 179.155 176.094 -0.000 0.000 1.045 56 V CA 1.805 64.086 62.300 -0.030 0.000 1.024 56 V CB -1.307 30.485 31.823 -0.052 0.000 0.651 56 V HN 0.611 nan 8.190 nan 0.000 0.449 57 A N -0.080 122.756 122.820 0.027 0.000 1.917 57 A HA -0.312 4.006 4.320 -0.004 0.000 0.219 57 A C 2.351 179.974 177.584 0.065 0.000 1.182 57 A CA 2.437 54.511 52.037 0.063 0.000 0.633 57 A CB -0.513 18.528 19.000 0.069 0.000 0.819 57 A HN 0.526 nan 8.150 nan 0.000 0.448 58 K N -0.410 120.011 120.400 0.035 0.000 2.217 58 K HA -0.075 4.243 4.320 -0.004 0.000 0.202 58 K C 1.751 178.363 176.600 0.020 0.000 1.051 58 K CA 1.554 57.857 56.287 0.027 0.000 0.952 58 K CB -0.027 32.478 32.500 0.008 0.000 0.736 58 K HN 0.644 nan 8.250 nan 0.000 0.453 59 S N -1.386 114.319 115.700 0.009 0.000 2.593 59 S HA 0.162 4.630 4.470 -0.004 0.000 0.235 59 S C 1.451 176.050 174.600 -0.001 0.000 1.059 59 S CA -0.514 57.687 58.200 0.000 0.000 0.953 59 S CB 0.257 63.447 63.200 -0.016 0.000 0.897 59 S HN 0.197 nan 8.310 nan 0.000 0.507 60 L N 0.645 121.863 121.223 -0.010 0.000 2.653 60 L HA 0.482 4.820 4.340 -0.004 0.000 0.230 60 L C 0.270 177.132 176.870 -0.015 0.000 1.055 60 L CA -0.055 54.768 54.840 -0.028 0.000 0.880 60 L CB -0.021 41.989 42.059 -0.082 0.000 1.195 60 L HN 0.154 nan 8.230 nan 0.000 0.492 61 L N 0.902 122.121 121.223 -0.006 0.000 2.485 61 L HA 0.039 4.376 4.340 -0.004 0.000 0.275 61 L C -0.147 176.762 176.870 0.065 0.000 1.207 61 L CA 0.201 55.005 54.840 -0.060 0.000 0.855 61 L CB -0.284 41.721 42.059 -0.090 0.000 1.114 61 L HN 0.113 nan 8.230 nan 0.000 0.485 65 D N 0.571 120.986 120.400 0.024 0.000 2.263 65 D HA -0.035 4.603 4.640 -0.004 0.000 0.208 65 D C 1.809 178.113 176.300 0.007 0.000 0.971 65 D CA 1.124 55.129 54.000 0.008 0.000 0.867 65 D CB -0.091 40.709 40.800 -0.001 0.000 0.929 65 D HN 0.358 nan 8.370 nan 0.000 0.492 66 V N 0.762 120.682 119.914 0.010 0.000 2.407 66 V HA -0.204 3.913 4.120 -0.004 0.000 0.248 66 V C 2.170 178.287 176.094 0.038 0.000 1.055 66 V CA 2.364 64.669 62.300 0.008 0.000 1.049 66 V CB -0.493 31.321 31.823 -0.014 0.000 0.662 66 V HN 0.441 nan 8.190 nan 0.000 0.455 67 T N -2.462 112.122 114.554 0.050 0.000 3.065 67 T HA 0.191 4.539 4.350 -0.004 0.000 0.252 67 T C 1.007 175.798 174.700 0.150 0.000 1.099 67 T CA -0.198 61.969 62.100 0.112 0.000 1.063 67 T CB -0.098 68.821 68.868 0.086 0.000 0.948 67 T HN 0.447 nan 8.240 nan 0.000 0.506 68 R N 1.781 122.309 120.500 0.046 0.000 2.577 68 R HA 0.418 4.756 4.340 -0.004 0.000 0.269 68 R C -2.746 173.377 176.300 -0.295 0.000 1.084 68 R CA -2.259 53.801 56.100 -0.066 0.000 1.163 68 R CB -0.326 29.935 30.300 -0.064 0.000 1.100 68 R HN 0.086 nan 8.270 nan 0.000 0.547 69 P HA -0.104 nan 4.420 nan 0.000 0.261 69 P C 0.449 177.505 177.300 -0.407 0.000 1.173 69 P CA 1.493 63.937 63.100 -1.093 0.000 0.760 69 P CB 0.467 31.708 31.700 -0.764 0.000 0.783 70 G N 1.860 110.527 108.800 -0.221 0.000 2.258 70 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.233 70 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.233 70 G C 0.665 175.563 174.900 -0.003 0.000 1.006 70 G CA -0.138 44.925 45.100 -0.062 0.000 0.620 70 G HN 0.875 nan 8.290 nan 0.000 0.511 76 Y N 2.843 123.159 120.300 0.026 0.000 2.309 76 Y HA 0.546 5.094 4.550 -0.004 0.000 0.327 76 Y C 0.483 176.405 175.900 0.037 0.000 1.172 76 Y CA 1.372 59.495 58.100 0.039 0.000 1.280 76 Y CB 0.693 39.164 38.460 0.017 0.000 1.234 76 Y HN 0.374 nan 8.280 nan 0.000 0.512 77 T N 0.543 114.612 114.554 -0.810 0.000 0.541 77 T HA -0.177 4.171 4.350 -0.004 0.000 0.774 77 T C 0.495 175.049 174.700 -0.244 0.000 0.992 77 T CA -0.009 61.725 62.100 -0.610 0.000 4.077 77 T CB -1.930 66.714 68.868 -0.374 0.000 2.303 77 T HN 1.281 nan 8.240 nan 0.000 0.398 78 T N -0.060 114.374 114.554 -0.199 0.000 2.849 78 T HA -0.176 4.172 4.350 -0.004 0.000 0.270 78 T C 1.803 176.482 174.700 -0.035 0.000 1.066 78 T CA 1.545 63.581 62.100 -0.108 0.000 1.130 78 T CB -0.279 68.515 68.868 -0.122 0.000 0.864 78 T HN 0.934 nan 8.240 nan 0.000 0.481 79 R N 0.940 121.407 120.500 -0.056 0.000 2.075 79 R HA 0.036 4.374 4.340 -0.004 0.000 0.232 79 R C 2.775 179.072 176.300 -0.005 0.000 1.126 79 R CA 0.926 57.011 56.100 -0.026 0.000 0.963 79 R CB -0.078 30.201 30.300 -0.035 0.000 0.858 79 R HN 0.368 nan 8.270 nan 0.000 0.435 80 R N -1.067 119.426 120.500 -0.012 0.000 2.119 80 R HA -0.117 4.220 4.340 -0.004 0.000 0.222 80 R C 2.093 178.404 176.300 0.018 0.000 1.088 80 R CA 1.104 57.201 56.100 -0.004 0.000 0.984 80 R CB -0.373 29.920 30.300 -0.012 0.000 0.884 80 R HN 0.278 nan 8.270 nan 0.000 0.447 81 Y N 1.554 121.808 120.300 -0.077 0.000 2.097 81 Y HA -0.266 4.281 4.550 -0.004 0.000 0.282 81 Y C 2.338 178.199 175.900 -0.065 0.000 1.152 81 Y CA 1.665 59.724 58.100 -0.068 0.000 1.136 81 Y CB -0.338 38.076 38.460 -0.078 0.000 0.975 81 Y HN 0.045 nan 8.280 nan 0.000 0.498 82 A N 0.178 123.117 122.820 0.199 0.000 1.933 82 A HA -0.120 4.197 4.320 -0.004 0.000 0.218 82 A C 2.401 179.977 177.584 -0.013 0.000 1.175 82 A CA 1.834 53.927 52.037 0.094 0.000 0.628 82 A CB -1.471 17.561 19.000 0.054 0.000 0.814 82 A HN 0.594 nan 8.150 nan 0.000 0.444 83 A N -1.098 121.710 122.820 -0.021 0.000 1.902 83 A HA -0.212 4.106 4.320 -0.004 0.000 0.217 83 A C 2.412 179.951 177.584 -0.076 0.000 1.181 83 A CA 1.717 53.729 52.037 -0.041 0.000 0.623 83 A CB -1.391 17.599 19.000 -0.016 0.000 0.818 83 A HN 0.799 nan 8.150 nan 0.000 0.443 84 C N 0.412 119.652 119.300 -0.100 0.000 2.453 84 C HA -0.059 4.398 4.460 -0.004 0.000 0.277 84 C C 2.678 177.579 174.990 -0.150 0.000 1.262 84 C CA 0.981 59.919 59.018 -0.134 0.000 1.718 84 C CB -1.389 26.225 27.740 -0.210 0.000 2.031 84 C HN 0.678 nan 8.230 nan 0.000 0.480 85 I N -0.198 120.267 120.570 -0.175 0.000 2.493 85 I HA -0.071 4.097 4.170 -0.004 0.000 0.254 85 I C 2.662 178.685 176.117 -0.157 0.000 1.160 85 I CA 1.535 62.752 61.300 -0.139 0.000 1.445 85 I CB -0.870 37.081 38.000 -0.081 0.000 1.086 85 I HN 0.328 nan 8.210 nan 0.000 0.433 86 R N 1.539 121.920 120.500 -0.198 0.000 2.081 86 R HA -0.182 4.156 4.340 -0.004 0.000 0.235 86 R C 1.736 177.690 176.300 -0.576 0.000 1.131 86 R CA 2.328 58.205 56.100 -0.372 0.000 0.960 86 R CB -0.267 29.836 30.300 -0.328 0.000 0.856 86 R HN 0.382 nan 8.270 nan 0.000 0.436 87 D N 0.600 120.796 120.400 -0.341 0.000 2.117 87 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 87 D C 1.844 177.918 176.300 -0.378 0.000 0.987 87 D CA 0.766 54.579 54.000 -0.311 0.000 0.829 87 D CB -0.131 40.627 40.800 -0.070 0.000 0.961 87 D HN 0.130 nan 8.370 nan 0.000 0.460 88 L N 1.137 122.287 121.223 -0.122 0.000 2.046 88 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 88 L C 1.665 178.553 176.870 0.032 0.000 1.077 88 L CA 1.583 56.463 54.840 0.067 0.000 0.747 88 L CB -0.865 41.228 42.059 0.057 0.000 0.896 88 L HN -0.034 nan 8.230 nan 0.000 0.432 89 D N -1.729 118.617 120.400 -0.090 0.000 2.144 89 D HA -0.226 4.412 4.640 -0.004 0.000 0.199 89 D C 2.184 178.498 176.300 0.024 0.000 0.984 89 D CA 1.113 55.075 54.000 -0.064 0.000 0.834 89 D CB -0.135 40.571 40.800 -0.157 0.000 0.955 89 D HN 0.242 nan 8.370 nan 0.000 0.465 90 Y N 0.302 120.564 120.300 -0.063 0.000 2.089 90 Y HA -0.209 4.339 4.550 -0.004 0.000 0.282 90 Y C 2.383 178.363 175.900 0.132 0.000 1.139 90 Y CA 0.477 58.578 58.100 0.002 0.000 1.123 90 Y CB -1.256 37.126 38.460 -0.130 0.000 0.980 90 Y HN 0.062 nan 8.280 nan 0.000 0.493 91 Y N -0.770 119.751 120.300 0.368 0.000 2.151 91 Y HA -0.226 4.321 4.550 -0.004 0.000 0.284 91 Y C 2.459 178.522 175.900 0.271 0.000 1.166 91 Y CA 0.941 59.222 58.100 0.301 0.000 1.163 91 Y CB -1.298 37.329 38.460 0.278 0.000 0.974 91 Y HN 0.121 nan 8.280 nan 0.000 0.511 92 L N 0.258 121.712 121.223 0.385 0.000 2.027 92 L HA -0.121 4.216 4.340 -0.004 0.000 0.206 92 L C 2.600 179.494 176.870 0.040 0.000 1.074 92 L CA 1.722 56.733 54.840 0.284 0.000 0.745 92 L CB -0.648 41.549 42.059 0.231 0.000 0.898 92 L HN 0.075 nan 8.230 nan 0.000 0.433 93 R N -1.954 118.511 120.500 -0.058 0.000 2.073 93 R HA -0.221 4.117 4.340 -0.004 0.000 0.234 93 R C 2.306 178.148 176.300 -0.764 0.000 1.134 93 R CA 2.036 57.895 56.100 -0.403 0.000 0.952 93 R CB -0.511 29.539 30.300 -0.418 0.000 0.850 93 R HN 0.421 nan 8.270 nan 0.000 0.433 94 Y N -0.137 119.950 120.300 -0.354 0.000 2.293 94 Y HA -0.043 4.505 4.550 -0.004 0.000 0.291 94 Y C 2.350 178.152 175.900 -0.163 0.000 1.137 94 Y CA 1.146 59.098 58.100 -0.247 0.000 1.202 94 Y CB -0.259 38.209 38.460 0.014 0.000 0.990 94 Y HN 0.241 nan 8.280 nan 0.000 0.537 95 A N -0.577 122.234 122.820 -0.015 0.000 1.933 95 A HA -0.172 4.145 4.320 -0.004 0.000 0.218 95 A C 2.247 179.676 177.584 -0.258 0.000 1.175 95 A CA 2.149 54.081 52.037 -0.174 0.000 0.628 95 A CB -1.109 17.608 19.000 -0.472 0.000 0.814 95 A HN 0.396 nan 8.150 nan 0.000 0.444 96 T N -0.905 113.507 114.554 -0.237 0.000 2.777 96 T HA -0.128 4.220 4.350 -0.004 0.000 0.266 96 T C 1.746 176.394 174.700 -0.087 0.000 1.040 96 T CA 1.568 63.563 62.100 -0.175 0.000 1.141 96 T CB -0.428 68.341 68.868 -0.164 0.000 0.868 96 T HN 0.494 nan 8.240 nan 0.000 0.444 97 Y N 1.795 122.007 120.300 -0.145 0.000 2.070 97 Y HA -0.037 4.511 4.550 -0.004 0.000 0.280 97 Y C 2.873 178.645 175.900 -0.212 0.000 1.148 97 Y CA 0.218 58.231 58.100 -0.145 0.000 1.125 97 Y CB -1.516 36.874 38.460 -0.117 0.000 0.975 97 Y HN 0.209 nan 8.280 nan 0.000 0.492 98 A N -0.115 122.636 122.820 -0.114 0.000 1.940 98 A HA -0.234 4.083 4.320 -0.004 0.000 0.219 98 A C 2.413 179.497 177.584 -0.834 0.000 1.176 98 A CA 1.985 53.743 52.037 -0.465 0.000 0.631 98 A CB -0.761 17.895 19.000 -0.574 0.000 0.814 98 A HN 0.450 nan 8.150 nan 0.000 0.446 99 M N -0.994 118.170 119.600 -0.726 0.000 2.132 99 M HA -0.063 4.415 4.480 -0.004 0.000 0.263 99 M C 1.921 178.134 176.300 -0.144 0.000 1.065 99 M CA 1.659 56.685 55.300 -0.456 0.000 1.122 99 M CB -0.698 31.808 32.600 -0.156 0.000 1.365 99 M HN 0.328 nan 8.290 nan 0.000 0.411 100 L N 1.220 122.393 121.223 -0.084 0.000 2.046 100 L HA -0.030 4.308 4.340 -0.004 0.000 0.208 100 L C 2.576 179.501 176.870 0.092 0.000 1.077 100 L CA 2.253 57.108 54.840 0.024 0.000 0.747 100 L CB -1.318 40.766 42.059 0.041 0.000 0.896 100 L HN 0.396 nan 8.230 nan 0.000 0.432 101 A N -1.360 121.451 122.820 -0.015 0.000 2.167 101 A HA 0.278 4.596 4.320 -0.004 0.000 0.214 101 A C 1.700 179.229 177.584 -0.091 0.000 1.151 101 A CA 0.792 52.794 52.037 -0.059 0.000 0.735 101 A CB -0.890 18.035 19.000 -0.126 0.000 0.802 101 A HN 0.681 nan 8.150 nan 0.000 0.467 102 G N -0.794 107.996 108.800 -0.015 0.000 2.225 102 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.267 102 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.267 102 G C -0.192 174.709 174.900 0.002 0.000 1.024 102 G CA 0.786 45.930 45.100 0.073 0.000 0.784 102 G HN 0.818 nan 8.290 nan 0.000 0.507 103 D N -1.541 118.798 120.400 -0.102 0.000 2.927 103 D HA 0.532 5.169 4.640 -0.004 0.000 0.219 103 D C -1.815 174.410 176.300 -0.125 0.000 1.248 103 D CA -1.258 52.700 54.000 -0.070 0.000 0.861 103 D CB 1.836 42.566 40.800 -0.117 0.000 1.677 103 D HN -0.116 nan 8.370 nan 0.000 0.511 104 P HA 0.034 nan 4.420 nan 0.000 0.257 104 P C 0.822 177.996 177.300 -0.209 0.000 1.281 104 P CA 0.121 63.050 63.100 -0.285 0.000 0.826 104 P CB 0.274 31.480 31.700 -0.823 0.000 1.237 105 S N 0.495 116.132 115.700 -0.106 0.000 2.370 105 S HA -0.187 4.280 4.470 -0.004 0.000 0.226 105 S C 1.998 176.594 174.600 -0.006 0.000 1.033 105 S CA 0.719 58.898 58.200 -0.035 0.000 1.011 105 S CB -1.675 61.503 63.200 -0.037 0.000 0.852 105 S HN 0.131 nan 8.310 nan 0.000 0.457 106 I N 1.300 121.864 120.570 -0.010 0.000 2.399 106 I HA -0.180 3.988 4.170 -0.004 0.000 0.254 106 I C 2.098 178.252 176.117 0.062 0.000 1.146 106 I CA 1.252 62.578 61.300 0.044 0.000 1.412 106 I CB -0.134 37.925 38.000 0.098 0.000 1.076 106 I HN 0.339 nan 8.210 nan 0.000 0.432 107 L N 0.110 121.370 121.223 0.062 0.000 2.027 107 L HA -0.207 4.131 4.340 -0.004 0.000 0.206 107 L C 2.221 179.151 176.870 0.100 0.000 1.074 107 L CA 1.327 56.228 54.840 0.101 0.000 0.745 107 L CB -0.975 41.205 42.059 0.202 0.000 0.898 107 L HN 0.238 nan 8.230 nan 0.000 0.433 108 D N 0.157 120.645 120.400 0.146 0.000 2.117 108 D HA -0.181 4.456 4.640 -0.004 0.000 0.197 108 D C 2.084 178.401 176.300 0.028 0.000 0.987 108 D CA 1.357 55.424 54.000 0.112 0.000 0.829 108 D CB 0.016 40.893 40.800 0.128 0.000 0.961 108 D HN 0.433 nan 8.370 nan 0.000 0.460 109 E N 0.088 120.296 120.200 0.012 0.000 2.076 109 E HA 0.011 4.358 4.350 -0.004 0.000 0.190 109 E C 2.016 178.589 176.600 -0.045 0.000 0.979 109 E CA 0.566 56.958 56.400 -0.013 0.000 0.807 109 E CB 0.229 29.926 29.700 -0.006 0.000 0.761 109 E HN 0.123 nan 8.360 nan 0.000 0.454 110 R N -0.452 120.005 120.500 -0.072 0.000 2.308 110 R HA 0.137 4.474 4.340 -0.004 0.000 0.202 110 R C 1.504 177.612 176.300 -0.320 0.000 0.898 110 R CA 0.090 56.098 56.100 -0.153 0.000 1.046 110 R CB 0.857 31.110 30.300 -0.080 0.000 1.026 110 R HN 0.012 nan 8.270 nan 0.000 0.512 111 V N 0.013 119.766 119.914 -0.269 0.000 2.950 111 V HA 0.027 4.145 4.120 -0.004 0.000 0.231 111 V C 1.680 177.696 176.094 -0.130 0.000 1.205 111 V CA 0.494 62.627 62.300 -0.279 0.000 1.239 111 V CB 0.082 31.768 31.823 -0.228 0.000 1.050 111 V HN 0.107 nan 8.190 nan 0.000 0.498 112 L N 0.665 121.847 121.223 -0.069 0.000 2.395 112 L HA 0.083 4.420 4.340 -0.004 0.000 0.218 112 L C 0.991 177.819 176.870 -0.070 0.000 1.130 112 L CA 0.382 55.186 54.840 -0.060 0.000 0.826 112 L CB -0.430 41.612 42.059 -0.027 0.000 0.941 112 L HN 0.346 nan 8.230 nan 0.000 0.451 113 N N 0.978 119.640 118.700 -0.065 0.000 2.412 113 N HA 0.145 4.882 4.740 -0.004 0.000 0.279 113 N C 1.046 176.518 175.510 -0.063 0.000 1.287 113 N CA 1.029 54.046 53.050 -0.055 0.000 0.948 113 N CB 0.275 38.734 38.487 -0.047 0.000 1.255 113 N HN 0.291 nan 8.380 nan 0.000 0.485 114 G N 2.600 111.365 108.800 -0.058 0.000 2.159 114 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.256 114 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.256 114 G C 0.742 175.594 174.900 -0.079 0.000 0.977 114 G CA 0.390 45.458 45.100 -0.054 0.000 0.652 114 G HN 0.552 nan 8.290 nan 0.000 0.531 115 L N 0.951 122.099 121.223 -0.125 0.000 2.017 115 L HA 0.190 4.528 4.340 -0.004 0.000 0.208 115 L C 2.694 179.408 176.870 -0.260 0.000 1.073 115 L CA 3.191 57.890 54.840 -0.235 0.000 0.745 115 L CB -0.555 41.341 42.059 -0.271 0.000 0.894 115 L HN 0.400 nan 8.230 nan 0.000 0.432 116 K N -0.770 119.539 120.400 -0.151 0.000 2.032 116 K HA -0.238 4.079 4.320 -0.004 0.000 0.209 116 K C 1.909 178.519 176.600 0.018 0.000 1.048 116 K CA 1.824 58.079 56.287 -0.053 0.000 0.927 116 K CB -0.021 32.459 32.500 -0.034 0.000 0.712 116 K HN 0.278 nan 8.250 nan 0.000 0.441 117 E N -0.067 120.131 120.200 -0.002 0.000 2.077 117 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 117 E C 1.979 178.610 176.600 0.052 0.000 0.989 117 E CA 1.810 58.222 56.400 0.021 0.000 0.800 117 E CB -0.462 29.240 29.700 0.004 0.000 0.746 117 E HN 0.298 nan 8.360 nan 0.000 0.452 118 T N 0.260 114.841 114.554 0.045 0.000 2.708 118 T HA -0.150 4.198 4.350 -0.004 0.000 0.266 118 T C 1.370 176.207 174.700 0.229 0.000 1.037 118 T CA 1.163 63.321 62.100 0.097 0.000 1.146 118 T CB -0.401 68.506 68.868 0.065 0.000 0.865 118 T HN 0.127 nan 8.240 nan 0.000 0.435 119 Y N 2.053 122.372 120.300 0.032 0.000 2.128 119 Y HA -0.075 4.472 4.550 -0.004 0.000 0.284 119 Y C 2.358 178.273 175.900 0.024 0.000 1.154 119 Y CA 0.322 58.443 58.100 0.034 0.000 1.149 119 Y CB -1.141 37.344 38.460 0.041 0.000 0.976 119 Y HN 0.362 nan 8.280 nan 0.000 0.505 120 N N -0.824 117.992 118.700 0.193 0.000 2.166 120 N HA -0.194 4.543 4.740 -0.004 0.000 0.186 120 N C 2.128 177.682 175.510 0.073 0.000 1.019 120 N CA 1.229 54.339 53.050 0.101 0.000 0.856 120 N CB -0.223 38.308 38.487 0.073 0.000 0.993 120 N HN 0.216 nan 8.380 nan 0.000 0.426 121 S N 1.158 116.905 115.700 0.079 0.000 2.356 121 S HA -0.053 4.415 4.470 -0.004 0.000 0.223 121 S C 1.770 176.402 174.600 0.053 0.000 1.032 121 S CA 0.876 59.111 58.200 0.059 0.000 1.005 121 S CB -0.249 62.986 63.200 0.058 0.000 0.867 121 S HN 0.240 nan 8.310 nan 0.000 0.449 122 L N 0.534 121.798 121.223 0.067 0.000 2.418 122 L HA 0.296 4.633 4.340 -0.004 0.000 0.218 122 L C 1.843 178.722 176.870 0.015 0.000 1.125 122 L CA 0.447 55.313 54.840 0.043 0.000 0.835 122 L CB -0.529 41.561 42.059 0.052 0.000 0.953 122 L HN 0.624 nan 8.230 nan 0.000 0.454 123 G N 0.283 109.092 108.800 0.014 0.000 2.132 123 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.228 123 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.228 123 G C 0.143 175.009 174.900 -0.056 0.000 1.000 123 G CA -0.079 45.016 45.100 -0.008 0.000 0.693 123 G HN 0.076 nan 8.290 nan 0.000 0.515 124 V N 3.007 122.850 119.914 -0.118 0.000 2.470 124 V HA 0.332 4.450 4.120 -0.004 0.000 0.276 124 V C -0.969 174.990 176.094 -0.224 0.000 1.040 124 V CA -0.866 61.259 62.300 -0.292 0.000 1.008 124 V CB 1.115 32.480 31.823 -0.763 0.000 0.990 124 V HN 0.315 nan 8.190 nan 0.000 0.477 125 P HA 0.206 nan 4.420 nan 0.000 0.271 125 P C 0.814 178.079 177.300 -0.058 0.000 1.233 125 P CA 0.080 63.133 63.100 -0.078 0.000 0.764 125 P CB 1.097 32.763 31.700 -0.057 0.000 0.825 126 I N 2.613 123.195 120.570 0.020 0.000 2.406 126 I HA -0.107 4.060 4.170 -0.004 0.000 0.249 126 I C 2.514 178.658 176.117 0.044 0.000 1.122 126 I CA 1.524 62.879 61.300 0.092 0.000 1.431 126 I CB -0.633 37.443 38.000 0.125 0.000 1.087 126 I HN 0.438 nan 8.210 nan 0.000 0.424 127 G N 0.590 109.401 108.800 0.018 0.000 2.422 127 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.218 127 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.218 127 G C 1.825 176.724 174.900 -0.002 0.000 1.146 127 G CA 0.854 45.957 45.100 0.005 0.000 0.769 127 G HN 0.479 nan 8.290 nan 0.000 0.547 128 A N 0.124 122.939 122.820 -0.008 0.000 1.929 128 A HA 0.059 4.377 4.320 -0.004 0.000 0.216 128 A C 2.523 180.101 177.584 -0.009 0.000 1.176 128 A CA 2.271 54.299 52.037 -0.016 0.000 0.628 128 A CB -0.794 18.188 19.000 -0.030 0.000 0.816 128 A HN 0.275 nan 8.150 nan 0.000 0.444 129 T N -0.268 114.291 114.554 0.007 0.000 2.708 129 T HA -0.123 4.224 4.350 -0.004 0.000 0.266 129 T C 1.869 176.585 174.700 0.028 0.000 1.037 129 T CA 1.615 63.749 62.100 0.055 0.000 1.146 129 T CB -0.408 68.549 68.868 0.149 0.000 0.865 129 T HN 0.131 nan 8.240 nan 0.000 0.435 130 V N 1.349 121.268 119.914 0.008 0.000 2.343 130 V HA -0.204 3.913 4.120 -0.004 0.000 0.247 130 V C 2.653 178.729 176.094 -0.030 0.000 1.051 130 V CA 1.655 63.941 62.300 -0.024 0.000 1.036 130 V CB -0.598 31.215 31.823 -0.018 0.000 0.654 130 V HN 0.499 nan 8.190 nan 0.000 0.451 131 Q N -0.698 119.090 119.800 -0.021 0.000 2.084 131 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 131 Q C 2.397 178.376 176.000 -0.036 0.000 0.978 131 Q CA 1.713 57.500 55.803 -0.027 0.000 0.844 131 Q CB -0.314 28.413 28.738 -0.019 0.000 0.898 131 Q HN 0.692 nan 8.270 nan 0.000 0.426 132 A N 0.660 123.465 122.820 -0.025 0.000 1.930 132 A HA -0.160 4.157 4.320 -0.004 0.000 0.217 132 A C 1.953 179.508 177.584 -0.049 0.000 1.175 132 A CA 1.028 53.050 52.037 -0.026 0.000 0.627 132 A CB -0.547 18.452 19.000 -0.002 0.000 0.815 132 A HN 0.321 nan 8.150 nan 0.000 0.443 133 I N -0.609 119.932 120.570 -0.048 0.000 2.252 133 I HA -0.250 3.917 4.170 -0.004 0.000 0.245 133 I C 2.597 178.578 176.117 -0.228 0.000 1.102 133 I CA 1.066 62.306 61.300 -0.099 0.000 1.385 133 I CB -0.359 37.596 38.000 -0.075 0.000 1.064 133 I HN 0.315 nan 8.210 nan 0.000 0.414 134 Q N 0.629 120.343 119.800 -0.143 0.000 2.170 134 Q HA -0.140 4.198 4.340 -0.004 0.000 0.203 134 Q C 2.413 178.316 176.000 -0.163 0.000 0.976 134 Q CA 1.732 57.452 55.803 -0.140 0.000 0.858 134 Q CB -0.387 28.309 28.738 -0.070 0.000 0.907 134 Q HN 0.574 nan 8.270 nan 0.000 0.433 135 A N 0.390 123.128 122.820 -0.135 0.000 1.930 135 A HA -0.100 4.218 4.320 -0.004 0.000 0.217 135 A C 2.145 179.629 177.584 -0.166 0.000 1.175 135 A CA 1.107 53.076 52.037 -0.113 0.000 0.627 135 A CB -0.392 18.567 19.000 -0.069 0.000 0.815 135 A HN 0.274 nan 8.150 nan 0.000 0.443 136 M N -0.844 118.606 119.600 -0.250 0.000 2.229 136 M HA -0.137 4.341 4.480 -0.004 0.000 0.264 136 M C 2.229 178.199 176.300 -0.550 0.000 1.063 136 M CA 1.807 56.910 55.300 -0.329 0.000 1.114 136 M CB -0.327 32.062 32.600 -0.352 0.000 1.387 136 M HN 0.516 nan 8.290 nan 0.000 0.420 137 K N 1.017 120.954 120.400 -0.771 0.000 1.991 137 K HA -0.213 4.104 4.320 -0.004 0.000 0.212 137 K C 1.631 178.119 176.600 -0.187 0.000 1.049 137 K CA 1.942 57.849 56.287 -0.633 0.000 0.932 137 K CB -0.022 32.271 32.500 -0.345 0.000 0.717 137 K HN 0.348 nan 8.250 nan 0.000 0.441 138 E N -0.009 120.109 120.200 -0.137 0.000 2.058 138 E HA -0.182 4.165 4.350 -0.004 0.000 0.194 138 E C 2.046 178.625 176.600 -0.034 0.000 0.997 138 E CA 1.537 57.904 56.400 -0.055 0.000 0.801 138 E CB -0.077 29.594 29.700 -0.048 0.000 0.746 138 E HN 0.108 nan 8.360 nan 0.000 0.450 139 V N 1.329 121.212 119.914 -0.052 0.000 2.392 139 V HA -0.269 3.849 4.120 -0.004 0.000 0.249 139 V C 2.279 178.380 176.094 0.012 0.000 1.059 139 V CA 2.172 64.460 62.300 -0.019 0.000 1.051 139 V CB -0.690 31.117 31.823 -0.026 0.000 0.658 139 V HN 0.358 nan 8.190 nan 0.000 0.455 140 T N 0.148 114.715 114.554 0.022 0.000 2.737 140 T HA -0.090 4.258 4.350 -0.004 0.000 0.265 140 T C 2.106 176.866 174.700 0.101 0.000 1.038 140 T CA 1.434 63.594 62.100 0.101 0.000 1.144 140 T CB -0.417 68.595 68.868 0.240 0.000 0.866 140 T HN 0.568 nan 8.240 nan 0.000 0.434 141 A N 1.510 124.384 122.820 0.091 0.000 1.917 141 A HA 0.016 4.333 4.320 -0.004 0.000 0.219 141 A C 2.552 180.170 177.584 0.055 0.000 1.182 141 A CA 1.899 53.985 52.037 0.080 0.000 0.633 141 A CB -1.369 17.669 19.000 0.064 0.000 0.819 141 A HN 0.524 nan 8.150 nan 0.000 0.448 142 G N -1.279 107.545 108.800 0.040 0.000 2.625 142 G HA2 0.085 4.043 3.960 -0.004 0.000 0.214 142 G HA3 0.085 4.043 3.960 -0.004 0.000 0.214 142 G C 1.278 176.198 174.900 0.033 0.000 1.132 142 G CA 0.889 46.008 45.100 0.031 0.000 0.782 142 G HN 0.454 nan 8.290 nan 0.000 0.538 143 L N -0.216 121.032 121.223 0.043 0.000 2.547 143 L HA 0.112 4.450 4.340 -0.004 0.000 0.218 143 L C 2.519 179.415 176.870 0.043 0.000 1.048 143 L CA 0.325 55.189 54.840 0.041 0.000 0.859 143 L CB 0.257 42.344 42.059 0.046 0.000 1.128 143 L HN 0.157 nan 8.230 nan 0.000 0.483 144 V N -2.784 117.163 119.914 0.055 0.000 3.608 144 V HA 0.517 4.635 4.120 -0.004 0.000 0.269 144 V C 0.886 177.007 176.094 0.045 0.000 1.245 144 V CA 0.234 62.565 62.300 0.052 0.000 1.138 144 V CB -0.810 31.053 31.823 0.068 0.000 0.841 144 V HN 0.414 nan 8.190 nan 0.000 0.451 145 G N -0.515 108.311 108.800 0.044 0.000 2.699 145 G HA2 0.140 4.098 3.960 -0.004 0.000 0.686 145 G HA3 0.140 4.098 3.960 -0.004 0.000 0.686 145 G C 0.541 175.466 174.900 0.042 0.000 1.301 145 G CA -0.352 44.770 45.100 0.037 0.000 0.816 145 G HN 1.021 nan 8.290 nan 0.000 0.595 146 G N -0.005 108.816 108.800 0.034 0.000 2.476 146 G HA2 0.168 4.125 3.960 -0.004 0.000 0.218 146 G HA3 0.168 4.125 3.960 -0.004 0.000 0.218 146 G C 2.015 176.938 174.900 0.038 0.000 1.164 146 G CA 2.327 47.448 45.100 0.035 0.000 0.768 146 G HN 1.967 nan 8.290 nan 0.000 0.560 147 G N 1.185 110.005 108.800 0.033 0.000 2.587 147 G HA2 -0.020 3.937 3.960 -0.004 0.000 0.217 147 G HA3 -0.020 3.937 3.960 -0.004 0.000 0.217 147 G C 2.106 177.033 174.900 0.044 0.000 1.240 147 G CA 1.953 47.073 45.100 0.033 0.000 0.794 147 G HN 0.736 nan 8.290 nan 0.000 0.580 148 A N 0.669 123.518 122.820 0.047 0.000 1.972 148 A HA 0.172 4.490 4.320 -0.004 0.000 0.219 148 A C 2.704 180.337 177.584 0.083 0.000 1.169 148 A CA 2.061 54.134 52.037 0.060 0.000 0.635 148 A CB -1.068 17.965 19.000 0.054 0.000 0.810 148 A HN 0.650 nan 8.150 nan 0.000 0.446 149 G N -0.142 108.707 108.800 0.082 0.000 2.469 149 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.219 149 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.219 149 G C 1.079 176.045 174.900 0.110 0.000 1.150 149 G CA 1.127 46.291 45.100 0.105 0.000 0.763 149 G HN 0.617 nan 8.290 nan 0.000 0.561 162 M N 0.856 120.545 119.600 0.148 0.000 2.149 162 M HA 0.042 4.519 4.480 -0.004 0.000 0.261 162 M C 2.064 178.431 176.300 0.112 0.000 1.064 162 M CA 2.139 57.505 55.300 0.109 0.000 1.102 162 M CB -1.338 31.342 32.600 0.134 0.000 1.369 162 M HN 0.358 nan 8.290 nan 0.000 0.408 163 G N -0.153 108.773 108.800 0.211 0.000 2.432 163 G HA2 -0.166 3.791 3.960 -0.004 0.000 0.219 163 G HA3 -0.166 3.791 3.960 -0.004 0.000 0.219 163 G C 1.676 176.632 174.900 0.094 0.000 1.135 163 G CA 0.474 45.725 45.100 0.251 0.000 0.767 163 G HN 0.452 nan 8.290 nan 0.000 0.550 164 I N -0.548 119.963 120.570 -0.098 0.000 2.179 164 I HA -0.202 3.965 4.170 -0.004 0.000 0.242 164 I C 2.346 178.274 176.117 -0.315 0.000 1.088 164 I CA 1.122 62.242 61.300 -0.300 0.000 1.357 164 I CB -0.220 37.397 38.000 -0.638 0.000 1.051 164 I HN 0.167 nan 8.210 nan 0.000 0.409 165 Y N -0.796 119.503 120.300 -0.001 0.000 2.337 165 Y HA -0.091 4.457 4.550 -0.004 0.000 0.293 165 Y C 2.183 178.098 175.900 0.026 0.000 1.123 165 Y CA 0.721 58.799 58.100 -0.036 0.000 1.201 165 Y CB -0.672 37.686 38.460 -0.171 0.000 1.011 165 Y HN -0.006 nan 8.280 nan 0.000 0.545 166 F N 0.628 120.685 119.950 0.179 0.000 2.146 166 F HA -0.164 4.361 4.527 -0.004 0.000 0.298 166 F C 1.865 177.704 175.800 0.064 0.000 1.096 166 F CA 1.220 59.287 58.000 0.111 0.000 1.275 166 F CB -0.603 38.444 39.000 0.077 0.000 1.008 166 F HN 0.040 nan 8.300 nan 0.000 0.480 167 D N -1.660 118.882 120.400 0.236 0.000 2.183 167 D HA -0.183 4.454 4.640 -0.004 0.000 0.203 167 D C 2.056 178.418 176.300 0.104 0.000 0.969 167 D CA 0.822 54.897 54.000 0.125 0.000 0.842 167 D CB -0.659 40.186 40.800 0.075 0.000 0.957 167 D HN 0.247 nan 8.370 nan 0.000 0.484 168 Y N 1.397 121.706 120.300 0.015 0.000 2.128 168 Y HA -0.207 4.341 4.550 -0.003 0.000 0.284 168 Y C 2.152 178.060 175.900 0.013 0.000 1.154 168 Y CA 1.407 59.514 58.100 0.012 0.000 1.149 168 Y CB -0.276 38.211 38.460 0.044 0.000 0.976 168 Y HN -0.081 nan 8.280 nan 0.000 0.505 169 I N -1.377 119.292 120.570 0.166 0.000 2.142 169 I HA -0.406 3.762 4.170 -0.004 0.000 0.240 169 I C 2.526 178.590 176.117 -0.089 0.000 1.078 169 I CA 1.384 62.700 61.300 0.027 0.000 1.343 169 I CB -0.786 37.223 38.000 0.016 0.000 1.046 169 I HN 0.300 nan 8.210 nan 0.000 0.405 170 C N 0.162 119.428 119.300 -0.056 0.000 2.413 170 C HA -0.164 4.293 4.460 -0.004 0.000 0.276 170 C C 3.216 178.155 174.990 -0.085 0.000 1.248 170 C CA 1.356 60.331 59.018 -0.071 0.000 1.742 170 C CB -1.008 26.714 27.740 -0.030 0.000 2.017 170 C HN 0.503 nan 8.230 nan 0.000 0.481 171 S N 0.358 115.992 115.700 -0.109 0.000 2.383 171 S HA -0.057 4.410 4.470 -0.004 0.000 0.227 171 S C 1.983 176.481 174.600 -0.170 0.000 1.026 171 S CA 1.400 59.515 58.200 -0.142 0.000 0.981 171 S CB -0.507 62.579 63.200 -0.189 0.000 0.818 171 S HN 0.779 nan 8.310 nan 0.000 0.472 172 G N 0.571 109.243 108.800 -0.215 0.000 2.598 172 G HA2 0.018 3.976 3.960 -0.004 0.000 0.215 172 G HA3 0.018 3.976 3.960 -0.004 0.000 0.215 172 G C 1.064 175.891 174.900 -0.122 0.000 1.131 172 G CA 0.184 45.171 45.100 -0.188 0.000 0.785 172 G HN 0.443 nan 8.290 nan 0.000 0.539 173 L N 0.518 121.679 121.223 -0.102 0.000 2.585 173 L HA 0.219 4.556 4.340 -0.004 0.000 0.226 173 L C 1.049 177.898 176.870 -0.035 0.000 1.113 173 L CA -0.216 54.585 54.840 -0.064 0.000 0.876 173 L CB 0.230 42.261 42.059 -0.047 0.000 1.072 173 L HN 0.059 nan 8.230 nan 0.000 0.468 174 S N 0.000 115.670 115.700 -0.050 0.000 2.498 174 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 174 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 174 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517