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 1xq5_1_B DATA FIRST_RESID 1 DATA SEQUENCE VVWTDFERAT IADIFSKLDY EAVGGATLAR CLIVYPWTQR YFGNFGNLYN DATA SEQUENCE AAAIMGNPMI AKHGTTILHG LDRAVKNMDN IKATYAELSV LHSEKLHVDP DATA SEQUENCE DNFKLLSDCL TIVVAAQLGK AFSGEVQAAF QKFLSVVVSA LGKQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.826 176.094 -0.447 0.000 1.182 1 V CA 0.000 62.039 62.300 -0.435 0.000 1.235 1 V CB 0.000 31.377 31.823 -0.744 0.000 1.184 2 V N 4.359 124.023 119.914 -0.416 0.000 2.384 2 V HA 0.777 4.895 4.120 -0.003 0.000 0.287 2 V C -1.014 174.922 176.094 -0.263 0.000 1.020 2 V CA -0.350 61.798 62.300 -0.253 0.000 0.850 2 V CB 1.416 33.179 31.823 -0.100 0.000 0.987 2 V HN 0.849 nan 8.190 nan 0.000 0.436 3 W N 3.768 125.087 121.300 0.031 0.000 2.433 3 W HA 0.641 5.299 4.660 -0.002 0.000 0.315 3 W C 1.027 177.576 176.519 0.050 0.000 1.087 3 W CA -0.345 57.027 57.345 0.045 0.000 1.205 3 W CB 1.815 31.300 29.460 0.041 0.000 1.288 3 W HN 0.866 nan 8.180 nan 0.000 0.504 4 T N -1.524 113.223 114.554 0.322 0.000 2.766 4 T HA 0.030 4.378 4.350 -0.003 0.000 0.295 4 T C 0.799 175.634 174.700 0.225 0.000 1.024 4 T CA -0.236 62.004 62.100 0.233 0.000 1.018 4 T CB 0.988 69.992 68.868 0.227 0.000 1.002 4 T HN 0.383 nan 8.240 nan 0.000 0.532 5 D N -0.256 120.247 120.400 0.172 0.000 2.117 5 D HA -0.055 4.583 4.640 -0.003 0.000 0.197 5 D C 1.466 177.847 176.300 0.134 0.000 0.987 5 D CA 0.997 55.074 54.000 0.129 0.000 0.829 5 D CB -0.456 40.407 40.800 0.105 0.000 0.961 5 D HN 0.651 nan 8.370 nan 0.000 0.460 6 F N 1.749 121.729 119.950 0.051 0.000 2.126 6 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 6 F C 2.122 177.950 175.800 0.048 0.000 1.096 6 F CA 1.467 59.491 58.000 0.039 0.000 1.255 6 F CB 0.016 39.040 39.000 0.039 0.000 0.997 6 F HN -0.092 nan 8.300 nan 0.000 0.479 7 E N 0.126 120.393 120.200 0.112 0.000 2.051 7 E HA -0.233 4.115 4.350 -0.003 0.000 0.192 7 E C 2.320 178.829 176.600 -0.151 0.000 0.991 7 E CA 1.498 57.919 56.400 0.035 0.000 0.799 7 E CB -0.191 29.729 29.700 0.366 0.000 0.748 7 E HN 0.439 nan 8.360 nan 0.000 0.449 8 R N 0.335 120.756 120.500 -0.132 0.000 2.083 8 R HA -0.134 4.204 4.340 -0.003 0.000 0.237 8 R C 2.407 178.566 176.300 -0.234 0.000 1.137 8 R CA 1.205 57.147 56.100 -0.262 0.000 0.951 8 R CB -0.367 29.836 30.300 -0.162 0.000 0.851 8 R HN 0.127 nan 8.270 nan 0.000 0.434 9 A N 0.373 123.080 122.820 -0.189 0.000 1.877 9 A HA -0.167 4.152 4.320 -0.003 0.000 0.216 9 A C 2.225 179.666 177.584 -0.238 0.000 1.186 9 A CA 2.027 53.956 52.037 -0.180 0.000 0.620 9 A CB -0.907 18.007 19.000 -0.143 0.000 0.822 9 A HN 0.287 nan 8.150 nan 0.000 0.443 10 T N 0.420 114.741 114.554 -0.388 0.000 2.708 10 T HA -0.111 4.238 4.350 -0.003 0.000 0.266 10 T C 1.811 176.388 174.700 -0.205 0.000 1.037 10 T CA 1.501 63.359 62.100 -0.404 0.000 1.146 10 T CB -0.290 68.149 68.868 -0.714 0.000 0.865 10 T HN 0.283 nan 8.240 nan 0.000 0.435 11 I N 1.685 122.135 120.570 -0.201 0.000 2.179 11 I HA -0.088 4.080 4.170 -0.003 0.000 0.242 11 I C 2.903 178.983 176.117 -0.062 0.000 1.088 11 I CA 1.044 62.257 61.300 -0.144 0.000 1.357 11 I CB -1.690 36.061 38.000 -0.415 0.000 1.051 11 I HN 0.179 nan 8.210 nan 0.000 0.409 12 A N 0.425 123.160 122.820 -0.142 0.000 1.933 12 A HA -0.279 4.039 4.320 -0.003 0.000 0.218 12 A C 2.136 179.716 177.584 -0.007 0.000 1.175 12 A CA 2.207 54.198 52.037 -0.077 0.000 0.628 12 A CB -0.834 18.099 19.000 -0.112 0.000 0.814 12 A HN 0.454 nan 8.150 nan 0.000 0.444 13 D N -0.344 120.026 120.400 -0.051 0.000 2.117 13 D HA -0.100 4.538 4.640 -0.003 0.000 0.198 13 D C 1.720 177.997 176.300 -0.039 0.000 0.982 13 D CA 1.268 55.239 54.000 -0.048 0.000 0.828 13 D CB -0.204 40.546 40.800 -0.084 0.000 0.967 13 D HN 0.477 nan 8.370 nan 0.000 0.464 14 I N -0.505 120.035 120.570 -0.050 0.000 2.099 14 I HA -0.271 3.898 4.170 -0.003 0.000 0.239 14 I C 1.900 177.941 176.117 -0.126 0.000 1.066 14 I CA 0.974 62.197 61.300 -0.128 0.000 1.324 14 I CB -0.353 37.529 38.000 -0.197 0.000 1.037 14 I HN 0.032 nan 8.210 nan 0.000 0.401 15 F N 0.951 120.888 119.950 -0.021 0.000 2.216 15 F HA -0.240 4.285 4.527 -0.003 0.000 0.300 15 F C 2.946 178.789 175.800 0.071 0.000 1.085 15 F CA 1.628 59.676 58.000 0.080 0.000 1.326 15 F CB -0.720 38.322 39.000 0.069 0.000 1.027 15 F HN 0.154 nan 8.300 nan 0.000 0.497 16 S N -0.237 115.544 115.700 0.134 0.000 2.419 16 S HA -0.221 4.247 4.470 -0.003 0.000 0.235 16 S C 1.824 176.410 174.600 -0.023 0.000 1.019 16 S CA 1.289 59.506 58.200 0.028 0.000 0.982 16 S CB -0.367 62.833 63.200 0.001 0.000 0.789 16 S HN 0.369 nan 8.310 nan 0.000 0.490 17 K N 0.163 120.542 120.400 -0.035 0.000 2.356 17 K HA 0.372 4.690 4.320 -0.003 0.000 0.195 17 K C -0.041 176.516 176.600 -0.071 0.000 1.037 17 K CA 0.056 56.304 56.287 -0.064 0.000 1.014 17 K CB 0.080 32.532 32.500 -0.079 0.000 0.815 17 K HN 0.407 nan 8.250 nan 0.000 0.507 18 L N 1.869 123.063 121.223 -0.049 0.000 2.290 18 L HA 0.162 4.500 4.340 -0.003 0.000 0.284 18 L C -0.007 176.873 176.870 0.018 0.000 1.078 18 L CA -0.633 54.199 54.840 -0.013 0.000 0.815 18 L CB 0.740 42.803 42.059 0.007 0.000 1.162 18 L HN 0.106 nan 8.230 nan 0.000 0.435 19 D N 2.758 123.155 120.400 -0.006 0.000 2.339 19 D HA -0.005 4.633 4.640 -0.003 0.000 0.256 19 D C 0.703 177.069 176.300 0.110 0.000 1.214 19 D CA 0.057 54.044 54.000 -0.021 0.000 0.877 19 D CB 0.706 41.495 40.800 -0.019 0.000 1.111 19 D HN 0.473 nan 8.370 nan 0.000 0.478 20 Y N 2.202 122.470 120.300 -0.053 0.000 2.224 20 Y HA -0.186 4.363 4.550 -0.003 0.000 0.289 20 Y C 2.434 178.312 175.900 -0.036 0.000 1.146 20 Y CA 0.418 58.470 58.100 -0.081 0.000 1.182 20 Y CB 0.334 38.645 38.460 -0.248 0.000 0.983 20 Y HN 0.538 nan 8.280 nan 0.000 0.524 21 E N 0.597 120.891 120.200 0.156 0.000 2.031 21 E HA -0.216 4.132 4.350 -0.003 0.000 0.193 21 E C 2.378 179.009 176.600 0.052 0.000 0.994 21 E CA 1.047 57.507 56.400 0.098 0.000 0.800 21 E CB -0.157 29.592 29.700 0.081 0.000 0.752 21 E HN 0.368 nan 8.360 nan 0.000 0.447 22 A N 0.439 123.280 122.820 0.035 0.000 1.877 22 A HA -0.152 4.166 4.320 -0.003 0.000 0.216 22 A C 2.413 179.999 177.584 0.003 0.000 1.186 22 A CA 1.645 53.688 52.037 0.009 0.000 0.620 22 A CB -0.736 18.261 19.000 -0.005 0.000 0.822 22 A HN 0.240 nan 8.150 nan 0.000 0.443 23 V N -0.133 119.788 119.914 0.013 0.000 2.358 23 V HA -0.133 3.985 4.120 -0.003 0.000 0.246 23 V C 2.808 178.901 176.094 -0.001 0.000 1.047 23 V CA 1.829 64.125 62.300 -0.007 0.000 1.035 23 V CB -1.449 30.365 31.823 -0.016 0.000 0.658 23 V HN 0.614 nan 8.190 nan 0.000 0.452 24 G N 0.182 108.991 108.800 0.016 0.000 2.418 24 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.217 24 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.217 24 G C 1.614 176.510 174.900 -0.006 0.000 1.158 24 G CA 0.958 46.059 45.100 0.002 0.000 0.771 24 G HN 0.578 nan 8.290 nan 0.000 0.545 25 G N 0.840 109.637 108.800 -0.005 0.000 2.403 25 G HA2 0.128 4.086 3.960 -0.003 0.000 0.216 25 G HA3 0.128 4.086 3.960 -0.003 0.000 0.216 25 G C 2.009 176.895 174.900 -0.023 0.000 1.154 25 G CA 1.423 46.511 45.100 -0.021 0.000 0.784 25 G HN 0.621 nan 8.290 nan 0.000 0.538 26 A N 0.334 123.143 122.820 -0.019 0.000 1.898 26 A HA 0.038 4.356 4.320 -0.003 0.000 0.216 26 A C 2.515 180.089 177.584 -0.016 0.000 1.181 26 A CA 2.325 54.348 52.037 -0.023 0.000 0.620 26 A CB -0.903 18.080 19.000 -0.028 0.000 0.819 26 A HN 0.266 nan 8.150 nan 0.000 0.442 27 T N 0.187 114.737 114.554 -0.007 0.000 2.652 27 T HA -0.159 4.190 4.350 -0.003 0.000 0.267 27 T C 1.853 176.566 174.700 0.021 0.000 1.039 27 T CA 1.704 63.812 62.100 0.014 0.000 1.153 27 T CB -0.386 68.499 68.868 0.028 0.000 0.863 27 T HN 0.300 nan 8.240 nan 0.000 0.428 28 L N 1.255 122.484 121.223 0.010 0.000 2.056 28 L HA 0.156 4.495 4.340 -0.003 0.000 0.207 28 L C 2.583 179.446 176.870 -0.011 0.000 1.078 28 L CA 1.770 56.613 54.840 0.005 0.000 0.749 28 L CB -1.112 40.938 42.059 -0.016 0.000 0.901 28 L HN 0.222 nan 8.230 nan 0.000 0.433 29 A N -0.295 122.513 122.820 -0.021 0.000 1.883 29 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 29 A C 2.465 180.034 177.584 -0.026 0.000 1.186 29 A CA 1.907 53.929 52.037 -0.026 0.000 0.624 29 A CB -0.627 18.355 19.000 -0.030 0.000 0.822 29 A HN 0.471 nan 8.150 nan 0.000 0.444 30 R N -0.357 120.128 120.500 -0.024 0.000 2.073 30 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 30 R C 2.241 178.513 176.300 -0.046 0.000 1.134 30 R CA 1.950 58.025 56.100 -0.041 0.000 0.952 30 R CB -1.488 28.795 30.300 -0.028 0.000 0.850 30 R HN 0.566 nan 8.270 nan 0.000 0.433 31 C N -0.009 119.302 119.300 0.018 0.000 2.413 31 C HA -0.037 4.421 4.460 -0.003 0.000 0.276 31 C C 2.422 177.423 174.990 0.018 0.000 1.236 31 C CA 0.938 60.010 59.018 0.089 0.000 1.735 31 C CB -1.162 26.664 27.740 0.144 0.000 2.031 31 C HN 0.635 nan 8.230 nan 0.000 0.474 32 L N 0.098 121.323 121.223 0.004 0.000 2.265 32 L HA -0.085 4.253 4.340 -0.003 0.000 0.215 32 L C 2.263 179.102 176.870 -0.052 0.000 1.117 32 L CA 1.227 56.062 54.840 -0.008 0.000 0.782 32 L CB -0.437 41.631 42.059 0.016 0.000 0.914 32 L HN 0.446 nan 8.230 nan 0.000 0.441 33 I N -1.663 118.858 120.570 -0.081 0.000 2.556 33 I HA -0.122 4.046 4.170 -0.003 0.000 0.251 33 I C 2.179 178.190 176.117 -0.176 0.000 1.105 33 I CA 0.408 61.652 61.300 -0.093 0.000 1.436 33 I CB 0.152 38.109 38.000 -0.072 0.000 1.139 33 I HN -0.082 nan 8.210 nan 0.000 0.438 34 V N -0.241 119.497 119.914 -0.293 0.000 2.719 34 V HA -0.153 3.965 4.120 -0.003 0.000 0.252 34 V C 0.121 175.752 176.094 -0.770 0.000 1.065 34 V CA 1.245 63.221 62.300 -0.541 0.000 1.086 34 V CB -0.532 30.832 31.823 -0.765 0.000 0.700 34 V HN 0.328 nan 8.190 nan 0.000 0.467 35 Y N -0.721 119.343 120.300 -0.394 0.000 2.584 35 Y HA 0.402 4.950 4.550 -0.003 0.000 0.358 35 Y C -2.014 173.298 175.900 -0.980 0.000 1.028 35 Y CA -3.079 54.426 58.100 -0.992 0.000 1.148 35 Y CB 0.366 38.294 38.460 -0.887 0.000 1.126 35 Y HN 0.187 nan 8.280 nan 0.000 0.658 36 P HA -0.152 nan 4.420 nan 0.000 0.225 36 P C 1.130 178.436 177.300 0.010 0.000 1.148 36 P CA 1.364 64.395 63.100 -0.116 0.000 0.779 36 P CB -0.114 31.599 31.700 0.023 0.000 0.780 37 W N -1.871 119.515 121.300 0.144 0.000 2.611 37 W HA 0.069 4.727 4.660 -0.002 0.000 0.251 37 W C 1.496 178.099 176.519 0.140 0.000 1.265 37 W CA 0.710 58.117 57.345 0.104 0.000 1.295 37 W CB -2.167 27.346 29.460 0.088 0.000 1.129 37 W HN -0.201 nan 8.180 nan 0.000 0.630 38 T N 0.902 115.478 114.554 0.036 0.000 3.023 38 T HA -0.131 4.218 4.350 -0.003 0.000 0.266 38 T C 1.752 176.669 174.700 0.361 0.000 1.093 38 T CA 1.410 63.662 62.100 0.254 0.000 1.129 38 T CB -0.157 68.735 68.868 0.040 0.000 0.899 38 T HN 0.304 nan 8.240 nan 0.000 0.491 39 Q N 0.729 120.660 119.800 0.219 0.000 2.197 39 Q HA -0.208 4.130 4.340 -0.003 0.000 0.207 39 Q C 2.312 178.406 176.000 0.157 0.000 0.984 39 Q CA 1.575 57.514 55.803 0.226 0.000 0.869 39 Q CB -0.185 28.629 28.738 0.127 0.000 0.906 39 Q HN 0.586 nan 8.270 nan 0.000 0.426 40 R N -0.537 119.973 120.500 0.016 0.000 2.120 40 R HA -0.182 4.157 4.340 -0.003 0.000 0.234 40 R C 1.314 177.429 176.300 -0.308 0.000 1.123 40 R CA 1.606 57.599 56.100 -0.178 0.000 0.975 40 R CB -0.549 29.569 30.300 -0.303 0.000 0.866 40 R HN 0.232 nan 8.270 nan 0.000 0.446 41 Y N -0.003 120.206 120.300 -0.151 0.000 2.421 41 Y HA 0.011 4.559 4.550 -0.003 0.000 0.292 41 Y C 0.492 175.964 175.900 -0.715 0.000 1.136 41 Y CA 0.666 58.501 58.100 -0.442 0.000 1.255 41 Y CB 0.085 38.193 38.460 -0.587 0.000 0.991 41 Y HN 0.004 nan 8.280 nan 0.000 0.552 42 F N -1.096 118.741 119.950 -0.189 0.000 2.942 42 F HA 0.393 4.919 4.527 -0.002 0.000 0.324 42 F C 1.658 177.233 175.800 -0.375 0.000 1.265 42 F CA -0.626 57.050 58.000 -0.540 0.000 1.255 42 F CB -0.080 38.332 39.000 -0.980 0.000 1.048 42 F HN -0.085 nan 8.300 nan 0.000 0.512 43 G N 0.384 109.113 108.800 -0.118 0.000 2.485 43 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.221 43 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.221 43 G C 0.781 175.675 174.900 -0.011 0.000 1.115 43 G CA 0.483 45.549 45.100 -0.057 0.000 0.751 43 G HN 0.464 nan 8.290 nan 0.000 0.567 44 N N -0.135 118.553 118.700 -0.020 0.000 3.131 44 N HA 0.338 5.076 4.740 -0.003 0.000 0.312 44 N C -0.322 175.342 175.510 0.257 0.000 1.433 44 N CA -0.537 52.554 53.050 0.069 0.000 1.141 44 N CB 0.398 38.908 38.487 0.038 0.000 1.431 44 N HN 0.066 nan 8.380 nan 0.000 0.523 45 F N -0.140 119.840 119.950 0.050 0.000 2.537 45 F HA 0.421 4.947 4.527 -0.002 0.000 0.275 45 F C 1.637 177.446 175.800 0.016 0.000 0.947 45 F CA 0.451 58.476 58.000 0.042 0.000 1.238 45 F CB 0.265 39.295 39.000 0.051 0.000 1.071 45 F HN 0.237 nan 8.300 nan 0.000 0.749 46 G N -0.075 108.846 108.800 0.202 0.000 2.198 46 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.057 46 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.057 46 G C -0.848 174.068 174.900 0.027 0.000 0.803 46 G CA -0.794 44.354 45.100 0.080 0.000 1.140 46 G HN 0.038 nan 8.290 nan 0.000 0.405 47 N N 1.985 120.695 118.700 0.017 0.000 2.420 47 N HA 0.398 5.137 4.740 -0.003 0.000 0.262 47 N C 1.395 176.873 175.510 -0.053 0.000 1.144 47 N CA -0.107 52.920 53.050 -0.038 0.000 0.952 47 N CB 0.585 39.109 38.487 0.063 0.000 1.081 47 N HN 0.502 nan 8.380 nan 0.000 0.480 48 L N 0.910 122.014 121.223 -0.197 0.000 2.645 48 L HA 0.291 4.629 4.340 -0.003 0.000 0.234 48 L C -0.140 176.684 176.870 -0.077 0.000 1.165 48 L CA -0.123 54.641 54.840 -0.127 0.000 0.944 48 L CB -0.488 41.485 42.059 -0.144 0.000 1.149 48 L HN 0.405 nan 8.230 nan 0.000 0.446 49 Y N -0.178 120.145 120.300 0.038 0.000 2.875 49 Y HA 0.269 4.817 4.550 -0.003 0.000 0.466 49 Y C 1.425 177.338 175.900 0.022 0.000 1.393 49 Y CA -1.266 56.851 58.100 0.028 0.000 1.909 49 Y CB -0.442 38.031 38.460 0.022 0.000 1.710 49 Y HN 0.057 nan 8.280 nan 0.000 0.706 50 N N 0.134 118.969 118.700 0.225 0.000 2.237 50 N HA -0.063 4.675 4.740 -0.003 0.000 0.222 50 N C 0.856 176.410 175.510 0.074 0.000 1.311 50 N CA 0.764 53.876 53.050 0.104 0.000 0.880 50 N CB 0.743 39.264 38.487 0.055 0.000 1.106 50 N HN 0.665 nan 8.380 nan 0.000 0.435 51 A N 1.616 124.460 122.820 0.040 0.000 2.019 51 A HA -0.080 4.238 4.320 -0.003 0.000 0.219 51 A C 2.077 179.671 177.584 0.017 0.000 1.164 51 A CA 2.013 54.062 52.037 0.020 0.000 0.644 51 A CB -0.809 18.192 19.000 0.003 0.000 0.805 51 A HN 0.745 nan 8.150 nan 0.000 0.449 52 A N -0.285 122.548 122.820 0.021 0.000 1.969 52 A HA 0.229 4.548 4.320 -0.003 0.000 0.218 52 A C 2.414 180.012 177.584 0.023 0.000 1.169 52 A CA 1.742 53.788 52.037 0.015 0.000 0.635 52 A CB -0.757 18.250 19.000 0.012 0.000 0.810 52 A HN 0.968 nan 8.150 nan 0.000 0.445 53 A N -0.009 122.839 122.820 0.047 0.000 1.929 53 A HA 0.008 4.326 4.320 -0.003 0.000 0.216 53 A C 2.081 179.682 177.584 0.029 0.000 1.176 53 A CA 1.309 53.379 52.037 0.056 0.000 0.628 53 A CB -0.469 18.598 19.000 0.112 0.000 0.816 53 A HN 0.478 nan 8.150 nan 0.000 0.444 54 I N -0.517 120.069 120.570 0.027 0.000 2.202 54 I HA -0.244 3.924 4.170 -0.003 0.000 0.242 54 I C 2.465 178.572 176.117 -0.017 0.000 1.091 54 I CA 1.163 62.468 61.300 0.008 0.000 1.368 54 I CB -0.469 37.540 38.000 0.015 0.000 1.058 54 I HN 0.275 nan 8.210 nan 0.000 0.410 55 M N 0.370 119.963 119.600 -0.012 0.000 2.149 55 M HA -0.111 4.367 4.480 -0.003 0.000 0.261 55 M C 2.120 178.404 176.300 -0.027 0.000 1.064 55 M CA 1.685 56.973 55.300 -0.021 0.000 1.102 55 M CB -1.649 30.942 32.600 -0.015 0.000 1.369 55 M HN 0.294 nan 8.290 nan 0.000 0.408 56 G N -0.241 108.546 108.800 -0.021 0.000 3.088 56 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.217 56 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.217 56 G C 0.580 175.455 174.900 -0.041 0.000 1.159 56 G CA -0.290 44.795 45.100 -0.025 0.000 0.760 56 G HN 0.369 nan 8.290 nan 0.000 0.550 57 N N 1.532 120.197 118.700 -0.059 0.000 2.438 57 N HA 0.087 4.825 4.740 -0.003 0.000 0.267 57 N C -1.189 174.235 175.510 -0.144 0.000 1.222 57 N CA -1.215 51.776 53.050 -0.098 0.000 0.930 57 N CB 2.195 40.613 38.487 -0.115 0.000 1.083 57 N HN 0.004 nan 8.380 nan 0.000 0.476 58 P HA -0.086 nan 4.420 nan 0.000 0.220 58 P C 1.546 178.726 177.300 -0.201 0.000 1.152 58 P CA 0.883 63.908 63.100 -0.124 0.000 0.812 58 P CB 0.330 31.983 31.700 -0.079 0.000 0.792 59 M N -0.831 118.580 119.600 -0.315 0.000 2.132 59 M HA -0.069 4.409 4.480 -0.003 0.000 0.263 59 M C 2.400 178.154 176.300 -0.911 0.000 1.065 59 M CA 1.304 56.280 55.300 -0.540 0.000 1.122 59 M CB -1.216 30.986 32.600 -0.663 0.000 1.365 59 M HN -0.055 nan 8.290 nan 0.000 0.411 60 I N 0.293 120.314 120.570 -0.915 0.000 2.179 60 I HA -0.268 3.901 4.170 -0.003 0.000 0.242 60 I C 2.698 178.661 176.117 -0.255 0.000 1.088 60 I CA 1.176 62.099 61.300 -0.629 0.000 1.357 60 I CB -0.602 37.204 38.000 -0.324 0.000 1.051 60 I HN 0.220 nan 8.210 nan 0.000 0.409 61 A N 0.825 123.531 122.820 -0.191 0.000 1.869 61 A HA -0.337 3.982 4.320 -0.003 0.000 0.218 61 A C 2.401 179.955 177.584 -0.051 0.000 1.203 61 A CA 2.359 54.341 52.037 -0.093 0.000 0.638 61 A CB -0.785 18.169 19.000 -0.075 0.000 0.831 61 A HN 0.351 nan 8.150 nan 0.000 0.450 62 K N -1.703 118.661 120.400 -0.060 0.000 2.020 62 K HA -0.292 4.026 4.320 -0.003 0.000 0.212 62 K C 2.117 178.772 176.600 0.092 0.000 1.050 62 K CA 2.197 58.491 56.287 0.013 0.000 0.929 62 K CB -0.357 32.141 32.500 -0.002 0.000 0.714 62 K HN 0.684 nan 8.250 nan 0.000 0.443 63 H N -0.486 118.596 119.070 0.021 0.000 2.389 63 H HA 0.013 4.567 4.556 -0.003 0.000 0.299 63 H C 1.831 177.233 175.328 0.124 0.000 1.081 63 H CA 1.859 58.003 56.048 0.161 0.000 1.345 63 H CB -0.555 29.447 29.762 0.399 0.000 1.393 63 H HN 0.373 nan 8.280 nan 0.000 0.520 64 G N -0.860 107.922 108.800 -0.029 0.000 2.469 64 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.219 64 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.219 64 G C 1.750 176.624 174.900 -0.043 0.000 1.150 64 G CA 1.515 46.576 45.100 -0.065 0.000 0.763 64 G HN 0.486 nan 8.290 nan 0.000 0.561 65 T N 0.766 115.332 114.554 0.020 0.000 2.746 65 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 65 T C 2.578 177.368 174.700 0.151 0.000 1.039 65 T CA 1.753 63.917 62.100 0.108 0.000 1.142 65 T CB -0.515 68.448 68.868 0.158 0.000 0.866 65 T HN 0.295 nan 8.240 nan 0.000 0.444 66 T N 2.092 116.689 114.554 0.071 0.000 2.746 66 T HA 0.039 4.388 4.350 -0.003 0.000 0.267 66 T C 1.976 176.674 174.700 -0.004 0.000 1.039 66 T CA 0.823 62.966 62.100 0.072 0.000 1.142 66 T CB -0.414 68.502 68.868 0.080 0.000 0.866 66 T HN 0.333 nan 8.240 nan 0.000 0.444 67 I N 0.858 121.345 120.570 -0.139 0.000 2.163 67 I HA -0.166 4.003 4.170 -0.003 0.000 0.243 67 I C 2.327 178.415 176.117 -0.049 0.000 1.085 67 I CA 1.042 62.286 61.300 -0.094 0.000 1.347 67 I CB -0.380 37.557 38.000 -0.105 0.000 1.044 67 I HN 0.204 nan 8.210 nan 0.000 0.408 68 L N 0.003 121.171 121.223 -0.091 0.000 2.046 68 L HA -0.251 4.087 4.340 -0.003 0.000 0.208 68 L C 2.545 179.157 176.870 -0.429 0.000 1.077 68 L CA 2.146 56.830 54.840 -0.260 0.000 0.747 68 L CB -1.552 40.294 42.059 -0.354 0.000 0.896 68 L HN 0.354 nan 8.230 nan 0.000 0.432 69 H N -0.932 118.056 119.070 -0.136 0.000 2.387 69 H HA -0.098 4.456 4.556 -0.003 0.000 0.299 69 H C 2.207 177.505 175.328 -0.050 0.000 1.090 69 H CA 1.268 57.294 56.048 -0.037 0.000 1.332 69 H CB -0.190 29.613 29.762 0.067 0.000 1.386 69 H HN 0.368 nan 8.280 nan 0.000 0.516 70 G N 0.382 109.208 108.800 0.044 0.000 2.446 70 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.217 70 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.217 70 G C 1.575 176.503 174.900 0.046 0.000 1.168 70 G CA 0.905 45.995 45.100 -0.016 0.000 0.771 70 G HN 0.287 nan 8.290 nan 0.000 0.551 71 L N 0.242 121.484 121.223 0.031 0.000 2.083 71 L HA -0.051 4.287 4.340 -0.003 0.000 0.209 71 L C 2.486 179.247 176.870 -0.181 0.000 1.083 71 L CA 1.436 56.306 54.840 0.048 0.000 0.752 71 L CB -0.422 41.724 42.059 0.145 0.000 0.899 71 L HN 0.250 nan 8.230 nan 0.000 0.433 72 D N 0.110 120.345 120.400 -0.275 0.000 2.149 72 D HA -0.204 4.434 4.640 -0.003 0.000 0.198 72 D C 2.265 178.519 176.300 -0.077 0.000 0.990 72 D CA 1.208 55.061 54.000 -0.245 0.000 0.839 72 D CB 0.169 40.963 40.800 -0.011 0.000 0.948 72 D HN 0.119 nan 8.370 nan 0.000 0.460 73 R N -0.066 120.452 120.500 0.031 0.000 2.127 73 R HA -0.038 4.300 4.340 -0.003 0.000 0.238 73 R C 2.291 178.662 176.300 0.118 0.000 1.134 73 R CA 1.233 57.385 56.100 0.086 0.000 0.975 73 R CB -0.254 30.110 30.300 0.107 0.000 0.865 73 R HN 0.177 nan 8.270 nan 0.000 0.447 74 A N 0.440 123.357 122.820 0.161 0.000 1.929 74 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 74 A C 2.275 179.896 177.584 0.061 0.000 1.176 74 A CA 0.993 53.083 52.037 0.090 0.000 0.628 74 A CB -0.316 18.654 19.000 -0.050 0.000 0.816 74 A HN 0.109 nan 8.150 nan 0.000 0.444 75 V N 0.635 120.492 119.914 -0.095 0.000 2.490 75 V HA -0.206 3.912 4.120 -0.003 0.000 0.250 75 V C 2.031 178.015 176.094 -0.184 0.000 1.061 75 V CA 1.990 64.100 62.300 -0.317 0.000 1.064 75 V CB -0.547 30.908 31.823 -0.612 0.000 0.670 75 V HN 0.449 nan 8.190 nan 0.000 0.461 76 K N 0.092 120.433 120.400 -0.098 0.000 2.444 76 K HA 0.135 4.454 4.320 -0.003 0.000 0.193 76 K C 0.493 177.081 176.600 -0.021 0.000 1.024 76 K CA 0.216 56.473 56.287 -0.050 0.000 1.077 76 K CB 0.071 32.562 32.500 -0.014 0.000 0.833 76 K HN 0.430 nan 8.250 nan 0.000 0.517 77 N N 0.665 119.360 118.700 -0.008 0.000 2.588 77 N HA 0.153 4.891 4.740 -0.003 0.000 0.298 77 N C 0.728 176.261 175.510 0.039 0.000 1.718 77 N CA -0.032 53.032 53.050 0.023 0.000 0.888 77 N CB 0.720 39.236 38.487 0.049 0.000 1.389 77 N HN -0.034 nan 8.380 nan 0.000 0.491 78 M N -0.221 119.381 119.600 0.005 0.000 2.267 78 M HA -0.074 4.404 4.480 -0.003 0.000 0.263 78 M C 0.292 176.779 176.300 0.312 0.000 1.063 78 M CA 1.452 56.779 55.300 0.045 0.000 1.090 78 M CB -0.207 32.225 32.600 -0.281 0.000 1.392 78 M HN 0.080 nan 8.290 nan 0.000 0.422 79 D N -0.619 119.906 120.400 0.207 0.000 2.368 79 D HA 0.056 4.695 4.640 -0.003 0.000 0.218 79 D C 0.288 176.658 176.300 0.117 0.000 1.112 79 D CA 0.243 54.371 54.000 0.214 0.000 0.834 79 D CB 0.011 40.907 40.800 0.161 0.000 0.953 79 D HN 0.269 nan 8.370 nan 0.000 0.505 80 N N 0.609 119.364 118.700 0.092 0.000 2.595 80 N HA 0.147 4.886 4.740 -0.003 0.000 0.291 80 N C 0.791 176.320 175.510 0.031 0.000 1.706 80 N CA -0.060 53.021 53.050 0.052 0.000 0.867 80 N CB 0.167 38.682 38.487 0.047 0.000 1.414 80 N HN -0.083 nan 8.380 nan 0.000 0.492 81 I N -0.104 120.468 120.570 0.003 0.000 2.252 81 I HA -0.178 3.990 4.170 -0.003 0.000 0.245 81 I C 2.335 178.386 176.117 -0.111 0.000 1.102 81 I CA 0.802 62.038 61.300 -0.107 0.000 1.385 81 I CB -0.001 37.871 38.000 -0.214 0.000 1.064 81 I HN 0.298 nan 8.210 nan 0.000 0.414 82 K N 1.580 121.935 120.400 -0.075 0.000 2.044 82 K HA -0.242 4.076 4.320 -0.003 0.000 0.210 82 K C 2.193 178.808 176.600 0.025 0.000 1.049 82 K CA 1.860 58.123 56.287 -0.041 0.000 0.927 82 K CB -0.144 32.338 32.500 -0.030 0.000 0.713 82 K HN 0.300 nan 8.250 nan 0.000 0.443 83 A N 0.459 123.297 122.820 0.030 0.000 1.898 83 A HA -0.116 4.203 4.320 -0.003 0.000 0.216 83 A C 2.183 179.811 177.584 0.072 0.000 1.181 83 A CA 2.096 54.159 52.037 0.042 0.000 0.620 83 A CB -0.963 18.057 19.000 0.033 0.000 0.819 83 A HN 0.462 nan 8.150 nan 0.000 0.442 84 T N -1.331 113.285 114.554 0.104 0.000 2.759 84 T HA -0.146 4.202 4.350 -0.003 0.000 0.269 84 T C 1.304 176.144 174.700 0.234 0.000 1.042 84 T CA 1.629 63.827 62.100 0.163 0.000 1.140 84 T CB -0.373 68.614 68.868 0.199 0.000 0.864 84 T HN 0.516 nan 8.240 nan 0.000 0.455 85 Y N 0.833 121.107 120.300 -0.044 0.000 2.461 85 Y HA 0.519 5.067 4.550 -0.003 0.000 0.277 85 Y C 2.096 177.964 175.900 -0.053 0.000 1.182 85 Y CA -1.086 56.978 58.100 -0.061 0.000 1.276 85 Y CB -0.904 37.491 38.460 -0.109 0.000 1.087 85 Y HN 0.175 nan 8.280 nan 0.000 0.519 86 A N 0.122 122.993 122.820 0.085 0.000 1.903 86 A HA -0.218 4.100 4.320 -0.003 0.000 0.219 86 A C 2.221 179.805 177.584 0.001 0.000 1.191 86 A CA 2.071 54.125 52.037 0.029 0.000 0.638 86 A CB -0.253 18.758 19.000 0.019 0.000 0.823 86 A HN 0.282 nan 8.150 nan 0.000 0.451 87 E N -0.372 119.821 120.200 -0.012 0.000 2.158 87 E HA -0.024 4.325 4.350 -0.003 0.000 0.191 87 E C 2.091 178.673 176.600 -0.030 0.000 0.982 87 E CA 0.491 56.875 56.400 -0.027 0.000 0.823 87 E CB -0.321 29.360 29.700 -0.032 0.000 0.766 87 E HN 0.683 nan 8.360 nan 0.000 0.468 88 L N 0.569 121.763 121.223 -0.048 0.000 2.046 88 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 88 L C 2.676 179.609 176.870 0.105 0.000 1.077 88 L CA 1.204 56.037 54.840 -0.010 0.000 0.747 88 L CB -0.454 41.458 42.059 -0.246 0.000 0.896 88 L HN 0.108 nan 8.230 nan 0.000 0.432 89 S N -0.426 115.289 115.700 0.025 0.000 2.356 89 S HA -0.168 4.300 4.470 -0.003 0.000 0.223 89 S C 2.000 176.606 174.600 0.010 0.000 1.032 89 S CA 1.453 59.659 58.200 0.010 0.000 1.005 89 S CB -0.187 62.999 63.200 -0.025 0.000 0.867 89 S HN 0.178 nan 8.310 nan 0.000 0.449 90 V N 2.407 122.309 119.914 -0.020 0.000 2.287 90 V HA -0.165 3.953 4.120 -0.003 0.000 0.248 90 V C 2.439 178.493 176.094 -0.066 0.000 1.053 90 V CA 2.069 64.339 62.300 -0.051 0.000 1.027 90 V CB -0.699 31.094 31.823 -0.051 0.000 0.646 90 V HN 0.550 nan 8.190 nan 0.000 0.447 91 L N -0.536 120.652 121.223 -0.058 0.000 1.989 91 L HA -0.267 4.071 4.340 -0.003 0.000 0.211 91 L C 2.480 179.249 176.870 -0.169 0.000 1.071 91 L CA 2.371 57.129 54.840 -0.136 0.000 0.749 91 L CB -0.514 41.435 42.059 -0.183 0.000 0.890 91 L HN 0.458 nan 8.230 nan 0.000 0.431 92 H N -1.554 117.485 119.070 -0.052 0.000 2.535 92 H HA 0.025 4.579 4.556 -0.003 0.000 0.273 92 H C 2.123 177.437 175.328 -0.024 0.000 0.983 92 H CA 0.942 56.992 56.048 0.004 0.000 1.238 92 H CB 0.334 30.192 29.762 0.160 0.000 1.412 92 H HN 0.297 nan 8.280 nan 0.000 0.562 93 S N -0.222 115.492 115.700 0.023 0.000 2.440 93 S HA -0.023 4.445 4.470 -0.003 0.000 0.194 93 S C 1.782 176.134 174.600 -0.412 0.000 0.952 93 S CA 0.112 58.252 58.200 -0.100 0.000 0.898 93 S CB 0.029 63.186 63.200 -0.072 0.000 0.875 93 S HN 0.373 nan 8.310 nan 0.000 0.581 94 E N 1.318 121.330 120.200 -0.314 0.000 2.085 94 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 94 E C 2.021 178.354 176.600 -0.444 0.000 0.994 94 E CA 1.157 57.342 56.400 -0.359 0.000 0.801 94 E CB -0.053 29.555 29.700 -0.153 0.000 0.743 94 E HN 0.350 nan 8.360 nan 0.000 0.453 95 K N 0.612 120.833 120.400 -0.299 0.000 2.121 95 K HA 0.010 4.328 4.320 -0.003 0.000 0.203 95 K C 1.969 178.474 176.600 -0.158 0.000 1.041 95 K CA 0.388 56.562 56.287 -0.189 0.000 0.969 95 K CB 0.163 32.583 32.500 -0.133 0.000 0.799 95 K HN 0.010 nan 8.250 nan 0.000 0.456 96 L N -0.123 120.998 121.223 -0.170 0.000 2.375 96 L HA 0.106 4.445 4.340 -0.003 0.000 0.215 96 L C -0.112 176.796 176.870 0.063 0.000 1.108 96 L CA 0.258 55.056 54.840 -0.071 0.000 0.830 96 L CB -0.324 41.649 42.059 -0.143 0.000 0.959 96 L HN 0.399 nan 8.230 nan 0.000 0.457 97 H N -1.077 118.007 119.070 0.022 0.000 2.677 97 H HA -0.119 4.435 4.556 -0.003 0.000 0.321 97 H C -0.299 175.057 175.328 0.046 0.000 1.171 97 H CA -0.246 55.828 56.048 0.042 0.000 1.139 97 H CB -1.503 28.290 29.762 0.052 0.000 1.515 97 H HN -0.012 nan 8.280 nan 0.000 0.423 98 V N 1.197 121.075 119.914 -0.060 0.000 2.439 98 V HA -0.037 4.082 4.120 -0.003 0.000 0.271 98 V C 1.014 176.900 176.094 -0.346 0.000 1.040 98 V CA 0.127 62.153 62.300 -0.456 0.000 1.002 98 V CB 0.932 32.404 31.823 -0.584 0.000 1.000 98 V HN 0.478 nan 8.190 nan 0.000 0.477 99 D N 7.986 128.254 120.400 -0.221 0.000 2.493 99 D HA 0.041 4.679 4.640 -0.003 0.000 0.240 99 D C -1.054 174.995 176.300 -0.418 0.000 1.142 99 D CA -0.867 53.031 54.000 -0.169 0.000 0.872 99 D CB 1.152 41.936 40.800 -0.027 0.000 1.173 99 D HN 0.330 nan 8.370 nan 0.000 0.467 100 P HA -0.140 nan 4.420 nan 0.000 0.228 100 P C 0.765 177.911 177.300 -0.257 0.000 1.151 100 P CA 0.576 63.426 63.100 -0.417 0.000 0.770 100 P CB 0.287 32.003 31.700 0.026 0.000 0.786 101 D N 0.079 120.383 120.400 -0.160 0.000 2.221 101 D HA -0.131 4.508 4.640 -0.003 0.000 0.204 101 D C 1.502 177.731 176.300 -0.118 0.000 0.982 101 D CA 0.802 54.754 54.000 -0.080 0.000 0.857 101 D CB -0.180 40.600 40.800 -0.032 0.000 0.934 101 D HN 0.095 nan 8.370 nan 0.000 0.475 102 N N -0.103 118.455 118.700 -0.237 0.000 2.331 102 N HA -0.117 4.621 4.740 -0.003 0.000 0.180 102 N C 1.708 177.138 175.510 -0.132 0.000 1.019 102 N CA 0.441 53.367 53.050 -0.207 0.000 0.881 102 N CB -0.377 37.940 38.487 -0.283 0.000 0.972 102 N HN 0.240 nan 8.380 nan 0.000 0.435 103 F N 1.788 121.704 119.950 -0.056 0.000 2.171 103 F HA -0.071 4.454 4.527 -0.003 0.000 0.300 103 F C 2.449 178.223 175.800 -0.042 0.000 1.090 103 F CA 0.756 58.721 58.000 -0.059 0.000 1.293 103 F CB -0.594 38.359 39.000 -0.079 0.000 1.013 103 F HN 0.055 nan 8.300 nan 0.000 0.486 104 K N 0.716 121.187 120.400 0.118 0.000 2.116 104 K HA -0.067 4.251 4.320 -0.003 0.000 0.203 104 K C 1.975 178.586 176.600 0.019 0.000 1.052 104 K CA 0.874 57.198 56.287 0.062 0.000 0.952 104 K CB -0.240 32.285 32.500 0.041 0.000 0.729 104 K HN 0.231 nan 8.250 nan 0.000 0.446 105 L N 1.119 122.300 121.223 -0.069 0.000 1.989 105 L HA -0.211 4.127 4.340 -0.003 0.000 0.211 105 L C 2.582 179.470 176.870 0.030 0.000 1.071 105 L CA 0.927 55.651 54.840 -0.192 0.000 0.749 105 L CB -0.756 41.009 42.059 -0.490 0.000 0.890 105 L HN 0.346 nan 8.230 nan 0.000 0.431 106 L N -0.198 121.068 121.223 0.072 0.000 2.012 106 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 106 L C 2.615 179.562 176.870 0.128 0.000 1.073 106 L CA 2.032 56.951 54.840 0.132 0.000 0.748 106 L CB -0.775 41.378 42.059 0.157 0.000 0.891 106 L HN 0.248 nan 8.230 nan 0.000 0.431 107 S N 0.213 115.979 115.700 0.110 0.000 2.370 107 S HA -0.186 4.283 4.470 -0.003 0.000 0.226 107 S C 1.483 176.163 174.600 0.135 0.000 1.033 107 S CA 1.452 59.710 58.200 0.097 0.000 1.011 107 S CB -0.326 62.904 63.200 0.051 0.000 0.852 107 S HN 0.515 nan 8.310 nan 0.000 0.457 108 D N 0.830 121.312 120.400 0.136 0.000 2.144 108 D HA -0.064 4.574 4.640 -0.003 0.000 0.199 108 D C 2.031 178.432 176.300 0.169 0.000 0.984 108 D CA 0.787 54.886 54.000 0.165 0.000 0.834 108 D CB -0.558 40.343 40.800 0.168 0.000 0.955 108 D HN 0.363 nan 8.370 nan 0.000 0.465 109 C N 0.343 119.748 119.300 0.176 0.000 2.446 109 C HA -0.063 4.395 4.460 -0.003 0.000 0.277 109 C C 2.691 177.737 174.990 0.094 0.000 1.275 109 C CA 0.037 59.134 59.018 0.133 0.000 1.727 109 C CB -0.947 26.877 27.740 0.140 0.000 2.010 109 C HN 0.327 nan 8.230 nan 0.000 0.486 110 L N 1.009 122.305 121.223 0.122 0.000 2.046 110 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 110 L C 2.440 179.393 176.870 0.138 0.000 1.077 110 L CA 2.213 57.129 54.840 0.126 0.000 0.747 110 L CB -1.239 40.931 42.059 0.186 0.000 0.896 110 L HN 0.256 nan 8.230 nan 0.000 0.432 111 T N 0.094 114.789 114.554 0.235 0.000 2.720 111 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 111 T C 1.920 176.583 174.700 -0.062 0.000 1.037 111 T CA 2.275 64.507 62.100 0.220 0.000 1.144 111 T CB -0.380 68.686 68.868 0.331 0.000 0.864 111 T HN 0.353 nan 8.240 nan 0.000 0.444 112 I N 0.516 121.082 120.570 -0.006 0.000 2.353 112 I HA -0.110 4.058 4.170 -0.003 0.000 0.248 112 I C 2.396 178.437 176.117 -0.126 0.000 1.119 112 I CA 0.660 61.925 61.300 -0.059 0.000 1.417 112 I CB -0.295 37.708 38.000 0.004 0.000 1.078 112 I HN 0.073 nan 8.210 nan 0.000 0.421 113 V N 0.146 119.997 119.914 -0.105 0.000 2.343 113 V HA -0.238 3.881 4.120 -0.003 0.000 0.247 113 V C 2.365 178.324 176.094 -0.226 0.000 1.051 113 V CA 1.567 63.790 62.300 -0.127 0.000 1.036 113 V CB -0.418 31.359 31.823 -0.077 0.000 0.654 113 V HN 0.247 nan 8.190 nan 0.000 0.451 114 V N 0.042 119.750 119.914 -0.343 0.000 2.453 114 V HA -0.155 3.963 4.120 -0.003 0.000 0.247 114 V C 2.671 178.335 176.094 -0.717 0.000 1.048 114 V CA 1.666 63.634 62.300 -0.554 0.000 1.049 114 V CB -0.920 30.419 31.823 -0.807 0.000 0.672 114 V HN 0.540 nan 8.190 nan 0.000 0.457 115 A N 0.264 122.569 122.820 -0.858 0.000 1.883 115 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 115 A C 2.444 179.851 177.584 -0.295 0.000 1.186 115 A CA 2.229 53.841 52.037 -0.708 0.000 0.624 115 A CB -0.838 17.930 19.000 -0.386 0.000 0.822 115 A HN 0.561 nan 8.150 nan 0.000 0.444 116 A N -0.917 121.770 122.820 -0.223 0.000 1.883 116 A HA -0.249 4.069 4.320 -0.003 0.000 0.217 116 A C 2.245 179.754 177.584 -0.124 0.000 1.186 116 A CA 1.933 53.893 52.037 -0.129 0.000 0.624 116 A CB -0.638 18.300 19.000 -0.104 0.000 0.822 116 A HN 0.679 nan 8.150 nan 0.000 0.444 117 Q N -0.507 119.195 119.800 -0.164 0.000 2.016 117 Q HA -0.095 4.243 4.340 -0.003 0.000 0.200 117 Q C 2.041 177.969 176.000 -0.119 0.000 0.978 117 Q CA 1.562 57.283 55.803 -0.137 0.000 0.833 117 Q CB -0.188 28.456 28.738 -0.156 0.000 0.895 117 Q HN 0.674 nan 8.270 nan 0.000 0.427 118 L N -0.454 120.677 121.223 -0.154 0.000 2.179 118 L HA 0.064 4.402 4.340 -0.003 0.000 0.208 118 L C 1.607 178.468 176.870 -0.015 0.000 1.096 118 L CA 0.572 55.364 54.840 -0.080 0.000 0.779 118 L CB -0.719 41.300 42.059 -0.065 0.000 0.922 118 L HN 0.588 nan 8.230 nan 0.000 0.443 119 G N 1.050 109.842 108.800 -0.012 0.000 2.531 119 G HA2 -0.465 3.493 3.960 -0.003 0.000 0.274 119 G HA3 -0.465 3.493 3.960 -0.003 0.000 0.274 119 G C 0.711 175.654 174.900 0.071 0.000 1.159 119 G CA 0.663 45.776 45.100 0.021 0.000 0.969 119 G HN 0.254 nan 8.290 nan 0.000 0.554 120 K N 1.196 121.625 120.400 0.049 0.000 2.362 120 K HA 0.312 4.630 4.320 -0.003 0.000 0.200 120 K C 2.791 179.427 176.600 0.060 0.000 1.046 120 K CA 2.061 58.380 56.287 0.052 0.000 0.952 120 K CB -0.548 31.971 32.500 0.031 0.000 0.753 120 K HN 0.974 nan 8.250 nan 0.000 0.466 121 A N 0.300 123.158 122.820 0.063 0.000 2.019 121 A HA -0.105 4.214 4.320 -0.003 0.000 0.219 121 A C 0.945 178.588 177.584 0.098 0.000 1.164 121 A CA 0.624 52.699 52.037 0.064 0.000 0.644 121 A CB -0.467 18.560 19.000 0.046 0.000 0.805 121 A HN 0.408 nan 8.150 nan 0.000 0.449 122 F N 2.537 122.466 119.950 -0.036 0.000 2.626 122 F HA 0.292 4.817 4.527 -0.002 0.000 0.353 122 F C 1.054 176.855 175.800 0.002 0.000 1.230 122 F CA -0.691 57.284 58.000 -0.042 0.000 1.298 122 F CB -0.437 38.514 39.000 -0.082 0.000 1.670 122 F HN 0.200 nan 8.300 nan 0.000 0.633 123 S N 0.928 116.545 115.700 -0.138 0.000 2.626 123 S HA 0.348 4.816 4.470 -0.003 0.000 0.257 123 S C 1.666 176.147 174.600 -0.199 0.000 1.288 123 S CA -0.333 57.805 58.200 -0.103 0.000 0.980 123 S CB 0.805 63.982 63.200 -0.038 0.000 0.975 123 S HN 0.537 nan 8.310 nan 0.000 0.577 124 G N -0.166 108.577 108.800 -0.096 0.000 2.440 124 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.218 124 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.218 124 G C 1.214 176.072 174.900 -0.069 0.000 1.154 124 G CA 0.800 45.854 45.100 -0.076 0.000 0.767 124 G HN 0.826 nan 8.290 nan 0.000 0.552 125 E N -0.367 119.812 120.200 -0.036 0.000 2.077 125 E HA -0.093 4.256 4.350 -0.003 0.000 0.193 125 E C 2.767 179.467 176.600 0.166 0.000 0.989 125 E CA 0.972 57.396 56.400 0.040 0.000 0.800 125 E CB -0.085 29.591 29.700 -0.039 0.000 0.746 125 E HN 0.302 nan 8.360 nan 0.000 0.452 126 V N 1.025 120.964 119.914 0.041 0.000 2.358 126 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 126 V C 2.465 178.386 176.094 -0.288 0.000 1.047 126 V CA 1.944 64.192 62.300 -0.088 0.000 1.035 126 V CB -0.449 31.253 31.823 -0.202 0.000 0.658 126 V HN 0.313 nan 8.190 nan 0.000 0.452 127 Q N -0.119 119.325 119.800 -0.593 0.000 2.124 127 Q HA -0.209 4.129 4.340 -0.003 0.000 0.202 127 Q C 2.224 178.248 176.000 0.039 0.000 0.977 127 Q CA 1.866 57.413 55.803 -0.427 0.000 0.850 127 Q CB -0.245 28.274 28.738 -0.365 0.000 0.901 127 Q HN 0.639 nan 8.270 nan 0.000 0.429 128 A N 0.694 123.541 122.820 0.046 0.000 1.902 128 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 128 A C 2.261 179.967 177.584 0.204 0.000 1.181 128 A CA 1.669 53.782 52.037 0.127 0.000 0.623 128 A CB -0.915 18.150 19.000 0.108 0.000 0.818 128 A HN 0.555 nan 8.150 nan 0.000 0.443 129 A N -1.500 121.463 122.820 0.239 0.000 1.930 129 A HA 0.017 4.335 4.320 -0.003 0.000 0.217 129 A C 2.028 179.827 177.584 0.357 0.000 1.175 129 A CA 1.532 53.743 52.037 0.291 0.000 0.627 129 A CB -0.637 18.479 19.000 0.193 0.000 0.815 129 A HN 0.600 nan 8.150 nan 0.000 0.443 130 F N 0.466 120.525 119.950 0.182 0.000 2.146 130 F HA -0.121 4.404 4.527 -0.003 0.000 0.298 130 F C 2.408 178.408 175.800 0.333 0.000 1.096 130 F CA 2.065 60.231 58.000 0.278 0.000 1.275 130 F CB -0.382 38.806 39.000 0.313 0.000 1.008 130 F HN 0.315 nan 8.300 nan 0.000 0.480 131 Q N 1.052 121.037 119.800 0.309 0.000 2.124 131 Q HA -0.225 4.113 4.340 -0.003 0.000 0.202 131 Q C 2.273 178.351 176.000 0.129 0.000 0.977 131 Q CA 2.128 58.034 55.803 0.171 0.000 0.850 131 Q CB -0.423 28.424 28.738 0.182 0.000 0.901 131 Q HN 0.479 nan 8.270 nan 0.000 0.429 132 K N -0.947 119.570 120.400 0.196 0.000 2.026 132 K HA -0.180 4.139 4.320 -0.003 0.000 0.208 132 K C 1.938 178.689 176.600 0.253 0.000 1.048 132 K CA 1.338 57.736 56.287 0.184 0.000 0.929 132 K CB -0.453 32.187 32.500 0.233 0.000 0.713 132 K HN 0.297 nan 8.250 nan 0.000 0.439 133 F N 1.988 122.096 119.950 0.264 0.000 2.043 133 F HA -0.217 4.308 4.527 -0.003 0.000 0.297 133 F C 1.695 177.504 175.800 0.015 0.000 1.121 133 F CA 1.664 59.805 58.000 0.236 0.000 1.199 133 F CB -0.401 38.630 39.000 0.053 0.000 0.968 133 F HN -0.023 nan 8.300 nan 0.000 0.478 134 L N -0.443 120.650 121.223 -0.217 0.000 2.131 134 L HA -0.230 4.108 4.340 -0.003 0.000 0.210 134 L C 2.496 179.221 176.870 -0.241 0.000 1.092 134 L CA 1.327 55.962 54.840 -0.343 0.000 0.759 134 L CB -1.024 40.892 42.059 -0.238 0.000 0.903 134 L HN 0.147 nan 8.230 nan 0.000 0.435 135 S N -0.412 115.212 115.700 -0.126 0.000 2.368 135 S HA -0.138 4.330 4.470 -0.003 0.000 0.225 135 S C 2.056 176.564 174.600 -0.153 0.000 1.030 135 S CA 1.186 59.327 58.200 -0.099 0.000 0.999 135 S CB -0.187 62.986 63.200 -0.046 0.000 0.844 135 S HN 0.174 nan 8.310 nan 0.000 0.459 136 V N 1.299 121.102 119.914 -0.184 0.000 2.307 136 V HA -0.111 4.007 4.120 -0.003 0.000 0.245 136 V C 2.309 178.205 176.094 -0.330 0.000 1.045 136 V CA 1.299 63.474 62.300 -0.209 0.000 1.024 136 V CB -0.663 31.086 31.823 -0.124 0.000 0.651 136 V HN 0.324 nan 8.190 nan 0.000 0.449 137 V N -0.282 119.331 119.914 -0.502 0.000 2.295 137 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 137 V C 2.430 178.265 176.094 -0.432 0.000 1.049 137 V CA 1.942 63.867 62.300 -0.626 0.000 1.024 137 V CB -0.392 30.978 31.823 -0.755 0.000 0.648 137 V HN 0.406 nan 8.190 nan 0.000 0.447 138 V N -0.481 119.240 119.914 -0.320 0.000 2.490 138 V HA -0.240 3.878 4.120 -0.003 0.000 0.250 138 V C 2.637 178.608 176.094 -0.205 0.000 1.061 138 V CA 2.286 64.435 62.300 -0.252 0.000 1.064 138 V CB -0.488 31.280 31.823 -0.092 0.000 0.670 138 V HN 0.617 nan 8.190 nan 0.000 0.461 139 S N -0.090 115.512 115.700 -0.163 0.000 2.357 139 S HA -0.119 4.350 4.470 -0.003 0.000 0.221 139 S C 2.156 176.680 174.600 -0.127 0.000 1.031 139 S CA 1.403 59.542 58.200 -0.101 0.000 0.982 139 S CB -0.287 62.861 63.200 -0.087 0.000 0.853 139 S HN 0.598 nan 8.310 nan 0.000 0.458 140 A N 0.919 123.623 122.820 -0.193 0.000 2.019 140 A HA 0.074 4.393 4.320 -0.003 0.000 0.219 140 A C 2.144 179.648 177.584 -0.133 0.000 1.164 140 A CA 1.229 53.163 52.037 -0.172 0.000 0.644 140 A CB -0.578 18.248 19.000 -0.291 0.000 0.805 140 A HN 0.582 nan 8.150 nan 0.000 0.449 141 L N -1.392 119.677 121.223 -0.257 0.000 2.209 141 L HA 0.197 4.535 4.340 -0.003 0.000 0.207 141 L C 1.312 177.937 176.870 -0.408 0.000 1.094 141 L CA 0.566 55.153 54.840 -0.421 0.000 0.790 141 L CB -0.368 41.124 42.059 -0.945 0.000 0.932 141 L HN 0.567 nan 8.230 nan 0.000 0.447 142 G N 2.193 110.888 108.800 -0.175 0.000 2.883 142 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.219 142 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.219 142 G C -0.083 174.801 174.900 -0.027 0.000 0.908 142 G CA -0.134 44.951 45.100 -0.024 0.000 0.978 142 G HN 0.257 nan 8.290 nan 0.000 0.365 143 K N 1.520 121.916 120.400 -0.008 0.000 2.472 143 K HA 0.118 4.436 4.320 -0.003 0.000 0.280 143 K C 0.253 176.637 176.600 -0.361 0.000 1.028 143 K CA 0.150 56.321 56.287 -0.194 0.000 1.045 143 K CB 0.260 32.612 32.500 -0.247 0.000 0.902 143 K HN 0.421 nan 8.250 nan 0.000 0.478 144 Q N 3.451 123.022 119.800 -0.381 0.000 2.278 144 Q HA 0.129 4.467 4.340 -0.003 0.000 0.257 144 Q C -0.543 175.167 176.000 -0.483 0.000 0.928 144 Q CA -0.031 55.592 55.803 -0.300 0.000 0.932 144 Q CB 1.087 29.738 28.738 -0.144 0.000 1.221 144 Q HN 0.631 nan 8.270 nan 0.000 0.434 145 Y N 0.380 120.538 120.300 -0.236 0.000 2.481 145 Y HA 0.199 4.747 4.550 -0.003 0.000 0.247 145 Y C 0.108 175.622 175.900 -0.643 0.000 1.151 145 Y CA 0.024 57.850 58.100 -0.456 0.000 1.238 145 Y CB 0.744 38.829 38.460 -0.626 0.000 1.179 145 Y HN 0.637 nan 8.280 nan 0.000 0.524 146 H N 0.000 119.135 119.070 0.109 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.088 56.048 0.066 0.000 1.023 146 H CB 0.000 29.799 29.762 0.061 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496