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 2pzh_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMRCRVYYED TDSEGVVYHA NYLKYCERAR SEFFFKQNVL PENEEGVFVI DATA SEQUENCE RSIKADFFTP ASLGQVLEIR TQIKELRKVF VVLFQEIYCI QNASLEPMKP DATA SEQUENCE FKVFASEIKF GFVNRSTYSP IAIPKLFKEL LNA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.291 175.328 -0.062 0.000 0.993 0 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 0 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 1 M N 2.603 122.220 119.600 0.028 0.000 2.238 1 M HA 0.308 4.774 4.480 -0.023 0.000 0.347 1 M C -0.526 175.762 176.300 -0.021 0.000 1.173 1 M CA 0.300 55.577 55.300 -0.037 0.000 1.147 1 M CB 0.347 32.897 32.600 -0.084 0.000 1.547 1 M HN 0.525 nan 8.290 nan 0.000 0.455 2 R N 3.227 123.702 120.500 -0.040 0.000 2.514 2 R HA 0.577 4.904 4.340 -0.023 0.000 0.301 2 R C -1.486 174.756 176.300 -0.096 0.000 0.962 2 R CA -0.606 55.453 56.100 -0.069 0.000 0.882 2 R CB 1.752 32.019 30.300 -0.055 0.000 1.143 2 R HN 0.724 nan 8.270 nan 0.000 0.452 3 C N 1.865 121.060 119.300 -0.176 0.000 2.498 3 C HA 0.519 4.966 4.460 -0.023 0.000 0.316 3 C C -0.264 174.549 174.990 -0.295 0.000 1.209 3 C CA -0.922 57.956 59.018 -0.233 0.000 1.518 3 C CB 1.526 29.000 27.740 -0.442 0.000 2.147 3 C HN 0.776 nan 8.230 nan 0.000 0.483 4 R N 1.482 121.817 120.500 -0.275 0.000 2.410 4 R HA 0.605 4.931 4.340 -0.023 0.000 0.288 4 R C -0.983 174.976 176.300 -0.568 0.000 1.051 4 R CA -0.183 55.635 56.100 -0.471 0.000 1.021 4 R CB 0.575 30.462 30.300 -0.689 0.000 1.032 4 R HN 0.572 nan 8.270 nan 0.000 0.481 5 V N 6.401 126.034 119.914 -0.468 0.000 2.389 5 V HA 0.221 4.328 4.120 -0.023 0.000 0.264 5 V C -0.516 175.330 176.094 -0.413 0.000 1.049 5 V CA -0.071 62.059 62.300 -0.283 0.000 0.932 5 V CB -0.172 31.575 31.823 -0.128 0.000 1.011 5 V HN 0.619 nan 8.190 nan 0.000 0.475 6 Y N 2.948 123.239 120.300 -0.014 0.000 2.545 6 Y HA 0.372 4.923 4.550 0.003 0.000 0.324 6 Y C 1.072 176.950 175.900 -0.035 0.000 1.220 6 Y CA -0.883 57.184 58.100 -0.055 0.000 1.290 6 Y CB 0.560 39.031 38.460 0.018 0.000 1.355 6 Y HN 0.478 nan 8.280 nan 0.000 0.516 7 Y N 0.318 120.745 120.300 0.211 0.000 2.207 7 Y HA -0.269 4.263 4.550 -0.029 0.000 0.287 7 Y C 2.292 178.241 175.900 0.081 0.000 1.156 7 Y CA 1.697 59.862 58.100 0.109 0.000 1.182 7 Y CB -0.029 38.478 38.460 0.078 0.000 0.979 7 Y HN 0.692 nan 8.280 nan 0.000 0.521 8 E N -0.148 120.199 120.200 0.246 0.000 2.267 8 E HA -0.224 4.113 4.350 -0.023 0.000 0.197 8 E C 0.787 177.438 176.600 0.084 0.000 0.998 8 E CA 1.623 58.098 56.400 0.126 0.000 0.830 8 E CB -0.244 29.512 29.700 0.093 0.000 0.751 8 E HN 0.484 nan 8.360 nan 0.000 0.491 9 D N 1.308 121.780 120.400 0.120 0.000 2.346 9 D HA -0.017 4.610 4.640 -0.023 0.000 0.206 9 D C 0.814 177.149 176.300 0.057 0.000 1.001 9 D CA 1.089 55.131 54.000 0.069 0.000 0.871 9 D CB 0.316 41.199 40.800 0.138 0.000 0.943 9 D HN 0.317 nan 8.370 nan 0.000 0.518 10 T N -0.131 114.477 114.554 0.090 0.000 2.902 10 T HA 0.413 4.749 4.350 -0.023 0.000 0.280 10 T C -0.072 174.689 174.700 0.103 0.000 0.992 10 T CA -0.859 61.301 62.100 0.099 0.000 1.015 10 T CB 2.142 71.080 68.868 0.116 0.000 1.044 10 T HN -0.084 nan 8.240 nan 0.000 0.520 11 D N -0.732 119.741 120.400 0.122 0.000 2.650 11 D HA 0.339 4.966 4.640 -0.023 0.000 0.255 11 D C 1.416 177.773 176.300 0.096 0.000 1.135 11 D CA -0.407 53.661 54.000 0.114 0.000 1.099 11 D CB 0.468 41.385 40.800 0.196 0.000 1.273 11 D HN 0.490 nan 8.370 nan 0.000 0.628 12 S N -1.266 114.481 115.700 0.078 0.000 2.469 12 S HA -0.144 4.312 4.470 -0.023 0.000 0.238 12 S C 1.082 175.720 174.600 0.063 0.000 0.998 12 S CA 0.599 58.836 58.200 0.061 0.000 0.957 12 S CB -0.412 62.815 63.200 0.044 0.000 0.764 12 S HN 0.453 nan 8.310 nan 0.000 0.514 13 E N 1.024 121.267 120.200 0.071 0.000 2.502 13 E HA 0.197 4.533 4.350 -0.023 0.000 0.194 13 E C 1.412 178.054 176.600 0.069 0.000 1.062 13 E CA 0.543 56.980 56.400 0.062 0.000 0.867 13 E CB -0.244 29.489 29.700 0.057 0.000 0.888 13 E HN 0.728 nan 8.360 nan 0.000 0.510 14 G N 0.875 109.724 108.800 0.082 0.000 2.143 14 G HA2 -0.273 3.674 3.960 -0.023 0.000 0.249 14 G HA3 -0.273 3.674 3.960 -0.023 0.000 0.249 14 G C 0.483 175.437 174.900 0.089 0.000 0.981 14 G CA 0.535 45.686 45.100 0.085 0.000 0.665 14 G HN 0.270 nan 8.290 nan 0.000 0.528 15 V N -3.076 116.898 119.914 0.100 0.000 3.158 15 V HA 0.882 4.989 4.120 -0.023 0.000 0.315 15 V C 0.925 177.086 176.094 0.112 0.000 1.148 15 V CA -1.216 61.155 62.300 0.119 0.000 1.042 15 V CB 1.861 33.767 31.823 0.137 0.000 1.101 15 V HN 0.583 nan 8.190 nan 0.000 0.448 16 V N 1.992 121.970 119.914 0.106 0.000 2.540 16 V HA 0.048 4.155 4.120 -0.023 0.000 0.297 16 V C 0.109 176.189 176.094 -0.024 0.000 1.024 16 V CA 0.173 62.464 62.300 -0.015 0.000 1.105 16 V CB -0.211 31.481 31.823 -0.218 0.000 0.938 16 V HN 0.852 nan 8.190 nan 0.000 0.482 17 Y N 5.708 125.935 120.300 -0.122 0.000 2.717 17 Y HA -0.039 4.497 4.550 -0.023 0.000 0.330 17 Y C 1.747 177.550 175.900 -0.163 0.000 1.217 17 Y CA 0.363 58.412 58.100 -0.085 0.000 1.506 17 Y CB 0.256 38.656 38.460 -0.101 0.000 1.268 17 Y HN 0.886 nan 8.280 nan 0.000 0.561 18 H N 3.622 122.307 119.070 -0.641 0.000 2.353 18 H HA -0.173 4.370 4.556 -0.021 0.000 0.298 18 H C 1.764 177.013 175.328 -0.131 0.000 1.103 18 H CA 1.588 57.463 56.048 -0.289 0.000 1.293 18 H CB -0.268 29.221 29.762 -0.456 0.000 1.372 18 H HN 0.623 nan 8.280 nan 0.000 0.501 19 A N 0.692 122.930 122.820 -0.970 0.000 2.067 19 A HA -0.153 4.153 4.320 -0.023 0.000 0.219 19 A C 1.964 179.379 177.584 -0.281 0.000 1.158 19 A CA 1.241 52.990 52.037 -0.480 0.000 0.661 19 A CB -0.718 18.073 19.000 -0.348 0.000 0.801 19 A HN 0.717 nan 8.150 nan 0.000 0.452 20 N N -1.522 116.964 118.700 -0.357 0.000 2.381 20 N HA -0.143 4.584 4.740 -0.023 0.000 0.182 20 N C 1.120 176.145 175.510 -0.808 0.000 1.025 20 N CA 1.115 53.831 53.050 -0.555 0.000 0.888 20 N CB -0.272 37.868 38.487 -0.578 0.000 0.965 20 N HN 0.589 nan 8.380 nan 0.000 0.438 21 Y N 1.134 121.119 120.300 -0.524 0.000 2.293 21 Y HA -0.045 4.492 4.550 -0.022 0.000 0.291 21 Y C 2.004 177.563 175.900 -0.567 0.000 1.137 21 Y CA 0.587 58.294 58.100 -0.655 0.000 1.202 21 Y CB -0.394 37.314 38.460 -1.253 0.000 0.990 21 Y HN 0.078 nan 8.280 nan 0.000 0.537 22 L N -0.280 120.789 121.223 -0.257 0.000 2.083 22 L HA -0.243 4.084 4.340 -0.023 0.000 0.209 22 L C 2.262 179.103 176.870 -0.048 0.000 1.083 22 L CA 1.478 56.280 54.840 -0.064 0.000 0.752 22 L CB -0.499 41.567 42.059 0.011 0.000 0.899 22 L HN 0.201 nan 8.230 nan 0.000 0.433 23 K N -0.690 119.613 120.400 -0.163 0.000 2.026 23 K HA -0.183 4.123 4.320 -0.023 0.000 0.208 23 K C 2.163 178.760 176.600 -0.006 0.000 1.048 23 K CA 1.419 57.635 56.287 -0.119 0.000 0.929 23 K CB -0.260 32.108 32.500 -0.220 0.000 0.713 23 K HN 0.122 nan 8.250 nan 0.000 0.439 24 Y N 0.869 121.163 120.300 -0.009 0.000 2.128 24 Y HA -0.291 4.243 4.550 -0.027 0.000 0.284 24 Y C 2.647 178.565 175.900 0.030 0.000 1.154 24 Y CA 0.312 58.418 58.100 0.010 0.000 1.149 24 Y CB -1.277 37.191 38.460 0.013 0.000 0.976 24 Y HN 0.120 nan 8.280 nan 0.000 0.505 25 C N -0.416 119.003 119.300 0.198 0.000 2.425 25 C HA -0.141 4.305 4.460 -0.023 0.000 0.277 25 C C 2.743 177.819 174.990 0.143 0.000 1.280 25 C CA 0.982 60.105 59.018 0.175 0.000 1.744 25 C CB -0.712 27.152 27.740 0.206 0.000 1.989 25 C HN 0.503 nan 8.230 nan 0.000 0.491 26 E N 1.348 121.620 120.200 0.120 0.000 2.047 26 E HA -0.156 4.181 4.350 -0.023 0.000 0.191 26 E C 2.334 178.961 176.600 0.047 0.000 0.987 26 E CA 1.221 57.672 56.400 0.084 0.000 0.799 26 E CB -0.251 29.494 29.700 0.076 0.000 0.752 26 E HN 0.591 nan 8.360 nan 0.000 0.449 27 R N 0.241 120.786 120.500 0.075 0.000 2.096 27 R HA -0.148 4.178 4.340 -0.023 0.000 0.240 27 R C 2.499 178.797 176.300 -0.004 0.000 1.139 27 R CA 1.577 57.714 56.100 0.063 0.000 0.952 27 R CB -0.509 29.858 30.300 0.112 0.000 0.854 27 R HN 0.153 nan 8.270 nan 0.000 0.436 28 A N 1.439 124.263 122.820 0.007 0.000 1.908 28 A HA -0.193 4.114 4.320 -0.023 0.000 0.218 28 A C 2.135 179.673 177.584 -0.077 0.000 1.181 28 A CA 1.380 53.368 52.037 -0.082 0.000 0.627 28 A CB -0.412 18.598 19.000 0.018 0.000 0.818 28 A HN 0.247 nan 8.150 nan 0.000 0.445 29 R N -0.447 120.102 120.500 0.081 0.000 2.080 29 R HA -0.089 4.238 4.340 -0.023 0.000 0.236 29 R C 2.513 178.864 176.300 0.085 0.000 1.137 29 R CA 1.697 57.894 56.100 0.161 0.000 0.943 29 R CB -0.577 29.708 30.300 -0.024 0.000 0.846 29 R HN 0.478 nan 8.270 nan 0.000 0.431 30 S N 0.682 116.290 115.700 -0.154 0.000 2.383 30 S HA -0.136 4.320 4.470 -0.023 0.000 0.227 30 S C 1.767 175.991 174.600 -0.627 0.000 1.026 30 S CA 1.134 59.041 58.200 -0.489 0.000 0.981 30 S CB -0.100 62.739 63.200 -0.601 0.000 0.818 30 S HN 0.264 nan 8.310 nan 0.000 0.472 31 E N 1.112 121.127 120.200 -0.308 0.000 2.110 31 E HA -0.092 4.244 4.350 -0.023 0.000 0.193 31 E C 1.459 177.980 176.600 -0.133 0.000 0.988 31 E CA 1.237 57.546 56.400 -0.152 0.000 0.804 31 E CB -0.432 29.186 29.700 -0.137 0.000 0.745 31 E HN 0.597 nan 8.360 nan 0.000 0.458 32 F N -0.868 119.039 119.950 -0.070 0.000 2.126 32 F HA -0.189 4.328 4.527 -0.018 0.000 0.299 32 F C 1.830 177.517 175.800 -0.189 0.000 1.096 32 F CA 1.070 58.987 58.000 -0.139 0.000 1.255 32 F CB -0.333 38.529 39.000 -0.231 0.000 0.997 32 F HN 0.067 nan 8.300 nan 0.000 0.479 33 F N -1.290 118.620 119.950 -0.067 0.000 2.128 33 F HA -0.155 4.357 4.527 -0.025 0.000 0.295 33 F C 2.120 177.951 175.800 0.050 0.000 1.100 33 F CA 0.736 58.680 58.000 -0.093 0.000 1.260 33 F CB -0.871 37.964 39.000 -0.274 0.000 1.009 33 F HN -0.163 nan 8.300 nan 0.000 0.476 34 F N 1.001 121.079 119.950 0.212 0.000 2.202 34 F HA -0.179 4.336 4.527 -0.019 0.000 0.301 34 F C 2.139 177.988 175.800 0.082 0.000 1.082 34 F CA 0.963 59.035 58.000 0.121 0.000 1.313 34 F CB -1.314 37.729 39.000 0.072 0.000 1.024 34 F HN -0.059 nan 8.300 nan 0.000 0.495 35 K N -0.316 120.223 120.400 0.232 0.000 2.148 35 K HA -0.171 4.135 4.320 -0.023 0.000 0.204 35 K C 1.531 178.199 176.600 0.114 0.000 1.050 35 K CA 1.072 57.439 56.287 0.134 0.000 0.942 35 K CB -0.289 32.258 32.500 0.078 0.000 0.724 35 K HN 0.186 nan 8.250 nan 0.000 0.446 36 Q N 0.606 120.477 119.800 0.118 0.000 2.329 36 Q HA 0.055 4.381 4.340 -0.023 0.000 0.208 36 Q C -0.678 175.408 176.000 0.144 0.000 0.934 36 Q CA 0.174 56.039 55.803 0.102 0.000 0.951 36 Q CB -0.294 28.484 28.738 0.067 0.000 1.017 36 Q HN 0.310 nan 8.270 nan 0.000 0.490 37 N N -2.339 116.463 118.700 0.170 0.000 2.741 37 N HA -0.199 4.527 4.740 -0.023 0.000 0.251 37 N C -0.754 174.889 175.510 0.221 0.000 1.112 37 N CA 0.461 53.613 53.050 0.170 0.000 0.750 37 N CB -1.151 37.404 38.487 0.114 0.000 1.119 37 N HN 0.183 nan 8.380 nan 0.000 0.561 38 V N 0.338 120.435 119.914 0.306 0.000 2.960 38 V HA 0.652 4.758 4.120 -0.023 0.000 0.315 38 V C -0.411 175.949 176.094 0.443 0.000 1.087 38 V CA -0.888 61.633 62.300 0.369 0.000 0.982 38 V CB 1.842 33.944 31.823 0.464 0.000 1.039 38 V HN 0.153 nan 8.190 nan 0.000 0.437 39 L N 5.609 127.066 121.223 0.391 0.000 2.399 39 L HA 0.518 4.845 4.340 -0.023 0.000 0.266 39 L C -1.853 175.069 176.870 0.086 0.000 1.114 39 L CA -1.725 53.316 54.840 0.336 0.000 0.804 39 L CB 1.174 43.411 42.059 0.298 0.000 1.146 39 L HN 0.501 nan 8.230 nan 0.000 0.451 40 P HA 0.034 nan 4.420 nan 0.000 0.249 40 P C -1.042 176.103 177.300 -0.259 0.000 1.686 40 P CA 0.257 62.792 63.100 -0.941 0.000 0.873 40 P CB -0.368 30.528 31.700 -1.339 0.000 1.828 41 E N -0.064 120.201 120.200 0.108 0.000 2.401 41 E HA 0.474 4.810 4.350 -0.023 0.000 0.280 41 E C -1.030 175.866 176.600 0.494 0.000 1.039 41 E CA -1.012 55.589 56.400 0.336 0.000 0.814 41 E CB 0.858 30.642 29.700 0.139 0.000 1.275 41 E HN -0.054 nan 8.360 nan 0.000 0.448 42 N N -0.345 118.606 118.700 0.418 0.000 3.343 42 N HA 0.087 4.813 4.740 -0.023 0.000 0.330 42 N C 0.733 176.332 175.510 0.149 0.000 1.560 42 N CA -0.452 52.757 53.050 0.264 0.000 0.752 42 N CB 0.019 38.610 38.487 0.173 0.000 1.863 42 N HN 0.652 nan 8.380 nan 0.000 0.636 43 E N -0.499 119.760 120.200 0.098 0.000 2.171 43 E HA -0.254 4.082 4.350 -0.023 0.000 0.197 43 E C -0.182 176.447 176.600 0.048 0.000 0.997 43 E CA 1.666 58.104 56.400 0.063 0.000 0.810 43 E CB -0.093 29.633 29.700 0.044 0.000 0.738 43 E HN 0.803 nan 8.360 nan 0.000 0.467 44 E N -0.191 120.041 120.200 0.052 0.000 3.521 44 E HA 0.321 4.657 4.350 -0.023 0.000 0.183 44 E C -0.923 175.667 176.600 -0.018 0.000 0.981 44 E CA 0.051 56.464 56.400 0.020 0.000 1.349 44 E CB 0.796 30.509 29.700 0.021 0.000 1.102 44 E HN 0.254 nan 8.360 nan 0.000 0.449 45 G N 0.282 109.058 108.800 -0.040 0.000 2.746 45 G HA2 0.519 4.465 3.960 -0.023 0.000 0.297 45 G HA3 0.519 4.465 3.960 -0.023 0.000 0.297 45 G C -1.787 172.738 174.900 -0.624 0.000 1.426 45 G CA -0.355 44.516 45.100 -0.382 0.000 0.989 45 G HN 0.035 nan 8.290 nan 0.000 0.520 46 V N 1.538 120.801 119.914 -1.086 0.000 3.078 46 V HA 0.790 4.896 4.120 -0.023 0.000 0.311 46 V C -1.216 174.321 176.094 -0.929 0.000 1.138 46 V CA -1.089 60.779 62.300 -0.719 0.000 1.007 46 V CB 1.967 33.613 31.823 -0.295 0.000 1.045 46 V HN 0.591 nan 8.190 nan 0.000 0.432 47 F N 4.316 124.127 119.950 -0.233 0.000 2.412 47 F HA 0.565 5.078 4.527 -0.023 0.000 0.348 47 F C 0.354 176.143 175.800 -0.018 0.000 1.102 47 F CA 0.027 58.022 58.000 -0.008 0.000 1.196 47 F CB 1.586 40.603 39.000 0.028 0.000 1.144 47 F HN 0.419 nan 8.300 nan 0.000 0.541 48 V N 3.633 123.680 119.914 0.222 0.000 2.540 48 V HA 0.528 4.634 4.120 -0.023 0.000 0.302 48 V C -0.422 175.815 176.094 0.238 0.000 1.035 48 V CA -1.113 61.276 62.300 0.148 0.000 0.873 48 V CB 1.514 33.275 31.823 -0.103 0.000 0.992 48 V HN 0.741 nan 8.190 nan 0.000 0.428 49 I N 5.259 125.942 120.570 0.187 0.000 2.533 49 I HA 0.358 4.514 4.170 -0.023 0.000 0.284 49 I C 1.196 177.274 176.117 -0.065 0.000 1.109 49 I CA -0.116 61.144 61.300 -0.067 0.000 1.412 49 I CB 0.666 38.611 38.000 -0.092 0.000 1.396 49 I HN 0.754 nan 8.210 nan 0.000 0.543 50 R N 4.402 124.813 120.500 -0.147 0.000 2.167 50 R HA 0.214 4.541 4.340 -0.023 0.000 0.201 50 R C 0.085 176.322 176.300 -0.105 0.000 1.024 50 R CA 0.569 56.614 56.100 -0.091 0.000 1.053 50 R CB -0.107 30.132 30.300 -0.102 0.000 0.987 50 R HN 0.755 nan 8.270 nan 0.000 0.493 51 S N -0.309 115.293 115.700 -0.164 0.000 2.547 51 S HA 0.608 5.065 4.470 -0.023 0.000 0.270 51 S C -0.752 173.770 174.600 -0.130 0.000 1.150 51 S CA -0.919 57.211 58.200 -0.116 0.000 0.850 51 S CB 1.845 64.987 63.200 -0.097 0.000 1.118 51 S HN 0.053 nan 8.310 nan 0.000 0.461 52 I N 1.295 121.826 120.570 -0.064 0.000 2.533 52 I HA 0.554 4.710 4.170 -0.023 0.000 0.290 52 I C -1.056 175.055 176.117 -0.009 0.000 1.056 52 I CA -0.652 60.629 61.300 -0.032 0.000 1.057 52 I CB 2.407 40.416 38.000 0.015 0.000 1.240 52 I HN 0.667 nan 8.210 nan 0.000 0.423 53 K N 5.458 125.850 120.400 -0.013 0.000 2.323 53 K HA 0.876 5.182 4.320 -0.023 0.000 0.259 53 K C -1.459 175.096 176.600 -0.074 0.000 0.947 53 K CA -0.337 55.939 56.287 -0.019 0.000 0.819 53 K CB 1.861 34.357 32.500 -0.007 0.000 1.109 53 K HN 0.690 nan 8.250 nan 0.000 0.429 54 A N 3.630 126.378 122.820 -0.119 0.000 2.475 54 A HA 0.656 4.962 4.320 -0.023 0.000 0.301 54 A C -1.555 175.797 177.584 -0.386 0.000 1.059 54 A CA -0.809 51.006 52.037 -0.370 0.000 0.710 54 A CB 1.165 19.942 19.000 -0.371 0.000 1.288 54 A HN 0.750 nan 8.150 nan 0.000 0.408 55 D N 0.489 120.502 120.400 -0.646 0.000 2.575 55 D HA 0.600 5.226 4.640 -0.023 0.000 0.236 55 D C -1.547 174.201 176.300 -0.920 0.000 1.075 55 D CA 0.205 53.853 54.000 -0.587 0.000 0.860 55 D CB 1.841 42.338 40.800 -0.505 0.000 1.475 55 D HN 0.305 nan 8.370 nan 0.000 0.474 56 F N 1.255 120.846 119.950 -0.599 0.000 2.458 56 F HA 0.417 4.930 4.527 -0.024 0.000 0.336 56 F C 0.225 175.665 175.800 -0.601 0.000 1.114 56 F CA -0.651 57.127 58.000 -0.371 0.000 0.987 56 F CB 0.994 39.939 39.000 -0.092 0.000 1.130 56 F HN 0.258 nan 8.300 nan 0.000 0.458 57 F N -0.594 119.409 119.950 0.088 0.000 3.114 57 F HA 0.404 4.917 4.527 -0.024 0.000 0.195 57 F C 0.760 176.613 175.800 0.089 0.000 1.540 57 F CA -0.741 57.289 58.000 0.049 0.000 0.910 57 F CB -0.333 38.652 39.000 -0.024 0.000 1.972 57 F HN 0.035 nan 8.300 nan 0.000 0.385 58 T N 3.829 118.572 114.554 0.314 0.000 2.853 58 T HA 0.178 4.514 4.350 -0.023 0.000 0.298 58 T C -2.437 172.443 174.700 0.300 0.000 0.978 58 T CA -0.913 61.294 62.100 0.177 0.000 1.152 58 T CB 0.254 69.083 68.868 -0.065 0.000 0.914 58 T HN 0.042 nan 8.240 nan 0.000 0.539 59 P HA 0.351 nan 4.420 nan 0.000 0.271 59 P C -0.898 176.633 177.300 0.385 0.000 1.218 59 P CA -0.539 62.757 63.100 0.326 0.000 0.780 59 P CB 0.622 32.461 31.700 0.232 0.000 0.901 60 A N 2.572 125.647 122.820 0.424 0.000 2.279 60 A HA 0.661 4.967 4.320 -0.023 0.000 0.303 60 A C 0.370 178.087 177.584 0.222 0.000 1.108 60 A CA -0.167 52.070 52.037 0.332 0.000 0.830 60 A CB 0.287 19.461 19.000 0.290 0.000 1.106 60 A HN 0.673 nan 8.150 nan 0.000 0.493 61 S N 0.100 115.889 115.700 0.147 0.000 2.732 61 S HA 0.618 5.075 4.470 -0.023 0.000 0.293 61 S C -0.533 174.072 174.600 0.008 0.000 1.159 61 S CA -0.739 57.510 58.200 0.082 0.000 0.847 61 S CB 0.362 63.611 63.200 0.082 0.000 1.169 61 S HN 1.369 nan 8.310 nan 0.000 0.501 62 L N 1.905 123.108 121.223 -0.034 0.000 2.640 62 L HA 0.406 4.733 4.340 -0.023 0.000 0.280 62 L C 1.400 178.183 176.870 -0.145 0.000 1.229 62 L CA 2.450 57.209 54.840 -0.135 0.000 0.919 62 L CB -0.628 41.319 42.059 -0.187 0.000 1.168 62 L HN 1.430 nan 8.230 nan 0.000 0.496 63 G N 2.273 110.943 108.800 -0.216 0.000 2.225 63 G HA2 -0.266 3.680 3.960 -0.023 0.000 0.254 63 G HA3 -0.266 3.680 3.960 -0.023 0.000 0.254 63 G C 0.434 175.233 174.900 -0.167 0.000 0.988 63 G CA 0.349 45.328 45.100 -0.202 0.000 0.625 63 G HN 0.703 nan 8.290 nan 0.000 0.527 64 Q N -0.137 119.584 119.800 -0.132 0.000 2.417 64 Q HA 0.510 4.837 4.340 -0.023 0.000 0.241 64 Q C 0.034 175.937 176.000 -0.162 0.000 1.008 64 Q CA -0.098 55.643 55.803 -0.104 0.000 0.901 64 Q CB 1.818 30.531 28.738 -0.042 0.000 1.259 64 Q HN 0.208 nan 8.270 nan 0.000 0.489 65 V N 3.348 123.175 119.914 -0.145 0.000 2.398 65 V HA 0.353 4.460 4.120 -0.023 0.000 0.286 65 V C -0.188 175.804 176.094 -0.170 0.000 1.026 65 V CA -0.507 61.694 62.300 -0.164 0.000 0.868 65 V CB 1.020 32.769 31.823 -0.124 0.000 0.982 65 V HN 0.535 nan 8.190 nan 0.000 0.443 66 L N 4.152 125.253 121.223 -0.204 0.000 2.325 66 L HA 0.646 4.973 4.340 -0.023 0.000 0.278 66 L C -0.056 176.725 176.870 -0.148 0.000 1.023 66 L CA -0.425 54.302 54.840 -0.188 0.000 0.811 66 L CB 1.958 43.866 42.059 -0.251 0.000 1.249 66 L HN 0.660 nan 8.230 nan 0.000 0.431 67 E N 2.647 122.792 120.200 -0.092 0.000 2.158 67 E HA 0.508 4.845 4.350 -0.023 0.000 0.271 67 E C -1.422 175.154 176.600 -0.040 0.000 0.911 67 E CA -0.749 55.613 56.400 -0.063 0.000 0.767 67 E CB 1.657 31.315 29.700 -0.069 0.000 1.120 67 E HN 0.406 nan 8.360 nan 0.000 0.405 68 I N 4.496 125.053 120.570 -0.020 0.000 2.330 68 I HA 0.340 4.496 4.170 -0.023 0.000 0.289 68 I C -0.101 176.032 176.117 0.025 0.000 1.001 68 I CA -0.272 61.039 61.300 0.019 0.000 1.193 68 I CB 1.343 39.376 38.000 0.054 0.000 1.345 68 I HN 0.357 nan 8.210 nan 0.000 0.461 69 R N 4.155 124.636 120.500 -0.032 0.000 2.393 69 R HA 0.727 5.054 4.340 -0.023 0.000 0.310 69 R C -0.832 175.527 176.300 0.099 0.000 0.968 69 R CA -0.649 55.425 56.100 -0.042 0.000 0.867 69 R CB 1.761 31.880 30.300 -0.302 0.000 1.124 69 R HN 0.474 nan 8.270 nan 0.000 0.450 70 T N 3.457 118.155 114.554 0.241 0.000 2.848 70 T HA 0.305 4.642 4.350 -0.023 0.000 0.285 70 T C -0.810 173.983 174.700 0.155 0.000 0.995 70 T CA -0.929 61.294 62.100 0.205 0.000 0.970 70 T CB 1.633 70.700 68.868 0.332 0.000 0.976 70 T HN 0.581 nan 8.240 nan 0.000 0.441 71 Q N 1.980 121.866 119.800 0.142 0.000 2.456 71 Q HA 0.617 4.943 4.340 -0.023 0.000 0.283 71 Q C -1.252 174.803 176.000 0.092 0.000 1.084 71 Q CA -1.240 54.625 55.803 0.104 0.000 0.801 71 Q CB 1.461 30.290 28.738 0.151 0.000 1.434 71 Q HN 0.353 nan 8.270 nan 0.000 0.419 72 I N 2.489 123.077 120.570 0.030 0.000 2.396 72 I HA 0.091 4.248 4.170 -0.023 0.000 0.289 72 I C 1.067 177.225 176.117 0.068 0.000 1.056 72 I CA 0.182 61.506 61.300 0.040 0.000 1.365 72 I CB 0.862 38.855 38.000 -0.011 0.000 1.407 72 I HN 0.907 nan 8.210 nan 0.000 0.509 73 K N 4.933 125.396 120.400 0.105 0.000 2.166 73 K HA 0.113 4.419 4.320 -0.023 0.000 0.201 73 K C 0.382 177.022 176.600 0.068 0.000 1.052 73 K CA 0.825 57.158 56.287 0.077 0.000 0.969 73 K CB 0.732 33.288 32.500 0.093 0.000 0.761 73 K HN 0.689 nan 8.250 nan 0.000 0.459 74 E N 0.400 120.659 120.200 0.099 0.000 2.321 74 E HA 0.215 4.552 4.350 -0.023 0.000 0.281 74 E C -2.227 174.417 176.600 0.073 0.000 0.910 74 E CA -0.632 55.820 56.400 0.087 0.000 0.770 74 E CB 1.526 31.312 29.700 0.143 0.000 1.225 74 E HN 0.056 nan 8.360 nan 0.000 0.417 75 L N 4.507 125.730 121.223 -0.001 0.000 2.372 75 L HA 0.552 4.878 4.340 -0.023 0.000 0.274 75 L C -1.099 175.690 176.870 -0.135 0.000 0.988 75 L CA -0.301 54.516 54.840 -0.039 0.000 0.833 75 L CB 1.034 43.081 42.059 -0.021 0.000 1.236 75 L HN 0.483 nan 8.230 nan 0.000 0.410 76 R N 3.007 123.343 120.500 -0.273 0.000 2.875 76 R HA 0.375 4.702 4.340 -0.023 0.000 0.251 76 R C 0.515 176.696 176.300 -0.198 0.000 1.123 76 R CA -0.813 55.081 56.100 -0.343 0.000 1.064 76 R CB 1.078 30.926 30.300 -0.753 0.000 1.205 76 R HN 0.591 nan 8.270 nan 0.000 0.503 77 K N 0.567 120.878 120.400 -0.148 0.000 2.147 77 K HA -0.079 4.228 4.320 -0.023 0.000 0.205 77 K C 1.447 178.028 176.600 -0.031 0.000 1.049 77 K CA 1.313 57.558 56.287 -0.070 0.000 0.936 77 K CB 0.218 32.689 32.500 -0.049 0.000 0.722 77 K HN 0.308 nan 8.250 nan 0.000 0.446 78 V N 0.515 120.391 119.914 -0.062 0.000 2.825 78 V HA 0.092 4.198 4.120 -0.023 0.000 0.246 78 V C 0.600 176.836 176.094 0.237 0.000 1.068 78 V CA 0.652 63.002 62.300 0.084 0.000 1.088 78 V CB -0.557 31.357 31.823 0.151 0.000 0.733 78 V HN 0.317 nan 8.190 nan 0.000 0.468 79 F N -2.393 117.651 119.950 0.157 0.000 2.693 79 F HA 0.818 5.331 4.527 -0.023 0.000 0.309 79 F C -1.398 174.520 175.800 0.197 0.000 1.129 79 F CA -1.569 56.556 58.000 0.208 0.000 0.948 79 F CB 1.627 40.729 39.000 0.170 0.000 1.315 79 F HN -0.293 nan 8.300 nan 0.000 0.447 80 V N 2.351 122.609 119.914 0.573 0.000 2.735 80 V HA 0.849 4.956 4.120 -0.023 0.000 0.310 80 V C -1.601 174.782 176.094 0.482 0.000 1.061 80 V CA -0.789 61.758 62.300 0.412 0.000 0.913 80 V CB 2.142 34.118 31.823 0.255 0.000 1.005 80 V HN 0.856 nan 8.190 nan 0.000 0.428 81 V N 7.378 127.511 119.914 0.365 0.000 2.448 81 V HA 0.538 4.644 4.120 -0.023 0.000 0.295 81 V C -0.254 175.995 176.094 0.258 0.000 1.025 81 V CA -0.534 61.945 62.300 0.298 0.000 0.859 81 V CB 1.508 33.471 31.823 0.233 0.000 0.988 81 V HN 0.702 nan 8.190 nan 0.000 0.431 82 L N 4.430 125.832 121.223 0.299 0.000 2.334 82 L HA 0.593 4.919 4.340 -0.023 0.000 0.276 82 L C -0.961 176.086 176.870 0.295 0.000 1.014 82 L CA -0.509 54.489 54.840 0.263 0.000 0.815 82 L CB 2.026 44.248 42.059 0.271 0.000 1.268 82 L HN 0.536 nan 8.230 nan 0.000 0.428 83 F N 2.506 122.512 119.950 0.093 0.000 2.427 83 F HA 0.424 4.939 4.527 -0.021 0.000 0.346 83 F C -0.378 175.477 175.800 0.091 0.000 1.120 83 F CA -0.353 57.690 58.000 0.071 0.000 1.033 83 F CB 1.196 40.223 39.000 0.045 0.000 1.126 83 F HN 0.391 nan 8.300 nan 0.000 0.462 84 Q N 5.130 124.663 119.800 -0.446 0.000 2.321 84 Q HA 0.387 4.713 4.340 -0.023 0.000 0.270 84 Q C -1.241 174.471 176.000 -0.481 0.000 1.032 84 Q CA -0.826 54.804 55.803 -0.289 0.000 0.784 84 Q CB 2.856 31.598 28.738 0.006 0.000 1.264 84 Q HN 0.625 nan 8.270 nan 0.000 0.448 85 E N 2.535 122.544 120.200 -0.318 0.000 2.238 85 E HA 0.519 4.855 4.350 -0.023 0.000 0.267 85 E C -0.948 175.643 176.600 -0.015 0.000 0.887 85 E CA -0.625 55.643 56.400 -0.221 0.000 0.769 85 E CB 2.202 31.820 29.700 -0.137 0.000 1.187 85 E HN 0.449 nan 8.360 nan 0.000 0.416 86 I N 2.820 123.392 120.570 0.002 0.000 2.406 86 I HA 0.326 4.482 4.170 -0.023 0.000 0.290 86 I C -1.093 174.961 176.117 -0.106 0.000 0.999 86 I CA -0.746 60.568 61.300 0.023 0.000 1.124 86 I CB 0.877 38.922 38.000 0.075 0.000 1.289 86 I HN 0.422 nan 8.210 nan 0.000 0.441 87 Y N 4.479 124.688 120.300 -0.153 0.000 2.393 87 Y HA 0.341 4.877 4.550 -0.024 0.000 0.341 87 Y C 0.109 175.822 175.900 -0.312 0.000 0.988 87 Y CA -0.460 57.506 58.100 -0.224 0.000 1.078 87 Y CB 1.874 40.210 38.460 -0.207 0.000 1.203 87 Y HN 0.535 nan 8.280 nan 0.000 0.453 88 C N 6.530 125.555 119.300 -0.460 0.000 2.499 88 C HA 0.417 4.863 4.460 -0.023 0.000 0.386 88 C C 1.400 176.140 174.990 -0.417 0.000 1.293 88 C CA -0.395 58.280 59.018 -0.571 0.000 1.884 88 C CB -1.880 25.178 27.740 -1.137 0.000 2.509 88 C HN 0.933 nan 8.230 nan 0.000 0.566 89 I N 2.846 123.285 120.570 -0.219 0.000 4.032 89 I HA 0.275 4.431 4.170 -0.023 0.000 0.313 89 I C 0.263 176.332 176.117 -0.081 0.000 1.272 89 I CA 0.073 61.299 61.300 -0.123 0.000 1.307 89 I CB -0.314 37.633 38.000 -0.089 0.000 1.155 89 I HN 0.759 nan 8.210 nan 0.000 0.431 90 Q N 1.322 121.073 119.800 -0.083 0.000 2.482 90 Q HA 0.484 4.810 4.340 -0.023 0.000 0.286 90 Q C -1.635 174.345 176.000 -0.034 0.000 1.007 90 Q CA -0.814 54.964 55.803 -0.042 0.000 0.801 90 Q CB 1.199 29.914 28.738 -0.039 0.000 1.455 90 Q HN 0.143 nan 8.270 nan 0.000 0.398 91 N N -0.288 118.410 118.700 -0.004 0.000 2.515 91 N HA 0.378 5.104 4.740 -0.023 0.000 0.279 91 N C 0.648 176.145 175.510 -0.023 0.000 1.164 91 N CA 0.238 53.286 53.050 -0.002 0.000 0.982 91 N CB 1.184 39.684 38.487 0.022 0.000 1.170 91 N HN 0.748 nan 8.380 nan 0.000 0.474 92 A N 0.879 123.678 122.820 -0.036 0.000 1.940 92 A HA -0.211 4.095 4.320 -0.023 0.000 0.219 92 A C 2.049 179.622 177.584 -0.018 0.000 1.176 92 A CA 2.078 54.092 52.037 -0.040 0.000 0.631 92 A CB -0.944 18.026 19.000 -0.051 0.000 0.814 92 A HN 0.730 nan 8.150 nan 0.000 0.446 93 S N -1.082 114.614 115.700 -0.008 0.000 2.481 93 S HA 0.104 4.560 4.470 -0.023 0.000 0.231 93 S C 0.962 175.564 174.600 0.003 0.000 0.996 93 S CA 0.810 59.011 58.200 0.002 0.000 0.942 93 S CB -0.581 62.624 63.200 0.008 0.000 0.768 93 S HN 0.831 nan 8.310 nan 0.000 0.520 94 L N 0.100 121.323 121.223 0.001 0.000 4.429 94 L HA -0.207 4.120 4.340 -0.023 0.000 0.422 94 L C 0.429 177.306 176.870 0.011 0.000 1.149 94 L CA 0.782 55.624 54.840 0.003 0.000 0.972 94 L CB -2.051 40.008 42.059 0.000 0.000 2.059 94 L HN 0.639 nan 8.230 nan 0.000 0.870 95 E N 2.401 122.610 120.200 0.015 0.000 2.465 95 E HA 0.095 4.432 4.350 -0.023 0.000 0.260 95 E C -1.887 174.729 176.600 0.027 0.000 0.980 95 E CA -1.335 55.078 56.400 0.021 0.000 0.927 95 E CB 0.649 30.364 29.700 0.024 0.000 0.934 95 E HN 0.030 nan 8.360 nan 0.000 0.459 96 P HA -0.014 nan 4.420 nan 0.000 0.265 96 P C -0.845 176.482 177.300 0.046 0.000 1.193 96 P CA 0.714 63.832 63.100 0.029 0.000 0.765 96 P CB 0.335 32.049 31.700 0.024 0.000 0.823 97 M N -0.227 119.406 119.600 0.056 0.000 2.465 97 M HA 0.591 5.057 4.480 -0.023 0.000 0.284 97 M C -0.886 175.469 176.300 0.093 0.000 1.212 97 M CA -1.319 54.036 55.300 0.091 0.000 0.910 97 M CB 2.323 35.005 32.600 0.138 0.000 1.725 97 M HN -0.198 nan 8.290 nan 0.000 0.477 98 K N 2.554 123.025 120.400 0.119 0.000 2.297 98 K HA 0.553 4.860 4.320 -0.023 0.000 0.286 98 K C -2.663 174.045 176.600 0.179 0.000 1.053 98 K CA -1.236 55.121 56.287 0.116 0.000 0.940 98 K CB 0.542 33.105 32.500 0.105 0.000 1.019 98 K HN 0.406 nan 8.250 nan 0.000 0.475 99 P HA 0.051 nan 4.420 nan 0.000 0.265 99 P C -1.079 176.364 177.300 0.240 0.000 1.187 99 P CA 0.166 63.316 63.100 0.083 0.000 0.766 99 P CB 0.117 31.827 31.700 0.017 0.000 0.820 100 F N -0.642 119.410 119.950 0.170 0.000 2.599 100 F HA 0.628 5.142 4.527 -0.022 0.000 0.311 100 F C -0.246 175.447 175.800 -0.178 0.000 1.076 100 F CA -1.806 56.234 58.000 0.068 0.000 0.937 100 F CB 1.466 40.474 39.000 0.013 0.000 1.282 100 F HN 0.015 nan 8.300 nan 0.000 0.460 101 K N 1.592 121.795 120.400 -0.328 0.000 2.298 101 K HA 0.492 4.798 4.320 -0.023 0.000 0.280 101 K C -0.350 176.108 176.600 -0.237 0.000 1.032 101 K CA -0.312 55.421 56.287 -0.924 0.000 0.958 101 K CB 1.366 33.216 32.500 -1.083 0.000 0.978 101 K HN 0.742 nan 8.250 nan 0.000 0.472 102 V N 4.568 124.352 119.914 -0.216 0.000 3.307 102 V HA 0.238 4.344 4.120 -0.023 0.000 0.244 102 V C -0.407 175.728 176.094 0.068 0.000 1.196 102 V CA 0.026 62.351 62.300 0.041 0.000 1.132 102 V CB 0.051 31.857 31.823 -0.028 0.000 0.875 102 V HN 0.767 nan 8.190 nan 0.000 0.468 103 F N -0.220 119.602 119.950 -0.213 0.000 2.672 103 F HA 0.734 5.249 4.527 -0.020 0.000 0.311 103 F C -1.113 174.564 175.800 -0.204 0.000 1.113 103 F CA -0.396 57.409 58.000 -0.325 0.000 0.996 103 F CB 1.281 39.853 39.000 -0.713 0.000 1.286 103 F HN -0.088 nan 8.300 nan 0.000 0.441 104 A N 3.150 125.464 122.820 -0.842 0.000 2.455 104 A HA 0.813 5.120 4.320 -0.023 0.000 0.300 104 A C -1.396 175.647 177.584 -0.902 0.000 1.040 104 A CA -0.033 51.608 52.037 -0.660 0.000 0.697 104 A CB 1.562 20.454 19.000 -0.180 0.000 1.265 104 A HN 1.447 nan 8.150 nan 0.000 0.407 105 S N 0.883 116.188 115.700 -0.658 0.000 2.564 105 S HA 0.750 5.206 4.470 -0.023 0.000 0.274 105 S C -0.988 173.563 174.600 -0.081 0.000 1.124 105 S CA -0.605 57.377 58.200 -0.364 0.000 0.869 105 S CB 1.863 64.947 63.200 -0.193 0.000 1.105 105 S HN 0.918 nan 8.310 nan 0.000 0.472 106 E N 1.859 122.100 120.200 0.068 0.000 2.165 106 E HA 0.617 4.954 4.350 -0.023 0.000 0.266 106 E C -1.394 175.248 176.600 0.071 0.000 0.889 106 E CA -0.803 55.704 56.400 0.178 0.000 0.756 106 E CB 0.949 30.768 29.700 0.198 0.000 1.131 106 E HN 0.733 nan 8.360 nan 0.000 0.411 107 I N 4.184 124.803 120.570 0.081 0.000 2.466 107 I HA 0.339 4.496 4.170 -0.023 0.000 0.289 107 I C -0.385 175.634 176.117 -0.164 0.000 1.026 107 I CA -0.961 60.290 61.300 -0.081 0.000 1.078 107 I CB 1.955 39.910 38.000 -0.075 0.000 1.249 107 I HN 0.385 nan 8.210 nan 0.000 0.429 108 K N 6.273 126.487 120.400 -0.309 0.000 2.185 108 K HA 0.636 4.942 4.320 -0.023 0.000 0.269 108 K C -1.708 174.638 176.600 -0.423 0.000 0.987 108 K CA -0.310 55.857 56.287 -0.200 0.000 0.865 108 K CB 1.050 33.447 32.500 -0.171 0.000 1.090 108 K HN 0.380 nan 8.250 nan 0.000 0.450 109 F N 1.516 121.550 119.950 0.141 0.000 2.507 109 F HA 0.442 4.955 4.527 -0.023 0.000 0.325 109 F C 0.744 176.724 175.800 0.301 0.000 1.116 109 F CA -0.836 57.283 58.000 0.197 0.000 0.930 109 F CB 2.208 41.334 39.000 0.209 0.000 1.146 109 F HN 0.609 nan 8.300 nan 0.000 0.447 110 G N 1.285 110.326 108.800 0.402 0.000 2.434 110 G HA2 0.538 4.484 3.960 -0.023 0.000 0.330 110 G HA3 0.538 4.484 3.960 -0.023 0.000 0.330 110 G C -2.048 173.074 174.900 0.369 0.000 1.155 110 G CA -0.482 44.839 45.100 0.368 0.000 0.917 110 G HN 0.467 nan 8.290 nan 0.000 0.493 111 F N 1.616 121.620 119.950 0.090 0.000 2.436 111 F HA 0.615 5.127 4.527 -0.024 0.000 0.340 111 F C 0.162 175.876 175.800 -0.144 0.000 1.113 111 F CA -0.587 57.313 58.000 -0.167 0.000 1.022 111 F CB 1.841 40.653 39.000 -0.313 0.000 1.128 111 F HN 0.437 nan 8.300 nan 0.000 0.466 112 V N 2.957 122.485 119.914 -0.643 0.000 3.078 112 V HA 0.504 4.610 4.120 -0.023 0.000 0.311 112 V C -0.732 175.092 176.094 -0.452 0.000 1.138 112 V CA -1.210 60.824 62.300 -0.442 0.000 1.007 112 V CB 1.590 33.095 31.823 -0.529 0.000 1.045 112 V HN 0.803 nan 8.190 nan 0.000 0.432 113 N N 1.306 119.872 118.700 -0.222 0.000 2.513 113 N HA 0.222 4.949 4.740 -0.023 0.000 0.268 113 N C 0.892 176.356 175.510 -0.078 0.000 1.180 113 N CA 0.034 53.009 53.050 -0.124 0.000 0.948 113 N CB 1.505 39.974 38.487 -0.031 0.000 1.083 113 N HN 0.754 nan 8.380 nan 0.000 0.455 114 R N 1.643 122.118 120.500 -0.041 0.000 2.062 114 R HA -0.060 4.266 4.340 -0.023 0.000 0.231 114 R C 2.205 178.573 176.300 0.114 0.000 1.136 114 R CA 1.548 57.683 56.100 0.059 0.000 0.948 114 R CB -0.365 29.952 30.300 0.029 0.000 0.845 114 R HN 0.571 nan 8.270 nan 0.000 0.430 115 S N 0.096 115.832 115.700 0.060 0.000 2.368 115 S HA -0.208 4.249 4.470 -0.023 0.000 0.226 115 S C 2.089 176.731 174.600 0.071 0.000 1.044 115 S CA 2.252 60.483 58.200 0.051 0.000 1.062 115 S CB -0.417 62.802 63.200 0.032 0.000 0.931 115 S HN 0.651 nan 8.310 nan 0.000 0.440 116 T N -3.927 110.680 114.554 0.088 0.000 2.990 116 T HA 0.210 4.546 4.350 -0.023 0.000 0.249 116 T C 0.797 175.608 174.700 0.186 0.000 1.039 116 T CA 0.172 62.330 62.100 0.096 0.000 1.036 116 T CB -0.477 68.427 68.868 0.061 0.000 0.994 116 T HN 0.372 nan 8.240 nan 0.000 0.489 117 Y N 1.307 121.592 120.300 -0.025 0.000 4.604 117 Y HA -0.268 4.268 4.550 -0.023 0.000 0.230 117 Y C 0.818 176.712 175.900 -0.009 0.000 1.066 117 Y CA 0.385 58.470 58.100 -0.025 0.000 1.990 117 Y CB -1.745 36.706 38.460 -0.015 0.000 1.619 117 Y HN 0.443 nan 8.280 nan 0.000 0.649 118 S N 1.928 117.671 115.700 0.072 0.000 2.548 118 S HA 0.284 4.741 4.470 -0.023 0.000 0.277 118 S C -1.981 172.621 174.600 0.003 0.000 1.315 118 S CA -1.298 56.928 58.200 0.043 0.000 1.050 118 S CB 0.803 64.029 63.200 0.044 0.000 0.918 118 S HN 0.154 nan 8.310 nan 0.000 0.497 119 P HA 0.323 nan 4.420 nan 0.000 0.275 119 P C -0.573 176.764 177.300 0.062 0.000 1.228 119 P CA -0.284 62.839 63.100 0.038 0.000 0.786 119 P CB 0.326 32.073 31.700 0.079 0.000 0.927 120 I N -1.860 118.770 120.570 0.099 0.000 3.174 120 I HA 0.781 4.937 4.170 -0.023 0.000 0.313 120 I C -0.570 175.640 176.117 0.155 0.000 1.155 120 I CA -1.923 59.449 61.300 0.120 0.000 0.977 120 I CB 1.958 40.034 38.000 0.127 0.000 1.248 120 I HN 0.235 nan 8.210 nan 0.000 0.453 121 A N 3.449 126.324 122.820 0.092 0.000 2.540 121 A HA 0.363 4.669 4.320 -0.023 0.000 0.239 121 A C 0.176 177.748 177.584 -0.020 0.000 1.061 121 A CA -0.101 51.960 52.037 0.040 0.000 0.758 121 A CB -0.306 18.694 19.000 -0.001 0.000 0.991 121 A HN 0.625 nan 8.150 nan 0.000 0.502 122 I N 3.523 124.059 120.570 -0.057 0.000 2.826 122 I HA -0.000 4.156 4.170 -0.023 0.000 0.295 122 I C -1.757 174.184 176.117 -0.294 0.000 1.213 122 I CA -0.872 60.275 61.300 -0.255 0.000 1.436 122 I CB 0.331 38.334 38.000 0.004 0.000 1.348 122 I HN 0.459 nan 8.210 nan 0.000 0.570 123 P HA 0.036 nan 4.420 nan 0.000 0.266 123 P C 0.083 177.241 177.300 -0.236 0.000 1.195 123 P CA -0.110 62.742 63.100 -0.413 0.000 0.768 123 P CB 0.547 31.799 31.700 -0.747 0.000 0.838 124 K N 1.718 122.007 120.400 -0.185 0.000 2.044 124 K HA -0.175 4.132 4.320 -0.023 0.000 0.210 124 K C 1.866 178.413 176.600 -0.089 0.000 1.049 124 K CA 1.406 57.627 56.287 -0.110 0.000 0.927 124 K CB -0.562 31.880 32.500 -0.096 0.000 0.713 124 K HN 0.356 nan 8.250 nan 0.000 0.443 125 L N -0.070 121.061 121.223 -0.152 0.000 2.012 125 L HA -0.200 4.126 4.340 -0.023 0.000 0.210 125 L C 2.273 179.204 176.870 0.101 0.000 1.073 125 L CA 1.165 55.957 54.840 -0.079 0.000 0.748 125 L CB -0.272 41.691 42.059 -0.160 0.000 0.891 125 L HN 0.125 nan 8.230 nan 0.000 0.431 126 F N -0.019 119.943 119.950 0.020 0.000 2.259 126 F HA -0.160 4.354 4.527 -0.022 0.000 0.298 126 F C 2.504 178.321 175.800 0.028 0.000 1.088 126 F CA 1.038 59.103 58.000 0.108 0.000 1.358 126 F CB -0.903 38.258 39.000 0.268 0.000 1.040 126 F HN 0.023 nan 8.300 nan 0.000 0.505 127 K N 0.439 120.932 120.400 0.156 0.000 2.148 127 K HA -0.138 4.168 4.320 -0.023 0.000 0.204 127 K C 1.794 178.399 176.600 0.009 0.000 1.050 127 K CA 1.343 57.668 56.287 0.064 0.000 0.942 127 K CB 0.018 32.524 32.500 0.009 0.000 0.724 127 K HN -0.033 nan 8.250 nan 0.000 0.446 128 E N 0.133 120.333 120.200 0.000 0.000 2.170 128 E HA -0.054 4.282 4.350 -0.023 0.000 0.191 128 E C 1.961 178.522 176.600 -0.064 0.000 0.981 128 E CA 0.465 56.846 56.400 -0.032 0.000 0.830 128 E CB -0.079 29.605 29.700 -0.027 0.000 0.775 128 E HN 0.217 nan 8.360 nan 0.000 0.470 129 L N 0.699 121.882 121.223 -0.068 0.000 1.989 129 L HA -0.180 4.146 4.340 -0.023 0.000 0.211 129 L C 2.477 179.184 176.870 -0.272 0.000 1.071 129 L CA 1.257 55.984 54.840 -0.188 0.000 0.749 129 L CB -0.535 41.350 42.059 -0.291 0.000 0.890 129 L HN 0.092 nan 8.230 nan 0.000 0.431 130 L N -0.886 120.205 121.223 -0.219 0.000 2.046 130 L HA -0.257 4.069 4.340 -0.023 0.000 0.208 130 L C 2.352 179.110 176.870 -0.186 0.000 1.077 130 L CA 1.435 56.139 54.840 -0.226 0.000 0.747 130 L CB -0.616 41.383 42.059 -0.100 0.000 0.896 130 L HN 0.446 nan 8.230 nan 0.000 0.432 131 N N -0.171 118.455 118.700 -0.123 0.000 2.309 131 N HA -0.078 4.648 4.740 -0.023 0.000 0.182 131 N C 0.831 176.270 175.510 -0.118 0.000 1.018 131 N CA 0.540 53.531 53.050 -0.099 0.000 0.876 131 N CB 0.268 38.715 38.487 -0.066 0.000 0.972 131 N HN 0.273 nan 8.380 nan 0.000 0.434 132 A N 0.000 122.732 122.820 -0.147 0.000 2.254 132 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 132 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 132 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486