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 3oj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALKRIQKEL SDLQRDPPAH CSAGPVGDDL FHWQATIMGP PDSAYQGGVF DATA SEQUENCE FLTVHFPTDY PFKPPKIAFT TKIYHPNINS NGSICLDILR SQWSPALTVS DATA SEQUENCE KVLLSICSLL CDPNPDDPLV PDIAQIYKSD KEKYNRHARE WTQKYAM 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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.675 32.600 0.124 0.000 1.302 2 A N 0.880 123.782 122.820 0.137 0.000 1.968 2 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 2 A C 1.608 179.133 177.584 -0.097 0.000 1.169 2 A CA 1.352 53.458 52.037 0.115 0.000 0.638 2 A CB -0.571 18.623 19.000 0.323 0.000 0.812 2 A HN 0.486 nan 8.150 nan 0.000 0.446 3 L N -0.082 121.092 121.223 -0.082 0.000 2.079 3 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 3 L C 2.422 179.199 176.870 -0.156 0.000 1.081 3 L CA 2.232 56.942 54.840 -0.217 0.000 0.752 3 L CB -0.256 41.772 42.059 -0.052 0.000 0.896 3 L HN 0.416 nan 8.230 nan 0.000 0.433 4 K N -0.655 119.702 120.400 -0.072 0.000 2.025 4 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 4 K C 2.380 178.937 176.600 -0.071 0.000 1.049 4 K CA 1.346 57.602 56.287 -0.052 0.000 0.933 4 K CB -0.056 32.434 32.500 -0.017 0.000 0.714 4 K HN 0.122 nan 8.250 nan 0.000 0.438 5 R N 1.501 121.955 120.500 -0.077 0.000 2.080 5 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 5 R C 2.146 178.373 176.300 -0.122 0.000 1.137 5 R CA 1.709 57.765 56.100 -0.074 0.000 0.943 5 R CB -0.829 29.439 30.300 -0.054 0.000 0.846 5 R HN 0.284 nan 8.270 nan 0.000 0.431 6 I N 0.464 120.857 120.570 -0.295 0.000 2.163 6 I HA -0.314 3.855 4.170 -0.000 0.000 0.243 6 I C 2.505 178.512 176.117 -0.183 0.000 1.085 6 I CA 1.746 62.715 61.300 -0.551 0.000 1.347 6 I CB -0.417 36.985 38.000 -0.997 0.000 1.044 6 I HN 0.322 nan 8.210 nan 0.000 0.408 7 Q N 1.445 121.176 119.800 -0.115 0.000 2.061 7 Q HA -0.272 4.067 4.340 -0.000 0.000 0.204 7 Q C 2.092 178.107 176.000 0.026 0.000 0.984 7 Q CA 1.981 57.781 55.803 -0.005 0.000 0.846 7 Q CB -0.276 28.445 28.738 -0.028 0.000 0.902 7 Q HN 0.324 nan 8.270 nan 0.000 0.421 8 K N -0.011 120.387 120.400 -0.003 0.000 2.020 8 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 8 K C 1.917 178.546 176.600 0.048 0.000 1.050 8 K CA 1.873 58.167 56.287 0.012 0.000 0.929 8 K CB -0.153 32.343 32.500 -0.006 0.000 0.714 8 K HN 0.327 nan 8.250 nan 0.000 0.443 9 E N 0.320 120.562 120.200 0.069 0.000 2.118 9 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 9 E C 2.043 178.779 176.600 0.227 0.000 0.992 9 E CA 1.111 57.598 56.400 0.144 0.000 0.804 9 E CB -0.120 29.669 29.700 0.150 0.000 0.741 9 E HN 0.227 nan 8.360 nan 0.000 0.458 10 L N 0.878 122.271 121.223 0.283 0.000 2.141 10 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 10 L C 2.184 179.089 176.870 0.058 0.000 1.094 10 L CA 1.522 56.482 54.840 0.201 0.000 0.763 10 L CB -0.275 41.912 42.059 0.214 0.000 0.908 10 L HN -0.095 nan 8.230 nan 0.000 0.437 11 S N -0.343 115.389 115.700 0.053 0.000 2.368 11 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 11 S C 1.574 176.186 174.600 0.019 0.000 1.030 11 S CA 1.380 59.592 58.200 0.020 0.000 0.999 11 S CB -0.429 62.781 63.200 0.017 0.000 0.844 11 S HN 0.552 nan 8.310 nan 0.000 0.459 12 D N 1.512 121.934 120.400 0.037 0.000 2.123 12 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 12 D C 1.808 178.122 176.300 0.025 0.000 0.992 12 D CA 0.926 54.945 54.000 0.032 0.000 0.833 12 D CB -0.312 40.517 40.800 0.048 0.000 0.954 12 D HN 0.328 nan 8.370 nan 0.000 0.455 13 L N 0.641 121.885 121.223 0.035 0.000 2.362 13 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 13 L C 2.508 179.362 176.870 -0.026 0.000 1.134 13 L CA 0.598 55.443 54.840 0.009 0.000 0.807 13 L CB -0.238 41.828 42.059 0.011 0.000 0.927 13 L HN 0.020 nan 8.230 nan 0.000 0.447 14 Q N 0.081 119.866 119.800 -0.026 0.000 2.302 14 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 14 Q C 2.263 178.248 176.000 -0.025 0.000 0.936 14 Q CA 0.640 56.422 55.803 -0.035 0.000 0.886 14 Q CB 0.341 29.057 28.738 -0.037 0.000 0.986 14 Q HN 0.409 nan 8.270 nan 0.000 0.487 15 R N 0.039 120.530 120.500 -0.014 0.000 2.075 15 R HA -0.030 4.310 4.340 -0.000 0.000 0.220 15 R C -0.267 176.025 176.300 -0.013 0.000 1.118 15 R CA 1.259 57.352 56.100 -0.012 0.000 0.986 15 R CB 0.399 30.696 30.300 -0.005 0.000 0.884 15 R HN 0.024 nan 8.270 nan 0.000 0.439 16 D N 1.263 121.656 120.400 -0.011 0.000 2.378 16 D HA 0.240 4.880 4.640 -0.000 0.000 0.265 16 D C -2.581 173.707 176.300 -0.021 0.000 1.229 16 D CA -2.028 51.963 54.000 -0.016 0.000 0.914 16 D CB 1.377 42.171 40.800 -0.010 0.000 1.140 16 D HN 0.031 nan 8.370 nan 0.000 0.516 17 P HA 0.239 nan 4.420 nan 0.000 0.276 17 P C -2.234 175.019 177.300 -0.078 0.000 1.243 17 P CA -1.425 61.646 63.100 -0.048 0.000 0.768 17 P CB 0.878 32.544 31.700 -0.056 0.000 0.856 18 P HA 0.089 nan 4.420 nan 0.000 0.285 18 P C 0.810 177.843 177.300 -0.445 0.000 1.521 18 P CA 0.452 63.460 63.100 -0.153 0.000 0.792 18 P CB -0.547 31.136 31.700 -0.027 0.000 1.613 19 A N -0.219 122.395 122.820 -0.345 0.000 3.870 19 A HA -0.309 4.011 4.320 -0.000 0.000 0.246 19 A C 1.235 178.613 177.584 -0.344 0.000 0.669 19 A CA 2.333 54.129 52.037 -0.402 0.000 1.221 19 A CB -2.376 16.339 19.000 -0.475 0.000 1.199 19 A HN 0.556 nan 8.150 nan 0.000 0.685 20 H N -3.357 115.717 119.070 0.007 0.000 3.787 20 H HA 0.517 5.073 4.556 -0.000 0.000 0.262 20 H C 0.210 175.536 175.328 -0.002 0.000 1.181 20 H CA -0.052 56.002 56.048 0.011 0.000 1.159 20 H CB -0.756 29.025 29.762 0.031 0.000 1.563 20 H HN 0.731 nan 8.280 nan 0.000 0.699 21 C N 1.815 121.205 119.300 0.149 0.000 2.455 21 C HA 0.890 5.349 4.460 -0.000 0.000 0.320 21 C C -0.103 174.887 174.990 0.001 0.000 1.226 21 C CA -0.687 58.384 59.018 0.089 0.000 1.569 21 C CB 1.190 29.013 27.740 0.138 0.000 2.200 21 C HN 0.635 nan 8.230 nan 0.000 0.491 22 S N 1.003 116.679 115.700 -0.040 0.000 2.547 22 S HA 0.917 5.387 4.470 -0.000 0.000 0.281 22 S C -0.900 173.643 174.600 -0.095 0.000 1.118 22 S CA -0.394 57.760 58.200 -0.076 0.000 0.947 22 S CB 1.684 64.824 63.200 -0.100 0.000 1.053 22 S HN 1.526 nan 8.310 nan 0.000 0.482 23 A N 1.423 124.167 122.820 -0.127 0.000 2.498 23 A HA 1.073 5.393 4.320 -0.000 0.000 0.298 23 A C 0.053 177.333 177.584 -0.507 0.000 1.075 23 A CA -0.419 51.511 52.037 -0.178 0.000 0.714 23 A CB 1.484 20.515 19.000 0.053 0.000 1.299 23 A HN 2.134 nan 8.150 nan 0.000 0.407 24 G N 0.113 108.452 108.800 -0.768 0.000 2.338 24 G HA2 0.585 4.544 3.960 -0.000 0.000 0.295 24 G HA3 0.585 4.544 3.960 -0.000 0.000 0.295 24 G C -3.665 170.649 174.900 -0.976 0.000 1.461 24 G CA -0.714 43.722 45.100 -1.106 0.000 0.817 24 G HN 0.551 nan 8.290 nan 0.000 0.556 25 P HA 0.402 nan 4.420 nan 0.000 0.274 25 P C -0.156 177.027 177.300 -0.195 0.000 1.231 25 P CA -0.424 62.483 63.100 -0.322 0.000 0.790 25 P CB 1.269 32.901 31.700 -0.113 0.000 0.951 26 V N 3.070 122.899 119.914 -0.142 0.000 2.368 26 V HA 0.479 4.598 4.120 -0.000 0.000 0.266 26 V C 1.195 177.278 176.094 -0.019 0.000 1.045 26 V CA 1.019 63.242 62.300 -0.128 0.000 0.899 26 V CB -0.314 31.357 31.823 -0.255 0.000 1.006 26 V HN 1.053 nan 8.190 nan 0.000 0.470 27 G N 5.852 114.642 108.800 -0.017 0.000 2.550 27 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.277 27 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.277 27 G C 0.287 175.195 174.900 0.013 0.000 1.190 27 G CA 0.508 45.614 45.100 0.010 0.000 0.971 27 G HN 1.011 nan 8.290 nan 0.000 0.559 28 D N 0.384 120.807 120.400 0.037 0.000 2.349 28 D HA 0.324 4.964 4.640 -0.000 0.000 0.214 28 D C 0.483 176.832 176.300 0.081 0.000 1.063 28 D CA 0.678 54.704 54.000 0.043 0.000 0.847 28 D CB 0.339 41.161 40.800 0.038 0.000 0.933 28 D HN 0.511 nan 8.370 nan 0.000 0.513 29 D N 0.091 120.559 120.400 0.113 0.000 2.336 29 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 29 D C 0.709 177.148 176.300 0.231 0.000 1.213 29 D CA -0.397 53.711 54.000 0.180 0.000 0.870 29 D CB 0.912 41.840 40.800 0.212 0.000 1.076 29 D HN -0.071 nan 8.370 nan 0.000 0.483 30 L N 3.611 124.958 121.223 0.207 0.000 2.313 30 L HA 0.077 4.417 4.340 -0.000 0.000 0.214 30 L C 1.458 178.414 176.870 0.145 0.000 1.119 30 L CA 0.796 55.768 54.840 0.221 0.000 0.809 30 L CB -0.260 41.806 42.059 0.013 0.000 0.933 30 L HN 0.536 nan 8.230 nan 0.000 0.449 31 F N -1.826 118.247 119.950 0.206 0.000 2.367 31 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 31 F C 1.507 177.479 175.800 0.287 0.000 1.094 31 F CA 0.631 58.759 58.000 0.214 0.000 1.409 31 F CB -0.187 38.903 39.000 0.149 0.000 1.064 31 F HN 0.041 nan 8.300 nan 0.000 0.528 32 H N -0.688 118.563 119.070 0.301 0.000 2.488 32 H HA 0.173 4.729 4.556 -0.000 0.000 0.322 32 H C -1.216 174.268 175.328 0.261 0.000 1.078 32 H CA -0.767 55.319 56.048 0.062 0.000 1.260 32 H CB 0.690 30.442 29.762 -0.016 0.000 1.425 32 H HN -0.062 nan 8.280 nan 0.000 0.471 33 W N 3.557 124.650 121.300 -0.345 0.000 2.864 33 W HA 0.249 4.909 4.660 -0.000 0.000 0.343 33 W C -0.818 175.452 176.519 -0.415 0.000 1.109 33 W CA -0.766 56.390 57.345 -0.315 0.000 1.192 33 W CB 1.781 31.164 29.460 -0.127 0.000 1.426 33 W HN 0.609 nan 8.180 nan 0.000 0.529 34 Q N 1.759 121.481 119.800 -0.131 0.000 2.342 34 Q HA 0.930 5.270 4.340 -0.000 0.000 0.267 34 Q C -1.024 174.937 176.000 -0.065 0.000 1.038 34 Q CA -1.053 54.693 55.803 -0.095 0.000 0.832 34 Q CB 2.640 31.327 28.738 -0.084 0.000 1.323 34 Q HN 0.398 nan 8.270 nan 0.000 0.448 35 A N 1.348 124.143 122.820 -0.043 0.000 2.556 35 A HA 0.837 5.157 4.320 -0.000 0.000 0.294 35 A C -0.795 176.708 177.584 -0.135 0.000 1.091 35 A CA -0.487 51.505 52.037 -0.076 0.000 0.704 35 A CB 2.108 21.090 19.000 -0.029 0.000 1.300 35 A HN 0.865 nan 8.150 nan 0.000 0.406 36 T N -1.101 113.345 114.554 -0.179 0.000 2.893 36 T HA 0.763 5.113 4.350 -0.000 0.000 0.291 36 T C -0.695 173.943 174.700 -0.104 0.000 1.028 36 T CA -0.431 61.517 62.100 -0.252 0.000 0.995 36 T CB 1.027 69.618 68.868 -0.461 0.000 1.051 36 T HN 0.501 nan 8.240 nan 0.000 0.470 37 I N 2.653 123.212 120.570 -0.019 0.000 2.410 37 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 37 I C 0.362 176.593 176.117 0.189 0.000 1.009 37 I CA -0.899 60.448 61.300 0.078 0.000 1.111 37 I CB 1.745 39.785 38.000 0.066 0.000 1.262 37 I HN 0.523 nan 8.210 nan 0.000 0.443 38 M N 4.288 123.978 119.600 0.150 0.000 2.239 38 M HA 0.154 4.634 4.480 -0.000 0.000 0.348 38 M C 0.902 177.346 176.300 0.241 0.000 1.239 38 M CA 0.069 55.478 55.300 0.182 0.000 1.114 38 M CB 0.542 33.236 32.600 0.157 0.000 1.641 38 M HN 0.715 nan 8.290 nan 0.000 0.453 39 G N 4.768 113.782 108.800 0.358 0.000 2.313 39 G HA2 0.287 4.246 3.960 -0.000 0.000 0.250 39 G HA3 0.287 4.246 3.960 -0.000 0.000 0.250 39 G C -2.723 172.305 174.900 0.214 0.000 1.281 39 G CA -0.910 44.426 45.100 0.393 0.000 0.917 39 G HN 0.372 nan 8.290 nan 0.000 0.501 40 P HA 0.200 nan 4.420 nan 0.000 0.271 40 P C -2.363 175.003 177.300 0.111 0.000 1.220 40 P CA -1.203 61.950 63.100 0.087 0.000 0.768 40 P CB 0.682 32.413 31.700 0.052 0.000 0.848 41 P HA -0.054 nan 4.420 nan 0.000 0.267 41 P C 0.242 177.586 177.300 0.073 0.000 1.200 41 P CA 0.716 63.864 63.100 0.080 0.000 0.772 41 P CB 0.161 31.904 31.700 0.071 0.000 0.855 42 D N -1.093 119.346 120.400 0.065 0.000 3.079 42 D HA -0.133 4.506 4.640 -0.000 0.000 0.214 42 D C -0.173 176.169 176.300 0.069 0.000 1.145 42 D CA 1.526 55.561 54.000 0.058 0.000 0.958 42 D CB -1.113 39.719 40.800 0.053 0.000 1.117 42 D HN 0.550 nan 8.370 nan 0.000 0.416 43 S N -1.566 114.185 115.700 0.085 0.000 2.568 43 S HA 0.740 5.210 4.470 -0.000 0.000 0.302 43 S C 1.265 175.881 174.600 0.026 0.000 1.082 43 S CA -0.002 58.257 58.200 0.099 0.000 1.009 43 S CB 2.399 65.712 63.200 0.188 0.000 1.069 43 S HN 0.098 nan 8.310 nan 0.000 0.500 44 A N 0.890 123.638 122.820 -0.121 0.000 2.131 44 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 44 A C 0.965 178.352 177.584 -0.328 0.000 1.158 44 A CA 1.037 52.893 52.037 -0.302 0.000 0.665 44 A CB -1.035 17.672 19.000 -0.489 0.000 0.795 44 A HN 0.904 nan 8.150 nan 0.000 0.460 45 Y N -0.430 119.935 120.300 0.108 0.000 2.493 45 Y HA 0.221 4.770 4.550 -0.000 0.000 0.275 45 Y C 1.060 177.113 175.900 0.255 0.000 1.183 45 Y CA -0.280 57.939 58.100 0.199 0.000 1.258 45 Y CB -0.300 38.196 38.460 0.060 0.000 1.108 45 Y HN 0.383 nan 8.280 nan 0.000 0.521 46 Q N 0.643 120.585 119.800 0.238 0.000 2.333 46 Q HA 0.172 4.512 4.340 -0.000 0.000 0.299 46 Q C 1.407 177.509 176.000 0.169 0.000 1.067 46 Q CA 1.493 57.406 55.803 0.184 0.000 0.943 46 Q CB 0.400 29.202 28.738 0.106 0.000 1.233 46 Q HN 0.717 nan 8.270 nan 0.000 0.401 47 G N 2.378 111.267 108.800 0.149 0.000 2.458 47 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 47 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 47 G C 0.435 175.384 174.900 0.081 0.000 1.113 47 G CA 0.009 45.168 45.100 0.098 0.000 0.655 47 G HN 1.009 nan 8.290 nan 0.000 0.513 48 G N -0.324 108.542 108.800 0.111 0.000 2.544 48 G HA2 0.549 4.509 3.960 -0.000 0.000 0.242 48 G HA3 0.549 4.509 3.960 -0.000 0.000 0.242 48 G C -0.193 174.598 174.900 -0.182 0.000 1.247 48 G CA 0.562 45.607 45.100 -0.092 0.000 0.840 48 G HN 1.147 nan 8.290 nan 0.000 0.578 49 V N 1.254 120.919 119.914 -0.414 0.000 2.555 49 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 49 V C -0.902 174.931 176.094 -0.436 0.000 1.038 49 V CA -0.566 61.583 62.300 -0.251 0.000 0.887 49 V CB 1.521 33.270 31.823 -0.125 0.000 0.991 49 V HN 0.571 nan 8.190 nan 0.000 0.434 50 F N 3.693 123.683 119.950 0.067 0.000 2.499 50 F HA 0.609 5.136 4.527 -0.000 0.000 0.333 50 F C -0.351 175.496 175.800 0.078 0.000 1.138 50 F CA -0.508 57.627 58.000 0.226 0.000 0.945 50 F CB 1.335 40.560 39.000 0.375 0.000 1.181 50 F HN 0.281 nan 8.300 nan 0.000 0.435 51 F N 4.064 124.153 119.950 0.231 0.000 2.410 51 F HA 0.572 5.099 4.527 -0.000 0.000 0.348 51 F C -0.142 175.687 175.800 0.048 0.000 1.106 51 F CA -0.462 57.598 58.000 0.101 0.000 1.163 51 F CB 0.737 39.780 39.000 0.071 0.000 1.129 51 F HN 0.170 nan 8.300 nan 0.000 0.516 52 L N 1.293 122.553 121.223 0.062 0.000 2.257 52 L HA 0.733 5.073 4.340 -0.000 0.000 0.257 52 L C -0.121 176.754 176.870 0.009 0.000 1.033 52 L CA -0.716 54.075 54.840 -0.081 0.000 0.835 52 L CB 2.107 43.967 42.059 -0.333 0.000 1.398 52 L HN 0.461 nan 8.230 nan 0.000 0.429 53 T N 0.423 114.980 114.554 0.005 0.000 2.937 53 T HA 0.622 4.972 4.350 -0.000 0.000 0.297 53 T C -1.818 172.888 174.700 0.011 0.000 0.991 53 T CA -0.469 61.670 62.100 0.065 0.000 0.990 53 T CB 1.206 70.195 68.868 0.203 0.000 0.991 53 T HN 0.509 nan 8.240 nan 0.000 0.440 54 V N 6.777 126.640 119.914 -0.085 0.000 2.407 54 V HA 0.637 4.757 4.120 -0.000 0.000 0.291 54 V C -1.495 174.354 176.094 -0.410 0.000 1.018 54 V CA -0.455 61.702 62.300 -0.239 0.000 0.842 54 V CB 1.088 32.708 31.823 -0.338 0.000 0.996 54 V HN 1.055 nan 8.190 nan 0.000 0.426 55 H N 6.365 125.262 119.070 -0.289 0.000 2.476 55 H HA 0.554 5.110 4.556 -0.000 0.000 0.328 55 H C -0.798 174.277 175.328 -0.422 0.000 1.073 55 H CA -0.390 55.508 56.048 -0.251 0.000 1.229 55 H CB 1.229 30.909 29.762 -0.137 0.000 1.432 55 H HN 0.640 nan 8.280 nan 0.000 0.477 56 F N 4.534 124.452 119.950 -0.053 0.000 2.410 56 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 56 F C -1.698 174.136 175.800 0.056 0.000 1.106 56 F CA -2.170 55.734 58.000 -0.161 0.000 1.163 56 F CB 0.619 39.411 39.000 -0.347 0.000 1.129 56 F HN 0.418 nan 8.300 nan 0.000 0.516 57 P HA 0.046 nan 4.420 nan 0.000 0.272 57 P C 0.621 178.059 177.300 0.229 0.000 1.223 57 P CA -0.202 62.991 63.100 0.155 0.000 0.784 57 P CB 0.753 32.527 31.700 0.123 0.000 0.923 58 T N -1.576 113.018 114.554 0.067 0.000 2.849 58 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 58 T C 0.624 175.448 174.700 0.207 0.000 1.066 58 T CA 1.514 63.642 62.100 0.047 0.000 1.130 58 T CB -0.977 67.822 68.868 -0.115 0.000 0.864 58 T HN 0.476 nan 8.240 nan 0.000 0.481 59 D N -0.432 120.091 120.400 0.206 0.000 2.538 59 D HA 0.109 4.749 4.640 -0.000 0.000 0.234 59 D C -0.094 176.423 176.300 0.363 0.000 1.191 59 D CA -0.858 53.300 54.000 0.264 0.000 0.828 59 D CB -0.958 39.956 40.800 0.189 0.000 0.981 59 D HN 0.481 nan 8.370 nan 0.000 0.490 60 Y N 2.092 122.519 120.300 0.212 0.000 2.480 60 Y HA 0.207 4.756 4.550 -0.000 0.000 0.338 60 Y C -1.434 174.499 175.900 0.055 0.000 1.220 60 Y CA -1.915 56.272 58.100 0.144 0.000 1.430 60 Y CB 1.117 39.653 38.460 0.126 0.000 1.311 60 Y HN -0.090 nan 8.280 nan 0.000 0.575 61 P HA 0.034 nan 4.420 nan 0.000 0.257 61 P C 0.492 177.557 177.300 -0.391 0.000 1.325 61 P CA 0.685 63.049 63.100 -1.226 0.000 0.850 61 P CB -0.204 30.853 31.700 -1.072 0.000 1.324 62 F N 0.582 120.554 119.950 0.036 0.000 2.234 62 F HA 0.070 4.597 4.527 -0.000 0.000 0.296 62 F C 1.510 177.452 175.800 0.236 0.000 1.089 62 F CA 0.788 58.881 58.000 0.154 0.000 1.343 62 F CB -0.196 38.852 39.000 0.079 0.000 1.040 62 F HN -0.253 nan 8.300 nan 0.000 0.498 63 K N 1.850 122.420 120.400 0.283 0.000 2.130 63 K HA 0.266 4.585 4.320 -0.000 0.000 0.268 63 K C -2.473 173.982 176.600 -0.242 0.000 0.983 63 K CA -1.985 54.346 56.287 0.074 0.000 0.893 63 K CB 1.005 33.552 32.500 0.079 0.000 1.066 63 K HN -0.199 nan 8.250 nan 0.000 0.450 64 P HA 0.129 nan 4.420 nan 0.000 0.274 64 P C -2.595 174.379 177.300 -0.543 0.000 1.237 64 P CA -1.407 60.879 63.100 -1.356 0.000 0.793 64 P CB -0.129 30.896 31.700 -1.125 0.000 0.977 65 P HA 0.195 nan 4.420 nan 0.000 0.274 65 P C -0.582 176.548 177.300 -0.283 0.000 1.231 65 P CA -0.061 62.822 63.100 -0.362 0.000 0.790 65 P CB 0.665 32.074 31.700 -0.485 0.000 0.951 66 K N 2.328 122.600 120.400 -0.213 0.000 2.268 66 K HA 0.462 4.782 4.320 -0.000 0.000 0.276 66 K C -0.247 176.300 176.600 -0.088 0.000 1.080 66 K CA -0.325 55.887 56.287 -0.125 0.000 0.910 66 K CB 0.240 32.685 32.500 -0.092 0.000 1.163 66 K HN 0.436 nan 8.250 nan 0.000 0.465 67 I N 2.822 123.339 120.570 -0.089 0.000 2.389 67 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 67 I C -0.381 175.712 176.117 -0.040 0.000 0.999 67 I CA -0.618 60.633 61.300 -0.082 0.000 1.129 67 I CB 1.847 39.775 38.000 -0.121 0.000 1.288 67 I HN 0.583 nan 8.210 nan 0.000 0.444 68 A N 5.851 128.661 122.820 -0.017 0.000 2.423 68 A HA 0.765 5.085 4.320 -0.000 0.000 0.304 68 A C -1.190 176.401 177.584 0.012 0.000 1.104 68 A CA -0.451 51.611 52.037 0.041 0.000 0.757 68 A CB 0.963 20.012 19.000 0.081 0.000 1.313 68 A HN 0.499 nan 8.150 nan 0.000 0.423 69 F N 1.066 121.051 119.950 0.058 0.000 2.427 69 F HA 0.287 4.814 4.527 -0.000 0.000 0.352 69 F C 1.990 177.859 175.800 0.115 0.000 1.100 69 F CA 1.026 59.084 58.000 0.095 0.000 1.191 69 F CB 1.751 40.804 39.000 0.088 0.000 1.128 69 F HN 0.709 nan 8.300 nan 0.000 0.533 70 T N -2.142 112.597 114.554 0.307 0.000 3.051 70 T HA 0.054 4.404 4.350 -0.000 0.000 0.255 70 T C 0.696 175.549 174.700 0.255 0.000 1.085 70 T CA 0.216 62.457 62.100 0.233 0.000 1.109 70 T CB -0.302 68.670 68.868 0.174 0.000 0.921 70 T HN 0.418 nan 8.240 nan 0.000 0.488 71 T N 2.291 117.091 114.554 0.410 0.000 2.837 71 T HA 0.433 4.782 4.350 -0.000 0.000 0.285 71 T C -0.290 174.626 174.700 0.360 0.000 0.984 71 T CA -0.719 61.611 62.100 0.383 0.000 1.049 71 T CB 1.885 71.055 68.868 0.503 0.000 0.947 71 T HN 0.168 nan 8.240 nan 0.000 0.472 72 K N 2.089 122.633 120.400 0.239 0.000 2.298 72 K HA 0.557 4.877 4.320 -0.000 0.000 0.280 72 K C -0.649 176.273 176.600 0.536 0.000 1.032 72 K CA -0.281 56.134 56.287 0.214 0.000 0.958 72 K CB 0.541 32.936 32.500 -0.175 0.000 0.978 72 K HN 0.525 nan 8.250 nan 0.000 0.472 73 I N 3.002 123.874 120.570 0.504 0.000 2.644 73 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 73 I C -1.591 174.835 176.117 0.515 0.000 1.180 73 I CA -0.878 60.718 61.300 0.494 0.000 1.040 73 I CB 1.185 39.084 38.000 -0.168 0.000 1.255 73 I HN 0.629 nan 8.210 nan 0.000 0.422 74 Y N 7.887 128.416 120.300 0.382 0.000 2.627 74 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 74 Y C -0.677 175.216 175.900 -0.012 0.000 1.099 74 Y CA 0.351 58.287 58.100 -0.273 0.000 1.408 74 Y CB -0.206 37.755 38.460 -0.832 0.000 1.247 74 Y HN 0.459 nan 8.280 nan 0.000 0.506 75 H N 6.153 125.093 119.070 -0.217 0.000 2.974 75 H HA 0.252 4.808 4.556 -0.000 0.000 0.366 75 H C -2.419 172.806 175.328 -0.171 0.000 1.155 75 H CA -2.168 53.829 56.048 -0.084 0.000 1.186 75 H CB 2.981 32.636 29.762 -0.179 0.000 1.799 75 H HN 0.271 nan 8.280 nan 0.000 0.541 76 P HA 0.001 nan 4.420 nan 0.000 0.223 76 P C 0.171 177.414 177.300 -0.094 0.000 1.151 76 P CA 1.139 64.088 63.100 -0.252 0.000 0.787 76 P CB 0.437 31.947 31.700 -0.317 0.000 0.788 77 N N -1.300 117.461 118.700 0.102 0.000 2.236 77 N HA 0.173 4.913 4.740 -0.000 0.000 0.196 77 N C -0.088 175.498 175.510 0.126 0.000 1.114 77 N CA 0.072 53.219 53.050 0.162 0.000 0.859 77 N CB 0.168 38.786 38.487 0.220 0.000 0.982 77 N HN 0.125 nan 8.380 nan 0.000 0.493 78 I N 1.358 121.991 120.570 0.104 0.000 2.410 78 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 78 I C -0.589 175.523 176.117 -0.008 0.000 1.009 78 I CA -1.140 60.156 61.300 -0.008 0.000 1.111 78 I CB 1.109 38.975 38.000 -0.222 0.000 1.262 78 I HN 0.060 nan 8.210 nan 0.000 0.443 79 N N 3.654 122.366 118.700 0.020 0.000 2.405 79 N HA 0.163 4.902 4.740 -0.000 0.000 0.269 79 N C 0.981 176.521 175.510 0.050 0.000 1.249 79 N CA -0.391 52.672 53.050 0.022 0.000 0.974 79 N CB 0.486 38.985 38.487 0.020 0.000 1.204 79 N HN 0.540 nan 8.380 nan 0.000 0.565 80 S N -1.026 114.709 115.700 0.057 0.000 2.419 80 S HA -0.110 4.359 4.470 -0.000 0.000 0.233 80 S C 1.016 175.652 174.600 0.060 0.000 1.016 80 S CA 0.571 58.814 58.200 0.072 0.000 0.974 80 S CB -0.537 62.703 63.200 0.066 0.000 0.786 80 S HN 0.619 nan 8.310 nan 0.000 0.492 81 N N 1.522 120.253 118.700 0.052 0.000 2.515 81 N HA 0.097 4.837 4.740 -0.000 0.000 0.191 81 N C 1.229 176.786 175.510 0.079 0.000 1.182 81 N CA 0.770 53.851 53.050 0.051 0.000 0.879 81 N CB 0.004 38.511 38.487 0.034 0.000 0.984 81 N HN 0.721 nan 8.380 nan 0.000 0.453 82 G N 0.424 109.287 108.800 0.106 0.000 2.155 82 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 82 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 82 G C 0.001 175.009 174.900 0.181 0.000 0.983 82 G CA 0.352 45.560 45.100 0.180 0.000 0.676 82 G HN 0.324 nan 8.290 nan 0.000 0.528 83 S N -0.211 115.555 115.700 0.110 0.000 2.549 83 S HA 0.548 5.018 4.470 -0.000 0.000 0.279 83 S C 0.536 175.198 174.600 0.104 0.000 1.321 83 S CA -0.014 58.238 58.200 0.086 0.000 1.054 83 S CB 1.229 64.458 63.200 0.048 0.000 0.899 83 S HN 0.384 nan 8.310 nan 0.000 0.497 84 I N 2.048 122.676 120.570 0.096 0.000 2.330 84 I HA 0.216 4.385 4.170 -0.000 0.000 0.289 84 I C -0.036 176.116 176.117 0.057 0.000 1.001 84 I CA -0.378 60.980 61.300 0.096 0.000 1.193 84 I CB 1.142 39.207 38.000 0.108 0.000 1.345 84 I HN 0.596 nan 8.210 nan 0.000 0.461 85 C N 8.628 127.960 119.300 0.054 0.000 2.218 85 C HA 0.581 5.041 4.460 -0.000 0.000 0.353 85 C C -0.373 174.646 174.990 0.047 0.000 1.070 85 C CA -0.290 58.754 59.018 0.043 0.000 1.497 85 C CB -1.329 26.434 27.740 0.037 0.000 1.951 85 C HN 0.627 nan 8.230 nan 0.000 0.493 86 L N 5.333 126.585 121.223 0.047 0.000 2.408 86 L HA 0.525 4.864 4.340 -0.000 0.000 0.268 86 L C 0.701 177.609 176.870 0.062 0.000 0.986 86 L CA 0.331 55.203 54.840 0.054 0.000 0.820 86 L CB 1.692 43.784 42.059 0.056 0.000 1.303 86 L HN 0.489 nan 8.230 nan 0.000 0.411 87 D N 2.823 123.263 120.400 0.066 0.000 2.224 87 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 87 D C 1.860 178.225 176.300 0.109 0.000 0.965 87 D CA 1.653 55.697 54.000 0.074 0.000 0.852 87 D CB 0.226 41.062 40.800 0.060 0.000 0.947 87 D HN 0.701 nan 8.370 nan 0.000 0.494 88 I N -1.876 118.769 120.570 0.126 0.000 3.001 88 I HA -0.041 4.128 4.170 -0.000 0.000 0.268 88 I C 1.470 177.764 176.117 0.296 0.000 1.267 88 I CA 0.736 62.156 61.300 0.201 0.000 1.472 88 I CB -0.084 38.019 38.000 0.171 0.000 1.089 88 I HN -0.138 nan 8.210 nan 0.000 0.468 89 L N 0.010 121.334 121.223 0.169 0.000 2.607 89 L HA 0.247 4.587 4.340 -0.000 0.000 0.228 89 L C 2.267 179.164 176.870 0.045 0.000 1.123 89 L CA 0.151 55.041 54.840 0.083 0.000 0.890 89 L CB -0.105 41.969 42.059 0.026 0.000 1.103 89 L HN 0.224 nan 8.230 nan 0.000 0.468 90 R N -1.027 119.528 120.500 0.091 0.000 1.889 90 R HA 0.113 4.453 4.340 -0.000 0.000 0.134 90 R C 2.168 178.537 176.300 0.115 0.000 2.065 90 R CA 0.970 57.113 56.100 0.071 0.000 1.705 90 R CB -0.206 30.126 30.300 0.053 0.000 1.387 90 R HN 0.142 nan 8.270 nan 0.000 0.484 91 S N 0.298 116.063 115.700 0.108 0.000 2.456 91 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 91 S C 1.450 176.127 174.600 0.128 0.000 1.035 91 S CA 0.218 58.483 58.200 0.107 0.000 0.940 91 S CB 0.293 63.536 63.200 0.071 0.000 0.799 91 S HN 0.195 nan 8.310 nan 0.000 0.508 92 Q N 0.487 120.366 119.800 0.131 0.000 2.365 92 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 92 Q C 0.105 176.187 176.000 0.137 0.000 0.929 92 Q CA -0.238 55.629 55.803 0.106 0.000 0.948 92 Q CB -0.209 28.575 28.738 0.076 0.000 1.043 92 Q HN 0.743 nan 8.270 nan 0.000 0.505 93 W N 1.749 123.064 121.300 0.026 0.000 2.170 93 W HA 0.156 4.815 4.660 -0.000 0.000 0.342 93 W C -0.381 176.147 176.519 0.015 0.000 1.294 93 W CA 0.703 58.064 57.345 0.026 0.000 1.246 93 W CB 0.814 30.297 29.460 0.039 0.000 1.156 93 W HN -0.074 nan 8.180 nan 0.000 0.572 94 S N 6.367 121.410 115.700 -1.094 0.000 2.575 94 S HA 0.365 4.834 4.470 -0.000 0.000 0.278 94 S C -1.638 172.166 174.600 -1.327 0.000 1.139 94 S CA -1.424 56.254 58.200 -0.869 0.000 0.954 94 S CB 2.183 65.106 63.200 -0.462 0.000 1.054 94 S HN 0.385 nan 8.310 nan 0.000 0.483 95 P HA 0.056 nan 4.420 nan 0.000 0.236 95 P C 0.985 177.984 177.300 -0.503 0.000 1.172 95 P CA 0.668 63.420 63.100 -0.580 0.000 0.759 95 P CB -0.140 31.278 31.700 -0.471 0.000 0.843 96 A N -0.515 122.024 122.820 -0.468 0.000 2.072 96 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 96 A C 1.333 178.734 177.584 -0.304 0.000 1.156 96 A CA 0.244 52.093 52.037 -0.313 0.000 0.701 96 A CB -0.699 18.162 19.000 -0.231 0.000 0.816 96 A HN 0.157 nan 8.150 nan 0.000 0.458 97 L N 1.007 121.937 121.223 -0.489 0.000 2.436 97 L HA 0.316 4.656 4.340 -0.000 0.000 0.265 97 L C 0.938 177.752 176.870 -0.093 0.000 1.168 97 L CA -0.261 54.380 54.840 -0.332 0.000 0.815 97 L CB 1.156 42.939 42.059 -0.461 0.000 1.109 97 L HN 0.402 nan 8.230 nan 0.000 0.462 98 T N -1.836 112.774 114.554 0.093 0.000 2.919 98 T HA 0.375 4.725 4.350 -0.000 0.000 0.282 98 T C 0.949 175.840 174.700 0.318 0.000 1.020 98 T CA -0.851 61.390 62.100 0.235 0.000 0.994 98 T CB 1.528 70.486 68.868 0.150 0.000 1.180 98 T HN 0.183 nan 8.240 nan 0.000 0.566 99 V N 0.737 120.843 119.914 0.321 0.000 2.548 99 V HA -0.087 4.033 4.120 -0.000 0.000 0.249 99 V C 3.012 179.232 176.094 0.210 0.000 1.055 99 V CA 1.912 64.376 62.300 0.272 0.000 1.065 99 V CB -1.045 30.959 31.823 0.302 0.000 0.681 99 V HN 1.047 nan 8.190 nan 0.000 0.462 100 S N 0.140 115.960 115.700 0.199 0.000 2.359 100 S HA -0.301 4.169 4.470 -0.000 0.000 0.223 100 S C 2.122 176.797 174.600 0.125 0.000 1.039 100 S CA 2.116 60.403 58.200 0.145 0.000 1.042 100 S CB -0.240 63.032 63.200 0.121 0.000 0.915 100 S HN 0.620 nan 8.310 nan 0.000 0.439 101 K N 0.104 120.577 120.400 0.122 0.000 2.057 101 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 101 K C 2.106 178.770 176.600 0.107 0.000 1.049 101 K CA 1.542 57.887 56.287 0.098 0.000 0.931 101 K CB -0.417 32.125 32.500 0.071 0.000 0.714 101 K HN 0.295 nan 8.250 nan 0.000 0.440 102 V N 1.855 121.858 119.914 0.148 0.000 2.307 102 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 102 V C 2.265 178.408 176.094 0.081 0.000 1.045 102 V CA 1.514 63.899 62.300 0.142 0.000 1.024 102 V CB -0.424 31.517 31.823 0.195 0.000 0.651 102 V HN 0.259 nan 8.190 nan 0.000 0.449 103 L N -0.756 120.512 121.223 0.074 0.000 2.079 103 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 103 L C 2.401 179.289 176.870 0.031 0.000 1.081 103 L CA 1.566 56.427 54.840 0.035 0.000 0.752 103 L CB -0.484 41.604 42.059 0.048 0.000 0.896 103 L HN 0.299 nan 8.230 nan 0.000 0.433 104 L N -1.353 119.907 121.223 0.061 0.000 2.083 104 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 104 L C 2.614 179.493 176.870 0.015 0.000 1.083 104 L CA 1.065 55.932 54.840 0.045 0.000 0.752 104 L CB -0.359 41.751 42.059 0.086 0.000 0.899 104 L HN 0.158 nan 8.230 nan 0.000 0.433 105 S N -0.284 115.435 115.700 0.032 0.000 2.406 105 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 105 S C 1.911 176.516 174.600 0.009 0.000 1.020 105 S CA 0.969 59.186 58.200 0.028 0.000 0.965 105 S CB -0.178 63.051 63.200 0.049 0.000 0.798 105 S HN 0.303 nan 8.310 nan 0.000 0.488 106 I N 0.573 121.143 120.570 -0.001 0.000 2.394 106 I HA -0.169 4.001 4.170 -0.000 0.000 0.251 106 I C 2.587 178.669 176.117 -0.058 0.000 1.136 106 I CA 0.559 61.845 61.300 -0.023 0.000 1.425 106 I CB -0.356 37.625 38.000 -0.033 0.000 1.079 106 I HN 0.418 nan 8.210 nan 0.000 0.425 107 C N 0.019 119.284 119.300 -0.059 0.000 2.453 107 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 107 C C 3.366 178.314 174.990 -0.070 0.000 1.262 107 C CA 1.431 60.394 59.018 -0.092 0.000 1.718 107 C CB -0.773 26.887 27.740 -0.133 0.000 2.031 107 C HN 0.589 nan 8.230 nan 0.000 0.480 108 S N 0.040 115.716 115.700 -0.040 0.000 2.383 108 S HA -0.198 4.272 4.470 -0.000 0.000 0.229 108 S C 1.851 176.456 174.600 0.009 0.000 1.030 108 S CA 1.817 60.013 58.200 -0.006 0.000 1.002 108 S CB -0.613 62.593 63.200 0.008 0.000 0.829 108 S HN 0.614 nan 8.310 nan 0.000 0.467 109 L N 1.457 122.673 121.223 -0.011 0.000 2.083 109 L HA 0.109 4.449 4.340 -0.000 0.000 0.209 109 L C 2.196 179.081 176.870 0.026 0.000 1.083 109 L CA 1.542 56.384 54.840 0.003 0.000 0.752 109 L CB -0.527 41.510 42.059 -0.037 0.000 0.899 109 L HN 0.405 nan 8.230 nan 0.000 0.433 110 L N -2.134 119.026 121.223 -0.105 0.000 2.093 110 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 110 L C 2.579 179.566 176.870 0.196 0.000 1.085 110 L CA 1.175 55.965 54.840 -0.084 0.000 0.755 110 L CB -0.975 40.885 42.059 -0.331 0.000 0.904 110 L HN 0.357 nan 8.230 nan 0.000 0.435 111 C N -0.544 118.824 119.300 0.113 0.000 2.440 111 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 111 C C 1.133 176.202 174.990 0.131 0.000 1.295 111 C CA 0.622 59.718 59.018 0.130 0.000 1.738 111 C CB -0.586 27.199 27.740 0.075 0.000 1.987 111 C HN 0.448 nan 8.230 nan 0.000 0.492 112 D N -0.863 119.597 120.400 0.100 0.000 2.429 112 D HA 0.310 4.950 4.640 -0.000 0.000 0.255 112 D C -2.768 173.546 176.300 0.024 0.000 1.257 112 D CA -1.181 52.867 54.000 0.080 0.000 0.890 112 D CB 0.700 41.549 40.800 0.081 0.000 1.267 112 D HN 0.095 nan 8.370 nan 0.000 0.521 113 P HA 0.144 nan 4.420 nan 0.000 0.268 113 P C -0.443 176.759 177.300 -0.162 0.000 1.205 113 P CA -0.333 62.611 63.100 -0.259 0.000 0.771 113 P CB 0.526 31.673 31.700 -0.922 0.000 0.858 114 N N 4.258 122.917 118.700 -0.068 0.000 2.415 114 N HA 0.088 4.828 4.740 -0.000 0.000 0.250 114 N C -1.588 173.899 175.510 -0.037 0.000 1.127 114 N CA -1.284 51.755 53.050 -0.017 0.000 0.945 114 N CB 0.508 39.003 38.487 0.014 0.000 1.196 114 N HN 0.328 nan 8.380 nan 0.000 0.499 115 P HA 0.093 nan 4.420 nan 0.000 0.245 115 P C -0.089 177.217 177.300 0.010 0.000 1.206 115 P CA 0.648 63.767 63.100 0.033 0.000 0.781 115 P CB 0.695 32.481 31.700 0.144 0.000 0.994 116 D N -0.764 119.642 120.400 0.009 0.000 2.398 116 D HA 0.067 4.707 4.640 -0.000 0.000 0.210 116 D C -0.150 176.152 176.300 0.003 0.000 1.094 116 D CA 0.453 54.456 54.000 0.005 0.000 0.839 116 D CB 0.199 41.004 40.800 0.008 0.000 0.963 116 D HN 0.056 nan 8.370 nan 0.000 0.506 117 D N 0.993 121.393 120.400 0.000 0.000 2.613 117 D HA 0.194 4.834 4.640 -0.000 0.000 0.312 117 D C -2.660 173.637 176.300 -0.005 0.000 1.202 117 D CA -1.562 52.440 54.000 0.002 0.000 0.825 117 D CB 1.389 42.197 40.800 0.012 0.000 1.113 117 D HN -0.083 nan 8.370 nan 0.000 0.502 118 P HA 0.241 nan 4.420 nan 0.000 0.297 118 P C 1.064 178.350 177.300 -0.022 0.000 1.342 118 P CA -0.515 62.567 63.100 -0.030 0.000 0.801 118 P CB 1.634 33.311 31.700 -0.038 0.000 0.920 119 L N 2.753 123.966 121.223 -0.017 0.000 2.027 119 L HA -0.026 4.313 4.340 -0.000 0.000 0.206 119 L C 0.725 177.579 176.870 -0.028 0.000 1.074 119 L CA 1.367 56.200 54.840 -0.012 0.000 0.745 119 L CB -0.062 41.998 42.059 0.002 0.000 0.898 119 L HN 0.151 nan 8.230 nan 0.000 0.433 120 V N -0.262 119.619 119.914 -0.054 0.000 2.250 120 V HA 0.175 4.295 4.120 -0.000 0.000 0.268 120 V C -1.682 174.359 176.094 -0.088 0.000 1.043 120 V CA -1.002 61.253 62.300 -0.076 0.000 0.814 120 V CB 0.724 32.478 31.823 -0.115 0.000 1.072 120 V HN 0.016 nan 8.190 nan 0.000 0.451 121 P HA -0.133 nan 4.420 nan 0.000 0.217 121 P C 1.156 178.425 177.300 -0.051 0.000 1.148 121 P CA 1.231 64.303 63.100 -0.047 0.000 0.828 121 P CB 0.404 32.087 31.700 -0.029 0.000 0.783 122 D N -0.807 119.558 120.400 -0.058 0.000 2.133 122 D HA -0.176 4.463 4.640 -0.000 0.000 0.192 122 D C 1.733 177.992 176.300 -0.069 0.000 1.001 122 D CA 1.168 55.135 54.000 -0.055 0.000 0.844 122 D CB -0.543 40.221 40.800 -0.060 0.000 0.944 122 D HN 0.161 nan 8.370 nan 0.000 0.447 123 I N 0.096 120.578 120.570 -0.146 0.000 2.353 123 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 123 I C 2.339 178.435 176.117 -0.034 0.000 1.119 123 I CA 0.761 61.952 61.300 -0.182 0.000 1.417 123 I CB -0.207 37.502 38.000 -0.486 0.000 1.078 123 I HN -0.015 nan 8.210 nan 0.000 0.421 124 A N 0.178 122.958 122.820 -0.067 0.000 1.969 124 A HA -0.236 4.083 4.320 -0.000 0.000 0.218 124 A C 2.252 179.842 177.584 0.009 0.000 1.169 124 A CA 1.458 53.472 52.037 -0.038 0.000 0.635 124 A CB -0.465 18.504 19.000 -0.052 0.000 0.810 124 A HN 0.348 nan 8.150 nan 0.000 0.445 125 Q N 0.124 119.924 119.800 -0.000 0.000 2.124 125 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 125 Q C 1.763 177.775 176.000 0.020 0.000 0.977 125 Q CA 1.641 57.446 55.803 0.003 0.000 0.850 125 Q CB -0.322 28.416 28.738 -0.001 0.000 0.901 125 Q HN 0.603 nan 8.270 nan 0.000 0.429 126 I N -0.402 120.205 120.570 0.063 0.000 2.252 126 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 126 I C 1.971 178.145 176.117 0.094 0.000 1.102 126 I CA 1.153 62.521 61.300 0.112 0.000 1.385 126 I CB -1.366 36.761 38.000 0.212 0.000 1.064 126 I HN 0.259 nan 8.210 nan 0.000 0.414 127 Y N 2.055 122.285 120.300 -0.116 0.000 2.497 127 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 127 Y C 2.352 178.125 175.900 -0.212 0.000 1.137 127 Y CA 1.414 59.302 58.100 -0.352 0.000 1.285 127 Y CB -0.080 37.980 38.460 -0.667 0.000 0.991 127 Y HN 0.099 nan 8.280 nan 0.000 0.556 128 K N -1.104 119.186 120.400 -0.183 0.000 2.161 128 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 128 K C 2.295 178.809 176.600 -0.144 0.000 1.035 128 K CA 1.051 57.217 56.287 -0.202 0.000 0.970 128 K CB -0.088 32.349 32.500 -0.104 0.000 0.866 128 K HN 0.281 nan 8.250 nan 0.000 0.461 129 S N 0.438 116.093 115.700 -0.074 0.000 2.428 129 S HA -0.076 4.394 4.470 -0.000 0.000 0.230 129 S C 0.664 175.244 174.600 -0.033 0.000 1.014 129 S CA 0.931 59.105 58.200 -0.044 0.000 0.957 129 S CB 0.144 63.334 63.200 -0.018 0.000 0.784 129 S HN 0.106 nan 8.310 nan 0.000 0.499 130 D N 0.383 120.771 120.400 -0.021 0.000 2.714 130 D HA 0.290 4.929 4.640 -0.000 0.000 0.264 130 D C 0.399 176.718 176.300 0.031 0.000 1.231 130 D CA -0.239 53.767 54.000 0.010 0.000 0.802 130 D CB 0.581 41.407 40.800 0.044 0.000 1.319 130 D HN 0.075 nan 8.370 nan 0.000 0.528 131 K N 0.173 120.551 120.400 -0.036 0.000 2.113 131 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 131 K C 1.108 177.766 176.600 0.098 0.000 1.047 131 K CA 1.030 57.291 56.287 -0.042 0.000 0.928 131 K CB 0.448 32.869 32.500 -0.131 0.000 0.716 131 K HN 0.274 nan 8.250 nan 0.000 0.446 132 E N 0.702 120.940 120.200 0.064 0.000 2.122 132 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 132 E C 1.797 178.440 176.600 0.073 0.000 0.977 132 E CA 0.704 57.143 56.400 0.064 0.000 0.820 132 E CB -0.072 29.643 29.700 0.025 0.000 0.770 132 E HN 0.236 nan 8.360 nan 0.000 0.462 133 K N 0.084 120.536 120.400 0.087 0.000 2.209 133 K HA -0.181 4.138 4.320 -0.000 0.000 0.204 133 K C 2.097 178.779 176.600 0.137 0.000 1.048 133 K CA 0.844 57.191 56.287 0.100 0.000 0.940 133 K CB -0.113 32.458 32.500 0.118 0.000 0.729 133 K HN 0.110 nan 8.250 nan 0.000 0.451 134 Y N 1.708 122.046 120.300 0.063 0.000 2.109 134 Y HA -0.216 4.333 4.550 -0.000 0.000 0.285 134 Y C 1.928 177.829 175.900 0.001 0.000 1.131 134 Y CA 1.836 59.993 58.100 0.095 0.000 1.121 134 Y CB -0.353 38.219 38.460 0.187 0.000 0.987 134 Y HN 0.132 nan 8.280 nan 0.000 0.495 135 N N 0.639 119.422 118.700 0.139 0.000 2.192 135 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 135 N C 1.975 177.397 175.510 -0.147 0.000 1.013 135 N CA 1.622 54.657 53.050 -0.025 0.000 0.863 135 N CB -0.463 38.059 38.487 0.059 0.000 0.990 135 N HN 0.477 nan 8.380 nan 0.000 0.430 136 R N -0.228 120.199 120.500 -0.122 0.000 2.057 136 R HA -0.049 4.291 4.340 -0.000 0.000 0.229 136 R C 2.036 178.159 176.300 -0.295 0.000 1.136 136 R CA 1.079 57.074 56.100 -0.175 0.000 0.952 136 R CB -0.226 29.990 30.300 -0.141 0.000 0.848 136 R HN 0.317 nan 8.270 nan 0.000 0.430 137 H N -0.207 118.613 119.070 -0.416 0.000 2.389 137 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 137 H C 1.848 176.699 175.328 -0.796 0.000 1.081 137 H CA 1.521 57.147 56.048 -0.703 0.000 1.345 137 H CB 0.088 29.117 29.762 -1.221 0.000 1.393 137 H HN 0.426 nan 8.280 nan 0.000 0.520 138 A N 1.083 123.522 122.820 -0.635 0.000 1.930 138 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 138 A C 2.505 179.961 177.584 -0.212 0.000 1.175 138 A CA 0.917 52.684 52.037 -0.450 0.000 0.627 138 A CB -0.298 18.240 19.000 -0.771 0.000 0.815 138 A HN 0.292 nan 8.150 nan 0.000 0.443 139 R N -0.331 120.031 120.500 -0.229 0.000 2.081 139 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 139 R C 2.112 178.364 176.300 -0.081 0.000 1.131 139 R CA 1.623 57.646 56.100 -0.129 0.000 0.960 139 R CB -0.343 29.881 30.300 -0.128 0.000 0.856 139 R HN 0.689 nan 8.270 nan 0.000 0.436 140 E N -0.472 119.675 120.200 -0.089 0.000 2.058 140 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 140 E C 1.684 178.179 176.600 -0.175 0.000 0.997 140 E CA 1.345 57.694 56.400 -0.084 0.000 0.801 140 E CB -0.145 29.538 29.700 -0.028 0.000 0.746 140 E HN 0.388 nan 8.360 nan 0.000 0.450 141 W N 0.727 121.786 121.300 -0.400 0.000 2.465 141 W HA -0.073 4.587 4.660 -0.000 0.000 0.268 141 W C 2.287 178.534 176.519 -0.455 0.000 1.242 141 W CA 1.163 58.114 57.345 -0.656 0.000 1.248 141 W CB -0.506 28.945 29.460 -0.016 0.000 1.118 141 W HN 0.023 nan 8.180 nan 0.000 0.587 142 T N -0.725 113.871 114.554 0.070 0.000 2.896 142 T HA -0.150 4.200 4.350 -0.000 0.000 0.263 142 T C 1.645 176.331 174.700 -0.023 0.000 1.050 142 T CA 1.279 63.486 62.100 0.178 0.000 1.140 142 T CB -0.102 68.927 68.868 0.267 0.000 0.877 142 T HN 0.132 nan 8.240 nan 0.000 0.457 143 Q N 0.534 120.272 119.800 -0.102 0.000 2.096 143 Q HA 0.099 4.439 4.340 -0.000 0.000 0.197 143 Q C 2.357 178.281 176.000 -0.127 0.000 0.964 143 Q CA 1.004 56.748 55.803 -0.097 0.000 0.838 143 Q CB 0.075 28.765 28.738 -0.081 0.000 0.906 143 Q HN 0.348 nan 8.270 nan 0.000 0.444 144 K N -0.551 119.693 120.400 -0.261 0.000 2.097 144 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 144 K C 1.437 178.083 176.600 0.077 0.000 1.050 144 K CA 1.167 57.364 56.287 -0.150 0.000 0.938 144 K CB 0.181 32.557 32.500 -0.207 0.000 0.718 144 K HN 0.237 nan 8.250 nan 0.000 0.442 145 Y N -1.448 118.835 120.300 -0.029 0.000 2.524 145 Y HA 0.289 4.838 4.550 -0.000 0.000 0.270 145 Y C 1.846 177.724 175.900 -0.037 0.000 1.094 145 Y CA -0.201 57.886 58.100 -0.023 0.000 1.276 145 Y CB -0.324 38.149 38.460 0.022 0.000 1.130 145 Y HN -0.039 nan 8.280 nan 0.000 0.536 146 A N -0.783 122.048 122.820 0.019 0.000 2.167 146 A HA 0.269 4.589 4.320 -0.000 0.000 0.208 146 A C 1.190 178.704 177.584 -0.117 0.000 1.198 146 A CA 0.057 51.983 52.037 -0.186 0.000 0.863 146 A CB -0.080 18.527 19.000 -0.655 0.000 0.904 146 A HN 0.006 nan 8.150 nan 0.000 0.484 147 M N 0.000 119.566 119.600 -0.057 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 147 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 147 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411