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 3dxm_1_F DATA FIRST_RESID 2 DATA SEQUENCE TATLRPYLSA VRATLQAALC LENFSSQVVE RHNKPEVEVR SSKELLLQPV DATA SEQUENCE TISRNEKEKV LIEGSINSVR VSIAVKQADE IEKILCHKFM RFMMMRAENF DATA SEQUENCE FILRRKPVEG YDISFLITNF HTEQMYKHKL VDFVIHFMEE IDKEISEMKL DATA SEQUENCE SVNARARIVA EEFLKNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.707 174.700 0.011 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 A N 2.638 125.463 122.820 0.008 0.000 2.326 3 A HA 0.213 4.533 4.320 -0.001 0.000 0.204 3 A C 1.535 179.128 177.584 0.016 0.000 1.318 3 A CA 1.888 53.932 52.037 0.011 0.000 0.799 3 A CB -0.935 18.068 19.000 0.006 0.000 0.744 3 A HN 1.303 nan 8.150 nan 0.000 0.530 4 T N -2.720 111.846 114.554 0.020 0.000 3.732 4 T HA 0.193 4.542 4.350 -0.001 0.000 0.317 4 T C 0.804 175.540 174.700 0.061 0.000 0.896 4 T CA 0.314 62.431 62.100 0.029 0.000 0.976 4 T CB -0.505 68.362 68.868 -0.002 0.000 1.195 4 T HN 0.232 nan 8.240 nan 0.000 0.594 5 L N 1.394 122.658 121.223 0.068 0.000 2.071 5 L HA 0.498 4.838 4.340 -0.001 0.000 0.201 5 L C 2.387 179.339 176.870 0.137 0.000 1.076 5 L CA 1.543 56.451 54.840 0.113 0.000 0.755 5 L CB -0.495 41.608 42.059 0.074 0.000 0.915 5 L HN 0.049 nan 8.230 nan 0.000 0.445 6 R N -0.111 120.438 120.500 0.083 0.000 2.091 6 R HA -0.119 4.221 4.340 -0.001 0.000 0.238 6 R C -0.235 176.109 176.300 0.073 0.000 1.136 6 R CA 2.018 58.156 56.100 0.064 0.000 0.959 6 R CB -1.594 28.731 30.300 0.042 0.000 0.856 6 R HN 0.349 nan 8.270 nan 0.000 0.437 7 P HA -0.137 nan 4.420 nan 0.000 0.218 7 P C 0.838 178.219 177.300 0.135 0.000 1.149 7 P CA 0.978 64.131 63.100 0.087 0.000 0.817 7 P CB -0.237 31.509 31.700 0.077 0.000 0.785 8 Y N 0.663 120.973 120.300 0.017 0.000 2.109 8 Y HA -0.137 4.413 4.550 -0.000 0.000 0.285 8 Y C 1.999 177.913 175.900 0.024 0.000 1.131 8 Y CA 1.398 59.511 58.100 0.021 0.000 1.121 8 Y CB -1.211 37.262 38.460 0.021 0.000 0.987 8 Y HN -0.237 nan 8.280 nan 0.000 0.495 9 L N -0.772 120.400 121.223 -0.085 0.000 2.127 9 L HA -0.235 4.105 4.340 -0.001 0.000 0.211 9 L C 2.487 179.292 176.870 -0.108 0.000 1.089 9 L CA 1.500 56.229 54.840 -0.185 0.000 0.757 9 L CB -0.794 41.225 42.059 -0.065 0.000 0.899 9 L HN 0.174 nan 8.230 nan 0.000 0.434 10 S N -0.118 115.561 115.700 -0.036 0.000 2.368 10 S HA -0.127 4.342 4.470 -0.001 0.000 0.224 10 S C 2.196 176.781 174.600 -0.025 0.000 1.029 10 S CA 1.216 59.406 58.200 -0.016 0.000 0.988 10 S CB -0.146 63.060 63.200 0.010 0.000 0.838 10 S HN 0.510 nan 8.310 nan 0.000 0.462 11 A N 0.887 123.693 122.820 -0.023 0.000 1.898 11 A HA -0.005 4.315 4.320 -0.001 0.000 0.216 11 A C 2.298 179.851 177.584 -0.052 0.000 1.181 11 A CA 1.268 53.297 52.037 -0.014 0.000 0.620 11 A CB -0.780 18.238 19.000 0.030 0.000 0.819 11 A HN 0.341 nan 8.150 nan 0.000 0.442 12 V N 0.267 120.101 119.914 -0.133 0.000 2.343 12 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 12 V C 2.656 178.696 176.094 -0.091 0.000 1.051 12 V CA 2.251 64.460 62.300 -0.152 0.000 1.036 12 V CB -0.824 30.817 31.823 -0.303 0.000 0.654 12 V HN 0.699 nan 8.190 nan 0.000 0.451 13 R N 0.470 120.921 120.500 -0.080 0.000 2.073 13 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 13 R C 2.281 178.568 176.300 -0.022 0.000 1.134 13 R CA 1.823 57.898 56.100 -0.043 0.000 0.952 13 R CB -0.475 29.808 30.300 -0.028 0.000 0.850 13 R HN 0.461 nan 8.270 nan 0.000 0.433 14 A N 0.116 122.925 122.820 -0.018 0.000 1.902 14 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 14 A C 2.167 179.747 177.584 -0.007 0.000 1.181 14 A CA 2.022 54.055 52.037 -0.006 0.000 0.623 14 A CB -0.861 18.138 19.000 -0.003 0.000 0.818 14 A HN 0.509 nan 8.150 nan 0.000 0.443 15 T N 0.434 114.980 114.554 -0.013 0.000 2.821 15 T HA -0.042 4.308 4.350 -0.001 0.000 0.267 15 T C 1.758 176.451 174.700 -0.012 0.000 1.046 15 T CA 1.312 63.406 62.100 -0.010 0.000 1.139 15 T CB -0.330 68.532 68.868 -0.011 0.000 0.871 15 T HN 0.356 nan 8.240 nan 0.000 0.454 16 L N 0.796 122.007 121.223 -0.018 0.000 2.141 16 L HA -0.092 4.248 4.340 -0.001 0.000 0.209 16 L C 2.902 179.771 176.870 -0.003 0.000 1.094 16 L CA 1.192 56.022 54.840 -0.017 0.000 0.763 16 L CB -0.489 41.553 42.059 -0.029 0.000 0.908 16 L HN 0.323 nan 8.230 nan 0.000 0.437 17 Q N 0.055 119.857 119.800 0.004 0.000 2.119 17 Q HA -0.181 4.159 4.340 -0.001 0.000 0.201 17 Q C 2.223 178.229 176.000 0.011 0.000 0.972 17 Q CA 1.498 57.310 55.803 0.015 0.000 0.847 17 Q CB 0.040 28.789 28.738 0.018 0.000 0.903 17 Q HN 0.505 nan 8.270 nan 0.000 0.433 18 A N 0.356 123.178 122.820 0.004 0.000 1.930 18 A HA 0.060 4.380 4.320 -0.001 0.000 0.215 18 A C 2.163 179.746 177.584 -0.002 0.000 1.176 18 A CA 1.242 53.279 52.037 0.001 0.000 0.632 18 A CB -0.583 18.417 19.000 -0.001 0.000 0.819 18 A HN 0.505 nan 8.150 nan 0.000 0.445 19 A N -0.546 122.272 122.820 -0.003 0.000 1.970 19 A HA 0.230 4.550 4.320 -0.001 0.000 0.216 19 A C 1.364 178.945 177.584 -0.003 0.000 1.170 19 A CA 0.505 52.539 52.037 -0.006 0.000 0.645 19 A CB -0.369 18.625 19.000 -0.009 0.000 0.816 19 A HN 0.385 nan 8.150 nan 0.000 0.447 20 L N 0.786 122.011 121.223 0.003 0.000 2.672 20 L HA 0.091 4.431 4.340 -0.001 0.000 0.238 20 L C -0.828 176.049 176.870 0.012 0.000 1.392 20 L CA -0.471 54.375 54.840 0.011 0.000 1.238 20 L CB -0.301 41.770 42.059 0.019 0.000 1.548 20 L HN 0.313 nan 8.230 nan 0.000 0.423 21 C N 1.604 120.904 119.300 0.001 0.000 3.003 21 C HA 0.443 4.902 4.460 -0.001 0.000 0.241 21 C C 0.334 175.315 174.990 -0.016 0.000 1.224 21 C CA -0.897 58.119 59.018 -0.003 0.000 1.560 21 C CB -0.562 27.176 27.740 -0.004 0.000 1.768 21 C HN 0.410 nan 8.230 nan 0.000 0.440 22 L N 2.232 123.443 121.223 -0.021 0.000 2.332 22 L HA 0.799 5.139 4.340 -0.001 0.000 0.269 22 L C 0.052 176.891 176.870 -0.053 0.000 1.016 22 L CA -0.380 54.436 54.840 -0.040 0.000 0.809 22 L CB 1.318 43.350 42.059 -0.046 0.000 1.280 22 L HN 0.576 nan 8.230 nan 0.000 0.447 23 E N -0.118 120.047 120.200 -0.059 0.000 2.413 23 E HA 0.274 4.624 4.350 -0.001 0.000 0.277 23 E C -1.369 175.185 176.600 -0.077 0.000 0.958 23 E CA -0.984 55.379 56.400 -0.062 0.000 0.779 23 E CB 1.549 31.241 29.700 -0.012 0.000 1.278 23 E HN 0.415 nan 8.360 nan 0.000 0.456 24 N N 1.415 120.042 118.700 -0.121 0.000 2.447 24 N HA 0.089 4.828 4.740 -0.001 0.000 0.263 24 N C -1.666 173.862 175.510 0.029 0.000 1.226 24 N CA 0.358 53.317 53.050 -0.150 0.000 0.906 24 N CB 0.168 38.560 38.487 -0.157 0.000 1.060 24 N HN 0.472 nan 8.380 nan 0.000 0.468 25 F N 2.234 122.127 119.950 -0.095 0.000 2.553 25 F HA 0.286 4.813 4.527 -0.000 0.000 0.335 25 F C -0.190 175.613 175.800 0.006 0.000 1.148 25 F CA -0.605 57.373 58.000 -0.036 0.000 0.963 25 F CB 1.008 39.989 39.000 -0.032 0.000 1.217 25 F HN 0.201 nan 8.300 nan 0.000 0.441 26 S N 2.960 118.343 115.700 -0.529 0.000 2.565 26 S HA 0.155 4.625 4.470 -0.001 0.000 0.276 26 S C 0.024 174.397 174.600 -0.379 0.000 1.326 26 S CA -0.393 57.614 58.200 -0.322 0.000 1.045 26 S CB 1.169 64.212 63.200 -0.262 0.000 0.918 26 S HN 0.703 nan 8.310 nan 0.000 0.505 27 S N 1.266 116.931 115.700 -0.059 0.000 2.546 27 S HA -0.009 4.461 4.470 -0.001 0.000 0.290 27 S C 1.025 175.620 174.600 -0.008 0.000 1.290 27 S CA -0.038 58.194 58.200 0.054 0.000 1.069 27 S CB 0.418 63.686 63.200 0.115 0.000 0.846 27 S HN 0.796 nan 8.310 nan 0.000 0.495 28 Q N 3.069 122.928 119.800 0.100 0.000 2.376 28 Q HA 0.105 4.445 4.340 -0.001 0.000 0.206 28 Q C 1.341 177.373 176.000 0.053 0.000 0.921 28 Q CA 0.466 56.320 55.803 0.085 0.000 0.911 28 Q CB 0.259 29.130 28.738 0.222 0.000 1.032 28 Q HN 0.734 nan 8.270 nan 0.000 0.510 29 V N -0.565 119.382 119.914 0.055 0.000 2.949 29 V HA 0.087 4.206 4.120 -0.001 0.000 0.245 29 V C 0.412 176.487 176.094 -0.031 0.000 1.086 29 V CA 0.434 62.745 62.300 0.019 0.000 1.097 29 V CB 1.408 33.251 31.823 0.033 0.000 0.762 29 V HN -0.061 nan 8.190 nan 0.000 0.470 30 V N 0.663 120.545 119.914 -0.054 0.000 2.487 30 V HA 0.349 4.469 4.120 -0.001 0.000 0.298 30 V C -0.109 175.892 176.094 -0.155 0.000 1.028 30 V CA -0.943 61.245 62.300 -0.186 0.000 0.860 30 V CB 1.751 33.326 31.823 -0.413 0.000 0.991 30 V HN 0.371 nan 8.190 nan 0.000 0.427 31 E N 4.085 124.196 120.200 -0.148 0.000 2.493 31 E HA 0.106 4.456 4.350 -0.001 0.000 0.255 31 E C 0.529 177.122 176.600 -0.011 0.000 0.999 31 E CA 0.258 56.615 56.400 -0.072 0.000 0.934 31 E CB 0.068 29.732 29.700 -0.061 0.000 0.940 31 E HN 0.542 nan 8.360 nan 0.000 0.473 32 R N 1.949 122.470 120.500 0.034 0.000 3.651 32 R HA -0.217 4.122 4.340 -0.001 0.000 0.292 32 R C -0.661 175.764 176.300 0.209 0.000 1.161 32 R CA 0.673 56.825 56.100 0.088 0.000 0.787 32 R CB -1.916 28.429 30.300 0.075 0.000 1.249 32 R HN 0.650 nan 8.270 nan 0.000 0.476 33 H N -0.473 118.591 119.070 -0.009 0.000 2.573 33 H HA 0.361 4.916 4.556 -0.001 0.000 0.351 33 H C -0.172 175.167 175.328 0.018 0.000 1.163 33 H CA -1.036 55.015 56.048 0.005 0.000 1.205 33 H CB 1.705 31.475 29.762 0.013 0.000 1.605 33 H HN -0.019 nan 8.280 nan 0.000 0.525 34 N N 2.360 121.125 118.700 0.108 0.000 2.519 34 N HA 0.169 4.909 4.740 -0.001 0.000 0.286 34 N C -1.630 173.954 175.510 0.123 0.000 1.079 34 N CA -0.431 52.694 53.050 0.125 0.000 0.878 34 N CB 1.378 39.951 38.487 0.142 0.000 1.375 34 N HN 0.594 nan 8.380 nan 0.000 0.514 35 K N 2.220 122.714 120.400 0.156 0.000 2.426 35 K HA 0.522 4.842 4.320 -0.001 0.000 0.251 35 K C -2.564 174.119 176.600 0.138 0.000 0.941 35 K CA -1.771 54.594 56.287 0.129 0.000 0.808 35 K CB 2.574 35.146 32.500 0.119 0.000 1.265 35 K HN 0.338 nan 8.250 nan 0.000 0.432 36 P HA 0.002 nan 4.420 nan 0.000 0.269 36 P C -0.162 177.178 177.300 0.067 0.000 1.252 36 P CA 0.111 63.267 63.100 0.093 0.000 0.780 36 P CB 0.872 32.624 31.700 0.087 0.000 0.829 37 E N 2.575 122.806 120.200 0.052 0.000 2.160 37 E HA -0.113 4.236 4.350 -0.001 0.000 0.195 37 E C 1.691 178.294 176.600 0.005 0.000 0.991 37 E CA 0.872 57.284 56.400 0.020 0.000 0.810 37 E CB -0.631 29.044 29.700 -0.042 0.000 0.742 37 E HN 0.264 nan 8.360 nan 0.000 0.466 38 V N 1.178 121.094 119.914 0.004 0.000 2.913 38 V HA -0.164 3.956 4.120 -0.001 0.000 0.260 38 V C 1.818 177.918 176.094 0.010 0.000 1.098 38 V CA 1.470 63.770 62.300 0.000 0.000 1.121 38 V CB -0.004 31.819 31.823 -0.000 0.000 0.714 38 V HN 0.102 nan 8.190 nan 0.000 0.487 39 E N 0.004 120.217 120.200 0.022 0.000 2.057 39 E HA -0.048 4.302 4.350 -0.001 0.000 0.190 39 E C 2.225 178.840 176.600 0.025 0.000 0.969 39 E CA 1.645 58.059 56.400 0.024 0.000 0.812 39 E CB -0.432 29.288 29.700 0.032 0.000 0.777 39 E HN 0.626 nan 8.360 nan 0.000 0.455 40 V N -0.478 119.457 119.914 0.035 0.000 2.488 40 V HA 0.006 4.125 4.120 -0.001 0.000 0.246 40 V C 0.774 176.886 176.094 0.029 0.000 1.046 40 V CA 0.940 63.262 62.300 0.038 0.000 1.053 40 V CB -0.832 31.024 31.823 0.056 0.000 0.679 40 V HN 0.231 nan 8.190 nan 0.000 0.458 41 R N 0.954 121.467 120.500 0.022 0.000 3.516 41 R HA -0.171 4.169 4.340 -0.001 0.000 0.271 41 R C 1.191 177.500 176.300 0.015 0.000 1.098 41 R CA 0.760 56.867 56.100 0.011 0.000 0.732 41 R CB -2.752 27.552 30.300 0.008 0.000 1.152 41 R HN 0.866 nan 8.270 nan 0.000 0.455 42 S N -2.000 113.715 115.700 0.025 0.000 2.593 42 S HA 0.128 4.597 4.470 -0.001 0.000 0.217 42 S C 0.446 175.060 174.600 0.024 0.000 0.966 42 S CA -0.159 58.057 58.200 0.027 0.000 0.914 42 S CB 0.768 63.990 63.200 0.038 0.000 0.776 42 S HN 0.218 nan 8.310 nan 0.000 0.523 43 S N 1.837 117.546 115.700 0.015 0.000 2.524 43 S HA 0.371 4.841 4.470 -0.001 0.000 0.227 43 S C 0.392 174.980 174.600 -0.019 0.000 1.304 43 S CA -0.889 57.314 58.200 0.005 0.000 1.185 43 S CB 1.253 64.463 63.200 0.016 0.000 1.104 43 S HN 0.066 nan 8.310 nan 0.000 0.475 44 K N 2.239 122.632 120.400 -0.013 0.000 2.173 44 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 44 K C 2.027 178.607 176.600 -0.033 0.000 1.046 44 K CA 1.342 57.618 56.287 -0.019 0.000 0.929 44 K CB -0.109 32.386 32.500 -0.010 0.000 0.720 44 K HN 0.765 nan 8.250 nan 0.000 0.453 45 E N 1.011 121.189 120.200 -0.036 0.000 2.347 45 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 45 E C 1.647 178.196 176.600 -0.086 0.000 1.008 45 E CA 0.714 57.085 56.400 -0.048 0.000 0.852 45 E CB -0.336 29.343 29.700 -0.035 0.000 0.783 45 E HN 0.329 nan 8.360 nan 0.000 0.505 46 L N 0.678 121.830 121.223 -0.119 0.000 2.591 46 L HA 0.242 4.582 4.340 -0.001 0.000 0.228 46 L C 0.941 177.727 176.870 -0.139 0.000 1.133 46 L CA -0.041 54.682 54.840 -0.196 0.000 0.880 46 L CB -0.045 41.831 42.059 -0.306 0.000 1.033 46 L HN -0.011 nan 8.230 nan 0.000 0.450 47 L N 0.672 121.843 121.223 -0.086 0.000 2.325 47 L HA 0.400 4.740 4.340 -0.001 0.000 0.279 47 L C -0.137 176.704 176.870 -0.049 0.000 1.054 47 L CA -0.407 54.397 54.840 -0.060 0.000 0.804 47 L CB 1.558 43.594 42.059 -0.039 0.000 1.200 47 L HN -0.012 nan 8.230 nan 0.000 0.436 48 L N 1.265 122.463 121.223 -0.041 0.000 2.400 48 L HA 0.375 4.714 4.340 -0.001 0.000 0.264 48 L C 0.031 176.889 176.870 -0.020 0.000 1.061 48 L CA -0.901 53.920 54.840 -0.031 0.000 0.799 48 L CB 1.037 43.078 42.059 -0.030 0.000 1.240 48 L HN 0.493 nan 8.230 nan 0.000 0.461 49 Q N 1.613 121.405 119.800 -0.014 0.000 2.271 49 Q HA 0.201 4.540 4.340 -0.001 0.000 0.273 49 Q C -2.329 173.669 176.000 -0.003 0.000 1.051 49 Q CA -1.116 54.684 55.803 -0.006 0.000 0.901 49 Q CB 0.657 29.394 28.738 -0.002 0.000 1.174 49 Q HN 0.126 nan 8.270 nan 0.000 0.385 50 P HA 0.127 nan 4.420 nan 0.000 0.271 50 P C -1.383 175.923 177.300 0.012 0.000 1.216 50 P CA -0.365 62.736 63.100 0.002 0.000 0.776 50 P CB 0.809 32.513 31.700 0.006 0.000 0.881 51 V N -0.664 119.258 119.914 0.013 0.000 2.925 51 V HA 0.781 4.901 4.120 -0.001 0.000 0.311 51 V C -0.638 175.479 176.094 0.038 0.000 1.104 51 V CA -0.512 61.803 62.300 0.025 0.000 0.954 51 V CB 2.109 33.943 31.823 0.019 0.000 1.022 51 V HN 0.432 nan 8.190 nan 0.000 0.427 52 T N 4.394 118.983 114.554 0.059 0.000 2.863 52 T HA 0.817 5.167 4.350 -0.001 0.000 0.285 52 T C -0.793 173.966 174.700 0.098 0.000 1.009 52 T CA -0.154 62.001 62.100 0.090 0.000 0.989 52 T CB 1.501 70.438 68.868 0.114 0.000 1.004 52 T HN 0.648 nan 8.240 nan 0.000 0.455 53 I N 2.878 123.528 120.570 0.134 0.000 2.418 53 I HA 0.433 4.603 4.170 -0.001 0.000 0.287 53 I C 0.097 176.384 176.117 0.283 0.000 1.008 53 I CA -0.340 61.063 61.300 0.171 0.000 1.104 53 I CB 1.898 39.976 38.000 0.131 0.000 1.264 53 I HN 0.682 nan 8.210 nan 0.000 0.438 54 S N 5.319 121.151 115.700 0.219 0.000 2.513 54 S HA 0.612 5.082 4.470 -0.001 0.000 0.299 54 S C 0.479 175.077 174.600 -0.003 0.000 1.087 54 S CA -0.855 57.424 58.200 0.133 0.000 1.012 54 S CB 2.520 65.755 63.200 0.059 0.000 1.044 54 S HN 0.701 nan 8.310 nan 0.000 0.485 55 R N 1.323 121.621 120.500 -0.337 0.000 2.175 55 R HA 0.158 4.498 4.340 -0.001 0.000 0.202 55 R C -0.099 176.063 176.300 -0.231 0.000 1.018 55 R CA 1.259 57.069 56.100 -0.483 0.000 1.029 55 R CB -0.076 29.581 30.300 -1.072 0.000 0.959 55 R HN 0.909 nan 8.270 nan 0.000 0.480 56 N N -2.164 116.426 118.700 -0.183 0.000 3.517 56 N HA -0.090 4.649 4.740 -0.001 0.000 0.329 56 N C -0.129 175.338 175.510 -0.072 0.000 1.569 56 N CA -0.453 52.535 53.050 -0.105 0.000 0.852 56 N CB 0.171 38.595 38.487 -0.105 0.000 1.955 56 N HN -0.016 nan 8.380 nan 0.000 0.555 57 E N -0.666 119.501 120.200 -0.054 0.000 2.268 57 E HA -0.073 4.277 4.350 -0.001 0.000 0.195 57 E C 0.593 177.166 176.600 -0.045 0.000 0.995 57 E CA 0.863 57.238 56.400 -0.041 0.000 0.836 57 E CB -0.035 29.645 29.700 -0.033 0.000 0.763 57 E HN 0.344 nan 8.360 nan 0.000 0.491 58 K N 0.713 121.081 120.400 -0.054 0.000 2.262 58 K HA 0.174 4.493 4.320 -0.001 0.000 0.200 58 K C 0.287 176.861 176.600 -0.044 0.000 1.058 58 K CA 0.388 56.646 56.287 -0.050 0.000 0.974 58 K CB 0.394 32.868 32.500 -0.042 0.000 0.910 58 K HN 0.163 nan 8.250 nan 0.000 0.484 59 E N 2.280 122.438 120.200 -0.070 0.000 2.229 59 E HA 0.160 4.509 4.350 -0.001 0.000 0.283 59 E C -0.365 176.218 176.600 -0.028 0.000 1.030 59 E CA -0.139 56.224 56.400 -0.062 0.000 0.836 59 E CB 0.945 30.539 29.700 -0.178 0.000 1.068 59 E HN 0.101 nan 8.360 nan 0.000 0.401 60 K N -0.677 119.820 120.400 0.163 0.000 2.615 60 K HA 0.599 4.919 4.320 -0.001 0.000 0.291 60 K C -1.623 175.199 176.600 0.370 0.000 1.017 60 K CA -0.925 55.534 56.287 0.287 0.000 0.882 60 K CB 1.386 34.005 32.500 0.199 0.000 1.522 60 K HN 0.202 nan 8.250 nan 0.000 0.412 61 V N 1.612 121.716 119.914 0.317 0.000 2.569 61 V HA 0.356 4.476 4.120 -0.001 0.000 0.301 61 V C -1.345 174.816 176.094 0.111 0.000 1.044 61 V CA -0.840 61.578 62.300 0.197 0.000 0.874 61 V CB 1.499 33.381 31.823 0.099 0.000 1.002 61 V HN 0.695 nan 8.190 nan 0.000 0.424 62 L N 6.852 128.060 121.223 -0.024 0.000 2.275 62 L HA 0.669 5.008 4.340 -0.001 0.000 0.288 62 L C -0.633 176.173 176.870 -0.107 0.000 1.046 62 L CA 0.329 55.109 54.840 -0.100 0.000 0.805 62 L CB 0.950 42.806 42.059 -0.338 0.000 1.193 62 L HN 0.563 nan 8.230 nan 0.000 0.426 63 I N 5.033 125.574 120.570 -0.047 0.000 2.410 63 I HA 0.340 4.510 4.170 -0.001 0.000 0.286 63 I C -0.665 175.433 176.117 -0.031 0.000 1.009 63 I CA -0.418 60.859 61.300 -0.038 0.000 1.111 63 I CB 1.465 39.454 38.000 -0.019 0.000 1.262 63 I HN 0.609 nan 8.210 nan 0.000 0.443 64 E N 5.117 125.295 120.200 -0.036 0.000 2.145 64 E HA 0.504 4.854 4.350 -0.001 0.000 0.262 64 E C -0.019 176.569 176.600 -0.020 0.000 0.883 64 E CA -0.504 55.880 56.400 -0.027 0.000 0.748 64 E CB 2.077 31.758 29.700 -0.032 0.000 1.140 64 E HN 0.716 nan 8.360 nan 0.000 0.417 65 G N 1.434 110.223 108.800 -0.020 0.000 2.491 65 G HA2 0.616 4.575 3.960 -0.001 0.000 0.327 65 G HA3 0.616 4.575 3.960 -0.001 0.000 0.327 65 G C -0.401 174.479 174.900 -0.032 0.000 1.189 65 G CA -0.346 44.741 45.100 -0.022 0.000 0.956 65 G HN 0.483 nan 8.290 nan 0.000 0.491 66 S N -0.919 114.755 115.700 -0.042 0.000 2.672 66 S HA 0.324 4.794 4.470 -0.001 0.000 0.271 66 S C 0.928 175.473 174.600 -0.091 0.000 1.171 66 S CA -0.377 57.781 58.200 -0.070 0.000 0.817 66 S CB 0.958 64.121 63.200 -0.062 0.000 1.150 66 S HN 0.708 nan 8.310 nan 0.000 0.478 67 I N 1.100 121.577 120.570 -0.155 0.000 2.361 67 I HA -0.141 4.029 4.170 -0.001 0.000 0.251 67 I C 1.081 177.135 176.117 -0.105 0.000 1.133 67 I CA 1.993 63.188 61.300 -0.174 0.000 1.413 67 I CB -0.205 37.575 38.000 -0.367 0.000 1.073 67 I HN 0.818 nan 8.210 nan 0.000 0.424 68 N N -0.552 118.101 118.700 -0.079 0.000 2.194 68 N HA 0.104 4.843 4.740 -0.001 0.000 0.231 68 N C -0.603 174.891 175.510 -0.025 0.000 1.247 68 N CA 0.275 53.299 53.050 -0.043 0.000 0.884 68 N CB 0.363 38.855 38.487 0.009 0.000 1.146 68 N HN 0.274 nan 8.380 nan 0.000 0.516 69 S N -1.628 114.065 115.700 -0.012 0.000 2.578 69 S HA 0.683 5.152 4.470 -0.001 0.000 0.272 69 S C -1.452 173.158 174.600 0.017 0.000 1.145 69 S CA -0.746 57.467 58.200 0.022 0.000 0.835 69 S CB 1.667 64.895 63.200 0.046 0.000 1.104 69 S HN -0.052 nan 8.310 nan 0.000 0.458 70 V N 1.020 120.956 119.914 0.037 0.000 2.760 70 V HA 0.682 4.801 4.120 -0.001 0.000 0.309 70 V C -0.409 175.705 176.094 0.032 0.000 1.077 70 V CA -0.701 61.612 62.300 0.021 0.000 0.910 70 V CB 1.973 33.805 31.823 0.015 0.000 1.008 70 V HN 1.008 nan 8.190 nan 0.000 0.424 71 R N 2.774 123.280 120.500 0.010 0.000 2.343 71 R HA 0.766 5.105 4.340 -0.001 0.000 0.320 71 R C -1.684 174.606 176.300 -0.016 0.000 0.956 71 R CA -0.336 55.766 56.100 0.004 0.000 0.836 71 R CB 1.718 32.007 30.300 -0.019 0.000 1.151 71 R HN 0.571 nan 8.270 nan 0.000 0.450 72 V N 3.633 123.561 119.914 0.023 0.000 2.378 72 V HA 0.383 4.503 4.120 -0.001 0.000 0.288 72 V C -0.512 175.581 176.094 -0.001 0.000 1.016 72 V CA -0.619 61.694 62.300 0.022 0.000 0.840 72 V CB 1.647 33.519 31.823 0.080 0.000 0.994 72 V HN 0.787 nan 8.190 nan 0.000 0.431 73 S N 5.880 121.484 115.700 -0.160 0.000 2.472 73 S HA 0.766 5.236 4.470 -0.001 0.000 0.303 73 S C -0.444 174.090 174.600 -0.109 0.000 1.099 73 S CA -0.460 57.577 58.200 -0.272 0.000 1.077 73 S CB 1.477 64.214 63.200 -0.771 0.000 1.031 73 S HN 0.546 nan 8.310 nan 0.000 0.487 74 I N 1.853 122.488 120.570 0.109 0.000 2.509 74 I HA 0.600 4.770 4.170 -0.001 0.000 0.293 74 I C -0.142 176.178 176.117 0.338 0.000 1.020 74 I CA -0.980 60.474 61.300 0.257 0.000 1.088 74 I CB 1.826 39.974 38.000 0.247 0.000 1.267 74 I HN 0.661 nan 8.210 nan 0.000 0.430 75 A N 6.332 129.353 122.820 0.335 0.000 2.280 75 A HA 0.653 4.973 4.320 -0.001 0.000 0.320 75 A C -0.301 177.366 177.584 0.137 0.000 1.366 75 A CA -0.471 51.677 52.037 0.184 0.000 0.938 75 A CB 0.362 19.411 19.000 0.082 0.000 1.157 75 A HN 0.463 nan 8.150 nan 0.000 0.536 76 V N 2.818 122.795 119.914 0.104 0.000 2.834 76 V HA 0.151 4.271 4.120 -0.001 0.000 0.301 76 V C 0.932 177.054 176.094 0.048 0.000 1.066 76 V CA -0.587 61.761 62.300 0.081 0.000 1.052 76 V CB 1.281 33.143 31.823 0.064 0.000 1.021 76 V HN 0.891 nan 8.190 nan 0.000 0.480 77 K N 3.289 123.711 120.400 0.037 0.000 2.416 77 K HA 0.182 4.502 4.320 -0.001 0.000 0.283 77 K C -0.525 176.084 176.600 0.015 0.000 1.037 77 K CA 0.146 56.442 56.287 0.014 0.000 0.995 77 K CB 0.218 32.721 32.500 0.005 0.000 0.938 77 K HN 0.736 nan 8.250 nan 0.000 0.475 78 Q N 3.336 123.142 119.800 0.009 0.000 3.021 78 Q HA 0.211 4.551 4.340 -0.001 0.000 0.234 78 Q C 0.046 176.047 176.000 0.002 0.000 0.930 78 Q CA -0.405 55.406 55.803 0.012 0.000 0.714 78 Q CB 1.789 30.540 28.738 0.022 0.000 1.325 78 Q HN 0.809 nan 8.270 nan 0.000 0.473 79 A N 2.106 124.925 122.820 -0.002 0.000 1.902 79 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 79 A C 0.626 178.206 177.584 -0.007 0.000 1.181 79 A CA 2.057 54.089 52.037 -0.007 0.000 0.623 79 A CB -0.042 18.952 19.000 -0.009 0.000 0.818 79 A HN 0.740 nan 8.150 nan 0.000 0.443 80 D N -3.670 116.728 120.400 -0.004 0.000 2.781 80 D HA 0.326 4.965 4.640 -0.001 0.000 0.295 80 D C 0.431 176.730 176.300 -0.002 0.000 1.143 80 D CA -0.417 53.580 54.000 -0.005 0.000 1.076 80 D CB -0.046 40.750 40.800 -0.007 0.000 1.444 80 D HN 0.045 nan 8.370 nan 0.000 0.567 81 E N -0.795 119.403 120.200 -0.005 0.000 2.058 81 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 81 E C 1.765 178.365 176.600 -0.001 0.000 0.997 81 E CA 0.895 57.292 56.400 -0.005 0.000 0.801 81 E CB -0.151 29.543 29.700 -0.009 0.000 0.746 81 E HN 0.383 nan 8.360 nan 0.000 0.450 82 I N 1.696 122.264 120.570 -0.003 0.000 2.361 82 I HA -0.228 3.941 4.170 -0.001 0.000 0.251 82 I C 1.856 177.976 176.117 0.005 0.000 1.133 82 I CA 1.546 62.845 61.300 -0.002 0.000 1.413 82 I CB -0.044 37.950 38.000 -0.009 0.000 1.073 82 I HN 0.051 nan 8.210 nan 0.000 0.424 83 E N -0.102 120.102 120.200 0.007 0.000 2.152 83 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 83 E C 2.105 178.726 176.600 0.035 0.000 0.983 83 E CA 0.819 57.228 56.400 0.015 0.000 0.818 83 E CB -0.078 29.627 29.700 0.009 0.000 0.758 83 E HN 0.441 nan 8.360 nan 0.000 0.467 84 K N 1.159 121.578 120.400 0.032 0.000 2.026 84 K HA -0.177 4.143 4.320 -0.001 0.000 0.208 84 K C 2.267 178.913 176.600 0.078 0.000 1.048 84 K CA 1.517 57.833 56.287 0.048 0.000 0.929 84 K CB -0.129 32.386 32.500 0.025 0.000 0.713 84 K HN 0.130 nan 8.250 nan 0.000 0.439 85 I N -1.116 119.486 120.570 0.052 0.000 2.353 85 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 85 I C 1.802 177.980 176.117 0.101 0.000 1.119 85 I CA 1.167 62.506 61.300 0.065 0.000 1.417 85 I CB -0.274 37.738 38.000 0.021 0.000 1.078 85 I HN 0.050 nan 8.210 nan 0.000 0.421 86 L N 0.111 121.376 121.223 0.071 0.000 2.056 86 L HA -0.197 4.142 4.340 -0.001 0.000 0.207 86 L C 2.846 179.795 176.870 0.131 0.000 1.078 86 L CA 1.539 56.418 54.840 0.064 0.000 0.749 86 L CB -0.645 41.422 42.059 0.014 0.000 0.901 86 L HN 0.585 nan 8.230 nan 0.000 0.433 87 C N -0.857 118.525 119.300 0.136 0.000 2.446 87 C HA -0.218 4.242 4.460 -0.001 0.000 0.277 87 C C 2.908 177.999 174.990 0.169 0.000 1.275 87 C CA 0.765 59.880 59.018 0.163 0.000 1.727 87 C CB -0.973 26.834 27.740 0.111 0.000 2.010 87 C HN 0.549 nan 8.230 nan 0.000 0.486 88 H N 0.736 119.858 119.070 0.086 0.000 2.353 88 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 88 H C 2.205 177.599 175.328 0.109 0.000 1.090 88 H CA 1.974 58.068 56.048 0.076 0.000 1.327 88 H CB -0.178 29.615 29.762 0.052 0.000 1.383 88 H HN 0.548 nan 8.280 nan 0.000 0.508 89 K N -0.547 120.015 120.400 0.269 0.000 2.057 89 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 89 K C 2.141 178.917 176.600 0.294 0.000 1.050 89 K CA 1.016 57.451 56.287 0.246 0.000 0.935 89 K CB -0.188 32.423 32.500 0.184 0.000 0.715 89 K HN 0.111 nan 8.250 nan 0.000 0.439 90 F N 1.926 121.916 119.950 0.067 0.000 2.113 90 F HA -0.145 4.382 4.527 -0.001 0.000 0.297 90 F C 1.983 177.856 175.800 0.122 0.000 1.103 90 F CA 1.293 59.329 58.000 0.061 0.000 1.248 90 F CB -0.242 38.754 39.000 -0.007 0.000 0.999 90 F HN -0.071 nan 8.300 nan 0.000 0.475 91 M N -0.067 119.554 119.600 0.034 0.000 2.117 91 M HA -0.161 4.319 4.480 -0.001 0.000 0.262 91 M C 2.343 178.605 176.300 -0.063 0.000 1.065 91 M CA 1.458 56.687 55.300 -0.119 0.000 1.114 91 M CB -1.542 30.972 32.600 -0.142 0.000 1.361 91 M HN 0.167 nan 8.290 nan 0.000 0.408 92 R N -0.242 120.243 120.500 -0.025 0.000 2.081 92 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 92 R C 2.254 178.606 176.300 0.087 0.000 1.131 92 R CA 1.447 57.544 56.100 -0.005 0.000 0.960 92 R CB -0.502 29.815 30.300 0.028 0.000 0.856 92 R HN 0.245 nan 8.270 nan 0.000 0.436 93 F N 1.037 121.025 119.950 0.063 0.000 2.091 93 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 93 F C 2.075 177.931 175.800 0.094 0.000 1.103 93 F CA 1.962 60.031 58.000 0.115 0.000 1.228 93 F CB -0.061 39.077 39.000 0.230 0.000 0.984 93 F HN 0.018 nan 8.300 nan 0.000 0.477 94 M N -0.735 119.044 119.600 0.297 0.000 2.200 94 M HA -0.200 4.280 4.480 -0.001 0.000 0.265 94 M C 2.255 178.540 176.300 -0.025 0.000 1.066 94 M CA 1.523 56.933 55.300 0.184 0.000 1.127 94 M CB -0.441 32.238 32.600 0.132 0.000 1.379 94 M HN 0.233 nan 8.290 nan 0.000 0.420 95 M N -0.344 119.198 119.600 -0.097 0.000 2.229 95 M HA -0.182 4.297 4.480 -0.001 0.000 0.264 95 M C 2.320 178.559 176.300 -0.103 0.000 1.063 95 M CA 1.372 56.586 55.300 -0.144 0.000 1.114 95 M CB -0.371 32.141 32.600 -0.148 0.000 1.387 95 M HN 0.353 nan 8.290 nan 0.000 0.420 96 M N 0.061 119.600 119.600 -0.101 0.000 2.374 96 M HA -0.143 4.336 4.480 -0.001 0.000 0.264 96 M C 0.950 177.186 176.300 -0.106 0.000 1.067 96 M CA 1.646 56.881 55.300 -0.108 0.000 1.103 96 M CB 0.073 32.585 32.600 -0.147 0.000 1.402 96 M HN 0.073 nan 8.290 nan 0.000 0.444 97 R N -0.500 119.941 120.500 -0.098 0.000 2.552 97 R HA 0.309 4.649 4.340 -0.001 0.000 0.314 97 R C 1.606 177.930 176.300 0.039 0.000 1.041 97 R CA 0.245 56.323 56.100 -0.037 0.000 1.076 97 R CB 0.051 30.327 30.300 -0.040 0.000 1.290 97 R HN 0.318 nan 8.270 nan 0.000 0.563 98 A N 1.554 124.369 122.820 -0.009 0.000 1.997 98 A HA -0.249 4.070 4.320 -0.001 0.000 0.221 98 A C 1.804 179.425 177.584 0.061 0.000 1.172 98 A CA 1.496 53.523 52.037 -0.016 0.000 0.645 98 A CB -0.147 18.811 19.000 -0.071 0.000 0.813 98 A HN 0.385 nan 8.150 nan 0.000 0.454 99 E N -0.434 119.806 120.200 0.065 0.000 2.153 99 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 99 E C 1.571 178.274 176.600 0.172 0.000 0.988 99 E CA 1.083 57.544 56.400 0.103 0.000 0.811 99 E CB -0.129 29.608 29.700 0.061 0.000 0.746 99 E HN 0.602 nan 8.360 nan 0.000 0.466 100 N N 0.004 118.794 118.700 0.149 0.000 2.333 100 N HA -0.069 4.671 4.740 -0.001 0.000 0.178 100 N C 0.317 175.913 175.510 0.142 0.000 1.018 100 N CA 0.573 53.724 53.050 0.167 0.000 0.882 100 N CB 0.045 38.591 38.487 0.099 0.000 0.984 100 N HN 0.091 nan 8.380 nan 0.000 0.434 101 F N 2.549 122.438 119.950 -0.102 0.000 2.759 101 F HA 0.096 4.623 4.527 -0.001 0.000 0.322 101 F C 0.487 176.082 175.800 -0.342 0.000 1.199 101 F CA -0.981 56.836 58.000 -0.306 0.000 1.272 101 F CB -0.408 38.505 39.000 -0.145 0.000 1.467 101 F HN -0.128 nan 8.300 nan 0.000 0.561 102 F N 0.624 120.683 119.950 0.181 0.000 2.406 102 F HA -0.209 4.317 4.527 -0.000 0.000 0.297 102 F C 1.351 177.137 175.800 -0.024 0.000 1.059 102 F CA 0.814 58.861 58.000 0.078 0.000 1.458 102 F CB -1.450 37.599 39.000 0.081 0.000 1.107 102 F HN 0.275 nan 8.300 nan 0.000 0.582 103 I N -2.361 118.145 120.570 -0.107 0.000 4.018 103 I HA 0.310 4.480 4.170 -0.001 0.000 0.337 103 I C 0.211 176.335 176.117 0.011 0.000 1.327 103 I CA -0.233 61.002 61.300 -0.110 0.000 1.100 103 I CB 0.005 37.889 38.000 -0.194 0.000 1.025 103 I HN -0.001 nan 8.210 nan 0.000 0.396 104 L N 2.358 123.464 121.223 -0.196 0.000 2.334 104 L HA 0.474 4.814 4.340 -0.001 0.000 0.277 104 L C 0.365 177.077 176.870 -0.263 0.000 1.075 104 L CA -0.396 54.169 54.840 -0.459 0.000 0.804 104 L CB 1.243 42.828 42.059 -0.790 0.000 1.174 104 L HN 0.243 nan 8.230 nan 0.000 0.438 105 R N 1.872 122.199 120.500 -0.288 0.000 2.500 105 R HA 0.246 4.586 4.340 -0.001 0.000 0.275 105 R C 0.787 176.978 176.300 -0.181 0.000 1.051 105 R CA -0.498 55.501 56.100 -0.167 0.000 1.088 105 R CB 1.089 31.303 30.300 -0.143 0.000 1.063 105 R HN 0.562 nan 8.270 nan 0.000 0.511 106 R N 1.043 121.476 120.500 -0.113 0.000 2.189 106 R HA -0.021 4.319 4.340 -0.001 0.000 0.218 106 R C 0.098 176.339 176.300 -0.099 0.000 1.074 106 R CA 1.140 57.180 56.100 -0.100 0.000 0.991 106 R CB 0.186 30.450 30.300 -0.060 0.000 0.883 106 R HN 0.340 nan 8.270 nan 0.000 0.457 107 K N 0.141 120.486 120.400 -0.092 0.000 2.464 107 K HA 0.355 4.675 4.320 -0.001 0.000 0.253 107 K C -2.764 173.787 176.600 -0.081 0.000 0.933 107 K CA -2.146 54.096 56.287 -0.075 0.000 0.801 107 K CB 2.491 34.967 32.500 -0.039 0.000 1.271 107 K HN -0.241 nan 8.250 nan 0.000 0.430 108 P HA 0.130 nan 4.420 nan 0.000 0.276 108 P C -0.582 176.724 177.300 0.010 0.000 1.244 108 P CA -0.683 62.391 63.100 -0.044 0.000 0.801 108 P CB 0.612 32.303 31.700 -0.015 0.000 1.006 109 V N 1.493 121.424 119.914 0.027 0.000 2.740 109 V HA -0.032 4.087 4.120 -0.001 0.000 0.303 109 V C 1.020 177.228 176.094 0.190 0.000 1.054 109 V CA -0.005 62.337 62.300 0.070 0.000 1.106 109 V CB -0.122 31.697 31.823 -0.008 0.000 0.957 109 V HN 0.615 nan 8.190 nan 0.000 0.486 110 E N 3.042 123.325 120.200 0.140 0.000 2.558 110 E HA 0.231 4.581 4.350 -0.001 0.000 0.255 110 E C 1.120 177.811 176.600 0.152 0.000 0.968 110 E CA 0.899 57.370 56.400 0.118 0.000 0.939 110 E CB 0.055 29.798 29.700 0.072 0.000 0.921 110 E HN 1.011 nan 8.360 nan 0.000 0.477 111 G N 3.259 112.079 108.800 0.034 0.000 2.201 111 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.212 111 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.212 111 G C -0.703 173.903 174.900 -0.490 0.000 0.994 111 G CA 0.138 45.114 45.100 -0.207 0.000 0.644 111 G HN 0.506 nan 8.290 nan 0.000 0.508 112 Y N 0.003 120.308 120.300 0.009 0.000 2.602 112 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 112 Y C 0.843 176.738 175.900 -0.009 0.000 1.029 112 Y CA -0.870 57.235 58.100 0.008 0.000 1.080 112 Y CB 1.109 39.574 38.460 0.008 0.000 1.284 112 Y HN -0.064 nan 8.280 nan 0.000 0.485 113 D N 0.431 120.918 120.400 0.145 0.000 2.240 113 D HA 0.085 4.724 4.640 -0.001 0.000 0.206 113 D C -0.253 176.040 176.300 -0.011 0.000 0.963 113 D CA 1.485 55.514 54.000 0.048 0.000 0.863 113 D CB 0.938 41.767 40.800 0.049 0.000 0.973 113 D HN 0.317 nan 8.370 nan 0.000 0.501 114 I N -0.387 120.182 120.570 -0.001 0.000 2.841 114 I HA 0.189 4.359 4.170 -0.001 0.000 0.298 114 I C -1.657 174.338 176.117 -0.203 0.000 1.304 114 I CA -0.291 60.921 61.300 -0.147 0.000 1.019 114 I CB 2.409 40.314 38.000 -0.158 0.000 1.282 114 I HN -0.370 nan 8.210 nan 0.000 0.432 115 S N 5.213 120.699 115.700 -0.356 0.000 2.541 115 S HA 0.724 5.193 4.470 -0.001 0.000 0.280 115 S C -1.242 173.064 174.600 -0.491 0.000 1.112 115 S CA -0.355 57.655 58.200 -0.316 0.000 0.925 115 S CB 1.213 64.303 63.200 -0.182 0.000 1.067 115 S HN 0.365 nan 8.310 nan 0.000 0.479 116 F N 1.682 121.519 119.950 -0.188 0.000 2.507 116 F HA 0.701 5.227 4.527 -0.001 0.000 0.327 116 F C -0.350 175.382 175.800 -0.112 0.000 1.068 116 F CA -0.932 56.953 58.000 -0.192 0.000 0.965 116 F CB 1.377 40.264 39.000 -0.189 0.000 1.192 116 F HN 0.309 nan 8.300 nan 0.000 0.476 117 L N 4.577 125.879 121.223 0.131 0.000 2.427 117 L HA 0.569 4.909 4.340 -0.001 0.000 0.264 117 L C -1.327 175.654 176.870 0.185 0.000 0.989 117 L CA -0.230 54.681 54.840 0.117 0.000 0.865 117 L CB 0.646 42.758 42.059 0.089 0.000 1.209 117 L HN 0.443 nan 8.230 nan 0.000 0.430 118 I N 4.135 124.811 120.570 0.177 0.000 2.336 118 I HA 0.475 4.645 4.170 -0.001 0.000 0.292 118 I C 0.519 176.814 176.117 0.297 0.000 0.991 118 I CA -0.354 61.113 61.300 0.278 0.000 1.227 118 I CB 1.847 39.917 38.000 0.117 0.000 1.366 118 I HN 0.683 nan 8.210 nan 0.000 0.466 119 T N 1.203 116.015 114.554 0.429 0.000 2.938 119 T HA 0.209 4.559 4.350 -0.001 0.000 0.285 119 T C 1.152 175.839 174.700 -0.020 0.000 1.028 119 T CA -0.874 61.288 62.100 0.102 0.000 1.005 119 T CB 1.343 70.244 68.868 0.056 0.000 1.157 119 T HN 0.668 nan 8.240 nan 0.000 0.550 120 N N 0.409 119.007 118.700 -0.170 0.000 2.272 120 N HA -0.140 4.599 4.740 -0.001 0.000 0.185 120 N C 1.362 176.661 175.510 -0.352 0.000 1.014 120 N CA 1.281 54.163 53.050 -0.280 0.000 0.870 120 N CB -0.654 37.589 38.487 -0.406 0.000 0.975 120 N HN 0.662 nan 8.380 nan 0.000 0.433 121 F N 0.911 120.764 119.950 -0.161 0.000 2.293 121 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 121 F C 2.233 177.926 175.800 -0.178 0.000 1.086 121 F CA 0.969 58.847 58.000 -0.202 0.000 1.375 121 F CB -0.347 38.485 39.000 -0.281 0.000 1.045 121 F HN 0.155 nan 8.300 nan 0.000 0.516 122 H N -1.092 118.049 119.070 0.118 0.000 2.343 122 H HA -0.092 4.463 4.556 -0.001 0.000 0.303 122 H C 2.346 177.682 175.328 0.013 0.000 1.068 122 H CA 1.617 57.706 56.048 0.068 0.000 1.359 122 H CB -0.345 29.482 29.762 0.108 0.000 1.402 122 H HN 0.173 nan 8.280 nan 0.000 0.515 123 T N -1.092 113.528 114.554 0.110 0.000 3.051 123 T HA -0.063 4.287 4.350 -0.001 0.000 0.269 123 T C 1.565 176.259 174.700 -0.010 0.000 1.127 123 T CA 0.991 63.117 62.100 0.042 0.000 1.107 123 T CB 0.076 68.957 68.868 0.022 0.000 0.898 123 T HN 0.414 nan 8.240 nan 0.000 0.517 124 E N 1.066 121.249 120.200 -0.029 0.000 2.140 124 E HA -0.008 4.342 4.350 -0.001 0.000 0.191 124 E C 2.295 178.854 176.600 -0.068 0.000 0.973 124 E CA 0.588 56.956 56.400 -0.052 0.000 0.829 124 E CB 0.135 29.801 29.700 -0.057 0.000 0.781 124 E HN 0.670 nan 8.360 nan 0.000 0.466 125 Q N -0.405 119.364 119.800 -0.052 0.000 2.319 125 Q HA 0.215 4.555 4.340 -0.001 0.000 0.202 125 Q C 0.350 176.265 176.000 -0.140 0.000 0.896 125 Q CA 0.324 56.072 55.803 -0.093 0.000 0.942 125 Q CB 0.818 29.514 28.738 -0.070 0.000 1.083 125 Q HN 0.205 nan 8.270 nan 0.000 0.510 126 M N 0.371 119.897 119.600 -0.124 0.000 2.446 126 M HA 0.346 4.826 4.480 -0.001 0.000 0.294 126 M C -1.439 174.778 176.300 -0.138 0.000 1.158 126 M CA -0.880 54.335 55.300 -0.142 0.000 0.899 126 M CB 2.401 34.996 32.600 -0.008 0.000 1.687 126 M HN -0.075 nan 8.290 nan 0.000 0.455 127 Y N 2.500 122.812 120.300 0.021 0.000 2.677 127 Y HA -0.052 4.498 4.550 -0.000 0.000 0.335 127 Y C 1.551 177.462 175.900 0.019 0.000 1.162 127 Y CA 0.126 58.262 58.100 0.061 0.000 1.483 127 Y CB 0.297 38.790 38.460 0.056 0.000 1.209 127 Y HN 0.624 nan 8.280 nan 0.000 0.528 128 K N 2.396 122.923 120.400 0.213 0.000 2.211 128 K HA -0.257 4.063 4.320 -0.001 0.000 0.204 128 K C 1.457 178.139 176.600 0.137 0.000 1.047 128 K CA 2.017 58.385 56.287 0.135 0.000 0.935 128 K CB -0.346 32.223 32.500 0.114 0.000 0.728 128 K HN 0.847 nan 8.250 nan 0.000 0.452 129 H N 0.504 119.636 119.070 0.103 0.000 2.502 129 H HA 0.140 4.696 4.556 -0.001 0.000 0.283 129 H C 1.174 176.544 175.328 0.071 0.000 1.015 129 H CA 0.609 56.696 56.048 0.065 0.000 1.298 129 H CB 0.061 29.848 29.762 0.041 0.000 1.411 129 H HN 0.113 nan 8.280 nan 0.000 0.556 130 K N 0.668 120.777 120.400 -0.485 0.000 2.305 130 K HA 0.118 4.437 4.320 -0.001 0.000 0.199 130 K C 2.398 178.963 176.600 -0.057 0.000 1.047 130 K CA 0.076 56.175 56.287 -0.313 0.000 0.976 130 K CB 0.288 32.628 32.500 -0.268 0.000 0.765 130 K HN 0.321 nan 8.250 nan 0.000 0.474 131 L N 0.471 121.679 121.223 -0.025 0.000 2.109 131 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 131 L C 2.271 179.162 176.870 0.035 0.000 1.086 131 L CA 0.612 55.457 54.840 0.009 0.000 0.760 131 L CB -0.315 41.737 42.059 -0.012 0.000 0.910 131 L HN -0.137 nan 8.230 nan 0.000 0.437 132 V N -0.371 119.554 119.914 0.018 0.000 2.343 132 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 132 V C 2.078 178.186 176.094 0.023 0.000 1.051 132 V CA 1.788 64.095 62.300 0.011 0.000 1.036 132 V CB -0.465 31.376 31.823 0.030 0.000 0.654 132 V HN 0.407 nan 8.190 nan 0.000 0.451 133 D N -0.510 119.910 120.400 0.033 0.000 2.117 133 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 133 D C 1.870 178.220 176.300 0.083 0.000 0.987 133 D CA 1.276 55.301 54.000 0.042 0.000 0.829 133 D CB -0.281 40.526 40.800 0.012 0.000 0.961 133 D HN 0.447 nan 8.370 nan 0.000 0.460 134 F N 1.106 121.039 119.950 -0.028 0.000 2.102 134 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 134 F C 2.170 178.003 175.800 0.055 0.000 1.105 134 F CA 1.050 59.062 58.000 0.021 0.000 1.239 134 F CB -0.260 38.708 39.000 -0.054 0.000 0.991 134 F HN -0.200 nan 8.300 nan 0.000 0.474 135 V N 0.712 120.591 119.914 -0.059 0.000 2.343 135 V HA -0.315 3.805 4.120 -0.001 0.000 0.247 135 V C 2.456 178.510 176.094 -0.067 0.000 1.051 135 V CA 1.556 63.735 62.300 -0.202 0.000 1.036 135 V CB -0.672 31.009 31.823 -0.237 0.000 0.654 135 V HN 0.323 nan 8.190 nan 0.000 0.451 136 I N 0.168 120.715 120.570 -0.038 0.000 2.202 136 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 136 I C 2.455 178.567 176.117 -0.007 0.000 1.091 136 I CA 2.198 63.486 61.300 -0.019 0.000 1.368 136 I CB -1.500 36.494 38.000 -0.010 0.000 1.058 136 I HN 0.474 nan 8.210 nan 0.000 0.410 137 H N 0.791 119.799 119.070 -0.105 0.000 2.352 137 H HA -0.269 4.287 4.556 -0.001 0.000 0.299 137 H C 2.151 177.396 175.328 -0.138 0.000 1.097 137 H CA 2.008 57.985 56.048 -0.118 0.000 1.311 137 H CB -0.476 29.203 29.762 -0.139 0.000 1.377 137 H HN 0.207 nan 8.280 nan 0.000 0.504 138 F N 0.405 120.095 119.950 -0.434 0.000 2.102 138 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 138 F C 2.336 178.025 175.800 -0.184 0.000 1.105 138 F CA 1.802 59.574 58.000 -0.379 0.000 1.239 138 F CB -0.315 38.473 39.000 -0.353 0.000 0.991 138 F HN 0.198 nan 8.300 nan 0.000 0.474 139 M N -0.045 119.559 119.600 0.006 0.000 2.117 139 M HA -0.223 4.256 4.480 -0.001 0.000 0.262 139 M C 2.074 178.308 176.300 -0.109 0.000 1.065 139 M CA 1.965 57.255 55.300 -0.016 0.000 1.114 139 M CB -0.543 32.097 32.600 0.066 0.000 1.361 139 M HN 0.196 nan 8.290 nan 0.000 0.408 140 E N -0.162 119.958 120.200 -0.132 0.000 2.047 140 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 140 E C 2.030 178.517 176.600 -0.187 0.000 0.987 140 E CA 0.861 57.186 56.400 -0.125 0.000 0.799 140 E CB 0.012 29.647 29.700 -0.108 0.000 0.752 140 E HN 0.409 nan 8.360 nan 0.000 0.449 141 E N 0.724 120.728 120.200 -0.325 0.000 2.152 141 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 141 E C 2.319 178.790 176.600 -0.215 0.000 0.983 141 E CA 0.659 56.878 56.400 -0.302 0.000 0.818 141 E CB -0.182 29.247 29.700 -0.452 0.000 0.758 141 E HN 0.490 nan 8.360 nan 0.000 0.467 142 I N -0.791 119.593 120.570 -0.310 0.000 2.394 142 I HA -0.159 4.011 4.170 -0.001 0.000 0.251 142 I C 1.530 177.618 176.117 -0.048 0.000 1.136 142 I CA 1.321 62.523 61.300 -0.163 0.000 1.425 142 I CB -0.216 37.533 38.000 -0.418 0.000 1.079 142 I HN -0.240 nan 8.210 nan 0.000 0.425 143 D N 2.086 122.436 120.400 -0.083 0.000 2.097 143 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 143 D C 2.223 178.499 176.300 -0.041 0.000 0.984 143 D CA 1.399 55.376 54.000 -0.039 0.000 0.826 143 D CB -0.113 40.669 40.800 -0.030 0.000 0.973 143 D HN 0.432 nan 8.370 nan 0.000 0.460 144 K N 0.249 120.613 120.400 -0.059 0.000 2.097 144 K HA -0.153 4.167 4.320 -0.001 0.000 0.206 144 K C 1.975 178.536 176.600 -0.066 0.000 1.049 144 K CA 0.931 57.184 56.287 -0.057 0.000 0.933 144 K CB 0.031 32.494 32.500 -0.062 0.000 0.717 144 K HN -0.019 nan 8.250 nan 0.000 0.442 145 E N 1.517 121.672 120.200 -0.074 0.000 2.106 145 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 145 E C 1.689 178.203 176.600 -0.145 0.000 0.984 145 E CA 1.037 57.361 56.400 -0.126 0.000 0.806 145 E CB -0.125 29.481 29.700 -0.156 0.000 0.750 145 E HN 0.236 nan 8.360 nan 0.000 0.458 146 I N 0.055 120.579 120.570 -0.077 0.000 2.315 146 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 146 I C 2.152 178.234 176.117 -0.057 0.000 1.117 146 I CA 1.042 62.308 61.300 -0.057 0.000 1.404 146 I CB -0.155 37.850 38.000 0.010 0.000 1.071 146 I HN 0.058 nan 8.210 nan 0.000 0.419 147 S N 0.189 115.859 115.700 -0.050 0.000 2.368 147 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 147 S C 1.896 176.464 174.600 -0.053 0.000 1.029 147 S CA 1.005 59.179 58.200 -0.043 0.000 0.988 147 S CB -0.161 63.019 63.200 -0.035 0.000 0.838 147 S HN 0.388 nan 8.310 nan 0.000 0.462 148 E N 1.339 121.498 120.200 -0.069 0.000 2.110 148 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 148 E C 1.996 178.545 176.600 -0.085 0.000 0.988 148 E CA 0.871 57.227 56.400 -0.073 0.000 0.804 148 E CB -0.375 29.275 29.700 -0.084 0.000 0.745 148 E HN 0.546 nan 8.360 nan 0.000 0.458 149 M N 0.389 119.922 119.600 -0.111 0.000 2.117 149 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 149 M C 2.404 178.657 176.300 -0.077 0.000 1.065 149 M CA 1.343 56.572 55.300 -0.118 0.000 1.114 149 M CB -0.280 32.225 32.600 -0.158 0.000 1.361 149 M HN -0.049 nan 8.290 nan 0.000 0.408 150 K N 1.125 121.488 120.400 -0.062 0.000 2.032 150 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 150 K C 1.796 178.373 176.600 -0.038 0.000 1.048 150 K CA 1.331 57.592 56.287 -0.042 0.000 0.927 150 K CB -0.150 32.330 32.500 -0.033 0.000 0.712 150 K HN 0.284 nan 8.250 nan 0.000 0.441 151 L N 0.466 121.666 121.223 -0.039 0.000 2.046 151 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 151 L C 2.514 179.364 176.870 -0.034 0.000 1.077 151 L CA 1.165 55.985 54.840 -0.033 0.000 0.747 151 L CB -0.422 41.617 42.059 -0.033 0.000 0.896 151 L HN 0.202 nan 8.230 nan 0.000 0.432 152 S N -0.352 115.322 115.700 -0.044 0.000 2.353 152 S HA -0.175 4.294 4.470 -0.001 0.000 0.222 152 S C 2.047 176.626 174.600 -0.036 0.000 1.035 152 S CA 1.451 59.625 58.200 -0.043 0.000 1.025 152 S CB -0.319 62.846 63.200 -0.059 0.000 0.902 152 S HN 0.159 nan 8.310 nan 0.000 0.440 153 V N 2.423 122.314 119.914 -0.039 0.000 2.287 153 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 153 V C 1.985 178.065 176.094 -0.023 0.000 1.053 153 V CA 2.098 64.379 62.300 -0.031 0.000 1.027 153 V CB -1.077 30.727 31.823 -0.031 0.000 0.646 153 V HN 0.430 nan 8.190 nan 0.000 0.447 154 N N 0.137 118.823 118.700 -0.022 0.000 2.120 154 N HA -0.129 4.611 4.740 -0.001 0.000 0.188 154 N C 1.855 177.357 175.510 -0.013 0.000 1.024 154 N CA 1.487 54.527 53.050 -0.016 0.000 0.852 154 N CB -0.431 38.046 38.487 -0.016 0.000 1.003 154 N HN 0.493 nan 8.380 nan 0.000 0.424 155 A N 1.652 124.462 122.820 -0.015 0.000 1.877 155 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 155 A C 2.082 179.662 177.584 -0.008 0.000 1.186 155 A CA 1.703 53.733 52.037 -0.012 0.000 0.620 155 A CB -0.594 18.397 19.000 -0.015 0.000 0.822 155 A HN 0.453 nan 8.150 nan 0.000 0.443 156 R N -0.494 119.999 120.500 -0.012 0.000 2.148 156 R HA 0.132 4.472 4.340 -0.001 0.000 0.227 156 R C 2.088 178.386 176.300 -0.004 0.000 1.103 156 R CA 1.342 57.437 56.100 -0.008 0.000 0.983 156 R CB -0.576 29.716 30.300 -0.013 0.000 0.874 156 R HN 0.304 nan 8.270 nan 0.000 0.451 157 A N 1.959 124.774 122.820 -0.007 0.000 1.902 157 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 157 A C 2.322 179.909 177.584 0.005 0.000 1.181 157 A CA 1.426 53.461 52.037 -0.005 0.000 0.623 157 A CB -0.576 18.419 19.000 -0.009 0.000 0.818 157 A HN 0.445 nan 8.150 nan 0.000 0.443 158 R N -0.276 120.228 120.500 0.006 0.000 2.081 158 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 158 R C 1.850 178.164 176.300 0.024 0.000 1.131 158 R CA 1.664 57.772 56.100 0.014 0.000 0.960 158 R CB -0.372 29.934 30.300 0.009 0.000 0.856 158 R HN 0.550 nan 8.270 nan 0.000 0.436 159 I N 0.101 120.683 120.570 0.020 0.000 2.394 159 I HA -0.208 3.962 4.170 -0.001 0.000 0.251 159 I C 2.066 178.207 176.117 0.040 0.000 1.136 159 I CA 0.692 62.008 61.300 0.026 0.000 1.425 159 I CB -0.014 37.996 38.000 0.017 0.000 1.079 159 I HN 0.051 nan 8.210 nan 0.000 0.425 160 V N 0.915 120.850 119.914 0.034 0.000 2.453 160 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 160 V C 2.656 178.795 176.094 0.076 0.000 1.048 160 V CA 1.889 64.215 62.300 0.043 0.000 1.049 160 V CB -0.675 31.156 31.823 0.013 0.000 0.672 160 V HN 0.467 nan 8.190 nan 0.000 0.457 161 A N -0.506 122.353 122.820 0.065 0.000 1.929 161 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 161 A C 2.154 179.823 177.584 0.142 0.000 1.176 161 A CA 1.564 53.658 52.037 0.096 0.000 0.628 161 A CB -0.366 18.669 19.000 0.058 0.000 0.816 161 A HN 0.596 nan 8.150 nan 0.000 0.444 162 E N -0.740 119.519 120.200 0.099 0.000 2.106 162 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 162 E C 2.021 178.684 176.600 0.105 0.000 0.984 162 E CA 1.192 57.647 56.400 0.091 0.000 0.806 162 E CB -0.071 29.663 29.700 0.056 0.000 0.750 162 E HN 0.672 nan 8.360 nan 0.000 0.458 163 E N 0.484 120.748 120.200 0.108 0.000 2.077 163 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 163 E C 1.587 178.266 176.600 0.131 0.000 0.989 163 E CA 0.962 57.420 56.400 0.097 0.000 0.800 163 E CB -0.202 29.551 29.700 0.088 0.000 0.746 163 E HN 0.187 nan 8.360 nan 0.000 0.452 164 F N -0.187 119.789 119.950 0.043 0.000 2.074 164 F HA -0.086 4.441 4.527 -0.001 0.000 0.293 164 F C 1.818 177.714 175.800 0.159 0.000 1.116 164 F CA 0.907 58.945 58.000 0.063 0.000 1.212 164 F CB -0.398 38.658 39.000 0.093 0.000 0.998 164 F HN 0.088 nan 8.300 nan 0.000 0.471 165 L N 1.240 122.662 121.223 0.331 0.000 2.079 165 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 165 L C 2.412 179.407 176.870 0.208 0.000 1.081 165 L CA 2.190 57.213 54.840 0.305 0.000 0.752 165 L CB -1.352 40.831 42.059 0.206 0.000 0.896 165 L HN 0.315 nan 8.230 nan 0.000 0.433 166 K N -1.692 118.772 120.400 0.108 0.000 2.362 166 K HA -0.098 4.221 4.320 -0.001 0.000 0.200 166 K C 1.473 178.079 176.600 0.011 0.000 1.046 166 K CA 1.233 57.554 56.287 0.057 0.000 0.952 166 K CB -0.249 32.272 32.500 0.036 0.000 0.753 166 K HN 0.276 nan 8.250 nan 0.000 0.466 167 N N -0.085 118.574 118.700 -0.069 0.000 2.412 167 N HA 0.056 4.795 4.740 -0.001 0.000 0.184 167 N C -0.246 175.115 175.510 -0.249 0.000 1.101 167 N CA 0.219 53.157 53.050 -0.187 0.000 0.881 167 N CB 0.079 38.388 38.487 -0.297 0.000 0.969 167 N HN 0.072 nan 8.380 nan 0.000 0.459 168 F N 0.000 119.853 119.950 -0.162 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 57.919 58.000 -0.136 0.000 1.383 168 F CB 0.000 38.925 39.000 -0.125 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574