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 2ein_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVVKSEDYAL PSYVDRRDYP LPDVAHVKNL SASQKALKEK EKASWSSLSI DATA SEQUENCE DEKVELYRLK FKESFAEMNR STNEWKTVVG AAMFFIGFTA LLLIWEKHYV DATA SEQUENCE YGPIPHTFEE EWVAKQTKRM LDMKVAPIQG FSAKWDYDKN EWKK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.609 174.600 0.016 0.000 1.055 4 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 4 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 5 V N 4.507 124.422 119.914 0.001 0.000 2.372 5 V HA 0.388 4.508 4.120 -0.000 0.000 0.261 5 V C -0.074 176.036 176.094 0.026 0.000 1.055 5 V CA -0.147 62.165 62.300 0.019 0.000 0.930 5 V CB 0.684 32.511 31.823 0.007 0.000 1.031 5 V HN 0.344 nan 8.190 nan 0.000 0.479 6 V N 5.971 125.911 119.914 0.044 0.000 2.834 6 V HA 0.413 4.533 4.120 -0.000 0.000 0.301 6 V C 0.254 176.370 176.094 0.038 0.000 1.066 6 V CA -0.693 61.635 62.300 0.047 0.000 1.052 6 V CB 1.147 33.011 31.823 0.068 0.000 1.021 6 V HN 0.774 nan 8.190 nan 0.000 0.480 7 K N 1.326 121.747 120.400 0.036 0.000 2.426 7 K HA 0.425 4.745 4.320 -0.000 0.000 0.251 7 K C 0.870 177.501 176.600 0.052 0.000 0.941 7 K CA -0.627 55.680 56.287 0.034 0.000 0.808 7 K CB 2.083 34.593 32.500 0.018 0.000 1.265 7 K HN 0.584 nan 8.250 nan 0.000 0.432 8 S N 1.376 117.114 115.700 0.064 0.000 2.374 8 S HA -0.197 4.273 4.470 -0.000 0.000 0.227 8 S C 1.384 176.094 174.600 0.184 0.000 1.037 8 S CA 1.669 59.935 58.200 0.111 0.000 1.024 8 S CB -0.174 63.079 63.200 0.089 0.000 0.861 8 S HN 0.734 nan 8.310 nan 0.000 0.456 9 E N 1.257 121.507 120.200 0.084 0.000 2.482 9 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 9 E C -0.114 176.335 176.600 -0.252 0.000 1.047 9 E CA 0.603 56.988 56.400 -0.026 0.000 0.869 9 E CB -0.328 29.352 29.700 -0.033 0.000 0.836 9 E HN 0.385 nan 8.360 nan 0.000 0.520 10 D N 0.937 121.271 120.400 -0.109 0.000 2.336 10 D HA 0.001 4.641 4.640 -0.000 0.000 0.228 10 D C 1.201 177.458 176.300 -0.073 0.000 1.120 10 D CA -0.098 53.829 54.000 -0.123 0.000 0.839 10 D CB -0.359 40.421 40.800 -0.034 0.000 0.932 10 D HN 0.401 nan 8.370 nan 0.000 0.509 11 Y N 0.144 120.449 120.300 0.010 0.000 2.274 11 Y HA -0.016 4.534 4.550 -0.000 0.000 0.290 11 Y C 2.147 178.051 175.900 0.006 0.000 1.145 11 Y CA 0.828 58.932 58.100 0.007 0.000 1.203 11 Y CB -0.867 37.594 38.460 0.002 0.000 0.984 11 Y HN -0.035 nan 8.280 nan 0.000 0.533 12 A N 1.523 124.170 122.820 -0.288 0.000 1.969 12 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 12 A C 1.127 178.682 177.584 -0.048 0.000 1.169 12 A CA 0.505 52.465 52.037 -0.129 0.000 0.635 12 A CB -0.925 17.879 19.000 -0.327 0.000 0.810 12 A HN 0.414 nan 8.150 nan 0.000 0.445 13 L N 0.275 121.456 121.223 -0.069 0.000 2.395 13 L HA 0.309 4.649 4.340 -0.000 0.000 0.269 13 L C -2.264 174.617 176.870 0.019 0.000 1.133 13 L CA -2.118 52.708 54.840 -0.023 0.000 0.812 13 L CB 0.318 42.357 42.059 -0.034 0.000 1.125 13 L HN -0.002 nan 8.230 nan 0.000 0.452 14 P HA 0.019 nan 4.420 nan 0.000 0.264 14 P C -0.864 176.480 177.300 0.073 0.000 1.183 14 P CA 0.085 63.219 63.100 0.056 0.000 0.763 14 P CB 0.636 32.375 31.700 0.064 0.000 0.807 15 S N 2.083 117.834 115.700 0.085 0.000 2.715 15 S HA 0.542 5.012 4.470 -0.000 0.000 0.307 15 S C -1.157 173.542 174.600 0.164 0.000 1.119 15 S CA -0.768 57.501 58.200 0.115 0.000 0.937 15 S CB 0.819 64.072 63.200 0.088 0.000 1.150 15 S HN 0.344 nan 8.310 nan 0.000 0.521 16 Y N 1.101 121.447 120.300 0.077 0.000 2.310 16 Y HA 0.600 5.150 4.550 -0.000 0.000 0.326 16 Y C -0.433 175.514 175.900 0.078 0.000 1.151 16 Y CA -0.468 57.691 58.100 0.099 0.000 1.195 16 Y CB 1.147 39.675 38.460 0.114 0.000 1.210 16 Y HN 0.823 nan 8.280 nan 0.000 0.483 17 V N 2.148 121.620 119.914 -0.737 0.000 2.969 17 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 17 V C -1.619 174.112 176.094 -0.605 0.000 1.192 17 V CA -1.048 60.951 62.300 -0.501 0.000 0.962 17 V CB 2.166 33.850 31.823 -0.233 0.000 1.045 17 V HN 0.710 nan 8.190 nan 0.000 0.428 18 D N 3.662 123.838 120.400 -0.374 0.000 2.373 18 D HA 0.562 5.202 4.640 -0.000 0.000 0.227 18 D C -0.386 175.779 176.300 -0.226 0.000 1.091 18 D CA -0.095 53.740 54.000 -0.275 0.000 0.840 18 D CB 1.447 42.148 40.800 -0.165 0.000 1.060 18 D HN 0.558 nan 8.370 nan 0.000 0.502 19 R N 1.831 122.196 120.500 -0.225 0.000 2.564 19 R HA 0.255 4.595 4.340 -0.000 0.000 0.284 19 R C 0.961 177.109 176.300 -0.254 0.000 1.031 19 R CA -0.631 55.357 56.100 -0.187 0.000 0.904 19 R CB 2.121 32.377 30.300 -0.074 0.000 1.199 19 R HN 0.230 nan 8.270 nan 0.000 0.443 20 R N 0.570 120.889 120.500 -0.302 0.000 2.159 20 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 20 R C 0.698 177.000 176.300 0.004 0.000 1.131 20 R CA 1.753 57.678 56.100 -0.292 0.000 0.982 20 R CB -0.037 30.176 30.300 -0.146 0.000 0.868 20 R HN 0.574 nan 8.270 nan 0.000 0.453 21 D N -1.506 118.906 120.400 0.021 0.000 2.349 21 D HA -0.094 4.546 4.640 -0.000 0.000 0.214 21 D C -0.232 176.170 176.300 0.171 0.000 1.063 21 D CA 0.057 54.111 54.000 0.089 0.000 0.847 21 D CB 0.057 40.895 40.800 0.062 0.000 0.933 21 D HN 0.203 nan 8.370 nan 0.000 0.513 22 Y N 1.490 121.775 120.300 -0.026 0.000 2.535 22 Y HA 0.267 4.817 4.550 -0.000 0.000 0.351 22 Y C -1.903 173.993 175.900 -0.006 0.000 1.050 22 Y CA -2.134 55.956 58.100 -0.017 0.000 1.168 22 Y CB 1.384 39.813 38.460 -0.051 0.000 1.116 22 Y HN -0.216 nan 8.280 nan 0.000 0.654 23 P HA -0.138 nan 4.420 nan 0.000 0.216 23 P C -0.069 177.236 177.300 0.007 0.000 1.150 23 P CA 1.300 64.447 63.100 0.078 0.000 0.837 23 P CB 0.794 32.593 31.700 0.166 0.000 0.786 24 L N 0.896 122.067 121.223 -0.086 0.000 2.335 24 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 24 L C -2.272 174.536 176.870 -0.104 0.000 1.037 24 L CA -2.266 52.590 54.840 0.026 0.000 0.895 24 L CB 0.820 42.887 42.059 0.014 0.000 1.266 24 L HN -0.166 nan 8.230 nan 0.000 0.439 25 P HA 0.012 nan 4.420 nan 0.000 0.271 25 P C 0.177 177.590 177.300 0.188 0.000 1.238 25 P CA -0.220 62.991 63.100 0.186 0.000 0.794 25 P CB 0.879 32.708 31.700 0.215 0.000 0.959 26 D N -1.066 119.495 120.400 0.269 0.000 2.178 26 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 26 D C 0.814 177.203 176.300 0.149 0.000 0.980 26 D CA 1.174 55.290 54.000 0.193 0.000 0.842 26 D CB -0.119 40.796 40.800 0.192 0.000 0.948 26 D HN 0.239 nan 8.370 nan 0.000 0.472 27 V N -3.688 116.344 119.914 0.196 0.000 3.158 27 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 27 V C -0.748 175.439 176.094 0.155 0.000 1.181 27 V CA -1.213 61.172 62.300 0.142 0.000 1.054 27 V CB 1.669 33.566 31.823 0.122 0.000 1.085 27 V HN -0.062 nan 8.190 nan 0.000 0.446 28 A N -0.213 122.614 122.820 0.012 0.000 2.316 28 A HA 0.586 4.906 4.320 -0.000 0.000 0.284 28 A C 0.768 178.226 177.584 -0.211 0.000 1.115 28 A CA 0.232 52.197 52.037 -0.119 0.000 0.812 28 A CB 0.178 19.078 19.000 -0.166 0.000 1.064 28 A HN 1.409 nan 8.150 nan 0.000 0.489 29 H N 1.424 120.160 119.070 -0.557 0.000 2.352 29 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 29 H C 0.121 175.260 175.328 -0.316 0.000 1.097 29 H CA 2.305 57.949 56.048 -0.673 0.000 1.311 29 H CB -0.052 29.277 29.762 -0.721 0.000 1.377 29 H HN 0.238 nan 8.280 nan 0.000 0.504 30 V N 2.246 121.904 119.914 -0.426 0.000 2.407 30 V HA 0.201 4.321 4.120 -0.000 0.000 0.291 30 V C 0.719 176.687 176.094 -0.210 0.000 1.018 30 V CA -0.285 61.797 62.300 -0.364 0.000 0.842 30 V CB 1.655 33.270 31.823 -0.347 0.000 0.996 30 V HN 0.495 nan 8.190 nan 0.000 0.426 31 K N 2.913 123.221 120.400 -0.153 0.000 2.276 31 K HA 0.185 4.505 4.320 -0.000 0.000 0.198 31 K C 0.491 177.040 176.600 -0.086 0.000 1.052 31 K CA 0.443 56.668 56.287 -0.103 0.000 0.984 31 K CB 0.250 32.708 32.500 -0.070 0.000 0.836 31 K HN 0.564 nan 8.250 nan 0.000 0.490 32 N N 1.763 120.410 118.700 -0.089 0.000 2.415 32 N HA 0.203 4.943 4.740 -0.000 0.000 0.246 32 N C -1.158 174.307 175.510 -0.074 0.000 1.078 32 N CA -0.415 52.593 53.050 -0.070 0.000 0.942 32 N CB 0.701 39.151 38.487 -0.061 0.000 1.140 32 N HN 0.096 nan 8.380 nan 0.000 0.501 33 L N 1.483 122.669 121.223 -0.062 0.000 2.357 33 L HA 0.368 4.708 4.340 -0.000 0.000 0.273 33 L C 1.029 177.874 176.870 -0.042 0.000 1.080 33 L CA -0.637 54.169 54.840 -0.056 0.000 0.803 33 L CB 1.228 43.257 42.059 -0.050 0.000 1.174 33 L HN 0.493 nan 8.230 nan 0.000 0.443 34 S N 1.263 116.940 115.700 -0.039 0.000 2.686 34 S HA 0.467 4.937 4.470 -0.000 0.000 0.270 34 S C 1.078 175.664 174.600 -0.023 0.000 1.194 34 S CA -0.095 58.088 58.200 -0.029 0.000 0.990 34 S CB 1.472 64.656 63.200 -0.027 0.000 1.029 34 S HN 0.684 nan 8.310 nan 0.000 0.560 35 A N 1.527 124.336 122.820 -0.017 0.000 1.873 35 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 35 A C 2.518 180.095 177.584 -0.011 0.000 1.193 35 A CA 2.620 54.650 52.037 -0.013 0.000 0.629 35 A CB -1.923 17.071 19.000 -0.010 0.000 0.826 35 A HN 1.455 nan 8.150 nan 0.000 0.447 36 S N -0.728 114.966 115.700 -0.011 0.000 2.419 36 S HA -0.225 4.245 4.470 -0.000 0.000 0.233 36 S C 1.925 176.520 174.600 -0.010 0.000 1.016 36 S CA 1.482 59.677 58.200 -0.008 0.000 0.974 36 S CB -0.445 62.751 63.200 -0.007 0.000 0.786 36 S HN 0.690 nan 8.310 nan 0.000 0.492 37 Q N 1.148 120.938 119.800 -0.017 0.000 2.062 37 Q HA 0.065 4.405 4.340 -0.000 0.000 0.196 37 Q C 2.298 178.286 176.000 -0.020 0.000 0.967 37 Q CA 1.176 56.966 55.803 -0.022 0.000 0.832 37 Q CB -0.169 28.548 28.738 -0.035 0.000 0.899 37 Q HN 0.573 nan 8.270 nan 0.000 0.442 38 K N 0.572 120.961 120.400 -0.019 0.000 2.113 38 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 38 K C 2.083 178.680 176.600 -0.006 0.000 1.047 38 K CA 1.238 57.516 56.287 -0.015 0.000 0.928 38 K CB -0.222 32.270 32.500 -0.014 0.000 0.716 38 K HN 0.153 nan 8.250 nan 0.000 0.446 39 A N 1.456 124.274 122.820 -0.004 0.000 1.902 39 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 39 A C 2.097 179.687 177.584 0.010 0.000 1.181 39 A CA 1.171 53.210 52.037 0.003 0.000 0.623 39 A CB -0.504 18.498 19.000 0.003 0.000 0.818 39 A HN 0.237 nan 8.150 nan 0.000 0.443 40 L N -0.280 120.946 121.223 0.006 0.000 2.046 40 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 40 L C 2.011 178.893 176.870 0.020 0.000 1.077 40 L CA 2.038 56.885 54.840 0.012 0.000 0.747 40 L CB -0.579 41.482 42.059 0.003 0.000 0.896 40 L HN 0.177 nan 8.230 nan 0.000 0.432 41 K N -0.063 120.342 120.400 0.008 0.000 2.152 41 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 41 K C 1.961 178.582 176.600 0.035 0.000 1.048 41 K CA 1.090 57.386 56.287 0.014 0.000 0.933 41 K CB -0.298 32.199 32.500 -0.005 0.000 0.721 41 K HN 0.454 nan 8.250 nan 0.000 0.447 42 E N 0.773 120.990 120.200 0.029 0.000 2.072 42 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 42 E C 1.960 178.589 176.600 0.048 0.000 0.982 42 E CA 0.760 57.180 56.400 0.032 0.000 0.803 42 E CB -0.074 29.637 29.700 0.019 0.000 0.755 42 E HN 0.300 nan 8.360 nan 0.000 0.453 43 K N 1.321 121.752 120.400 0.052 0.000 2.209 43 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 43 K C 1.992 178.666 176.600 0.123 0.000 1.048 43 K CA 1.227 57.556 56.287 0.070 0.000 0.940 43 K CB 0.044 32.580 32.500 0.060 0.000 0.729 43 K HN 0.022 nan 8.250 nan 0.000 0.451 44 E N 0.798 121.084 120.200 0.145 0.000 2.204 44 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 44 E C 1.160 177.946 176.600 0.310 0.000 0.990 44 E CA 1.032 57.596 56.400 0.274 0.000 0.821 44 E CB 0.201 30.015 29.700 0.191 0.000 0.750 44 E HN 0.279 nan 8.360 nan 0.000 0.477 45 K N 0.069 120.557 120.400 0.146 0.000 2.362 45 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 45 K C 0.679 177.278 176.600 -0.001 0.000 1.046 45 K CA 0.440 56.767 56.287 0.067 0.000 0.952 45 K CB 0.230 32.752 32.500 0.037 0.000 0.753 45 K HN 0.049 nan 8.250 nan 0.000 0.466 46 A N 1.287 124.124 122.820 0.029 0.000 2.269 46 A HA 0.252 4.572 4.320 -0.000 0.000 0.319 46 A C 0.043 177.592 177.584 -0.058 0.000 1.110 46 A CA -0.494 51.533 52.037 -0.016 0.000 0.847 46 A CB 0.937 19.950 19.000 0.021 0.000 1.161 46 A HN 0.124 nan 8.150 nan 0.000 0.497 47 S N -0.158 115.486 115.700 -0.093 0.000 2.642 47 S HA -0.061 4.409 4.470 -0.000 0.000 0.308 47 S C 0.437 175.071 174.600 0.058 0.000 1.255 47 S CA 0.104 58.232 58.200 -0.119 0.000 1.057 47 S CB -0.159 63.009 63.200 -0.054 0.000 0.785 47 S HN 0.561 nan 8.310 nan 0.000 0.500 48 W N 3.241 124.547 121.300 0.011 0.000 2.699 48 W HA 0.064 4.724 4.660 -0.000 0.000 0.249 48 W C 2.348 178.875 176.519 0.014 0.000 1.280 48 W CA 0.176 57.530 57.345 0.014 0.000 1.345 48 W CB -1.762 27.710 29.460 0.019 0.000 1.128 48 W HN 0.697 nan 8.180 nan 0.000 0.642 49 S N -0.133 115.693 115.700 0.209 0.000 2.423 49 S HA -0.122 4.348 4.470 -0.000 0.000 0.231 49 S C 1.850 176.509 174.600 0.098 0.000 1.014 49 S CA 1.322 59.598 58.200 0.128 0.000 0.965 49 S CB -0.243 63.005 63.200 0.079 0.000 0.785 49 S HN 0.110 nan 8.310 nan 0.000 0.495 50 S N 0.975 116.736 115.700 0.101 0.000 2.522 50 S HA 0.162 4.632 4.470 -0.000 0.000 0.227 50 S C 0.359 175.006 174.600 0.079 0.000 0.986 50 S CA 0.198 58.443 58.200 0.076 0.000 0.929 50 S CB -0.147 63.092 63.200 0.066 0.000 0.769 50 S HN 0.195 nan 8.310 nan 0.000 0.529 51 L N 3.277 124.564 121.223 0.107 0.000 2.367 51 L HA 0.268 4.608 4.340 -0.000 0.000 0.275 51 L C 0.843 177.743 176.870 0.050 0.000 1.129 51 L CA -0.226 54.662 54.840 0.080 0.000 0.839 51 L CB 0.391 42.502 42.059 0.086 0.000 1.133 51 L HN 0.168 nan 8.230 nan 0.000 0.453 52 S N 3.747 119.467 115.700 0.033 0.000 2.632 52 S HA 0.342 4.812 4.470 -0.000 0.000 0.267 52 S C 1.509 176.117 174.600 0.013 0.000 1.276 52 S CA -0.842 57.372 58.200 0.022 0.000 0.998 52 S CB 1.037 64.248 63.200 0.018 0.000 0.953 52 S HN 0.394 nan 8.310 nan 0.000 0.547 53 I N 1.375 121.949 120.570 0.007 0.000 2.118 53 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 53 I C 1.882 177.997 176.117 -0.003 0.000 1.070 53 I CA 1.606 62.905 61.300 -0.002 0.000 1.327 53 I CB -1.747 36.251 38.000 -0.004 0.000 1.034 53 I HN 0.665 nan 8.210 nan 0.000 0.405 54 D N 0.521 120.922 120.400 0.002 0.000 2.182 54 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 54 D C 2.222 178.526 176.300 0.007 0.000 0.986 54 D CA 0.992 54.995 54.000 0.004 0.000 0.847 54 D CB -0.068 40.736 40.800 0.006 0.000 0.942 54 D HN 0.461 nan 8.370 nan 0.000 0.467 55 E N 0.174 120.378 120.200 0.007 0.000 2.051 55 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 55 E C 1.961 178.561 176.600 -0.000 0.000 0.979 55 E CA 0.587 56.991 56.400 0.007 0.000 0.803 55 E CB 0.105 29.813 29.700 0.013 0.000 0.761 55 E HN 0.186 nan 8.360 nan 0.000 0.451 56 K N 0.504 120.898 120.400 -0.010 0.000 2.032 56 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 56 K C 2.154 178.761 176.600 0.012 0.000 1.048 56 K CA 1.221 57.490 56.287 -0.030 0.000 0.927 56 K CB -0.155 32.321 32.500 -0.041 0.000 0.712 56 K HN -0.030 nan 8.250 nan 0.000 0.441 57 V N 1.496 121.419 119.914 0.014 0.000 2.343 57 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 57 V C 2.289 178.434 176.094 0.084 0.000 1.051 57 V CA 1.889 64.210 62.300 0.035 0.000 1.036 57 V CB -0.379 31.446 31.823 0.004 0.000 0.654 57 V HN 0.406 nan 8.190 nan 0.000 0.451 58 E N -0.190 120.039 120.200 0.049 0.000 2.110 58 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 58 E C 2.258 178.883 176.600 0.043 0.000 0.988 58 E CA 1.083 57.511 56.400 0.045 0.000 0.804 58 E CB -0.087 29.624 29.700 0.019 0.000 0.745 58 E HN 0.560 nan 8.360 nan 0.000 0.458 59 L N 0.019 121.258 121.223 0.028 0.000 2.083 59 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 59 L C 2.408 179.275 176.870 -0.004 0.000 1.083 59 L CA 1.277 56.107 54.840 -0.016 0.000 0.752 59 L CB -0.395 41.630 42.059 -0.056 0.000 0.899 59 L HN 0.304 nan 8.230 nan 0.000 0.433 60 Y N 0.506 120.787 120.300 -0.032 0.000 2.163 60 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 60 Y C 2.548 178.496 175.900 0.080 0.000 1.136 60 Y CA 1.197 59.329 58.100 0.054 0.000 1.147 60 Y CB 0.093 38.623 38.460 0.117 0.000 0.987 60 Y HN -0.026 nan 8.280 nan 0.000 0.509 61 R N 0.458 121.150 120.500 0.320 0.000 2.341 61 R HA -0.077 4.263 4.340 -0.000 0.000 0.213 61 R C 1.858 178.228 176.300 0.116 0.000 1.082 61 R CA 0.745 56.996 56.100 0.252 0.000 1.017 61 R CB -0.636 29.783 30.300 0.197 0.000 0.860 61 R HN 0.476 nan 8.270 nan 0.000 0.473 62 L N -0.170 121.036 121.223 -0.027 0.000 2.221 62 L HA -0.016 4.324 4.340 -0.000 0.000 0.202 62 L C 2.295 179.021 176.870 -0.240 0.000 1.074 62 L CA 0.749 55.511 54.840 -0.130 0.000 0.795 62 L CB -0.181 41.802 42.059 -0.127 0.000 0.960 62 L HN -0.028 nan 8.230 nan 0.000 0.458 63 K N 0.411 120.567 120.400 -0.406 0.000 2.076 63 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 63 K C 0.143 176.291 176.600 -0.753 0.000 1.051 63 K CA 1.050 56.901 56.287 -0.727 0.000 0.949 63 K CB 0.049 31.833 32.500 -1.194 0.000 0.726 63 K HN 0.012 nan 8.250 nan 0.000 0.443 64 F N -0.362 119.472 119.950 -0.194 0.000 2.579 64 F HA 0.386 4.913 4.527 -0.000 0.000 0.324 64 F C 1.232 176.968 175.800 -0.105 0.000 1.058 64 F CA -1.138 56.792 58.000 -0.117 0.000 0.944 64 F CB 1.780 40.662 39.000 -0.197 0.000 1.245 64 F HN -0.281 nan 8.300 nan 0.000 0.477 65 K N 0.212 120.622 120.400 0.017 0.000 2.108 65 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 65 K C -0.306 176.316 176.600 0.037 0.000 1.036 65 K CA 0.767 56.842 56.287 -0.353 0.000 0.965 65 K CB 0.290 32.519 32.500 -0.451 0.000 0.804 65 K HN 0.673 nan 8.250 nan 0.000 0.454 66 E N 0.715 121.004 120.200 0.149 0.000 2.256 66 E HA 0.154 4.504 4.350 -0.000 0.000 0.267 66 E C -1.031 175.694 176.600 0.208 0.000 0.892 66 E CA -0.777 55.708 56.400 0.141 0.000 0.775 66 E CB 2.060 31.795 29.700 0.059 0.000 1.207 66 E HN 0.286 nan 8.360 nan 0.000 0.420 67 S N 0.999 116.819 115.700 0.199 0.000 2.624 67 S HA 0.180 4.650 4.470 -0.000 0.000 0.263 67 S C 0.739 175.461 174.600 0.203 0.000 1.287 67 S CA -0.494 57.844 58.200 0.231 0.000 0.990 67 S CB 0.370 63.614 63.200 0.074 0.000 0.950 67 S HN 0.437 nan 8.310 nan 0.000 0.561 68 F N 1.155 121.100 119.950 -0.009 0.000 2.069 68 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 68 F C 2.908 178.698 175.800 -0.017 0.000 1.113 68 F CA 1.610 59.596 58.000 -0.024 0.000 1.214 68 F CB -1.379 37.599 39.000 -0.035 0.000 0.978 68 F HN 0.773 nan 8.300 nan 0.000 0.474 69 A N -0.447 122.476 122.820 0.171 0.000 1.986 69 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 69 A C 2.109 179.722 177.584 0.048 0.000 1.171 69 A CA 2.109 54.196 52.037 0.082 0.000 0.640 69 A CB -0.793 18.236 19.000 0.047 0.000 0.811 69 A HN 0.512 nan 8.150 nan 0.000 0.451 70 E N -0.599 119.629 120.200 0.046 0.000 2.076 70 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 70 E C 2.175 178.779 176.600 0.006 0.000 0.979 70 E CA 1.404 57.820 56.400 0.027 0.000 0.807 70 E CB -0.282 29.440 29.700 0.037 0.000 0.761 70 E HN 0.922 nan 8.360 nan 0.000 0.454 71 M N -0.174 119.415 119.600 -0.019 0.000 2.419 71 M HA 0.078 4.558 4.480 -0.000 0.000 0.264 71 M C 0.882 177.147 176.300 -0.058 0.000 1.082 71 M CA 1.185 56.449 55.300 -0.060 0.000 1.119 71 M CB 0.092 32.613 32.600 -0.131 0.000 1.398 71 M HN -0.177 nan 8.290 nan 0.000 0.453 72 N N 2.121 120.798 118.700 -0.039 0.000 2.383 72 N HA 0.083 4.823 4.740 -0.000 0.000 0.192 72 N C -0.132 175.380 175.510 0.004 0.000 1.141 72 N CA 0.081 53.120 53.050 -0.019 0.000 0.851 72 N CB -0.197 38.295 38.487 0.009 0.000 0.976 72 N HN 0.587 nan 8.380 nan 0.000 0.465 73 R N 0.173 120.677 120.500 0.007 0.000 2.641 73 R HA 0.342 4.682 4.340 -0.000 0.000 0.269 73 R C -0.115 176.198 176.300 0.023 0.000 1.074 73 R CA -0.354 55.757 56.100 0.018 0.000 1.133 73 R CB 0.360 30.672 30.300 0.019 0.000 1.029 73 R HN -0.110 nan 8.270 nan 0.000 0.488 74 S N 0.853 116.575 115.700 0.036 0.000 2.617 74 S HA 0.367 4.837 4.470 -0.000 0.000 0.283 74 S C 0.145 174.787 174.600 0.071 0.000 1.189 74 S CA -0.596 57.637 58.200 0.055 0.000 1.036 74 S CB 1.620 64.856 63.200 0.061 0.000 1.014 74 S HN 0.815 nan 8.310 nan 0.000 0.522 75 T N -0.932 113.680 114.554 0.097 0.000 2.919 75 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 75 T C 0.184 174.970 174.700 0.143 0.000 1.020 75 T CA -0.974 61.181 62.100 0.090 0.000 0.994 75 T CB 0.727 69.634 68.868 0.066 0.000 1.180 75 T HN 0.446 nan 8.240 nan 0.000 0.566 76 N N -0.200 118.524 118.700 0.039 0.000 2.235 76 N HA 0.092 4.832 4.740 -0.000 0.000 0.209 76 N C 1.332 176.720 175.510 -0.204 0.000 1.122 76 N CA -0.017 52.968 53.050 -0.108 0.000 0.845 76 N CB 0.209 38.608 38.487 -0.146 0.000 1.004 76 N HN 0.800 nan 8.380 nan 0.000 0.499 77 E N 0.917 121.104 120.200 -0.022 0.000 2.130 77 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 77 E C 1.686 178.293 176.600 0.011 0.000 0.998 77 E CA 1.116 57.510 56.400 -0.009 0.000 0.806 77 E CB -0.083 29.648 29.700 0.052 0.000 0.738 77 E HN 0.491 nan 8.360 nan 0.000 0.459 78 W N 1.237 122.541 121.300 0.007 0.000 2.321 78 W HA -0.217 4.443 4.660 -0.000 0.000 0.306 78 W C 1.414 177.944 176.519 0.017 0.000 1.217 78 W CA 0.973 58.325 57.345 0.011 0.000 1.257 78 W CB -0.782 28.684 29.460 0.010 0.000 1.145 78 W HN -0.054 nan 8.180 nan 0.000 0.509 79 K N 0.452 120.264 120.400 -0.980 0.000 2.113 79 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 79 K C 2.191 178.598 176.600 -0.321 0.000 1.047 79 K CA 2.681 58.407 56.287 -0.934 0.000 0.928 79 K CB -0.515 31.387 32.500 -0.997 0.000 0.716 79 K HN 0.094 nan 8.250 nan 0.000 0.446 80 T N 0.849 115.271 114.554 -0.221 0.000 2.812 80 T HA -0.073 4.277 4.350 -0.000 0.000 0.264 80 T C 2.075 176.773 174.700 -0.004 0.000 1.042 80 T CA 1.073 63.116 62.100 -0.095 0.000 1.140 80 T CB -0.141 68.679 68.868 -0.080 0.000 0.870 80 T HN -0.056 nan 8.240 nan 0.000 0.445 81 V N 1.469 121.405 119.914 0.035 0.000 2.220 81 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 81 V C 2.666 178.832 176.094 0.120 0.000 1.049 81 V CA 1.502 63.854 62.300 0.087 0.000 1.003 81 V CB -1.052 30.840 31.823 0.114 0.000 0.634 81 V HN 0.277 nan 8.190 nan 0.000 0.444 82 V N 1.068 121.077 119.914 0.158 0.000 2.231 82 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 82 V C 2.697 178.877 176.094 0.143 0.000 1.054 82 V CA 2.571 64.977 62.300 0.177 0.000 1.015 82 V CB -1.671 30.319 31.823 0.278 0.000 0.638 82 V HN 0.637 nan 8.190 nan 0.000 0.444 83 G N -0.599 108.261 108.800 0.101 0.000 2.476 83 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 83 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 83 G C 1.755 176.749 174.900 0.158 0.000 1.164 83 G CA 1.260 46.417 45.100 0.096 0.000 0.768 83 G HN 0.677 nan 8.290 nan 0.000 0.560 84 A N 0.950 123.866 122.820 0.159 0.000 1.972 84 A HA 0.267 4.587 4.320 -0.000 0.000 0.219 84 A C 2.784 180.635 177.584 0.445 0.000 1.169 84 A CA 2.233 54.434 52.037 0.273 0.000 0.635 84 A CB -0.667 18.465 19.000 0.221 0.000 0.810 84 A HN 0.798 nan 8.150 nan 0.000 0.446 85 A N -0.220 122.777 122.820 0.296 0.000 1.845 85 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 85 A C 2.249 179.999 177.584 0.277 0.000 1.195 85 A CA 1.822 54.025 52.037 0.277 0.000 0.616 85 A CB -0.644 18.455 19.000 0.164 0.000 0.832 85 A HN 0.506 nan 8.150 nan 0.000 0.443 86 M N -1.790 117.931 119.600 0.201 0.000 2.089 86 M HA -0.198 4.282 4.480 -0.000 0.000 0.257 86 M C 2.179 178.557 176.300 0.130 0.000 1.071 86 M CA 2.321 57.708 55.300 0.145 0.000 1.096 86 M CB -0.663 32.010 32.600 0.122 0.000 1.330 86 M HN 0.559 nan 8.290 nan 0.000 0.403 87 F N 0.560 120.544 119.950 0.056 0.000 2.120 87 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 87 F C 1.773 177.521 175.800 -0.087 0.000 1.095 87 F CA 1.706 59.676 58.000 -0.051 0.000 1.249 87 F CB -0.378 38.530 39.000 -0.154 0.000 0.995 87 F HN -0.067 nan 8.300 nan 0.000 0.480 88 F N 0.101 120.083 119.950 0.053 0.000 2.259 88 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 88 F C 2.263 178.075 175.800 0.021 0.000 1.088 88 F CA 1.113 59.119 58.000 0.010 0.000 1.358 88 F CB -0.438 38.635 39.000 0.122 0.000 1.040 88 F HN -0.047 nan 8.300 nan 0.000 0.505 89 I N -0.581 120.085 120.570 0.161 0.000 2.252 89 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 89 I C 2.739 178.849 176.117 -0.010 0.000 1.102 89 I CA 1.400 62.752 61.300 0.087 0.000 1.385 89 I CB -1.018 37.029 38.000 0.079 0.000 1.064 89 I HN 0.175 nan 8.210 nan 0.000 0.414 90 G N 0.760 109.511 108.800 -0.081 0.000 2.418 90 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.217 90 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.217 90 G C 1.613 176.395 174.900 -0.197 0.000 1.158 90 G CA 0.589 45.604 45.100 -0.141 0.000 0.771 90 G HN 0.390 nan 8.290 nan 0.000 0.545 91 F N 2.360 122.040 119.950 -0.450 0.000 2.202 91 F HA -0.098 4.429 4.527 -0.000 0.000 0.301 91 F C 2.642 178.331 175.800 -0.185 0.000 1.082 91 F CA 2.009 59.766 58.000 -0.406 0.000 1.313 91 F CB -0.428 38.237 39.000 -0.560 0.000 1.024 91 F HN 0.103 nan 8.300 nan 0.000 0.495 92 T N 0.687 115.107 114.554 -0.224 0.000 2.746 92 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 92 T C 2.302 176.843 174.700 -0.265 0.000 1.039 92 T CA 1.343 63.299 62.100 -0.241 0.000 1.142 92 T CB -0.870 67.974 68.868 -0.039 0.000 0.866 92 T HN 0.391 nan 8.240 nan 0.000 0.444 93 A N 1.651 124.357 122.820 -0.190 0.000 1.917 93 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 93 A C 2.315 179.792 177.584 -0.179 0.000 1.182 93 A CA 1.328 53.281 52.037 -0.140 0.000 0.633 93 A CB -0.965 17.976 19.000 -0.098 0.000 0.819 93 A HN 0.488 nan 8.150 nan 0.000 0.448 94 L N -0.904 120.147 121.223 -0.288 0.000 2.042 94 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 94 L C 2.617 179.336 176.870 -0.252 0.000 1.076 94 L CA 1.340 56.015 54.840 -0.275 0.000 0.749 94 L CB -0.723 41.106 42.059 -0.383 0.000 0.893 94 L HN 0.410 nan 8.230 nan 0.000 0.432 95 L N -0.517 120.458 121.223 -0.412 0.000 2.046 95 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 95 L C 2.589 179.417 176.870 -0.071 0.000 1.077 95 L CA 1.171 55.845 54.840 -0.278 0.000 0.747 95 L CB -0.484 41.374 42.059 -0.335 0.000 0.896 95 L HN 0.252 nan 8.230 nan 0.000 0.432 96 L N -0.398 120.770 121.223 -0.091 0.000 2.012 96 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 96 L C 2.525 179.403 176.870 0.013 0.000 1.073 96 L CA 1.476 56.294 54.840 -0.036 0.000 0.748 96 L CB -0.450 41.584 42.059 -0.042 0.000 0.891 96 L HN 0.235 nan 8.230 nan 0.000 0.431 97 I N -1.438 119.142 120.570 0.017 0.000 2.179 97 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 97 I C 2.417 178.621 176.117 0.145 0.000 1.088 97 I CA 1.729 63.062 61.300 0.056 0.000 1.357 97 I CB -0.377 37.639 38.000 0.026 0.000 1.051 97 I HN 0.418 nan 8.210 nan 0.000 0.409 98 W N 2.081 123.360 121.300 -0.036 0.000 2.342 98 W HA -0.237 4.423 4.660 -0.000 0.000 0.297 98 W C 2.491 179.057 176.519 0.077 0.000 1.213 98 W CA 1.911 59.279 57.345 0.040 0.000 1.251 98 W CB -0.041 29.378 29.460 -0.068 0.000 1.136 98 W HN 0.125 nan 8.180 nan 0.000 0.526 99 E N 0.670 121.066 120.200 0.326 0.000 2.017 99 E HA -0.337 4.013 4.350 -0.000 0.000 0.193 99 E C 2.111 178.594 176.600 -0.195 0.000 0.997 99 E CA 1.776 58.206 56.400 0.050 0.000 0.804 99 E CB -0.319 29.312 29.700 -0.114 0.000 0.757 99 E HN 0.035 nan 8.360 nan 0.000 0.448 100 K N -0.030 120.307 120.400 -0.105 0.000 2.103 100 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 100 K C 1.925 178.511 176.600 -0.023 0.000 1.048 100 K CA 2.077 58.370 56.287 0.010 0.000 0.930 100 K CB -0.469 32.075 32.500 0.074 0.000 0.716 100 K HN 0.271 nan 8.250 nan 0.000 0.444 101 H N -1.756 117.221 119.070 -0.155 0.000 2.276 101 H HA 0.003 4.559 4.556 -0.000 0.000 0.307 101 H C 1.341 176.405 175.328 -0.439 0.000 1.061 101 H CA 2.222 58.105 56.048 -0.276 0.000 1.336 101 H CB -0.100 29.502 29.762 -0.267 0.000 1.396 101 H HN 0.254 nan 8.280 nan 0.000 0.503 102 Y N -1.153 118.872 120.300 -0.459 0.000 2.475 102 Y HA -0.011 4.539 4.550 -0.000 0.000 0.289 102 Y C 2.149 177.774 175.900 -0.458 0.000 1.121 102 Y CA 0.586 58.322 58.100 -0.605 0.000 1.257 102 Y CB 0.504 38.254 38.460 -1.182 0.000 1.026 102 Y HN 0.094 nan 8.280 nan 0.000 0.555 103 V N -2.153 117.611 119.914 -0.250 0.000 2.602 103 V HA -0.084 4.036 4.120 -0.000 0.000 0.235 103 V C 0.490 176.614 176.094 0.051 0.000 1.087 103 V CA -0.042 62.198 62.300 -0.099 0.000 1.117 103 V CB -0.504 31.252 31.823 -0.112 0.000 0.820 103 V HN 0.089 nan 8.190 nan 0.000 0.490 104 Y N 1.323 121.580 120.300 -0.071 0.000 2.632 104 Y HA 0.311 4.861 4.550 -0.000 0.000 0.329 104 Y C 1.326 177.164 175.900 -0.103 0.000 1.174 104 Y CA -0.151 57.905 58.100 -0.073 0.000 1.469 104 Y CB 0.458 38.877 38.460 -0.069 0.000 1.242 104 Y HN 0.332 nan 8.280 nan 0.000 0.540 105 G N 4.750 113.585 108.800 0.058 0.000 2.546 105 G HA2 0.315 4.275 3.960 -0.000 0.000 0.239 105 G HA3 0.315 4.275 3.960 -0.000 0.000 0.239 105 G C -2.450 172.410 174.900 -0.065 0.000 1.476 105 G CA -0.873 44.210 45.100 -0.028 0.000 1.064 105 G HN 0.432 nan 8.290 nan 0.000 0.561 106 P HA 0.384 nan 4.420 nan 0.000 0.287 106 P C -0.023 177.215 177.300 -0.104 0.000 1.270 106 P CA -0.457 62.592 63.100 -0.084 0.000 0.844 106 P CB 1.620 33.286 31.700 -0.057 0.000 1.068 107 I N -1.034 119.461 120.570 -0.126 0.000 2.823 107 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 107 I C -2.188 173.926 176.117 -0.004 0.000 1.091 107 I CA -2.457 58.760 61.300 -0.139 0.000 1.365 107 I CB -0.863 36.947 38.000 -0.316 0.000 1.427 107 I HN 0.124 nan 8.210 nan 0.000 0.583 108 P HA -0.024 nan 4.420 nan 0.000 0.267 108 P C 0.072 177.344 177.300 -0.046 0.000 1.201 108 P CA 0.277 63.352 63.100 -0.042 0.000 0.775 108 P CB 0.302 31.925 31.700 -0.128 0.000 0.854 109 H N -0.620 118.365 119.070 -0.141 0.000 2.489 109 H HA -0.124 4.432 4.556 -0.000 0.000 0.293 109 H C 1.167 176.247 175.328 -0.413 0.000 1.066 109 H CA 1.795 57.730 56.048 -0.187 0.000 1.305 109 H CB -1.535 28.125 29.762 -0.171 0.000 1.386 109 H HN 0.338 nan 8.280 nan 0.000 0.551 110 T N -2.892 111.062 114.554 -1.001 0.000 3.139 110 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 110 T C 1.004 175.152 174.700 -0.921 0.000 1.164 110 T CA 0.647 61.898 62.100 -1.416 0.000 1.075 110 T CB -0.801 67.192 68.868 -1.459 0.000 0.904 110 T HN 0.407 nan 8.240 nan 0.000 0.540 111 F N 0.958 120.765 119.950 -0.238 0.000 2.731 111 F HA 0.358 4.885 4.527 -0.000 0.000 0.298 111 F C 1.114 176.928 175.800 0.023 0.000 1.106 111 F CA -0.837 57.116 58.000 -0.078 0.000 1.329 111 F CB 0.094 39.039 39.000 -0.092 0.000 1.100 111 F HN 0.167 nan 8.300 nan 0.000 0.592 112 E N 1.561 121.873 120.200 0.186 0.000 2.452 112 E HA -0.117 4.233 4.350 -0.000 0.000 0.261 112 E C 1.184 177.911 176.600 0.211 0.000 0.987 112 E CA 0.094 56.611 56.400 0.196 0.000 0.926 112 E CB 0.602 30.429 29.700 0.212 0.000 0.934 112 E HN 0.332 nan 8.360 nan 0.000 0.452 113 E N 3.424 123.720 120.200 0.161 0.000 2.086 113 E HA -0.361 3.989 4.350 -0.000 0.000 0.200 113 E C 1.715 178.401 176.600 0.143 0.000 1.012 113 E CA 1.976 58.461 56.400 0.141 0.000 0.812 113 E CB 0.130 29.893 29.700 0.105 0.000 0.743 113 E HN 0.639 nan 8.360 nan 0.000 0.453 114 E N 0.062 120.344 120.200 0.135 0.000 2.023 114 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 114 E C 1.868 178.536 176.600 0.113 0.000 1.003 114 E CA 1.479 57.939 56.400 0.100 0.000 0.809 114 E CB -0.487 29.263 29.700 0.085 0.000 0.755 114 E HN 0.507 nan 8.360 nan 0.000 0.449 115 W N 1.104 122.418 121.300 0.024 0.000 2.304 115 W HA -0.251 4.409 4.660 -0.000 0.000 0.315 115 W C 1.919 178.435 176.519 -0.005 0.000 1.233 115 W CA 1.610 58.962 57.345 0.013 0.000 1.261 115 W CB -0.672 28.805 29.460 0.030 0.000 1.150 115 W HN 0.070 nan 8.180 nan 0.000 0.494 116 V N 1.537 121.658 119.914 0.345 0.000 2.295 116 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 116 V C 2.754 178.927 176.094 0.133 0.000 1.049 116 V CA 2.540 64.983 62.300 0.237 0.000 1.024 116 V CB -1.606 30.334 31.823 0.195 0.000 0.648 116 V HN 0.239 nan 8.190 nan 0.000 0.447 117 A N -0.513 122.365 122.820 0.096 0.000 1.940 117 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 117 A C 2.283 179.856 177.584 -0.019 0.000 1.176 117 A CA 2.035 54.103 52.037 0.051 0.000 0.631 117 A CB -0.405 18.622 19.000 0.045 0.000 0.814 117 A HN 0.565 nan 8.150 nan 0.000 0.446 118 K N -0.891 119.462 120.400 -0.078 0.000 1.984 118 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 118 K C 2.433 178.943 176.600 -0.149 0.000 1.046 118 K CA 1.512 57.700 56.287 -0.164 0.000 0.934 118 K CB -0.304 32.010 32.500 -0.311 0.000 0.717 118 K HN 0.653 nan 8.250 nan 0.000 0.438 119 Q N 0.699 120.409 119.800 -0.150 0.000 2.152 119 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 119 Q C 1.723 177.716 176.000 -0.012 0.000 0.985 119 Q CA 2.144 57.912 55.803 -0.058 0.000 0.863 119 Q CB -0.088 28.710 28.738 0.099 0.000 0.904 119 Q HN 0.281 nan 8.270 nan 0.000 0.422 120 T N 0.666 115.245 114.554 0.041 0.000 2.708 120 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 120 T C 1.656 176.363 174.700 0.012 0.000 1.037 120 T CA 1.654 63.831 62.100 0.127 0.000 1.146 120 T CB -0.192 68.786 68.868 0.183 0.000 0.865 120 T HN 0.336 nan 8.240 nan 0.000 0.435 121 K N 1.250 121.596 120.400 -0.089 0.000 2.002 121 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 121 K C 2.454 178.990 176.600 -0.106 0.000 1.048 121 K CA 1.306 57.495 56.287 -0.164 0.000 0.930 121 K CB -0.160 32.252 32.500 -0.146 0.000 0.714 121 K HN 0.123 nan 8.250 nan 0.000 0.438 122 R N 0.191 120.639 120.500 -0.086 0.000 2.113 122 R HA -0.192 4.148 4.340 -0.000 0.000 0.244 122 R C 2.254 178.525 176.300 -0.049 0.000 1.142 122 R CA 2.345 58.403 56.100 -0.070 0.000 0.953 122 R CB -0.260 29.990 30.300 -0.082 0.000 0.860 122 R HN 0.317 nan 8.270 nan 0.000 0.438 123 M N 0.192 119.760 119.600 -0.053 0.000 2.086 123 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 123 M C 2.281 178.599 176.300 0.030 0.000 1.067 123 M CA 1.645 56.901 55.300 -0.074 0.000 1.116 123 M CB -0.235 32.228 32.600 -0.228 0.000 1.348 123 M HN 0.218 nan 8.290 nan 0.000 0.407 124 L N -0.140 121.122 121.223 0.065 0.000 2.191 124 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 124 L C 1.802 178.753 176.870 0.136 0.000 1.103 124 L CA 0.782 55.656 54.840 0.055 0.000 0.769 124 L CB -0.624 41.219 42.059 -0.359 0.000 0.908 124 L HN 0.291 nan 8.230 nan 0.000 0.438 125 D N 0.047 120.478 120.400 0.050 0.000 2.137 125 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 125 D C 2.131 178.455 176.300 0.040 0.000 0.970 125 D CA 1.316 55.348 54.000 0.052 0.000 0.837 125 D CB -0.045 40.757 40.800 0.003 0.000 0.981 125 D HN 0.434 nan 8.370 nan 0.000 0.475 126 M N -0.593 119.021 119.600 0.024 0.000 2.618 126 M HA 0.190 4.670 4.480 -0.000 0.000 0.240 126 M C -0.314 176.007 176.300 0.034 0.000 1.123 126 M CA 0.286 55.593 55.300 0.012 0.000 1.060 126 M CB -0.068 32.526 32.600 -0.010 0.000 1.535 126 M HN -0.298 nan 8.290 nan 0.000 0.507 127 K N 1.329 121.782 120.400 0.088 0.000 3.451 127 K HA -0.106 4.214 4.320 -0.000 0.000 0.273 127 K C -0.822 175.854 176.600 0.127 0.000 0.944 127 K CA 0.071 56.446 56.287 0.147 0.000 0.734 127 K CB -2.025 30.523 32.500 0.080 0.000 1.437 127 K HN 0.359 nan 8.250 nan 0.000 0.454 128 V N 0.909 120.888 119.914 0.109 0.000 2.493 128 V HA 0.112 4.232 4.120 -0.000 0.000 0.292 128 V C 1.257 177.441 176.094 0.149 0.000 1.016 128 V CA 0.881 63.210 62.300 0.048 0.000 1.097 128 V CB 0.651 32.395 31.823 -0.132 0.000 0.947 128 V HN 0.756 nan 8.190 nan 0.000 0.479 129 A N 6.607 129.494 122.820 0.111 0.000 2.136 129 A HA -0.109 4.211 4.320 -0.000 0.000 0.274 129 A C -0.730 176.966 177.584 0.186 0.000 1.388 129 A CA 0.574 52.695 52.037 0.140 0.000 0.741 129 A CB -0.943 18.151 19.000 0.158 0.000 1.173 129 A HN 0.784 nan 8.150 nan 0.000 0.329 130 P HA -0.052 nan 4.420 nan 0.000 0.222 130 P C 1.315 178.701 177.300 0.145 0.000 1.153 130 P CA 1.253 64.456 63.100 0.171 0.000 0.798 130 P CB 0.053 31.826 31.700 0.122 0.000 0.796 131 I N -0.930 119.706 120.570 0.109 0.000 2.406 131 I HA -0.081 4.089 4.170 -0.000 0.000 0.249 131 I C 2.564 178.738 176.117 0.094 0.000 1.122 131 I CA 1.578 62.932 61.300 0.089 0.000 1.431 131 I CB -0.572 37.468 38.000 0.066 0.000 1.087 131 I HN -0.077 nan 8.210 nan 0.000 0.424 132 Q N -1.410 118.453 119.800 0.105 0.000 2.486 132 Q HA 0.189 4.529 4.340 -0.000 0.000 0.204 132 Q C 2.058 178.130 176.000 0.120 0.000 0.736 132 Q CA 0.532 56.394 55.803 0.099 0.000 0.933 132 Q CB -0.081 28.703 28.738 0.075 0.000 1.308 132 Q HN 0.358 nan 8.270 nan 0.000 0.469 133 G N 0.750 109.631 108.800 0.136 0.000 2.587 133 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 133 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 133 G C 0.866 175.917 174.900 0.252 0.000 1.240 133 G CA 1.518 46.720 45.100 0.169 0.000 0.794 133 G HN 0.267 nan 8.290 nan 0.000 0.580 134 F N -0.399 119.618 119.950 0.111 0.000 2.423 134 F HA 0.265 4.792 4.527 -0.000 0.000 0.269 134 F C 2.791 178.724 175.800 0.222 0.000 0.880 134 F CA 0.871 58.961 58.000 0.149 0.000 1.134 134 F CB -0.098 38.972 39.000 0.117 0.000 1.143 134 F HN 0.091 nan 8.300 nan 0.000 0.802 135 S N 0.839 116.817 115.700 0.464 0.000 2.423 135 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 135 S C 1.991 176.791 174.600 0.334 0.000 1.014 135 S CA 0.905 59.334 58.200 0.381 0.000 0.965 135 S CB -0.590 62.882 63.200 0.452 0.000 0.785 135 S HN 0.472 nan 8.310 nan 0.000 0.495 136 A N 1.416 124.396 122.820 0.267 0.000 2.121 136 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 136 A C 1.854 179.553 177.584 0.191 0.000 1.154 136 A CA 1.022 53.189 52.037 0.216 0.000 0.679 136 A CB -0.248 18.848 19.000 0.161 0.000 0.795 136 A HN 0.430 nan 8.150 nan 0.000 0.458 137 K N -1.641 118.882 120.400 0.205 0.000 2.404 137 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 137 K C 0.056 176.868 176.600 0.353 0.000 1.023 137 K CA -0.222 56.197 56.287 0.219 0.000 1.094 137 K CB 0.222 32.816 32.500 0.156 0.000 0.841 137 K HN 0.691 nan 8.250 nan 0.000 0.523 138 W N 1.905 123.198 121.300 -0.011 0.000 2.520 138 W HA 0.173 4.833 4.660 -0.000 0.000 0.323 138 W C -1.105 175.251 176.519 -0.272 0.000 1.062 138 W CA -0.587 56.590 57.345 -0.280 0.000 1.215 138 W CB 1.087 30.125 29.460 -0.702 0.000 1.340 138 W HN -0.110 nan 8.180 nan 0.000 0.516 139 D N 4.720 124.732 120.400 -0.648 0.000 2.393 139 D HA 0.013 4.653 4.640 -0.000 0.000 0.232 139 D C 0.487 176.415 176.300 -0.618 0.000 1.192 139 D CA -0.063 53.662 54.000 -0.458 0.000 0.882 139 D CB 0.475 41.028 40.800 -0.410 0.000 1.038 139 D HN 0.358 nan 8.370 nan 0.000 0.499 140 Y N 1.795 121.981 120.300 -0.188 0.000 2.373 140 Y HA -0.129 4.421 4.550 -0.000 0.000 0.293 140 Y C 1.909 177.756 175.900 -0.088 0.000 1.129 140 Y CA 0.749 58.823 58.100 -0.044 0.000 1.226 140 Y CB 0.309 38.822 38.460 0.089 0.000 1.000 140 Y HN 0.389 nan 8.280 nan 0.000 0.549 141 D N 0.086 120.500 120.400 0.024 0.000 2.084 141 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 141 D C 1.529 177.781 176.300 -0.081 0.000 0.981 141 D CA 1.295 55.287 54.000 -0.013 0.000 0.841 141 D CB -0.331 40.459 40.800 -0.016 0.000 0.997 141 D HN 0.274 nan 8.370 nan 0.000 0.454 142 K N 0.899 121.206 120.400 -0.155 0.000 2.525 142 K HA 0.003 4.323 4.320 -0.000 0.000 0.192 142 K C 0.221 176.657 176.600 -0.274 0.000 1.029 142 K CA -0.126 56.051 56.287 -0.184 0.000 1.029 142 K CB -0.117 32.271 32.500 -0.186 0.000 0.814 142 K HN 0.092 nan 8.250 nan 0.000 0.503 143 N N 2.367 120.850 118.700 -0.362 0.000 2.650 143 N HA -0.207 4.533 4.740 -0.000 0.000 0.272 143 N C -1.351 173.694 175.510 -0.776 0.000 1.058 143 N CA 1.203 53.976 53.050 -0.462 0.000 0.765 143 N CB -0.637 37.783 38.487 -0.111 0.000 0.902 143 N HN 0.628 nan 8.380 nan 0.000 0.551 144 E N -0.263 119.028 120.200 -1.516 0.000 2.409 144 E HA 0.213 4.563 4.350 -0.000 0.000 0.280 144 E C -1.148 174.500 176.600 -1.586 0.000 1.079 144 E CA -0.996 54.562 56.400 -1.402 0.000 0.840 144 E CB 0.104 29.483 29.700 -0.536 0.000 1.309 144 E HN 0.169 nan 8.360 nan 0.000 0.447 145 W N 1.960 122.887 121.300 -0.621 0.000 2.223 145 W HA 0.206 4.866 4.660 -0.000 0.000 0.334 145 W C 0.603 176.984 176.519 -0.230 0.000 1.334 145 W CA -0.217 57.028 57.345 -0.167 0.000 1.246 145 W CB 0.524 30.022 29.460 0.063 0.000 1.184 145 W HN 0.183 nan 8.180 nan 0.000 0.563 146 K N 3.939 124.378 120.400 0.065 0.000 2.511 146 K HA -0.068 4.252 4.320 -0.000 0.000 0.280 146 K C 0.449 177.070 176.600 0.033 0.000 1.008 146 K CA 0.216 56.502 56.287 -0.002 0.000 1.050 146 K CB 0.378 32.898 32.500 0.033 0.000 0.889 146 K HN 0.376 nan 8.250 nan 0.000 0.484 147 K N 0.000 120.396 120.400 -0.006 0.000 2.780 147 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 147 K CA 0.000 56.289 56.287 0.003 0.000 0.838 147 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543