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 1psq_1_A DATA FIRST_RESID 2 DATA SEQUENCE VTFLGNPVSF TGKQLQVGDK ALDFSLTTTD LSKKSLADFD GKKKVLSVVP DATA SEQUENCE SIDTGICSTQ TRRFNEELAG LDNTVVLTVS XDLPFAQKRW CGAEGLDNAI DATA SEQUENCE XLSDYFDHSF GRDYALLINE WHLLARAVFV LDTDNTIRYV EYVDNINSEP DATA SEQUENCE NFEAAIAAAK AL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.193 176.094 0.165 0.000 1.182 2 V CA 0.000 62.419 62.300 0.198 0.000 1.235 2 V CB 0.000 32.040 31.823 0.362 0.000 1.184 3 T N 2.559 117.218 114.554 0.174 0.000 2.893 3 T HA 0.854 5.204 4.350 -0.000 0.000 0.291 3 T C -2.082 172.779 174.700 0.269 0.000 1.028 3 T CA -0.351 61.853 62.100 0.174 0.000 0.995 3 T CB 1.244 70.180 68.868 0.114 0.000 1.051 3 T HN 0.767 nan 8.240 nan 0.000 0.470 4 F N 5.201 125.184 119.950 0.056 0.000 2.607 4 F HA 0.488 5.015 4.527 -0.000 0.000 0.322 4 F C -0.245 175.544 175.800 -0.018 0.000 1.176 4 F CA -1.250 56.754 58.000 0.007 0.000 0.977 4 F CB 0.684 39.681 39.000 -0.005 0.000 1.242 4 F HN 0.634 nan 8.300 nan 0.000 0.465 5 L N 6.285 127.122 121.223 -0.644 0.000 3.608 5 L HA -0.220 4.120 4.340 -0.000 0.000 0.422 5 L C 1.024 177.774 176.870 -0.201 0.000 1.260 5 L CA 0.895 55.399 54.840 -0.560 0.000 0.889 5 L CB -1.752 39.834 42.059 -0.789 0.000 1.821 5 L HN 1.309 nan 8.230 nan 0.000 0.884 6 G N -0.991 107.746 108.800 -0.104 0.000 2.168 6 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 6 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 6 G C 0.126 175.035 174.900 0.015 0.000 0.997 6 G CA 0.595 45.676 45.100 -0.031 0.000 0.708 6 G HN 0.528 nan 8.290 nan 0.000 0.520 7 N N 0.067 118.798 118.700 0.051 0.000 2.264 7 N HA 0.435 5.175 4.740 -0.000 0.000 0.288 7 N C -3.002 172.581 175.510 0.121 0.000 1.094 7 N CA -1.158 51.945 53.050 0.089 0.000 0.817 7 N CB 3.117 41.675 38.487 0.118 0.000 1.604 7 N HN 0.000 nan 8.380 nan 0.000 0.473 8 P HA 0.063 nan 4.420 nan 0.000 0.271 8 P C -0.293 177.048 177.300 0.069 0.000 1.216 8 P CA -0.154 62.994 63.100 0.079 0.000 0.771 8 P CB 0.846 32.576 31.700 0.050 0.000 0.864 9 V N 0.531 120.469 119.914 0.041 0.000 3.019 9 V HA 0.860 4.980 4.120 -0.000 0.000 0.317 9 V C -0.011 175.923 176.094 -0.267 0.000 1.094 9 V CA -0.867 61.388 62.300 -0.076 0.000 1.000 9 V CB 1.622 33.420 31.823 -0.043 0.000 1.060 9 V HN 0.725 nan 8.190 nan 0.000 0.443 10 S N 0.935 116.380 115.700 -0.425 0.000 2.709 10 S HA 0.938 5.408 4.470 -0.000 0.000 0.302 10 S C -1.035 173.099 174.600 -0.777 0.000 1.127 10 S CA -0.673 57.273 58.200 -0.425 0.000 0.905 10 S CB 1.815 64.928 63.200 -0.145 0.000 1.151 10 S HN 0.764 nan 8.310 nan 0.000 0.510 11 F N -0.691 119.267 119.950 0.014 0.000 2.706 11 F HA 0.697 5.224 4.527 -0.001 0.000 0.328 11 F C -0.105 175.694 175.800 -0.002 0.000 1.123 11 F CA -0.838 57.167 58.000 0.008 0.000 0.978 11 F CB 1.781 40.773 39.000 -0.014 0.000 1.404 11 F HN 0.545 nan 8.300 nan 0.000 0.497 12 T N 0.764 115.448 114.554 0.217 0.000 2.841 12 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 12 T C -0.194 174.545 174.700 0.065 0.000 0.991 12 T CA -0.303 61.860 62.100 0.104 0.000 0.966 12 T CB 1.145 70.058 68.868 0.075 0.000 0.962 12 T HN 1.186 nan 8.240 nan 0.000 0.438 13 G N 2.958 111.778 108.800 0.033 0.000 2.728 13 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.294 13 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.294 13 G C -0.861 174.024 174.900 -0.026 0.000 1.342 13 G CA -0.813 44.285 45.100 -0.002 0.000 0.866 13 G HN 0.854 nan 8.290 nan 0.000 0.534 14 K N 0.281 120.650 120.400 -0.052 0.000 2.110 14 K HA 0.534 4.854 4.320 -0.000 0.000 0.263 14 K C -0.114 176.418 176.600 -0.114 0.000 0.975 14 K CA -0.556 55.682 56.287 -0.082 0.000 0.895 14 K CB 1.624 34.083 32.500 -0.068 0.000 1.060 14 K HN 0.739 nan 8.250 nan 0.000 0.448 15 Q N 2.041 121.740 119.800 -0.168 0.000 2.230 15 Q HA 0.340 4.680 4.340 -0.000 0.000 0.253 15 Q C -0.142 175.835 176.000 -0.038 0.000 0.919 15 Q CA -0.795 54.910 55.803 -0.163 0.000 0.908 15 Q CB 1.475 29.927 28.738 -0.476 0.000 1.245 15 Q HN 0.442 nan 8.270 nan 0.000 0.437 16 L N 2.299 123.571 121.223 0.082 0.000 2.506 16 L HA -0.033 4.307 4.340 -0.000 0.000 0.281 16 L C 0.448 177.449 176.870 0.218 0.000 1.228 16 L CA 0.331 55.239 54.840 0.114 0.000 0.850 16 L CB -0.022 42.095 42.059 0.097 0.000 1.110 16 L HN 0.478 nan 8.230 nan 0.000 0.496 17 Q N 0.934 120.809 119.800 0.123 0.000 2.587 17 Q HA 0.425 4.765 4.340 -0.000 0.000 0.293 17 Q C -0.849 175.195 176.000 0.072 0.000 1.083 17 Q CA -0.981 54.882 55.803 0.101 0.000 0.792 17 Q CB 2.035 30.799 28.738 0.043 0.000 1.484 17 Q HN 0.285 nan 8.270 nan 0.000 0.446 18 V N 1.223 121.157 119.914 0.034 0.000 2.557 18 V HA 0.228 4.348 4.120 -0.000 0.000 0.301 18 V C 1.376 177.490 176.094 0.034 0.000 1.026 18 V CA 2.170 64.488 62.300 0.031 0.000 1.137 18 V CB -0.004 31.824 31.823 0.009 0.000 0.917 18 V HN 1.073 nan 8.190 nan 0.000 0.484 19 G N 3.850 112.674 108.800 0.041 0.000 2.349 19 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.213 19 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.213 19 G C 0.054 174.968 174.900 0.023 0.000 1.044 19 G CA 0.004 45.121 45.100 0.028 0.000 0.633 19 G HN 0.632 nan 8.290 nan 0.000 0.506 20 D N 1.153 121.569 120.400 0.026 0.000 2.368 20 D HA 0.491 5.131 4.640 -0.000 0.000 0.240 20 D C 0.506 176.811 176.300 0.009 0.000 1.169 20 D CA 0.242 54.247 54.000 0.009 0.000 0.906 20 D CB 1.106 41.908 40.800 0.003 0.000 1.187 20 D HN 0.254 nan 8.370 nan 0.000 0.435 21 K N 0.122 120.511 120.400 -0.019 0.000 2.172 21 K HA 0.481 4.801 4.320 -0.000 0.000 0.276 21 K C -0.845 175.721 176.600 -0.056 0.000 1.013 21 K CA -0.593 55.680 56.287 -0.022 0.000 0.913 21 K CB 1.172 33.654 32.500 -0.030 0.000 1.055 21 K HN 0.385 nan 8.250 nan 0.000 0.461 22 A N 5.116 127.920 122.820 -0.026 0.000 2.524 22 A HA 0.194 4.514 4.320 -0.000 0.000 0.250 22 A C -0.226 177.314 177.584 -0.074 0.000 1.078 22 A CA -0.167 51.847 52.037 -0.037 0.000 0.761 22 A CB -0.438 18.611 19.000 0.081 0.000 1.012 22 A HN 0.756 nan 8.150 nan 0.000 0.500 23 L N 2.419 123.495 121.223 -0.246 0.000 2.416 23 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 23 L C 0.826 177.748 176.870 0.087 0.000 1.161 23 L CA -0.487 54.251 54.840 -0.171 0.000 0.845 23 L CB 0.294 42.107 42.059 -0.410 0.000 1.119 23 L HN 0.751 nan 8.230 nan 0.000 0.464 24 D N 1.957 122.339 120.400 -0.030 0.000 2.363 24 D HA 0.344 4.984 4.640 -0.000 0.000 0.240 24 D C -0.640 175.669 176.300 0.015 0.000 1.236 24 D CA 0.268 54.155 54.000 -0.188 0.000 0.927 24 D CB 0.694 41.397 40.800 -0.162 0.000 1.150 24 D HN 0.211 nan 8.370 nan 0.000 0.458 25 F N -2.017 118.030 119.950 0.162 0.000 2.773 25 F HA 0.459 4.985 4.527 -0.002 0.000 0.314 25 F C -1.004 174.852 175.800 0.093 0.000 1.160 25 F CA -1.234 56.870 58.000 0.173 0.000 0.920 25 F CB 1.139 40.311 39.000 0.287 0.000 1.323 25 F HN 0.103 nan 8.300 nan 0.000 0.457 26 S N 1.729 117.657 115.700 0.381 0.000 2.746 26 S HA 0.776 5.246 4.470 -0.000 0.000 0.273 26 S C -1.509 173.179 174.600 0.147 0.000 1.172 26 S CA -0.415 57.905 58.200 0.201 0.000 1.116 26 S CB 0.021 63.257 63.200 0.061 0.000 1.057 26 S HN 0.693 nan 8.310 nan 0.000 0.483 27 L N 2.968 124.280 121.223 0.149 0.000 2.333 27 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 27 L C 0.111 176.985 176.870 0.005 0.000 1.010 27 L CA -1.003 53.846 54.840 0.016 0.000 0.818 27 L CB 2.250 44.237 42.059 -0.121 0.000 1.306 27 L HN 0.384 nan 8.230 nan 0.000 0.430 28 T N 0.327 114.879 114.554 -0.004 0.000 2.780 28 T HA 0.191 4.541 4.350 -0.000 0.000 0.294 28 T C 0.253 174.957 174.700 0.006 0.000 0.949 28 T CA -0.108 62.003 62.100 0.019 0.000 1.074 28 T CB 1.352 70.289 68.868 0.114 0.000 0.910 28 T HN 0.596 nan 8.240 nan 0.000 0.501 29 T N 1.201 115.756 114.554 0.003 0.000 2.771 29 T HA 0.140 4.490 4.350 -0.000 0.000 0.290 29 T C 1.869 176.553 174.700 -0.025 0.000 1.005 29 T CA -0.216 61.883 62.100 -0.001 0.000 0.944 29 T CB 0.833 69.717 68.868 0.027 0.000 1.147 29 T HN 0.669 nan 8.240 nan 0.000 0.534 30 T N 0.298 114.845 114.554 -0.013 0.000 3.007 30 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 30 T C 0.780 175.477 174.700 -0.005 0.000 1.107 30 T CA 1.566 63.655 62.100 -0.017 0.000 1.118 30 T CB -0.561 68.321 68.868 0.024 0.000 0.889 30 T HN 0.729 nan 8.240 nan 0.000 0.506 31 D N 0.172 120.576 120.400 0.008 0.000 2.463 31 D HA 0.214 4.854 4.640 -0.000 0.000 0.224 31 D C 1.129 177.440 176.300 0.018 0.000 1.174 31 D CA -0.259 53.755 54.000 0.025 0.000 0.829 31 D CB -0.574 40.244 40.800 0.031 0.000 0.993 31 D HN 0.420 nan 8.370 nan 0.000 0.497 32 L N -0.950 120.265 121.223 -0.013 0.000 5.081 32 L HA -0.264 4.076 4.340 -0.000 0.000 0.423 32 L C 0.320 177.193 176.870 0.005 0.000 1.019 32 L CA 0.866 55.702 54.840 -0.007 0.000 1.223 32 L CB -2.274 39.804 42.059 0.031 0.000 1.940 32 L HN 0.369 nan 8.230 nan 0.000 0.675 33 S N -0.458 115.243 115.700 0.002 0.000 2.632 33 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 33 S C -0.108 174.484 174.600 -0.012 0.000 1.260 33 S CA -0.747 57.449 58.200 -0.007 0.000 1.010 33 S CB 2.599 65.796 63.200 -0.005 0.000 0.965 33 S HN 0.161 nan 8.310 nan 0.000 0.534 34 K N 0.803 121.186 120.400 -0.027 0.000 2.098 34 K HA 0.527 4.847 4.320 -0.000 0.000 0.261 34 K C -0.484 176.116 176.600 0.000 0.000 0.987 34 K CA -0.312 55.960 56.287 -0.025 0.000 0.916 34 K CB 0.646 33.110 32.500 -0.060 0.000 1.039 34 K HN 0.494 nan 8.250 nan 0.000 0.455 35 K N 0.689 121.121 120.400 0.054 0.000 2.422 35 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 35 K C -1.016 175.709 176.600 0.209 0.000 0.933 35 K CA -0.623 55.726 56.287 0.104 0.000 0.798 35 K CB 1.962 34.594 32.500 0.220 0.000 1.238 35 K HN 0.892 nan 8.250 nan 0.000 0.428 36 S N 0.682 116.449 115.700 0.111 0.000 2.740 36 S HA 0.361 4.831 4.470 -0.000 0.000 0.300 36 S C 0.732 175.279 174.600 -0.089 0.000 1.147 36 S CA -0.756 57.443 58.200 -0.001 0.000 0.871 36 S CB 1.022 64.166 63.200 -0.094 0.000 1.173 36 S HN 0.374 nan 8.310 nan 0.000 0.510 37 L N 1.403 122.331 121.223 -0.491 0.000 2.079 37 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 37 L C 2.746 179.593 176.870 -0.038 0.000 1.081 37 L CA 2.487 57.160 54.840 -0.279 0.000 0.752 37 L CB -1.495 40.300 42.059 -0.438 0.000 0.896 37 L HN 0.966 nan 8.230 nan 0.000 0.433 38 A N -0.893 121.855 122.820 -0.120 0.000 1.917 38 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 38 A C 1.968 179.456 177.584 -0.160 0.000 1.182 38 A CA 2.042 54.016 52.037 -0.105 0.000 0.633 38 A CB -0.930 18.005 19.000 -0.108 0.000 0.819 38 A HN 0.579 nan 8.150 nan 0.000 0.448 39 D N -1.308 118.907 120.400 -0.308 0.000 2.357 39 D HA -0.141 4.499 4.640 -0.000 0.000 0.216 39 D C 0.386 176.233 176.300 -0.755 0.000 0.973 39 D CA 1.116 54.771 54.000 -0.574 0.000 0.912 39 D CB -0.207 40.109 40.800 -0.807 0.000 0.900 39 D HN 0.642 nan 8.370 nan 0.000 0.501 40 F N 0.370 120.314 119.950 -0.011 0.000 2.683 40 F HA 0.160 4.687 4.527 -0.001 0.000 0.306 40 F C 0.767 176.563 175.800 -0.006 0.000 1.102 40 F CA -0.784 57.218 58.000 0.003 0.000 1.244 40 F CB 0.564 39.580 39.000 0.027 0.000 1.029 40 F HN -0.371 nan 8.300 nan 0.000 0.545 41 D N 0.626 121.068 120.400 0.070 0.000 2.419 41 D HA 0.199 4.839 4.640 -0.000 0.000 0.236 41 D C 1.420 177.748 176.300 0.046 0.000 1.165 41 D CA 1.724 55.751 54.000 0.045 0.000 0.882 41 D CB 0.930 41.730 40.800 0.000 0.000 1.201 41 D HN 0.448 nan 8.370 nan 0.000 0.443 42 G N 0.721 109.544 108.800 0.039 0.000 2.148 42 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 42 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 42 G C 0.153 175.082 174.900 0.048 0.000 0.981 42 G CA 0.389 45.510 45.100 0.034 0.000 0.670 42 G HN 0.414 nan 8.290 nan 0.000 0.528 43 K N -0.249 120.192 120.400 0.069 0.000 2.482 43 K HA 0.540 4.860 4.320 -0.000 0.000 0.257 43 K C -0.113 176.523 176.600 0.060 0.000 0.969 43 K CA -0.815 55.515 56.287 0.072 0.000 0.842 43 K CB 1.807 34.375 32.500 0.112 0.000 1.359 43 K HN 0.227 nan 8.250 nan 0.000 0.441 44 K N 1.562 121.987 120.400 0.041 0.000 2.110 44 K HA 0.405 4.725 4.320 -0.000 0.000 0.263 44 K C -0.630 175.977 176.600 0.011 0.000 0.975 44 K CA -0.762 55.542 56.287 0.028 0.000 0.895 44 K CB 0.886 33.397 32.500 0.019 0.000 1.060 44 K HN 0.254 nan 8.250 nan 0.000 0.448 45 K N 0.530 120.930 120.400 -0.000 0.000 2.375 45 K HA 0.410 4.730 4.320 -0.000 0.000 0.249 45 K C -1.270 175.301 176.600 -0.049 0.000 0.942 45 K CA -0.736 55.523 56.287 -0.046 0.000 0.806 45 K CB 2.220 34.678 32.500 -0.071 0.000 1.227 45 K HN 0.152 nan 8.250 nan 0.000 0.430 46 V N 3.319 123.170 119.914 -0.106 0.000 2.293 46 V HA 0.279 4.399 4.120 -0.000 0.000 0.275 46 V C -0.643 175.347 176.094 -0.172 0.000 1.021 46 V CA -0.700 61.511 62.300 -0.148 0.000 0.815 46 V CB 0.723 32.397 31.823 -0.249 0.000 1.025 46 V HN 0.602 nan 8.190 nan 0.000 0.448 47 L N 4.151 125.334 121.223 -0.065 0.000 2.325 47 L HA 0.374 4.713 4.340 -0.000 0.000 0.284 47 L C 0.518 177.374 176.870 -0.025 0.000 1.089 47 L CA 0.366 55.166 54.840 -0.067 0.000 0.836 47 L CB 1.245 43.292 42.059 -0.019 0.000 1.184 47 L HN 0.643 nan 8.230 nan 0.000 0.444 48 S N 3.710 119.320 115.700 -0.150 0.000 2.456 48 S HA 0.567 5.037 4.470 -0.000 0.000 0.316 48 S C -0.597 173.951 174.600 -0.085 0.000 1.089 48 S CA -0.605 57.523 58.200 -0.121 0.000 1.101 48 S CB 1.142 64.251 63.200 -0.151 0.000 0.995 48 S HN 0.284 nan 8.310 nan 0.000 0.468 49 V N 6.101 126.008 119.914 -0.011 0.000 2.459 49 V HA 0.698 4.818 4.120 -0.000 0.000 0.295 49 V C -0.072 176.012 176.094 -0.017 0.000 1.029 49 V CA -0.610 61.680 62.300 -0.016 0.000 0.874 49 V CB 1.367 33.260 31.823 0.117 0.000 0.985 49 V HN 0.801 nan 8.190 nan 0.000 0.438 50 V N 2.817 122.697 119.914 -0.056 0.000 2.962 50 V HA 0.606 4.726 4.120 -0.000 0.000 0.313 50 V C -2.479 173.574 176.094 -0.068 0.000 1.099 50 V CA -2.041 60.228 62.300 -0.051 0.000 0.971 50 V CB 2.057 33.842 31.823 -0.063 0.000 1.028 50 V HN 0.487 nan 8.190 nan 0.000 0.430 51 P HA -0.015 nan 4.420 nan 0.000 0.215 51 P C 0.390 177.651 177.300 -0.064 0.000 1.157 51 P CA 1.959 64.996 63.100 -0.105 0.000 0.868 51 P CB 0.192 31.811 31.700 -0.137 0.000 0.788 52 S N -2.117 113.555 115.700 -0.047 0.000 2.586 52 S HA 0.172 4.642 4.470 -0.000 0.000 0.296 52 S C 0.294 174.857 174.600 -0.061 0.000 1.120 52 S CA -0.692 57.479 58.200 -0.048 0.000 0.927 52 S CB -0.309 62.887 63.200 -0.005 0.000 1.114 52 S HN 0.018 nan 8.310 nan 0.000 0.453 53 I N 0.846 121.330 120.570 -0.143 0.000 3.241 53 I HA 0.296 4.466 4.170 -0.000 0.000 0.280 53 I C 0.939 177.049 176.117 -0.012 0.000 1.320 53 I CA 0.659 61.830 61.300 -0.215 0.000 1.413 53 I CB -0.148 37.456 38.000 -0.659 0.000 1.060 53 I HN 0.401 nan 8.210 nan 0.000 0.500 54 D N 1.745 122.162 120.400 0.029 0.000 2.325 54 D HA 0.095 4.735 4.640 -0.000 0.000 0.225 54 D C 0.614 176.963 176.300 0.081 0.000 1.096 54 D CA 0.531 54.584 54.000 0.088 0.000 0.844 54 D CB 0.397 41.238 40.800 0.069 0.000 0.925 54 D HN 0.558 nan 8.370 nan 0.000 0.513 55 T N -4.717 109.881 114.554 0.074 0.000 2.893 55 T HA 0.511 4.861 4.350 -0.000 0.000 0.291 55 T C 1.457 176.209 174.700 0.086 0.000 1.028 55 T CA -0.485 61.656 62.100 0.068 0.000 0.995 55 T CB 1.997 70.899 68.868 0.057 0.000 1.051 55 T HN -0.120 nan 8.240 nan 0.000 0.470 56 G N 1.491 110.336 108.800 0.075 0.000 2.631 56 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 56 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 56 G C 1.303 176.258 174.900 0.091 0.000 1.214 56 G CA 1.313 46.461 45.100 0.080 0.000 0.785 56 G HN 0.838 nan 8.290 nan 0.000 0.596 57 I N 0.333 120.951 120.570 0.081 0.000 2.226 57 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 57 I C 2.869 179.047 176.117 0.102 0.000 1.100 57 I CA 0.851 62.206 61.300 0.092 0.000 1.374 57 I CB -0.395 37.655 38.000 0.083 0.000 1.057 57 I HN 0.225 nan 8.210 nan 0.000 0.413 58 C N -0.359 118.988 119.300 0.079 0.000 2.435 58 C HA -0.128 4.331 4.460 -0.000 0.000 0.279 58 C C 3.286 178.309 174.990 0.054 0.000 1.321 58 C CA 1.257 60.302 59.018 0.045 0.000 1.752 58 C CB -0.984 26.756 27.740 -0.001 0.000 1.959 58 C HN 0.562 nan 8.230 nan 0.000 0.500 59 S N 0.296 116.078 115.700 0.137 0.000 2.371 59 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 59 S C 1.884 176.700 174.600 0.360 0.000 1.029 59 S CA 2.194 60.594 58.200 0.334 0.000 0.978 59 S CB -0.413 63.060 63.200 0.455 0.000 0.833 59 S HN 0.654 nan 8.310 nan 0.000 0.466 60 T N 1.753 116.436 114.554 0.216 0.000 2.777 60 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 60 T C 1.896 176.694 174.700 0.163 0.000 1.040 60 T CA 1.597 63.786 62.100 0.148 0.000 1.141 60 T CB -0.395 68.522 68.868 0.082 0.000 0.868 60 T HN 0.567 nan 8.240 nan 0.000 0.444 61 Q N 0.429 120.364 119.800 0.225 0.000 2.030 61 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 61 Q C 2.276 178.450 176.000 0.289 0.000 0.986 61 Q CA 2.005 57.976 55.803 0.279 0.000 0.843 61 Q CB -0.292 28.560 28.738 0.190 0.000 0.904 61 Q HN 0.437 nan 8.270 nan 0.000 0.420 62 T N 0.462 115.154 114.554 0.230 0.000 2.708 62 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 62 T C 1.697 176.623 174.700 0.377 0.000 1.037 62 T CA 1.538 63.759 62.100 0.202 0.000 1.146 62 T CB -0.316 68.418 68.868 -0.223 0.000 0.865 62 T HN 0.276 nan 8.240 nan 0.000 0.435 63 R N 1.443 122.235 120.500 0.486 0.000 2.075 63 R HA 0.007 4.347 4.340 -0.000 0.000 0.230 63 R C 2.474 178.880 176.300 0.177 0.000 1.140 63 R CA 1.790 58.111 56.100 0.369 0.000 0.928 63 R CB -0.518 29.920 30.300 0.229 0.000 0.834 63 R HN 0.278 nan 8.270 nan 0.000 0.429 64 R N -1.083 119.452 120.500 0.059 0.000 2.103 64 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 64 R C 2.071 178.390 176.300 0.031 0.000 1.142 64 R CA 1.984 58.021 56.100 -0.105 0.000 0.960 64 R CB -0.421 29.595 30.300 -0.473 0.000 0.858 64 R HN 0.257 nan 8.270 nan 0.000 0.439 65 F N 1.218 121.274 119.950 0.177 0.000 2.134 65 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 65 F C 2.290 178.148 175.800 0.095 0.000 1.097 65 F CA 1.195 59.294 58.000 0.165 0.000 1.264 65 F CB -0.669 38.430 39.000 0.164 0.000 1.001 65 F HN 0.123 nan 8.300 nan 0.000 0.479 66 N N 0.103 118.985 118.700 0.302 0.000 2.120 66 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 66 N C 1.822 177.413 175.510 0.136 0.000 1.024 66 N CA 1.195 54.360 53.050 0.190 0.000 0.852 66 N CB -0.142 38.463 38.487 0.197 0.000 1.003 66 N HN 0.347 nan 8.380 nan 0.000 0.424 67 E N 1.222 121.492 120.200 0.116 0.000 2.016 67 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 67 E C 1.427 178.062 176.600 0.059 0.000 0.985 67 E CA 0.763 57.201 56.400 0.063 0.000 0.802 67 E CB -0.315 29.399 29.700 0.024 0.000 0.762 67 E HN 0.443 nan 8.360 nan 0.000 0.448 68 E N 0.213 120.453 120.200 0.067 0.000 2.515 68 E HA -0.058 4.292 4.350 -0.000 0.000 0.201 68 E C 1.281 177.939 176.600 0.095 0.000 1.071 68 E CA 0.247 56.686 56.400 0.066 0.000 0.880 68 E CB 0.119 29.850 29.700 0.052 0.000 0.828 68 E HN 0.151 nan 8.360 nan 0.000 0.540 69 L N -1.260 120.029 121.223 0.110 0.000 3.135 69 L HA 0.285 4.625 4.340 -0.000 0.000 0.279 69 L C 1.790 178.696 176.870 0.060 0.000 1.200 69 L CA -0.119 54.773 54.840 0.086 0.000 1.016 69 L CB 0.478 42.595 42.059 0.097 0.000 1.391 69 L HN 0.032 nan 8.230 nan 0.000 0.588 70 A N 0.505 123.361 122.820 0.060 0.000 1.972 70 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 70 A C 2.021 179.626 177.584 0.036 0.000 1.169 70 A CA 1.670 53.736 52.037 0.047 0.000 0.635 70 A CB -0.694 18.333 19.000 0.045 0.000 0.810 70 A HN 0.386 nan 8.150 nan 0.000 0.446 71 G N -1.310 107.509 108.800 0.031 0.000 3.210 71 G HA2 0.360 4.319 3.960 -0.000 0.000 0.220 71 G HA3 0.360 4.319 3.960 -0.000 0.000 0.220 71 G C 0.034 174.948 174.900 0.023 0.000 1.200 71 G CA -0.078 45.036 45.100 0.024 0.000 0.834 71 G HN 0.313 nan 8.290 nan 0.000 0.524 72 L N 1.716 122.954 121.223 0.025 0.000 2.276 72 L HA 0.400 4.740 4.340 -0.000 0.000 0.286 72 L C -0.722 176.161 176.870 0.021 0.000 1.024 72 L CA -1.042 53.811 54.840 0.021 0.000 0.826 72 L CB 1.094 43.166 42.059 0.020 0.000 1.211 72 L HN -0.024 nan 8.230 nan 0.000 0.422 73 D N 4.524 124.936 120.400 0.019 0.000 2.362 73 D HA 0.130 4.770 4.640 -0.000 0.000 0.242 73 D C 0.556 176.869 176.300 0.022 0.000 1.132 73 D CA 0.181 54.193 54.000 0.021 0.000 0.907 73 D CB 0.645 41.456 40.800 0.018 0.000 1.195 73 D HN 0.577 nan 8.370 nan 0.000 0.429 74 N N -0.663 118.053 118.700 0.027 0.000 2.815 74 N HA -0.162 4.578 4.740 -0.000 0.000 0.247 74 N C -0.507 175.021 175.510 0.031 0.000 1.030 74 N CA 1.023 54.091 53.050 0.030 0.000 0.881 74 N CB -1.182 37.319 38.487 0.024 0.000 1.134 74 N HN 0.365 nan 8.380 nan 0.000 0.582 75 T N 0.557 115.127 114.554 0.027 0.000 2.824 75 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 75 T C -0.327 174.382 174.700 0.015 0.000 0.993 75 T CA -0.442 61.668 62.100 0.017 0.000 0.967 75 T CB 3.108 71.980 68.868 0.006 0.000 0.960 75 T HN -0.021 nan 8.240 nan 0.000 0.441 76 V N 3.453 123.365 119.914 -0.004 0.000 2.769 76 V HA 0.622 4.742 4.120 -0.000 0.000 0.312 76 V C -0.863 175.176 176.094 -0.092 0.000 1.061 76 V CA -0.624 61.661 62.300 -0.024 0.000 0.931 76 V CB 2.162 33.984 31.823 -0.002 0.000 1.010 76 V HN 0.725 nan 8.190 nan 0.000 0.433 77 V N 7.464 127.328 119.914 -0.084 0.000 2.311 77 V HA 0.428 4.547 4.120 -0.000 0.000 0.275 77 V C -0.116 175.879 176.094 -0.165 0.000 1.022 77 V CA -0.385 61.846 62.300 -0.116 0.000 0.830 77 V CB 1.082 32.880 31.823 -0.041 0.000 1.012 77 V HN 0.591 nan 8.190 nan 0.000 0.452 78 L N 4.547 125.617 121.223 -0.254 0.000 2.275 78 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 78 L C 0.348 177.048 176.870 -0.284 0.000 1.046 78 L CA -0.027 54.622 54.840 -0.319 0.000 0.805 78 L CB 1.489 43.273 42.059 -0.457 0.000 1.193 78 L HN 0.495 nan 8.230 nan 0.000 0.426 79 T N 2.921 117.317 114.554 -0.264 0.000 2.794 79 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 79 T C -0.245 174.245 174.700 -0.350 0.000 0.987 79 T CA -0.364 61.579 62.100 -0.261 0.000 0.993 79 T CB 1.869 70.601 68.868 -0.227 0.000 0.939 79 T HN 0.206 nan 8.240 nan 0.000 0.449 80 V N 3.601 123.277 119.914 -0.396 0.000 2.531 80 V HA 0.805 4.925 4.120 -0.000 0.000 0.301 80 V C -0.053 175.842 176.094 -0.332 0.000 1.034 80 V CA -0.666 61.326 62.300 -0.514 0.000 0.865 80 V CB 1.619 32.843 31.823 -0.998 0.000 0.995 80 V HN 1.066 nan 8.190 nan 0.000 0.424 84 L N 1.416 122.606 121.223 -0.055 0.000 2.464 84 L HA 0.150 4.490 4.340 -0.000 0.000 0.264 84 L C -1.183 175.538 176.870 -0.248 0.000 1.199 84 L CA -1.286 53.423 54.840 -0.218 0.000 0.818 84 L CB 0.342 42.293 42.059 -0.180 0.000 1.102 84 L HN 0.152 nan 8.230 nan 0.000 0.473 85 P HA -0.197 nan 4.420 nan 0.000 0.217 85 P C 1.215 178.328 177.300 -0.312 0.000 1.151 85 P CA 1.570 64.432 63.100 -0.397 0.000 0.849 85 P CB 0.095 31.463 31.700 -0.554 0.000 0.787 86 F N -0.441 119.485 119.950 -0.040 0.000 2.216 86 F HA -0.069 4.457 4.527 -0.002 0.000 0.300 86 F C 2.404 178.213 175.800 0.016 0.000 1.085 86 F CA 0.991 58.985 58.000 -0.011 0.000 1.326 86 F CB -1.752 37.232 39.000 -0.026 0.000 1.027 86 F HN -0.095 nan 8.300 nan 0.000 0.497 87 A N -0.208 122.696 122.820 0.140 0.000 1.897 87 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 87 A C 2.175 179.829 177.584 0.116 0.000 1.181 87 A CA 1.270 53.377 52.037 0.116 0.000 0.620 87 A CB -0.735 18.306 19.000 0.069 0.000 0.821 87 A HN 0.419 nan 8.150 nan 0.000 0.443 88 Q N -0.576 119.251 119.800 0.046 0.000 2.119 88 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 88 Q C 2.141 178.238 176.000 0.162 0.000 0.972 88 Q CA 1.593 57.424 55.803 0.046 0.000 0.847 88 Q CB -0.151 28.554 28.738 -0.055 0.000 0.903 88 Q HN 0.720 nan 8.270 nan 0.000 0.433 89 K N 1.283 121.758 120.400 0.124 0.000 2.025 89 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 89 K C 2.180 178.881 176.600 0.168 0.000 1.049 89 K CA 1.245 57.616 56.287 0.140 0.000 0.933 89 K CB -0.062 32.513 32.500 0.125 0.000 0.714 89 K HN -0.000 nan 8.250 nan 0.000 0.438 90 R N -0.315 120.288 120.500 0.172 0.000 2.091 90 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 90 R C 2.108 178.513 176.300 0.175 0.000 1.136 90 R CA 2.028 58.216 56.100 0.148 0.000 0.959 90 R CB -0.627 29.756 30.300 0.139 0.000 0.856 90 R HN 0.446 nan 8.270 nan 0.000 0.437 91 W N 0.981 122.298 121.300 0.028 0.000 2.332 91 W HA -0.298 4.362 4.660 0.001 0.000 0.321 91 W C 2.331 178.862 176.519 0.019 0.000 1.219 91 W CA 1.953 59.310 57.345 0.021 0.000 1.277 91 W CB -0.817 28.654 29.460 0.019 0.000 1.161 91 W HN 0.168 nan 8.180 nan 0.000 0.476 92 C N 0.656 120.196 119.300 0.401 0.000 2.376 92 C HA -0.229 4.231 4.460 -0.000 0.000 0.275 92 C C 2.950 177.924 174.990 -0.026 0.000 1.200 92 C CA 1.734 60.866 59.018 0.190 0.000 1.756 92 C CB -1.800 26.081 27.740 0.234 0.000 2.050 92 C HN 0.661 nan 8.230 nan 0.000 0.460 93 G N 0.073 108.883 108.800 0.017 0.000 2.446 93 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 93 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 93 G C 1.879 176.729 174.900 -0.084 0.000 1.168 93 G CA 1.261 46.349 45.100 -0.020 0.000 0.771 93 G HN 0.679 nan 8.290 nan 0.000 0.551 94 A N 0.473 123.221 122.820 -0.120 0.000 1.933 94 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 94 A C 2.153 179.581 177.584 -0.259 0.000 1.175 94 A CA 1.840 53.777 52.037 -0.166 0.000 0.628 94 A CB -0.209 18.694 19.000 -0.162 0.000 0.814 94 A HN 0.299 nan 8.150 nan 0.000 0.444 95 E N -1.097 118.843 120.200 -0.434 0.000 2.481 95 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 95 E C 1.214 177.644 176.600 -0.284 0.000 1.047 95 E CA 0.636 56.742 56.400 -0.491 0.000 0.867 95 E CB -0.354 28.760 29.700 -0.977 0.000 0.858 95 E HN 0.787 nan 8.360 nan 0.000 0.513 96 G N 1.653 110.339 108.800 -0.189 0.000 2.198 96 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.260 96 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.260 96 G C 0.381 175.236 174.900 -0.075 0.000 1.025 96 G CA 0.370 45.407 45.100 -0.105 0.000 0.769 96 G HN 0.313 nan 8.290 nan 0.000 0.507 97 L N 0.333 121.509 121.223 -0.077 0.000 3.030 97 L HA 0.259 4.599 4.340 -0.000 0.000 0.252 97 L C 1.016 177.928 176.870 0.070 0.000 1.316 97 L CA -0.625 54.221 54.840 0.009 0.000 0.975 97 L CB 0.349 42.435 42.059 0.046 0.000 1.357 97 L HN 0.049 nan 8.230 nan 0.000 0.534 98 D N 0.496 120.922 120.400 0.044 0.000 2.265 98 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 98 D C 1.172 177.517 176.300 0.074 0.000 0.977 98 D CA 1.182 55.219 54.000 0.062 0.000 0.871 98 D CB 0.305 41.128 40.800 0.039 0.000 0.925 98 D HN 0.468 nan 8.370 nan 0.000 0.485 99 N N 0.621 119.364 118.700 0.070 0.000 2.422 99 N HA 0.047 4.787 4.740 -0.000 0.000 0.181 99 N C 0.631 176.194 175.510 0.089 0.000 1.080 99 N CA -0.005 53.088 53.050 0.071 0.000 0.893 99 N CB 0.309 38.830 38.487 0.058 0.000 0.973 99 N HN 0.027 nan 8.380 nan 0.000 0.456 100 A N 1.441 124.331 122.820 0.117 0.000 2.561 100 A HA 0.178 4.498 4.320 -0.000 0.000 0.234 100 A C 0.813 178.454 177.584 0.094 0.000 1.055 100 A CA 0.089 52.204 52.037 0.130 0.000 0.756 100 A CB -0.009 19.128 19.000 0.229 0.000 0.986 100 A HN 0.128 nan 8.150 nan 0.000 0.505 104 S N 0.029 115.662 115.700 -0.111 0.000 2.501 104 S HA 0.453 4.923 4.470 -0.000 0.000 0.301 104 S C -0.390 174.219 174.600 0.016 0.000 1.096 104 S CA -0.323 57.867 58.200 -0.018 0.000 1.063 104 S CB 1.644 64.914 63.200 0.116 0.000 1.042 104 S HN 0.741 nan 8.310 nan 0.000 0.494 105 D N 2.270 122.689 120.400 0.031 0.000 2.501 105 D HA 0.154 4.793 4.640 -0.000 0.000 0.226 105 D C 1.109 177.511 176.300 0.169 0.000 1.198 105 D CA -0.287 53.752 54.000 0.064 0.000 0.830 105 D CB -0.122 40.714 40.800 0.060 0.000 1.014 105 D HN 0.693 nan 8.370 nan 0.000 0.496 106 Y N -1.001 119.395 120.300 0.160 0.000 2.224 106 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 106 Y C 1.663 177.715 175.900 0.253 0.000 1.146 106 Y CA 0.792 59.031 58.100 0.232 0.000 1.182 106 Y CB -0.787 37.756 38.460 0.138 0.000 0.983 106 Y HN 0.020 nan 8.280 nan 0.000 0.524 107 F N 1.386 120.596 119.950 -1.233 0.000 2.095 107 F HA -0.200 4.329 4.527 0.003 0.000 0.298 107 F C 1.762 177.347 175.800 -0.357 0.000 1.104 107 F CA 2.422 59.880 58.000 -0.903 0.000 1.232 107 F CB -0.114 38.417 39.000 -0.780 0.000 0.987 107 F HN 0.152 nan 8.300 nan 0.000 0.475 108 D N -3.336 117.066 120.400 0.003 0.000 2.461 108 D HA 0.043 4.683 4.640 -0.000 0.000 0.266 108 D C 0.206 176.521 176.300 0.024 0.000 1.085 108 D CA 0.591 54.585 54.000 -0.009 0.000 0.887 108 D CB 0.335 41.240 40.800 0.175 0.000 1.309 108 D HN 0.222 nan 8.370 nan 0.000 0.498 109 H N -0.724 118.356 119.070 0.017 0.000 3.428 109 H HA -0.161 4.398 4.556 0.005 0.000 0.204 109 H C 1.647 177.003 175.328 0.046 0.000 1.078 109 H CA 0.757 56.814 56.048 0.015 0.000 1.183 109 H CB -2.231 27.488 29.762 -0.071 0.000 1.132 109 H HN 0.180 nan 8.280 nan 0.000 0.323 110 S N -0.790 115.028 115.700 0.197 0.000 2.368 110 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 110 S C 1.954 176.668 174.600 0.191 0.000 1.030 110 S CA 1.290 59.588 58.200 0.163 0.000 0.999 110 S CB -0.566 62.730 63.200 0.160 0.000 0.844 110 S HN 0.386 nan 8.310 nan 0.000 0.459 111 F N 3.335 123.341 119.950 0.094 0.000 2.075 111 F HA 0.112 4.638 4.527 -0.001 0.000 0.297 111 F C 2.458 178.309 175.800 0.085 0.000 1.113 111 F CA 1.405 59.447 58.000 0.071 0.000 1.218 111 F CB -1.100 37.818 39.000 -0.137 0.000 0.984 111 F HN 0.261 nan 8.300 nan 0.000 0.472 112 G N 0.238 109.083 108.800 0.076 0.000 2.440 112 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 112 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 112 G C 1.833 176.723 174.900 -0.017 0.000 1.154 112 G CA 0.874 45.969 45.100 -0.009 0.000 0.767 112 G HN 0.352 nan 8.290 nan 0.000 0.552 113 R N 0.103 120.618 120.500 0.025 0.000 2.073 113 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 113 R C 2.257 178.559 176.300 0.004 0.000 1.120 113 R CA 1.310 57.425 56.100 0.025 0.000 0.967 113 R CB -0.237 30.085 30.300 0.037 0.000 0.862 113 R HN 0.223 nan 8.270 nan 0.000 0.436 114 D N -0.119 120.286 120.400 0.008 0.000 2.117 114 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 114 D C 1.443 177.674 176.300 -0.114 0.000 0.987 114 D CA 1.430 55.413 54.000 -0.028 0.000 0.829 114 D CB -0.184 40.636 40.800 0.033 0.000 0.961 114 D HN 0.306 nan 8.370 nan 0.000 0.460 115 Y N 0.009 120.118 120.300 -0.319 0.000 2.511 115 Y HA 0.292 4.842 4.550 -0.001 0.000 0.279 115 Y C 1.168 176.953 175.900 -0.191 0.000 1.157 115 Y CA 0.272 58.183 58.100 -0.315 0.000 1.300 115 Y CB 0.259 38.346 38.460 -0.622 0.000 1.052 115 Y HN -0.076 nan 8.280 nan 0.000 0.529 116 A N 0.326 123.134 122.820 -0.020 0.000 2.846 116 A HA -0.233 4.087 4.320 -0.000 0.000 0.287 116 A C 0.572 178.102 177.584 -0.091 0.000 1.469 116 A CA 1.043 53.066 52.037 -0.023 0.000 0.757 116 A CB -2.013 16.941 19.000 -0.076 0.000 1.033 116 A HN 0.589 nan 8.150 nan 0.000 0.516 117 L N -1.617 119.603 121.223 -0.004 0.000 2.731 117 L HA 0.297 4.637 4.340 -0.000 0.000 0.240 117 L C 0.706 177.723 176.870 0.244 0.000 1.120 117 L CA -0.247 54.603 54.840 0.017 0.000 0.913 117 L CB 0.442 42.533 42.059 0.054 0.000 1.213 117 L HN 0.538 nan 8.230 nan 0.000 0.515 118 L N 1.779 123.139 121.223 0.229 0.000 2.385 118 L HA 0.227 4.566 4.340 -0.000 0.000 0.281 118 L C 0.174 177.223 176.870 0.299 0.000 1.106 118 L CA 0.198 55.148 54.840 0.185 0.000 0.856 118 L CB 0.189 42.271 42.059 0.038 0.000 1.186 118 L HN -0.033 nan 8.230 nan 0.000 0.453 119 I N 5.931 126.637 120.570 0.226 0.000 2.587 119 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 119 I C 1.207 177.369 176.117 0.074 0.000 1.134 119 I CA -0.061 61.231 61.300 -0.014 0.000 1.410 119 I CB 0.227 38.246 38.000 0.032 0.000 1.392 119 I HN 0.676 nan 8.210 nan 0.000 0.545 120 N N 4.924 123.594 118.700 -0.051 0.000 2.149 120 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 120 N C 1.318 176.795 175.510 -0.055 0.000 1.019 120 N CA 1.388 54.465 53.050 0.045 0.000 0.857 120 N CB 0.005 38.473 38.487 -0.033 0.000 0.997 120 N HN 0.581 nan 8.380 nan 0.000 0.426 121 E N -1.150 118.956 120.200 -0.155 0.000 2.285 121 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 121 E C 0.831 177.029 176.600 -0.670 0.000 0.997 121 E CA 0.669 56.823 56.400 -0.410 0.000 0.845 121 E CB -0.084 29.361 29.700 -0.425 0.000 0.782 121 E HN 0.521 nan 8.360 nan 0.000 0.491 122 W N -2.164 119.127 121.300 -0.014 0.000 2.413 122 W HA 0.217 4.878 4.660 0.001 0.000 0.288 122 W C -0.161 176.400 176.519 0.070 0.000 0.958 122 W CA -0.395 56.959 57.345 0.016 0.000 1.333 122 W CB 0.547 30.056 29.460 0.082 0.000 1.002 122 W HN -0.039 nan 8.180 nan 0.000 0.562 123 H N 0.046 119.199 119.070 0.137 0.000 2.791 123 H HA -0.141 4.414 4.556 -0.002 0.000 0.302 123 H C -0.284 175.028 175.328 -0.027 0.000 1.198 123 H CA 0.689 56.760 56.048 0.039 0.000 1.145 123 H CB -1.944 27.851 29.762 0.056 0.000 1.385 123 H HN 0.108 nan 8.280 nan 0.000 0.409 124 L N -0.260 121.035 121.223 0.120 0.000 2.303 124 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 124 L C 0.665 177.525 176.870 -0.016 0.000 1.011 124 L CA -1.147 53.691 54.840 -0.003 0.000 0.818 124 L CB 1.669 43.682 42.059 -0.077 0.000 1.326 124 L HN -0.020 nan 8.230 nan 0.000 0.435 125 L N 1.485 122.692 121.223 -0.028 0.000 2.305 125 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 125 L C 0.444 177.321 176.870 0.012 0.000 1.085 125 L CA -0.444 54.419 54.840 0.038 0.000 0.813 125 L CB 1.354 43.450 42.059 0.063 0.000 1.157 125 L HN 0.660 nan 8.230 nan 0.000 0.436 126 A N 4.127 127.014 122.820 0.113 0.000 2.407 126 A HA 0.237 4.557 4.320 -0.000 0.000 0.248 126 A C 0.324 177.947 177.584 0.065 0.000 1.082 126 A CA -0.334 51.769 52.037 0.110 0.000 0.785 126 A CB 0.209 19.388 19.000 0.298 0.000 1.020 126 A HN 0.836 nan 8.150 nan 0.000 0.489 127 R N 0.689 121.212 120.500 0.039 0.000 2.484 127 R HA 0.401 4.740 4.340 -0.000 0.000 0.293 127 R C -0.118 176.176 176.300 -0.011 0.000 1.023 127 R CA 0.876 56.986 56.100 0.018 0.000 1.037 127 R CB 0.026 30.339 30.300 0.020 0.000 0.951 127 R HN 0.952 nan 8.270 nan 0.000 0.418 128 A N 3.218 126.006 122.820 -0.054 0.000 2.610 128 A HA 0.622 4.942 4.320 -0.000 0.000 0.291 128 A C -1.636 175.811 177.584 -0.228 0.000 1.086 128 A CA -0.674 51.219 52.037 -0.239 0.000 0.677 128 A CB 2.032 20.852 19.000 -0.299 0.000 1.278 128 A HN 0.439 nan 8.150 nan 0.000 0.414 129 V N 0.648 120.288 119.914 -0.457 0.000 2.668 129 V HA 0.626 4.746 4.120 -0.000 0.000 0.304 129 V C -1.530 174.319 176.094 -0.408 0.000 1.071 129 V CA -0.287 61.854 62.300 -0.266 0.000 0.894 129 V CB 1.367 33.122 31.823 -0.114 0.000 1.008 129 V HN 0.729 nan 8.190 nan 0.000 0.425 130 F N 2.928 122.813 119.950 -0.108 0.000 2.561 130 F HA 0.800 5.327 4.527 0.000 0.000 0.321 130 F C -0.040 175.768 175.800 0.014 0.000 1.065 130 F CA -1.161 56.821 58.000 -0.030 0.000 0.934 130 F CB 2.250 41.249 39.000 -0.002 0.000 1.215 130 F HN 0.151 nan 8.300 nan 0.000 0.471 131 V N 4.135 124.219 119.914 0.285 0.000 2.398 131 V HA 0.382 4.502 4.120 -0.000 0.000 0.282 131 V C -0.543 175.641 176.094 0.150 0.000 1.014 131 V CA -0.623 61.769 62.300 0.154 0.000 0.838 131 V CB 1.199 33.088 31.823 0.111 0.000 1.018 131 V HN 0.525 nan 8.190 nan 0.000 0.432 132 L N 2.568 123.857 121.223 0.110 0.000 2.343 132 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 132 L C 0.199 177.106 176.870 0.060 0.000 1.056 132 L CA -0.541 54.355 54.840 0.093 0.000 0.804 132 L CB 1.286 43.396 42.059 0.085 0.000 1.203 132 L HN 0.454 nan 8.230 nan 0.000 0.440 133 D N 0.165 120.598 120.400 0.055 0.000 2.440 133 D HA 0.135 4.775 4.640 -0.000 0.000 0.269 133 D C 1.079 177.402 176.300 0.038 0.000 1.249 133 D CA -0.137 53.888 54.000 0.041 0.000 1.055 133 D CB 1.057 41.879 40.800 0.037 0.000 1.104 133 D HN 0.590 nan 8.370 nan 0.000 0.561 134 T N -0.706 113.867 114.554 0.032 0.000 2.867 134 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 134 T C 0.553 175.269 174.700 0.028 0.000 1.057 134 T CA 1.060 63.179 62.100 0.032 0.000 1.136 134 T CB -0.195 68.689 68.868 0.026 0.000 0.874 134 T HN 0.387 nan 8.240 nan 0.000 0.466 135 D N 1.513 121.927 120.400 0.023 0.000 2.352 135 D HA 0.044 4.684 4.640 -0.000 0.000 0.232 135 D C 0.493 176.804 176.300 0.018 0.000 1.055 135 D CA 0.078 54.088 54.000 0.016 0.000 0.891 135 D CB -0.248 40.560 40.800 0.013 0.000 0.897 135 D HN 0.224 nan 8.370 nan 0.000 0.529 136 N N 0.146 118.863 118.700 0.029 0.000 2.782 136 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 136 N C -0.612 174.920 175.510 0.037 0.000 1.101 136 N CA 0.751 53.822 53.050 0.035 0.000 0.764 136 N CB -1.794 36.705 38.487 0.020 0.000 1.122 136 N HN 0.164 nan 8.380 nan 0.000 0.561 137 T N 1.329 115.906 114.554 0.039 0.000 2.817 137 T HA 0.451 4.801 4.350 -0.000 0.000 0.293 137 T C 1.177 175.918 174.700 0.070 0.000 0.964 137 T CA -0.393 61.732 62.100 0.042 0.000 1.085 137 T CB 1.114 70.002 68.868 0.033 0.000 0.921 137 T HN 0.065 nan 8.240 nan 0.000 0.502 138 I N 4.399 125.022 120.570 0.088 0.000 2.421 138 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 138 I C 1.451 177.633 176.117 0.108 0.000 1.089 138 I CA -0.264 61.117 61.300 0.135 0.000 1.354 138 I CB 0.511 38.625 38.000 0.190 0.000 1.413 138 I HN 0.429 nan 8.210 nan 0.000 0.513 139 R N 4.911 125.484 120.500 0.122 0.000 2.308 139 R HA 0.178 4.517 4.340 -0.000 0.000 0.202 139 R C -0.616 175.785 176.300 0.168 0.000 0.898 139 R CA 0.129 56.297 56.100 0.114 0.000 1.046 139 R CB 0.221 30.579 30.300 0.097 0.000 1.026 139 R HN 0.646 nan 8.270 nan 0.000 0.512 140 Y N -0.026 120.283 120.300 0.015 0.000 2.480 140 Y HA 0.408 4.958 4.550 -0.000 0.000 0.329 140 Y C -1.493 174.352 175.900 -0.092 0.000 1.127 140 Y CA -1.374 56.707 58.100 -0.032 0.000 1.037 140 Y CB 1.626 40.062 38.460 -0.039 0.000 1.320 140 Y HN -0.187 nan 8.280 nan 0.000 0.446 141 V N 2.059 121.422 119.914 -0.918 0.000 3.012 141 V HA 0.708 4.828 4.120 -0.000 0.000 0.307 141 V C -1.385 174.038 176.094 -1.119 0.000 1.166 141 V CA -0.896 60.830 62.300 -0.956 0.000 0.974 141 V CB 2.032 33.449 31.823 -0.677 0.000 1.040 141 V HN 0.841 nan 8.190 nan 0.000 0.428 142 E N 1.701 121.284 120.200 -1.028 0.000 2.294 142 E HA 0.423 4.773 4.350 -0.000 0.000 0.272 142 E C -2.231 173.947 176.600 -0.703 0.000 0.896 142 E CA -0.492 55.507 56.400 -0.667 0.000 0.802 142 E CB 2.019 31.496 29.700 -0.372 0.000 1.267 142 E HN 0.840 nan 8.360 nan 0.000 0.406 143 Y N 2.788 122.927 120.300 -0.268 0.000 2.700 143 Y HA 0.205 4.755 4.550 -0.000 0.000 0.333 143 Y C 0.261 176.094 175.900 -0.112 0.000 1.036 143 Y CA -0.714 57.265 58.100 -0.203 0.000 1.287 143 Y CB 1.135 39.475 38.460 -0.200 0.000 1.132 143 Y HN 0.221 nan 8.280 nan 0.000 0.510 144 V N 4.179 124.090 119.914 -0.005 0.000 2.475 144 V HA -0.147 3.972 4.120 -0.000 0.000 0.292 144 V C 0.904 177.046 176.094 0.080 0.000 1.003 144 V CA 0.412 62.725 62.300 0.022 0.000 1.120 144 V CB 0.244 32.070 31.823 0.005 0.000 0.937 144 V HN 0.770 nan 8.190 nan 0.000 0.476 145 D N 3.440 123.887 120.400 0.077 0.000 2.097 145 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 145 D C 1.225 177.593 176.300 0.113 0.000 0.989 145 D CA 1.446 55.505 54.000 0.099 0.000 0.827 145 D CB -0.036 40.809 40.800 0.074 0.000 0.966 145 D HN 0.643 nan 8.370 nan 0.000 0.456 146 N N 0.863 119.618 118.700 0.091 0.000 2.602 146 N HA 0.069 4.809 4.740 -0.000 0.000 0.238 146 N C 0.902 176.481 175.510 0.114 0.000 1.084 146 N CA -0.050 53.058 53.050 0.098 0.000 0.952 146 N CB -0.088 38.439 38.487 0.067 0.000 1.244 146 N HN 0.023 nan 8.380 nan 0.000 0.512 147 I N 1.622 122.293 120.570 0.169 0.000 2.399 147 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 147 I C 0.764 176.994 176.117 0.188 0.000 1.146 147 I CA 0.996 62.407 61.300 0.185 0.000 1.412 147 I CB -0.223 37.926 38.000 0.248 0.000 1.076 147 I HN 0.576 nan 8.210 nan 0.000 0.432 148 N N 0.790 119.592 118.700 0.170 0.000 2.416 148 N HA 0.016 4.756 4.740 -0.000 0.000 0.215 148 N C -0.244 175.306 175.510 0.067 0.000 1.208 148 N CA -0.161 52.951 53.050 0.103 0.000 0.834 148 N CB 0.210 38.709 38.487 0.020 0.000 1.072 148 N HN 0.299 nan 8.380 nan 0.000 0.472 149 S N -0.733 115.010 115.700 0.071 0.000 2.588 149 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 149 S C -0.585 174.045 174.600 0.049 0.000 1.130 149 S CA -1.183 57.050 58.200 0.055 0.000 0.855 149 S CB 1.676 64.903 63.200 0.046 0.000 1.116 149 S HN 0.260 nan 8.310 nan 0.000 0.472 150 E N 1.355 121.590 120.200 0.057 0.000 2.404 150 E HA 0.425 4.775 4.350 -0.000 0.000 0.261 150 E C -2.210 174.359 176.600 -0.051 0.000 1.074 150 E CA -1.389 55.042 56.400 0.051 0.000 0.917 150 E CB -0.319 29.490 29.700 0.182 0.000 0.965 150 E HN 0.475 nan 8.360 nan 0.000 0.433 151 P HA 0.008 nan 4.420 nan 0.000 0.293 151 P C -0.739 176.356 177.300 -0.341 0.000 1.304 151 P CA -0.563 62.362 63.100 -0.293 0.000 0.767 151 P CB 0.441 31.927 31.700 -0.357 0.000 1.247 152 N N -0.082 118.500 118.700 -0.196 0.000 2.521 152 N HA 0.122 4.862 4.740 -0.000 0.000 0.236 152 N C 0.678 176.146 175.510 -0.070 0.000 1.067 152 N CA -0.241 52.771 53.050 -0.063 0.000 0.939 152 N CB -0.591 37.926 38.487 0.050 0.000 1.201 152 N HN 0.160 nan 8.380 nan 0.000 0.511 153 F N 1.536 121.497 119.950 0.019 0.000 2.113 153 F HA -0.083 4.444 4.527 0.000 0.000 0.297 153 F C 2.190 178.022 175.800 0.053 0.000 1.103 153 F CA 0.841 58.841 58.000 0.001 0.000 1.248 153 F CB 0.030 38.919 39.000 -0.186 0.000 0.999 153 F HN 0.385 nan 8.300 nan 0.000 0.475 154 E N 0.725 121.047 120.200 0.204 0.000 2.035 154 E HA -0.317 4.033 4.350 -0.000 0.000 0.204 154 E C 2.462 179.083 176.600 0.036 0.000 1.025 154 E CA 1.574 58.036 56.400 0.103 0.000 0.835 154 E CB -1.057 28.690 29.700 0.078 0.000 0.764 154 E HN 0.363 nan 8.360 nan 0.000 0.457 155 A N 1.674 124.507 122.820 0.022 0.000 1.873 155 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 155 A C 2.489 179.854 177.584 -0.365 0.000 1.193 155 A CA 2.949 54.949 52.037 -0.062 0.000 0.629 155 A CB -0.947 18.116 19.000 0.104 0.000 0.826 155 A HN 0.330 nan 8.150 nan 0.000 0.447 156 A N -0.085 122.517 122.820 -0.364 0.000 1.859 156 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 156 A C 2.179 179.577 177.584 -0.310 0.000 1.198 156 A CA 1.844 53.541 52.037 -0.568 0.000 0.629 156 A CB -0.776 18.208 19.000 -0.026 0.000 0.830 156 A HN 0.539 nan 8.150 nan 0.000 0.446 157 I N -0.405 120.148 120.570 -0.028 0.000 2.179 157 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 157 I C 3.004 179.087 176.117 -0.056 0.000 1.088 157 I CA 1.090 62.399 61.300 0.015 0.000 1.357 157 I CB -0.496 37.573 38.000 0.116 0.000 1.051 157 I HN 0.381 nan 8.210 nan 0.000 0.409 158 A N 0.871 123.650 122.820 -0.069 0.000 1.948 158 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 158 A C 2.530 180.057 177.584 -0.095 0.000 1.177 158 A CA 2.112 54.111 52.037 -0.062 0.000 0.636 158 A CB -0.799 18.174 19.000 -0.046 0.000 0.815 158 A HN 0.469 nan 8.150 nan 0.000 0.449 159 A N -0.329 122.374 122.820 -0.196 0.000 1.873 159 A HA 0.223 4.543 4.320 -0.000 0.000 0.215 159 A C 2.506 180.019 177.584 -0.119 0.000 1.186 159 A CA 1.925 53.849 52.037 -0.189 0.000 0.616 159 A CB -1.005 17.744 19.000 -0.417 0.000 0.823 159 A HN 1.084 nan 8.150 nan 0.000 0.442 160 A N -0.295 122.443 122.820 -0.137 0.000 1.972 160 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 160 A C 2.114 179.676 177.584 -0.037 0.000 1.169 160 A CA 1.729 53.722 52.037 -0.074 0.000 0.635 160 A CB -0.358 18.598 19.000 -0.074 0.000 0.810 160 A HN 0.529 nan 8.150 nan 0.000 0.446 161 K N -0.458 119.922 120.400 -0.034 0.000 2.062 161 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 161 K C 2.287 178.881 176.600 -0.010 0.000 1.051 161 K CA 0.988 57.267 56.287 -0.014 0.000 0.941 161 K CB -0.301 32.193 32.500 -0.009 0.000 0.719 161 K HN 0.413 nan 8.250 nan 0.000 0.440 162 A N 1.233 124.044 122.820 -0.015 0.000 2.019 162 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 162 A C 1.203 178.787 177.584 0.000 0.000 1.164 162 A CA 0.928 52.961 52.037 -0.006 0.000 0.644 162 A CB -0.208 18.789 19.000 -0.005 0.000 0.805 162 A HN 0.140 nan 8.150 nan 0.000 0.449 163 L N 0.000 121.222 121.223 -0.002 0.000 2.949 163 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 163 L CA 0.000 54.844 54.840 0.006 0.000 0.813 163 L CB 0.000 42.065 42.059 0.010 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502