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 2vt8_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMAGLEVLFA SAAPAITXRQ DALVCFLHWE VVTHGYXGLG VGDQPGPNDK DATA SEQUENCE KSELLPAGWN NNKDLYVLRY EYKDGSRKLL VKAITVESSM ILNVLEYGSQ DATA SEQUENCE QVADLTLNLD DYIDAEHLGD FHRTYKNSEE LRSRIVSGII TPI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.354 175.328 0.044 0.000 0.993 0 H CA 0.000 56.077 56.048 0.048 0.000 1.023 0 H CB 0.000 29.800 29.762 0.064 0.000 1.292 1 M N 2.657 122.308 119.600 0.085 0.000 2.246 1 M HA 0.126 4.606 4.480 0.000 0.000 0.327 1 M C 1.090 177.461 176.300 0.117 0.000 1.090 1 M CA 0.998 56.327 55.300 0.049 0.000 1.087 1 M CB 0.448 33.071 32.600 0.038 0.000 1.587 1 M HN 0.617 nan 8.290 nan 0.000 0.444 2 A N 1.985 124.850 122.820 0.074 0.000 2.327 2 A HA 0.598 4.918 4.320 0.000 0.000 0.255 2 A C 1.126 178.870 177.584 0.268 0.000 1.099 2 A CA 0.354 52.447 52.037 0.093 0.000 0.801 2 A CB 0.063 19.077 19.000 0.023 0.000 1.062 2 A HN 1.122 nan 8.150 nan 0.000 0.496 3 G N -1.328 107.473 108.800 0.002 0.000 2.545 3 G HA2 -0.118 3.842 3.960 0.000 0.000 0.195 3 G HA3 -0.118 3.842 3.960 0.000 0.000 0.195 3 G C 0.839 175.082 174.900 -1.095 0.000 1.009 3 G CA 0.635 45.506 45.100 -0.382 0.000 0.703 3 G HN 1.428 nan 8.290 nan 0.000 0.479 4 L N 1.736 122.454 121.223 -0.842 0.000 2.056 4 L HA 0.322 4.662 4.340 0.000 0.000 0.207 4 L C 2.312 178.786 176.870 -0.660 0.000 1.078 4 L CA 3.157 57.523 54.840 -0.789 0.000 0.749 4 L CB -0.562 41.322 42.059 -0.292 0.000 0.901 4 L HN 0.479 nan 8.230 nan 0.000 0.433 5 E N -0.858 118.900 120.200 -0.737 0.000 2.118 5 E HA -0.201 4.149 4.350 0.000 0.000 0.195 5 E C 2.015 178.226 176.600 -0.649 0.000 0.992 5 E CA 1.757 57.434 56.400 -1.206 0.000 0.804 5 E CB 0.013 29.209 29.700 -0.839 0.000 0.741 5 E HN 0.447 nan 8.360 nan 0.000 0.458 6 V N 1.045 120.666 119.914 -0.488 0.000 2.323 6 V HA -0.228 3.892 4.120 0.000 0.000 0.244 6 V C 2.408 178.281 176.094 -0.369 0.000 1.041 6 V CA 1.326 63.411 62.300 -0.357 0.000 1.025 6 V CB -0.466 31.170 31.823 -0.312 0.000 0.656 6 V HN 0.305 nan 8.190 nan 0.000 0.451 7 L N -0.315 120.567 121.223 -0.567 0.000 1.990 7 L HA -0.226 4.115 4.340 0.000 0.000 0.213 7 L C 2.195 178.933 176.870 -0.220 0.000 1.072 7 L CA 2.227 56.794 54.840 -0.455 0.000 0.755 7 L CB -0.803 40.890 42.059 -0.611 0.000 0.889 7 L HN 0.323 nan 8.230 nan 0.000 0.432 8 F N -0.076 119.680 119.950 -0.323 0.000 2.095 8 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 8 F C 2.325 178.059 175.800 -0.109 0.000 1.104 8 F CA 1.877 59.788 58.000 -0.148 0.000 1.232 8 F CB -0.574 38.340 39.000 -0.143 0.000 0.987 8 F HN 0.177 nan 8.300 nan 0.000 0.475 9 A N -0.389 122.436 122.820 0.007 0.000 1.902 9 A HA -0.196 4.124 4.320 0.000 0.000 0.217 9 A C 2.328 179.863 177.584 -0.081 0.000 1.181 9 A CA 1.983 54.010 52.037 -0.018 0.000 0.623 9 A CB -1.440 17.544 19.000 -0.027 0.000 0.818 9 A HN 0.518 nan 8.150 nan 0.000 0.443 10 S N -0.146 115.489 115.700 -0.108 0.000 2.400 10 S HA 0.084 4.554 4.470 0.000 0.000 0.232 10 S C 1.426 175.983 174.600 -0.070 0.000 1.025 10 S CA 1.337 59.484 58.200 -0.088 0.000 0.993 10 S CB -0.388 62.752 63.200 -0.099 0.000 0.808 10 S HN 1.126 nan 8.310 nan 0.000 0.478 11 A N -0.002 122.752 122.820 -0.109 0.000 2.630 11 A HA 0.860 5.180 4.320 0.000 0.000 0.290 11 A C 1.800 179.301 177.584 -0.138 0.000 1.267 11 A CA 0.383 52.402 52.037 -0.030 0.000 0.950 11 A CB -0.576 18.458 19.000 0.058 0.000 1.144 11 A HN 0.673 nan 8.150 nan 0.000 0.527 12 A N 2.179 124.872 122.820 -0.212 0.000 1.884 12 A HA -0.123 4.197 4.320 0.000 0.000 0.219 12 A C 0.285 177.811 177.584 -0.096 0.000 1.197 12 A CA 2.248 54.157 52.037 -0.213 0.000 0.637 12 A CB -1.534 17.422 19.000 -0.073 0.000 0.827 12 A HN 0.473 nan 8.150 nan 0.000 0.450 13 P HA -0.008 nan 4.420 nan 0.000 0.225 13 P C 1.033 178.317 177.300 -0.028 0.000 1.148 13 P CA 1.611 64.698 63.100 -0.022 0.000 0.779 13 P CB -0.100 31.593 31.700 -0.011 0.000 0.780 14 A N -0.681 122.133 122.820 -0.010 0.000 2.220 14 A HA 0.127 4.447 4.320 0.000 0.000 0.211 14 A C 1.029 178.585 177.584 -0.046 0.000 1.176 14 A CA 0.059 52.071 52.037 -0.042 0.000 0.834 14 A CB -0.423 18.579 19.000 0.003 0.000 0.868 14 A HN -0.013 nan 8.150 nan 0.000 0.488 15 I N 3.232 123.795 120.570 -0.012 0.000 2.357 15 I HA 0.130 4.300 4.170 0.000 0.000 0.300 15 I C 0.676 176.803 176.117 0.016 0.000 1.159 15 I CA 0.501 61.810 61.300 0.016 0.000 1.339 15 I CB -1.411 36.530 38.000 -0.098 0.000 1.458 15 I HN 0.284 nan 8.210 nan 0.000 0.577 19 Q N 1.514 121.392 119.800 0.128 0.000 2.084 19 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 19 Q C 1.059 177.107 176.000 0.081 0.000 0.978 19 Q CA 2.060 57.936 55.803 0.121 0.000 0.844 19 Q CB -0.041 28.861 28.738 0.274 0.000 0.898 19 Q HN 0.207 nan 8.270 nan 0.000 0.426 20 D N 0.310 120.831 120.400 0.203 0.000 2.127 20 D HA -0.230 4.410 4.640 0.000 0.000 0.190 20 D C 1.794 178.328 176.300 0.390 0.000 1.000 20 D CA 1.757 55.945 54.000 0.313 0.000 0.839 20 D CB -0.518 40.409 40.800 0.211 0.000 0.955 20 D HN 0.311 nan 8.370 nan 0.000 0.446 21 A N 0.470 123.477 122.820 0.313 0.000 1.908 21 A HA -0.174 4.146 4.320 0.000 0.000 0.218 21 A C 2.262 180.113 177.584 0.445 0.000 1.181 21 A CA 1.336 53.609 52.037 0.393 0.000 0.627 21 A CB -0.856 18.236 19.000 0.153 0.000 0.818 21 A HN 0.244 nan 8.150 nan 0.000 0.445 22 L N -0.256 121.127 121.223 0.267 0.000 2.017 22 L HA -0.128 4.212 4.340 0.000 0.000 0.208 22 L C 2.438 179.446 176.870 0.229 0.000 1.073 22 L CA 1.894 56.876 54.840 0.236 0.000 0.745 22 L CB -0.368 41.745 42.059 0.090 0.000 0.894 22 L HN 0.168 nan 8.230 nan 0.000 0.432 23 V N -1.185 118.790 119.914 0.101 0.000 2.490 23 V HA -0.341 3.779 4.120 0.000 0.000 0.250 23 V C 2.724 178.890 176.094 0.120 0.000 1.061 23 V CA 1.612 63.937 62.300 0.042 0.000 1.064 23 V CB -0.739 30.974 31.823 -0.184 0.000 0.670 23 V HN 0.803 nan 8.190 nan 0.000 0.461 24 C N -0.348 119.047 119.300 0.159 0.000 2.432 24 C HA -0.209 4.251 4.460 0.000 0.000 0.277 24 C C 2.555 177.716 174.990 0.286 0.000 1.249 24 C CA 1.308 60.383 59.018 0.097 0.000 1.725 24 C CB -1.101 26.778 27.740 0.232 0.000 2.028 24 C HN 0.639 nan 8.230 nan 0.000 0.477 25 F N 1.240 121.336 119.950 0.242 0.000 2.095 25 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 25 F C 2.080 177.943 175.800 0.104 0.000 1.104 25 F CA 2.152 60.234 58.000 0.137 0.000 1.232 25 F CB -0.510 38.522 39.000 0.053 0.000 0.987 25 F HN 0.308 nan 8.300 nan 0.000 0.475 26 L N 0.136 121.599 121.223 0.400 0.000 2.012 26 L HA -0.230 4.110 4.340 0.000 0.000 0.210 26 L C 2.378 179.296 176.870 0.079 0.000 1.073 26 L CA 2.501 57.460 54.840 0.199 0.000 0.748 26 L CB -1.333 40.792 42.059 0.110 0.000 0.891 26 L HN 0.321 nan 8.230 nan 0.000 0.431 27 H N -1.211 117.892 119.070 0.055 0.000 2.321 27 H HA -0.317 4.239 4.556 0.000 0.000 0.295 27 H C 1.960 177.333 175.328 0.075 0.000 1.102 27 H CA 2.758 58.853 56.048 0.078 0.000 1.266 27 H CB -0.527 29.289 29.762 0.090 0.000 1.363 27 H HN 0.645 nan 8.280 nan 0.000 0.492 28 W N 1.190 122.424 121.300 -0.110 0.000 2.381 28 W HA -0.150 4.511 4.660 0.000 0.000 0.301 28 W C 1.759 178.159 176.519 -0.199 0.000 1.205 28 W CA 1.306 58.535 57.345 -0.194 0.000 1.285 28 W CB 0.122 29.451 29.460 -0.217 0.000 1.133 28 W HN 0.353 nan 8.180 nan 0.000 0.521 29 E N 0.202 120.259 120.200 -0.238 0.000 2.118 29 E HA -0.196 4.154 4.350 0.000 0.000 0.195 29 E C 2.076 178.538 176.600 -0.229 0.000 0.992 29 E CA 1.430 57.707 56.400 -0.206 0.000 0.804 29 E CB -0.898 28.712 29.700 -0.150 0.000 0.741 29 E HN 0.228 nan 8.360 nan 0.000 0.458 30 V N 1.102 120.808 119.914 -0.346 0.000 2.307 30 V HA -0.205 3.915 4.120 0.000 0.000 0.245 30 V C 2.599 178.521 176.094 -0.286 0.000 1.045 30 V CA 1.341 63.380 62.300 -0.435 0.000 1.024 30 V CB -0.599 30.701 31.823 -0.871 0.000 0.651 30 V HN 0.050 nan 8.190 nan 0.000 0.449 31 V N 1.047 120.681 119.914 -0.466 0.000 2.270 31 V HA -0.256 3.864 4.120 0.000 0.000 0.245 31 V C 2.884 178.655 176.094 -0.538 0.000 1.043 31 V CA 2.544 64.561 62.300 -0.472 0.000 1.014 31 V CB -1.372 30.025 31.823 -0.709 0.000 0.645 31 V HN 0.814 nan 8.190 nan 0.000 0.447 32 T N -1.727 112.350 114.554 -0.795 0.000 2.897 32 T HA -0.270 4.080 4.350 0.000 0.000 0.271 32 T C 1.375 175.860 174.700 -0.357 0.000 1.084 32 T CA 1.897 63.646 62.100 -0.585 0.000 1.123 32 T CB -0.597 67.929 68.868 -0.571 0.000 0.865 32 T HN 0.608 nan 8.240 nan 0.000 0.496 33 H N 0.858 119.799 119.070 -0.215 0.000 2.538 33 H HA 0.495 5.051 4.556 0.000 0.000 0.286 33 H C 1.475 176.799 175.328 -0.005 0.000 1.035 33 H CA -0.054 55.956 56.048 -0.065 0.000 1.169 33 H CB -0.081 29.682 29.762 0.001 0.000 1.417 33 H HN 0.606 nan 8.280 nan 0.000 0.567 34 G N -1.117 107.619 108.800 -0.107 0.000 2.147 34 G HA2 -0.198 3.762 3.960 0.000 0.000 0.128 34 G HA3 -0.198 3.762 3.960 0.000 0.000 0.128 34 G C -0.575 173.910 174.900 -0.691 0.000 1.026 34 G CA -0.654 44.180 45.100 -0.443 0.000 0.693 34 G HN 0.309 nan 8.290 nan 0.000 0.499 38 L N -0.123 120.997 121.223 -0.171 0.000 2.953 38 L HA 0.716 5.056 4.340 0.000 0.000 0.258 38 L C 0.978 177.822 176.870 -0.044 0.000 1.100 38 L CA 1.353 56.162 54.840 -0.052 0.000 0.971 38 L CB 0.906 42.965 42.059 0.001 0.000 1.474 38 L HN 1.686 nan 8.230 nan 0.000 0.540 39 G N -1.535 107.217 108.800 -0.081 0.000 2.321 39 G HA2 0.362 4.322 3.960 0.000 0.000 0.298 39 G HA3 0.362 4.322 3.960 0.000 0.000 0.298 39 G C -2.079 172.817 174.900 -0.007 0.000 1.385 39 G CA -0.049 45.038 45.100 -0.022 0.000 0.856 39 G HN -0.084 nan 8.290 nan 0.000 0.584 40 V N 0.105 120.042 119.914 0.038 0.000 2.997 40 V HA 0.856 4.976 4.120 0.000 0.000 0.311 40 V C 1.133 177.265 176.094 0.064 0.000 1.066 40 V CA 1.669 64.012 62.300 0.072 0.000 1.039 40 V CB 1.222 33.101 31.823 0.093 0.000 1.081 40 V HN 2.889 nan 8.190 nan 0.000 0.467 41 G N 4.520 113.366 108.800 0.076 0.000 2.758 41 G HA2 -0.176 3.784 3.960 0.000 0.000 0.686 41 G HA3 -0.176 3.784 3.960 0.000 0.000 0.686 41 G C -0.180 174.773 174.900 0.088 0.000 1.389 41 G CA 0.268 45.409 45.100 0.069 0.000 0.845 41 G HN 1.294 nan 8.290 nan 0.000 0.572 42 D N -1.006 119.450 120.400 0.093 0.000 2.354 42 D HA 0.476 5.116 4.640 0.000 0.000 0.209 42 D C 1.358 177.745 176.300 0.145 0.000 1.015 42 D CA 1.898 55.981 54.000 0.138 0.000 0.867 42 D CB 0.027 40.907 40.800 0.133 0.000 0.933 42 D HN 1.192 nan 8.370 nan 0.000 0.520 43 Q N 0.884 120.735 119.800 0.084 0.000 2.337 43 Q HA 0.590 4.930 4.340 0.000 0.000 0.266 43 Q C -2.679 173.341 176.000 0.033 0.000 1.023 43 Q CA -2.219 53.612 55.803 0.047 0.000 0.829 43 Q CB 0.276 29.033 28.738 0.032 0.000 1.306 43 Q HN -0.012 nan 8.270 nan 0.000 0.449 44 P HA 0.137 nan 4.420 nan 0.000 0.268 44 P C 0.222 177.529 177.300 0.012 0.000 1.171 44 P CA 1.071 64.177 63.100 0.009 0.000 0.761 44 P CB 0.628 32.323 31.700 -0.009 0.000 0.786 45 G N 2.181 110.989 108.800 0.014 0.000 2.820 45 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 45 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 45 G C -2.085 172.821 174.900 0.009 0.000 1.323 45 G CA -0.902 44.205 45.100 0.012 0.000 1.055 45 G HN 0.281 nan 8.290 nan 0.000 0.520 46 P HA 0.102 nan 4.420 nan 0.000 0.255 46 P C 0.636 177.942 177.300 0.010 0.000 1.248 46 P CA 0.122 63.226 63.100 0.008 0.000 0.807 46 P CB 0.387 32.090 31.700 0.006 0.000 1.150 47 N N 0.167 118.875 118.700 0.013 0.000 2.457 47 N HA -0.053 4.687 4.740 0.000 0.000 0.180 47 N C -0.068 175.451 175.510 0.016 0.000 1.050 47 N CA 0.609 53.669 53.050 0.016 0.000 0.906 47 N CB -0.815 37.684 38.487 0.021 0.000 0.968 47 N HN 0.085 nan 8.380 nan 0.000 0.445 48 D N 1.471 121.879 120.400 0.014 0.000 2.383 48 D HA 0.105 4.745 4.640 0.000 0.000 0.275 48 D C 0.402 176.710 176.300 0.014 0.000 1.344 48 D CA 0.707 54.715 54.000 0.013 0.000 0.984 48 D CB -0.229 40.579 40.800 0.012 0.000 1.104 48 D HN 0.237 nan 8.370 nan 0.000 0.524 49 K N 1.131 121.540 120.400 0.015 0.000 2.394 49 K HA 0.331 4.651 4.320 0.000 0.000 0.260 49 K C -0.046 176.568 176.600 0.023 0.000 0.967 49 K CA -1.044 55.255 56.287 0.019 0.000 0.855 49 K CB 1.139 33.651 32.500 0.020 0.000 1.101 49 K HN 0.142 nan 8.250 nan 0.000 0.433 50 K N 1.683 122.098 120.400 0.026 0.000 2.255 50 K HA 0.134 4.455 4.320 0.000 0.000 0.269 50 K C -0.251 176.373 176.600 0.040 0.000 1.158 50 K CA 0.854 57.162 56.287 0.035 0.000 1.155 50 K CB -0.905 31.613 32.500 0.030 0.000 0.889 50 K HN 0.946 nan 8.250 nan 0.000 0.440 51 S N 2.697 118.430 115.700 0.055 0.000 2.549 51 S HA 0.329 4.799 4.470 0.000 0.000 0.280 51 S C 0.734 175.411 174.600 0.128 0.000 1.109 51 S CA -0.722 57.523 58.200 0.075 0.000 0.905 51 S CB 1.651 64.889 63.200 0.063 0.000 1.081 51 S HN 0.779 nan 8.310 nan 0.000 0.477 52 E N 1.856 122.144 120.200 0.147 0.000 2.204 52 E HA -0.013 4.337 4.350 0.000 0.000 0.195 52 E C 0.085 176.914 176.600 0.382 0.000 0.990 52 E CA 0.702 57.255 56.400 0.254 0.000 0.821 52 E CB -0.107 29.760 29.700 0.279 0.000 0.750 52 E HN 0.533 nan 8.360 nan 0.000 0.477 53 L N 1.303 122.653 121.223 0.212 0.000 2.453 53 L HA 0.121 4.461 4.340 0.000 0.000 0.261 53 L C 0.357 177.196 176.870 -0.053 0.000 1.179 53 L CA -0.512 54.387 54.840 0.098 0.000 0.813 53 L CB 0.415 42.489 42.059 0.026 0.000 1.110 53 L HN 0.013 nan 8.230 nan 0.000 0.466 54 L N 3.803 124.790 121.223 -0.394 0.000 2.455 54 L HA 0.137 4.477 4.340 0.000 0.000 0.272 54 L C -1.734 174.952 176.870 -0.306 0.000 1.174 54 L CA -1.236 53.133 54.840 -0.784 0.000 0.869 54 L CB 0.177 41.394 42.059 -1.402 0.000 1.130 54 L HN 0.430 nan 8.230 nan 0.000 0.474 55 P HA 0.157 nan 4.420 nan 0.000 0.276 55 P C -1.054 176.366 177.300 0.200 0.000 1.261 55 P CA -0.695 62.429 63.100 0.040 0.000 0.800 55 P CB 0.731 32.444 31.700 0.020 0.000 1.066 56 A N 0.308 123.210 122.820 0.135 0.000 2.491 56 A HA 0.445 4.765 4.320 0.000 0.000 0.261 56 A C 1.309 178.966 177.584 0.121 0.000 1.101 56 A CA 0.573 52.689 52.037 0.131 0.000 0.772 56 A CB -1.614 17.429 19.000 0.070 0.000 1.043 56 A HN 0.910 nan 8.150 nan 0.000 0.501 57 G N 1.826 110.683 108.800 0.094 0.000 2.137 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.237 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.237 57 G C 0.704 175.624 174.900 0.033 0.000 1.002 57 G CA 0.565 45.665 45.100 0.001 0.000 0.702 57 G HN 1.565 nan 8.290 nan 0.000 0.515 58 W N 1.064 122.372 121.300 0.015 0.000 2.425 58 W HA 0.011 4.671 4.660 0.000 0.000 0.277 58 W C 0.914 177.503 176.519 0.118 0.000 1.231 58 W CA 1.210 58.593 57.345 0.062 0.000 1.248 58 W CB -0.710 28.780 29.460 0.049 0.000 1.117 58 W HN 0.594 nan 8.180 nan 0.000 0.568 59 N N 0.900 119.173 118.700 -0.711 0.000 2.389 59 N HA -0.031 4.709 4.740 0.000 0.000 0.260 59 N C 0.412 175.639 175.510 -0.471 0.000 1.191 59 N CA -0.246 52.387 53.050 -0.695 0.000 0.885 59 N CB -1.136 36.541 38.487 -1.349 0.000 1.162 59 N HN -0.094 nan 8.380 nan 0.000 0.512 60 N N 0.867 119.371 118.700 -0.326 0.000 2.244 60 N HA -0.096 4.644 4.740 0.000 0.000 0.183 60 N C -0.313 175.050 175.510 -0.245 0.000 1.016 60 N CA 0.834 53.740 53.050 -0.239 0.000 0.866 60 N CB -0.147 38.248 38.487 -0.153 0.000 0.980 60 N HN 0.423 nan 8.380 nan 0.000 0.430 61 N N 1.019 119.526 118.700 -0.321 0.000 2.483 61 N HA 0.108 4.848 4.740 0.000 0.000 0.267 61 N C -0.274 174.938 175.510 -0.496 0.000 0.998 61 N CA -0.244 52.623 53.050 -0.305 0.000 0.918 61 N CB 0.811 39.164 38.487 -0.223 0.000 1.215 61 N HN -0.173 nan 8.380 nan 0.000 0.500 62 K N 1.929 122.121 120.400 -0.347 0.000 2.417 62 K HA 0.121 4.441 4.320 0.000 0.000 0.196 62 K C -0.299 176.230 176.600 -0.118 0.000 1.023 62 K CA 0.096 56.189 56.287 -0.323 0.000 1.122 62 K CB 0.825 33.274 32.500 -0.084 0.000 0.850 62 K HN 0.536 nan 8.250 nan 0.000 0.521 63 D N 0.445 120.773 120.400 -0.121 0.000 2.324 63 D HA 0.016 4.656 4.640 0.000 0.000 0.212 63 D C 0.278 176.592 176.300 0.024 0.000 0.984 63 D CA 0.152 54.148 54.000 -0.007 0.000 0.885 63 D CB 0.500 41.292 40.800 -0.013 0.000 0.996 63 D HN 0.037 nan 8.370 nan 0.000 0.505 64 L N 0.561 121.745 121.223 -0.065 0.000 2.439 64 L HA 0.346 4.686 4.340 0.000 0.000 0.270 64 L C -1.993 174.838 176.870 -0.064 0.000 0.972 64 L CA -0.784 54.065 54.840 0.015 0.000 0.836 64 L CB 1.720 43.789 42.059 0.017 0.000 1.255 64 L HN -0.241 nan 8.230 nan 0.000 0.404 65 Y N 4.234 124.584 120.300 0.083 0.000 2.331 65 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 65 Y C -0.332 175.639 175.900 0.118 0.000 0.992 65 Y CA -0.675 57.498 58.100 0.120 0.000 1.121 65 Y CB 2.106 40.671 38.460 0.175 0.000 1.184 65 Y HN 0.314 nan 8.280 nan 0.000 0.469 66 V N 6.174 126.228 119.914 0.234 0.000 2.380 66 V HA 0.475 4.595 4.120 0.000 0.000 0.286 66 V C -0.600 175.602 176.094 0.180 0.000 1.015 66 V CA -0.781 61.624 62.300 0.174 0.000 0.834 66 V CB 1.134 33.023 31.823 0.109 0.000 1.009 66 V HN 0.602 nan 8.190 nan 0.000 0.428 67 L N 4.664 126.004 121.223 0.195 0.000 2.401 67 L HA 0.706 5.046 4.340 0.000 0.000 0.266 67 L C -0.274 176.657 176.870 0.103 0.000 0.991 67 L CA -0.741 54.183 54.840 0.141 0.000 0.818 67 L CB 2.956 45.152 42.059 0.228 0.000 1.321 67 L HN 0.480 nan 8.230 nan 0.000 0.413 68 R N 1.163 121.616 120.500 -0.077 0.000 2.562 68 R HA 0.672 5.012 4.340 0.000 0.000 0.298 68 R C -1.718 174.462 176.300 -0.200 0.000 0.961 68 R CA -0.671 55.435 56.100 0.010 0.000 0.881 68 R CB 2.139 32.494 30.300 0.091 0.000 1.159 68 R HN 0.382 nan 8.270 nan 0.000 0.450 69 Y N 0.069 120.441 120.300 0.120 0.000 2.576 69 Y HA 0.398 4.948 4.550 0.000 0.000 0.346 69 Y C -0.235 175.824 175.900 0.265 0.000 1.018 69 Y CA -0.851 57.335 58.100 0.144 0.000 1.050 69 Y CB 2.297 40.748 38.460 -0.016 0.000 1.280 69 Y HN 0.450 nan 8.280 nan 0.000 0.474 70 E N 0.690 121.206 120.200 0.526 0.000 2.292 70 E HA 0.243 4.593 4.350 0.000 0.000 0.272 70 E C -1.797 175.080 176.600 0.461 0.000 0.881 70 E CA -0.956 55.704 56.400 0.432 0.000 0.754 70 E CB 1.494 31.333 29.700 0.233 0.000 1.201 70 E HN 0.618 nan 8.360 nan 0.000 0.425 71 Y N 3.454 123.811 120.300 0.096 0.000 2.717 71 Y HA -0.023 4.527 4.550 0.000 0.000 0.330 71 Y C 1.484 177.270 175.900 -0.189 0.000 1.217 71 Y CA 1.511 59.378 58.100 -0.387 0.000 1.506 71 Y CB 0.640 38.901 38.460 -0.332 0.000 1.268 71 Y HN 0.841 nan 8.280 nan 0.000 0.561 72 K N 3.099 123.127 120.400 -0.620 0.000 2.001 72 K HA -0.243 4.077 4.320 0.000 0.000 0.223 72 K C 1.437 177.886 176.600 -0.251 0.000 1.055 72 K CA 2.229 58.280 56.287 -0.393 0.000 0.965 72 K CB -1.966 nan 32.500 nan 0.000 0.730 72 K HN 0.890 nan 8.250 nan 0.000 0.449 73 D N 0.039 120.246 120.400 -0.322 0.000 2.924 73 D HA 0.392 5.032 4.640 0.000 0.000 0.239 73 D C 1.688 178.015 176.300 0.046 0.000 1.198 73 D CA 1.005 54.950 54.000 -0.091 0.000 0.958 73 D CB -1.648 39.121 40.800 -0.053 0.000 1.169 73 D HN 1.281 nan 8.370 nan 0.000 0.438 74 G N -0.817 108.007 108.800 0.039 0.000 2.650 74 G HA2 -0.209 3.751 3.960 0.000 0.000 0.245 74 G HA3 -0.209 3.751 3.960 0.000 0.000 0.245 74 G C 1.787 176.755 174.900 0.115 0.000 1.044 74 G CA 2.000 47.143 45.100 0.071 0.000 0.669 74 G HN 1.628 nan 8.290 nan 0.000 0.548 75 S N 1.247 117.043 115.700 0.160 0.000 2.336 75 S HA 0.387 4.857 4.470 0.000 0.000 0.426 75 S C 1.714 176.355 174.600 0.069 0.000 1.371 75 S CA 3.207 61.466 58.200 0.099 0.000 2.563 75 S CB -0.969 nan 63.200 nan 0.000 0.883 75 S HN 2.209 nan 8.310 nan 0.000 0.347 76 R N -0.792 119.667 120.500 -0.068 0.000 2.829 76 R HA 0.464 4.804 4.340 0.000 0.000 0.267 76 R C 0.251 176.691 176.300 0.234 0.000 0.985 76 R CA 1.135 57.242 56.100 0.012 0.000 1.128 76 R CB -1.723 28.491 30.300 -0.143 0.000 1.010 76 R HN 1.767 nan 8.270 nan 0.000 0.449 77 K N 1.542 122.110 120.400 0.280 0.000 2.553 77 K HA 0.664 4.984 4.320 0.000 0.000 0.250 77 K C -0.996 175.800 176.600 0.326 0.000 0.953 77 K CA -0.407 56.100 56.287 0.368 0.000 0.800 77 K CB 1.166 33.879 32.500 0.354 0.000 1.243 77 K HN 0.655 nan 8.250 nan 0.000 0.435 78 L N 1.748 123.140 121.223 0.281 0.000 2.354 78 L HA 0.724 5.064 4.340 0.000 0.000 0.269 78 L C -0.800 176.128 176.870 0.097 0.000 1.005 78 L CA -1.516 53.369 54.840 0.076 0.000 0.819 78 L CB 1.904 43.922 42.059 -0.067 0.000 1.311 78 L HN 0.671 nan 8.230 nan 0.000 0.423 79 L N 2.686 123.847 121.223 -0.104 0.000 2.333 79 L HA 0.602 4.942 4.340 0.000 0.000 0.280 79 L C -0.858 176.007 176.870 -0.008 0.000 1.004 79 L CA -0.287 54.531 54.840 -0.037 0.000 0.820 79 L CB 1.826 43.770 42.059 -0.193 0.000 1.247 79 L HN 0.273 nan 8.230 nan 0.000 0.416 80 V N 5.620 125.593 119.914 0.098 0.000 2.376 80 V HA 0.480 4.600 4.120 0.000 0.000 0.287 80 V C -0.455 175.713 176.094 0.123 0.000 1.015 80 V CA -0.784 61.574 62.300 0.096 0.000 0.834 80 V CB 1.415 33.340 31.823 0.170 0.000 1.001 80 V HN 0.669 nan 8.190 nan 0.000 0.428 81 K N 4.005 124.457 120.400 0.086 0.000 2.235 81 K HA 0.825 5.145 4.320 0.000 0.000 0.266 81 K C -0.443 176.230 176.600 0.121 0.000 0.980 81 K CA -0.481 55.875 56.287 0.115 0.000 0.849 81 K CB 2.585 35.133 32.500 0.081 0.000 1.098 81 K HN 0.635 nan 8.250 nan 0.000 0.445 82 A N 4.627 127.560 122.820 0.188 0.000 2.267 82 A HA 0.504 4.824 4.320 0.000 0.000 0.315 82 A C -0.445 177.277 177.584 0.230 0.000 1.297 82 A CA -0.802 51.337 52.037 0.170 0.000 0.865 82 A CB -0.056 19.016 19.000 0.120 0.000 1.165 82 A HN 0.748 nan 8.150 nan 0.000 0.513 83 I N 2.510 123.169 120.570 0.147 0.000 2.328 83 I HA 0.214 4.384 4.170 0.000 0.000 0.287 83 I C 0.170 176.358 176.117 0.119 0.000 1.012 83 I CA -0.128 61.250 61.300 0.129 0.000 1.195 83 I CB 1.861 39.910 38.000 0.082 0.000 1.350 83 I HN 0.513 nan 8.210 nan 0.000 0.464 84 T N 6.034 120.670 114.554 0.137 0.000 2.751 84 T HA 0.247 4.597 4.350 0.000 0.000 0.290 84 T C 0.077 174.821 174.700 0.073 0.000 0.919 84 T CA -0.228 61.940 62.100 0.114 0.000 1.136 84 T CB 0.336 69.282 68.868 0.129 0.000 0.875 84 T HN 0.221 nan 8.240 nan 0.000 0.532 85 V N 4.829 124.780 119.914 0.062 0.000 2.326 85 V HA 0.266 4.386 4.120 0.000 0.000 0.281 85 V C 0.772 176.890 176.094 0.040 0.000 1.015 85 V CA -0.587 61.740 62.300 0.045 0.000 0.823 85 V CB 0.332 32.179 31.823 0.040 0.000 1.009 85 V HN 1.022 nan 8.190 nan 0.000 0.436 86 E N 2.621 122.842 120.200 0.035 0.000 3.296 86 E HA -0.328 4.022 4.350 0.000 0.000 0.422 86 E C 1.111 177.733 176.600 0.036 0.000 1.557 86 E CA 1.764 58.181 56.400 0.030 0.000 1.302 86 E CB -1.065 28.649 29.700 0.023 0.000 1.497 86 E HN 0.642 nan 8.360 nan 0.000 0.467 87 S N -0.015 115.705 115.700 0.034 0.000 2.554 87 S HA 0.265 4.735 4.470 0.000 0.000 0.226 87 S C -0.450 174.178 174.600 0.046 0.000 0.980 87 S CA 0.037 58.259 58.200 0.037 0.000 0.939 87 S CB 0.623 63.837 63.200 0.024 0.000 0.832 87 S HN 0.281 nan 8.310 nan 0.000 0.486 88 S N 1.153 116.884 115.700 0.051 0.000 2.715 88 S HA 0.658 5.128 4.470 0.000 0.000 0.307 88 S C -0.623 174.017 174.600 0.067 0.000 1.119 88 S CA -0.760 57.477 58.200 0.061 0.000 0.937 88 S CB 1.298 64.529 63.200 0.052 0.000 1.150 88 S HN 0.183 nan 8.310 nan 0.000 0.521 89 M N 1.692 121.331 119.600 0.066 0.000 2.464 89 M HA 0.520 5.000 4.480 0.000 0.000 0.308 89 M C -1.454 174.875 176.300 0.050 0.000 1.127 89 M CA -0.368 54.972 55.300 0.065 0.000 0.913 89 M CB 1.680 34.317 32.600 0.061 0.000 1.689 89 M HN 0.481 nan 8.290 nan 0.000 0.445 90 I N 3.866 124.467 120.570 0.052 0.000 2.336 90 I HA 0.413 4.583 4.170 0.000 0.000 0.292 90 I C -0.757 175.381 176.117 0.036 0.000 0.991 90 I CA -0.711 60.611 61.300 0.037 0.000 1.227 90 I CB 1.087 39.106 38.000 0.032 0.000 1.366 90 I HN 0.515 nan 8.210 nan 0.000 0.466 91 L N 6.429 127.662 121.223 0.016 0.000 2.264 91 L HA 0.434 4.774 4.340 0.000 0.000 0.289 91 L C 0.036 176.904 176.870 -0.003 0.000 1.044 91 L CA -0.246 54.599 54.840 0.008 0.000 0.807 91 L CB 0.714 42.764 42.059 -0.015 0.000 1.192 91 L HN 0.663 nan 8.230 nan 0.000 0.425 92 N N 3.331 122.032 118.700 0.003 0.000 2.524 92 N HA 0.445 5.185 4.740 0.000 0.000 0.261 92 N C -1.679 173.815 175.510 -0.027 0.000 0.998 92 N CA -0.375 52.669 53.050 -0.010 0.000 0.915 92 N CB 1.849 40.338 38.487 0.003 0.000 1.187 92 N HN 0.310 nan 8.380 nan 0.000 0.507 93 V N 3.999 123.882 119.914 -0.052 0.000 2.448 93 V HA 0.442 4.562 4.120 0.000 0.000 0.295 93 V C -0.267 175.769 176.094 -0.097 0.000 1.025 93 V CA -0.854 61.398 62.300 -0.079 0.000 0.859 93 V CB 1.369 33.130 31.823 -0.103 0.000 0.988 93 V HN 0.556 nan 8.190 nan 0.000 0.431 94 L N 3.995 125.137 121.223 -0.135 0.000 2.333 94 L HA 0.748 5.088 4.340 0.000 0.000 0.280 94 L C -0.236 176.506 176.870 -0.214 0.000 1.004 94 L CA -0.368 54.368 54.840 -0.173 0.000 0.820 94 L CB 1.753 43.682 42.059 -0.218 0.000 1.247 94 L HN 0.771 nan 8.230 nan 0.000 0.416 95 E N 3.401 123.521 120.200 -0.135 0.000 2.152 95 E HA 0.146 4.496 4.350 0.000 0.000 0.285 95 E C -0.072 176.498 176.600 -0.050 0.000 1.043 95 E CA 0.056 56.409 56.400 -0.078 0.000 0.839 95 E CB 0.502 30.193 29.700 -0.014 0.000 1.069 95 E HN 0.579 nan 8.360 nan 0.000 0.399 96 Y N 3.209 123.531 120.300 0.037 0.000 2.102 96 Y HA -0.204 4.346 4.550 0.000 0.000 0.280 96 Y C 2.158 178.072 175.900 0.023 0.000 1.178 96 Y CA 2.250 60.370 58.100 0.033 0.000 1.146 96 Y CB -0.549 37.937 38.460 0.043 0.000 0.968 96 Y HN 0.748 nan 8.280 nan 0.000 0.504 97 G N -2.290 106.620 108.800 0.184 0.000 2.426 97 G HA2 -0.062 3.898 3.960 0.000 0.000 0.214 97 G HA3 -0.062 3.898 3.960 0.000 0.000 0.214 97 G C 1.708 176.642 174.900 0.058 0.000 1.156 97 G CA 0.781 45.941 45.100 0.101 0.000 0.802 97 G HN 0.478 nan 8.290 nan 0.000 0.534 98 S N -0.459 115.266 115.700 0.041 0.000 2.597 98 S HA 0.457 4.928 4.470 0.000 0.000 0.224 98 S C 1.656 176.261 174.600 0.007 0.000 0.955 98 S CA 1.384 59.593 58.200 0.015 0.000 0.933 98 S CB -0.505 62.695 63.200 -0.001 0.000 0.788 98 S HN 1.097 nan 8.310 nan 0.000 0.488 99 Q N -1.605 118.205 119.800 0.017 0.000 2.200 99 Q HA -0.234 4.106 4.340 0.000 0.000 0.227 99 Q C 0.834 176.822 176.000 -0.019 0.000 0.925 99 Q CA 2.512 58.316 55.803 0.002 0.000 1.166 99 Q CB -2.823 25.926 28.738 0.018 0.000 1.807 99 Q HN 1.885 nan 8.270 nan 0.000 0.582 100 Q N -0.769 119.017 119.800 -0.023 0.000 2.330 100 Q HA 0.573 4.913 4.340 0.000 0.000 0.279 100 Q C 0.222 176.194 176.000 -0.046 0.000 1.024 100 Q CA 0.519 56.304 55.803 -0.030 0.000 0.900 100 Q CB 1.015 29.736 28.738 -0.028 0.000 1.221 100 Q HN 1.158 nan 8.270 nan 0.000 0.396 101 V N 0.505 120.396 119.914 -0.039 0.000 2.850 101 V HA 0.952 5.073 4.120 0.000 0.000 0.315 101 V C 0.089 176.157 176.094 -0.043 0.000 1.064 101 V CA -0.118 62.155 62.300 -0.045 0.000 0.979 101 V CB 1.795 33.597 31.823 -0.036 0.000 1.039 101 V HN 1.331 nan 8.190 nan 0.000 0.452 102 A N 2.147 124.938 122.820 -0.048 0.000 2.488 102 A HA 0.762 5.082 4.320 0.000 0.000 0.298 102 A C -1.520 176.040 177.584 -0.041 0.000 1.044 102 A CA -0.633 51.376 52.037 -0.046 0.000 0.693 102 A CB 1.427 20.392 19.000 -0.059 0.000 1.272 102 A HN 0.739 nan 8.150 nan 0.000 0.402 103 D N 0.835 121.216 120.400 -0.031 0.000 2.671 103 D HA 0.655 5.295 4.640 0.000 0.000 0.232 103 D C -1.540 174.746 176.300 -0.022 0.000 1.114 103 D CA -0.197 53.789 54.000 -0.022 0.000 0.858 103 D CB 2.538 43.331 40.800 -0.013 0.000 1.544 103 D HN 0.423 nan 8.370 nan 0.000 0.471 104 L N 0.632 121.844 121.223 -0.018 0.000 2.526 104 L HA 0.394 4.734 4.340 0.000 0.000 0.263 104 L C -1.299 175.567 176.870 -0.006 0.000 0.943 104 L CA -0.054 54.775 54.840 -0.019 0.000 0.859 104 L CB 2.307 44.343 42.059 -0.038 0.000 1.313 104 L HN 0.267 nan 8.230 nan 0.000 0.406 105 T N 5.682 120.240 114.554 0.007 0.000 2.779 105 T HA 0.729 5.079 4.350 0.000 0.000 0.280 105 T C -0.662 174.064 174.700 0.043 0.000 0.987 105 T CA -0.252 61.862 62.100 0.024 0.000 0.966 105 T CB 0.951 69.835 68.868 0.027 0.000 0.933 105 T HN 0.457 nan 8.240 nan 0.000 0.442 106 L N 3.335 124.592 121.223 0.057 0.000 2.385 106 L HA 0.483 4.823 4.340 0.000 0.000 0.273 106 L C 0.215 177.185 176.870 0.168 0.000 0.990 106 L CA -0.968 53.946 54.840 0.123 0.000 0.821 106 L CB 1.747 43.811 42.059 0.008 0.000 1.279 106 L HN 0.487 nan 8.230 nan 0.000 0.412 107 N N 3.286 122.125 118.700 0.233 0.000 2.402 107 N HA 0.168 4.908 4.740 0.000 0.000 0.252 107 N C 0.996 176.604 175.510 0.163 0.000 1.118 107 N CA -0.057 53.069 53.050 0.126 0.000 0.945 107 N CB 1.146 39.643 38.487 0.017 0.000 1.147 107 N HN 0.645 nan 8.380 nan 0.000 0.495 108 L N 1.834 123.133 121.223 0.127 0.000 2.456 108 L HA -0.209 4.131 4.340 0.000 0.000 0.225 108 L C 1.211 178.113 176.870 0.054 0.000 1.142 108 L CA 0.904 55.810 54.840 0.110 0.000 0.796 108 L CB -0.123 41.984 42.059 0.080 0.000 0.920 108 L HN 0.430 nan 8.230 nan 0.000 0.446 109 D N -0.379 120.024 120.400 0.006 0.000 2.183 109 D HA -0.107 4.534 4.640 0.000 0.000 0.205 109 D C 1.631 177.875 176.300 -0.093 0.000 0.962 109 D CA 0.860 54.840 54.000 -0.033 0.000 0.849 109 D CB 0.127 40.905 40.800 -0.036 0.000 0.978 109 D HN 0.241 nan 8.370 nan 0.000 0.488 110 D N -1.272 119.009 120.400 -0.197 0.000 2.348 110 D HA -0.011 4.629 4.640 0.000 0.000 0.211 110 D C 0.957 176.950 176.300 -0.510 0.000 0.998 110 D CA 0.468 54.226 54.000 -0.402 0.000 0.873 110 D CB 0.090 40.489 40.800 -0.669 0.000 0.925 110 D HN 0.400 nan 8.370 nan 0.000 0.524 111 Y N -0.451 119.821 120.300 -0.046 0.000 2.444 111 Y HA 0.235 4.785 4.550 -0.000 0.000 0.252 111 Y C 0.660 176.536 175.900 -0.040 0.000 1.091 111 Y CA -0.267 57.800 58.100 -0.055 0.000 1.276 111 Y CB 1.419 39.829 38.460 -0.083 0.000 1.170 111 Y HN -0.219 nan 8.280 nan 0.000 0.517 112 I N 0.152 120.768 120.570 0.076 0.000 2.730 112 I HA 0.230 4.400 4.170 0.000 0.000 0.298 112 I C -1.226 174.875 176.117 -0.025 0.000 1.089 112 I CA -0.889 60.400 61.300 -0.019 0.000 1.041 112 I CB 1.958 39.952 38.000 -0.010 0.000 1.235 112 I HN -0.076 nan 8.210 nan 0.000 0.423 113 D N 3.448 123.820 120.400 -0.046 0.000 2.344 113 D HA 0.507 5.147 4.640 0.000 0.000 0.239 113 D C 0.634 176.963 176.300 0.050 0.000 1.064 113 D CA -0.348 53.654 54.000 0.004 0.000 0.829 113 D CB 2.403 43.194 40.800 -0.015 0.000 1.129 113 D HN 0.655 nan 8.370 nan 0.000 0.506 114 A N 3.863 126.716 122.820 0.056 0.000 2.067 114 A HA -0.110 4.210 4.320 0.000 0.000 0.219 114 A C 1.608 179.225 177.584 0.053 0.000 1.158 114 A CA 1.143 53.211 52.037 0.052 0.000 0.661 114 A CB -0.139 18.882 19.000 0.036 0.000 0.801 114 A HN 0.682 nan 8.150 nan 0.000 0.452 115 E N -1.376 118.878 120.200 0.090 0.000 2.435 115 E HA -0.024 4.326 4.350 0.000 0.000 0.195 115 E C -0.031 176.429 176.600 -0.234 0.000 1.029 115 E CA 0.524 56.893 56.400 -0.051 0.000 0.865 115 E CB 0.067 29.727 29.700 -0.067 0.000 0.833 115 E HN 0.812 nan 8.360 nan 0.000 0.510 116 H N -0.716 118.360 119.070 0.010 0.000 2.562 116 H HA 0.237 4.793 4.556 0.000 0.000 0.249 116 H C 0.762 176.113 175.328 0.038 0.000 1.195 116 H CA -0.128 55.930 56.048 0.018 0.000 0.938 116 H CB 0.271 30.028 29.762 -0.009 0.000 1.891 116 H HN -0.006 nan 8.280 nan 0.000 0.595 117 L N -0.597 120.708 121.223 0.136 0.000 2.395 117 L HA 0.074 4.414 4.340 0.000 0.000 0.218 117 L C 2.180 179.224 176.870 0.290 0.000 1.130 117 L CA 1.068 56.020 54.840 0.186 0.000 0.826 117 L CB 0.211 42.348 42.059 0.130 0.000 0.941 117 L HN 0.506 nan 8.230 nan 0.000 0.451 118 G N -1.363 107.559 108.800 0.203 0.000 3.042 118 G HA2 -0.090 3.870 3.960 0.000 0.000 0.212 118 G HA3 -0.090 3.870 3.960 0.000 0.000 0.212 118 G C -0.230 174.825 174.900 0.258 0.000 1.166 118 G CA -0.044 45.188 45.100 0.220 0.000 0.767 118 G HN 0.218 nan 8.290 nan 0.000 0.546 119 D N -0.726 119.818 120.400 0.240 0.000 2.469 119 D HA 0.214 4.854 4.640 0.000 0.000 0.251 119 D C 0.717 177.073 176.300 0.094 0.000 1.173 119 D CA -1.175 52.946 54.000 0.202 0.000 0.882 119 D CB 0.698 41.616 40.800 0.198 0.000 1.129 119 D HN -0.093 nan 8.370 nan 0.000 0.549 120 F N 3.764 123.641 119.950 -0.121 0.000 2.192 120 F HA -0.162 4.365 4.527 -0.000 0.000 0.301 120 F C 1.159 176.761 175.800 -0.330 0.000 1.079 120 F CA 1.905 59.594 58.000 -0.518 0.000 1.303 120 F CB -0.048 38.609 39.000 -0.572 0.000 1.024 120 F HN 0.574 nan 8.300 nan 0.000 0.494 121 H N -1.655 117.245 119.070 -0.283 0.000 2.482 121 H HA 0.061 4.617 4.556 -0.000 0.000 0.286 121 H C 2.166 177.332 175.328 -0.269 0.000 1.017 121 H CA 1.133 56.977 56.048 -0.341 0.000 1.322 121 H CB 0.104 29.806 29.762 -0.101 0.000 1.426 121 H HN -0.052 nan 8.280 nan 0.000 0.546 122 R N -0.637 119.803 120.500 -0.100 0.000 2.280 122 R HA 0.054 4.394 4.340 0.000 0.000 0.195 122 R C 1.996 178.182 176.300 -0.189 0.000 0.935 122 R CA 0.872 56.876 56.100 -0.161 0.000 1.033 122 R CB -0.455 29.717 30.300 -0.213 0.000 0.964 122 R HN 0.407 nan 8.270 nan 0.000 0.489 123 T N 0.035 114.449 114.554 -0.234 0.000 2.708 123 T HA -0.045 4.305 4.350 0.000 0.000 0.266 123 T C 0.375 174.837 174.700 -0.397 0.000 1.037 123 T CA 1.388 63.280 62.100 -0.347 0.000 1.146 123 T CB -0.222 68.267 68.868 -0.631 0.000 0.865 123 T HN 0.343 nan 8.240 nan 0.000 0.435 124 Y N 0.286 120.482 120.300 -0.173 0.000 2.419 124 Y HA 0.445 4.995 4.550 0.000 0.000 0.328 124 Y C 1.396 177.239 175.900 -0.095 0.000 1.162 124 Y CA -0.747 57.288 58.100 -0.109 0.000 1.174 124 Y CB 1.516 39.912 38.460 -0.107 0.000 1.228 124 Y HN -0.211 nan 8.280 nan 0.000 0.473 125 K N 0.167 120.648 120.400 0.134 0.000 2.410 125 K HA 0.185 4.505 4.320 0.000 0.000 0.204 125 K C -0.147 176.483 176.600 0.050 0.000 1.268 125 K CA 0.190 56.503 56.287 0.044 0.000 0.896 125 K CB 0.498 32.991 32.500 -0.013 0.000 1.401 125 K HN 0.531 nan 8.250 nan 0.000 0.479 126 N N 1.862 120.640 118.700 0.130 0.000 2.660 126 N HA 0.094 4.834 4.740 0.000 0.000 0.316 126 N C 0.282 175.855 175.510 0.105 0.000 1.774 126 N CA 0.047 53.164 53.050 0.111 0.000 0.946 126 N CB 1.264 39.797 38.487 0.077 0.000 1.322 126 N HN 0.069 nan 8.380 nan 0.000 0.492 127 S N 0.129 115.851 115.700 0.037 0.000 2.374 127 S HA -0.246 4.224 4.470 0.000 0.000 0.227 127 S C 2.100 176.708 174.600 0.012 0.000 1.037 127 S CA 1.887 60.074 58.200 -0.021 0.000 1.024 127 S CB -0.347 62.878 63.200 0.041 0.000 0.861 127 S HN 0.649 nan 8.310 nan 0.000 0.456 128 E N 1.617 121.827 120.200 0.016 0.000 2.106 128 E HA -0.144 4.206 4.350 0.000 0.000 0.192 128 E C 1.822 178.440 176.600 0.031 0.000 0.984 128 E CA 1.367 57.779 56.400 0.019 0.000 0.806 128 E CB -0.895 28.821 29.700 0.026 0.000 0.750 128 E HN 0.806 nan 8.360 nan 0.000 0.458 129 E N -0.684 119.542 120.200 0.042 0.000 2.028 129 E HA -0.128 4.222 4.350 0.000 0.000 0.191 129 E C 2.212 178.816 176.600 0.006 0.000 0.988 129 E CA 1.125 57.562 56.400 0.061 0.000 0.799 129 E CB -0.146 29.635 29.700 0.134 0.000 0.755 129 E HN 0.377 nan 8.360 nan 0.000 0.447 130 L N 1.796 122.960 121.223 -0.098 0.000 2.013 130 L HA -0.240 4.101 4.340 0.000 0.000 0.212 130 L C 2.497 179.257 176.870 -0.184 0.000 1.073 130 L CA 2.009 56.594 54.840 -0.425 0.000 0.753 130 L CB -0.628 40.909 42.059 -0.870 0.000 0.890 130 L HN 0.055 nan 8.230 nan 0.000 0.432 131 R N -1.440 119.066 120.500 0.011 0.000 2.081 131 R HA -0.168 4.172 4.340 0.000 0.000 0.235 131 R C 2.511 178.829 176.300 0.030 0.000 1.131 131 R CA 1.655 57.840 56.100 0.141 0.000 0.960 131 R CB -0.406 29.997 30.300 0.170 0.000 0.856 131 R HN 0.483 nan 8.270 nan 0.000 0.436 132 S N -0.003 115.704 115.700 0.012 0.000 2.345 132 S HA -0.089 4.381 4.470 0.000 0.000 0.220 132 S C 1.899 176.485 174.600 -0.023 0.000 1.031 132 S CA 0.896 59.097 58.200 0.002 0.000 0.996 132 S CB -0.105 63.104 63.200 0.015 0.000 0.882 132 S HN 0.355 nan 8.310 nan 0.000 0.445 133 R N 0.677 121.157 120.500 -0.033 0.000 2.113 133 R HA -0.120 4.220 4.340 0.000 0.000 0.244 133 R C 2.236 178.493 176.300 -0.070 0.000 1.142 133 R CA 1.769 57.841 56.100 -0.047 0.000 0.953 133 R CB -1.070 29.195 30.300 -0.058 0.000 0.860 133 R HN 0.498 nan 8.270 nan 0.000 0.438 134 I N 0.601 121.118 120.570 -0.089 0.000 2.315 134 I HA -0.202 3.968 4.170 0.000 0.000 0.248 134 I C 2.367 178.409 176.117 -0.126 0.000 1.117 134 I CA 0.900 62.141 61.300 -0.098 0.000 1.404 134 I CB -0.158 37.800 38.000 -0.070 0.000 1.071 134 I HN -0.093 nan 8.210 nan 0.000 0.419 135 V N 0.468 120.302 119.914 -0.133 0.000 2.379 135 V HA -0.208 3.912 4.120 0.000 0.000 0.245 135 V C 2.607 178.633 176.094 -0.114 0.000 1.044 135 V CA 1.971 64.154 62.300 -0.195 0.000 1.036 135 V CB -0.821 30.879 31.823 -0.204 0.000 0.664 135 V HN 0.570 nan 8.190 nan 0.000 0.453 136 S N 1.508 117.167 115.700 -0.068 0.000 2.345 136 S HA -0.088 4.382 4.470 0.000 0.000 0.220 136 S C 2.237 176.806 174.600 -0.050 0.000 1.031 136 S CA 1.379 59.552 58.200 -0.044 0.000 0.996 136 S CB -1.311 61.874 63.200 -0.025 0.000 0.882 136 S HN 0.511 nan 8.310 nan 0.000 0.445 137 G N 1.696 110.464 108.800 -0.054 0.000 2.547 137 G HA2 -0.150 3.810 3.960 0.000 0.000 0.221 137 G HA3 -0.150 3.810 3.960 0.000 0.000 0.221 137 G C 1.288 176.150 174.900 -0.064 0.000 1.140 137 G CA 1.556 46.623 45.100 -0.055 0.000 0.760 137 G HN 0.538 nan 8.290 nan 0.000 0.583 138 I N -1.388 119.130 120.570 -0.088 0.000 3.814 138 I HA 0.271 4.441 4.170 0.000 0.000 0.264 138 I C 2.434 178.484 176.117 -0.112 0.000 1.145 138 I CA -0.067 61.171 61.300 -0.103 0.000 1.375 138 I CB -0.787 37.136 38.000 -0.128 0.000 1.638 138 I HN 0.070 nan 8.210 nan 0.000 0.432 139 I N 1.438 121.924 120.570 -0.140 0.000 2.162 139 I HA -0.228 3.942 4.170 0.000 0.000 0.238 139 I C 2.431 178.513 176.117 -0.058 0.000 1.076 139 I CA 1.740 62.961 61.300 -0.131 0.000 1.353 139 I CB -0.396 37.450 38.000 -0.258 0.000 1.063 139 I HN 0.175 nan 8.210 nan 0.000 0.408 140 T N 0.690 115.212 114.554 -0.053 0.000 2.594 140 T HA -0.169 4.181 4.350 0.000 0.000 0.266 140 T C -1.330 173.359 174.700 -0.017 0.000 1.070 140 T CA 0.974 63.063 62.100 -0.018 0.000 1.166 140 T CB -2.115 66.743 68.868 -0.018 0.000 0.862 140 T HN 0.168 nan 8.240 nan 0.000 0.436 141 P HA 0.350 nan 4.420 nan 0.000 0.242 141 P C -0.366 176.917 177.300 -0.028 0.000 1.116 141 P CA 0.801 63.885 63.100 -0.028 0.000 0.954 141 P CB -0.779 30.900 31.700 -0.035 0.000 0.908 142 I N 0.000 120.555 120.570 -0.026 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 142 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494