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 3ic2_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.151 176.094 0.095 0.000 1.182 1 V CA 0.000 62.330 62.300 0.050 0.000 1.235 1 V CB 0.000 31.841 31.823 0.029 0.000 1.184 2 H N 6.091 125.150 119.070 -0.017 0.000 2.638 2 H HA 0.719 5.275 4.556 0.000 0.000 0.317 2 H C -1.397 173.912 175.328 -0.031 0.000 1.006 2 H CA -0.608 55.427 56.048 -0.021 0.000 1.222 2 H CB 1.364 31.117 29.762 -0.015 0.000 1.419 2 H HN 0.602 nan 8.280 nan 0.000 0.489 3 L N 5.169 126.307 121.223 -0.142 0.000 2.307 3 L HA 0.321 4.661 4.340 0.000 0.000 0.284 3 L C 0.616 177.344 176.870 -0.238 0.000 1.023 3 L CA -0.982 53.714 54.840 -0.241 0.000 0.810 3 L CB 1.801 43.777 42.059 -0.138 0.000 1.231 3 L HN 0.781 nan 8.230 nan 0.000 0.423 4 T N -0.332 114.051 114.554 -0.285 0.000 2.856 4 T HA 0.126 4.476 4.350 0.000 0.000 0.306 4 T C -1.823 172.832 174.700 -0.076 0.000 1.062 4 T CA -1.192 60.821 62.100 -0.146 0.000 1.083 4 T CB 0.890 69.683 68.868 -0.126 0.000 0.984 4 T HN 0.359 nan 8.240 nan 0.000 0.542 5 P HA -0.078 nan 4.420 nan 0.000 0.218 5 P C 1.397 178.672 177.300 -0.042 0.000 1.148 5 P CA 1.018 64.102 63.100 -0.027 0.000 0.822 5 P CB 0.074 31.768 31.700 -0.010 0.000 0.784 6 E N -0.005 120.166 120.200 -0.048 0.000 2.106 6 E HA -0.200 4.150 4.350 0.000 0.000 0.192 6 E C 1.691 178.251 176.600 -0.067 0.000 0.984 6 E CA 1.006 57.376 56.400 -0.050 0.000 0.806 6 E CB -0.103 29.569 29.700 -0.046 0.000 0.750 6 E HN 0.311 nan 8.360 nan 0.000 0.458 7 E N 0.251 120.397 120.200 -0.091 0.000 2.072 7 E HA -0.177 4.173 4.350 0.000 0.000 0.190 7 E C 2.041 178.564 176.600 -0.127 0.000 0.982 7 E CA 0.816 57.145 56.400 -0.117 0.000 0.803 7 E CB -0.011 29.602 29.700 -0.145 0.000 0.755 7 E HN -0.040 nan 8.360 nan 0.000 0.453 8 K N 1.232 121.565 120.400 -0.112 0.000 2.044 8 K HA -0.158 4.162 4.320 0.000 0.000 0.210 8 K C 2.111 178.662 176.600 -0.082 0.000 1.049 8 K CA 1.878 58.103 56.287 -0.104 0.000 0.927 8 K CB -0.354 32.103 32.500 -0.072 0.000 0.713 8 K HN -0.067 nan 8.250 nan 0.000 0.443 9 S N 0.009 115.674 115.700 -0.059 0.000 2.356 9 S HA -0.101 4.370 4.470 0.000 0.000 0.223 9 S C 2.047 176.628 174.600 -0.031 0.000 1.032 9 S CA 1.139 59.317 58.200 -0.037 0.000 1.005 9 S CB -0.519 62.664 63.200 -0.029 0.000 0.867 9 S HN 0.528 nan 8.310 nan 0.000 0.449 10 A N 1.091 123.884 122.820 -0.044 0.000 1.930 10 A HA -0.001 4.320 4.320 0.000 0.000 0.217 10 A C 2.314 179.894 177.584 -0.006 0.000 1.175 10 A CA 1.292 53.311 52.037 -0.029 0.000 0.627 10 A CB -0.759 18.215 19.000 -0.044 0.000 0.815 10 A HN 0.345 nan 8.150 nan 0.000 0.443 11 V N -0.407 119.457 119.914 -0.084 0.000 2.358 11 V HA -0.185 3.935 4.120 0.000 0.000 0.246 11 V C 2.690 178.806 176.094 0.035 0.000 1.047 11 V CA 2.374 64.580 62.300 -0.156 0.000 1.035 11 V CB -1.195 30.345 31.823 -0.471 0.000 0.658 11 V HN 0.581 nan 8.190 nan 0.000 0.452 12 T N 0.457 115.015 114.554 0.006 0.000 2.737 12 T HA -0.087 4.264 4.350 0.000 0.000 0.265 12 T C 2.122 176.898 174.700 0.126 0.000 1.038 12 T CA 1.512 63.654 62.100 0.071 0.000 1.144 12 T CB -0.407 68.470 68.868 0.016 0.000 0.866 12 T HN 0.544 nan 8.240 nan 0.000 0.434 13 A N 1.335 124.198 122.820 0.071 0.000 1.883 13 A HA -0.053 4.267 4.320 0.000 0.000 0.217 13 A C 2.274 179.893 177.584 0.059 0.000 1.186 13 A CA 1.532 53.601 52.037 0.054 0.000 0.624 13 A CB -0.920 18.091 19.000 0.018 0.000 0.822 13 A HN 0.420 nan 8.150 nan 0.000 0.444 14 L N -1.373 119.891 121.223 0.067 0.000 2.027 14 L HA -0.121 4.219 4.340 0.000 0.000 0.206 14 L C 2.338 179.257 176.870 0.081 0.000 1.074 14 L CA 1.865 56.680 54.840 -0.042 0.000 0.745 14 L CB -0.475 41.587 42.059 0.004 0.000 0.898 14 L HN 0.682 nan 8.230 nan 0.000 0.433 15 W N 0.443 121.802 121.300 0.099 0.000 2.421 15 W HA -0.140 4.520 4.660 0.000 0.000 0.270 15 W C 1.885 178.475 176.519 0.118 0.000 1.233 15 W CA 1.202 58.642 57.345 0.158 0.000 1.226 15 W CB -0.300 29.275 29.460 0.192 0.000 1.121 15 W HN 0.411 nan 8.180 nan 0.000 0.579 16 G N 0.723 109.651 108.800 0.212 0.000 2.448 16 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 16 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 16 G C 1.458 176.390 174.900 0.052 0.000 1.127 16 G CA 0.720 45.890 45.100 0.117 0.000 0.766 16 G HN 0.274 nan 8.290 nan 0.000 0.552 17 K N -0.082 120.358 120.400 0.066 0.000 2.404 17 K HA 0.237 4.557 4.320 0.000 0.000 0.194 17 K C 0.344 177.030 176.600 0.144 0.000 1.023 17 K CA -0.379 55.980 56.287 0.120 0.000 1.094 17 K CB 0.786 33.409 32.500 0.205 0.000 0.841 17 K HN 0.122 nan 8.250 nan 0.000 0.523 18 V N 2.867 122.795 119.914 0.023 0.000 2.740 18 V HA -0.068 4.052 4.120 0.000 0.000 0.303 18 V C 0.531 176.525 176.094 -0.168 0.000 1.054 18 V CA -0.366 61.861 62.300 -0.123 0.000 1.106 18 V CB 0.601 32.047 31.823 -0.628 0.000 0.957 18 V HN 0.298 nan 8.190 nan 0.000 0.486 19 N N 3.786 122.400 118.700 -0.144 0.000 2.482 19 N HA 0.059 4.800 4.740 0.000 0.000 0.242 19 N C 0.677 176.114 175.510 -0.122 0.000 1.100 19 N CA 0.090 53.071 53.050 -0.116 0.000 0.946 19 N CB 1.417 39.839 38.487 -0.109 0.000 1.227 19 N HN 0.525 nan 8.380 nan 0.000 0.508 20 V N 3.147 122.993 119.914 -0.114 0.000 2.828 20 V HA -0.166 3.955 4.120 0.000 0.000 0.260 20 V C 0.857 176.932 176.094 -0.031 0.000 1.101 20 V CA 1.687 63.941 62.300 -0.077 0.000 1.123 20 V CB -0.102 31.704 31.823 -0.029 0.000 0.704 20 V HN 0.527 nan 8.190 nan 0.000 0.493 21 D N -1.104 119.276 120.400 -0.033 0.000 2.348 21 D HA 0.014 4.655 4.640 0.000 0.000 0.211 21 D C 1.997 178.287 176.300 -0.017 0.000 0.998 21 D CA 0.480 54.469 54.000 -0.017 0.000 0.873 21 D CB 0.350 41.139 40.800 -0.019 0.000 0.925 21 D HN 0.498 nan 8.370 nan 0.000 0.524 22 E N -0.355 119.829 120.200 -0.027 0.000 2.476 22 E HA 0.065 4.416 4.350 0.000 0.000 0.193 22 E C 2.376 178.972 176.600 -0.006 0.000 0.966 22 E CA 0.084 56.478 56.400 -0.010 0.000 1.114 22 E CB -0.325 29.370 29.700 -0.008 0.000 1.151 22 E HN -0.064 nan 8.360 nan 0.000 0.487 23 V N 2.018 121.919 119.914 -0.022 0.000 2.277 23 V HA -0.325 3.795 4.120 0.000 0.000 0.255 23 V C 2.383 178.434 176.094 -0.071 0.000 1.074 23 V CA 2.505 64.758 62.300 -0.078 0.000 1.058 23 V CB -1.286 30.440 31.823 -0.161 0.000 0.656 23 V HN 0.421 nan 8.190 nan 0.000 0.449 24 G N -0.611 108.172 108.800 -0.029 0.000 2.418 24 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 24 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 24 G C 1.578 176.491 174.900 0.022 0.000 1.158 24 G CA 0.956 46.069 45.100 0.022 0.000 0.771 24 G HN 0.648 nan 8.290 nan 0.000 0.545 25 G N 0.538 109.346 108.800 0.013 0.000 2.422 25 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 25 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 25 G C 1.570 176.463 174.900 -0.011 0.000 1.140 25 G CA 1.253 46.362 45.100 0.015 0.000 0.775 25 G HN 0.555 nan 8.290 nan 0.000 0.545 26 E N 0.860 121.042 120.200 -0.030 0.000 2.106 26 E HA 0.101 4.452 4.350 0.000 0.000 0.192 26 E C 2.569 179.119 176.600 -0.084 0.000 0.984 26 E CA 1.422 57.787 56.400 -0.059 0.000 0.806 26 E CB -0.401 29.255 29.700 -0.074 0.000 0.750 26 E HN 0.262 nan 8.360 nan 0.000 0.458 27 A N 0.675 123.447 122.820 -0.079 0.000 1.872 27 A HA -0.063 4.258 4.320 0.000 0.000 0.214 27 A C 2.188 179.757 177.584 -0.025 0.000 1.187 27 A CA 1.343 53.338 52.037 -0.070 0.000 0.614 27 A CB -0.853 18.105 19.000 -0.071 0.000 0.826 27 A HN 0.399 nan 8.150 nan 0.000 0.442 28 L N 0.350 121.574 121.223 0.001 0.000 2.017 28 L HA -0.040 4.301 4.340 0.000 0.000 0.208 28 L C 2.381 179.213 176.870 -0.062 0.000 1.073 28 L CA 2.511 57.350 54.840 -0.001 0.000 0.745 28 L CB -1.196 40.874 42.059 0.018 0.000 0.894 28 L HN 0.299 nan 8.230 nan 0.000 0.432 29 G N -0.859 107.904 108.800 -0.061 0.000 2.440 29 G HA2 -0.292 3.669 3.960 0.000 0.000 0.218 29 G HA3 -0.292 3.669 3.960 0.000 0.000 0.218 29 G C 1.794 176.643 174.900 -0.086 0.000 1.154 29 G CA 0.873 45.929 45.100 -0.074 0.000 0.767 29 G HN 0.413 nan 8.290 nan 0.000 0.552 30 R N -0.676 119.770 120.500 -0.089 0.000 2.115 30 R HA 0.061 4.401 4.340 0.000 0.000 0.230 30 R C 2.477 178.715 176.300 -0.105 0.000 1.111 30 R CA 0.835 56.866 56.100 -0.115 0.000 0.976 30 R CB -0.385 29.837 30.300 -0.129 0.000 0.870 30 R HN 0.388 nan 8.270 nan 0.000 0.445 31 L N 1.044 122.244 121.223 -0.039 0.000 2.012 31 L HA -0.166 4.174 4.340 0.000 0.000 0.210 31 L C 1.803 178.652 176.870 -0.034 0.000 1.073 31 L CA 1.754 56.619 54.840 0.042 0.000 0.748 31 L CB -0.229 41.877 42.059 0.079 0.000 0.891 31 L HN 0.137 nan 8.230 nan 0.000 0.431 32 L N -1.784 119.395 121.223 -0.075 0.000 2.291 32 L HA -0.102 4.239 4.340 0.000 0.000 0.214 32 L C 2.230 179.019 176.870 -0.134 0.000 1.120 32 L CA 0.422 55.206 54.840 -0.094 0.000 0.799 32 L CB -0.517 41.491 42.059 -0.085 0.000 0.925 32 L HN 0.166 nan 8.230 nan 0.000 0.446 33 V N -1.069 118.754 119.914 -0.152 0.000 2.599 33 V HA -0.094 4.026 4.120 0.000 0.000 0.245 33 V C 2.263 178.208 176.094 -0.249 0.000 1.046 33 V CA 0.756 62.958 62.300 -0.164 0.000 1.065 33 V CB 0.669 32.409 31.823 -0.138 0.000 0.703 33 V HN 0.144 nan 8.190 nan 0.000 0.464 34 V N -1.358 118.337 119.914 -0.365 0.000 2.591 34 V HA -0.059 4.061 4.120 0.000 0.000 0.249 34 V C 0.614 176.172 176.094 -0.893 0.000 1.053 34 V CA 1.173 63.097 62.300 -0.627 0.000 1.068 34 V CB -0.510 30.824 31.823 -0.814 0.000 0.689 34 V HN 0.591 nan 8.190 nan 0.000 0.462 35 Y N -0.892 119.151 120.300 -0.429 0.000 2.787 35 Y HA 0.407 4.957 4.550 0.000 0.000 0.352 35 Y C -1.843 173.473 175.900 -0.973 0.000 1.027 35 Y CA -3.014 54.497 58.100 -0.982 0.000 1.219 35 Y CB 0.568 38.354 38.460 -1.123 0.000 1.110 35 Y HN 0.115 nan 8.280 nan 0.000 0.614 36 P HA -0.240 nan 4.420 nan 0.000 0.218 36 P C 1.294 178.552 177.300 -0.070 0.000 1.152 36 P CA 2.250 65.248 63.100 -0.169 0.000 0.857 36 P CB -0.037 31.659 31.700 -0.007 0.000 0.787 37 W N -0.392 120.974 121.300 0.110 0.000 2.465 37 W HA -0.088 4.572 4.660 0.000 0.000 0.268 37 W C 1.579 178.182 176.519 0.140 0.000 1.242 37 W CA 1.485 58.880 57.345 0.084 0.000 1.248 37 W CB -2.504 26.998 29.460 0.070 0.000 1.118 37 W HN -0.058 nan 8.180 nan 0.000 0.587 38 T N -1.741 112.708 114.554 -0.174 0.000 3.007 38 T HA -0.161 4.189 4.350 0.000 0.000 0.270 38 T C 1.543 176.438 174.700 0.325 0.000 1.107 38 T CA 1.478 63.700 62.100 0.204 0.000 1.118 38 T CB -0.511 68.396 68.868 0.064 0.000 0.889 38 T HN 0.459 nan 8.240 nan 0.000 0.506 39 Q N 0.519 120.416 119.800 0.161 0.000 2.226 39 Q HA -0.019 4.322 4.340 0.000 0.000 0.204 39 Q C 2.461 178.523 176.000 0.102 0.000 0.975 39 Q CA 1.059 56.960 55.803 0.164 0.000 0.866 39 Q CB -0.236 28.544 28.738 0.069 0.000 0.915 39 Q HN 0.540 nan 8.270 nan 0.000 0.440 40 R N 0.048 120.552 120.500 0.007 0.000 2.139 40 R HA -0.167 4.174 4.340 0.000 0.000 0.243 40 R C 1.366 177.479 176.300 -0.312 0.000 1.145 40 R CA 1.403 57.397 56.100 -0.176 0.000 0.976 40 R CB -0.094 30.029 30.300 -0.295 0.000 0.866 40 R HN 0.190 nan 8.270 nan 0.000 0.449 41 F N -1.431 118.408 119.950 -0.185 0.000 2.661 41 F HA 0.025 4.553 4.527 0.000 0.000 0.298 41 F C 0.668 176.024 175.800 -0.740 0.000 1.137 41 F CA 0.598 58.319 58.000 -0.464 0.000 1.454 41 F CB 0.267 38.877 39.000 -0.650 0.000 1.103 41 F HN -0.036 nan 8.300 nan 0.000 0.577 42 F N -0.790 119.078 119.950 -0.137 0.000 2.764 42 F HA 0.217 4.744 4.527 0.000 0.000 0.310 42 F C 1.430 177.088 175.800 -0.237 0.000 1.124 42 F CA -0.623 57.115 58.000 -0.437 0.000 1.252 42 F CB -0.605 37.932 39.000 -0.771 0.000 1.010 42 F HN -0.080 nan 8.300 nan 0.000 0.518 43 E N 0.234 120.443 120.200 0.015 0.000 2.396 43 E HA -0.178 4.172 4.350 0.000 0.000 0.200 43 E C 1.954 178.623 176.600 0.115 0.000 1.023 43 E CA 1.386 57.819 56.400 0.055 0.000 0.857 43 E CB -0.008 29.698 29.700 0.010 0.000 0.775 43 E HN 0.392 nan 8.360 nan 0.000 0.525 44 S N -0.577 115.226 115.700 0.172 0.000 2.575 44 S HA 0.026 4.496 4.470 0.000 0.000 0.215 44 S C 1.307 176.134 174.600 0.378 0.000 0.966 44 S CA -0.238 58.099 58.200 0.230 0.000 0.911 44 S CB -0.075 63.250 63.200 0.209 0.000 0.780 44 S HN 0.070 nan 8.310 nan 0.000 0.514 45 F N 2.895 122.897 119.950 0.087 0.000 2.661 45 F HA 0.383 4.910 4.527 0.001 0.000 0.298 45 F C 1.938 177.761 175.800 0.039 0.000 1.137 45 F CA -0.144 57.895 58.000 0.065 0.000 1.454 45 F CB -0.681 38.359 39.000 0.067 0.000 1.103 45 F HN 0.525 nan 8.300 nan 0.000 0.577 46 G N -0.364 108.567 108.800 0.217 0.000 2.464 46 G HA2 -0.223 3.738 3.960 0.000 0.000 0.216 46 G HA3 -0.223 3.738 3.960 0.000 0.000 0.216 46 G C -0.778 174.183 174.900 0.101 0.000 1.186 46 G CA -0.414 44.757 45.100 0.119 0.000 1.010 46 G HN 0.066 nan 8.290 nan 0.000 0.585 47 D N 1.252 121.693 120.400 0.068 0.000 2.412 47 D HA 0.366 5.007 4.640 0.000 0.000 0.257 47 D C 1.092 177.424 176.300 0.053 0.000 1.217 47 D CA 0.446 54.476 54.000 0.050 0.000 0.897 47 D CB 0.196 41.014 40.800 0.032 0.000 1.132 47 D HN 0.457 nan 8.370 nan 0.000 0.493 48 L N 2.830 124.080 121.223 0.045 0.000 3.439 48 L HA 0.020 4.360 4.340 0.000 0.000 0.313 48 L C 1.866 178.746 176.870 0.016 0.000 1.292 48 L CA -0.166 54.693 54.840 0.032 0.000 1.020 48 L CB 0.311 42.395 42.059 0.043 0.000 1.424 48 L HN 0.283 nan 8.230 nan 0.000 0.612 49 S N -1.095 114.614 115.700 0.015 0.000 2.442 49 S HA -0.047 4.423 4.470 0.000 0.000 0.236 49 S C 0.989 175.588 174.600 -0.001 0.000 1.007 49 S CA 0.978 59.183 58.200 0.008 0.000 0.965 49 S CB -0.499 62.706 63.200 0.009 0.000 0.773 49 S HN 0.535 nan 8.310 nan 0.000 0.504 50 T N -3.910 110.640 114.554 -0.006 0.000 2.868 50 T HA 0.544 4.894 4.350 0.000 0.000 0.306 50 T C -2.868 171.818 174.700 -0.024 0.000 1.224 50 T CA -1.674 60.417 62.100 -0.015 0.000 1.012 50 T CB 1.537 70.397 68.868 -0.013 0.000 1.221 50 T HN -0.255 nan 8.240 nan 0.000 0.499 51 P HA -0.126 nan 4.420 nan 0.000 0.214 51 P C 1.108 178.386 177.300 -0.037 0.000 1.169 51 P CA 1.337 64.409 63.100 -0.046 0.000 0.908 51 P CB -0.027 31.641 31.700 -0.054 0.000 0.791 52 D N -1.048 119.335 120.400 -0.029 0.000 2.149 52 D HA -0.151 4.489 4.640 0.000 0.000 0.198 52 D C 1.950 178.240 176.300 -0.016 0.000 0.990 52 D CA 1.660 55.647 54.000 -0.023 0.000 0.839 52 D CB -0.702 40.086 40.800 -0.019 0.000 0.948 52 D HN 0.098 nan 8.370 nan 0.000 0.460 53 A N 0.566 123.379 122.820 -0.012 0.000 1.898 53 A HA -0.116 4.204 4.320 0.000 0.000 0.216 53 A C 2.570 180.154 177.584 0.001 0.000 1.181 53 A CA 1.083 53.119 52.037 -0.003 0.000 0.620 53 A CB -0.661 18.341 19.000 0.002 0.000 0.819 53 A HN 0.140 nan 8.150 nan 0.000 0.442 54 V N 0.075 119.985 119.914 -0.007 0.000 2.261 54 V HA -0.266 3.854 4.120 0.000 0.000 0.246 54 V C 2.612 178.699 176.094 -0.012 0.000 1.047 54 V CA 2.022 64.317 62.300 -0.008 0.000 1.015 54 V CB -0.646 31.159 31.823 -0.030 0.000 0.642 54 V HN 0.507 nan 8.190 nan 0.000 0.446 55 M N 0.466 120.051 119.600 -0.024 0.000 2.358 55 M HA -0.015 4.465 4.480 0.000 0.000 0.264 55 M C 1.986 178.277 176.300 -0.015 0.000 1.064 55 M CA 1.677 56.962 55.300 -0.025 0.000 1.093 55 M CB -1.592 30.988 32.600 -0.034 0.000 1.401 55 M HN 0.433 nan 8.290 nan 0.000 0.440 56 G N -0.272 108.522 108.800 -0.010 0.000 3.088 56 G HA2 -0.053 3.907 3.960 0.000 0.000 0.217 56 G HA3 -0.053 3.907 3.960 0.000 0.000 0.217 56 G C 0.557 175.455 174.900 -0.004 0.000 1.159 56 G CA -0.285 44.811 45.100 -0.008 0.000 0.760 56 G HN 0.373 nan 8.290 nan 0.000 0.550 57 N N 1.445 120.147 118.700 0.005 0.000 2.438 57 N HA 0.118 4.858 4.740 0.000 0.000 0.267 57 N C -1.407 174.099 175.510 -0.007 0.000 1.222 57 N CA -1.430 51.626 53.050 0.011 0.000 0.930 57 N CB 1.976 40.491 38.487 0.047 0.000 1.083 57 N HN -0.093 nan 8.380 nan 0.000 0.476 58 P HA -0.169 nan 4.420 nan 0.000 0.214 58 P C 0.919 178.164 177.300 -0.091 0.000 1.163 58 P CA 1.826 64.897 63.100 -0.047 0.000 0.889 58 P CB 0.265 31.936 31.700 -0.049 0.000 0.790 59 K N -0.604 119.692 120.400 -0.173 0.000 2.160 59 K HA -0.107 4.213 4.320 0.000 0.000 0.206 59 K C 1.948 178.346 176.600 -0.336 0.000 1.047 59 K CA 1.260 57.290 56.287 -0.429 0.000 0.930 59 K CB -0.882 31.157 32.500 -0.769 0.000 0.720 59 K HN 0.053 nan 8.250 nan 0.000 0.450 60 V N 1.696 121.596 119.914 -0.022 0.000 2.358 60 V HA -0.229 3.892 4.120 0.000 0.000 0.246 60 V C 2.368 178.515 176.094 0.088 0.000 1.047 60 V CA 1.621 64.014 62.300 0.155 0.000 1.035 60 V CB -0.356 31.531 31.823 0.106 0.000 0.658 60 V HN 0.330 nan 8.190 nan 0.000 0.452 61 K N 0.338 120.754 120.400 0.027 0.000 2.097 61 K HA -0.126 4.194 4.320 0.000 0.000 0.205 61 K C 2.147 178.766 176.600 0.031 0.000 1.050 61 K CA 1.429 57.729 56.287 0.021 0.000 0.938 61 K CB -0.246 32.254 32.500 0.000 0.000 0.718 61 K HN 0.411 nan 8.250 nan 0.000 0.442 62 A N 0.329 123.157 122.820 0.014 0.000 1.873 62 A HA -0.192 4.128 4.320 0.000 0.000 0.215 62 A C 1.938 179.574 177.584 0.086 0.000 1.186 62 A CA 1.767 53.818 52.037 0.023 0.000 0.616 62 A CB -0.887 18.100 19.000 -0.022 0.000 0.823 62 A HN 0.543 nan 8.150 nan 0.000 0.442 63 H N -0.277 118.818 119.070 0.041 0.000 2.423 63 H HA 0.011 4.567 4.556 0.000 0.000 0.297 63 H C 2.125 177.552 175.328 0.164 0.000 1.075 63 H CA 1.437 57.581 56.048 0.161 0.000 1.342 63 H CB -0.450 29.529 29.762 0.362 0.000 1.395 63 H HN 0.370 nan 8.280 nan 0.000 0.530 64 G N 0.360 109.238 108.800 0.129 0.000 2.442 64 G HA2 -0.298 3.663 3.960 0.000 0.000 0.219 64 G HA3 -0.298 3.663 3.960 0.000 0.000 0.219 64 G C 1.689 176.622 174.900 0.055 0.000 1.141 64 G CA 0.800 45.947 45.100 0.078 0.000 0.763 64 G HN 0.371 nan 8.290 nan 0.000 0.554 65 K N 0.354 120.780 120.400 0.044 0.000 2.032 65 K HA -0.108 4.213 4.320 0.000 0.000 0.209 65 K C 2.630 179.268 176.600 0.065 0.000 1.048 65 K CA 1.515 57.833 56.287 0.051 0.000 0.927 65 K CB -0.130 32.394 32.500 0.039 0.000 0.712 65 K HN 0.248 nan 8.250 nan 0.000 0.441 66 K N 0.296 120.706 120.400 0.016 0.000 2.026 66 K HA -0.129 4.191 4.320 0.000 0.000 0.208 66 K C 2.059 178.704 176.600 0.075 0.000 1.048 66 K CA 1.432 57.729 56.287 0.017 0.000 0.929 66 K CB -0.224 32.236 32.500 -0.067 0.000 0.713 66 K HN -0.056 nan 8.250 nan 0.000 0.439 67 V N 1.768 121.716 119.914 0.057 0.000 2.282 67 V HA -0.264 3.856 4.120 0.000 0.000 0.249 67 V C 2.245 178.576 176.094 0.395 0.000 1.057 67 V CA 1.630 64.059 62.300 0.215 0.000 1.032 67 V CB -0.458 31.503 31.823 0.231 0.000 0.645 67 V HN 0.238 nan 8.190 nan 0.000 0.447 68 L N 1.062 122.483 121.223 0.330 0.000 2.042 68 L HA -0.063 4.278 4.340 0.000 0.000 0.210 68 L C 2.411 179.564 176.870 0.472 0.000 1.076 68 L CA 2.374 57.470 54.840 0.427 0.000 0.749 68 L CB -1.317 40.886 42.059 0.239 0.000 0.893 68 L HN 0.310 nan 8.230 nan 0.000 0.432 69 G N -1.214 107.766 108.800 0.300 0.000 2.476 69 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 69 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 69 G C 1.629 176.676 174.900 0.244 0.000 1.164 69 G CA 1.007 46.257 45.100 0.249 0.000 0.768 69 G HN 0.624 nan 8.290 nan 0.000 0.560 70 A N 0.345 123.301 122.820 0.227 0.000 1.883 70 A HA 0.042 4.362 4.320 0.000 0.000 0.217 70 A C 2.209 179.961 177.584 0.281 0.000 1.186 70 A CA 1.613 53.757 52.037 0.178 0.000 0.624 70 A CB -0.659 18.483 19.000 0.236 0.000 0.822 70 A HN 0.294 nan 8.150 nan 0.000 0.444 71 F N 0.884 121.018 119.950 0.307 0.000 2.161 71 F HA -0.193 4.335 4.527 0.000 0.000 0.300 71 F C 2.869 178.707 175.800 0.062 0.000 1.089 71 F CA 1.811 59.942 58.000 0.217 0.000 1.282 71 F CB -0.359 38.759 39.000 0.196 0.000 1.010 71 F HN 0.166 nan 8.300 nan 0.000 0.485 72 S N -0.262 115.646 115.700 0.345 0.000 2.356 72 S HA -0.205 4.265 4.470 0.000 0.000 0.223 72 S C 1.694 176.338 174.600 0.072 0.000 1.032 72 S CA 1.469 59.793 58.200 0.206 0.000 1.005 72 S CB -0.423 63.027 63.200 0.416 0.000 0.867 72 S HN 0.363 nan 8.310 nan 0.000 0.449 73 D N 1.240 121.689 120.400 0.081 0.000 2.116 73 D HA -0.097 4.543 4.640 0.000 0.000 0.193 73 D C 2.159 178.479 176.300 0.032 0.000 0.998 73 D CA 1.406 55.419 54.000 0.022 0.000 0.836 73 D CB -0.888 39.850 40.800 -0.103 0.000 0.951 73 D HN 0.478 nan 8.370 nan 0.000 0.449 74 G N 0.913 109.757 108.800 0.074 0.000 2.440 74 G HA2 -0.218 3.743 3.960 0.000 0.000 0.218 74 G HA3 -0.218 3.743 3.960 0.000 0.000 0.218 74 G C 1.771 176.694 174.900 0.038 0.000 1.154 74 G CA 0.248 45.466 45.100 0.197 0.000 0.767 74 G HN 0.274 nan 8.290 nan 0.000 0.552 75 L N 0.569 121.746 121.223 -0.076 0.000 2.353 75 L HA 0.023 4.363 4.340 0.000 0.000 0.220 75 L C 2.852 179.614 176.870 -0.181 0.000 1.133 75 L CA 0.646 55.372 54.840 -0.191 0.000 0.798 75 L CB -0.061 41.760 42.059 -0.397 0.000 0.922 75 L HN 0.340 nan 8.230 nan 0.000 0.445 76 A N -2.418 120.270 122.820 -0.220 0.000 2.348 76 A HA 0.083 4.403 4.320 0.000 0.000 0.224 76 A C 0.627 177.761 177.584 -0.750 0.000 1.227 76 A CA 0.061 51.844 52.037 -0.423 0.000 0.885 76 A CB -0.077 18.648 19.000 -0.458 0.000 0.933 76 A HN 0.424 nan 8.150 nan 0.000 0.506 77 H N -1.030 118.016 119.070 -0.040 0.000 3.237 77 H HA 0.159 4.716 4.556 0.000 0.000 0.224 77 H C 0.211 175.531 175.328 -0.012 0.000 1.370 77 H CA -0.349 55.679 56.048 -0.034 0.000 1.112 77 H CB -0.131 29.597 29.762 -0.057 0.000 2.482 77 H HN 0.246 nan 8.280 nan 0.000 0.561 78 L N 0.893 122.140 121.223 0.041 0.000 2.447 78 L HA -0.167 4.173 4.340 0.000 0.000 0.225 78 L C 1.497 178.396 176.870 0.049 0.000 1.148 78 L CA 1.770 56.630 54.840 0.035 0.000 0.808 78 L CB -0.302 41.750 42.059 -0.011 0.000 0.928 78 L HN 0.363 nan 8.230 nan 0.000 0.448 79 D N -2.062 118.373 120.400 0.059 0.000 2.317 79 D HA -0.103 4.537 4.640 0.000 0.000 0.211 79 D C 0.873 177.200 176.300 0.045 0.000 0.966 79 D CA 0.503 54.532 54.000 0.048 0.000 0.876 79 D CB -0.141 40.686 40.800 0.045 0.000 0.927 79 D HN 0.246 nan 8.370 nan 0.000 0.519 80 N N -0.151 118.585 118.700 0.060 0.000 2.700 80 N HA 0.058 4.798 4.740 0.000 0.000 0.242 80 N C 0.274 175.813 175.510 0.048 0.000 1.541 80 N CA -0.125 52.943 53.050 0.030 0.000 0.764 80 N CB 0.317 38.797 38.487 -0.012 0.000 1.319 80 N HN -0.149 nan 8.380 nan 0.000 0.518 81 L N 0.647 121.922 121.223 0.088 0.000 1.994 81 L HA -0.069 4.271 4.340 0.000 0.000 0.208 81 L C 2.121 179.090 176.870 0.165 0.000 1.071 81 L CA 1.433 56.381 54.840 0.179 0.000 0.745 81 L CB -0.824 41.303 42.059 0.114 0.000 0.892 81 L HN 0.477 nan 8.230 nan 0.000 0.431 82 K N -0.039 120.400 120.400 0.066 0.000 2.077 82 K HA -0.214 4.106 4.320 0.000 0.000 0.213 82 K C 2.017 178.587 176.600 -0.050 0.000 1.051 82 K CA 1.725 58.016 56.287 0.007 0.000 0.929 82 K CB -0.967 31.533 32.500 -0.000 0.000 0.715 82 K HN 0.468 nan 8.250 nan 0.000 0.451 83 G N 0.277 109.041 108.800 -0.061 0.000 2.414 83 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 83 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 83 G C 1.593 176.405 174.900 -0.147 0.000 1.188 83 G CA 1.408 46.442 45.100 -0.110 0.000 0.783 83 G HN 0.281 nan 8.290 nan 0.000 0.537 84 T N 0.920 115.367 114.554 -0.178 0.000 2.737 84 T HA -0.106 4.244 4.350 0.000 0.000 0.269 84 T C 1.427 175.847 174.700 -0.468 0.000 1.040 84 T CA 0.998 62.883 62.100 -0.359 0.000 1.142 84 T CB -0.284 68.330 68.868 -0.423 0.000 0.861 84 T HN 0.235 nan 8.240 nan 0.000 0.456 85 F N 0.418 120.282 119.950 -0.143 0.000 2.668 85 F HA 0.544 5.071 4.527 0.001 0.000 0.297 85 F C 1.796 177.506 175.800 -0.150 0.000 1.124 85 F CA -0.747 57.160 58.000 -0.156 0.000 1.353 85 F CB -0.366 38.509 39.000 -0.209 0.000 0.992 85 F HN 0.070 nan 8.300 nan 0.000 0.524 86 A N -0.248 122.545 122.820 -0.045 0.000 1.902 86 A HA -0.147 4.173 4.320 0.000 0.000 0.217 86 A C 2.330 179.893 177.584 -0.036 0.000 1.181 86 A CA 2.360 54.344 52.037 -0.088 0.000 0.623 86 A CB -0.901 18.020 19.000 -0.131 0.000 0.818 86 A HN 0.303 nan 8.150 nan 0.000 0.443 87 T N 0.515 115.052 114.554 -0.028 0.000 2.668 87 T HA -0.079 4.272 4.350 0.000 0.000 0.262 87 T C 1.835 176.573 174.700 0.064 0.000 1.045 87 T CA 1.505 63.608 62.100 0.005 0.000 1.152 87 T CB -0.435 68.427 68.868 -0.011 0.000 0.864 87 T HN 0.371 nan 8.240 nan 0.000 0.419 88 L N 0.992 122.275 121.223 0.099 0.000 2.079 88 L HA -0.134 4.206 4.340 0.000 0.000 0.210 88 L C 2.843 179.848 176.870 0.225 0.000 1.081 88 L CA 1.197 56.163 54.840 0.211 0.000 0.752 88 L CB -0.721 41.466 42.059 0.213 0.000 0.896 88 L HN 0.299 nan 8.230 nan 0.000 0.433 89 S N -0.309 115.442 115.700 0.086 0.000 2.382 89 S HA -0.263 4.208 4.470 0.000 0.000 0.228 89 S C 1.943 176.613 174.600 0.116 0.000 1.027 89 S CA 1.816 60.047 58.200 0.053 0.000 0.991 89 S CB -0.088 63.124 63.200 0.020 0.000 0.823 89 S HN 0.526 nan 8.310 nan 0.000 0.469 90 E N -0.270 119.982 120.200 0.087 0.000 2.107 90 E HA -0.090 4.260 4.350 0.000 0.000 0.191 90 E C 2.068 178.703 176.600 0.058 0.000 0.982 90 E CA 0.913 57.348 56.400 0.058 0.000 0.809 90 E CB -0.247 29.471 29.700 0.031 0.000 0.756 90 E HN 0.483 nan 8.360 nan 0.000 0.459 91 L N 0.565 121.844 121.223 0.095 0.000 2.046 91 L HA -0.154 4.186 4.340 0.000 0.000 0.208 91 L C 1.808 178.680 176.870 0.003 0.000 1.077 91 L CA 2.054 56.920 54.840 0.043 0.000 0.747 91 L CB -0.413 41.678 42.059 0.054 0.000 0.896 91 L HN 0.196 nan 8.230 nan 0.000 0.432 92 H N -2.513 116.616 119.070 0.099 0.000 2.470 92 H HA 0.021 4.577 4.556 0.000 0.000 0.289 92 H C 2.101 177.549 175.328 0.201 0.000 1.033 92 H CA 1.442 57.598 56.048 0.180 0.000 1.331 92 H CB -0.188 29.806 29.762 0.387 0.000 1.414 92 H HN 0.375 nan 8.280 nan 0.000 0.545 93 C N -0.297 119.167 119.300 0.273 0.000 2.587 93 C HA 0.010 4.470 4.460 0.000 0.000 0.287 93 C C 2.227 177.091 174.990 -0.211 0.000 1.374 93 C CA 0.247 59.383 59.018 0.197 0.000 1.770 93 C CB 0.044 27.889 27.740 0.175 0.000 2.137 93 C HN 0.584 nan 8.230 nan 0.000 0.550 94 D N 0.918 121.208 120.400 -0.184 0.000 2.123 94 D HA -0.128 4.512 4.640 0.000 0.000 0.200 94 D C 2.022 178.118 176.300 -0.340 0.000 0.976 94 D CA 1.196 55.045 54.000 -0.253 0.000 0.831 94 D CB -0.303 40.441 40.800 -0.093 0.000 0.974 94 D HN 0.518 nan 8.370 nan 0.000 0.469 95 K N 0.286 120.567 120.400 -0.198 0.000 2.168 95 K HA 0.075 4.395 4.320 0.000 0.000 0.201 95 K C 2.221 178.795 176.600 -0.043 0.000 1.049 95 K CA 0.167 56.400 56.287 -0.091 0.000 0.974 95 K CB 0.261 32.746 32.500 -0.025 0.000 0.792 95 K HN 0.019 nan 8.250 nan 0.000 0.463 96 L N -0.748 120.438 121.223 -0.063 0.000 2.298 96 L HA 0.088 4.428 4.340 0.000 0.000 0.209 96 L C 0.057 177.088 176.870 0.269 0.000 1.084 96 L CA 0.463 55.355 54.840 0.087 0.000 0.816 96 L CB -0.196 41.842 42.059 -0.035 0.000 0.967 96 L HN 0.349 nan 8.230 nan 0.000 0.460 97 H N -2.302 116.903 119.070 0.225 0.000 2.992 97 H HA -0.117 4.439 4.556 0.000 0.000 0.266 97 H C -0.007 175.458 175.328 0.228 0.000 1.200 97 H CA 0.114 56.368 56.048 0.343 0.000 1.135 97 H CB -2.199 27.726 29.762 0.271 0.000 1.282 97 H HN 0.019 nan 8.280 nan 0.000 0.351 98 V N 1.144 121.084 119.914 0.044 0.000 2.557 98 V HA -0.075 4.045 4.120 0.000 0.000 0.301 98 V C 1.154 176.931 176.094 -0.527 0.000 1.026 98 V CA 0.626 62.672 62.300 -0.423 0.000 1.137 98 V CB 0.589 31.972 31.823 -0.734 0.000 0.917 98 V HN 0.397 nan 8.190 nan 0.000 0.484 99 D N 6.201 126.319 120.400 -0.470 0.000 2.455 99 D HA 0.105 4.745 4.640 0.000 0.000 0.241 99 D C -1.430 174.424 176.300 -0.742 0.000 1.138 99 D CA -0.999 52.635 54.000 -0.609 0.000 0.877 99 D CB 1.314 41.919 40.800 -0.326 0.000 1.187 99 D HN 0.305 nan 8.370 nan 0.000 0.451 100 P HA -0.203 nan 4.420 nan 0.000 0.217 100 P C 0.823 177.965 177.300 -0.264 0.000 1.148 100 P CA 1.016 63.887 63.100 -0.381 0.000 0.834 100 P CB 0.180 31.656 31.700 -0.374 0.000 0.783 101 E N -0.400 119.649 120.200 -0.252 0.000 2.153 101 E HA -0.182 4.168 4.350 0.000 0.000 0.194 101 E C 1.732 178.236 176.600 -0.160 0.000 0.988 101 E CA 1.262 57.577 56.400 -0.143 0.000 0.811 101 E CB -0.811 28.820 29.700 -0.115 0.000 0.746 101 E HN 0.187 nan 8.360 nan 0.000 0.466 102 N N -0.360 118.173 118.700 -0.278 0.000 2.244 102 N HA -0.134 4.606 4.740 0.000 0.000 0.183 102 N C 1.402 176.808 175.510 -0.174 0.000 1.016 102 N CA 0.921 53.826 53.050 -0.242 0.000 0.866 102 N CB -0.291 38.011 38.487 -0.308 0.000 0.980 102 N HN 0.226 nan 8.380 nan 0.000 0.430 103 F N 1.607 121.496 119.950 -0.102 0.000 2.134 103 F HA -0.043 4.484 4.527 0.001 0.000 0.299 103 F C 2.598 178.372 175.800 -0.043 0.000 1.097 103 F CA 0.695 58.639 58.000 -0.094 0.000 1.264 103 F CB -0.682 38.225 39.000 -0.156 0.000 1.001 103 F HN 0.007 nan 8.300 nan 0.000 0.479 104 R N 0.639 121.220 120.500 0.136 0.000 2.081 104 R HA -0.126 4.215 4.340 0.000 0.000 0.235 104 R C 2.135 178.467 176.300 0.054 0.000 1.131 104 R CA 1.198 57.350 56.100 0.087 0.000 0.960 104 R CB -0.417 29.915 30.300 0.053 0.000 0.856 104 R HN 0.301 nan 8.270 nan 0.000 0.436 105 L N 0.528 121.736 121.223 -0.026 0.000 2.017 105 L HA -0.197 4.143 4.340 0.000 0.000 0.208 105 L C 2.488 179.382 176.870 0.040 0.000 1.073 105 L CA 0.782 55.565 54.840 -0.096 0.000 0.745 105 L CB -0.579 41.227 42.059 -0.422 0.000 0.894 105 L HN 0.276 nan 8.230 nan 0.000 0.432 106 L N 0.460 121.731 121.223 0.079 0.000 2.079 106 L HA -0.100 4.240 4.340 0.000 0.000 0.210 106 L C 2.316 179.276 176.870 0.150 0.000 1.081 106 L CA 2.113 57.038 54.840 0.143 0.000 0.752 106 L CB -1.090 41.094 42.059 0.208 0.000 0.896 106 L HN 0.148 nan 8.230 nan 0.000 0.433 107 G N -0.806 108.105 108.800 0.186 0.000 2.421 107 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 107 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 107 G C 1.427 176.387 174.900 0.099 0.000 1.171 107 G CA 0.833 46.047 45.100 0.190 0.000 0.775 107 G HN 0.458 nan 8.290 nan 0.000 0.543 108 N N 0.179 118.939 118.700 0.099 0.000 2.244 108 N HA -0.057 4.683 4.740 0.000 0.000 0.183 108 N C 2.262 177.805 175.510 0.056 0.000 1.016 108 N CA 0.664 53.766 53.050 0.087 0.000 0.866 108 N CB -0.288 38.259 38.487 0.100 0.000 0.980 108 N HN 0.192 nan 8.380 nan 0.000 0.430 109 V N 1.128 121.081 119.914 0.065 0.000 2.358 109 V HA -0.167 3.953 4.120 0.000 0.000 0.246 109 V C 2.309 178.365 176.094 -0.064 0.000 1.047 109 V CA 0.998 63.311 62.300 0.023 0.000 1.035 109 V CB -0.503 31.358 31.823 0.063 0.000 0.658 109 V HN 0.214 nan 8.190 nan 0.000 0.452 110 L N 0.065 121.242 121.223 -0.076 0.000 2.042 110 L HA -0.136 4.204 4.340 0.000 0.000 0.210 110 L C 2.347 179.105 176.870 -0.188 0.000 1.076 110 L CA 1.938 56.681 54.840 -0.162 0.000 0.749 110 L CB -0.581 41.321 42.059 -0.263 0.000 0.893 110 L HN 0.130 nan 8.230 nan 0.000 0.432 111 V N -1.214 118.631 119.914 -0.114 0.000 2.407 111 V HA -0.347 3.773 4.120 0.000 0.000 0.248 111 V C 2.639 178.579 176.094 -0.257 0.000 1.055 111 V CA 1.847 64.073 62.300 -0.124 0.000 1.049 111 V CB -0.781 31.094 31.823 0.087 0.000 0.662 111 V HN 0.660 nan 8.190 nan 0.000 0.455 112 C N -0.847 118.359 119.300 -0.157 0.000 2.440 112 C HA -0.088 4.373 4.460 0.000 0.000 0.278 112 C C 2.740 177.580 174.990 -0.250 0.000 1.295 112 C CA 0.795 59.713 59.018 -0.166 0.000 1.738 112 C CB -0.723 26.954 27.740 -0.105 0.000 1.987 112 C HN 0.446 nan 8.230 nan 0.000 0.492 113 V N 0.874 120.617 119.914 -0.285 0.000 2.358 113 V HA -0.195 3.925 4.120 0.000 0.000 0.246 113 V C 2.305 178.111 176.094 -0.480 0.000 1.047 113 V CA 1.726 63.802 62.300 -0.372 0.000 1.035 113 V CB -0.549 31.056 31.823 -0.363 0.000 0.658 113 V HN 0.552 nan 8.190 nan 0.000 0.452 114 L N 0.011 120.941 121.223 -0.487 0.000 2.046 114 L HA -0.141 4.199 4.340 0.000 0.000 0.208 114 L C 2.726 179.236 176.870 -0.599 0.000 1.077 114 L CA 1.545 56.088 54.840 -0.495 0.000 0.747 114 L CB -0.805 40.889 42.059 -0.608 0.000 0.896 114 L HN 0.364 nan 8.230 nan 0.000 0.432 115 A N -1.083 121.208 122.820 -0.883 0.000 1.933 115 A HA -0.269 4.052 4.320 0.000 0.000 0.218 115 A C 2.258 179.756 177.584 -0.143 0.000 1.175 115 A CA 1.550 53.258 52.037 -0.549 0.000 0.628 115 A CB -0.934 17.881 19.000 -0.308 0.000 0.814 115 A HN 0.505 nan 8.150 nan 0.000 0.444 116 H N -1.320 117.590 119.070 -0.266 0.000 2.353 116 H HA -0.162 4.394 4.556 0.000 0.000 0.300 116 H C 1.928 177.202 175.328 -0.089 0.000 1.090 116 H CA 2.014 57.963 56.048 -0.166 0.000 1.327 116 H CB -0.106 29.528 29.762 -0.214 0.000 1.383 116 H HN 0.773 nan 8.280 nan 0.000 0.508 117 H N -1.693 117.138 119.070 -0.398 0.000 2.436 117 H HA -0.057 4.500 4.556 0.000 0.000 0.294 117 H C 1.188 176.121 175.328 -0.658 0.000 1.048 117 H CA 0.705 56.376 56.048 -0.630 0.000 1.353 117 H CB 0.304 29.577 29.762 -0.816 0.000 1.414 117 H HN 0.301 nan 8.280 nan 0.000 0.536 118 F N -0.063 119.885 119.950 -0.004 0.000 2.721 118 F HA 0.215 4.742 4.527 0.000 0.000 0.301 118 F C 1.860 177.685 175.800 0.042 0.000 1.096 118 F CA 0.457 58.472 58.000 0.025 0.000 1.308 118 F CB 0.109 39.160 39.000 0.085 0.000 1.086 118 F HN 0.180 nan 8.300 nan 0.000 0.587 119 G N 1.239 110.126 108.800 0.146 0.000 2.652 119 G HA2 -0.491 3.469 3.960 0.000 0.000 0.318 119 G HA3 -0.491 3.469 3.960 0.000 0.000 0.318 119 G C 1.331 176.342 174.900 0.185 0.000 1.295 119 G CA 0.777 45.950 45.100 0.122 0.000 0.999 119 G HN 0.331 nan 8.290 nan 0.000 0.548 120 K N 0.729 121.207 120.400 0.129 0.000 2.293 120 K HA -0.158 4.163 4.320 0.000 0.000 0.204 120 K C 2.335 179.012 176.600 0.129 0.000 1.045 120 K CA 2.157 58.512 56.287 0.115 0.000 0.933 120 K CB -0.193 32.351 32.500 0.074 0.000 0.736 120 K HN 0.607 nan 8.250 nan 0.000 0.463 121 E N -0.496 119.805 120.200 0.168 0.000 2.274 121 E HA -0.142 4.208 4.350 0.000 0.000 0.194 121 E C -0.148 176.550 176.600 0.164 0.000 0.996 121 E CA 0.204 56.691 56.400 0.144 0.000 0.840 121 E CB 0.068 29.866 29.700 0.163 0.000 0.772 121 E HN 0.215 nan 8.360 nan 0.000 0.491 122 F N 2.780 122.782 119.950 0.087 0.000 2.626 122 F HA 0.083 4.611 4.527 0.000 0.000 0.353 122 F C 0.194 176.030 175.800 0.060 0.000 1.230 122 F CA -0.277 57.766 58.000 0.072 0.000 1.298 122 F CB -0.463 38.605 39.000 0.112 0.000 1.670 122 F HN -0.191 nan 8.300 nan 0.000 0.633 123 T N 1.723 116.208 114.554 -0.115 0.000 2.856 123 T HA 0.156 4.506 4.350 0.000 0.000 0.306 123 T C -1.524 173.058 174.700 -0.198 0.000 1.062 123 T CA -1.352 60.685 62.100 -0.104 0.000 1.083 123 T CB 1.075 69.903 68.868 -0.066 0.000 0.984 123 T HN 0.182 nan 8.240 nan 0.000 0.542 124 P HA -0.052 nan 4.420 nan 0.000 0.216 124 P C -1.491 175.741 177.300 -0.113 0.000 1.154 124 P CA 1.315 64.365 63.100 -0.085 0.000 0.865 124 P CB -1.025 30.656 31.700 -0.033 0.000 0.789 125 P HA -0.077 nan 4.420 nan 0.000 0.216 125 P C 1.633 178.855 177.300 -0.130 0.000 1.153 125 P CA 0.946 63.988 63.100 -0.096 0.000 0.844 125 P CB -0.391 31.265 31.700 -0.074 0.000 0.787 126 V N 0.009 119.812 119.914 -0.185 0.000 2.343 126 V HA -0.284 3.836 4.120 0.000 0.000 0.247 126 V C 2.659 178.617 176.094 -0.227 0.000 1.051 126 V CA 1.837 64.022 62.300 -0.192 0.000 1.036 126 V CB -1.144 30.534 31.823 -0.242 0.000 0.654 126 V HN 0.205 nan 8.190 nan 0.000 0.451 127 Q N -0.213 119.295 119.800 -0.487 0.000 2.061 127 Q HA -0.260 4.081 4.340 0.000 0.000 0.204 127 Q C 2.319 178.312 176.000 -0.012 0.000 0.984 127 Q CA 2.163 57.752 55.803 -0.357 0.000 0.846 127 Q CB -0.286 28.302 28.738 -0.250 0.000 0.902 127 Q HN 0.642 nan 8.270 nan 0.000 0.421 128 A N 0.784 123.574 122.820 -0.050 0.000 1.908 128 A HA -0.193 4.127 4.320 0.000 0.000 0.218 128 A C 2.280 179.852 177.584 -0.019 0.000 1.181 128 A CA 1.931 53.958 52.037 -0.016 0.000 0.627 128 A CB -0.996 17.980 19.000 -0.040 0.000 0.818 128 A HN 0.573 nan 8.150 nan 0.000 0.445 129 A N -1.523 121.263 122.820 -0.057 0.000 1.883 129 A HA -0.116 4.204 4.320 0.000 0.000 0.217 129 A C 2.110 179.622 177.584 -0.121 0.000 1.186 129 A CA 1.675 53.639 52.037 -0.121 0.000 0.624 129 A CB -0.834 18.054 19.000 -0.186 0.000 0.822 129 A HN 0.588 nan 8.150 nan 0.000 0.444 130 Y N 0.068 120.366 120.300 -0.004 0.000 2.242 130 Y HA -0.187 4.363 4.550 0.000 0.000 0.291 130 Y C 2.825 178.769 175.900 0.073 0.000 1.137 130 Y CA 1.642 59.781 58.100 0.066 0.000 1.181 130 Y CB -0.111 38.461 38.460 0.188 0.000 0.989 130 Y HN 0.305 nan 8.280 nan 0.000 0.527 131 Q N 0.614 120.537 119.800 0.205 0.000 2.135 131 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 131 Q C 1.969 178.026 176.000 0.094 0.000 0.981 131 Q CA 1.469 57.361 55.803 0.147 0.000 0.856 131 Q CB -0.291 28.511 28.738 0.107 0.000 0.902 131 Q HN 0.536 nan 8.270 nan 0.000 0.425 132 K N -0.145 120.283 120.400 0.047 0.000 2.026 132 K HA -0.085 4.235 4.320 0.000 0.000 0.208 132 K C 2.261 178.871 176.600 0.018 0.000 1.048 132 K CA 1.303 57.598 56.287 0.014 0.000 0.929 132 K CB -0.159 32.322 32.500 -0.032 0.000 0.713 132 K HN -0.020 nan 8.250 nan 0.000 0.439 133 V N 1.695 121.613 119.914 0.006 0.000 2.237 133 V HA -0.245 3.875 4.120 0.000 0.000 0.245 133 V C 2.443 178.592 176.094 0.093 0.000 1.046 133 V CA 2.072 64.381 62.300 0.016 0.000 1.007 133 V CB -0.650 31.148 31.823 -0.042 0.000 0.638 133 V HN 0.259 nan 8.190 nan 0.000 0.445 134 V N -0.635 119.391 119.914 0.188 0.000 2.568 134 V HA -0.163 3.958 4.120 0.000 0.000 0.253 134 V C 2.412 178.574 176.094 0.114 0.000 1.072 134 V CA 1.914 64.368 62.300 0.256 0.000 1.084 134 V CB -1.479 30.509 31.823 0.275 0.000 0.676 134 V HN 0.406 nan 8.190 nan 0.000 0.469 135 A N 1.250 124.117 122.820 0.078 0.000 1.968 135 A HA 0.151 4.471 4.320 0.000 0.000 0.217 135 A C 2.353 179.936 177.584 -0.002 0.000 1.169 135 A CA 1.657 53.721 52.037 0.045 0.000 0.638 135 A CB -1.276 17.753 19.000 0.049 0.000 0.812 135 A HN 0.658 nan 8.150 nan 0.000 0.446 136 G N -0.467 108.323 108.800 -0.017 0.000 2.394 136 G HA2 -0.057 3.903 3.960 0.000 0.000 0.214 136 G HA3 -0.057 3.903 3.960 0.000 0.000 0.214 136 G C 1.496 176.293 174.900 -0.172 0.000 1.176 136 G CA 1.149 46.217 45.100 -0.053 0.000 0.786 136 G HN 0.281 nan 8.290 nan 0.000 0.533 137 V N 1.776 121.523 119.914 -0.279 0.000 2.287 137 V HA -0.177 3.943 4.120 0.000 0.000 0.248 137 V C 3.347 179.048 176.094 -0.655 0.000 1.053 137 V CA 2.126 64.001 62.300 -0.709 0.000 1.027 137 V CB -1.004 30.276 31.823 -0.905 0.000 0.646 137 V HN 0.473 nan 8.190 nan 0.000 0.447 138 A N 0.569 123.173 122.820 -0.360 0.000 1.883 138 A HA -0.255 4.065 4.320 0.000 0.000 0.217 138 A C 2.016 179.451 177.584 -0.248 0.000 1.186 138 A CA 2.330 54.200 52.037 -0.279 0.000 0.624 138 A CB -0.792 18.188 19.000 -0.034 0.000 0.822 138 A HN 0.594 nan 8.150 nan 0.000 0.444 139 N N 0.259 118.892 118.700 -0.112 0.000 2.309 139 N HA -0.014 4.726 4.740 0.000 0.000 0.182 139 N C 1.664 177.153 175.510 -0.035 0.000 1.018 139 N CA 1.380 54.431 53.050 0.003 0.000 0.876 139 N CB -0.431 38.089 38.487 0.054 0.000 0.972 139 N HN 0.499 nan 8.380 nan 0.000 0.434 140 A N 0.384 123.114 122.820 -0.150 0.000 1.897 140 A HA 0.054 4.374 4.320 0.000 0.000 0.215 140 A C 2.180 179.660 177.584 -0.174 0.000 1.181 140 A CA 0.681 52.652 52.037 -0.111 0.000 0.620 140 A CB -0.564 18.354 19.000 -0.137 0.000 0.821 140 A HN 0.203 nan 8.150 nan 0.000 0.443 141 L N -0.820 120.127 121.223 -0.459 0.000 2.141 141 L HA -0.090 4.250 4.340 0.000 0.000 0.209 141 L C 2.542 179.127 176.870 -0.475 0.000 1.094 141 L CA 0.860 55.310 54.840 -0.650 0.000 0.763 141 L CB -0.218 41.032 42.059 -1.348 0.000 0.908 141 L HN 0.414 nan 8.230 nan 0.000 0.437 142 A N -1.829 120.800 122.820 -0.318 0.000 2.302 142 A HA -0.120 4.200 4.320 0.000 0.000 0.219 142 A C 1.899 179.541 177.584 0.098 0.000 1.243 142 A CA 0.005 52.021 52.037 -0.035 0.000 0.856 142 A CB -0.839 18.062 19.000 -0.165 0.000 0.893 142 A HN 0.426 nan 8.150 nan 0.000 0.491 143 H N 0.785 119.858 119.070 0.005 0.000 2.456 143 H HA -0.020 4.536 4.556 0.000 0.000 0.296 143 H C 0.602 175.971 175.328 0.067 0.000 1.079 143 H CA 1.416 57.496 56.048 0.053 0.000 1.322 143 H CB 0.267 30.038 29.762 0.014 0.000 1.388 143 H HN 0.266 nan 8.280 nan 0.000 0.538 144 K N -0.382 120.129 120.400 0.184 0.000 2.374 144 K HA -0.014 4.307 4.320 0.000 0.000 0.196 144 K C 0.102 176.693 176.600 -0.015 0.000 1.023 144 K CA 0.028 56.365 56.287 0.083 0.000 1.103 144 K CB 0.288 32.840 32.500 0.087 0.000 0.848 144 K HN 0.328 nan 8.250 nan 0.000 0.528 145 Y N -0.576 119.747 120.300 0.038 0.000 2.672 145 Y HA 0.262 4.813 4.550 0.001 0.000 0.252 145 Y C 0.115 176.059 175.900 0.072 0.000 1.132 145 Y CA -0.378 57.742 58.100 0.033 0.000 1.228 145 Y CB 0.597 39.070 38.460 0.021 0.000 1.310 145 Y HN 0.061 nan 8.280 nan 0.000 0.549 146 H N 0.000 119.134 119.070 0.106 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.067 56.048 0.031 0.000 1.023 146 H CB 0.000 29.787 29.762 0.041 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496