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 1pne_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGWNAYIDNL MADGTCQDAA IVGYKDSPSV WAAVPGKTFV NITPAEVGIL DATA SEQUENCE VGKDRSSFFV NGLTLGGQKC SVIRDSLLQD GEFTMDLRTK STGGAPTFNI DATA SEQUENCE TVTMTAKTLV LLMGKEGVHG GMINKKCYEM ASHLRRSQY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.110 52.037 0.122 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 G N 0.334 109.141 108.800 0.010 0.000 2.179 2 G HA2 -0.354 3.648 3.960 0.071 0.000 0.260 2 G HA3 -0.354 3.648 3.960 0.071 0.000 0.260 2 G C 0.765 175.604 174.900 -0.101 0.000 0.977 2 G CA 1.058 46.103 45.100 -0.091 0.000 0.641 2 G HN 1.160 nan 8.290 nan 0.000 0.533 3 W N 0.461 121.835 121.300 0.123 0.000 2.525 3 W HA 0.139 4.840 4.660 0.068 0.000 0.259 3 W C 2.110 178.777 176.519 0.247 0.000 1.253 3 W CA 0.855 58.349 57.345 0.249 0.000 1.262 3 W CB -0.174 29.384 29.460 0.163 0.000 1.122 3 W HN 0.396 nan 8.180 nan 0.000 0.607 4 N N 0.239 119.107 118.700 0.280 0.000 2.550 4 N HA -0.061 4.722 4.740 0.071 0.000 0.186 4 N C 1.721 177.293 175.510 0.103 0.000 1.110 4 N CA 1.080 54.244 53.050 0.190 0.000 0.912 4 N CB -0.157 38.404 38.487 0.123 0.000 0.968 4 N HN 0.029 nan 8.380 nan 0.000 0.448 5 A N -0.586 122.242 122.820 0.013 0.000 1.968 5 A HA -0.087 4.276 4.320 0.071 0.000 0.217 5 A C 1.518 179.001 177.584 -0.168 0.000 1.169 5 A CA 0.917 52.866 52.037 -0.146 0.000 0.638 5 A CB -0.772 18.040 19.000 -0.314 0.000 0.812 5 A HN 0.454 nan 8.150 nan 0.000 0.446 6 Y N -0.019 120.292 120.300 0.017 0.000 2.242 6 Y HA -0.145 4.447 4.550 0.069 0.000 0.291 6 Y C 2.254 178.193 175.900 0.065 0.000 1.137 6 Y CA 0.864 58.993 58.100 0.049 0.000 1.181 6 Y CB -0.227 38.314 38.460 0.136 0.000 0.989 6 Y HN 0.186 nan 8.280 nan 0.000 0.527 7 I N 0.136 120.844 120.570 0.230 0.000 2.226 7 I HA -0.264 3.949 4.170 0.071 0.000 0.245 7 I C 1.748 177.917 176.117 0.086 0.000 1.100 7 I CA 1.372 62.766 61.300 0.155 0.000 1.374 7 I CB -1.210 36.878 38.000 0.146 0.000 1.057 7 I HN 0.236 nan 8.210 nan 0.000 0.413 8 D N 0.657 121.088 120.400 0.050 0.000 2.133 8 D HA -0.235 4.448 4.640 0.071 0.000 0.195 8 D C 1.920 178.222 176.300 0.003 0.000 0.997 8 D CA 1.602 55.610 54.000 0.012 0.000 0.840 8 D CB -0.497 40.292 40.800 -0.018 0.000 0.947 8 D HN 0.449 nan 8.370 nan 0.000 0.452 9 N N 0.219 118.915 118.700 -0.007 0.000 2.058 9 N HA -0.125 4.658 4.740 0.071 0.000 0.191 9 N C 1.955 177.477 175.510 0.021 0.000 1.037 9 N CA 0.900 53.943 53.050 -0.012 0.000 0.848 9 N CB -0.242 38.224 38.487 -0.035 0.000 1.021 9 N HN 0.057 nan 8.380 nan 0.000 0.422 10 L N -0.266 120.989 121.223 0.054 0.000 2.127 10 L HA -0.137 4.245 4.340 0.071 0.000 0.211 10 L C 1.911 178.809 176.870 0.046 0.000 1.089 10 L CA 0.800 55.678 54.840 0.063 0.000 0.757 10 L CB -0.317 41.797 42.059 0.092 0.000 0.899 10 L HN 0.421 nan 8.230 nan 0.000 0.434 11 M N -1.247 118.376 119.600 0.037 0.000 2.556 11 M HA 0.075 4.598 4.480 0.071 0.000 0.245 11 M C 2.354 178.660 176.300 0.011 0.000 1.128 11 M CA 0.693 56.006 55.300 0.022 0.000 1.069 11 M CB -0.980 31.631 32.600 0.018 0.000 1.469 11 M HN 0.208 nan 8.290 nan 0.000 0.494 12 A N 1.599 124.425 122.820 0.009 0.000 1.908 12 A HA -0.192 4.170 4.320 0.071 0.000 0.218 12 A C 1.674 179.260 177.584 0.003 0.000 1.181 12 A CA 2.194 54.231 52.037 0.001 0.000 0.627 12 A CB -0.741 18.255 19.000 -0.006 0.000 0.818 12 A HN 0.562 nan 8.150 nan 0.000 0.445 13 D N -2.016 118.390 120.400 0.009 0.000 2.347 13 D HA 0.224 4.906 4.640 0.071 0.000 0.215 13 D C 1.225 177.531 176.300 0.010 0.000 0.976 13 D CA 1.059 55.066 54.000 0.010 0.000 0.884 13 D CB -0.733 40.076 40.800 0.016 0.000 0.915 13 D HN 0.900 nan 8.370 nan 0.000 0.526 14 G N -0.156 108.648 108.800 0.008 0.000 2.148 14 G HA2 -0.317 3.686 3.960 0.071 0.000 0.254 14 G HA3 -0.317 3.686 3.960 0.071 0.000 0.254 14 G C 0.974 175.878 174.900 0.007 0.000 0.981 14 G CA 1.027 46.129 45.100 0.004 0.000 0.670 14 G HN 0.652 nan 8.290 nan 0.000 0.528 15 T N -3.747 110.815 114.554 0.015 0.000 3.022 15 T HA 0.447 4.840 4.350 0.071 0.000 0.250 15 T C 1.004 175.715 174.700 0.018 0.000 1.060 15 T CA 0.671 62.785 62.100 0.023 0.000 1.013 15 T CB 0.409 69.299 68.868 0.036 0.000 0.982 15 T HN 0.527 nan 8.240 nan 0.000 0.508 16 C N 2.523 121.828 119.300 0.007 0.000 2.391 16 C HA 0.596 5.099 4.460 0.071 0.000 0.339 16 C C 1.523 176.482 174.990 -0.051 0.000 1.205 16 C CA -0.706 58.309 59.018 -0.006 0.000 1.937 16 C CB 1.589 29.343 27.740 0.024 0.000 2.341 16 C HN 0.714 nan 8.230 nan 0.000 0.516 17 Q N 0.463 120.194 119.800 -0.114 0.000 2.280 17 Q HA 0.318 4.701 4.340 0.071 0.000 0.228 17 Q C -0.459 175.423 176.000 -0.198 0.000 0.857 17 Q CA 0.278 55.972 55.803 -0.181 0.000 0.939 17 Q CB 0.733 29.283 28.738 -0.314 0.000 1.114 17 Q HN 0.699 nan 8.270 nan 0.000 0.514 18 D N -0.341 119.957 120.400 -0.169 0.000 2.623 18 D HA 0.717 5.399 4.640 0.071 0.000 0.241 18 D C -1.851 174.500 176.300 0.085 0.000 1.241 18 D CA -0.303 53.590 54.000 -0.179 0.000 0.788 18 D CB 2.437 42.884 40.800 -0.589 0.000 1.413 18 D HN 0.206 nan 8.370 nan 0.000 0.429 19 A N 0.242 123.221 122.820 0.266 0.000 2.599 19 A HA 0.841 5.204 4.320 0.071 0.000 0.294 19 A C -1.759 176.018 177.584 0.321 0.000 1.055 19 A CA 0.085 52.334 52.037 0.353 0.000 0.683 19 A CB 1.331 20.436 19.000 0.175 0.000 1.278 19 A HN 1.004 nan 8.150 nan 0.000 0.412 20 A N 0.602 123.512 122.820 0.151 0.000 2.604 20 A HA 0.783 5.146 4.320 0.071 0.000 0.295 20 A C -1.540 175.998 177.584 -0.076 0.000 1.067 20 A CA -0.342 51.721 52.037 0.043 0.000 0.683 20 A CB 0.880 19.889 19.000 0.015 0.000 1.281 20 A HN 1.072 nan 8.150 nan 0.000 0.407 21 I N 1.576 122.096 120.570 -0.082 0.000 2.410 21 I HA 0.475 4.688 4.170 0.071 0.000 0.286 21 I C -1.023 174.858 176.117 -0.393 0.000 1.009 21 I CA -0.830 60.336 61.300 -0.223 0.000 1.111 21 I CB 1.890 39.810 38.000 -0.133 0.000 1.262 21 I HN 0.320 nan 8.210 nan 0.000 0.443 22 V N 5.102 124.701 119.914 -0.525 0.000 2.444 22 V HA 0.505 4.668 4.120 0.071 0.000 0.294 22 V C 0.625 176.223 176.094 -0.826 0.000 1.022 22 V CA -0.679 61.273 62.300 -0.579 0.000 0.850 22 V CB 1.697 33.329 31.823 -0.319 0.000 0.992 22 V HN 0.852 nan 8.190 nan 0.000 0.426 23 G N 2.849 110.917 108.800 -1.221 0.000 2.406 23 G HA2 0.299 4.302 3.960 0.071 0.000 0.251 23 G HA3 0.299 4.302 3.960 0.071 0.000 0.251 23 G C 0.003 174.707 174.900 -0.326 0.000 1.271 23 G CA 0.008 44.525 45.100 -0.972 0.000 0.859 23 G HN 1.029 nan 8.290 nan 0.000 0.540 24 Y N 0.196 120.316 120.300 -0.301 0.000 2.445 24 Y HA 0.479 5.072 4.550 0.072 0.000 0.247 24 Y C 0.775 176.620 175.900 -0.090 0.000 1.129 24 Y CA -0.881 57.115 58.100 -0.174 0.000 1.251 24 Y CB 0.225 38.580 38.460 -0.174 0.000 1.176 24 Y HN 0.091 nan 8.280 nan 0.000 0.522 25 K N 2.209 122.322 120.400 -0.478 0.000 2.126 25 K HA 0.116 4.479 4.320 0.071 0.000 0.257 25 K C 0.219 176.754 176.600 -0.108 0.000 1.007 25 K CA 0.331 56.434 56.287 -0.307 0.000 0.928 25 K CB 0.450 32.744 32.500 -0.343 0.000 1.013 25 K HN 0.322 nan 8.250 nan 0.000 0.473 26 D N 0.133 120.496 120.400 -0.061 0.000 4.207 26 D HA -0.253 4.430 4.640 0.071 0.000 0.160 26 D C -0.083 176.214 176.300 -0.005 0.000 0.724 26 D CA 1.451 55.438 54.000 -0.022 0.000 1.104 26 D CB -0.869 39.921 40.800 -0.017 0.000 0.509 26 D HN 0.467 nan 8.370 nan 0.000 0.475 27 S N 2.199 117.903 115.700 0.006 0.000 2.448 27 S HA 0.484 4.997 4.470 0.071 0.000 0.320 27 S C -2.593 172.023 174.600 0.027 0.000 1.071 27 S CA -1.219 56.991 58.200 0.016 0.000 1.113 27 S CB 1.357 64.568 63.200 0.018 0.000 0.972 27 S HN 0.000 nan 8.310 nan 0.000 0.465 28 P HA 0.279 nan 4.420 nan 0.000 0.268 28 P C -1.052 176.262 177.300 0.022 0.000 1.205 28 P CA -0.078 63.027 63.100 0.007 0.000 0.771 28 P CB 0.801 32.503 31.700 0.004 0.000 0.858 29 S N 0.252 115.965 115.700 0.021 0.000 2.552 29 S HA 0.364 4.877 4.470 0.071 0.000 0.272 29 S C -0.976 173.646 174.600 0.038 0.000 1.150 29 S CA -0.911 57.324 58.200 0.058 0.000 0.849 29 S CB 0.455 63.727 63.200 0.120 0.000 1.113 29 S HN 0.064 nan 8.310 nan 0.000 0.458 30 V N 3.039 122.983 119.914 0.049 0.000 2.470 30 V HA 0.164 4.327 4.120 0.071 0.000 0.276 30 V C 0.509 176.717 176.094 0.189 0.000 1.040 30 V CA -0.089 62.231 62.300 0.033 0.000 1.008 30 V CB -0.027 31.821 31.823 0.042 0.000 0.990 30 V HN 0.978 nan 8.190 nan 0.000 0.477 31 W N 3.051 124.251 121.300 -0.168 0.000 2.576 31 W HA 0.517 5.220 4.660 0.072 0.000 0.275 31 W C 0.835 177.317 176.519 -0.062 0.000 1.241 31 W CA 0.290 57.496 57.345 -0.232 0.000 1.328 31 W CB -0.130 28.974 29.460 -0.593 0.000 1.092 31 W HN 0.670 nan 8.180 nan 0.000 0.586 32 A N -0.951 121.993 122.820 0.207 0.000 2.577 32 A HA 0.772 5.135 4.320 0.071 0.000 0.297 32 A C -1.231 176.441 177.584 0.148 0.000 1.060 32 A CA -0.038 52.125 52.037 0.210 0.000 0.697 32 A CB 0.601 19.799 19.000 0.330 0.000 1.281 32 A HN 0.267 nan 8.150 nan 0.000 0.402 33 A N 0.153 123.055 122.820 0.136 0.000 2.564 33 A HA 0.737 5.100 4.320 0.071 0.000 0.291 33 A C -1.324 176.322 177.584 0.104 0.000 1.102 33 A CA -0.359 51.756 52.037 0.129 0.000 0.660 33 A CB 0.519 19.595 19.000 0.126 0.000 1.283 33 A HN 1.700 nan 8.150 nan 0.000 0.430 34 V N 2.378 122.345 119.914 0.088 0.000 2.389 34 V HA 0.313 4.475 4.120 0.071 0.000 0.264 34 V C -2.188 173.922 176.094 0.026 0.000 1.049 34 V CA -0.975 61.352 62.300 0.044 0.000 0.932 34 V CB 0.587 32.416 31.823 0.009 0.000 1.011 34 V HN 0.671 nan 8.190 nan 0.000 0.475 35 P HA 0.223 nan 4.420 nan 0.000 0.266 35 P C 1.011 178.310 177.300 -0.001 0.000 1.195 35 P CA 1.218 64.329 63.100 0.018 0.000 0.768 35 P CB 0.671 32.382 31.700 0.020 0.000 0.838 36 G N 1.210 110.008 108.800 -0.004 0.000 2.179 36 G HA2 -0.258 3.745 3.960 0.071 0.000 0.260 36 G HA3 -0.258 3.745 3.960 0.071 0.000 0.260 36 G C 0.463 175.340 174.900 -0.038 0.000 0.977 36 G CA 0.324 45.414 45.100 -0.017 0.000 0.641 36 G HN 0.525 nan 8.290 nan 0.000 0.533 37 K N -1.204 119.166 120.400 -0.051 0.000 2.220 37 K HA 0.625 4.987 4.320 0.071 0.000 0.265 37 K C 1.597 178.137 176.600 -0.099 0.000 0.988 37 K CA 0.160 56.386 56.287 -0.100 0.000 1.369 37 K CB 0.022 32.429 32.500 -0.156 0.000 2.234 37 K HN 0.017 nan 8.250 nan 0.000 0.900 38 T N 0.340 114.783 114.554 -0.185 0.000 3.004 38 T HA 0.044 4.437 4.350 0.071 0.000 0.243 38 T C 1.685 176.394 174.700 0.016 0.000 1.020 38 T CA 0.695 62.712 62.100 -0.138 0.000 1.145 38 T CB -0.158 68.557 68.868 -0.255 0.000 0.876 38 T HN 0.181 nan 8.240 nan 0.000 0.449 39 F N 1.527 121.461 119.950 -0.028 0.000 2.269 39 F HA 0.008 4.575 4.527 0.068 0.000 0.301 39 F C 2.436 178.224 175.800 -0.020 0.000 1.082 39 F CA -0.535 57.448 58.000 -0.028 0.000 1.360 39 F CB -1.407 37.574 39.000 -0.032 0.000 1.041 39 F HN -0.015 nan 8.300 nan 0.000 0.512 40 V N 0.825 120.839 119.914 0.166 0.000 2.568 40 V HA -0.238 3.924 4.120 0.071 0.000 0.253 40 V C 1.648 177.786 176.094 0.073 0.000 1.072 40 V CA 1.864 64.223 62.300 0.099 0.000 1.084 40 V CB -0.441 31.421 31.823 0.064 0.000 0.676 40 V HN 0.300 nan 8.190 nan 0.000 0.469 41 N N 0.040 118.784 118.700 0.072 0.000 2.322 41 N HA 0.216 4.999 4.740 0.071 0.000 0.194 41 N C 0.413 175.955 175.510 0.052 0.000 1.126 41 N CA 0.062 53.142 53.050 0.052 0.000 0.845 41 N CB -0.044 38.467 38.487 0.039 0.000 0.976 41 N HN 0.444 nan 8.380 nan 0.000 0.475 42 I N 1.757 122.365 120.570 0.063 0.000 2.775 42 I HA -0.095 4.118 4.170 0.071 0.000 0.290 42 I C 1.028 177.154 176.117 0.015 0.000 1.203 42 I CA 0.442 61.764 61.300 0.036 0.000 1.433 42 I CB 0.414 38.419 38.000 0.008 0.000 1.354 42 I HN 0.064 nan 8.210 nan 0.000 0.579 43 T N 2.970 117.530 114.554 0.009 0.000 2.945 43 T HA 0.372 4.765 4.350 0.071 0.000 0.286 43 T C -2.002 172.698 174.700 -0.001 0.000 1.025 43 T CA -1.983 60.121 62.100 0.008 0.000 1.039 43 T CB 1.826 70.701 68.868 0.012 0.000 1.068 43 T HN 0.260 nan 8.240 nan 0.000 0.497 44 P HA -0.006 nan 4.420 nan 0.000 0.218 44 P C 1.550 178.853 177.300 0.005 0.000 1.148 44 P CA 1.249 64.352 63.100 0.004 0.000 0.822 44 P CB -0.201 31.506 31.700 0.011 0.000 0.784 45 A N -0.119 122.705 122.820 0.008 0.000 1.930 45 A HA -0.206 4.157 4.320 0.071 0.000 0.217 45 A C 2.102 179.690 177.584 0.007 0.000 1.175 45 A CA 1.492 53.535 52.037 0.010 0.000 0.627 45 A CB -1.041 17.967 19.000 0.012 0.000 0.815 45 A HN 0.176 nan 8.150 nan 0.000 0.443 46 E N -0.383 119.817 120.200 0.000 0.000 2.150 46 E HA -0.089 4.304 4.350 0.071 0.000 0.193 46 E C 1.858 178.442 176.600 -0.026 0.000 0.985 46 E CA 1.088 57.483 56.400 -0.009 0.000 0.814 46 E CB -0.163 29.531 29.700 -0.011 0.000 0.752 46 E HN 0.399 nan 8.360 nan 0.000 0.466 47 V N 0.679 120.576 119.914 -0.029 0.000 2.515 47 V HA -0.142 4.021 4.120 0.071 0.000 0.250 47 V C 2.279 178.361 176.094 -0.021 0.000 1.058 47 V CA 1.812 64.086 62.300 -0.043 0.000 1.064 47 V CB -0.662 31.140 31.823 -0.035 0.000 0.675 47 V HN 0.389 nan 8.190 nan 0.000 0.461 48 G N -0.111 108.691 108.800 0.003 0.000 2.422 48 G HA2 -0.183 3.820 3.960 0.071 0.000 0.218 48 G HA3 -0.183 3.820 3.960 0.071 0.000 0.218 48 G C 1.544 176.460 174.900 0.026 0.000 1.140 48 G CA 0.804 45.915 45.100 0.018 0.000 0.775 48 G HN 0.507 nan 8.290 nan 0.000 0.545 49 I N 0.068 120.656 120.570 0.030 0.000 2.333 49 I HA -0.017 4.196 4.170 0.071 0.000 0.246 49 I C 2.633 178.809 176.117 0.099 0.000 1.106 49 I CA 0.363 61.708 61.300 0.075 0.000 1.411 49 I CB -0.141 37.905 38.000 0.077 0.000 1.082 49 I HN 0.097 nan 8.210 nan 0.000 0.420 50 L N 0.503 121.728 121.223 0.004 0.000 2.042 50 L HA -0.165 4.218 4.340 0.071 0.000 0.210 50 L C 2.208 179.064 176.870 -0.023 0.000 1.076 50 L CA 1.352 56.159 54.840 -0.055 0.000 0.749 50 L CB -0.470 41.505 42.059 -0.141 0.000 0.893 50 L HN 0.281 nan 8.230 nan 0.000 0.432 51 V N -3.110 116.775 119.914 -0.048 0.000 3.514 51 V HA 0.339 4.502 4.120 0.071 0.000 0.301 51 V C 1.049 177.151 176.094 0.013 0.000 1.346 51 V CA -0.120 62.142 62.300 -0.063 0.000 1.156 51 V CB -1.045 30.685 31.823 -0.156 0.000 1.029 51 V HN 0.170 nan 8.190 nan 0.000 0.428 52 G N 1.348 110.181 108.800 0.055 0.000 2.667 52 G HA2 0.233 4.236 3.960 0.071 0.000 0.250 52 G HA3 0.233 4.236 3.960 0.071 0.000 0.250 52 G C 0.687 175.605 174.900 0.031 0.000 1.212 52 G CA 0.160 45.288 45.100 0.046 0.000 0.874 52 G HN 0.665 nan 8.290 nan 0.000 0.561 53 K N -0.964 119.440 120.400 0.006 0.000 2.186 53 K HA 0.003 4.365 4.320 0.071 0.000 0.202 53 K C 0.520 177.091 176.600 -0.048 0.000 1.052 53 K CA 0.665 56.946 56.287 -0.009 0.000 0.965 53 K CB 0.148 32.645 32.500 -0.005 0.000 0.746 53 K HN 0.313 nan 8.250 nan 0.000 0.457 54 D N 1.864 122.214 120.400 -0.083 0.000 2.338 54 D HA 0.044 4.727 4.640 0.071 0.000 0.255 54 D C -0.377 175.711 176.300 -0.352 0.000 1.237 54 D CA -0.096 53.806 54.000 -0.164 0.000 0.883 54 D CB 0.697 41.410 40.800 -0.145 0.000 1.087 54 D HN 0.216 nan 8.370 nan 0.000 0.485 55 R N 2.566 122.860 120.500 -0.343 0.000 2.652 55 R HA 0.207 4.590 4.340 0.071 0.000 0.372 55 R C 0.453 176.508 176.300 -0.408 0.000 1.104 55 R CA -0.251 55.540 56.100 -0.515 0.000 1.072 55 R CB 0.616 30.892 30.300 -0.040 0.000 1.367 55 R HN 0.226 nan 8.270 nan 0.000 0.577 56 S N -0.719 114.739 115.700 -0.405 0.000 3.039 56 S HA 0.026 4.539 4.470 0.071 0.000 0.251 56 S C 1.645 176.225 174.600 -0.032 0.000 1.064 56 S CA -0.070 58.081 58.200 -0.082 0.000 0.822 56 S CB 0.427 63.581 63.200 -0.076 0.000 0.802 56 S HN 0.122 nan 8.310 nan 0.000 0.519 57 S N 2.952 118.558 115.700 -0.157 0.000 2.387 57 S HA -0.136 4.376 4.470 0.071 0.000 0.230 57 S C 1.640 176.278 174.600 0.062 0.000 1.035 57 S CA 1.777 59.950 58.200 -0.044 0.000 1.014 57 S CB -0.571 62.592 63.200 -0.062 0.000 0.836 57 S HN 0.674 nan 8.310 nan 0.000 0.466 58 F N -0.050 119.924 119.950 0.041 0.000 2.546 58 F HA 0.218 4.790 4.527 0.075 0.000 0.298 58 F C 1.441 177.180 175.800 -0.102 0.000 1.120 58 F CA -0.336 57.632 58.000 -0.054 0.000 1.456 58 F CB -1.556 37.371 39.000 -0.121 0.000 1.088 58 F HN 0.072 nan 8.300 nan 0.000 0.572 59 F N 0.222 120.386 119.950 0.357 0.000 2.407 59 F HA -0.018 4.552 4.527 0.071 0.000 0.299 59 F C 2.151 178.016 175.800 0.110 0.000 1.097 59 F CA 0.826 58.952 58.000 0.211 0.000 1.422 59 F CB -0.261 38.828 39.000 0.149 0.000 1.067 59 F HN -0.079 nan 8.300 nan 0.000 0.539 60 V N -0.750 119.309 119.914 0.241 0.000 2.581 60 V HA -0.103 4.059 4.120 0.071 0.000 0.240 60 V C 1.336 177.488 176.094 0.098 0.000 1.054 60 V CA 1.484 63.867 62.300 0.139 0.000 1.076 60 V CB -0.436 31.446 31.823 0.099 0.000 0.748 60 V HN 0.219 nan 8.190 nan 0.000 0.474 61 N N -0.063 118.696 118.700 0.098 0.000 2.422 61 N HA 0.316 5.098 4.740 0.071 0.000 0.181 61 N C 0.969 176.515 175.510 0.061 0.000 1.080 61 N CA 0.576 53.669 53.050 0.071 0.000 0.893 61 N CB 0.368 38.895 38.487 0.068 0.000 0.973 61 N HN 0.531 nan 8.380 nan 0.000 0.456 62 G N 0.766 109.606 108.800 0.066 0.000 2.698 62 G HA2 -0.132 3.871 3.960 0.071 0.000 0.233 62 G HA3 -0.132 3.871 3.960 0.071 0.000 0.233 62 G C -0.895 174.015 174.900 0.015 0.000 1.352 62 G CA -0.010 45.096 45.100 0.009 0.000 0.879 62 G HN 0.320 nan 8.290 nan 0.000 0.567 63 L N -3.931 117.272 121.223 -0.033 0.000 2.720 63 L HA 0.966 5.348 4.340 0.071 0.000 0.261 63 L C 0.180 177.034 176.870 -0.027 0.000 1.046 63 L CA -0.126 54.698 54.840 -0.027 0.000 0.886 63 L CB 1.382 43.392 42.059 -0.081 0.000 1.493 63 L HN 1.799 nan 8.230 nan 0.000 0.407 64 T N -0.833 113.714 114.554 -0.011 0.000 2.885 64 T HA 0.874 5.266 4.350 0.071 0.000 0.285 64 T C -0.743 173.963 174.700 0.010 0.000 1.019 64 T CA -0.615 61.488 62.100 0.005 0.000 1.010 64 T CB 1.440 70.317 68.868 0.015 0.000 1.022 64 T HN 0.721 nan 8.240 nan 0.000 0.466 65 L N 2.141 123.391 121.223 0.046 0.000 2.446 65 L HA 0.614 4.997 4.340 0.071 0.000 0.268 65 L C 1.033 177.975 176.870 0.120 0.000 0.975 65 L CA -0.752 54.137 54.840 0.082 0.000 0.848 65 L CB 1.646 43.792 42.059 0.145 0.000 1.225 65 L HN 1.190 nan 8.230 nan 0.000 0.410 66 G N 1.802 110.657 108.800 0.092 0.000 2.249 66 G HA2 -0.113 3.890 3.960 0.071 0.000 0.273 66 G HA3 -0.113 3.890 3.960 0.071 0.000 0.273 66 G C 0.976 175.905 174.900 0.049 0.000 1.036 66 G CA 0.621 45.768 45.100 0.080 0.000 0.824 66 G HN 1.404 nan 8.290 nan 0.000 0.504 67 G N -1.646 107.177 108.800 0.040 0.000 2.234 67 G HA2 -0.156 3.847 3.960 0.071 0.000 0.260 67 G HA3 -0.156 3.847 3.960 0.071 0.000 0.260 67 G C 0.448 175.364 174.900 0.028 0.000 0.987 67 G CA 1.237 46.354 45.100 0.028 0.000 0.625 67 G HN 1.843 nan 8.290 nan 0.000 0.532 68 Q N 1.306 121.129 119.800 0.037 0.000 2.288 68 Q HA 0.564 4.947 4.340 0.071 0.000 0.258 68 Q C 0.385 176.405 176.000 0.034 0.000 0.957 68 Q CA -0.348 55.477 55.803 0.037 0.000 0.919 68 Q CB 0.651 29.415 28.738 0.043 0.000 1.185 68 Q HN 0.117 nan 8.270 nan 0.000 0.408 69 K N 3.145 123.558 120.400 0.023 0.000 2.368 69 K HA 0.253 4.616 4.320 0.071 0.000 0.282 69 K C -1.015 175.590 176.600 0.008 0.000 1.035 69 K CA -0.005 56.290 56.287 0.012 0.000 0.973 69 K CB 0.191 32.696 32.500 0.008 0.000 0.957 69 K HN 0.804 nan 8.250 nan 0.000 0.474 70 C N 1.014 120.308 119.300 -0.009 0.000 3.080 70 C HA 0.524 5.027 4.460 0.071 0.000 0.307 70 C C -0.101 174.856 174.990 -0.055 0.000 1.311 70 C CA -0.966 58.037 59.018 -0.025 0.000 1.533 70 C CB 1.881 29.603 27.740 -0.030 0.000 1.970 70 C HN 0.872 nan 8.230 nan 0.000 0.467 71 S N 0.392 116.052 115.700 -0.066 0.000 2.503 71 S HA 0.780 5.293 4.470 0.071 0.000 0.301 71 S C -1.041 173.469 174.600 -0.151 0.000 1.087 71 S CA -0.500 57.651 58.200 -0.082 0.000 1.042 71 S CB 1.115 64.292 63.200 -0.038 0.000 1.043 71 S HN 0.580 nan 8.310 nan 0.000 0.489 72 V N 4.553 124.313 119.914 -0.257 0.000 2.432 72 V HA 0.240 4.402 4.120 0.071 0.000 0.275 72 V C 0.741 176.690 176.094 -0.241 0.000 1.043 72 V CA -0.593 61.451 62.300 -0.426 0.000 0.925 72 V CB 0.647 31.920 31.823 -0.916 0.000 0.985 72 V HN 0.908 nan 8.190 nan 0.000 0.466 73 I N 3.947 124.451 120.570 -0.111 0.000 2.512 73 I HA 0.182 4.395 4.170 0.071 0.000 0.247 73 I C 1.027 177.259 176.117 0.192 0.000 1.094 73 I CA 1.135 62.465 61.300 0.051 0.000 1.427 73 I CB -0.173 37.836 38.000 0.014 0.000 1.149 73 I HN 0.726 nan 8.210 nan 0.000 0.438 74 R N 0.999 121.568 120.500 0.115 0.000 2.668 74 R HA 0.555 4.938 4.340 0.071 0.000 0.272 74 R C -1.808 174.580 176.300 0.148 0.000 1.019 74 R CA -0.693 55.538 56.100 0.218 0.000 0.894 74 R CB 2.089 32.466 30.300 0.129 0.000 1.228 74 R HN -0.128 nan 8.270 nan 0.000 0.460 75 D N 0.776 121.339 120.400 0.271 0.000 2.505 75 D HA 0.320 5.003 4.640 0.071 0.000 0.250 75 D C -0.911 175.484 176.300 0.157 0.000 1.164 75 D CA -0.540 53.576 54.000 0.192 0.000 0.870 75 D CB 1.912 42.915 40.800 0.337 0.000 1.160 75 D HN 0.517 nan 8.370 nan 0.000 0.549 76 S N 2.978 118.733 115.700 0.092 0.000 2.952 76 S HA 0.065 4.578 4.470 0.071 0.000 0.251 76 S C 1.234 175.877 174.600 0.071 0.000 1.021 76 S CA -0.369 57.868 58.200 0.063 0.000 1.067 76 S CB 0.151 63.367 63.200 0.026 0.000 1.002 76 S HN 0.486 nan 8.310 nan 0.000 0.574 77 L N 1.663 122.937 121.223 0.085 0.000 2.013 77 L HA 0.040 4.423 4.340 0.071 0.000 0.212 77 L C 1.420 178.386 176.870 0.160 0.000 1.073 77 L CA 2.077 56.975 54.840 0.095 0.000 0.753 77 L CB -0.241 41.833 42.059 0.025 0.000 0.890 77 L HN 0.416 nan 8.230 nan 0.000 0.432 78 L N -1.072 120.224 121.223 0.122 0.000 2.611 78 L HA 0.122 4.504 4.340 0.071 0.000 0.229 78 L C 0.699 177.635 176.870 0.111 0.000 1.137 78 L CA -0.161 54.761 54.840 0.137 0.000 0.901 78 L CB -0.332 41.781 42.059 0.089 0.000 1.098 78 L HN 0.303 nan 8.230 nan 0.000 0.456 79 Q N 1.644 121.463 119.800 0.032 0.000 2.337 79 Q HA 0.060 4.443 4.340 0.071 0.000 0.255 79 Q C -0.437 175.341 176.000 -0.370 0.000 0.997 79 Q CA -0.534 55.214 55.803 -0.092 0.000 0.925 79 Q CB 0.918 29.606 28.738 -0.084 0.000 1.212 79 Q HN 0.051 nan 8.270 nan 0.000 0.436 80 D N 2.887 123.105 120.400 -0.304 0.000 2.525 80 D HA 0.045 4.728 4.640 0.071 0.000 0.235 80 D C 1.079 176.947 176.300 -0.720 0.000 1.137 80 D CA 2.024 55.709 54.000 -0.526 0.000 0.868 80 D CB 0.401 41.155 40.800 -0.076 0.000 1.180 80 D HN 0.823 nan 8.370 nan 0.000 0.465 81 G N 3.164 111.317 108.800 -1.080 0.000 2.212 81 G HA2 -0.317 3.686 3.960 0.071 0.000 0.266 81 G HA3 -0.317 3.686 3.960 0.071 0.000 0.266 81 G C 0.868 175.557 174.900 -0.352 0.000 0.978 81 G CA 0.861 45.707 45.100 -0.424 0.000 0.632 81 G HN 0.613 nan 8.290 nan 0.000 0.537 82 E N -1.371 118.452 120.200 -0.629 0.000 2.290 82 E HA 0.334 4.727 4.350 0.071 0.000 0.195 82 E C 1.255 177.839 176.600 -0.027 0.000 0.938 82 E CA 0.252 56.510 56.400 -0.236 0.000 1.018 82 E CB -0.031 29.552 29.700 -0.195 0.000 1.042 82 E HN 0.658 nan 8.360 nan 0.000 0.483 83 F N 1.557 121.565 119.950 0.098 0.000 3.048 83 F HA -0.217 4.352 4.527 0.069 0.000 0.287 83 F C 0.560 176.395 175.800 0.058 0.000 0.796 83 F CA 1.201 59.245 58.000 0.072 0.000 1.111 83 F CB -2.677 36.372 39.000 0.080 0.000 1.320 83 F HN 0.062 nan 8.300 nan 0.000 0.430 84 T N -2.092 112.573 114.554 0.186 0.000 2.932 84 T HA 0.768 5.161 4.350 0.071 0.000 0.289 84 T C -0.386 174.344 174.700 0.050 0.000 1.039 84 T CA -0.808 61.363 62.100 0.118 0.000 1.024 84 T CB 2.908 71.850 68.868 0.123 0.000 1.090 84 T HN 0.311 nan 8.240 nan 0.000 0.496 85 M N 2.003 121.605 119.600 0.004 0.000 2.326 85 M HA 0.433 4.956 4.480 0.071 0.000 0.292 85 M C -2.059 174.208 176.300 -0.055 0.000 1.081 85 M CA -0.564 54.708 55.300 -0.047 0.000 0.919 85 M CB 1.864 34.390 32.600 -0.125 0.000 1.634 85 M HN 0.624 nan 8.290 nan 0.000 0.451 86 D N 5.377 125.748 120.400 -0.049 0.000 2.217 86 D HA 0.678 5.361 4.640 0.071 0.000 0.243 86 D C -0.970 175.283 176.300 -0.079 0.000 1.054 86 D CA 0.007 53.983 54.000 -0.040 0.000 0.838 86 D CB 1.846 42.639 40.800 -0.010 0.000 1.162 86 D HN 0.470 nan 8.370 nan 0.000 0.472 87 L N 1.100 122.282 121.223 -0.067 0.000 2.277 87 L HA 0.642 5.024 4.340 0.071 0.000 0.254 87 L C -0.121 176.731 176.870 -0.031 0.000 1.044 87 L CA -0.954 53.837 54.840 -0.081 0.000 0.842 87 L CB 1.841 43.840 42.059 -0.100 0.000 1.422 87 L HN 0.117 nan 8.230 nan 0.000 0.422 88 R N -0.703 119.780 120.500 -0.029 0.000 2.584 88 R HA 0.543 4.926 4.340 0.071 0.000 0.276 88 R C -1.131 175.168 176.300 -0.002 0.000 1.046 88 R CA -0.456 55.640 56.100 -0.007 0.000 0.906 88 R CB 1.867 32.150 30.300 -0.029 0.000 1.215 88 R HN 0.829 nan 8.270 nan 0.000 0.449 89 T N 0.796 115.366 114.554 0.026 0.000 2.898 89 T HA 0.261 4.653 4.350 0.071 0.000 0.301 89 T C -0.091 174.595 174.700 -0.023 0.000 1.049 89 T CA -0.541 61.576 62.100 0.028 0.000 1.095 89 T CB 0.846 69.769 68.868 0.092 0.000 0.976 89 T HN 0.241 nan 8.240 nan 0.000 0.539 90 K N 2.314 122.705 120.400 -0.015 0.000 2.265 90 K HA 0.413 4.775 4.320 0.071 0.000 0.267 90 K C 0.165 176.747 176.600 -0.029 0.000 0.994 90 K CA -0.474 55.797 56.287 -0.027 0.000 0.860 90 K CB 1.788 34.279 32.500 -0.015 0.000 1.099 90 K HN 0.923 nan 8.250 nan 0.000 0.448 91 S N 1.099 116.769 115.700 -0.051 0.000 2.767 91 S HA 0.593 5.105 4.470 0.071 0.000 0.300 91 S C -0.075 174.504 174.600 -0.036 0.000 1.123 91 S CA -0.558 57.613 58.200 -0.049 0.000 0.992 91 S CB 2.063 65.208 63.200 -0.092 0.000 1.138 91 S HN 0.445 nan 8.310 nan 0.000 0.550 92 T N -1.426 113.110 114.554 -0.029 0.000 2.894 92 T HA 0.570 4.963 4.350 0.071 0.000 0.309 92 T C 0.463 175.150 174.700 -0.021 0.000 1.208 92 T CA 0.496 62.583 62.100 -0.022 0.000 1.016 92 T CB 0.680 69.541 68.868 -0.012 0.000 1.192 92 T HN 2.251 nan 8.240 nan 0.000 0.491 93 G N 1.286 110.075 108.800 -0.019 0.000 2.249 93 G HA2 0.105 4.108 3.960 0.071 0.000 0.273 93 G HA3 0.105 4.108 3.960 0.071 0.000 0.273 93 G C 1.243 176.131 174.900 -0.021 0.000 1.036 93 G CA 1.077 46.167 45.100 -0.016 0.000 0.824 93 G HN 2.176 nan 8.290 nan 0.000 0.504 94 G N -2.209 106.573 108.800 -0.030 0.000 2.176 94 G HA2 0.184 4.187 3.960 0.071 0.000 0.253 94 G HA3 0.184 4.187 3.960 0.071 0.000 0.253 94 G C 0.846 175.719 174.900 -0.046 0.000 0.979 94 G CA 1.111 46.190 45.100 -0.035 0.000 0.641 94 G HN 2.318 nan 8.290 nan 0.000 0.530 95 A N 1.225 124.015 122.820 -0.051 0.000 2.407 95 A HA 0.668 5.030 4.320 0.071 0.000 0.248 95 A C -0.851 176.649 177.584 -0.140 0.000 1.082 95 A CA -0.368 51.630 52.037 -0.064 0.000 0.785 95 A CB 0.314 19.288 19.000 -0.042 0.000 1.020 95 A HN 0.319 nan 8.150 nan 0.000 0.489 96 P HA 0.259 nan 4.420 nan 0.000 0.274 96 P C -0.175 176.689 177.300 -0.728 0.000 1.237 96 P CA 0.081 62.949 63.100 -0.387 0.000 0.793 96 P CB 0.792 32.287 31.700 -0.342 0.000 0.977 97 T N -1.162 112.970 114.554 -0.702 0.000 2.918 97 T HA 0.722 5.115 4.350 0.071 0.000 0.286 97 T C -0.626 173.597 174.700 -0.794 0.000 1.026 97 T CA -0.531 61.168 62.100 -0.667 0.000 1.031 97 T CB 0.625 69.326 68.868 -0.278 0.000 1.046 97 T HN 0.159 nan 8.240 nan 0.000 0.479 98 F N 0.263 120.197 119.950 -0.027 0.000 2.577 98 F HA 0.511 5.064 4.527 0.042 0.000 0.318 98 F C 0.376 176.164 175.800 -0.019 0.000 1.065 98 F CA -1.273 56.712 58.000 -0.025 0.000 0.929 98 F CB 1.659 40.638 39.000 -0.036 0.000 1.237 98 F HN 0.592 nan 8.300 nan 0.000 0.468 99 N N 1.436 120.239 118.700 0.172 0.000 2.518 99 N HA 0.698 5.480 4.740 0.071 0.000 0.283 99 N C -1.291 174.287 175.510 0.113 0.000 1.119 99 N CA -0.369 52.733 53.050 0.087 0.000 0.983 99 N CB 1.331 39.834 38.487 0.028 0.000 1.139 99 N HN 0.399 nan 8.380 nan 0.000 0.465 100 I N 0.611 121.234 120.570 0.089 0.000 2.686 100 I HA 0.336 4.549 4.170 0.071 0.000 0.295 100 I C -0.638 175.509 176.117 0.050 0.000 1.114 100 I CA -0.571 60.798 61.300 0.116 0.000 1.038 100 I CB 2.466 40.568 38.000 0.169 0.000 1.238 100 I HN 0.369 nan 8.210 nan 0.000 0.420 101 T N 4.349 118.930 114.554 0.046 0.000 2.886 101 T HA 0.553 4.945 4.350 0.071 0.000 0.292 101 T C -0.801 173.879 174.700 -0.033 0.000 1.012 101 T CA -0.460 61.646 62.100 0.011 0.000 0.982 101 T CB 2.136 71.031 68.868 0.045 0.000 1.018 101 T HN 0.171 nan 8.240 nan 0.000 0.451 102 V N 3.420 123.293 119.914 -0.068 0.000 2.448 102 V HA 0.624 4.787 4.120 0.071 0.000 0.295 102 V C -0.042 176.015 176.094 -0.061 0.000 1.025 102 V CA -0.612 61.615 62.300 -0.121 0.000 0.859 102 V CB 1.949 33.666 31.823 -0.177 0.000 0.988 102 V HN 0.995 nan 8.190 nan 0.000 0.431 103 T N 5.839 120.357 114.554 -0.060 0.000 2.824 103 T HA 0.519 4.911 4.350 0.071 0.000 0.282 103 T C -0.410 174.239 174.700 -0.085 0.000 0.993 103 T CA -0.380 61.720 62.100 -0.000 0.000 0.967 103 T CB 1.591 70.492 68.868 0.056 0.000 0.960 103 T HN 0.648 nan 8.240 nan 0.000 0.441 104 M N 3.766 123.317 119.600 -0.082 0.000 2.209 104 M HA 0.466 4.989 4.480 0.071 0.000 0.355 104 M C 0.334 176.429 176.300 -0.341 0.000 1.171 104 M CA -0.273 54.892 55.300 -0.224 0.000 1.069 104 M CB 0.874 33.322 32.600 -0.254 0.000 1.622 104 M HN 0.891 nan 8.290 nan 0.000 0.459 105 T N 1.308 115.718 114.554 -0.239 0.000 2.797 105 T HA 0.671 5.063 4.350 0.071 0.000 0.267 105 T C 0.880 175.502 174.700 -0.130 0.000 0.986 105 T CA -0.204 61.746 62.100 -0.249 0.000 0.999 105 T CB 0.839 69.631 68.868 -0.128 0.000 1.508 105 T HN 0.684 nan 8.240 nan 0.000 0.595 106 A N 0.278 123.041 122.820 -0.096 0.000 1.968 106 A HA 0.129 4.492 4.320 0.071 0.000 0.217 106 A C 2.026 179.574 177.584 -0.059 0.000 1.169 106 A CA 0.979 52.987 52.037 -0.048 0.000 0.638 106 A CB -0.569 18.398 19.000 -0.054 0.000 0.812 106 A HN 0.801 nan 8.150 nan 0.000 0.446 107 K N -1.349 119.006 120.400 -0.075 0.000 2.450 107 K HA 0.122 4.485 4.320 0.071 0.000 0.206 107 K C 0.271 176.639 176.600 -0.386 0.000 1.148 107 K CA 0.740 56.870 56.287 -0.261 0.000 1.014 107 K CB 0.928 33.428 32.500 0.001 0.000 0.966 107 K HN 0.545 nan 8.250 nan 0.000 0.566 108 T N -1.631 112.825 114.554 -0.163 0.000 2.864 108 T HA 0.608 5.000 4.350 0.071 0.000 0.289 108 T C -1.364 173.273 174.700 -0.104 0.000 1.082 108 T CA -0.844 61.083 62.100 -0.288 0.000 1.009 108 T CB 1.484 69.975 68.868 -0.628 0.000 1.234 108 T HN -0.177 nan 8.240 nan 0.000 0.526 109 L N 1.562 122.638 121.223 -0.246 0.000 2.349 109 L HA 0.636 5.019 4.340 0.071 0.000 0.278 109 L C -0.721 175.987 176.870 -0.270 0.000 0.996 109 L CA -0.763 53.921 54.840 -0.259 0.000 0.825 109 L CB 1.847 43.739 42.059 -0.279 0.000 1.243 109 L HN 0.707 nan 8.230 nan 0.000 0.412 110 V N 5.648 125.436 119.914 -0.211 0.000 2.350 110 V HA 0.486 4.649 4.120 0.071 0.000 0.276 110 V C -0.268 175.715 176.094 -0.186 0.000 1.028 110 V CA -0.541 61.659 62.300 -0.168 0.000 0.860 110 V CB 1.413 33.182 31.823 -0.090 0.000 0.990 110 V HN 0.444 nan 8.190 nan 0.000 0.453 111 L N 6.285 127.350 121.223 -0.263 0.000 2.329 111 L HA 0.717 5.100 4.340 0.071 0.000 0.279 111 L C -0.629 176.152 176.870 -0.149 0.000 1.014 111 L CA -0.365 54.238 54.840 -0.395 0.000 0.814 111 L CB 1.727 43.191 42.059 -0.990 0.000 1.257 111 L HN 0.468 nan 8.230 nan 0.000 0.424 112 L N 3.451 124.700 121.223 0.043 0.000 2.431 112 L HA 0.697 5.080 4.340 0.071 0.000 0.266 112 L C -1.085 175.970 176.870 0.308 0.000 0.978 112 L CA -0.387 54.590 54.840 0.229 0.000 0.822 112 L CB 1.933 44.064 42.059 0.120 0.000 1.310 112 L HN 0.692 nan 8.230 nan 0.000 0.409 113 M N 3.367 123.136 119.600 0.282 0.000 2.253 113 M HA 0.696 5.218 4.480 0.071 0.000 0.314 113 M C -0.080 176.230 176.300 0.016 0.000 1.019 113 M CA -0.467 54.903 55.300 0.116 0.000 0.932 113 M CB 1.511 34.032 32.600 -0.132 0.000 1.606 113 M HN 0.775 nan 8.290 nan 0.000 0.430 114 G N 3.749 112.582 108.800 0.053 0.000 2.504 114 G HA2 0.375 4.377 3.960 0.071 0.000 0.288 114 G HA3 0.375 4.377 3.960 0.071 0.000 0.288 114 G C -0.719 174.193 174.900 0.020 0.000 1.182 114 G CA -0.631 44.497 45.100 0.046 0.000 0.894 114 G HN 0.745 nan 8.290 nan 0.000 0.521 115 K N -0.329 120.087 120.400 0.027 0.000 2.118 115 K HA 0.130 4.493 4.320 0.071 0.000 0.240 115 K C 0.520 177.271 176.600 0.252 0.000 1.035 115 K CA -0.258 56.057 56.287 0.047 0.000 0.899 115 K CB 0.723 33.240 32.500 0.028 0.000 1.085 115 K HN 0.635 nan 8.250 nan 0.000 0.498 116 E N -0.104 120.309 120.200 0.354 0.000 2.414 116 E HA -0.034 4.358 4.350 0.071 0.000 0.263 116 E C 0.487 177.164 176.600 0.129 0.000 1.000 116 E CA 0.824 57.387 56.400 0.270 0.000 0.914 116 E CB 0.201 30.018 29.700 0.195 0.000 0.948 116 E HN 0.725 nan 8.360 nan 0.000 0.444 117 G N 2.708 111.556 108.800 0.081 0.000 2.179 117 G HA2 -0.265 3.737 3.960 0.071 0.000 0.260 117 G HA3 -0.265 3.737 3.960 0.071 0.000 0.260 117 G C 0.104 175.051 174.900 0.079 0.000 0.977 117 G CA 0.203 45.339 45.100 0.061 0.000 0.641 117 G HN 0.497 nan 8.290 nan 0.000 0.533 118 V N 1.524 121.495 119.914 0.096 0.000 2.432 118 V HA 0.407 4.570 4.120 0.071 0.000 0.271 118 V C 0.915 177.076 176.094 0.112 0.000 1.046 118 V CA -0.567 61.795 62.300 0.105 0.000 0.945 118 V CB 1.020 32.900 31.823 0.095 0.000 0.992 118 V HN 0.487 nan 8.190 nan 0.000 0.471 119 H N 3.660 122.755 119.070 0.041 0.000 3.064 119 H HA 0.101 4.679 4.556 0.036 0.000 0.329 119 H C 1.415 176.768 175.328 0.041 0.000 1.020 119 H CA 1.134 57.203 56.048 0.036 0.000 1.402 119 H CB 1.183 30.961 29.762 0.027 0.000 1.379 119 H HN 0.733 nan 8.280 nan 0.000 0.594 120 G N 2.959 111.581 108.800 -0.297 0.000 2.432 120 G HA2 -0.252 3.751 3.960 0.071 0.000 0.219 120 G HA3 -0.252 3.751 3.960 0.071 0.000 0.219 120 G C 1.714 176.656 174.900 0.070 0.000 1.135 120 G CA 0.511 45.549 45.100 -0.103 0.000 0.767 120 G HN 0.775 nan 8.290 nan 0.000 0.550 121 G N 0.623 109.607 108.800 0.308 0.000 2.422 121 G HA2 -0.182 3.821 3.960 0.071 0.000 0.218 121 G HA3 -0.182 3.821 3.960 0.071 0.000 0.218 121 G C 1.822 176.837 174.900 0.190 0.000 1.146 121 G CA 1.016 46.295 45.100 0.298 0.000 0.769 121 G HN 0.293 nan 8.290 nan 0.000 0.547 122 M N 0.518 120.245 119.600 0.211 0.000 2.132 122 M HA 0.041 4.564 4.480 0.071 0.000 0.263 122 M C 2.546 178.912 176.300 0.111 0.000 1.065 122 M CA 0.845 56.220 55.300 0.126 0.000 1.122 122 M CB -0.797 31.873 32.600 0.117 0.000 1.365 122 M HN 0.124 nan 8.290 nan 0.000 0.411 123 I N 0.401 121.039 120.570 0.112 0.000 2.252 123 I HA -0.272 3.941 4.170 0.071 0.000 0.245 123 I C 2.324 178.500 176.117 0.098 0.000 1.102 123 I CA 1.170 62.528 61.300 0.096 0.000 1.385 123 I CB -1.721 36.331 38.000 0.086 0.000 1.064 123 I HN 0.437 nan 8.210 nan 0.000 0.414 124 N N 1.766 120.524 118.700 0.097 0.000 2.084 124 N HA -0.247 4.536 4.740 0.071 0.000 0.190 124 N C 1.929 177.520 175.510 0.134 0.000 1.030 124 N CA 1.592 54.702 53.050 0.099 0.000 0.849 124 N CB 0.034 38.565 38.487 0.074 0.000 1.012 124 N HN 0.385 nan 8.380 nan 0.000 0.423 125 K N 1.170 121.641 120.400 0.119 0.000 2.026 125 K HA -0.158 4.205 4.320 0.071 0.000 0.208 125 K C 2.195 178.901 176.600 0.177 0.000 1.048 125 K CA 1.250 57.621 56.287 0.141 0.000 0.929 125 K CB -0.129 32.427 32.500 0.094 0.000 0.713 125 K HN 0.067 nan 8.250 nan 0.000 0.439 126 K N 0.349 120.828 120.400 0.132 0.000 2.026 126 K HA -0.174 4.189 4.320 0.071 0.000 0.208 126 K C 2.290 178.962 176.600 0.120 0.000 1.048 126 K CA 1.605 57.960 56.287 0.114 0.000 0.929 126 K CB -0.342 32.212 32.500 0.090 0.000 0.713 126 K HN 0.316 nan 8.250 nan 0.000 0.439 127 C N 0.413 119.786 119.300 0.122 0.000 2.432 127 C HA -0.142 4.361 4.460 0.071 0.000 0.277 127 C C 2.548 177.611 174.990 0.121 0.000 1.249 127 C CA 0.918 59.998 59.018 0.103 0.000 1.725 127 C CB -1.082 26.709 27.740 0.085 0.000 2.028 127 C HN 0.656 nan 8.230 nan 0.000 0.477 128 Y N 1.789 122.127 120.300 0.065 0.000 2.128 128 Y HA -0.156 4.435 4.550 0.068 0.000 0.284 128 Y C 2.422 178.379 175.900 0.095 0.000 1.154 128 Y CA 2.356 60.505 58.100 0.082 0.000 1.149 128 Y CB -0.393 38.115 38.460 0.080 0.000 0.976 128 Y HN 0.332 nan 8.280 nan 0.000 0.505 129 E N -0.206 120.069 120.200 0.124 0.000 2.077 129 E HA -0.239 4.154 4.350 0.071 0.000 0.193 129 E C 2.165 178.782 176.600 0.028 0.000 0.989 129 E CA 1.550 57.985 56.400 0.058 0.000 0.800 129 E CB -0.552 29.229 29.700 0.135 0.000 0.746 129 E HN 0.552 nan 8.360 nan 0.000 0.452 130 M N 0.866 120.499 119.600 0.055 0.000 2.132 130 M HA -0.017 4.505 4.480 0.071 0.000 0.263 130 M C 2.030 178.374 176.300 0.073 0.000 1.065 130 M CA 1.695 57.053 55.300 0.096 0.000 1.122 130 M CB -0.499 32.161 32.600 0.101 0.000 1.365 130 M HN 0.021 nan 8.290 nan 0.000 0.411 131 A N -1.152 121.651 122.820 -0.027 0.000 1.933 131 A HA -0.112 4.251 4.320 0.071 0.000 0.218 131 A C 2.255 179.769 177.584 -0.117 0.000 1.175 131 A CA 2.129 54.117 52.037 -0.082 0.000 0.628 131 A CB -1.070 17.858 19.000 -0.119 0.000 0.814 131 A HN 0.587 nan 8.150 nan 0.000 0.444 132 S N -1.280 114.295 115.700 -0.208 0.000 2.383 132 S HA -0.143 4.370 4.470 0.071 0.000 0.227 132 S C 1.867 176.457 174.600 -0.017 0.000 1.026 132 S CA 1.431 59.529 58.200 -0.171 0.000 0.981 132 S CB -0.493 62.551 63.200 -0.261 0.000 0.818 132 S HN 0.876 nan 8.310 nan 0.000 0.472 133 H N 1.740 120.799 119.070 -0.019 0.000 2.321 133 H HA 0.043 4.643 4.556 0.072 0.000 0.300 133 H C 1.836 177.218 175.328 0.090 0.000 1.087 133 H CA 1.612 57.692 56.048 0.053 0.000 1.319 133 H CB -0.413 29.403 29.762 0.090 0.000 1.379 133 H HN 0.256 nan 8.280 nan 0.000 0.501 134 L N -0.306 120.950 121.223 0.054 0.000 2.046 134 L HA -0.141 4.242 4.340 0.071 0.000 0.208 134 L C 2.837 179.748 176.870 0.068 0.000 1.077 134 L CA 1.576 56.465 54.840 0.081 0.000 0.747 134 L CB -0.426 41.695 42.059 0.104 0.000 0.896 134 L HN 0.252 nan 8.230 nan 0.000 0.432 135 R N 0.370 120.866 120.500 -0.006 0.000 2.091 135 R HA -0.150 4.232 4.340 0.071 0.000 0.238 135 R C 2.437 178.715 176.300 -0.036 0.000 1.136 135 R CA 1.381 57.459 56.100 -0.035 0.000 0.959 135 R CB -0.064 30.188 30.300 -0.079 0.000 0.856 135 R HN 0.232 nan 8.270 nan 0.000 0.437 136 R N -0.783 119.686 120.500 -0.051 0.000 2.189 136 R HA 0.009 4.392 4.340 0.071 0.000 0.223 136 R C 1.211 177.467 176.300 -0.074 0.000 1.092 136 R CA 1.256 57.323 56.100 -0.054 0.000 0.989 136 R CB 0.111 30.380 30.300 -0.051 0.000 0.876 136 R HN 0.086 nan 8.270 nan 0.000 0.457 137 S N 0.551 116.201 115.700 -0.084 0.000 2.614 137 S HA 0.066 4.579 4.470 0.071 0.000 0.230 137 S C -0.145 174.342 174.600 -0.187 0.000 0.952 137 S CA -0.143 58.012 58.200 -0.075 0.000 0.949 137 S CB 0.435 63.649 63.200 0.023 0.000 0.786 137 S HN 0.264 nan 8.310 nan 0.000 0.478 138 Q N -0.779 118.933 119.800 -0.146 0.000 2.503 138 Q HA -0.205 4.178 4.340 0.071 0.000 0.267 138 Q C -0.931 174.928 176.000 -0.234 0.000 1.030 138 Q CA 0.836 56.522 55.803 -0.195 0.000 1.041 138 Q CB -1.543 27.059 28.738 -0.226 0.000 1.406 138 Q HN 0.582 nan 8.270 nan 0.000 0.524 139 Y N 0.000 120.318 120.300 0.030 0.000 2.660 139 Y HA 0.000 4.593 4.550 0.072 0.000 0.201 139 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 139 Y CB 0.000 38.585 38.460 0.208 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758