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 2eul_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAREVKLTKA GYERLMQQLE RERERLQEAT KILQELMESS DDYDDSGLEA DATA SEQUENCE AKQEKARIEA RIDSLEDILS RAVILEEGSG EVIGLGSVVE LEDPLSGERL DATA SEQUENCE SVQVVSPAEA NVLDTPMKIS DASPMGKALL GHRVGDVLSL DTPKGRREFR DATA SEQUENCE VVAIHG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 2.033 124.855 122.820 0.004 0.000 2.646 2 A HA 0.843 5.163 4.320 -0.000 0.000 0.312 2 A C -0.471 177.116 177.584 0.006 0.000 1.245 2 A CA -0.484 51.556 52.037 0.005 0.000 0.755 2 A CB 0.742 19.744 19.000 0.004 0.000 1.132 2 A HN 0.638 nan 8.150 nan 0.000 0.458 3 R N 1.431 121.935 120.500 0.007 0.000 2.686 3 R HA 0.492 4.832 4.340 -0.000 0.000 0.283 3 R C -0.700 175.606 176.300 0.011 0.000 0.978 3 R CA -0.695 55.410 56.100 0.009 0.000 0.897 3 R CB 2.162 32.468 30.300 0.009 0.000 1.192 3 R HN 0.806 nan 8.270 nan 0.000 0.457 4 E N 1.705 121.911 120.200 0.011 0.000 2.301 4 E HA 0.376 4.726 4.350 -0.000 0.000 0.275 4 E C -0.765 175.845 176.600 0.017 0.000 1.030 4 E CA -0.857 55.550 56.400 0.012 0.000 0.852 4 E CB 1.548 31.253 29.700 0.008 0.000 1.060 4 E HN 0.076 nan 8.360 nan 0.000 0.401 5 V N 3.123 123.050 119.914 0.022 0.000 2.378 5 V HA 0.195 4.315 4.120 -0.000 0.000 0.288 5 V C -0.133 175.980 176.094 0.033 0.000 1.016 5 V CA -0.933 61.384 62.300 0.029 0.000 0.840 5 V CB 1.218 33.061 31.823 0.034 0.000 0.994 5 V HN 0.600 nan 8.190 nan 0.000 0.431 6 K N 5.259 125.677 120.400 0.030 0.000 2.298 6 K HA 0.716 5.036 4.320 -0.000 0.000 0.280 6 K C -0.964 175.663 176.600 0.045 0.000 1.032 6 K CA -0.162 56.143 56.287 0.030 0.000 0.958 6 K CB 0.953 33.468 32.500 0.025 0.000 0.978 6 K HN 0.479 nan 8.250 nan 0.000 0.472 7 L N 1.156 122.408 121.223 0.049 0.000 2.465 7 L HA 0.346 4.686 4.340 -0.000 0.000 0.257 7 L C 0.058 176.967 176.870 0.064 0.000 0.988 7 L CA -1.020 53.864 54.840 0.074 0.000 0.827 7 L CB 2.448 44.585 42.059 0.129 0.000 1.397 7 L HN 0.731 nan 8.230 nan 0.000 0.410 8 T N -2.850 111.749 114.554 0.075 0.000 2.902 8 T HA 0.253 4.603 4.350 -0.000 0.000 0.280 8 T C 1.043 175.795 174.700 0.087 0.000 0.992 8 T CA -0.813 61.326 62.100 0.066 0.000 1.015 8 T CB 1.368 70.279 68.868 0.071 0.000 1.044 8 T HN 0.727 nan 8.240 nan 0.000 0.520 9 K N 1.301 121.741 120.400 0.067 0.000 2.089 9 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 9 K C 2.310 178.985 176.600 0.126 0.000 1.048 9 K CA 1.768 58.106 56.287 0.086 0.000 0.926 9 K CB -1.447 31.084 32.500 0.052 0.000 0.714 9 K HN 0.687 nan 8.250 nan 0.000 0.448 10 A N 1.776 124.654 122.820 0.096 0.000 1.933 10 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 10 A C 2.636 180.272 177.584 0.087 0.000 1.175 10 A CA 1.824 53.914 52.037 0.088 0.000 0.628 10 A CB -1.247 17.803 19.000 0.085 0.000 0.814 10 A HN 0.542 nan 8.150 nan 0.000 0.444 11 G N -1.780 107.078 108.800 0.096 0.000 2.418 11 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 11 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 11 G C 1.556 176.510 174.900 0.091 0.000 1.158 11 G CA 1.247 46.395 45.100 0.080 0.000 0.771 11 G HN 0.578 nan 8.290 nan 0.000 0.545 12 Y N 1.477 121.784 120.300 0.010 0.000 2.200 12 Y HA -0.054 4.496 4.550 -0.000 0.000 0.290 12 Y C 2.766 178.668 175.900 0.005 0.000 1.137 12 Y CA 2.047 60.150 58.100 0.006 0.000 1.163 12 Y CB -0.087 38.377 38.460 0.006 0.000 0.988 12 Y HN 0.344 nan 8.280 nan 0.000 0.518 13 E N -0.216 120.022 120.200 0.063 0.000 2.110 13 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 13 E C 2.295 178.850 176.600 -0.076 0.000 0.988 13 E CA 1.090 57.478 56.400 -0.020 0.000 0.804 13 E CB -0.180 29.552 29.700 0.052 0.000 0.745 13 E HN 0.492 nan 8.360 nan 0.000 0.458 14 R N 0.406 120.881 120.500 -0.042 0.000 2.092 14 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 14 R C 2.430 178.680 176.300 -0.083 0.000 1.119 14 R CA 0.805 56.878 56.100 -0.046 0.000 0.970 14 R CB -0.183 30.107 30.300 -0.018 0.000 0.864 14 R HN 0.213 nan 8.270 nan 0.000 0.440 15 L N -0.133 121.016 121.223 -0.123 0.000 2.156 15 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 15 L C 2.491 179.249 176.870 -0.188 0.000 1.095 15 L CA 0.571 55.326 54.840 -0.141 0.000 0.770 15 L CB -0.264 41.712 42.059 -0.138 0.000 0.914 15 L HN 0.174 nan 8.230 nan 0.000 0.439 16 M N -0.340 119.094 119.600 -0.277 0.000 2.099 16 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 16 M C 2.251 178.467 176.300 -0.140 0.000 1.067 16 M CA 1.778 56.924 55.300 -0.258 0.000 1.124 16 M CB -0.856 31.547 32.600 -0.328 0.000 1.353 16 M HN 0.305 nan 8.290 nan 0.000 0.410 17 Q N -0.566 119.168 119.800 -0.110 0.000 2.124 17 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 17 Q C 2.056 178.020 176.000 -0.059 0.000 0.977 17 Q CA 1.515 57.278 55.803 -0.067 0.000 0.850 17 Q CB -0.254 28.455 28.738 -0.047 0.000 0.901 17 Q HN 0.416 nan 8.270 nan 0.000 0.429 18 Q N 0.640 120.399 119.800 -0.068 0.000 2.119 18 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 18 Q C 1.794 177.758 176.000 -0.059 0.000 0.972 18 Q CA 0.900 56.668 55.803 -0.058 0.000 0.847 18 Q CB -0.167 28.533 28.738 -0.064 0.000 0.903 18 Q HN 0.344 nan 8.270 nan 0.000 0.433 19 L N 0.733 121.912 121.223 -0.074 0.000 2.017 19 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 19 L C 2.130 178.971 176.870 -0.049 0.000 1.073 19 L CA 2.381 57.182 54.840 -0.065 0.000 0.745 19 L CB -0.886 41.125 42.059 -0.080 0.000 0.894 19 L HN 0.446 nan 8.230 nan 0.000 0.432 20 E N -0.492 119.678 120.200 -0.050 0.000 2.058 20 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 20 E C 2.440 179.023 176.600 -0.028 0.000 0.997 20 E CA 1.514 57.892 56.400 -0.036 0.000 0.801 20 E CB -0.213 29.466 29.700 -0.035 0.000 0.746 20 E HN 0.483 nan 8.360 nan 0.000 0.450 21 R N 0.100 120.582 120.500 -0.030 0.000 2.083 21 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 21 R C 2.333 178.619 176.300 -0.022 0.000 1.137 21 R CA 1.725 57.811 56.100 -0.024 0.000 0.951 21 R CB 0.015 30.301 30.300 -0.024 0.000 0.851 21 R HN 0.208 nan 8.270 nan 0.000 0.434 22 E N -0.020 120.164 120.200 -0.027 0.000 2.150 22 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 22 E C 2.053 178.641 176.600 -0.021 0.000 0.985 22 E CA 0.989 57.374 56.400 -0.025 0.000 0.814 22 E CB -0.044 29.637 29.700 -0.031 0.000 0.752 22 E HN 0.328 nan 8.360 nan 0.000 0.466 23 R N 0.596 121.083 120.500 -0.022 0.000 2.092 23 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 23 R C 2.314 178.605 176.300 -0.014 0.000 1.119 23 R CA 0.810 56.899 56.100 -0.017 0.000 0.970 23 R CB 0.020 30.309 30.300 -0.018 0.000 0.864 23 R HN 0.116 nan 8.270 nan 0.000 0.440 24 E N 0.644 120.835 120.200 -0.014 0.000 2.049 24 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 24 E C 1.992 178.587 176.600 -0.009 0.000 1.007 24 E CA 1.499 57.893 56.400 -0.011 0.000 0.809 24 E CB -0.000 29.693 29.700 -0.011 0.000 0.749 24 E HN 0.261 nan 8.360 nan 0.000 0.450 25 R N 0.339 120.833 120.500 -0.011 0.000 2.193 25 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 25 R C 2.331 178.626 176.300 -0.008 0.000 1.110 25 R CA 0.622 56.716 56.100 -0.009 0.000 0.988 25 R CB -0.264 30.029 30.300 -0.011 0.000 0.871 25 R HN 0.106 nan 8.270 nan 0.000 0.458 26 L N 0.718 121.935 121.223 -0.010 0.000 2.179 26 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 26 L C 1.786 178.652 176.870 -0.006 0.000 1.096 26 L CA 1.538 56.374 54.840 -0.008 0.000 0.779 26 L CB -0.137 41.916 42.059 -0.010 0.000 0.922 26 L HN 0.101 nan 8.230 nan 0.000 0.443 27 Q N -0.463 119.334 119.800 -0.006 0.000 2.016 27 Q HA -0.255 4.085 4.340 -0.000 0.000 0.200 27 Q C 2.139 178.138 176.000 -0.003 0.000 0.978 27 Q CA 1.799 57.599 55.803 -0.004 0.000 0.833 27 Q CB -0.257 28.479 28.738 -0.004 0.000 0.895 27 Q HN 0.471 nan 8.270 nan 0.000 0.427 28 E N 0.812 121.010 120.200 -0.003 0.000 2.085 28 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 28 E C 1.766 178.365 176.600 -0.001 0.000 0.994 28 E CA 1.470 57.868 56.400 -0.002 0.000 0.801 28 E CB -0.214 29.485 29.700 -0.003 0.000 0.743 28 E HN 0.365 nan 8.360 nan 0.000 0.453 29 A N -0.681 122.138 122.820 -0.002 0.000 1.929 29 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 29 A C 2.387 179.972 177.584 0.001 0.000 1.176 29 A CA 1.837 53.874 52.037 -0.000 0.000 0.628 29 A CB -0.820 18.179 19.000 -0.002 0.000 0.816 29 A HN 0.337 nan 8.150 nan 0.000 0.444 30 T N 0.789 115.343 114.554 0.000 0.000 2.701 30 T HA -0.161 4.189 4.350 -0.000 0.000 0.263 30 T C 2.002 176.704 174.700 0.004 0.000 1.040 30 T CA 1.793 63.894 62.100 0.002 0.000 1.147 30 T CB -0.305 68.563 68.868 0.000 0.000 0.865 30 T HN 0.806 nan 8.240 nan 0.000 0.426 31 K N 1.194 121.596 120.400 0.003 0.000 2.103 31 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 31 K C 2.217 178.819 176.600 0.005 0.000 1.048 31 K CA 1.475 57.764 56.287 0.003 0.000 0.930 31 K CB -0.577 31.924 32.500 0.002 0.000 0.716 31 K HN 0.317 nan 8.250 nan 0.000 0.444 32 I N 1.336 121.909 120.570 0.004 0.000 2.202 32 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 32 I C 2.542 178.665 176.117 0.009 0.000 1.091 32 I CA 0.879 62.182 61.300 0.006 0.000 1.368 32 I CB -0.146 37.857 38.000 0.004 0.000 1.058 32 I HN 0.168 nan 8.210 nan 0.000 0.410 33 L N 0.259 121.488 121.223 0.011 0.000 2.265 33 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 33 L C 2.530 179.413 176.870 0.021 0.000 1.117 33 L CA 1.121 55.971 54.840 0.017 0.000 0.782 33 L CB -0.197 41.872 42.059 0.016 0.000 0.914 33 L HN 0.305 nan 8.230 nan 0.000 0.441 34 Q N -0.124 119.686 119.800 0.016 0.000 2.137 34 Q HA -0.147 4.193 4.340 -0.000 0.000 0.198 34 Q C 1.955 177.964 176.000 0.015 0.000 0.960 34 Q CA 1.313 57.127 55.803 0.018 0.000 0.847 34 Q CB 0.085 28.831 28.738 0.013 0.000 0.915 34 Q HN 0.641 nan 8.270 nan 0.000 0.448 35 E N 0.179 120.385 120.200 0.010 0.000 2.107 35 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 35 E C 1.556 178.159 176.600 0.007 0.000 0.982 35 E CA 0.430 56.834 56.400 0.007 0.000 0.809 35 E CB -0.018 29.684 29.700 0.004 0.000 0.756 35 E HN 0.058 nan 8.360 nan 0.000 0.459 36 L N 0.601 121.830 121.223 0.011 0.000 2.610 36 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 36 L C 1.770 178.650 176.870 0.017 0.000 1.149 36 L CA 0.970 55.817 54.840 0.011 0.000 0.872 36 L CB -0.014 42.054 42.059 0.015 0.000 0.992 36 L HN 0.140 nan 8.230 nan 0.000 0.447 37 M N -1.468 118.146 119.600 0.024 0.000 2.552 37 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 37 M C 1.905 178.214 176.300 0.014 0.000 1.159 37 M CA 0.837 56.161 55.300 0.039 0.000 1.176 37 M CB 0.145 32.780 32.600 0.058 0.000 1.327 37 M HN 0.382 nan 8.290 nan 0.000 0.481 38 E N -0.045 120.159 120.200 0.006 0.000 2.216 38 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 38 E C 1.529 178.118 176.600 -0.020 0.000 0.988 38 E CA 1.248 57.645 56.400 -0.005 0.000 0.834 38 E CB -0.176 29.524 29.700 0.000 0.000 0.772 38 E HN 0.532 nan 8.360 nan 0.000 0.479 39 S N 1.640 117.328 115.700 -0.019 0.000 2.321 39 S HA -0.022 4.448 4.470 -0.000 0.000 0.188 39 S C 1.366 175.940 174.600 -0.044 0.000 1.080 39 S CA 0.384 58.568 58.200 -0.025 0.000 1.198 39 S CB -0.676 62.514 63.200 -0.017 0.000 0.926 39 S HN 0.121 nan 8.310 nan 0.000 0.426 40 S N 2.924 118.598 115.700 -0.045 0.000 3.829 40 S HA 0.154 4.624 4.470 -0.000 0.000 0.250 40 S C 0.251 174.778 174.600 -0.122 0.000 1.263 40 S CA -0.222 57.938 58.200 -0.066 0.000 0.955 40 S CB -0.482 62.690 63.200 -0.046 0.000 1.611 40 S HN 0.348 nan 8.310 nan 0.000 0.483 41 D N 2.450 122.758 120.400 -0.153 0.000 2.200 41 D HA -0.147 4.493 4.640 -0.000 0.000 0.192 41 D C 0.094 176.077 176.300 -0.528 0.000 1.008 41 D CA 1.307 55.143 54.000 -0.272 0.000 0.872 41 D CB -0.280 40.389 40.800 -0.218 0.000 0.923 41 D HN 0.491 nan 8.370 nan 0.000 0.447 42 D N 0.598 120.780 120.400 -0.363 0.000 2.356 42 D HA -0.071 4.569 4.640 -0.000 0.000 0.272 42 D C 0.783 176.940 176.300 -0.239 0.000 1.337 42 D CA 0.029 53.820 54.000 -0.348 0.000 0.970 42 D CB -0.347 40.367 40.800 -0.144 0.000 1.092 42 D HN 0.372 nan 8.370 nan 0.000 0.516 43 Y N 0.255 120.554 120.300 -0.001 0.000 2.616 43 Y HA -0.051 4.499 4.550 -0.000 0.000 0.296 43 Y C 1.689 177.588 175.900 -0.001 0.000 1.154 43 Y CA -0.076 58.023 58.100 -0.002 0.000 1.325 43 Y CB -0.683 37.776 38.460 -0.002 0.000 1.007 43 Y HN 0.273 nan 8.280 nan 0.000 0.542 44 D N 1.124 121.642 120.400 0.197 0.000 2.371 44 D HA -0.090 4.550 4.640 -0.000 0.000 0.234 44 D C -0.752 175.586 176.300 0.063 0.000 1.049 44 D CA 0.138 54.210 54.000 0.120 0.000 0.907 44 D CB -0.624 40.235 40.800 0.098 0.000 0.891 44 D HN 0.491 nan 8.370 nan 0.000 0.531 45 D N -0.201 120.230 120.400 0.052 0.000 2.264 45 D HA 0.078 4.718 4.640 -0.000 0.000 0.249 45 D C 1.196 177.515 176.300 0.031 0.000 1.070 45 D CA -0.703 53.314 54.000 0.028 0.000 0.912 45 D CB 1.379 42.187 40.800 0.012 0.000 1.193 45 D HN -0.093 nan 8.370 nan 0.000 0.427 46 S N 0.455 116.168 115.700 0.021 0.000 2.584 46 S HA -0.038 4.432 4.470 -0.000 0.000 0.240 46 S C 1.571 176.181 174.600 0.017 0.000 0.975 46 S CA 0.440 58.651 58.200 0.018 0.000 0.949 46 S CB -0.708 62.500 63.200 0.013 0.000 0.761 46 S HN 0.652 nan 8.310 nan 0.000 0.536 47 G N 1.449 110.260 108.800 0.019 0.000 2.497 47 G HA2 0.151 4.111 3.960 -0.000 0.000 0.210 47 G HA3 0.151 4.111 3.960 -0.000 0.000 0.210 47 G C 1.160 176.073 174.900 0.023 0.000 1.177 47 G CA 0.246 45.355 45.100 0.017 0.000 0.822 47 G HN 0.449 nan 8.290 nan 0.000 0.550 48 L N 0.340 121.584 121.223 0.034 0.000 2.131 48 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 48 L C 2.471 179.366 176.870 0.041 0.000 1.092 48 L CA 1.232 56.100 54.840 0.047 0.000 0.759 48 L CB 0.004 42.111 42.059 0.081 0.000 0.903 48 L HN 0.118 nan 8.230 nan 0.000 0.435 49 E N -0.280 119.943 120.200 0.038 0.000 2.371 49 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 49 E C 1.905 178.515 176.600 0.016 0.000 1.012 49 E CA 0.870 57.286 56.400 0.026 0.000 0.860 49 E CB 0.188 29.904 29.700 0.026 0.000 0.811 49 E HN 0.561 nan 8.360 nan 0.000 0.502 50 A N 0.477 123.306 122.820 0.016 0.000 2.178 50 A HA 0.293 4.613 4.320 -0.000 0.000 0.211 50 A C 2.059 179.649 177.584 0.009 0.000 1.157 50 A CA 1.021 53.064 52.037 0.010 0.000 0.780 50 A CB 0.064 19.070 19.000 0.009 0.000 0.828 50 A HN 0.203 nan 8.150 nan 0.000 0.476 51 A N 0.257 123.085 122.820 0.013 0.000 1.864 51 A HA 0.112 4.432 4.320 -0.000 0.000 0.213 51 A C 1.959 179.549 177.584 0.009 0.000 1.266 51 A CA 1.230 53.274 52.037 0.012 0.000 0.612 51 A CB -0.475 18.535 19.000 0.017 0.000 0.940 51 A HN 0.325 nan 8.150 nan 0.000 0.463 52 K N -0.335 120.072 120.400 0.012 0.000 2.059 52 K HA -0.271 4.049 4.320 -0.000 0.000 0.212 52 K C 2.439 179.040 176.600 0.001 0.000 1.050 52 K CA 1.859 58.150 56.287 0.005 0.000 0.927 52 K CB -0.196 32.306 32.500 0.003 0.000 0.714 52 K HN 0.587 nan 8.250 nan 0.000 0.447 53 Q N 1.309 121.110 119.800 0.002 0.000 2.096 53 Q HA -0.299 4.041 4.340 -0.000 0.000 0.208 53 Q C 1.983 177.981 176.000 -0.002 0.000 0.993 53 Q CA 2.327 58.129 55.803 -0.001 0.000 0.862 53 Q CB -0.137 28.601 28.738 0.000 0.000 0.915 53 Q HN 0.316 nan 8.270 nan 0.000 0.416 54 E N 0.780 120.980 120.200 -0.001 0.000 2.058 54 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 54 E C 2.019 178.616 176.600 -0.004 0.000 0.997 54 E CA 2.062 58.461 56.400 -0.002 0.000 0.801 54 E CB -0.312 29.388 29.700 -0.000 0.000 0.746 54 E HN 0.370 nan 8.360 nan 0.000 0.450 55 K N -0.409 119.989 120.400 -0.003 0.000 2.057 55 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 55 K C 2.048 178.644 176.600 -0.007 0.000 1.049 55 K CA 1.297 57.582 56.287 -0.004 0.000 0.931 55 K CB -0.316 32.183 32.500 -0.002 0.000 0.714 55 K HN 0.215 nan 8.250 nan 0.000 0.440 56 A N 1.942 124.758 122.820 -0.007 0.000 1.877 56 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 56 A C 2.167 179.744 177.584 -0.011 0.000 1.186 56 A CA 1.252 53.284 52.037 -0.009 0.000 0.620 56 A CB -0.647 18.348 19.000 -0.009 0.000 0.822 56 A HN 0.269 nan 8.150 nan 0.000 0.443 57 R N 0.477 120.970 120.500 -0.010 0.000 2.094 57 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 57 R C 1.928 178.218 176.300 -0.015 0.000 1.137 57 R CA 2.275 58.367 56.100 -0.013 0.000 0.943 57 R CB -0.841 29.452 30.300 -0.011 0.000 0.850 57 R HN 0.608 nan 8.270 nan 0.000 0.433 58 I N 0.751 121.313 120.570 -0.014 0.000 2.163 58 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 58 I C 2.315 178.422 176.117 -0.017 0.000 1.085 58 I CA 1.599 62.889 61.300 -0.016 0.000 1.347 58 I CB -0.467 37.525 38.000 -0.013 0.000 1.044 58 I HN 0.273 nan 8.210 nan 0.000 0.408 59 E N 0.882 121.074 120.200 -0.014 0.000 2.160 59 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 59 E C 2.311 178.901 176.600 -0.017 0.000 0.991 59 E CA 1.262 57.653 56.400 -0.014 0.000 0.810 59 E CB -0.116 29.577 29.700 -0.012 0.000 0.742 59 E HN 0.548 nan 8.360 nan 0.000 0.466 60 A N 1.280 124.090 122.820 -0.018 0.000 1.897 60 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 60 A C 2.019 179.588 177.584 -0.025 0.000 1.181 60 A CA 0.749 52.774 52.037 -0.020 0.000 0.620 60 A CB -0.160 18.829 19.000 -0.019 0.000 0.821 60 A HN 0.034 nan 8.150 nan 0.000 0.443 61 R N -0.190 120.293 120.500 -0.028 0.000 2.091 61 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 61 R C 2.031 178.310 176.300 -0.035 0.000 1.136 61 R CA 1.505 57.584 56.100 -0.035 0.000 0.959 61 R CB -0.759 29.520 30.300 -0.036 0.000 0.856 61 R HN 0.596 nan 8.270 nan 0.000 0.437 62 I N 1.048 121.600 120.570 -0.029 0.000 2.113 62 I HA -0.280 3.890 4.170 -0.000 0.000 0.238 62 I C 1.985 178.087 176.117 -0.026 0.000 1.070 62 I CA 1.459 62.742 61.300 -0.028 0.000 1.332 62 I CB -0.455 37.531 38.000 -0.023 0.000 1.044 62 I HN 0.117 nan 8.210 nan 0.000 0.402 63 D N 0.171 120.559 120.400 -0.021 0.000 2.144 63 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 63 D C 2.271 178.560 176.300 -0.019 0.000 0.984 63 D CA 1.369 55.358 54.000 -0.017 0.000 0.834 63 D CB 0.017 40.809 40.800 -0.014 0.000 0.955 63 D HN 0.170 nan 8.370 nan 0.000 0.465 64 S N -0.084 115.602 115.700 -0.024 0.000 2.383 64 S HA -0.068 4.402 4.470 -0.000 0.000 0.227 64 S C 2.188 176.771 174.600 -0.028 0.000 1.026 64 S CA 0.488 58.672 58.200 -0.026 0.000 0.981 64 S CB -0.093 63.087 63.200 -0.033 0.000 0.818 64 S HN 0.173 nan 8.310 nan 0.000 0.472 65 L N 1.042 122.244 121.223 -0.035 0.000 2.046 65 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 65 L C 2.599 179.451 176.870 -0.030 0.000 1.077 65 L CA 1.443 56.259 54.840 -0.041 0.000 0.747 65 L CB -0.557 41.471 42.059 -0.052 0.000 0.896 65 L HN 0.348 nan 8.230 nan 0.000 0.432 66 E N -0.086 120.100 120.200 -0.023 0.000 2.110 66 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 66 E C 1.658 178.259 176.600 0.003 0.000 0.988 66 E CA 1.537 57.931 56.400 -0.010 0.000 0.804 66 E CB -0.115 29.580 29.700 -0.008 0.000 0.745 66 E HN 0.496 nan 8.360 nan 0.000 0.458 67 D N 0.684 121.083 120.400 -0.002 0.000 2.097 67 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 67 D C 1.898 178.206 176.300 0.013 0.000 0.989 67 D CA 1.069 55.071 54.000 0.004 0.000 0.827 67 D CB 0.044 40.843 40.800 -0.002 0.000 0.966 67 D HN 0.064 nan 8.370 nan 0.000 0.456 68 I N 0.092 120.667 120.570 0.007 0.000 2.226 68 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 68 I C 2.260 178.407 176.117 0.050 0.000 1.100 68 I CA 0.720 62.031 61.300 0.018 0.000 1.374 68 I CB -0.275 37.726 38.000 0.001 0.000 1.057 68 I HN 0.140 nan 8.210 nan 0.000 0.413 69 L N 0.565 121.819 121.223 0.052 0.000 2.131 69 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 69 L C 2.788 179.748 176.870 0.150 0.000 1.092 69 L CA 1.552 56.470 54.840 0.131 0.000 0.759 69 L CB -0.610 41.483 42.059 0.058 0.000 0.903 69 L HN 0.375 nan 8.230 nan 0.000 0.435 70 S N 0.093 115.841 115.700 0.080 0.000 2.442 70 S HA -0.166 4.304 4.470 -0.000 0.000 0.236 70 S C 1.877 176.505 174.600 0.047 0.000 1.007 70 S CA 0.746 58.982 58.200 0.060 0.000 0.965 70 S CB -0.231 62.990 63.200 0.035 0.000 0.773 70 S HN 0.452 nan 8.310 nan 0.000 0.504 71 R N 1.152 121.680 120.500 0.048 0.000 2.362 71 R HA 0.492 4.832 4.340 -0.000 0.000 0.227 71 R C 0.655 176.978 176.300 0.037 0.000 0.905 71 R CA 0.324 56.444 56.100 0.033 0.000 1.067 71 R CB 0.076 30.391 30.300 0.026 0.000 1.078 71 R HN 0.430 nan 8.270 nan 0.000 0.516 72 A N 1.227 124.087 122.820 0.067 0.000 2.565 72 A HA 0.193 4.513 4.320 -0.000 0.000 0.237 72 A C 0.094 177.671 177.584 -0.011 0.000 1.053 72 A CA 0.269 52.344 52.037 0.064 0.000 0.755 72 A CB 0.368 19.461 19.000 0.155 0.000 0.980 72 A HN 0.070 nan 8.150 nan 0.000 0.506 73 V N 5.319 125.224 119.914 -0.014 0.000 2.398 73 V HA 0.175 4.295 4.120 -0.000 0.000 0.282 73 V C -0.278 175.791 176.094 -0.042 0.000 1.014 73 V CA -0.646 61.634 62.300 -0.034 0.000 0.838 73 V CB 1.037 32.852 31.823 -0.012 0.000 1.018 73 V HN 0.711 nan 8.190 nan 0.000 0.432 74 I N 5.148 125.666 120.570 -0.086 0.000 2.598 74 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 74 I C 0.384 176.478 176.117 -0.038 0.000 1.140 74 I CA 0.380 61.634 61.300 -0.076 0.000 1.420 74 I CB 0.422 38.345 38.000 -0.129 0.000 1.387 74 I HN 0.427 nan 8.210 nan 0.000 0.553 75 L N 5.855 127.070 121.223 -0.014 0.000 2.439 75 L HA 0.186 4.526 4.340 -0.000 0.000 0.261 75 L C 0.775 177.642 176.870 -0.005 0.000 1.153 75 L CA -0.802 54.035 54.840 -0.004 0.000 0.808 75 L CB 0.598 42.663 42.059 0.010 0.000 1.126 75 L HN 0.527 nan 8.230 nan 0.000 0.460 76 E N 1.960 122.158 120.200 -0.004 0.000 2.413 76 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 76 E C 0.513 177.114 176.600 0.002 0.000 1.015 76 E CA 0.033 56.431 56.400 -0.004 0.000 0.916 76 E CB 0.300 29.997 29.700 -0.004 0.000 0.947 76 E HN 0.515 nan 8.360 nan 0.000 0.440 77 E N 2.251 122.452 120.200 0.002 0.000 2.028 77 E HA -0.174 4.176 4.350 -0.000 0.000 0.217 77 E C 0.878 177.482 176.600 0.007 0.000 1.039 77 E CA 1.594 57.998 56.400 0.007 0.000 0.882 77 E CB -0.290 29.413 29.700 0.004 0.000 0.794 77 E HN 0.625 nan 8.360 nan 0.000 0.488 78 G N 0.997 109.799 108.800 0.002 0.000 2.621 78 G HA2 0.279 4.239 3.960 -0.000 0.000 0.306 78 G HA3 0.279 4.239 3.960 -0.000 0.000 0.306 78 G C -0.623 174.277 174.900 0.000 0.000 0.893 78 G CA 0.006 45.106 45.100 0.000 0.000 1.486 78 G HN 0.192 nan 8.290 nan 0.000 0.477 79 S N 1.168 116.870 115.700 0.003 0.000 2.618 79 S HA 0.881 5.351 4.470 -0.000 0.000 0.277 79 S C 0.306 174.908 174.600 0.003 0.000 1.138 79 S CA -0.065 58.137 58.200 0.002 0.000 0.844 79 S CB 1.588 64.791 63.200 0.004 0.000 1.127 79 S HN 2.153 nan 8.310 nan 0.000 0.474 80 G N 1.312 110.111 108.800 -0.000 0.000 2.939 80 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.278 80 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.278 80 G C -0.338 174.559 174.900 -0.005 0.000 1.487 80 G CA -0.048 45.051 45.100 -0.003 0.000 0.935 80 G HN 0.922 nan 8.290 nan 0.000 0.553 81 E N -1.377 118.817 120.200 -0.009 0.000 3.136 81 E HA 0.545 4.895 4.350 -0.000 0.000 0.271 81 E C 0.794 177.393 176.600 -0.001 0.000 1.454 81 E CA -0.082 56.312 56.400 -0.011 0.000 1.194 81 E CB 0.331 30.019 29.700 -0.020 0.000 1.175 81 E HN 0.755 nan 8.360 nan 0.000 0.726 82 V N 0.150 120.063 119.914 -0.002 0.000 3.040 82 V HA 0.362 4.482 4.120 -0.000 0.000 0.312 82 V C 0.149 176.249 176.094 0.010 0.000 1.115 82 V CA -0.841 61.461 62.300 0.004 0.000 0.998 82 V CB 1.835 33.650 31.823 -0.013 0.000 1.042 82 V HN 0.425 nan 8.190 nan 0.000 0.433 83 I N 2.299 122.885 120.570 0.025 0.000 2.396 83 I HA 0.583 4.753 4.170 -0.000 0.000 0.289 83 I C 0.831 176.959 176.117 0.017 0.000 1.056 83 I CA 0.661 61.981 61.300 0.033 0.000 1.365 83 I CB 0.826 38.867 38.000 0.068 0.000 1.407 83 I HN 0.845 nan 8.210 nan 0.000 0.509 84 G N 5.818 114.625 108.800 0.012 0.000 3.022 84 G HA2 0.541 4.501 3.960 -0.000 0.000 0.284 84 G HA3 0.541 4.501 3.960 -0.000 0.000 0.284 84 G C -1.169 173.736 174.900 0.008 0.000 1.375 84 G CA -0.883 44.220 45.100 0.006 0.000 0.902 84 G HN 0.417 nan 8.290 nan 0.000 0.538 85 L N 0.470 121.696 121.223 0.004 0.000 2.453 85 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 85 L C 1.555 178.428 176.870 0.006 0.000 1.182 85 L CA 1.722 56.565 54.840 0.005 0.000 0.858 85 L CB 0.864 42.925 42.059 0.002 0.000 1.120 85 L HN 1.341 nan 8.230 nan 0.000 0.474 86 G N 2.026 110.830 108.800 0.007 0.000 2.176 86 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 86 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 86 G C 0.284 175.193 174.900 0.014 0.000 0.979 86 G CA 0.214 45.320 45.100 0.009 0.000 0.641 86 G HN 0.606 nan 8.290 nan 0.000 0.530 87 S N -0.014 115.694 115.700 0.015 0.000 2.545 87 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 87 S C 0.460 175.075 174.600 0.026 0.000 1.299 87 S CA -0.363 57.849 58.200 0.021 0.000 1.048 87 S CB 2.220 65.432 63.200 0.019 0.000 0.938 87 S HN 0.612 nan 8.310 nan 0.000 0.496 88 V N 4.440 124.377 119.914 0.039 0.000 2.406 88 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 88 V C -0.134 175.990 176.094 0.050 0.000 1.043 88 V CA -0.423 61.903 62.300 0.044 0.000 0.915 88 V CB 1.139 33.000 31.823 0.063 0.000 0.988 88 V HN 0.667 nan 8.190 nan 0.000 0.466 89 V N 5.388 125.322 119.914 0.033 0.000 2.540 89 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 89 V C -0.155 175.957 176.094 0.029 0.000 1.035 89 V CA -0.795 61.525 62.300 0.034 0.000 0.873 89 V CB 1.927 33.764 31.823 0.023 0.000 0.992 89 V HN 1.033 nan 8.190 nan 0.000 0.428 90 E N 5.697 125.924 120.200 0.045 0.000 2.166 90 E HA 0.789 5.139 4.350 -0.000 0.000 0.275 90 E C -1.403 175.233 176.600 0.060 0.000 0.941 90 E CA -0.733 55.694 56.400 0.046 0.000 0.784 90 E CB 1.966 31.698 29.700 0.054 0.000 1.115 90 E HN 0.529 nan 8.360 nan 0.000 0.399 91 L N 1.863 123.131 121.223 0.076 0.000 2.354 91 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 91 L C -0.312 176.685 176.870 0.212 0.000 1.008 91 L CA -0.991 53.936 54.840 0.145 0.000 0.819 91 L CB 2.188 44.327 42.059 0.132 0.000 1.339 91 L HN 0.710 nan 8.230 nan 0.000 0.420 92 E N 0.837 121.166 120.200 0.215 0.000 2.272 92 E HA 0.184 4.534 4.350 -0.000 0.000 0.269 92 E C -1.733 174.865 176.600 -0.003 0.000 0.877 92 E CA -0.713 55.762 56.400 0.125 0.000 0.755 92 E CB 2.268 32.000 29.700 0.053 0.000 1.192 92 E HN 0.565 nan 8.360 nan 0.000 0.422 93 D N 5.608 125.904 120.400 -0.174 0.000 2.411 93 D HA 0.201 4.841 4.640 -0.000 0.000 0.225 93 D C -1.845 174.304 176.300 -0.252 0.000 1.156 93 D CA -2.324 51.371 54.000 -0.508 0.000 0.874 93 D CB 1.453 41.867 40.800 -0.644 0.000 1.034 93 D HN 0.203 nan 8.370 nan 0.000 0.502 94 P HA -0.263 nan 4.420 nan 0.000 0.222 94 P C 1.265 178.503 177.300 -0.103 0.000 1.157 94 P CA 1.398 64.430 63.100 -0.115 0.000 0.905 94 P CB 0.177 31.814 31.700 -0.106 0.000 0.792 95 L N -0.925 120.219 121.223 -0.132 0.000 1.950 95 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 95 L C 2.513 179.334 176.870 -0.081 0.000 1.079 95 L CA 2.323 57.103 54.840 -0.099 0.000 0.754 95 L CB -1.687 40.307 42.059 -0.109 0.000 0.889 95 L HN 0.030 nan 8.230 nan 0.000 0.433 96 S N -0.176 115.468 115.700 -0.094 0.000 2.555 96 S HA 0.055 4.525 4.470 -0.000 0.000 0.230 96 S C 1.603 176.175 174.600 -0.046 0.000 0.978 96 S CA 0.377 58.541 58.200 -0.061 0.000 0.934 96 S CB -0.258 62.910 63.200 -0.054 0.000 0.766 96 S HN 0.682 nan 8.310 nan 0.000 0.533 97 G N 1.230 109.994 108.800 -0.059 0.000 2.168 97 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 97 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 97 G C -0.165 174.729 174.900 -0.010 0.000 0.997 97 G CA 0.485 45.565 45.100 -0.033 0.000 0.708 97 G HN 0.807 nan 8.290 nan 0.000 0.520 98 E N -0.130 120.064 120.200 -0.011 0.000 2.392 98 E HA 0.413 4.763 4.350 -0.000 0.000 0.264 98 E C 0.306 176.959 176.600 0.089 0.000 1.024 98 E CA -0.423 56.002 56.400 0.042 0.000 0.903 98 E CB 0.324 30.067 29.700 0.071 0.000 0.963 98 E HN 0.177 nan 8.360 nan 0.000 0.432 99 R N 3.063 123.615 120.500 0.087 0.000 2.338 99 R HA 0.431 4.771 4.340 -0.000 0.000 0.317 99 R C -1.193 175.166 176.300 0.098 0.000 0.968 99 R CA -0.718 55.439 56.100 0.094 0.000 0.849 99 R CB 1.039 31.372 30.300 0.055 0.000 1.128 99 R HN 0.457 nan 8.270 nan 0.000 0.448 100 L N 1.418 122.705 121.223 0.107 0.000 2.386 100 L HA 0.699 5.039 4.340 -0.000 0.000 0.271 100 L C -1.047 175.831 176.870 0.013 0.000 0.993 100 L CA -0.048 54.818 54.840 0.043 0.000 0.819 100 L CB 2.340 44.391 42.059 -0.015 0.000 1.294 100 L HN 0.566 nan 8.230 nan 0.000 0.414 101 S N 3.960 119.658 115.700 -0.004 0.000 2.502 101 S HA 0.946 5.416 4.470 -0.000 0.000 0.304 101 S C -1.367 173.221 174.600 -0.021 0.000 1.097 101 S CA -0.367 57.830 58.200 -0.005 0.000 1.045 101 S CB 1.267 64.468 63.200 0.002 0.000 1.019 101 S HN 0.629 nan 8.310 nan 0.000 0.481 102 V N 3.921 123.822 119.914 -0.021 0.000 3.147 102 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 102 V C -1.021 175.066 176.094 -0.011 0.000 1.209 102 V CA -0.759 61.526 62.300 -0.026 0.000 1.023 102 V CB 2.310 34.102 31.823 -0.051 0.000 1.059 102 V HN 0.895 nan 8.190 nan 0.000 0.435 103 Q N 1.402 121.197 119.800 -0.009 0.000 2.325 103 Q HA 0.616 4.956 4.340 -0.000 0.000 0.270 103 Q C -1.599 174.400 176.000 -0.002 0.000 1.020 103 Q CA -0.488 55.315 55.803 0.000 0.000 0.785 103 Q CB 2.187 30.927 28.738 0.004 0.000 1.259 103 Q HN 0.606 nan 8.270 nan 0.000 0.452 104 V N 5.283 125.199 119.914 0.002 0.000 2.439 104 V HA 0.240 4.360 4.120 -0.000 0.000 0.271 104 V C 0.383 176.478 176.094 0.003 0.000 1.040 104 V CA 0.008 62.309 62.300 0.002 0.000 1.002 104 V CB 0.419 32.246 31.823 0.007 0.000 1.000 104 V HN 0.608 nan 8.190 nan 0.000 0.477 105 V N 2.403 122.317 119.914 0.000 0.000 3.105 105 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 105 V C 0.033 176.127 176.094 -0.000 0.000 1.282 105 V CA -0.855 61.445 62.300 0.001 0.000 1.065 105 V CB 1.887 33.710 31.823 0.000 0.000 1.136 105 V HN 0.550 nan 8.190 nan 0.000 0.469 106 S N 1.247 116.947 115.700 -0.000 0.000 2.592 106 S HA 0.348 4.818 4.470 -0.000 0.000 0.271 106 S C -1.783 172.817 174.600 -0.001 0.000 1.326 106 S CA -0.282 57.918 58.200 -0.001 0.000 1.024 106 S CB 1.092 64.291 63.200 -0.000 0.000 0.921 106 S HN 0.792 nan 8.310 nan 0.000 0.527 107 P HA -0.192 nan 4.420 nan 0.000 0.218 107 P C 0.919 178.217 177.300 -0.002 0.000 1.150 107 P CA 1.457 64.556 63.100 -0.002 0.000 0.841 107 P CB 0.087 31.786 31.700 -0.002 0.000 0.784 108 A N -0.889 121.930 122.820 -0.002 0.000 2.169 108 A HA -0.077 4.243 4.320 -0.000 0.000 0.212 108 A C 1.827 179.410 177.584 -0.002 0.000 1.153 108 A CA 0.853 52.889 52.037 -0.002 0.000 0.756 108 A CB -0.660 18.339 19.000 -0.001 0.000 0.813 108 A HN 0.208 nan 8.150 nan 0.000 0.471 109 E N 0.277 120.476 120.200 -0.002 0.000 2.447 109 E HA 0.246 4.596 4.350 -0.000 0.000 0.195 109 E C 0.758 177.356 176.600 -0.003 0.000 1.028 109 E CA 0.110 56.509 56.400 -0.002 0.000 0.876 109 E CB -0.008 29.691 29.700 -0.001 0.000 0.885 109 E HN 0.547 nan 8.360 nan 0.000 0.500 110 A N 2.647 125.465 122.820 -0.004 0.000 2.566 110 A HA 0.006 4.326 4.320 -0.000 0.000 0.245 110 A C 0.144 177.725 177.584 -0.006 0.000 1.056 110 A CA 0.376 52.410 52.037 -0.005 0.000 0.757 110 A CB -0.002 18.994 19.000 -0.006 0.000 0.979 110 A HN 0.162 nan 8.150 nan 0.000 0.508 111 N N 2.791 121.487 118.700 -0.007 0.000 2.578 111 N HA 0.129 4.869 4.740 -0.000 0.000 0.282 111 N C 0.077 175.583 175.510 -0.008 0.000 1.119 111 N CA -0.495 52.552 53.050 -0.006 0.000 0.948 111 N CB 1.781 40.265 38.487 -0.005 0.000 1.546 111 N HN 0.160 nan 8.380 nan 0.000 0.525 112 V N 3.110 123.019 119.914 -0.008 0.000 2.809 112 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 112 V C 1.944 178.033 176.094 -0.008 0.000 1.080 112 V CA 0.944 63.238 62.300 -0.010 0.000 1.102 112 V CB -0.223 31.594 31.823 -0.009 0.000 0.705 112 V HN 0.567 nan 8.190 nan 0.000 0.475 113 L N -0.654 120.566 121.223 -0.006 0.000 2.341 113 L HA 0.146 4.486 4.340 -0.000 0.000 0.214 113 L C 0.585 177.452 176.870 -0.005 0.000 1.115 113 L CA 0.788 55.625 54.840 -0.005 0.000 0.820 113 L CB -0.577 41.480 42.059 -0.004 0.000 0.944 113 L HN 0.290 nan 8.230 nan 0.000 0.452 114 D N -1.040 119.356 120.400 -0.005 0.000 2.399 114 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 114 D C 1.455 177.751 176.300 -0.006 0.000 1.133 114 D CA 0.304 54.301 54.000 -0.005 0.000 0.890 114 D CB 0.712 41.509 40.800 -0.004 0.000 1.201 114 D HN 0.043 nan 8.370 nan 0.000 0.432 115 T N 2.511 117.062 114.554 -0.005 0.000 2.210 115 T HA -0.135 4.215 4.350 -0.000 0.000 0.204 115 T C -1.714 172.982 174.700 -0.007 0.000 1.651 115 T CA 0.747 62.844 62.100 -0.006 0.000 1.240 115 T CB -1.210 67.654 68.868 -0.007 0.000 0.866 115 T HN 0.405 nan 8.240 nan 0.000 0.385 116 P HA 0.223 nan 4.420 nan 0.000 0.274 116 P C -0.208 177.087 177.300 -0.008 0.000 1.291 116 P CA 0.052 63.148 63.100 -0.007 0.000 0.815 116 P CB -0.288 31.410 31.700 -0.003 0.000 0.897 117 M N 2.399 121.991 119.600 -0.012 0.000 2.209 117 M HA -0.116 4.364 4.480 -0.000 0.000 0.361 117 M C 0.634 176.926 176.300 -0.013 0.000 1.211 117 M CA 1.156 56.448 55.300 -0.013 0.000 0.899 117 M CB -0.212 32.377 32.600 -0.018 0.000 1.817 117 M HN 0.194 nan 8.290 nan 0.000 0.476 118 K N 3.416 123.809 120.400 -0.011 0.000 2.262 118 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 118 K C -0.779 175.814 176.600 -0.012 0.000 1.066 118 K CA -0.402 55.880 56.287 -0.009 0.000 0.901 118 K CB 0.858 33.355 32.500 -0.006 0.000 1.089 118 K HN 0.436 nan 8.250 nan 0.000 0.476 119 I N 2.199 122.761 120.570 -0.014 0.000 2.359 119 I HA 0.070 4.240 4.170 -0.000 0.000 0.294 119 I C 0.851 176.961 176.117 -0.011 0.000 0.987 119 I CA -0.243 61.047 61.300 -0.017 0.000 1.225 119 I CB 1.553 39.538 38.000 -0.025 0.000 1.366 119 I HN 0.616 nan 8.210 nan 0.000 0.466 120 S N 3.749 119.443 115.700 -0.010 0.000 2.558 120 S HA -0.099 4.371 4.470 -0.000 0.000 0.287 120 S C 1.272 175.870 174.600 -0.004 0.000 1.321 120 S CA 0.259 58.456 58.200 -0.006 0.000 1.048 120 S CB 0.407 63.604 63.200 -0.006 0.000 0.844 120 S HN 0.736 nan 8.310 nan 0.000 0.512 121 D N 3.721 124.120 120.400 -0.001 0.000 2.097 121 D HA -0.055 4.585 4.640 -0.000 0.000 0.197 121 D C 1.394 177.696 176.300 0.002 0.000 0.984 121 D CA 1.454 55.454 54.000 0.001 0.000 0.826 121 D CB -0.426 40.375 40.800 0.002 0.000 0.973 121 D HN 0.545 nan 8.370 nan 0.000 0.460 122 A N 0.037 122.858 122.820 0.001 0.000 2.370 122 A HA 0.354 4.674 4.320 -0.000 0.000 0.238 122 A C 0.994 178.578 177.584 0.000 0.000 1.289 122 A CA 0.191 52.229 52.037 0.002 0.000 0.885 122 A CB -0.743 18.257 19.000 0.001 0.000 0.961 122 A HN 0.380 nan 8.150 nan 0.000 0.499 123 S N -0.716 114.983 115.700 -0.002 0.000 2.655 123 S HA 0.409 4.879 4.470 -0.000 0.000 0.265 123 S C -1.663 172.933 174.600 -0.006 0.000 1.240 123 S CA -0.853 57.343 58.200 -0.006 0.000 0.986 123 S CB 0.633 63.827 63.200 -0.011 0.000 0.985 123 S HN 0.055 nan 8.310 nan 0.000 0.562 124 P HA -0.138 nan 4.420 nan 0.000 0.210 124 P C 1.848 179.139 177.300 -0.015 0.000 1.189 124 P CA 1.189 64.283 63.100 -0.009 0.000 0.920 124 P CB -0.097 31.595 31.700 -0.013 0.000 0.782 125 M N -0.682 118.900 119.600 -0.031 0.000 2.149 125 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 125 M C 1.944 178.226 176.300 -0.030 0.000 1.064 125 M CA 2.421 57.691 55.300 -0.050 0.000 1.102 125 M CB -0.963 31.588 32.600 -0.080 0.000 1.369 125 M HN -0.064 nan 8.290 nan 0.000 0.408 126 G N 0.544 109.334 108.800 -0.017 0.000 2.404 126 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 126 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 126 G C 1.580 176.490 174.900 0.018 0.000 1.174 126 G CA 0.723 45.822 45.100 -0.001 0.000 0.780 126 G HN 0.313 nan 8.290 nan 0.000 0.537 127 K N 1.276 121.686 120.400 0.017 0.000 2.009 127 K HA -0.059 4.261 4.320 -0.000 0.000 0.210 127 K C 2.849 179.487 176.600 0.063 0.000 1.049 127 K CA 1.590 57.897 56.287 0.032 0.000 0.929 127 K CB -0.904 31.610 32.500 0.023 0.000 0.714 127 K HN 0.172 nan 8.250 nan 0.000 0.440 128 A N 1.294 124.141 122.820 0.045 0.000 1.927 128 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 128 A C 2.470 180.104 177.584 0.084 0.000 1.185 128 A CA 1.951 54.015 52.037 0.046 0.000 0.639 128 A CB -0.657 18.334 19.000 -0.015 0.000 0.820 128 A HN 0.342 nan 8.150 nan 0.000 0.451 129 L N -0.863 120.407 121.223 0.078 0.000 2.044 129 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 129 L C 0.211 177.255 176.870 0.290 0.000 1.075 129 L CA -0.226 54.694 54.840 0.134 0.000 0.747 129 L CB -0.713 41.373 42.059 0.046 0.000 0.903 129 L HN 0.192 nan 8.230 nan 0.000 0.435 130 L N 1.647 122.960 121.223 0.150 0.000 2.706 130 L HA -0.003 4.337 4.340 -0.000 0.000 0.282 130 L C 1.318 178.189 176.870 0.003 0.000 1.219 130 L CA 1.533 56.418 54.840 0.074 0.000 0.935 130 L CB -1.017 41.062 42.059 0.035 0.000 1.204 130 L HN 0.479 nan 8.230 nan 0.000 0.491 131 G N 1.537 110.299 108.800 -0.063 0.000 2.157 131 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.239 131 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.239 131 G C 0.413 175.102 174.900 -0.352 0.000 0.982 131 G CA -0.091 44.886 45.100 -0.205 0.000 0.650 131 G HN 0.675 nan 8.290 nan 0.000 0.527 132 H N 0.149 119.224 119.070 0.009 0.000 2.615 132 H HA 0.722 5.278 4.556 -0.000 0.000 0.346 132 H C 0.867 176.203 175.328 0.013 0.000 1.200 132 H CA 0.219 56.276 56.048 0.014 0.000 1.264 132 H CB 1.428 31.201 29.762 0.019 0.000 1.699 132 H HN 0.643 nan 8.280 nan 0.000 0.567 133 R N -0.486 120.102 120.500 0.147 0.000 2.922 133 R HA 0.526 4.866 4.340 -0.000 0.000 0.256 133 R C -1.060 175.288 176.300 0.080 0.000 1.138 133 R CA -0.996 55.154 56.100 0.083 0.000 0.995 133 R CB 0.473 30.803 30.300 0.049 0.000 1.226 133 R HN 0.167 nan 8.270 nan 0.000 0.481 134 V N 1.000 120.947 119.914 0.055 0.000 2.599 134 V HA 0.252 4.372 4.120 -0.000 0.000 0.300 134 V C 1.282 177.408 176.094 0.052 0.000 1.034 134 V CA 2.101 64.431 62.300 0.050 0.000 1.115 134 V CB 0.492 32.338 31.823 0.037 0.000 0.934 134 V HN 1.123 nan 8.190 nan 0.000 0.485 135 G N 3.868 112.701 108.800 0.055 0.000 2.436 135 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.204 135 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.204 135 G C 0.055 174.993 174.900 0.064 0.000 1.026 135 G CA -0.073 45.061 45.100 0.057 0.000 0.658 135 G HN 0.617 nan 8.290 nan 0.000 0.499 136 D N 0.696 121.139 120.400 0.071 0.000 2.400 136 D HA 0.446 5.086 4.640 -0.000 0.000 0.238 136 D C 0.283 176.598 176.300 0.025 0.000 1.157 136 D CA 0.554 54.593 54.000 0.064 0.000 0.889 136 D CB 1.852 42.713 40.800 0.102 0.000 1.199 136 D HN 0.250 nan 8.370 nan 0.000 0.436 137 V N 2.774 122.689 119.914 0.003 0.000 2.540 137 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 137 V C 0.070 176.137 176.094 -0.045 0.000 1.035 137 V CA -0.707 61.592 62.300 -0.003 0.000 0.873 137 V CB 1.663 33.488 31.823 0.003 0.000 0.992 137 V HN 0.289 nan 8.190 nan 0.000 0.428 138 L N 3.036 124.242 121.223 -0.028 0.000 2.386 138 L HA 0.576 4.916 4.340 -0.000 0.000 0.271 138 L C 0.122 177.019 176.870 0.044 0.000 0.993 138 L CA -0.466 54.339 54.840 -0.058 0.000 0.819 138 L CB 2.297 44.259 42.059 -0.161 0.000 1.294 138 L HN 0.650 nan 8.230 nan 0.000 0.414 139 S N 3.671 119.387 115.700 0.027 0.000 2.465 139 S HA 0.589 5.059 4.470 -0.000 0.000 0.279 139 S C -0.628 174.011 174.600 0.064 0.000 1.201 139 S CA -0.463 57.775 58.200 0.064 0.000 1.053 139 S CB 0.086 63.306 63.200 0.032 0.000 0.953 139 S HN 0.437 nan 8.310 nan 0.000 0.488 140 L N 4.093 125.387 121.223 0.118 0.000 2.313 140 L HA 0.409 4.749 4.340 -0.000 0.000 0.283 140 L C 0.032 176.936 176.870 0.056 0.000 1.013 140 L CA -1.055 53.813 54.840 0.047 0.000 0.816 140 L CB 1.587 43.613 42.059 -0.054 0.000 1.236 140 L HN 0.609 nan 8.230 nan 0.000 0.419 141 D N 2.122 122.535 120.400 0.021 0.000 2.506 141 D HA 0.124 4.764 4.640 -0.000 0.000 0.234 141 D C -0.691 175.624 176.300 0.026 0.000 1.143 141 D CA 0.823 54.836 54.000 0.022 0.000 0.871 141 D CB 0.807 41.612 40.800 0.007 0.000 1.190 141 D HN 0.490 nan 8.370 nan 0.000 0.459 142 T N 3.898 118.472 114.554 0.034 0.000 2.982 142 T HA 0.290 4.639 4.350 -0.000 0.000 0.321 142 T C -1.962 172.753 174.700 0.026 0.000 1.229 142 T CA -0.912 61.210 62.100 0.036 0.000 1.044 142 T CB 1.954 70.861 68.868 0.066 0.000 1.184 142 T HN 0.119 nan 8.240 nan 0.000 0.477 143 P HA -0.100 nan 4.420 nan 0.000 0.216 143 P C 1.563 178.873 177.300 0.017 0.000 1.153 143 P CA 0.853 63.962 63.100 0.015 0.000 0.848 143 P CB 0.200 31.907 31.700 0.012 0.000 0.787 144 K N -0.960 119.453 120.400 0.021 0.000 2.217 144 K HA 0.149 4.469 4.320 -0.000 0.000 0.202 144 K C 0.948 177.560 176.600 0.020 0.000 1.051 144 K CA 1.203 57.502 56.287 0.020 0.000 0.952 144 K CB -0.542 31.971 32.500 0.023 0.000 0.736 144 K HN 0.203 nan 8.250 nan 0.000 0.453 145 G N 1.274 110.090 108.800 0.028 0.000 2.169 145 G HA2 0.079 4.039 3.960 -0.000 0.000 0.286 145 G HA3 0.079 4.039 3.960 -0.000 0.000 0.286 145 G C -1.666 173.258 174.900 0.041 0.000 1.742 145 G CA -1.062 44.053 45.100 0.025 0.000 0.904 145 G HN 0.128 nan 8.290 nan 0.000 0.735 146 R N 1.690 122.212 120.500 0.036 0.000 2.483 146 R HA 0.264 4.604 4.340 -0.000 0.000 0.329 146 R C 0.704 177.037 176.300 0.056 0.000 0.961 146 R CA 0.405 56.535 56.100 0.051 0.000 1.041 146 R CB 0.170 30.490 30.300 0.034 0.000 0.930 146 R HN 0.535 nan 8.270 nan 0.000 0.413 147 R N 2.531 123.097 120.500 0.110 0.000 2.674 147 R HA 0.290 4.630 4.340 -0.000 0.000 0.266 147 R C -0.491 175.872 176.300 0.105 0.000 1.016 147 R CA -0.773 55.367 56.100 0.066 0.000 1.062 147 R CB 1.477 31.810 30.300 0.055 0.000 1.142 147 R HN 0.565 nan 8.270 nan 0.000 0.517 148 E N 1.238 121.397 120.200 -0.069 0.000 2.187 148 E HA 0.315 4.665 4.350 -0.000 0.000 0.268 148 E C -1.189 175.292 176.600 -0.198 0.000 0.896 148 E CA -0.407 55.986 56.400 -0.011 0.000 0.766 148 E CB 1.533 31.210 29.700 -0.037 0.000 1.142 148 E HN 0.195 nan 8.360 nan 0.000 0.408 149 F N 0.938 120.868 119.950 -0.033 0.000 2.538 149 F HA 0.467 4.994 4.527 0.000 0.000 0.325 149 F C 0.410 176.192 175.800 -0.030 0.000 1.066 149 F CA -0.897 57.087 58.000 -0.027 0.000 0.946 149 F CB 1.575 40.559 39.000 -0.025 0.000 1.199 149 F HN 0.167 nan 8.300 nan 0.000 0.473 150 R N 0.948 121.534 120.500 0.142 0.000 2.514 150 R HA 0.664 5.004 4.340 -0.000 0.000 0.301 150 R C -1.617 174.740 176.300 0.095 0.000 0.962 150 R CA -0.666 55.483 56.100 0.083 0.000 0.882 150 R CB 1.543 31.869 30.300 0.044 0.000 1.143 150 R HN 0.537 nan 8.270 nan 0.000 0.452 151 V N 6.187 126.142 119.914 0.069 0.000 2.381 151 V HA 0.009 4.128 4.120 -0.000 0.000 0.257 151 V C 1.191 177.321 176.094 0.061 0.000 1.057 151 V CA -0.013 62.326 62.300 0.064 0.000 1.013 151 V CB 0.990 32.848 31.823 0.059 0.000 1.069 151 V HN 0.721 nan 8.190 nan 0.000 0.484 152 V N 3.691 123.643 119.914 0.064 0.000 2.591 152 V HA 0.306 4.426 4.120 -0.000 0.000 0.249 152 V C 0.937 177.064 176.094 0.055 0.000 1.053 152 V CA 1.416 63.751 62.300 0.057 0.000 1.068 152 V CB -0.461 31.397 31.823 0.058 0.000 0.689 152 V HN 0.964 nan 8.190 nan 0.000 0.462 153 A N -0.726 122.131 122.820 0.060 0.000 2.590 153 A HA 0.694 5.014 4.320 -0.000 0.000 0.294 153 A C -1.275 176.348 177.584 0.065 0.000 1.046 153 A CA -0.542 51.532 52.037 0.062 0.000 0.684 153 A CB 0.805 19.855 19.000 0.083 0.000 1.279 153 A HN 0.114 nan 8.150 nan 0.000 0.415 154 I N 3.028 123.626 120.570 0.046 0.000 2.620 154 I HA 0.226 4.396 4.170 -0.000 0.000 0.280 154 I C 1.032 177.166 176.117 0.028 0.000 1.143 154 I CA -0.349 60.976 61.300 0.042 0.000 1.163 154 I CB 0.516 38.530 38.000 0.023 0.000 1.461 154 I HN 0.903 nan 8.210 nan 0.000 0.530 155 H N 3.414 122.492 119.070 0.013 0.000 2.518 155 H HA 0.010 4.566 4.556 -0.000 0.000 0.289 155 H C 1.232 176.565 175.328 0.008 0.000 1.051 155 H CA 0.968 57.022 56.048 0.010 0.000 1.280 155 H CB 0.538 30.306 29.762 0.009 0.000 1.380 155 H HN 0.612 nan 8.280 nan 0.000 0.566 156 G N 0.000 108.850 108.800 0.083 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.130 45.100 0.050 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925