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 3g6e_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 E N 1.204 121.360 120.200 -0.073 0.000 2.338 2 E HA 0.514 4.864 4.350 0.000 0.000 0.272 2 E C -0.358 176.206 176.600 -0.061 0.000 1.029 2 E CA -0.168 56.190 56.400 -0.070 0.000 0.872 2 E CB 1.318 30.958 29.700 -0.100 0.000 1.015 2 E HN 0.599 nan 8.360 nan 0.000 0.417 3 A N 5.034 127.832 122.820 -0.037 0.000 2.567 3 A HA -0.052 4.268 4.320 0.000 0.000 0.240 3 A C 1.090 178.658 177.584 -0.028 0.000 1.053 3 A CA 0.141 52.165 52.037 -0.022 0.000 0.755 3 A CB 0.168 19.160 19.000 -0.012 0.000 0.978 3 A HN 0.908 nan 8.150 nan 0.000 0.507 4 L N 2.520 123.735 121.223 -0.015 0.000 2.056 4 L HA 0.015 4.355 4.340 0.000 0.000 0.207 4 L C 1.984 178.856 176.870 0.002 0.000 1.078 4 L CA 1.511 56.346 54.840 -0.008 0.000 0.749 4 L CB -0.377 41.691 42.059 0.015 0.000 0.901 4 L HN 1.221 nan 8.230 nan 0.000 0.433 5 G N -0.468 108.336 108.800 0.007 0.000 2.130 5 G HA2 -0.068 3.892 3.960 0.000 0.000 0.216 5 G HA3 -0.068 3.892 3.960 0.000 0.000 0.216 5 G C 0.018 174.929 174.900 0.019 0.000 0.999 5 G CA 0.034 45.140 45.100 0.010 0.000 0.686 5 G HN 0.712 nan 8.290 nan 0.000 0.515 6 A N -0.650 122.184 122.820 0.024 0.000 2.577 6 A HA 0.633 4.953 4.320 0.000 0.000 0.297 6 A C -1.366 176.238 177.584 0.034 0.000 1.060 6 A CA -0.469 51.588 52.037 0.032 0.000 0.697 6 A CB 1.153 20.180 19.000 0.046 0.000 1.281 6 A HN 0.126 nan 8.150 nan 0.000 0.402 7 D N 1.235 121.654 120.400 0.033 0.000 2.280 7 D HA 0.479 5.119 4.640 0.000 0.000 0.243 7 D C -0.276 176.048 176.300 0.040 0.000 1.129 7 D CA 0.320 54.340 54.000 0.033 0.000 0.848 7 D CB 1.515 42.331 40.800 0.027 0.000 1.107 7 D HN 0.257 nan 8.370 nan 0.000 0.471 8 V N 2.514 122.454 119.914 0.043 0.000 2.435 8 V HA 0.380 4.500 4.120 0.000 0.000 0.290 8 V C 0.480 176.598 176.094 0.040 0.000 1.030 8 V CA -0.659 61.668 62.300 0.046 0.000 0.881 8 V CB 1.894 33.746 31.823 0.048 0.000 0.983 8 V HN 0.465 nan 8.190 nan 0.000 0.445 9 T N 4.487 119.064 114.554 0.038 0.000 2.781 9 T HA 0.281 4.631 4.350 0.000 0.000 0.305 9 T C -0.054 174.661 174.700 0.026 0.000 1.001 9 T CA -0.339 61.779 62.100 0.031 0.000 0.950 9 T CB 0.554 69.440 68.868 0.029 0.000 0.955 9 T HN 0.686 nan 8.240 nan 0.000 0.471 10 Q N 1.726 121.536 119.800 0.016 0.000 2.239 10 Q HA 0.267 4.607 4.340 0.000 0.000 0.286 10 Q C 1.425 177.424 176.000 -0.002 0.000 1.102 10 Q CA 0.188 55.990 55.803 -0.003 0.000 0.936 10 Q CB 0.290 29.009 28.738 -0.031 0.000 1.127 10 Q HN 0.857 nan 8.270 nan 0.000 0.380 11 G N 3.120 111.921 108.800 0.001 0.000 2.939 11 G HA2 0.175 4.135 3.960 0.000 0.000 0.210 11 G HA3 0.175 4.135 3.960 0.000 0.000 0.210 11 G C 0.047 174.945 174.900 -0.004 0.000 1.160 11 G CA -0.048 45.055 45.100 0.006 0.000 0.770 11 G HN 0.409 nan 8.290 nan 0.000 0.543 12 L N -0.263 120.948 121.223 -0.020 0.000 2.319 12 L HA 0.664 5.004 4.340 0.000 0.000 0.267 12 L C -0.293 176.555 176.870 -0.035 0.000 1.011 12 L CA -0.914 53.910 54.840 -0.026 0.000 0.818 12 L CB 2.085 44.121 42.059 -0.037 0.000 1.316 12 L HN -0.018 nan 8.230 nan 0.000 0.432 13 E N 0.079 120.266 120.200 -0.022 0.000 2.393 13 E HA 0.301 4.651 4.350 0.000 0.000 0.265 13 E C -1.304 175.275 176.600 -0.035 0.000 0.941 13 E CA -1.110 55.280 56.400 -0.016 0.000 0.801 13 E CB 2.605 32.332 29.700 0.044 0.000 1.313 13 E HN 0.340 nan 8.360 nan 0.000 0.435 14 K N 0.195 120.571 120.400 -0.040 0.000 2.416 14 K HA 0.178 4.498 4.320 0.000 0.000 0.283 14 K C 0.490 177.056 176.600 -0.057 0.000 1.037 14 K CA 1.154 57.411 56.287 -0.049 0.000 0.995 14 K CB -0.006 32.465 32.500 -0.049 0.000 0.938 14 K HN 0.728 nan 8.250 nan 0.000 0.475 15 G N 2.249 111.021 108.800 -0.046 0.000 2.195 15 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 15 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 15 G C -0.135 174.746 174.900 -0.031 0.000 0.990 15 G CA 0.022 45.097 45.100 -0.043 0.000 0.639 15 G HN 0.615 nan 8.290 nan 0.000 0.514 16 S N 0.802 116.486 115.700 -0.028 0.000 2.549 16 S HA 0.500 4.970 4.470 0.000 0.000 0.283 16 S C 0.576 175.162 174.600 -0.023 0.000 1.320 16 S CA 0.004 58.192 58.200 -0.021 0.000 1.058 16 S CB 0.777 63.964 63.200 -0.020 0.000 0.882 16 S HN 0.411 nan 8.310 nan 0.000 0.498 17 L N 5.299 126.511 121.223 -0.018 0.000 2.257 17 L HA 0.552 4.892 4.340 0.000 0.000 0.290 17 L C 0.181 177.039 176.870 -0.020 0.000 1.044 17 L CA -0.347 54.482 54.840 -0.019 0.000 0.810 17 L CB 0.173 42.223 42.059 -0.014 0.000 1.193 17 L HN 0.611 nan 8.230 nan 0.000 0.425 18 I N -1.012 119.542 120.570 -0.026 0.000 3.067 18 I HA 0.616 4.786 4.170 0.000 0.000 0.312 18 I C -0.112 175.986 176.117 -0.031 0.000 1.073 18 I CA -0.716 60.566 61.300 -0.030 0.000 1.016 18 I CB 2.181 40.157 38.000 -0.040 0.000 1.227 18 I HN 0.244 nan 8.210 nan 0.000 0.456 19 T N 1.515 116.049 114.554 -0.033 0.000 2.910 19 T HA 0.173 4.523 4.350 0.000 0.000 0.293 19 T C -0.439 174.236 174.700 -0.042 0.000 1.015 19 T CA -0.250 61.831 62.100 -0.032 0.000 1.094 19 T CB 0.930 69.783 68.868 -0.026 0.000 0.968 19 T HN 0.663 nan 8.240 nan 0.000 0.521 20 C N 3.942 123.219 119.300 -0.038 0.000 2.176 20 C HA 0.627 5.087 4.460 0.000 0.000 0.329 20 C C 1.210 176.175 174.990 -0.041 0.000 1.113 20 C CA -0.916 58.076 59.018 -0.044 0.000 1.562 20 C CB -2.099 25.617 27.740 -0.039 0.000 2.040 20 C HN 0.971 nan 8.230 nan 0.000 0.460 21 A N 5.273 128.062 122.820 -0.050 0.000 3.029 21 A HA 0.440 4.760 4.320 0.000 0.000 0.251 21 A C 0.161 177.721 177.584 -0.040 0.000 1.749 21 A CA 0.208 52.218 52.037 -0.044 0.000 1.386 21 A CB -0.649 18.318 19.000 -0.055 0.000 1.043 21 A HN 0.994 nan 8.150 nan 0.000 0.638 22 D N -1.842 118.537 120.400 -0.034 0.000 2.779 22 D HA 0.137 4.777 4.640 0.000 0.000 0.331 22 D C -0.462 175.824 176.300 -0.023 0.000 1.331 22 D CA -0.487 53.495 54.000 -0.030 0.000 0.866 22 D CB -0.093 40.685 40.800 -0.037 0.000 1.409 22 D HN 0.020 nan 8.370 nan 0.000 0.486 23 N N -1.367 117.321 118.700 -0.021 0.000 2.380 23 N HA 0.071 4.811 4.740 0.000 0.000 0.255 23 N C 0.698 176.197 175.510 -0.018 0.000 1.158 23 N CA 0.142 53.182 53.050 -0.017 0.000 0.878 23 N CB -0.182 38.297 38.487 -0.013 0.000 1.138 23 N HN 0.497 nan 8.380 nan 0.000 0.509 24 T N -4.310 110.231 114.554 -0.022 0.000 2.962 24 T HA 0.183 4.533 4.350 0.000 0.000 0.270 24 T C 1.518 176.207 174.700 -0.019 0.000 1.088 24 T CA 1.040 63.126 62.100 -0.022 0.000 1.127 24 T CB -0.307 68.545 68.868 -0.027 0.000 0.883 24 T HN 0.446 nan 8.240 nan 0.000 0.493 25 G N 0.774 109.563 108.800 -0.018 0.000 2.211 25 G HA2 0.098 4.058 3.960 0.000 0.000 0.201 25 G HA3 0.098 4.058 3.960 0.000 0.000 0.201 25 G C 0.156 175.046 174.900 -0.016 0.000 0.997 25 G CA -0.235 44.856 45.100 -0.015 0.000 0.652 25 G HN 1.108 nan 8.290 nan 0.000 0.500 26 A N 0.198 123.006 122.820 -0.020 0.000 2.274 26 A HA 0.834 5.154 4.320 0.000 0.000 0.309 26 A C 1.046 178.617 177.584 -0.022 0.000 1.226 26 A CA 0.171 52.195 52.037 -0.022 0.000 0.853 26 A CB 0.620 19.604 19.000 -0.026 0.000 1.146 26 A HN 0.338 nan 8.150 nan 0.000 0.518 27 R N 1.019 121.507 120.500 -0.019 0.000 2.103 27 R HA 0.159 4.499 4.340 0.000 0.000 0.212 27 R C 0.337 176.625 176.300 -0.020 0.000 1.107 27 R CA 0.511 56.600 56.100 -0.018 0.000 1.025 27 R CB 0.320 30.611 30.300 -0.014 0.000 0.929 27 R HN 0.819 nan 8.270 nan 0.000 0.456 28 E N 1.035 121.223 120.200 -0.020 0.000 2.199 28 E HA 0.373 4.723 4.350 0.000 0.000 0.269 28 E C -1.315 175.271 176.600 -0.024 0.000 0.899 28 E CA -0.365 56.022 56.400 -0.021 0.000 0.772 28 E CB 1.407 31.097 29.700 -0.017 0.000 1.155 28 E HN 0.009 nan 8.360 nan 0.000 0.408 29 L N 3.590 124.796 121.223 -0.029 0.000 2.346 29 L HA 0.516 4.856 4.340 0.000 0.000 0.274 29 L C -0.206 176.646 176.870 -0.030 0.000 1.007 29 L CA -0.839 53.982 54.840 -0.032 0.000 0.818 29 L CB 1.815 43.850 42.059 -0.041 0.000 1.284 29 L HN 0.372 nan 8.230 nan 0.000 0.424 30 K N 2.327 122.710 120.400 -0.028 0.000 2.358 30 K HA 0.458 4.778 4.320 0.000 0.000 0.260 30 K C -1.119 175.463 176.600 -0.030 0.000 0.956 30 K CA -0.618 55.653 56.287 -0.027 0.000 0.834 30 K CB 1.807 34.293 32.500 -0.024 0.000 1.102 30 K HN 0.366 nan 8.250 nan 0.000 0.431 31 V N 6.826 126.721 119.914 -0.032 0.000 2.521 31 V HA 0.039 4.159 4.120 0.000 0.000 0.286 31 V C 1.323 177.399 176.094 -0.030 0.000 1.034 31 V CA 0.267 62.547 62.300 -0.034 0.000 1.045 31 V CB 0.620 32.418 31.823 -0.041 0.000 0.974 31 V HN 0.828 nan 8.190 nan 0.000 0.480 32 I N 2.162 122.718 120.570 -0.022 0.000 2.899 32 I HA 0.130 4.300 4.170 0.000 0.000 0.257 32 I C 0.893 177.006 176.117 -0.007 0.000 1.115 32 I CA 0.716 62.007 61.300 -0.015 0.000 1.451 32 I CB 0.494 38.488 38.000 -0.009 0.000 1.251 32 I HN 0.616 nan 8.210 nan 0.000 0.456 33 S N -0.500 115.201 115.700 0.002 0.000 2.651 33 S HA 0.581 5.051 4.470 0.000 0.000 0.279 33 S C -0.885 173.728 174.600 0.021 0.000 1.148 33 S CA -0.526 57.685 58.200 0.019 0.000 0.837 33 S CB 3.024 66.249 63.200 0.041 0.000 1.138 33 S HN -0.144 nan 8.310 nan 0.000 0.478 34 V N 1.980 121.917 119.914 0.038 0.000 2.444 34 V HA 0.351 4.471 4.120 0.000 0.000 0.294 34 V C -0.396 175.783 176.094 0.142 0.000 1.022 34 V CA -0.695 61.636 62.300 0.051 0.000 0.850 34 V CB 1.113 32.894 31.823 -0.069 0.000 0.992 34 V HN 0.953 nan 8.190 nan 0.000 0.426 35 H N 3.534 122.643 119.070 0.066 0.000 3.034 35 H HA 0.388 4.944 4.556 0.000 0.000 0.324 35 H C 1.320 176.717 175.328 0.114 0.000 1.015 35 H CA 1.959 58.056 56.048 0.082 0.000 1.429 35 H CB 0.707 30.512 29.762 0.071 0.000 1.429 35 H HN 1.059 nan 8.280 nan 0.000 0.585 36 G N 3.121 111.767 108.800 -0.256 0.000 2.189 36 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 36 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 36 G C -0.106 174.814 174.900 0.033 0.000 0.975 36 G CA 0.514 45.543 45.100 -0.118 0.000 0.644 36 G HN 0.724 nan 8.290 nan 0.000 0.537 37 Y N 1.133 121.407 120.300 -0.044 0.000 2.310 37 Y HA 0.630 5.180 4.550 0.000 0.000 0.326 37 Y C 0.210 176.099 175.900 -0.019 0.000 1.151 37 Y CA -0.265 57.827 58.100 -0.013 0.000 1.195 37 Y CB 1.947 40.413 38.460 0.011 0.000 1.210 37 Y HN 0.298 nan 8.280 nan 0.000 0.483 38 S N 3.936 119.231 115.700 -0.675 0.000 2.668 38 S HA 0.609 5.079 4.470 0.000 0.000 0.277 38 S C -0.156 173.972 174.600 -0.786 0.000 1.170 38 S CA -0.141 57.777 58.200 -0.469 0.000 0.994 38 S CB 0.317 63.363 63.200 -0.257 0.000 1.051 38 S HN 1.142 nan 8.310 nan 0.000 0.484 39 G N 1.827 110.348 108.800 -0.465 0.000 2.783 39 G HA2 0.616 4.576 3.960 0.000 0.000 0.182 39 G HA3 0.616 4.576 3.960 0.000 0.000 0.182 39 G C -0.110 174.724 174.900 -0.111 0.000 1.516 39 G CA -0.071 44.883 45.100 -0.242 0.000 1.079 39 G HN 0.799 nan 8.290 nan 0.000 0.573 40 T N -1.456 113.092 114.554 -0.010 0.000 2.843 40 T HA 0.419 4.769 4.350 0.000 0.000 0.302 40 T C -0.755 173.959 174.700 0.024 0.000 1.232 40 T CA -0.674 61.423 62.100 -0.005 0.000 1.009 40 T CB 1.473 70.338 68.868 -0.006 0.000 1.254 40 T HN 0.490 nan 8.240 nan 0.000 0.504 41 K N 2.225 122.635 120.400 0.016 0.000 2.511 41 K HA -0.029 4.291 4.320 0.000 0.000 0.280 41 K C 0.399 177.021 176.600 0.036 0.000 1.008 41 K CA 0.668 56.970 56.287 0.026 0.000 1.050 41 K CB 0.009 32.518 32.500 0.015 0.000 0.889 41 K HN 0.679 nan 8.250 nan 0.000 0.484 42 N N 0.897 119.630 118.700 0.055 0.000 2.961 42 N HA -0.237 4.503 4.740 0.000 0.000 0.223 42 N C -0.252 175.313 175.510 0.091 0.000 0.866 42 N CA 1.178 54.271 53.050 0.071 0.000 1.030 42 N CB -0.900 37.608 38.487 0.036 0.000 1.037 42 N HN 0.715 nan 8.380 nan 0.000 0.608 43 R N 1.769 122.320 120.500 0.085 0.000 2.442 43 R HA 0.078 4.418 4.340 0.000 0.000 0.291 43 R C -0.549 175.887 176.300 0.227 0.000 1.069 43 R CA -0.146 56.008 56.100 0.091 0.000 1.022 43 R CB 0.319 30.677 30.300 0.097 0.000 0.976 43 R HN 0.056 nan 8.270 nan 0.000 0.443 44 H N 5.394 124.497 119.070 0.055 0.000 2.767 44 H HA 0.146 4.702 4.556 0.000 0.000 0.316 44 H C -1.895 173.457 175.328 0.039 0.000 1.059 44 H CA -2.403 53.668 56.048 0.038 0.000 1.461 44 H CB 0.510 30.280 29.762 0.013 0.000 1.475 44 H HN 0.465 nan 8.280 nan 0.000 0.531 45 P HA -0.001 nan 4.420 nan 0.000 0.261 45 P C -0.242 176.929 177.300 -0.215 0.000 1.203 45 P CA -0.090 63.012 63.100 0.003 0.000 0.767 45 P CB 0.346 32.089 31.700 0.072 0.000 0.785 46 K N 2.240 122.380 120.400 -0.433 0.000 2.172 46 K HA 0.736 5.056 4.320 0.000 0.000 0.276 46 K C -0.553 175.827 176.600 -0.366 0.000 1.013 46 K CA -0.962 55.139 56.287 -0.311 0.000 0.913 46 K CB 1.376 33.775 32.500 -0.167 0.000 1.055 46 K HN 0.324 nan 8.250 nan 0.000 0.461 47 A N 2.314 125.021 122.820 -0.188 0.000 2.365 47 A HA 0.808 5.128 4.320 0.000 0.000 0.318 47 A C -0.434 177.107 177.584 -0.070 0.000 1.091 47 A CA -0.432 51.527 52.037 -0.131 0.000 0.763 47 A CB 1.796 20.736 19.000 -0.100 0.000 1.248 47 A HN 0.902 nan 8.150 nan 0.000 0.442 48 G N -0.325 108.450 108.800 -0.042 0.000 2.866 48 G HA2 0.542 4.502 3.960 0.000 0.000 0.289 48 G HA3 0.542 4.502 3.960 0.000 0.000 0.289 48 G C -1.037 173.860 174.900 -0.005 0.000 1.396 48 G CA -0.876 44.214 45.100 -0.016 0.000 0.848 48 G HN 1.055 nan 8.290 nan 0.000 0.515 49 L N 0.882 122.106 121.223 0.001 0.000 2.584 49 L HA 0.385 4.725 4.340 0.000 0.000 0.272 49 L C 1.430 178.328 176.870 0.047 0.000 1.195 49 L CA 2.122 56.961 54.840 -0.001 0.000 0.920 49 L CB 0.296 42.358 42.059 0.005 0.000 1.173 49 L HN 1.564 nan 8.230 nan 0.000 0.489 50 G N 2.282 111.130 108.800 0.080 0.000 2.179 50 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 50 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 50 G C 0.019 175.074 174.900 0.259 0.000 0.990 50 G CA -0.008 45.207 45.100 0.191 0.000 0.646 50 G HN 0.617 nan 8.290 nan 0.000 0.517 51 D N 0.569 121.054 120.400 0.141 0.000 2.264 51 D HA 0.405 5.045 4.640 0.000 0.000 0.249 51 D C 0.235 176.587 176.300 0.088 0.000 1.070 51 D CA -0.021 54.059 54.000 0.134 0.000 0.912 51 D CB 1.429 42.265 40.800 0.060 0.000 1.193 51 D HN 0.265 nan 8.370 nan 0.000 0.427 52 K N 2.615 123.091 120.400 0.127 0.000 2.253 52 K HA 0.378 4.698 4.320 0.000 0.000 0.277 52 K C -0.258 176.360 176.600 0.030 0.000 1.053 52 K CA -0.450 55.837 56.287 -0.001 0.000 0.892 52 K CB 0.364 32.869 32.500 0.007 0.000 1.102 52 K HN 0.451 nan 8.250 nan 0.000 0.469 53 I N -0.087 120.465 120.570 -0.031 0.000 2.910 53 I HA 0.497 4.667 4.170 0.000 0.000 0.310 53 I C -0.595 175.512 176.117 -0.017 0.000 1.043 53 I CA -0.838 60.458 61.300 -0.007 0.000 1.053 53 I CB 2.296 40.277 38.000 -0.032 0.000 1.242 53 I HN 0.268 nan 8.210 nan 0.000 0.452 54 T N 3.881 118.437 114.554 0.004 0.000 2.795 54 T HA 0.627 4.977 4.350 0.000 0.000 0.282 54 T C -0.128 174.562 174.700 -0.016 0.000 0.980 54 T CA -0.503 61.596 62.100 -0.001 0.000 1.012 54 T CB 1.526 70.406 68.868 0.021 0.000 0.936 54 T HN 0.637 nan 8.240 nan 0.000 0.457 55 V N 0.099 119.999 119.914 -0.024 0.000 3.130 55 V HA 0.973 5.093 4.120 0.000 0.000 0.310 55 V C -0.361 175.719 176.094 -0.024 0.000 1.158 55 V CA -1.238 61.045 62.300 -0.028 0.000 1.029 55 V CB 1.998 33.797 31.823 -0.039 0.000 1.057 55 V HN 0.920 nan 8.190 nan 0.000 0.436 56 S N 0.486 116.172 115.700 -0.023 0.000 2.513 56 S HA 0.781 5.251 4.470 0.000 0.000 0.299 56 S C -0.658 173.929 174.600 -0.022 0.000 1.087 56 S CA -0.740 57.447 58.200 -0.020 0.000 1.012 56 S CB 1.617 64.807 63.200 -0.017 0.000 1.044 56 S HN 1.165 nan 8.310 nan 0.000 0.485 57 V N 3.993 123.895 119.914 -0.021 0.000 2.389 57 V HA 0.211 4.331 4.120 0.000 0.000 0.264 57 V C 1.121 177.204 176.094 -0.018 0.000 1.049 57 V CA -0.132 62.156 62.300 -0.021 0.000 0.932 57 V CB 0.096 31.907 31.823 -0.020 0.000 1.011 57 V HN 1.135 nan 8.190 nan 0.000 0.475 58 T N 3.788 118.331 114.554 -0.018 0.000 2.814 58 T HA 0.072 4.422 4.350 0.000 0.000 0.254 58 T C 0.676 175.368 174.700 -0.014 0.000 1.037 58 T CA 0.883 62.974 62.100 -0.015 0.000 1.143 58 T CB 0.107 68.965 68.868 -0.016 0.000 0.866 58 T HN 0.513 nan 8.240 nan 0.000 0.431 59 K N 0.348 120.739 120.400 -0.014 0.000 2.259 59 K HA 0.624 4.944 4.320 0.000 0.000 0.252 59 K C -0.093 176.499 176.600 -0.014 0.000 0.936 59 K CA -0.595 55.685 56.287 -0.013 0.000 0.810 59 K CB 2.347 34.840 32.500 -0.012 0.000 1.143 59 K HN 0.382 nan 8.250 nan 0.000 0.427 60 G N 0.135 108.928 108.800 -0.012 0.000 2.356 60 G HA2 -0.019 3.941 3.960 0.000 0.000 0.266 60 G HA3 -0.019 3.941 3.960 0.000 0.000 0.266 60 G C -0.982 173.911 174.900 -0.011 0.000 1.312 60 G CA -0.759 44.334 45.100 -0.012 0.000 0.922 60 G HN 0.576 nan 8.290 nan 0.000 0.480 61 T N -0.210 114.338 114.554 -0.011 0.000 2.919 61 T HA 0.489 4.839 4.350 0.000 0.000 0.302 61 T C -1.285 173.410 174.700 -0.009 0.000 1.031 61 T CA -0.403 61.692 62.100 -0.009 0.000 1.127 61 T CB 1.620 70.482 68.868 -0.010 0.000 0.952 61 T HN 0.206 nan 8.240 nan 0.000 0.540 62 P HA -0.155 nan 4.420 nan 0.000 0.217 62 P C 1.571 178.866 177.300 -0.008 0.000 1.151 62 P CA 1.066 64.161 63.100 -0.008 0.000 0.849 62 P CB 0.128 31.825 31.700 -0.007 0.000 0.787 63 E N -1.662 118.533 120.200 -0.008 0.000 2.107 63 E HA -0.052 4.298 4.350 0.000 0.000 0.191 63 E C 1.868 178.462 176.600 -0.010 0.000 0.982 63 E CA 1.039 57.434 56.400 -0.009 0.000 0.809 63 E CB -0.485 29.210 29.700 -0.008 0.000 0.756 63 E HN 0.263 nan 8.360 nan 0.000 0.459 64 M N 0.235 119.828 119.600 -0.012 0.000 2.288 64 M HA 0.017 4.497 4.480 0.000 0.000 0.266 64 M C 1.091 177.382 176.300 -0.014 0.000 1.072 64 M CA 0.471 55.763 55.300 -0.014 0.000 1.132 64 M CB -0.504 32.087 32.600 -0.016 0.000 1.386 64 M HN -0.117 nan 8.290 nan 0.000 0.432 65 R N 0.694 121.186 120.500 -0.013 0.000 2.698 65 R HA -0.010 4.330 4.340 0.000 0.000 0.266 65 R C 0.631 176.924 176.300 -0.012 0.000 1.026 65 R CA 0.429 56.521 56.100 -0.012 0.000 1.102 65 R CB 0.402 30.695 30.300 -0.011 0.000 0.978 65 R HN 0.293 nan 8.270 nan 0.000 0.436 66 R N -0.108 120.385 120.500 -0.012 0.000 3.884 66 R HA -0.240 4.100 4.340 0.000 0.000 0.464 66 R C -0.401 175.892 176.300 -0.011 0.000 0.963 66 R CA 1.298 57.392 56.100 -0.011 0.000 1.408 66 R CB -0.981 29.313 30.300 -0.009 0.000 2.054 66 R HN 0.707 nan 8.270 nan 0.000 0.522 67 Q N 1.086 120.878 119.800 -0.013 0.000 2.352 67 Q HA 0.275 4.615 4.340 0.000 0.000 0.260 67 Q C -0.235 175.756 176.000 -0.014 0.000 0.976 67 Q CA 0.059 55.854 55.803 -0.013 0.000 0.881 67 Q CB 1.443 30.172 28.738 -0.014 0.000 1.235 67 Q HN -0.058 nan 8.270 nan 0.000 0.419 68 V N 5.660 125.567 119.914 -0.012 0.000 2.320 68 V HA 0.281 4.401 4.120 0.000 0.000 0.265 68 V C -0.110 175.975 176.094 -0.014 0.000 1.048 68 V CA -0.080 62.213 62.300 -0.012 0.000 0.865 68 V CB -0.013 31.806 31.823 -0.007 0.000 1.043 68 V HN 0.554 nan 8.190 nan 0.000 0.474 69 L N 3.472 124.683 121.223 -0.021 0.000 2.301 69 L HA 0.649 4.989 4.340 0.000 0.000 0.264 69 L C 0.121 176.970 176.870 -0.035 0.000 1.016 69 L CA -0.794 54.030 54.840 -0.027 0.000 0.821 69 L CB 2.195 44.234 42.059 -0.034 0.000 1.346 69 L HN 0.419 nan 8.230 nan 0.000 0.429 70 E N 0.299 120.472 120.200 -0.046 0.000 2.242 70 E HA 0.704 5.054 4.350 0.000 0.000 0.275 70 E C -0.884 175.659 176.600 -0.095 0.000 1.002 70 E CA -0.473 55.889 56.400 -0.063 0.000 0.841 70 E CB 2.030 31.687 29.700 -0.072 0.000 1.109 70 E HN 0.623 nan 8.360 nan 0.000 0.394 71 A N 1.919 124.668 122.820 -0.118 0.000 2.564 71 A HA 0.695 5.015 4.320 0.000 0.000 0.288 71 A C -1.423 176.025 177.584 -0.226 0.000 1.164 71 A CA -0.586 51.357 52.037 -0.156 0.000 0.712 71 A CB 1.673 20.603 19.000 -0.116 0.000 1.303 71 A HN 0.349 nan 8.150 nan 0.000 0.418 72 V N 0.713 120.460 119.914 -0.280 0.000 2.531 72 V HA 0.395 4.515 4.120 0.000 0.000 0.301 72 V C -0.532 175.424 176.094 -0.229 0.000 1.034 72 V CA -0.564 61.506 62.300 -0.383 0.000 0.865 72 V CB 1.804 33.184 31.823 -0.739 0.000 0.995 72 V HN 0.713 nan 8.190 nan 0.000 0.424 73 V N 6.221 126.044 119.914 -0.152 0.000 2.439 73 V HA 0.141 4.261 4.120 0.000 0.000 0.271 73 V C 0.881 176.905 176.094 -0.117 0.000 1.040 73 V CA 0.281 62.513 62.300 -0.114 0.000 1.002 73 V CB 1.000 32.778 31.823 -0.075 0.000 1.000 73 V HN 0.715 nan 8.190 nan 0.000 0.477 74 V N 5.058 124.875 119.914 -0.162 0.000 2.581 74 V HA 0.200 4.320 4.120 0.000 0.000 0.240 74 V C 1.014 176.870 176.094 -0.397 0.000 1.054 74 V CA 1.024 63.203 62.300 -0.201 0.000 1.076 74 V CB 0.114 31.837 31.823 -0.166 0.000 0.748 74 V HN 0.795 nan 8.190 nan 0.000 0.474 75 R N 0.600 120.832 120.500 -0.448 0.000 2.750 75 R HA 0.674 5.014 4.340 0.000 0.000 0.281 75 R C -1.086 174.985 176.300 -0.381 0.000 0.972 75 R CA -0.512 55.117 56.100 -0.785 0.000 0.912 75 R CB 2.018 31.947 30.300 -0.618 0.000 1.187 75 R HN 0.488 nan 8.270 nan 0.000 0.464 76 Q N 0.788 120.438 119.800 -0.250 0.000 2.391 76 Q HA 0.393 4.733 4.340 0.000 0.000 0.279 76 Q C -0.326 175.777 176.000 0.171 0.000 1.028 76 Q CA -0.993 54.812 55.803 0.004 0.000 0.836 76 Q CB 2.154 30.894 28.738 0.004 0.000 1.414 76 Q HN 0.437 nan 8.270 nan 0.000 0.397 77 R N 0.462 121.028 120.500 0.112 0.000 2.090 77 R HA 0.014 4.354 4.340 0.000 0.000 0.228 77 R C 0.188 176.546 176.300 0.096 0.000 1.110 77 R CA 0.850 57.018 56.100 0.113 0.000 0.973 77 R CB 0.051 30.392 30.300 0.067 0.000 0.869 77 R HN 0.453 nan 8.270 nan 0.000 0.440 78 K N 1.857 122.303 120.400 0.078 0.000 2.350 78 K HA 0.106 4.426 4.320 0.000 0.000 0.279 78 K C -2.475 174.172 176.600 0.079 0.000 1.027 78 K CA -1.993 54.331 56.287 0.061 0.000 0.969 78 K CB 0.766 33.292 32.500 0.043 0.000 0.954 78 K HN -0.233 nan 8.250 nan 0.000 0.474 79 P HA 0.054 nan 4.420 nan 0.000 0.268 79 P C -0.754 176.583 177.300 0.062 0.000 1.208 79 P CA 0.029 63.162 63.100 0.054 0.000 0.777 79 P CB 0.349 32.065 31.700 0.026 0.000 0.875 80 I N -1.363 119.249 120.570 0.070 0.000 2.740 80 I HA 0.663 4.833 4.170 0.000 0.000 0.303 80 I C -0.387 175.757 176.117 0.045 0.000 1.044 80 I CA -1.398 59.943 61.300 0.068 0.000 1.064 80 I CB 2.696 40.756 38.000 0.101 0.000 1.249 80 I HN 0.093 nan 8.210 nan 0.000 0.433 81 R N 4.081 124.604 120.500 0.038 0.000 2.295 81 R HA 0.503 4.843 4.340 0.000 0.000 0.324 81 R C -0.718 175.597 176.300 0.026 0.000 0.968 81 R CA -0.667 55.448 56.100 0.026 0.000 0.837 81 R CB 1.139 31.451 30.300 0.021 0.000 1.133 81 R HN 0.756 nan 8.270 nan 0.000 0.450 82 R N 4.138 124.650 120.500 0.020 0.000 2.500 82 R HA 0.179 4.519 4.340 0.000 0.000 0.275 82 R C -1.758 174.550 176.300 0.014 0.000 1.051 82 R CA -1.829 54.283 56.100 0.019 0.000 1.088 82 R CB 0.893 31.202 30.300 0.015 0.000 1.063 82 R HN 0.484 nan 8.270 nan 0.000 0.511 83 P HA -0.177 nan 4.420 nan 0.000 0.220 83 P C 0.306 177.610 177.300 0.006 0.000 1.144 83 P CA 1.275 64.381 63.100 0.009 0.000 0.800 83 P CB 0.096 31.801 31.700 0.009 0.000 0.772 84 D N -1.863 118.541 120.400 0.005 0.000 2.325 84 D HA 0.066 4.706 4.640 0.000 0.000 0.234 84 D C 1.444 177.745 176.300 0.002 0.000 1.122 84 D CA 0.441 54.442 54.000 0.003 0.000 0.850 84 D CB -0.764 40.037 40.800 0.001 0.000 0.921 84 D HN 0.214 nan 8.370 nan 0.000 0.513 85 G N 0.262 109.064 108.800 0.003 0.000 2.347 85 G HA2 -0.314 3.646 3.960 0.000 0.000 0.247 85 G HA3 -0.314 3.646 3.960 0.000 0.000 0.247 85 G C 0.617 175.518 174.900 0.001 0.000 1.037 85 G CA 0.477 45.579 45.100 0.003 0.000 0.622 85 G HN 0.492 nan 8.290 nan 0.000 0.521 86 T N 3.569 118.122 114.554 -0.002 0.000 2.946 86 T HA 0.445 4.795 4.350 0.000 0.000 0.311 86 T C 0.652 175.348 174.700 -0.007 0.000 1.063 86 T CA 0.116 62.212 62.100 -0.008 0.000 1.139 86 T CB 0.869 69.730 68.868 -0.012 0.000 0.994 86 T HN 0.369 nan 8.240 nan 0.000 0.547 87 R N 1.758 122.251 120.500 -0.013 0.000 2.428 87 R HA 0.601 4.941 4.340 0.000 0.000 0.294 87 R C -0.875 175.404 176.300 -0.034 0.000 1.000 87 R CA -0.669 55.424 56.100 -0.011 0.000 0.960 87 R CB 1.339 31.634 30.300 -0.008 0.000 1.076 87 R HN 0.396 nan 8.270 nan 0.000 0.475 88 V N 3.516 123.409 119.914 -0.034 0.000 2.483 88 V HA 0.386 4.506 4.120 0.000 0.000 0.297 88 V C -0.213 175.816 176.094 -0.109 0.000 1.027 88 V CA -0.842 61.394 62.300 -0.107 0.000 0.855 88 V CB 1.803 33.566 31.823 -0.099 0.000 0.995 88 V HN 0.723 nan 8.190 nan 0.000 0.424 89 K N 3.476 123.752 120.400 -0.207 0.000 2.385 89 K HA 0.820 5.140 4.320 0.000 0.000 0.248 89 K C -1.574 174.840 176.600 -0.309 0.000 0.955 89 K CA -0.714 55.509 56.287 -0.107 0.000 0.816 89 K CB 2.405 34.895 32.500 -0.016 0.000 1.250 89 K HN 0.272 nan 8.250 nan 0.000 0.434 90 F N 0.439 120.391 119.950 0.004 0.000 2.509 90 F HA 0.270 4.797 4.527 0.000 0.000 0.334 90 F C 1.784 177.585 175.800 0.001 0.000 1.060 90 F CA -0.885 57.117 58.000 0.003 0.000 0.997 90 F CB 1.296 40.298 39.000 0.003 0.000 1.271 90 F HN 0.755 nan 8.300 nan 0.000 0.488 91 E N 0.330 120.652 120.200 0.204 0.000 2.152 91 E HA -0.109 4.241 4.350 0.000 0.000 0.192 91 E C -0.328 176.330 176.600 0.097 0.000 0.983 91 E CA 1.087 57.553 56.400 0.109 0.000 0.818 91 E CB -0.007 29.743 29.700 0.083 0.000 0.758 91 E HN 0.761 nan 8.360 nan 0.000 0.467 92 D N -1.025 119.444 120.400 0.116 0.000 2.636 92 D HA 0.163 4.803 4.640 0.000 0.000 0.275 92 D C -0.659 175.662 176.300 0.035 0.000 1.130 92 D CA -0.747 53.288 54.000 0.059 0.000 1.031 92 D CB 0.176 40.996 40.800 0.032 0.000 1.451 92 D HN -0.202 nan 8.370 nan 0.000 0.505 93 N N -0.594 118.105 118.700 -0.001 0.000 2.424 93 N HA 0.629 5.369 4.740 0.000 0.000 0.271 93 N C -0.987 174.488 175.510 -0.059 0.000 0.985 93 N CA -0.419 52.610 53.050 -0.035 0.000 0.921 93 N CB 1.768 40.241 38.487 -0.022 0.000 1.149 93 N HN 0.621 nan 8.380 nan 0.000 0.492 94 A N 0.928 123.687 122.820 -0.102 0.000 2.539 94 A HA 0.912 5.232 4.320 0.000 0.000 0.296 94 A C -1.306 176.208 177.584 -0.118 0.000 1.073 94 A CA -0.659 51.318 52.037 -0.099 0.000 0.700 94 A CB 1.738 20.680 19.000 -0.097 0.000 1.296 94 A HN 0.650 nan 8.150 nan 0.000 0.405 95 A N 0.255 123.015 122.820 -0.100 0.000 2.498 95 A HA 0.774 5.094 4.320 0.000 0.000 0.298 95 A C -1.371 176.150 177.584 -0.104 0.000 1.075 95 A CA -0.511 51.459 52.037 -0.111 0.000 0.714 95 A CB 1.546 20.484 19.000 -0.103 0.000 1.299 95 A HN 1.429 nan 8.150 nan 0.000 0.407 96 V N 2.403 122.242 119.914 -0.125 0.000 2.448 96 V HA 0.333 4.453 4.120 0.000 0.000 0.295 96 V C -0.088 175.929 176.094 -0.128 0.000 1.025 96 V CA -0.326 61.906 62.300 -0.114 0.000 0.859 96 V CB 1.452 33.206 31.823 -0.115 0.000 0.988 96 V HN 0.743 nan 8.190 nan 0.000 0.431 97 I N 4.861 125.372 120.570 -0.098 0.000 2.618 97 I HA 0.216 4.386 4.170 0.000 0.000 0.284 97 I C -0.020 176.035 176.117 -0.103 0.000 1.146 97 I CA 0.450 61.694 61.300 -0.094 0.000 1.425 97 I CB 0.887 38.847 38.000 -0.066 0.000 1.383 97 I HN 0.280 nan 8.210 nan 0.000 0.562 98 V N 5.297 125.142 119.914 -0.116 0.000 3.001 98 V HA 0.316 4.436 4.120 0.000 0.000 0.314 98 V C -0.511 175.533 176.094 -0.083 0.000 1.099 98 V CA -0.566 61.664 62.300 -0.117 0.000 0.989 98 V CB 2.439 34.145 31.823 -0.195 0.000 1.040 98 V HN 0.927 nan 8.190 nan 0.000 0.434 99 D N 0.803 121.165 120.400 -0.062 0.000 2.539 99 D HA 0.180 4.820 4.640 0.000 0.000 0.280 99 D C 0.950 177.227 176.300 -0.038 0.000 1.208 99 D CA -0.241 53.733 54.000 -0.042 0.000 1.088 99 D CB 0.439 41.222 40.800 -0.028 0.000 1.149 99 D HN 0.549 nan 8.370 nan 0.000 0.596 100 E N -1.087 119.099 120.200 -0.024 0.000 2.110 100 E HA -0.168 4.182 4.350 0.000 0.000 0.193 100 E C 0.645 177.239 176.600 -0.010 0.000 0.988 100 E CA 0.832 57.222 56.400 -0.016 0.000 0.804 100 E CB -0.003 29.694 29.700 -0.006 0.000 0.745 100 E HN 0.314 nan 8.360 nan 0.000 0.458 101 N N 0.667 119.365 118.700 -0.004 0.000 2.268 101 N HA -0.004 4.736 4.740 0.000 0.000 0.204 101 N C -0.639 174.884 175.510 0.022 0.000 1.124 101 N CA 0.313 53.368 53.050 0.009 0.000 0.838 101 N CB 0.659 39.151 38.487 0.009 0.000 0.994 101 N HN 0.205 nan 8.380 nan 0.000 0.489 102 E N 0.169 120.375 120.200 0.010 0.000 3.070 102 E HA -0.143 4.207 4.350 0.000 0.000 0.285 102 E C -1.122 175.486 176.600 0.014 0.000 0.972 102 E CA 0.575 56.989 56.400 0.023 0.000 0.915 102 E CB -0.801 28.987 29.700 0.147 0.000 1.466 102 E HN 0.358 nan 8.360 nan 0.000 0.432 103 D N 1.189 121.587 120.400 -0.004 0.000 2.177 103 D HA 0.185 4.825 4.640 0.000 0.000 0.247 103 D C -2.129 174.152 176.300 -0.031 0.000 1.063 103 D CA -1.547 52.450 54.000 -0.006 0.000 0.867 103 D CB 1.013 41.812 40.800 -0.002 0.000 1.168 103 D HN -0.068 nan 8.370 nan 0.000 0.445 104 P HA 0.016 nan 4.420 nan 0.000 0.265 104 P C 0.646 177.924 177.300 -0.037 0.000 1.193 104 P CA -0.099 62.973 63.100 -0.047 0.000 0.765 104 P CB 1.346 33.023 31.700 -0.039 0.000 0.823 105 R N 2.503 122.978 120.500 -0.043 0.000 2.092 105 R HA -0.021 4.319 4.340 0.000 0.000 0.231 105 R C 1.310 177.594 176.300 -0.027 0.000 1.119 105 R CA 1.406 57.486 56.100 -0.034 0.000 0.970 105 R CB -0.387 29.891 30.300 -0.037 0.000 0.864 105 R HN 0.655 nan 8.270 nan 0.000 0.440 106 G N -1.769 107.014 108.800 -0.028 0.000 2.532 106 G HA2 0.199 4.159 3.960 0.000 0.000 0.291 106 G HA3 0.199 4.159 3.960 0.000 0.000 0.291 106 G C 0.294 175.183 174.900 -0.018 0.000 1.349 106 G CA -0.046 45.041 45.100 -0.022 0.000 1.038 106 G HN 0.206 nan 8.290 nan 0.000 0.518 107 T N -0.762 113.783 114.554 -0.014 0.000 3.056 107 T HA 0.222 4.572 4.350 0.000 0.000 0.241 107 T C 0.561 175.255 174.700 -0.009 0.000 1.006 107 T CA 0.404 62.498 62.100 -0.010 0.000 1.115 107 T CB 0.178 69.041 68.868 -0.008 0.000 0.939 107 T HN 0.466 nan 8.240 nan 0.000 0.462 108 E N 0.991 121.185 120.200 -0.010 0.000 2.183 108 E HA 0.581 4.931 4.350 0.000 0.000 0.271 108 E C -1.209 175.384 176.600 -0.012 0.000 0.919 108 E CA -0.496 55.898 56.400 -0.008 0.000 0.781 108 E CB 1.935 31.632 29.700 -0.006 0.000 1.140 108 E HN 0.214 nan 8.360 nan 0.000 0.402 109 L N 2.827 124.044 121.223 -0.010 0.000 2.307 109 L HA 0.442 4.782 4.340 0.000 0.000 0.284 109 L C -0.133 176.732 176.870 -0.009 0.000 1.023 109 L CA -0.819 54.013 54.840 -0.014 0.000 0.810 109 L CB 1.128 43.178 42.059 -0.015 0.000 1.231 109 L HN 0.325 nan 8.230 nan 0.000 0.423 110 K N 2.014 122.406 120.400 -0.012 0.000 2.172 110 K HA 0.641 4.961 4.320 0.000 0.000 0.276 110 K C 0.378 176.977 176.600 -0.002 0.000 1.013 110 K CA -0.198 56.085 56.287 -0.006 0.000 0.913 110 K CB 1.620 34.115 32.500 -0.008 0.000 1.055 110 K HN 0.811 nan 8.250 nan 0.000 0.461 111 G N 3.158 111.964 108.800 0.011 0.000 2.855 111 G HA2 -0.192 3.768 3.960 0.000 0.000 0.352 111 G HA3 -0.192 3.768 3.960 0.000 0.000 0.352 111 G C -2.560 172.361 174.900 0.036 0.000 1.415 111 G CA -1.067 44.049 45.100 0.026 0.000 0.871 111 G HN 0.469 nan 8.290 nan 0.000 0.543 112 P HA 0.620 nan 4.420 nan 0.000 0.274 112 P C 0.026 177.371 177.300 0.076 0.000 1.256 112 P CA -0.239 62.926 63.100 0.108 0.000 0.795 112 P CB 0.898 32.713 31.700 0.191 0.000 1.038 113 I N -0.876 119.752 120.570 0.097 0.000 2.969 113 I HA 0.460 4.630 4.170 0.000 0.000 0.307 113 I C -0.090 176.111 176.117 0.140 0.000 1.149 113 I CA -1.409 59.911 61.300 0.032 0.000 1.008 113 I CB 2.271 40.283 38.000 0.020 0.000 1.232 113 I HN 0.328 nan 8.210 nan 0.000 0.435 114 A N 3.083 125.963 122.820 0.099 0.000 2.331 114 A HA 0.392 4.712 4.320 0.000 0.000 0.283 114 A C 1.111 178.770 177.584 0.125 0.000 1.142 114 A CA -0.546 51.625 52.037 0.223 0.000 0.812 114 A CB 0.477 19.609 19.000 0.220 0.000 1.074 114 A HN 0.930 nan 8.150 nan 0.000 0.497 115 R N 1.144 121.714 120.500 0.116 0.000 2.200 115 R HA -0.173 4.167 4.340 0.000 0.000 0.234 115 R C 0.560 176.896 176.300 0.060 0.000 1.127 115 R CA 2.088 58.233 56.100 0.075 0.000 0.989 115 R CB -0.257 30.079 30.300 0.059 0.000 0.869 115 R HN 0.707 nan 8.270 nan 0.000 0.459 116 E N 0.817 121.058 120.200 0.068 0.000 2.208 116 E HA -0.048 4.302 4.350 0.000 0.000 0.193 116 E C 1.914 178.543 176.600 0.048 0.000 0.988 116 E CA 1.091 57.520 56.400 0.048 0.000 0.828 116 E CB 0.163 29.896 29.700 0.054 0.000 0.763 116 E HN 0.159 nan 8.360 nan 0.000 0.478 117 V N 0.781 120.745 119.914 0.082 0.000 2.407 117 V HA -0.152 3.968 4.120 0.000 0.000 0.245 117 V C 2.224 178.412 176.094 0.157 0.000 1.041 117 V CA 1.555 63.945 62.300 0.150 0.000 1.040 117 V CB -0.722 31.177 31.823 0.127 0.000 0.671 117 V HN 0.321 nan 8.190 nan 0.000 0.455 118 A N -0.630 122.248 122.820 0.097 0.000 1.933 118 A HA -0.286 4.034 4.320 0.000 0.000 0.218 118 A C 2.270 179.882 177.584 0.046 0.000 1.175 118 A CA 2.038 54.121 52.037 0.078 0.000 0.628 118 A CB -0.495 18.539 19.000 0.057 0.000 0.814 118 A HN 0.536 nan 8.150 nan 0.000 0.444 119 Q N -0.627 119.183 119.800 0.016 0.000 2.123 119 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 119 Q C 2.327 178.280 176.000 -0.078 0.000 0.966 119 Q CA 1.390 57.182 55.803 -0.019 0.000 0.845 119 Q CB -0.106 28.622 28.738 -0.018 0.000 0.907 119 Q HN 0.725 nan 8.270 nan 0.000 0.439 120 R N -0.972 119.442 120.500 -0.143 0.000 2.062 120 R HA -0.014 4.326 4.340 0.000 0.000 0.226 120 R C -0.040 175.937 176.300 -0.538 0.000 1.125 120 R CA 0.697 56.562 56.100 -0.392 0.000 0.966 120 R CB 0.194 30.158 30.300 -0.560 0.000 0.861 120 R HN 0.039 nan 8.270 nan 0.000 0.433 121 F N -0.088 119.855 119.950 -0.011 0.000 2.307 121 F HA 0.345 4.872 4.527 -0.000 0.000 0.369 121 F C 1.189 176.981 175.800 -0.012 0.000 1.076 121 F CA -0.696 57.295 58.000 -0.016 0.000 1.149 121 F CB 1.631 40.617 39.000 -0.024 0.000 1.410 121 F HN 0.094 nan 8.300 nan 0.000 0.481 122 G N 0.843 109.704 108.800 0.101 0.000 2.440 122 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 122 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 122 G C 1.692 176.630 174.900 0.064 0.000 1.154 122 G CA 1.145 46.282 45.100 0.062 0.000 0.767 122 G HN 0.581 nan 8.290 nan 0.000 0.552 123 S N -0.072 115.671 115.700 0.072 0.000 2.515 123 S HA 0.062 4.532 4.470 0.000 0.000 0.231 123 S C 1.996 176.621 174.600 0.041 0.000 0.987 123 S CA 0.941 59.170 58.200 0.047 0.000 0.936 123 S CB 0.236 63.459 63.200 0.039 0.000 0.766 123 S HN 0.103 nan 8.310 nan 0.000 0.528 124 V N 1.352 121.304 119.914 0.063 0.000 2.878 124 V HA 0.164 4.284 4.120 0.000 0.000 0.250 124 V C 2.898 179.016 176.094 0.039 0.000 1.075 124 V CA 1.104 63.426 62.300 0.037 0.000 1.096 124 V CB -0.957 30.887 31.823 0.036 0.000 0.724 124 V HN 0.611 nan 8.190 nan 0.000 0.467 125 A N 0.895 123.748 122.820 0.055 0.000 1.872 125 A HA -0.102 4.218 4.320 0.000 0.000 0.214 125 A C 2.037 179.639 177.584 0.030 0.000 1.187 125 A CA 1.518 53.582 52.037 0.044 0.000 0.614 125 A CB -0.583 18.445 19.000 0.046 0.000 0.826 125 A HN 0.632 nan 8.150 nan 0.000 0.442 126 S N -1.150 114.566 115.700 0.027 0.000 3.122 126 S HA 0.587 5.057 4.470 0.000 0.000 0.249 126 S C 0.490 175.099 174.600 0.014 0.000 1.334 126 S CA 0.366 58.577 58.200 0.019 0.000 1.251 126 S CB 0.034 63.244 63.200 0.018 0.000 1.034 126 S HN 1.194 nan 8.310 nan 0.000 0.478 127 A N -0.219 122.609 122.820 0.013 0.000 2.679 127 A HA 0.688 5.008 4.320 0.000 0.000 0.168 127 A C 0.691 178.280 177.584 0.007 0.000 1.561 127 A CA 0.183 52.224 52.037 0.007 0.000 1.139 127 A CB -0.441 18.560 19.000 0.002 0.000 1.395 127 A HN 0.947 nan 8.150 nan 0.000 0.483 128 A N 0.789 123.617 122.820 0.013 0.000 2.409 128 A HA 0.528 4.848 4.320 0.000 0.000 0.267 128 A C 1.170 178.764 177.584 0.017 0.000 1.127 128 A CA 0.745 52.791 52.037 0.015 0.000 0.795 128 A CB -0.004 19.010 19.000 0.023 0.000 1.061 128 A HN 0.327 nan 8.150 nan 0.000 0.502 129 T N 2.445 117.008 114.554 0.016 0.000 2.809 129 T HA 0.078 4.428 4.350 0.000 0.000 0.260 129 T C 0.654 175.368 174.700 0.023 0.000 1.039 129 T CA 1.245 63.356 62.100 0.017 0.000 1.141 129 T CB -0.184 68.692 68.868 0.015 0.000 0.869 129 T HN 0.641 nan 8.240 nan 0.000 0.437 130 M N 0.713 120.332 119.600 0.031 0.000 2.321 130 M HA 0.522 5.002 4.480 0.000 0.000 0.315 130 M C -1.398 174.935 176.300 0.056 0.000 1.052 130 M CA -0.383 54.942 55.300 0.042 0.000 0.936 130 M CB 2.901 35.529 32.600 0.048 0.000 1.639 130 M HN 0.003 nan 8.290 nan 0.000 0.433 131 I N 3.334 123.937 120.570 0.056 0.000 2.439 131 I HA 0.464 4.634 4.170 0.000 0.000 0.283 131 I C -0.700 175.460 176.117 0.072 0.000 1.023 131 I CA -0.677 60.664 61.300 0.069 0.000 1.100 131 I CB 1.529 39.560 38.000 0.052 0.000 1.238 131 I HN 0.408 nan 8.210 nan 0.000 0.445 132 V N 0.000 119.978 119.914 0.106 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.348 62.300 0.080 0.000 1.235 132 V CB 0.000 31.864 31.823 0.068 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556