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 2jab_1_C DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN AKDEYGLTPL YLATAHGHLE DATA SEQUENCE IVEVLLKNGA DVNAVDAIGF TPLHLAAFIG HLEIAEVLLK HGADVNAQDK DATA SEQUENCE FGKTAFDISI GNGNEDLAEI LQKLN 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.607 174.600 0.011 0.000 1.055 12 S CA 0.000 58.206 58.200 0.010 0.000 1.107 12 S CB 0.000 63.205 63.200 0.008 0.000 0.593 13 D N 2.097 122.503 120.400 0.010 0.000 2.144 13 D HA -0.066 4.574 4.640 0.000 0.000 0.199 13 D C 1.999 178.307 176.300 0.013 0.000 0.984 13 D CA 1.264 55.270 54.000 0.011 0.000 0.834 13 D CB -0.579 40.227 40.800 0.009 0.000 0.955 13 D HN 0.497 nan 8.370 nan 0.000 0.465 14 L N 0.554 121.784 121.223 0.012 0.000 2.141 14 L HA -0.006 4.334 4.340 0.000 0.000 0.209 14 L C 2.867 179.747 176.870 0.016 0.000 1.094 14 L CA 1.332 56.180 54.840 0.012 0.000 0.763 14 L CB -0.774 41.292 42.059 0.010 0.000 0.908 14 L HN 0.186 nan 8.230 nan 0.000 0.437 15 G N 0.038 108.848 108.800 0.017 0.000 2.418 15 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 15 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 15 G C 1.694 176.611 174.900 0.028 0.000 1.158 15 G CA 0.640 45.753 45.100 0.022 0.000 0.771 15 G HN 0.254 nan 8.290 nan 0.000 0.545 16 K N 0.502 120.917 120.400 0.026 0.000 2.032 16 K HA -0.118 4.202 4.320 0.000 0.000 0.209 16 K C 2.508 179.128 176.600 0.032 0.000 1.048 16 K CA 1.513 57.818 56.287 0.031 0.000 0.927 16 K CB -0.161 32.355 32.500 0.026 0.000 0.712 16 K HN 0.210 nan 8.250 nan 0.000 0.441 17 K N 0.371 120.786 120.400 0.024 0.000 2.097 17 K HA -0.160 4.160 4.320 0.000 0.000 0.206 17 K C 2.076 178.690 176.600 0.024 0.000 1.049 17 K CA 1.117 57.417 56.287 0.022 0.000 0.933 17 K CB -0.168 32.341 32.500 0.015 0.000 0.717 17 K HN 0.088 nan 8.250 nan 0.000 0.442 18 L N 1.395 122.633 121.223 0.025 0.000 2.046 18 L HA -0.137 4.203 4.340 0.000 0.000 0.208 18 L C 1.835 178.730 176.870 0.042 0.000 1.077 18 L CA 1.504 56.361 54.840 0.028 0.000 0.747 18 L CB -0.340 41.735 42.059 0.027 0.000 0.896 18 L HN 0.114 nan 8.230 nan 0.000 0.432 19 L N -0.683 120.570 121.223 0.049 0.000 2.042 19 L HA -0.250 4.090 4.340 0.000 0.000 0.210 19 L C 2.506 179.418 176.870 0.070 0.000 1.076 19 L CA 1.644 56.524 54.840 0.067 0.000 0.749 19 L CB -0.586 41.515 42.059 0.071 0.000 0.893 19 L HN 0.330 nan 8.230 nan 0.000 0.432 20 E N -0.191 120.042 120.200 0.055 0.000 2.077 20 E HA -0.214 4.136 4.350 0.000 0.000 0.193 20 E C 2.294 178.918 176.600 0.039 0.000 0.989 20 E CA 1.199 57.628 56.400 0.049 0.000 0.800 20 E CB -0.174 29.548 29.700 0.036 0.000 0.746 20 E HN 0.504 nan 8.360 nan 0.000 0.452 21 A N 1.040 123.877 122.820 0.028 0.000 1.930 21 A HA -0.033 4.287 4.320 0.000 0.000 0.217 21 A C 2.315 179.908 177.584 0.014 0.000 1.175 21 A CA 1.444 53.485 52.037 0.007 0.000 0.627 21 A CB -0.509 18.490 19.000 -0.001 0.000 0.815 21 A HN 0.294 nan 8.150 nan 0.000 0.443 22 A N -0.009 122.844 122.820 0.056 0.000 1.898 22 A HA -0.147 4.173 4.320 0.000 0.000 0.216 22 A C 2.241 179.945 177.584 0.200 0.000 1.181 22 A CA 1.436 53.539 52.037 0.110 0.000 0.620 22 A CB -0.463 18.606 19.000 0.115 0.000 0.819 22 A HN 0.525 nan 8.150 nan 0.000 0.442 23 R N -0.702 119.902 120.500 0.173 0.000 2.096 23 R HA -0.078 4.262 4.340 0.000 0.000 0.235 23 R C 2.050 178.411 176.300 0.102 0.000 1.127 23 R CA 1.294 57.532 56.100 0.230 0.000 0.968 23 R CB -0.328 30.067 30.300 0.159 0.000 0.861 23 R HN 0.492 nan 8.270 nan 0.000 0.440 24 A N -0.210 122.627 122.820 0.028 0.000 2.275 24 A HA 0.261 4.581 4.320 0.000 0.000 0.212 24 A C 1.183 178.689 177.584 -0.131 0.000 1.201 24 A CA 0.554 52.562 52.037 -0.048 0.000 0.843 24 A CB 0.210 19.192 19.000 -0.031 0.000 0.873 24 A HN 0.422 nan 8.150 nan 0.000 0.492 25 G N -0.390 108.279 108.800 -0.218 0.000 2.221 25 G HA2 -0.218 3.742 3.960 0.000 0.000 0.265 25 G HA3 -0.218 3.742 3.960 0.000 0.000 0.265 25 G C -0.095 174.586 174.900 -0.365 0.000 1.041 25 G CA 0.159 44.849 45.100 -0.683 0.000 0.807 25 G HN 0.439 nan 8.290 nan 0.000 0.502 26 Q N 0.429 120.114 119.800 -0.191 0.000 2.681 26 Q HA 0.238 4.578 4.340 0.000 0.000 0.222 26 Q C 0.928 176.868 176.000 -0.100 0.000 1.258 26 Q CA -0.261 55.470 55.803 -0.120 0.000 1.014 26 Q CB 0.757 29.453 28.738 -0.070 0.000 1.384 26 Q HN 0.414 nan 8.270 nan 0.000 0.570 27 D N 1.299 121.630 120.400 -0.115 0.000 2.106 27 D HA -0.182 4.458 4.640 0.000 0.000 0.191 27 D C 0.894 177.165 176.300 -0.049 0.000 0.997 27 D CA 1.421 55.372 54.000 -0.082 0.000 0.834 27 D CB 0.378 41.133 40.800 -0.075 0.000 0.956 27 D HN 0.390 nan 8.370 nan 0.000 0.448 28 D N -0.204 120.170 120.400 -0.044 0.000 2.178 28 D HA -0.110 4.530 4.640 0.000 0.000 0.202 28 D C 1.962 178.248 176.300 -0.024 0.000 0.974 28 D CA 0.658 54.641 54.000 -0.029 0.000 0.841 28 D CB -0.106 40.679 40.800 -0.026 0.000 0.953 28 D HN 0.147 nan 8.370 nan 0.000 0.478 29 E N 0.484 120.667 120.200 -0.028 0.000 2.072 29 E HA -0.104 4.246 4.350 0.000 0.000 0.191 29 E C 2.088 178.679 176.600 -0.014 0.000 0.985 29 E CA 0.462 56.850 56.400 -0.019 0.000 0.801 29 E CB -0.177 29.511 29.700 -0.021 0.000 0.750 29 E HN -0.006 nan 8.360 nan 0.000 0.452 30 V N 0.821 120.724 119.914 -0.019 0.000 2.332 30 V HA -0.308 3.812 4.120 0.000 0.000 0.248 30 V C 2.373 178.462 176.094 -0.008 0.000 1.055 30 V CA 2.313 64.606 62.300 -0.010 0.000 1.038 30 V CB -0.487 31.328 31.823 -0.013 0.000 0.651 30 V HN 0.254 nan 8.190 nan 0.000 0.450 31 R N -0.439 120.055 120.500 -0.011 0.000 2.091 31 R HA -0.117 4.224 4.340 0.000 0.000 0.238 31 R C 2.262 178.560 176.300 -0.004 0.000 1.136 31 R CA 1.773 57.868 56.100 -0.007 0.000 0.959 31 R CB -0.445 29.849 30.300 -0.009 0.000 0.856 31 R HN 0.447 nan 8.270 nan 0.000 0.437 32 I N 0.793 121.359 120.570 -0.005 0.000 2.226 32 I HA -0.300 3.870 4.170 0.000 0.000 0.245 32 I C 2.163 178.280 176.117 -0.000 0.000 1.100 32 I CA 1.343 62.641 61.300 -0.003 0.000 1.374 32 I CB -0.235 37.763 38.000 -0.004 0.000 1.057 32 I HN 0.147 nan 8.210 nan 0.000 0.413 33 L N -0.542 120.681 121.223 0.000 0.000 2.056 33 L HA -0.214 4.126 4.340 0.000 0.000 0.207 33 L C 2.688 179.561 176.870 0.005 0.000 1.078 33 L CA 0.957 55.799 54.840 0.003 0.000 0.749 33 L CB -0.493 41.570 42.059 0.006 0.000 0.901 33 L HN 0.248 nan 8.230 nan 0.000 0.433 34 M N -0.253 119.349 119.600 0.004 0.000 2.080 34 M HA -0.202 4.278 4.480 0.000 0.000 0.260 34 M C 2.604 178.906 176.300 0.005 0.000 1.068 34 M CA 2.089 57.391 55.300 0.004 0.000 1.109 34 M CB -1.351 31.250 32.600 0.003 0.000 1.342 34 M HN 0.322 nan 8.290 nan 0.000 0.405 35 A N 0.240 123.062 122.820 0.003 0.000 1.972 35 A HA -0.141 4.179 4.320 0.000 0.000 0.219 35 A C 1.849 179.436 177.584 0.004 0.000 1.169 35 A CA 1.486 53.525 52.037 0.004 0.000 0.635 35 A CB -0.665 18.336 19.000 0.002 0.000 0.810 35 A HN 0.570 nan 8.150 nan 0.000 0.446 36 N N -0.803 117.899 118.700 0.004 0.000 2.314 36 N HA 0.151 4.892 4.740 0.000 0.000 0.200 36 N C 0.897 176.411 175.510 0.006 0.000 1.135 36 N CA 0.844 53.897 53.050 0.004 0.000 0.835 36 N CB 0.426 38.916 38.487 0.004 0.000 0.989 36 N HN 0.603 nan 8.380 nan 0.000 0.478 37 G N 0.865 109.669 108.800 0.006 0.000 2.160 37 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 37 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 37 G C 0.312 175.217 174.900 0.008 0.000 1.022 37 G CA 0.179 45.284 45.100 0.007 0.000 0.741 37 G HN 0.537 nan 8.290 nan 0.000 0.508 38 A N -0.057 122.768 122.820 0.009 0.000 2.531 38 A HA 0.418 4.738 4.320 0.000 0.000 0.236 38 A C 0.752 178.343 177.584 0.012 0.000 1.062 38 A CA 0.754 52.798 52.037 0.011 0.000 0.760 38 A CB 0.280 19.287 19.000 0.012 0.000 0.995 38 A HN 0.765 nan 8.150 nan 0.000 0.501 39 D N 2.434 122.842 120.400 0.013 0.000 2.356 39 D HA 0.019 4.659 4.640 0.000 0.000 0.272 39 D C 1.030 177.340 176.300 0.018 0.000 1.337 39 D CA 0.377 54.386 54.000 0.015 0.000 0.970 39 D CB 0.598 41.406 40.800 0.014 0.000 1.092 39 D HN 0.211 nan 8.370 nan 0.000 0.516 40 V N 4.454 124.378 119.914 0.017 0.000 2.720 40 V HA -0.165 3.955 4.120 0.000 0.000 0.256 40 V C 0.891 177.000 176.094 0.024 0.000 1.082 40 V CA 1.421 63.732 62.300 0.018 0.000 1.101 40 V CB -0.292 31.538 31.823 0.013 0.000 0.693 40 V HN 0.529 nan 8.190 nan 0.000 0.479 41 N N 0.641 119.355 118.700 0.023 0.000 2.328 41 N HA 0.323 5.063 4.740 0.000 0.000 0.247 41 N C 0.244 175.769 175.510 0.024 0.000 1.165 41 N CA 0.565 53.630 53.050 0.026 0.000 0.873 41 N CB 0.606 39.107 38.487 0.023 0.000 1.125 41 N HN 0.463 nan 8.380 nan 0.000 0.513 42 A N 0.976 123.811 122.820 0.026 0.000 2.561 42 A HA 0.062 4.382 4.320 0.000 0.000 0.234 42 A C 0.512 178.114 177.584 0.029 0.000 1.055 42 A CA 0.506 52.558 52.037 0.025 0.000 0.756 42 A CB 0.451 19.468 19.000 0.028 0.000 0.986 42 A HN 0.124 nan 8.150 nan 0.000 0.505 43 K N 1.299 121.714 120.400 0.024 0.000 2.221 43 K HA 0.324 4.644 4.320 0.000 0.000 0.258 43 K C -0.797 175.825 176.600 0.036 0.000 0.944 43 K CA -0.727 55.574 56.287 0.024 0.000 0.823 43 K CB 1.435 33.939 32.500 0.007 0.000 1.113 43 K HN 0.897 nan 8.250 nan 0.000 0.431 44 D N 0.788 121.226 120.400 0.063 0.000 2.447 44 D HA -0.069 4.571 4.640 0.000 0.000 0.265 44 D C 0.949 177.288 176.300 0.066 0.000 1.250 44 D CA -0.276 53.781 54.000 0.094 0.000 1.046 44 D CB 0.458 41.361 40.800 0.170 0.000 1.095 44 D HN 0.611 nan 8.370 nan 0.000 0.555 45 E N -0.969 119.250 120.200 0.032 0.000 2.333 45 E HA -0.248 4.102 4.350 0.000 0.000 0.198 45 E C 0.873 177.356 176.600 -0.196 0.000 1.007 45 E CA 0.966 57.296 56.400 -0.117 0.000 0.845 45 E CB -0.620 28.949 29.700 -0.218 0.000 0.766 45 E HN 0.565 nan 8.360 nan 0.000 0.507 46 Y N 0.630 120.912 120.300 -0.030 0.000 2.490 46 Y HA 0.273 4.823 4.550 0.000 0.000 0.281 46 Y C 1.712 177.565 175.900 -0.079 0.000 1.174 46 Y CA 0.364 58.435 58.100 -0.048 0.000 1.295 46 Y CB 0.511 38.946 38.460 -0.041 0.000 1.062 46 Y HN 0.221 nan 8.280 nan 0.000 0.522 47 G N 0.601 109.429 108.800 0.046 0.000 2.153 47 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 47 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 47 G C -0.163 174.705 174.900 -0.054 0.000 0.994 47 G CA 0.211 45.303 45.100 -0.014 0.000 0.698 47 G HN 0.298 nan 8.290 nan 0.000 0.521 48 L N 0.427 121.632 121.223 -0.030 0.000 2.334 48 L HA 0.800 5.140 4.340 0.000 0.000 0.270 48 L C 0.981 177.850 176.870 -0.001 0.000 1.018 48 L CA -0.523 54.253 54.840 -0.107 0.000 0.811 48 L CB 1.937 43.913 42.059 -0.138 0.000 1.271 48 L HN 0.305 nan 8.230 nan 0.000 0.443 49 T N -2.931 111.639 114.554 0.027 0.000 2.952 49 T HA 0.409 4.759 4.350 0.000 0.000 0.286 49 T C -2.223 172.547 174.700 0.118 0.000 1.024 49 T CA -2.017 60.125 62.100 0.070 0.000 1.029 49 T CB 1.918 70.826 68.868 0.066 0.000 1.094 49 T HN 0.260 nan 8.240 nan 0.000 0.515 50 P HA -0.067 nan 4.420 nan 0.000 0.216 50 P C 1.682 179.049 177.300 0.111 0.000 1.150 50 P CA 0.315 63.474 63.100 0.100 0.000 0.837 50 P CB -0.040 31.701 31.700 0.069 0.000 0.786 51 L N -1.499 119.785 121.223 0.101 0.000 2.042 51 L HA -0.189 4.151 4.340 0.000 0.000 0.210 51 L C 2.365 179.314 176.870 0.132 0.000 1.076 51 L CA 1.816 56.713 54.840 0.094 0.000 0.749 51 L CB -1.503 40.601 42.059 0.075 0.000 0.893 51 L HN -0.068 nan 8.230 nan 0.000 0.432 52 Y N -0.706 119.615 120.300 0.037 0.000 2.200 52 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 52 Y C 2.193 178.102 175.900 0.014 0.000 1.137 52 Y CA 1.866 59.987 58.100 0.036 0.000 1.163 52 Y CB -0.154 38.328 38.460 0.036 0.000 0.988 52 Y HN 0.181 nan 8.280 nan 0.000 0.518 53 L N -0.362 120.989 121.223 0.214 0.000 2.056 53 L HA -0.176 4.164 4.340 0.000 0.000 0.207 53 L C 2.773 179.669 176.870 0.043 0.000 1.078 53 L CA 1.120 56.019 54.840 0.098 0.000 0.749 53 L CB -0.931 41.220 42.059 0.154 0.000 0.901 53 L HN 0.311 nan 8.230 nan 0.000 0.433 54 A N -0.514 122.370 122.820 0.107 0.000 1.930 54 A HA -0.180 4.140 4.320 0.000 0.000 0.217 54 A C 2.370 179.954 177.584 0.001 0.000 1.175 54 A CA 2.219 54.340 52.037 0.140 0.000 0.627 54 A CB -0.851 18.235 19.000 0.143 0.000 0.815 54 A HN 0.368 nan 8.150 nan 0.000 0.443 55 T N 0.337 114.864 114.554 -0.044 0.000 2.746 55 T HA -0.027 4.323 4.350 0.000 0.000 0.267 55 T C 2.229 176.869 174.700 -0.100 0.000 1.039 55 T CA 1.513 63.569 62.100 -0.074 0.000 1.142 55 T CB -0.466 68.359 68.868 -0.071 0.000 0.866 55 T HN 0.604 nan 8.240 nan 0.000 0.444 56 A N 1.289 123.963 122.820 -0.244 0.000 1.948 56 A HA -0.206 4.114 4.320 0.000 0.000 0.220 56 A C 1.950 179.382 177.584 -0.253 0.000 1.177 56 A CA 1.534 53.388 52.037 -0.305 0.000 0.636 56 A CB -0.679 18.036 19.000 -0.475 0.000 0.815 56 A HN 0.566 nan 8.150 nan 0.000 0.449 57 H N -1.494 117.450 119.070 -0.210 0.000 2.539 57 H HA 0.249 4.805 4.556 0.000 0.000 0.269 57 H C 1.614 176.643 175.328 -0.498 0.000 0.980 57 H CA 0.459 56.267 56.048 -0.400 0.000 1.152 57 H CB -0.088 29.192 29.762 -0.802 0.000 1.407 57 H HN 0.631 nan 8.280 nan 0.000 0.564 58 G N 1.622 110.202 108.800 -0.366 0.000 2.198 58 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 58 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 58 G C -0.337 174.360 174.900 -0.338 0.000 1.025 58 G CA -0.094 44.553 45.100 -0.756 0.000 0.769 58 G HN 0.454 nan 8.290 nan 0.000 0.507 59 H N -0.130 118.875 119.070 -0.108 0.000 3.118 59 H HA 0.290 4.846 4.556 0.000 0.000 0.266 59 H C 1.571 176.857 175.328 -0.069 0.000 1.465 59 H CA -0.082 55.930 56.048 -0.061 0.000 1.460 59 H CB 0.720 30.477 29.762 -0.008 0.000 1.661 59 H HN 0.288 nan 8.280 nan 0.000 0.516 60 L N 2.454 123.693 121.223 0.027 0.000 2.046 60 L HA -0.115 4.225 4.340 0.000 0.000 0.208 60 L C 1.935 178.813 176.870 0.013 0.000 1.077 60 L CA 1.734 56.572 54.840 -0.004 0.000 0.747 60 L CB -0.075 41.973 42.059 -0.017 0.000 0.896 60 L HN 0.445 nan 8.230 nan 0.000 0.432 61 E N -0.220 119.989 120.200 0.015 0.000 2.077 61 E HA -0.230 4.120 4.350 0.000 0.000 0.193 61 E C 2.303 178.903 176.600 0.000 0.000 0.989 61 E CA 1.830 58.231 56.400 0.002 0.000 0.800 61 E CB -0.233 29.461 29.700 -0.010 0.000 0.746 61 E HN 0.603 nan 8.360 nan 0.000 0.452 62 I N 0.731 121.307 120.570 0.009 0.000 2.252 62 I HA -0.232 3.938 4.170 0.000 0.000 0.245 62 I C 2.494 178.619 176.117 0.014 0.000 1.102 62 I CA 0.651 61.958 61.300 0.011 0.000 1.385 62 I CB -0.243 37.772 38.000 0.026 0.000 1.064 62 I HN -0.058 nan 8.210 nan 0.000 0.414 63 V N 0.931 120.858 119.914 0.021 0.000 2.332 63 V HA -0.303 3.817 4.120 0.000 0.000 0.248 63 V C 2.366 178.434 176.094 -0.044 0.000 1.055 63 V CA 2.015 64.312 62.300 -0.004 0.000 1.038 63 V CB -0.625 31.197 31.823 -0.002 0.000 0.651 63 V HN 0.451 nan 8.190 nan 0.000 0.450 64 E N -0.409 119.773 120.200 -0.031 0.000 2.051 64 E HA -0.175 4.175 4.350 0.000 0.000 0.192 64 E C 2.238 178.804 176.600 -0.057 0.000 0.991 64 E CA 1.517 57.893 56.400 -0.041 0.000 0.799 64 E CB -0.224 29.479 29.700 0.005 0.000 0.748 64 E HN 0.452 nan 8.360 nan 0.000 0.449 65 V N 1.522 121.417 119.914 -0.030 0.000 2.343 65 V HA -0.252 3.868 4.120 0.000 0.000 0.247 65 V C 2.311 178.382 176.094 -0.039 0.000 1.051 65 V CA 1.435 63.721 62.300 -0.024 0.000 1.036 65 V CB -0.456 31.360 31.823 -0.012 0.000 0.654 65 V HN 0.254 nan 8.190 nan 0.000 0.451 66 L N -0.763 120.435 121.223 -0.042 0.000 2.012 66 L HA -0.215 4.125 4.340 0.000 0.000 0.210 66 L C 2.438 179.255 176.870 -0.088 0.000 1.073 66 L CA 1.623 56.438 54.840 -0.042 0.000 0.748 66 L CB -0.607 41.441 42.059 -0.018 0.000 0.891 66 L HN 0.288 nan 8.230 nan 0.000 0.431 67 L N -0.383 120.731 121.223 -0.183 0.000 2.046 67 L HA -0.221 4.119 4.340 0.000 0.000 0.208 67 L C 2.572 179.262 176.870 -0.299 0.000 1.077 67 L CA 1.381 56.001 54.840 -0.367 0.000 0.747 67 L CB -0.461 41.111 42.059 -0.811 0.000 0.896 67 L HN 0.209 nan 8.230 nan 0.000 0.432 68 K N -0.151 120.139 120.400 -0.183 0.000 2.360 68 K HA -0.079 4.242 4.320 0.000 0.000 0.201 68 K C 0.918 177.529 176.600 0.018 0.000 1.046 68 K CA 0.727 57.018 56.287 0.007 0.000 0.945 68 K CB -0.084 32.439 32.500 0.038 0.000 0.750 68 K HN 0.377 nan 8.250 nan 0.000 0.464 69 N N -0.240 118.453 118.700 -0.012 0.000 2.238 69 N HA 0.046 4.786 4.740 0.000 0.000 0.222 69 N C 0.312 175.825 175.510 0.005 0.000 1.133 69 N CA 0.523 53.575 53.050 0.003 0.000 0.854 69 N CB 1.635 40.123 38.487 0.001 0.000 1.041 69 N HN 0.304 nan 8.380 nan 0.000 0.510 70 G N 0.557 109.359 108.800 0.004 0.000 2.144 70 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 70 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 70 G C 0.284 175.190 174.900 0.011 0.000 0.988 70 G CA -0.056 45.054 45.100 0.017 0.000 0.659 70 G HN 0.514 nan 8.290 nan 0.000 0.522 71 A N 0.079 122.894 122.820 -0.008 0.000 2.531 71 A HA 0.440 4.760 4.320 0.000 0.000 0.236 71 A C 0.493 178.087 177.584 0.016 0.000 1.062 71 A CA 0.840 52.879 52.037 0.002 0.000 0.760 71 A CB 0.311 19.306 19.000 -0.009 0.000 0.995 71 A HN 0.516 nan 8.150 nan 0.000 0.501 72 D N 2.105 122.523 120.400 0.031 0.000 2.393 72 D HA 0.211 4.851 4.640 0.000 0.000 0.232 72 D C 1.367 177.699 176.300 0.053 0.000 1.192 72 D CA 0.202 54.226 54.000 0.040 0.000 0.882 72 D CB 0.710 41.533 40.800 0.037 0.000 1.038 72 D HN 0.397 nan 8.370 nan 0.000 0.499 73 V N 2.140 122.088 119.914 0.056 0.000 2.867 73 V HA -0.118 4.002 4.120 0.000 0.000 0.260 73 V C 1.059 177.201 176.094 0.079 0.000 1.099 73 V CA 1.121 63.463 62.300 0.069 0.000 1.122 73 V CB -0.461 31.405 31.823 0.071 0.000 0.708 73 V HN 0.363 nan 8.190 nan 0.000 0.490 74 N N 1.198 119.939 118.700 0.069 0.000 2.280 74 N HA 0.344 5.084 4.740 0.000 0.000 0.192 74 N C 0.821 176.372 175.510 0.068 0.000 1.109 74 N CA 0.756 53.848 53.050 0.070 0.000 0.855 74 N CB 0.331 38.849 38.487 0.052 0.000 0.974 74 N HN 0.675 nan 8.380 nan 0.000 0.482 75 A N 1.053 123.914 122.820 0.067 0.000 2.498 75 A HA 0.366 4.686 4.320 0.000 0.000 0.239 75 A C 0.579 178.198 177.584 0.059 0.000 1.068 75 A CA -0.240 51.826 52.037 0.048 0.000 0.766 75 A CB 0.239 19.265 19.000 0.044 0.000 1.003 75 A HN 0.065 nan 8.150 nan 0.000 0.497 76 V N 0.498 120.417 119.914 0.008 0.000 2.864 76 V HA 0.722 4.842 4.120 0.000 0.000 0.314 76 V C -0.264 175.760 176.094 -0.116 0.000 1.073 76 V CA -0.671 61.629 62.300 -0.001 0.000 0.956 76 V CB 1.741 33.567 31.823 0.005 0.000 1.023 76 V HN 0.979 nan 8.190 nan 0.000 0.435 77 D N 3.069 123.375 120.400 -0.157 0.000 2.453 77 D HA 0.496 5.136 4.640 0.000 0.000 0.282 77 D C 1.195 177.408 176.300 -0.146 0.000 1.222 77 D CA 0.062 53.898 54.000 -0.272 0.000 1.079 77 D CB 0.793 41.351 40.800 -0.403 0.000 1.128 77 D HN 0.785 nan 8.370 nan 0.000 0.568 78 A N -0.738 121.997 122.820 -0.142 0.000 2.119 78 A HA 0.048 4.368 4.320 0.000 0.000 0.217 78 A C 2.010 179.531 177.584 -0.105 0.000 1.153 78 A CA 1.120 53.095 52.037 -0.104 0.000 0.692 78 A CB -1.058 17.895 19.000 -0.080 0.000 0.799 78 A HN 0.587 nan 8.150 nan 0.000 0.458 79 I N -5.505 114.986 120.570 -0.132 0.000 3.941 79 I HA 0.521 4.691 4.170 0.000 0.000 0.335 79 I C 1.033 177.102 176.117 -0.079 0.000 1.402 79 I CA 0.374 61.597 61.300 -0.127 0.000 1.112 79 I CB -0.019 37.852 38.000 -0.214 0.000 1.043 79 I HN 0.230 nan 8.210 nan 0.000 0.395 80 G N 1.240 110.006 108.800 -0.056 0.000 2.143 80 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 80 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 80 G C -0.147 174.757 174.900 0.008 0.000 0.991 80 G CA -0.297 44.783 45.100 -0.032 0.000 0.689 80 G HN 0.318 nan 8.290 nan 0.000 0.522 81 F N 2.747 122.577 119.950 -0.199 0.000 2.472 81 F HA 0.453 4.980 4.527 0.000 0.000 0.364 81 F C 1.673 177.519 175.800 0.077 0.000 1.090 81 F CA -0.295 57.602 58.000 -0.172 0.000 1.188 81 F CB 0.555 39.592 39.000 0.061 0.000 1.105 81 F HN 0.257 nan 8.300 nan 0.000 0.536 82 T N 2.294 117.038 114.554 0.317 0.000 2.788 82 T HA 0.250 4.600 4.350 0.000 0.000 0.287 82 T C -1.824 173.069 174.700 0.321 0.000 1.007 82 T CA -1.676 60.618 62.100 0.325 0.000 1.005 82 T CB 1.244 70.291 68.868 0.298 0.000 1.012 82 T HN 0.261 nan 8.240 nan 0.000 0.530 83 P HA -0.049 nan 4.420 nan 0.000 0.218 83 P C 1.590 178.938 177.300 0.080 0.000 1.148 83 P CA 0.325 63.521 63.100 0.160 0.000 0.822 83 P CB -0.055 31.723 31.700 0.129 0.000 0.784 84 L N -1.271 119.987 121.223 0.058 0.000 2.056 84 L HA -0.172 4.169 4.340 0.000 0.000 0.207 84 L C 2.144 178.947 176.870 -0.111 0.000 1.078 84 L CA 2.032 56.855 54.840 -0.028 0.000 0.749 84 L CB -1.283 40.736 42.059 -0.067 0.000 0.901 84 L HN 0.015 nan 8.230 nan 0.000 0.433 85 H N -1.548 117.408 119.070 -0.189 0.000 2.319 85 H HA -0.198 4.358 4.556 0.000 0.000 0.299 85 H C 1.947 177.017 175.328 -0.431 0.000 1.092 85 H CA 2.117 57.852 56.048 -0.521 0.000 1.302 85 H CB -0.239 28.874 29.762 -1.081 0.000 1.373 85 H HN 0.279 nan 8.280 nan 0.000 0.497 86 L N 0.388 121.601 121.223 -0.017 0.000 2.046 86 L HA -0.077 4.263 4.340 0.000 0.000 0.208 86 L C 2.341 179.273 176.870 0.103 0.000 1.077 86 L CA 1.715 56.631 54.840 0.126 0.000 0.747 86 L CB -0.854 41.196 42.059 -0.015 0.000 0.896 86 L HN 0.277 nan 8.230 nan 0.000 0.432 87 A N -0.705 122.145 122.820 0.051 0.000 1.930 87 A HA -0.067 4.253 4.320 0.000 0.000 0.217 87 A C 2.434 180.028 177.584 0.016 0.000 1.175 87 A CA 1.591 53.669 52.037 0.068 0.000 0.627 87 A CB -1.040 18.002 19.000 0.070 0.000 0.815 87 A HN 0.535 nan 8.150 nan 0.000 0.443 88 A N -1.185 121.629 122.820 -0.010 0.000 1.933 88 A HA -0.026 4.294 4.320 0.000 0.000 0.218 88 A C 2.040 179.616 177.584 -0.013 0.000 1.175 88 A CA 1.531 53.543 52.037 -0.041 0.000 0.628 88 A CB -0.673 18.273 19.000 -0.090 0.000 0.814 88 A HN 0.671 nan 8.150 nan 0.000 0.444 89 F N 0.621 120.530 119.950 -0.068 0.000 2.084 89 F HA -0.110 4.417 4.527 0.000 0.000 0.296 89 F C 1.931 177.691 175.800 -0.066 0.000 1.111 89 F CA 1.923 59.925 58.000 0.003 0.000 1.224 89 F CB -0.150 38.961 39.000 0.185 0.000 0.991 89 F HN 0.161 nan 8.300 nan 0.000 0.471 90 I N -0.131 120.441 120.570 0.003 0.000 2.439 90 I HA 0.018 4.188 4.170 0.000 0.000 0.251 90 I C 1.687 177.572 176.117 -0.386 0.000 1.139 90 I CA 1.071 62.221 61.300 -0.250 0.000 1.438 90 I CB -0.888 36.898 38.000 -0.356 0.000 1.085 90 I HN 0.422 nan 8.210 nan 0.000 0.427 91 G N 0.869 109.502 108.800 -0.278 0.000 2.164 91 G HA2 -0.195 3.765 3.960 0.000 0.000 0.212 91 G HA3 -0.195 3.765 3.960 0.000 0.000 0.212 91 G C -0.071 174.749 174.900 -0.133 0.000 1.031 91 G CA -0.586 44.395 45.100 -0.199 0.000 0.730 91 G HN 0.376 nan 8.290 nan 0.000 0.501 92 H N 0.196 119.254 119.070 -0.021 0.000 2.872 92 H HA 0.354 4.910 4.556 0.000 0.000 0.273 92 H C 1.446 176.769 175.328 -0.009 0.000 1.205 92 H CA -0.115 55.925 56.048 -0.014 0.000 1.342 92 H CB 1.222 30.976 29.762 -0.013 0.000 1.469 92 H HN 0.262 nan 8.280 nan 0.000 0.487 93 L N 3.263 124.548 121.223 0.103 0.000 2.027 93 L HA -0.093 4.247 4.340 0.000 0.000 0.206 93 L C 1.838 178.740 176.870 0.053 0.000 1.074 93 L CA 1.744 56.618 54.840 0.056 0.000 0.745 93 L CB -0.064 42.017 42.059 0.037 0.000 0.898 93 L HN 0.500 nan 8.230 nan 0.000 0.433 94 E N -0.383 119.848 120.200 0.052 0.000 2.106 94 E HA -0.202 4.148 4.350 0.000 0.000 0.192 94 E C 2.273 178.895 176.600 0.036 0.000 0.984 94 E CA 1.544 57.966 56.400 0.036 0.000 0.806 94 E CB -0.204 29.512 29.700 0.025 0.000 0.750 94 E HN 0.558 nan 8.360 nan 0.000 0.458 95 I N 1.215 121.807 120.570 0.037 0.000 2.226 95 I HA -0.266 3.904 4.170 0.000 0.000 0.245 95 I C 2.554 178.699 176.117 0.047 0.000 1.100 95 I CA 0.899 62.218 61.300 0.031 0.000 1.374 95 I CB -0.291 37.717 38.000 0.013 0.000 1.057 95 I HN 0.086 nan 8.210 nan 0.000 0.413 96 A N 0.459 123.312 122.820 0.055 0.000 1.908 96 A HA -0.242 4.078 4.320 0.000 0.000 0.218 96 A C 2.200 179.807 177.584 0.039 0.000 1.181 96 A CA 1.788 53.849 52.037 0.040 0.000 0.627 96 A CB -0.589 18.429 19.000 0.030 0.000 0.818 96 A HN 0.446 nan 8.150 nan 0.000 0.445 97 E N -0.911 119.313 120.200 0.040 0.000 2.077 97 E HA -0.127 4.223 4.350 0.000 0.000 0.193 97 E C 1.947 178.580 176.600 0.055 0.000 0.989 97 E CA 1.232 57.655 56.400 0.038 0.000 0.800 97 E CB -0.243 29.477 29.700 0.033 0.000 0.746 97 E HN 0.390 nan 8.360 nan 0.000 0.452 98 V N 0.910 120.867 119.914 0.071 0.000 2.591 98 V HA -0.151 3.969 4.120 0.000 0.000 0.249 98 V C 1.987 178.185 176.094 0.173 0.000 1.053 98 V CA 1.033 63.408 62.300 0.126 0.000 1.068 98 V CB -0.136 31.756 31.823 0.115 0.000 0.689 98 V HN 0.232 nan 8.190 nan 0.000 0.462 99 L N -0.572 120.712 121.223 0.103 0.000 2.012 99 L HA -0.226 4.114 4.340 0.000 0.000 0.210 99 L C 2.444 179.375 176.870 0.102 0.000 1.073 99 L CA 1.994 56.892 54.840 0.096 0.000 0.748 99 L CB -0.539 41.553 42.059 0.056 0.000 0.891 99 L HN 0.315 nan 8.230 nan 0.000 0.431 100 L N -0.577 120.685 121.223 0.065 0.000 2.046 100 L HA -0.237 4.103 4.340 0.000 0.000 0.208 100 L C 2.596 179.486 176.870 0.032 0.000 1.077 100 L CA 1.367 56.231 54.840 0.040 0.000 0.747 100 L CB -0.487 41.585 42.059 0.021 0.000 0.896 100 L HN 0.203 nan 8.230 nan 0.000 0.432 101 K N -0.981 119.439 120.400 0.034 0.000 2.209 101 K HA -0.127 4.194 4.320 0.000 0.000 0.204 101 K C 1.456 177.969 176.600 -0.145 0.000 1.048 101 K CA 0.873 57.130 56.287 -0.048 0.000 0.940 101 K CB -0.103 32.365 32.500 -0.053 0.000 0.729 101 K HN 0.444 nan 8.250 nan 0.000 0.451 102 H N -0.780 118.296 119.070 0.011 0.000 2.538 102 H HA 0.098 4.654 4.556 0.000 0.000 0.286 102 H C 0.837 176.174 175.328 0.014 0.000 1.035 102 H CA 0.687 56.743 56.048 0.013 0.000 1.169 102 H CB 0.743 30.515 29.762 0.017 0.000 1.417 102 H HN 0.459 nan 8.280 nan 0.000 0.567 103 G N 0.907 109.752 108.800 0.075 0.000 2.132 103 G HA2 -0.262 3.698 3.960 0.000 0.000 0.234 103 G HA3 -0.262 3.698 3.960 0.000 0.000 0.234 103 G C 0.551 175.483 174.900 0.052 0.000 0.989 103 G CA 0.068 45.199 45.100 0.050 0.000 0.676 103 G HN 0.633 nan 8.290 nan 0.000 0.522 104 A N 0.191 123.047 122.820 0.060 0.000 2.546 104 A HA 0.419 4.739 4.320 0.000 0.000 0.243 104 A C 0.600 178.199 177.584 0.024 0.000 1.063 104 A CA 0.845 52.910 52.037 0.045 0.000 0.757 104 A CB 0.291 19.315 19.000 0.040 0.000 0.991 104 A HN 0.588 nan 8.150 nan 0.000 0.503 105 D N 2.822 123.236 120.400 0.023 0.000 2.344 105 D HA 0.086 4.726 4.640 0.000 0.000 0.253 105 D C 1.034 177.327 176.300 -0.011 0.000 1.255 105 D CA 0.074 54.082 54.000 0.013 0.000 0.894 105 D CB 1.006 41.823 40.800 0.028 0.000 1.067 105 D HN 0.184 nan 8.370 nan 0.000 0.492 106 V N 4.690 124.593 119.914 -0.018 0.000 2.594 106 V HA -0.176 3.944 4.120 0.000 0.000 0.253 106 V C 1.131 177.199 176.094 -0.043 0.000 1.069 106 V CA 1.515 63.792 62.300 -0.038 0.000 1.082 106 V CB -0.265 31.540 31.823 -0.030 0.000 0.680 106 V HN 0.526 nan 8.190 nan 0.000 0.469 107 N N 0.341 119.030 118.700 -0.018 0.000 2.235 107 N HA 0.280 5.020 4.740 0.000 0.000 0.209 107 N C 0.346 175.876 175.510 0.034 0.000 1.122 107 N CA 0.619 53.670 53.050 0.002 0.000 0.845 107 N CB 0.416 38.904 38.487 0.001 0.000 1.004 107 N HN 0.481 nan 8.380 nan 0.000 0.499 108 A N 0.860 123.704 122.820 0.039 0.000 2.546 108 A HA 0.059 4.379 4.320 0.000 0.000 0.243 108 A C 0.398 178.110 177.584 0.214 0.000 1.063 108 A CA 0.289 52.396 52.037 0.117 0.000 0.757 108 A CB 0.255 19.349 19.000 0.156 0.000 0.991 108 A HN 0.239 nan 8.150 nan 0.000 0.503 109 Q N 1.147 121.061 119.800 0.189 0.000 2.256 109 Q HA 0.336 4.676 4.340 0.000 0.000 0.257 109 Q C -0.377 175.698 176.000 0.125 0.000 0.936 109 Q CA -0.863 55.060 55.803 0.200 0.000 0.903 109 Q CB 1.581 30.389 28.738 0.117 0.000 1.263 109 Q HN 0.909 nan 8.270 nan 0.000 0.440 110 D N 1.111 121.558 120.400 0.078 0.000 2.356 110 D HA -0.064 4.576 4.640 0.000 0.000 0.258 110 D C 0.755 177.030 176.300 -0.042 0.000 1.279 110 D CA -0.239 53.733 54.000 -0.047 0.000 1.016 110 D CB 0.561 41.378 40.800 0.029 0.000 1.107 110 D HN 0.470 nan 8.370 nan 0.000 0.544 111 K N -1.230 119.082 120.400 -0.147 0.000 2.211 111 K HA -0.129 4.191 4.320 0.000 0.000 0.204 111 K C 0.727 176.947 176.600 -0.634 0.000 1.047 111 K CA 1.037 57.062 56.287 -0.436 0.000 0.935 111 K CB -0.241 31.869 32.500 -0.651 0.000 0.728 111 K HN 0.401 nan 8.250 nan 0.000 0.452 112 F N -0.461 119.515 119.950 0.042 0.000 2.668 112 F HA 0.319 4.846 4.527 0.000 0.000 0.301 112 F C 1.127 176.966 175.800 0.065 0.000 1.106 112 F CA 0.108 58.136 58.000 0.048 0.000 1.289 112 F CB 1.168 40.196 39.000 0.046 0.000 1.006 112 F HN 0.179 nan 8.300 nan 0.000 0.535 113 G N 0.156 109.046 108.800 0.150 0.000 2.143 113 G HA2 -0.246 3.714 3.960 0.000 0.000 0.249 113 G HA3 -0.246 3.714 3.960 0.000 0.000 0.249 113 G C 0.249 175.250 174.900 0.167 0.000 0.981 113 G CA -0.339 44.840 45.100 0.133 0.000 0.665 113 G HN 0.074 nan 8.290 nan 0.000 0.528 114 K N 1.730 122.260 120.400 0.218 0.000 2.172 114 K HA 0.580 4.900 4.320 0.000 0.000 0.276 114 K C 0.964 177.742 176.600 0.296 0.000 1.013 114 K CA 0.261 56.690 56.287 0.236 0.000 0.913 114 K CB 1.244 33.903 32.500 0.265 0.000 1.055 114 K HN 0.510 nan 8.250 nan 0.000 0.461 115 T N -1.983 112.701 114.554 0.217 0.000 2.881 115 T HA 0.399 4.749 4.350 0.000 0.000 0.278 115 T C 1.473 176.147 174.700 -0.043 0.000 0.982 115 T CA -0.277 61.896 62.100 0.122 0.000 0.989 115 T CB 1.289 70.215 68.868 0.097 0.000 1.058 115 T HN 0.405 nan 8.240 nan 0.000 0.529 116 A N 0.597 123.183 122.820 -0.389 0.000 1.917 116 A HA -0.024 4.297 4.320 0.000 0.000 0.219 116 A C 1.917 179.455 177.584 -0.077 0.000 1.182 116 A CA 1.765 53.592 52.037 -0.350 0.000 0.633 116 A CB -1.348 17.426 19.000 -0.376 0.000 0.819 116 A HN 0.892 nan 8.150 nan 0.000 0.448 117 F N 1.441 121.322 119.950 -0.114 0.000 2.095 117 F HA -0.232 4.296 4.527 0.000 0.000 0.298 117 F C 1.855 177.643 175.800 -0.020 0.000 1.104 117 F CA 2.249 60.215 58.000 -0.056 0.000 1.232 117 F CB -0.295 38.681 39.000 -0.040 0.000 0.987 117 F HN 0.265 nan 8.300 nan 0.000 0.475 118 D N 0.631 121.031 120.400 -0.001 0.000 2.123 118 D HA -0.200 4.440 4.640 0.000 0.000 0.196 118 D C 2.451 178.697 176.300 -0.089 0.000 0.992 118 D CA 1.573 55.540 54.000 -0.056 0.000 0.833 118 D CB -0.312 40.552 40.800 0.106 0.000 0.954 118 D HN 0.270 nan 8.370 nan 0.000 0.455 119 I N 1.342 121.901 120.570 -0.018 0.000 2.252 119 I HA -0.199 3.971 4.170 0.000 0.000 0.245 119 I C 2.615 178.697 176.117 -0.057 0.000 1.102 119 I CA 0.931 62.257 61.300 0.043 0.000 1.385 119 I CB -1.391 36.658 38.000 0.081 0.000 1.064 119 I HN -0.004 nan 8.210 nan 0.000 0.414 120 S N 1.304 116.911 115.700 -0.154 0.000 2.382 120 S HA -0.125 4.345 4.470 0.000 0.000 0.228 120 S C 2.039 176.491 174.600 -0.247 0.000 1.027 120 S CA 0.818 58.903 58.200 -0.193 0.000 0.991 120 S CB -0.569 62.521 63.200 -0.183 0.000 0.823 120 S HN 0.255 nan 8.310 nan 0.000 0.469 121 I N 2.783 123.132 120.570 -0.370 0.000 2.202 121 I HA -0.048 4.122 4.170 0.000 0.000 0.242 121 I C 2.908 178.916 176.117 -0.181 0.000 1.091 121 I CA 1.526 62.631 61.300 -0.325 0.000 1.368 121 I CB -2.152 35.575 38.000 -0.454 0.000 1.058 121 I HN 0.501 nan 8.210 nan 0.000 0.410 122 G N 1.124 109.845 108.800 -0.132 0.000 2.448 122 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 122 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 122 G C 1.300 176.155 174.900 -0.075 0.000 1.127 122 G CA 0.458 45.521 45.100 -0.061 0.000 0.766 122 G HN 0.411 nan 8.290 nan 0.000 0.552 123 N N 0.356 118.982 118.700 -0.123 0.000 2.214 123 N HA 0.127 4.867 4.740 0.000 0.000 0.214 123 N C 1.416 176.811 175.510 -0.192 0.000 1.132 123 N CA 0.643 53.572 53.050 -0.201 0.000 0.856 123 N CB 0.784 39.048 38.487 -0.371 0.000 1.020 123 N HN 0.342 nan 8.380 nan 0.000 0.509 124 G N 1.658 110.368 108.800 -0.150 0.000 2.160 124 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 124 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 124 G C -0.336 174.490 174.900 -0.124 0.000 1.008 124 G CA -0.143 44.882 45.100 -0.125 0.000 0.724 124 G HN 0.428 nan 8.290 nan 0.000 0.514 125 N N 1.175 119.791 118.700 -0.141 0.000 2.767 125 N HA 0.329 5.069 4.740 0.000 0.000 0.238 125 N C 1.565 177.020 175.510 -0.092 0.000 1.083 125 N CA 0.014 52.992 53.050 -0.120 0.000 0.964 125 N CB 0.594 38.999 38.487 -0.137 0.000 1.252 125 N HN 0.514 nan 8.380 nan 0.000 0.512 126 E N 1.349 121.508 120.200 -0.068 0.000 2.150 126 E HA -0.209 4.141 4.350 0.000 0.000 0.193 126 E C 0.168 176.758 176.600 -0.016 0.000 0.985 126 E CA 1.367 57.741 56.400 -0.043 0.000 0.814 126 E CB 0.068 29.749 29.700 -0.031 0.000 0.752 126 E HN 0.407 nan 8.360 nan 0.000 0.466 127 D N 1.068 121.458 120.400 -0.018 0.000 2.149 127 D HA -0.053 4.587 4.640 0.000 0.000 0.201 127 D C 2.129 178.434 176.300 0.008 0.000 0.972 127 D CA 0.474 54.473 54.000 -0.001 0.000 0.835 127 D CB -0.065 40.733 40.800 -0.003 0.000 0.966 127 D HN 0.135 nan 8.370 nan 0.000 0.476 128 L N 0.910 122.128 121.223 -0.008 0.000 2.017 128 L HA -0.116 4.224 4.340 0.000 0.000 0.208 128 L C 2.475 179.365 176.870 0.033 0.000 1.073 128 L CA 1.299 56.138 54.840 -0.001 0.000 0.745 128 L CB -1.304 40.734 42.059 -0.034 0.000 0.894 128 L HN -0.032 nan 8.230 nan 0.000 0.432 129 A N -0.396 122.433 122.820 0.015 0.000 1.908 129 A HA -0.229 4.091 4.320 0.000 0.000 0.218 129 A C 2.187 179.916 177.584 0.242 0.000 1.181 129 A CA 1.669 53.767 52.037 0.102 0.000 0.627 129 A CB -0.436 18.528 19.000 -0.061 0.000 0.818 129 A HN 0.489 nan 8.150 nan 0.000 0.445 130 E N -0.328 119.947 120.200 0.125 0.000 2.051 130 E HA -0.184 4.166 4.350 0.000 0.000 0.192 130 E C 2.022 178.665 176.600 0.072 0.000 0.991 130 E CA 1.514 57.972 56.400 0.097 0.000 0.799 130 E CB -0.415 29.317 29.700 0.053 0.000 0.748 130 E HN 0.906 nan 8.360 nan 0.000 0.449 131 I N -1.164 119.441 120.570 0.058 0.000 2.394 131 I HA -0.195 3.975 4.170 0.000 0.000 0.251 131 I C 2.097 178.237 176.117 0.038 0.000 1.136 131 I CA 1.165 62.487 61.300 0.037 0.000 1.425 131 I CB -0.227 37.789 38.000 0.027 0.000 1.079 131 I HN -0.008 nan 8.210 nan 0.000 0.425 132 L N 0.440 121.709 121.223 0.078 0.000 2.072 132 L HA -0.127 4.213 4.340 0.000 0.000 0.205 132 L C 2.878 179.751 176.870 0.005 0.000 1.079 132 L CA 1.201 56.087 54.840 0.077 0.000 0.752 132 L CB -0.844 41.319 42.059 0.173 0.000 0.906 132 L HN 0.386 nan 8.230 nan 0.000 0.436 133 Q N 0.875 120.673 119.800 -0.004 0.000 2.170 133 Q HA -0.216 4.124 4.340 0.000 0.000 0.203 133 Q C 2.045 177.965 176.000 -0.134 0.000 0.976 133 Q CA 1.461 57.128 55.803 -0.228 0.000 0.858 133 Q CB 0.048 28.634 28.738 -0.254 0.000 0.907 133 Q HN 0.427 nan 8.270 nan 0.000 0.433 134 K N -0.110 120.257 120.400 -0.056 0.000 2.280 134 K HA -0.069 4.251 4.320 0.000 0.000 0.202 134 K C 1.791 178.362 176.600 -0.049 0.000 1.047 134 K CA 0.752 57.013 56.287 -0.044 0.000 0.942 134 K CB 0.139 32.628 32.500 -0.019 0.000 0.739 134 K HN 0.250 nan 8.250 nan 0.000 0.457 135 L N -0.020 121.172 121.223 -0.052 0.000 2.664 135 L HA 0.052 4.392 4.340 0.000 0.000 0.233 135 L C 0.994 177.827 176.870 -0.061 0.000 1.113 135 L CA -0.414 54.399 54.840 -0.045 0.000 0.896 135 L CB -0.115 41.927 42.059 -0.028 0.000 1.163 135 L HN 0.166 nan 8.230 nan 0.000 0.497 136 N N 0.000 118.642 118.700 -0.097 0.000 1.763 136 N HA 0.000 4.740 4.740 0.000 0.000 0.220 136 N CA 0.000 52.975 53.050 -0.124 0.000 0.885 136 N CB 0.000 38.356 38.487 -0.219 0.000 1.341 136 N HN 0.000 nan 8.380 nan 0.000 0.667