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 1wn6_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQEESTLIER ATATINSIPI SEDYSVASAA LSSDGRIFTG VNVYHFTGGP DATA SEQUENCE CAELVVLGTA AAAAAGNLTC IVAIGNENRG ILSPCGRCRQ VLLDLHPGIK DATA SEQUENCE AIVKDSDGQP TAVGIRELLP SGYVWE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.601 174.600 0.001 0.000 1.055 4 S CA 0.000 58.201 58.200 0.002 0.000 1.107 4 S CB 0.000 63.202 63.200 0.003 0.000 0.593 5 Q N 2.934 122.735 119.800 0.000 0.000 2.079 5 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 5 Q C 1.118 177.116 176.000 -0.002 0.000 0.974 5 Q CA 1.973 57.775 55.803 -0.002 0.000 0.840 5 Q CB -0.853 27.884 28.738 -0.002 0.000 0.898 5 Q HN 0.879 nan 8.270 nan 0.000 0.430 6 E N 1.143 121.342 120.200 -0.001 0.000 2.110 6 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 6 E C 2.037 178.637 176.600 -0.000 0.000 0.988 6 E CA 1.148 57.547 56.400 -0.001 0.000 0.804 6 E CB 0.016 29.717 29.700 0.001 0.000 0.745 6 E HN 0.571 nan 8.360 nan 0.000 0.458 7 E N 0.779 120.980 120.200 0.001 0.000 2.017 7 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 7 E C 2.234 178.835 176.600 0.001 0.000 0.997 7 E CA 1.188 57.590 56.400 0.003 0.000 0.804 7 E CB -0.222 29.480 29.700 0.004 0.000 0.757 7 E HN 0.035 nan 8.360 nan 0.000 0.448 8 S N 0.113 115.813 115.700 0.000 0.000 2.387 8 S HA -0.199 4.271 4.470 -0.000 0.000 0.230 8 S C 2.076 176.674 174.600 -0.003 0.000 1.035 8 S CA 1.917 60.117 58.200 -0.001 0.000 1.014 8 S CB -0.440 62.759 63.200 -0.001 0.000 0.836 8 S HN 0.231 nan 8.310 nan 0.000 0.466 9 T N 2.698 117.249 114.554 -0.005 0.000 2.684 9 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 9 T C 1.726 176.421 174.700 -0.009 0.000 1.036 9 T CA 1.604 63.698 62.100 -0.010 0.000 1.148 9 T CB -0.405 68.455 68.868 -0.013 0.000 0.863 9 T HN 0.349 nan 8.240 nan 0.000 0.436 10 L N 0.091 121.311 121.223 -0.005 0.000 2.056 10 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 10 L C 2.482 179.353 176.870 0.002 0.000 1.078 10 L CA 1.152 55.991 54.840 -0.001 0.000 0.749 10 L CB -0.583 41.479 42.059 0.005 0.000 0.901 10 L HN 0.262 nan 8.230 nan 0.000 0.433 11 I N -0.148 120.423 120.570 0.003 0.000 2.163 11 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 11 I C 2.467 178.585 176.117 0.002 0.000 1.085 11 I CA 1.450 62.752 61.300 0.004 0.000 1.347 11 I CB -0.334 37.669 38.000 0.004 0.000 1.044 11 I HN 0.285 nan 8.210 nan 0.000 0.408 12 E N 0.293 120.492 120.200 -0.001 0.000 2.077 12 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 12 E C 2.233 178.830 176.600 -0.005 0.000 0.989 12 E CA 1.018 57.416 56.400 -0.003 0.000 0.800 12 E CB -0.106 29.590 29.700 -0.006 0.000 0.746 12 E HN 0.228 nan 8.360 nan 0.000 0.452 13 R N 1.230 121.726 120.500 -0.008 0.000 2.066 13 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 13 R C 2.017 178.315 176.300 -0.003 0.000 1.131 13 R CA 1.740 57.833 56.100 -0.011 0.000 0.955 13 R CB -0.743 29.546 30.300 -0.018 0.000 0.851 13 R HN 0.139 nan 8.270 nan 0.000 0.432 14 A N -0.839 121.983 122.820 0.003 0.000 1.933 14 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 14 A C 2.181 179.772 177.584 0.011 0.000 1.175 14 A CA 2.010 54.053 52.037 0.010 0.000 0.628 14 A CB -0.970 18.039 19.000 0.015 0.000 0.814 14 A HN 0.480 nan 8.150 nan 0.000 0.444 15 T N 0.282 114.841 114.554 0.008 0.000 2.777 15 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 15 T C 2.216 176.920 174.700 0.006 0.000 1.040 15 T CA 1.466 63.571 62.100 0.008 0.000 1.141 15 T CB -0.404 68.468 68.868 0.006 0.000 0.868 15 T HN 0.587 nan 8.240 nan 0.000 0.444 16 A N 1.369 124.191 122.820 0.002 0.000 1.902 16 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 16 A C 2.552 180.136 177.584 0.001 0.000 1.181 16 A CA 2.017 54.054 52.037 -0.000 0.000 0.623 16 A CB -1.255 17.742 19.000 -0.006 0.000 0.818 16 A HN 0.462 nan 8.150 nan 0.000 0.443 17 T N 0.033 114.588 114.554 0.002 0.000 2.652 17 T HA -0.163 4.186 4.350 -0.000 0.000 0.267 17 T C 1.826 176.532 174.700 0.010 0.000 1.039 17 T CA 1.694 63.796 62.100 0.003 0.000 1.153 17 T CB -0.360 68.511 68.868 0.006 0.000 0.863 17 T HN 0.361 nan 8.240 nan 0.000 0.428 18 I N 1.731 122.311 120.570 0.017 0.000 2.493 18 I HA -0.057 4.113 4.170 -0.000 0.000 0.254 18 I C 1.602 177.732 176.117 0.021 0.000 1.160 18 I CA 1.191 62.506 61.300 0.025 0.000 1.445 18 I CB -0.289 37.729 38.000 0.030 0.000 1.086 18 I HN 0.134 nan 8.210 nan 0.000 0.433 19 N N -0.295 118.413 118.700 0.014 0.000 2.383 19 N HA 0.028 4.767 4.740 -0.000 0.000 0.192 19 N C 1.236 176.751 175.510 0.008 0.000 1.141 19 N CA 0.888 53.945 53.050 0.011 0.000 0.851 19 N CB 0.125 38.617 38.487 0.008 0.000 0.976 19 N HN 0.452 nan 8.380 nan 0.000 0.465 20 S N -0.269 115.435 115.700 0.007 0.000 2.578 20 S HA 0.224 4.694 4.470 -0.000 0.000 0.231 20 S C 0.507 175.109 174.600 0.003 0.000 0.994 20 S CA -0.665 57.537 58.200 0.002 0.000 0.956 20 S CB -0.325 62.873 63.200 -0.003 0.000 0.870 20 S HN 0.267 nan 8.310 nan 0.000 0.494 21 I N -2.034 118.543 120.570 0.011 0.000 2.892 21 I HA 0.746 4.915 4.170 -0.000 0.000 0.306 21 I C -3.115 173.020 176.117 0.030 0.000 1.078 21 I CA -2.909 58.400 61.300 0.014 0.000 1.032 21 I CB 0.819 38.827 38.000 0.012 0.000 1.229 21 I HN -0.252 nan 8.210 nan 0.000 0.435 22 P HA 0.278 nan 4.420 nan 0.000 0.267 22 P C -0.507 176.828 177.300 0.058 0.000 1.200 22 P CA -0.004 63.123 63.100 0.044 0.000 0.772 22 P CB 0.442 32.172 31.700 0.050 0.000 0.855 23 I N 1.388 121.983 120.570 0.041 0.000 2.668 23 I HA 0.096 4.265 4.170 -0.000 0.000 0.285 23 I C 0.867 177.011 176.117 0.044 0.000 1.168 23 I CA 1.020 62.343 61.300 0.038 0.000 1.424 23 I CB 0.085 38.096 38.000 0.020 0.000 1.377 23 I HN 0.288 nan 8.210 nan 0.000 0.560 24 S N 4.492 120.221 115.700 0.048 0.000 2.541 24 S HA 0.309 4.779 4.470 -0.000 0.000 0.271 24 S C 0.231 174.815 174.600 -0.027 0.000 1.133 24 S CA -0.727 57.490 58.200 0.029 0.000 0.876 24 S CB 1.630 64.897 63.200 0.111 0.000 1.105 24 S HN 0.680 nan 8.310 nan 0.000 0.470 25 E N 1.271 121.417 120.200 -0.090 0.000 2.442 25 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 25 E C 0.163 176.634 176.600 -0.214 0.000 1.030 25 E CA 0.372 56.682 56.400 -0.149 0.000 0.869 25 E CB 0.182 29.777 29.700 -0.175 0.000 0.857 25 E HN 0.552 nan 8.360 nan 0.000 0.505 26 D N -0.373 119.862 120.400 -0.275 0.000 2.277 26 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 26 D C -0.107 175.923 176.300 -0.451 0.000 0.970 26 D CA 0.808 54.540 54.000 -0.447 0.000 0.874 26 D CB 0.365 40.665 40.800 -0.833 0.000 0.982 26 D HN 0.213 nan 8.370 nan 0.000 0.504 27 Y N 0.416 120.750 120.300 0.056 0.000 2.787 27 Y HA 0.240 4.790 4.550 0.000 0.000 0.352 27 Y C 0.697 176.618 175.900 0.036 0.000 1.027 27 Y CA -0.614 57.517 58.100 0.052 0.000 1.219 27 Y CB 1.147 39.632 38.460 0.041 0.000 1.110 27 Y HN -0.186 nan 8.280 nan 0.000 0.614 28 S N -0.648 115.136 115.700 0.141 0.000 2.603 28 S HA 0.391 4.861 4.470 -0.000 0.000 0.232 28 S C -0.178 174.468 174.600 0.077 0.000 1.016 28 S CA -0.236 58.014 58.200 0.084 0.000 0.976 28 S CB 0.299 63.521 63.200 0.037 0.000 0.921 28 S HN 0.171 nan 8.310 nan 0.000 0.516 29 V N 1.244 121.214 119.914 0.093 0.000 2.888 29 V HA 0.854 4.974 4.120 -0.000 0.000 0.309 29 V C -0.375 175.761 176.094 0.070 0.000 1.114 29 V CA -0.591 61.752 62.300 0.072 0.000 0.940 29 V CB 1.587 33.452 31.823 0.070 0.000 1.021 29 V HN 0.498 nan 8.190 nan 0.000 0.426 30 A N 2.443 125.294 122.820 0.052 0.000 2.354 30 A HA 0.981 5.301 4.320 -0.000 0.000 0.321 30 A C -0.383 177.224 177.584 0.038 0.000 1.125 30 A CA -0.509 51.555 52.037 0.044 0.000 0.799 30 A CB 2.044 21.064 19.000 0.033 0.000 1.293 30 A HN 0.977 nan 8.150 nan 0.000 0.452 31 S N -0.708 115.014 115.700 0.037 0.000 2.564 31 S HA 0.819 5.289 4.470 -0.000 0.000 0.274 31 S C -1.001 173.621 174.600 0.037 0.000 1.124 31 S CA 0.162 58.383 58.200 0.035 0.000 0.869 31 S CB 1.691 64.913 63.200 0.036 0.000 1.105 31 S HN 2.224 nan 8.310 nan 0.000 0.472 32 A N 1.593 124.434 122.820 0.034 0.000 2.455 32 A HA 0.922 5.242 4.320 -0.000 0.000 0.300 32 A C -0.590 177.020 177.584 0.043 0.000 1.040 32 A CA -0.249 51.812 52.037 0.040 0.000 0.697 32 A CB 1.312 20.324 19.000 0.019 0.000 1.265 32 A HN 1.514 nan 8.150 nan 0.000 0.407 33 A N 1.744 124.609 122.820 0.074 0.000 2.423 33 A HA 0.824 5.143 4.320 -0.000 0.000 0.304 33 A C -1.285 176.359 177.584 0.101 0.000 1.104 33 A CA -0.543 51.532 52.037 0.064 0.000 0.757 33 A CB 1.362 20.384 19.000 0.037 0.000 1.313 33 A HN 1.163 nan 8.150 nan 0.000 0.423 34 L N 1.838 123.098 121.223 0.062 0.000 2.329 34 L HA 0.653 4.993 4.340 -0.000 0.000 0.279 34 L C 0.365 177.283 176.870 0.080 0.000 1.014 34 L CA -0.000 54.881 54.840 0.069 0.000 0.814 34 L CB 1.735 43.810 42.059 0.027 0.000 1.257 34 L HN 0.996 nan 8.230 nan 0.000 0.424 35 S N 1.411 117.194 115.700 0.139 0.000 2.690 35 S HA 0.295 4.765 4.470 -0.000 0.000 0.291 35 S C 1.230 175.875 174.600 0.074 0.000 1.138 35 S CA -0.014 58.257 58.200 0.118 0.000 1.013 35 S CB 1.433 64.777 63.200 0.241 0.000 1.053 35 S HN 0.695 nan 8.310 nan 0.000 0.539 36 S N 0.408 116.142 115.700 0.057 0.000 2.400 36 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 36 S C 1.135 175.762 174.600 0.046 0.000 1.025 36 S CA 1.547 59.774 58.200 0.045 0.000 0.993 36 S CB -1.199 62.026 63.200 0.042 0.000 0.808 36 S HN 0.942 nan 8.310 nan 0.000 0.478 37 D N 0.150 120.587 120.400 0.061 0.000 2.347 37 D HA 0.303 4.943 4.640 -0.000 0.000 0.215 37 D C 1.476 177.800 176.300 0.040 0.000 0.976 37 D CA 0.726 54.758 54.000 0.053 0.000 0.884 37 D CB -0.538 40.302 40.800 0.067 0.000 0.915 37 D HN 0.625 nan 8.370 nan 0.000 0.526 38 G N -0.363 108.462 108.800 0.042 0.000 2.195 38 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.224 38 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.224 38 G C 0.328 175.223 174.900 -0.009 0.000 0.990 38 G CA -0.241 44.868 45.100 0.016 0.000 0.639 38 G HN 0.380 nan 8.290 nan 0.000 0.514 39 R N -0.096 120.404 120.500 0.000 0.000 2.582 39 R HA 0.638 4.978 4.340 -0.000 0.000 0.271 39 R C 0.182 176.360 176.300 -0.203 0.000 1.078 39 R CA -0.007 56.011 56.100 -0.137 0.000 1.127 39 R CB 0.623 30.820 30.300 -0.172 0.000 1.038 39 R HN 0.305 nan 8.270 nan 0.000 0.500 40 I N 2.392 122.718 120.570 -0.406 0.000 2.404 40 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 40 I C -0.812 174.949 176.117 -0.594 0.000 0.992 40 I CA -0.504 60.615 61.300 -0.302 0.000 1.149 40 I CB 1.169 39.070 38.000 -0.166 0.000 1.315 40 I HN 0.314 nan 8.210 nan 0.000 0.446 41 F N 2.911 122.848 119.950 -0.020 0.000 2.532 41 F HA 0.623 5.150 4.527 -0.000 0.000 0.321 41 F C 0.554 176.344 175.800 -0.016 0.000 1.089 41 F CA -0.565 57.425 58.000 -0.017 0.000 0.926 41 F CB 2.295 41.283 39.000 -0.020 0.000 1.168 41 F HN 0.416 nan 8.300 nan 0.000 0.459 42 T N -0.878 113.757 114.554 0.135 0.000 2.883 42 T HA 0.997 5.347 4.350 -0.000 0.000 0.284 42 T C -0.373 174.370 174.700 0.073 0.000 1.041 42 T CA -0.855 61.290 62.100 0.076 0.000 1.007 42 T CB 1.979 70.864 68.868 0.028 0.000 1.220 42 T HN 1.100 nan 8.240 nan 0.000 0.552 43 G N -0.790 108.038 108.800 0.047 0.000 2.387 43 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 43 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 43 G C -2.063 172.858 174.900 0.036 0.000 1.509 43 G CA -0.537 44.585 45.100 0.037 0.000 0.806 43 G HN 0.907 nan 8.290 nan 0.000 0.546 44 V N 1.477 121.412 119.914 0.035 0.000 2.823 44 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 44 V C 0.146 176.300 176.094 0.101 0.000 1.072 44 V CA -1.162 61.176 62.300 0.062 0.000 0.937 44 V CB 1.972 33.822 31.823 0.046 0.000 1.013 44 V HN 1.050 nan 8.190 nan 0.000 0.430 45 N N 2.487 121.268 118.700 0.135 0.000 2.326 45 N HA 0.216 4.955 4.740 -0.000 0.000 0.239 45 N C -0.909 174.752 175.510 0.253 0.000 1.301 45 N CA -0.105 53.036 53.050 0.151 0.000 0.909 45 N CB 1.523 40.091 38.487 0.135 0.000 1.156 45 N HN 0.326 nan 8.380 nan 0.000 0.462 46 V N 1.329 121.363 119.914 0.201 0.000 2.439 46 V HA 0.119 4.239 4.120 -0.000 0.000 0.277 46 V C -1.018 175.157 176.094 0.136 0.000 1.008 46 V CA -0.822 61.620 62.300 0.237 0.000 0.846 46 V CB -0.123 31.817 31.823 0.195 0.000 1.031 46 V HN 0.654 nan 8.190 nan 0.000 0.441 47 Y N 4.639 124.941 120.300 0.004 0.000 2.442 47 Y HA 0.456 5.006 4.550 -0.000 0.000 0.330 47 Y C 0.154 176.089 175.900 0.058 0.000 1.129 47 Y CA 0.675 58.777 58.100 0.003 0.000 1.365 47 Y CB 0.231 38.662 38.460 -0.049 0.000 1.233 47 Y HN 0.697 nan 8.280 nan 0.000 0.529 48 H N 6.731 125.495 119.070 -0.510 0.000 3.140 48 H HA 0.027 4.583 4.556 -0.000 0.000 0.336 48 H C -0.118 174.957 175.328 -0.421 0.000 1.142 48 H CA -0.490 55.383 56.048 -0.293 0.000 1.308 48 H CB 0.635 30.254 29.762 -0.238 0.000 1.970 48 H HN 0.706 nan 8.280 nan 0.000 0.521 49 F N 2.105 121.743 119.950 -0.520 0.000 2.333 49 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 49 F C 1.787 177.537 175.800 -0.085 0.000 1.083 49 F CA 1.260 59.102 58.000 -0.263 0.000 1.395 49 F CB -0.568 38.316 39.000 -0.192 0.000 1.056 49 F HN 0.374 nan 8.300 nan 0.000 0.529 50 T N -2.741 111.530 114.554 -0.472 0.000 3.148 50 T HA 0.425 4.775 4.350 -0.000 0.000 0.253 50 T C 1.318 175.932 174.700 -0.143 0.000 1.134 50 T CA 0.302 62.236 62.100 -0.277 0.000 1.051 50 T CB -0.431 68.238 68.868 -0.331 0.000 0.959 50 T HN 1.047 nan 8.240 nan 0.000 0.525 51 G N 0.459 109.172 108.800 -0.145 0.000 2.455 51 G HA2 0.137 4.096 3.960 -0.000 0.000 0.169 51 G HA3 0.137 4.096 3.960 -0.000 0.000 0.169 51 G C 0.222 175.044 174.900 -0.130 0.000 1.074 51 G CA -0.540 44.479 45.100 -0.135 0.000 0.796 51 G HN 0.845 nan 8.290 nan 0.000 0.489 52 G N 0.856 109.569 108.800 -0.144 0.000 2.414 52 G HA2 0.494 4.454 3.960 -0.000 0.000 0.236 52 G HA3 0.494 4.454 3.960 -0.000 0.000 0.236 52 G C -1.037 173.819 174.900 -0.074 0.000 1.293 52 G CA -0.097 44.949 45.100 -0.090 0.000 0.869 52 G HN 0.380 nan 8.290 nan 0.000 0.556 53 P HA 0.099 nan 4.420 nan 0.000 0.268 53 P C 0.314 177.619 177.300 0.010 0.000 1.205 53 P CA -0.343 62.746 63.100 -0.018 0.000 0.771 53 P CB 0.717 32.412 31.700 -0.008 0.000 0.858 54 C N 2.305 121.609 119.300 0.007 0.000 2.649 54 C HA 0.253 4.713 4.460 -0.000 0.000 0.377 54 C C 2.528 177.542 174.990 0.040 0.000 1.321 54 C CA 0.530 59.566 59.018 0.030 0.000 2.368 54 C CB -0.075 27.678 27.740 0.022 0.000 2.597 54 C HN 0.759 nan 8.230 nan 0.000 0.678 55 A N 1.066 123.918 122.820 0.054 0.000 1.948 55 A HA -0.193 4.126 4.320 -0.000 0.000 0.220 55 A C 1.883 179.490 177.584 0.039 0.000 1.177 55 A CA 2.148 54.217 52.037 0.053 0.000 0.636 55 A CB -0.554 18.480 19.000 0.056 0.000 0.815 55 A HN 0.950 nan 8.150 nan 0.000 0.449 56 E N 0.063 120.283 120.200 0.032 0.000 2.110 56 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 56 E C 1.879 178.491 176.600 0.021 0.000 0.988 56 E CA 1.208 57.623 56.400 0.025 0.000 0.804 56 E CB -0.310 29.404 29.700 0.023 0.000 0.745 56 E HN 0.670 nan 8.360 nan 0.000 0.458 57 L N -0.094 121.139 121.223 0.017 0.000 2.156 57 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 57 L C 2.197 179.071 176.870 0.008 0.000 1.095 57 L CA 0.496 55.341 54.840 0.009 0.000 0.770 57 L CB -0.359 41.697 42.059 -0.004 0.000 0.914 57 L HN 0.077 nan 8.230 nan 0.000 0.439 58 V N -0.525 119.399 119.914 0.016 0.000 2.427 58 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 58 V C 2.476 178.581 176.094 0.019 0.000 1.051 58 V CA 1.267 63.577 62.300 0.018 0.000 1.048 58 V CB -0.078 31.763 31.823 0.029 0.000 0.666 58 V HN 0.182 nan 8.190 nan 0.000 0.456 59 V N -0.447 119.483 119.914 0.026 0.000 2.343 59 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 59 V C 2.379 178.466 176.094 -0.012 0.000 1.051 59 V CA 1.733 64.053 62.300 0.033 0.000 1.036 59 V CB -0.522 31.327 31.823 0.043 0.000 0.654 59 V HN 0.395 nan 8.190 nan 0.000 0.451 60 L N 0.922 122.138 121.223 -0.011 0.000 2.042 60 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 60 L C 2.510 179.357 176.870 -0.038 0.000 1.076 60 L CA 2.369 57.201 54.840 -0.013 0.000 0.749 60 L CB -1.429 40.656 42.059 0.044 0.000 0.893 60 L HN 0.371 nan 8.230 nan 0.000 0.432 61 G N -2.515 106.268 108.800 -0.027 0.000 2.421 61 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 61 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 61 G C 1.549 176.420 174.900 -0.048 0.000 1.143 61 G CA 1.072 46.152 45.100 -0.034 0.000 0.784 61 G HN 0.370 nan 8.290 nan 0.000 0.541 62 T N 1.530 116.061 114.554 -0.038 0.000 2.812 62 T HA 0.086 4.436 4.350 -0.000 0.000 0.264 62 T C 2.834 177.453 174.700 -0.135 0.000 1.042 62 T CA 1.291 63.388 62.100 -0.006 0.000 1.140 62 T CB -0.262 68.657 68.868 0.085 0.000 0.870 62 T HN 0.334 nan 8.240 nan 0.000 0.445 63 A N 1.502 124.089 122.820 -0.389 0.000 1.902 63 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 63 A C 2.628 179.903 177.584 -0.515 0.000 1.181 63 A CA 1.738 53.161 52.037 -1.024 0.000 0.623 63 A CB -1.066 17.368 19.000 -0.943 0.000 0.818 63 A HN 0.491 nan 8.150 nan 0.000 0.443 64 A N -0.164 122.509 122.820 -0.244 0.000 1.933 64 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 64 A C 2.383 179.913 177.584 -0.091 0.000 1.175 64 A CA 1.855 53.816 52.037 -0.126 0.000 0.628 64 A CB -0.859 18.102 19.000 -0.065 0.000 0.814 64 A HN 1.088 nan 8.150 nan 0.000 0.444 65 A N -0.904 121.870 122.820 -0.076 0.000 2.172 65 A HA 0.348 4.667 4.320 -0.000 0.000 0.216 65 A C 1.923 179.506 177.584 -0.003 0.000 1.154 65 A CA 1.503 53.525 52.037 -0.026 0.000 0.701 65 A CB -0.457 18.540 19.000 -0.005 0.000 0.789 65 A HN 1.070 nan 8.150 nan 0.000 0.465 66 A N -2.039 120.768 122.820 -0.022 0.000 2.430 66 A HA 0.582 4.902 4.320 -0.000 0.000 0.243 66 A C 1.222 178.824 177.584 0.029 0.000 1.254 66 A CA 0.907 52.982 52.037 0.063 0.000 0.914 66 A CB -0.636 18.528 19.000 0.273 0.000 0.998 66 A HN 1.879 nan 8.150 nan 0.000 0.515 67 A N -1.346 121.455 122.820 -0.031 0.000 2.791 67 A HA -0.085 4.235 4.320 -0.000 0.000 0.292 67 A C 1.654 179.228 177.584 -0.016 0.000 1.487 67 A CA 1.274 53.299 52.037 -0.020 0.000 0.760 67 A CB -2.076 16.930 19.000 0.011 0.000 1.031 67 A HN 1.903 nan 8.150 nan 0.000 0.503 68 A N -1.101 121.656 122.820 -0.106 0.000 2.019 68 A HA 0.408 4.728 4.320 -0.000 0.000 0.219 68 A C 2.612 180.188 177.584 -0.013 0.000 1.164 68 A CA 2.196 54.184 52.037 -0.083 0.000 0.644 68 A CB -0.757 17.938 19.000 -0.508 0.000 0.805 68 A HN 2.958 nan 8.150 nan 0.000 0.449 69 G N -0.469 108.324 108.800 -0.012 0.000 2.498 69 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 69 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 69 G C -0.313 174.657 174.900 0.117 0.000 1.170 69 G CA -0.074 45.052 45.100 0.043 0.000 0.944 69 G HN 0.613 nan 8.290 nan 0.000 0.567 70 N N 1.024 119.795 118.700 0.118 0.000 2.513 70 N HA 0.443 5.182 4.740 -0.000 0.000 0.268 70 N C 0.153 175.679 175.510 0.027 0.000 1.180 70 N CA 0.127 53.284 53.050 0.178 0.000 0.948 70 N CB 0.921 39.486 38.487 0.129 0.000 1.083 70 N HN 0.526 nan 8.380 nan 0.000 0.455 71 L N 0.965 122.082 121.223 -0.176 0.000 2.322 71 L HA 0.320 4.659 4.340 -0.000 0.000 0.279 71 L C 1.681 178.481 176.870 -0.117 0.000 1.036 71 L CA -0.440 54.237 54.840 -0.270 0.000 0.807 71 L CB 1.595 43.290 42.059 -0.607 0.000 1.226 71 L HN 0.668 nan 8.230 nan 0.000 0.433 72 T N -2.745 111.779 114.554 -0.050 0.000 3.000 72 T HA 0.109 4.459 4.350 -0.000 0.000 0.248 72 T C 0.324 175.018 174.700 -0.011 0.000 1.034 72 T CA -0.181 61.912 62.100 -0.012 0.000 1.060 72 T CB 0.283 69.155 68.868 0.007 0.000 0.983 72 T HN 0.519 nan 8.240 nan 0.000 0.482 73 C N 0.142 119.432 119.300 -0.018 0.000 3.170 73 C HA 0.837 5.297 4.460 -0.000 0.000 0.319 73 C C -1.811 173.174 174.990 -0.009 0.000 1.260 73 C CA -1.107 57.907 59.018 -0.007 0.000 1.374 73 C CB 1.084 28.826 27.740 0.003 0.000 1.739 73 C HN 0.694 nan 8.230 nan 0.000 0.479 74 I N 3.845 124.414 120.570 -0.003 0.000 2.841 74 I HA 0.784 4.953 4.170 -0.000 0.000 0.298 74 I C -1.498 174.625 176.117 0.010 0.000 1.304 74 I CA -0.333 60.968 61.300 0.003 0.000 1.019 74 I CB 1.982 39.978 38.000 -0.007 0.000 1.282 74 I HN 0.630 nan 8.210 nan 0.000 0.432 75 V N 5.969 125.891 119.914 0.015 0.000 3.114 75 V HA 0.963 5.083 4.120 -0.000 0.000 0.308 75 V C -1.236 174.870 176.094 0.020 0.000 1.168 75 V CA -0.100 62.210 62.300 0.016 0.000 1.015 75 V CB 2.127 33.959 31.823 0.014 0.000 1.050 75 V HN 0.925 nan 8.190 nan 0.000 0.433 76 A N 5.565 128.398 122.820 0.022 0.000 2.371 76 A HA 0.899 5.219 4.320 -0.000 0.000 0.311 76 A C -1.163 176.436 177.584 0.025 0.000 1.068 76 A CA -0.572 51.480 52.037 0.026 0.000 0.744 76 A CB 1.215 20.232 19.000 0.029 0.000 1.239 76 A HN 0.765 nan 8.150 nan 0.000 0.435 77 I N 2.194 122.779 120.570 0.026 0.000 2.436 77 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 77 I C 0.796 176.930 176.117 0.028 0.000 1.010 77 I CA -0.601 60.713 61.300 0.024 0.000 1.098 77 I CB 2.198 40.209 38.000 0.020 0.000 1.266 77 I HN 0.757 nan 8.210 nan 0.000 0.434 78 G N 4.020 112.835 108.800 0.026 0.000 2.451 78 G HA2 0.282 4.242 3.960 -0.000 0.000 0.303 78 G HA3 0.282 4.242 3.960 -0.000 0.000 0.303 78 G C -0.156 174.759 174.900 0.025 0.000 1.166 78 G CA -0.507 44.610 45.100 0.028 0.000 0.884 78 G HN 0.716 nan 8.290 nan 0.000 0.514 79 N N -0.350 118.367 118.700 0.027 0.000 2.290 79 N HA 0.075 4.814 4.740 -0.000 0.000 0.269 79 N C 0.258 175.777 175.510 0.015 0.000 1.295 79 N CA -0.205 52.859 53.050 0.023 0.000 0.932 79 N CB 0.126 38.630 38.487 0.028 0.000 1.128 79 N HN 0.522 nan 8.380 nan 0.000 0.532 80 E N -1.983 118.224 120.200 0.012 0.000 2.586 80 E HA -0.253 4.096 4.350 -0.000 0.000 0.259 80 E C -0.657 175.948 176.600 0.007 0.000 1.107 80 E CA 0.676 57.080 56.400 0.007 0.000 0.754 80 E CB -1.973 27.729 29.700 0.003 0.000 1.335 80 E HN 0.730 nan 8.360 nan 0.000 0.411 81 N N -0.778 117.927 118.700 0.009 0.000 2.721 81 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 81 N C 0.809 176.324 175.510 0.008 0.000 1.072 81 N CA 1.387 54.441 53.050 0.008 0.000 0.710 81 N CB -0.643 37.847 38.487 0.006 0.000 0.993 81 N HN 0.459 nan 8.380 nan 0.000 0.547 82 R N -0.287 120.219 120.500 0.010 0.000 2.193 82 R HA 0.144 4.484 4.340 -0.000 0.000 0.213 82 R C 1.631 177.938 176.300 0.011 0.000 1.055 82 R CA 0.865 56.971 56.100 0.010 0.000 0.995 82 R CB -0.032 30.275 30.300 0.012 0.000 0.893 82 R HN 0.463 nan 8.270 nan 0.000 0.459 83 G N 1.045 109.852 108.800 0.012 0.000 2.542 83 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.235 83 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.235 83 G C -0.451 174.458 174.900 0.014 0.000 1.286 83 G CA -0.534 44.573 45.100 0.012 0.000 0.904 83 G HN 0.086 nan 8.290 nan 0.000 0.577 84 I N 1.302 121.880 120.570 0.013 0.000 2.598 84 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 84 I C 0.797 176.924 176.117 0.016 0.000 1.140 84 I CA 0.600 61.909 61.300 0.015 0.000 1.420 84 I CB 0.477 38.485 38.000 0.013 0.000 1.387 84 I HN 0.460 nan 8.210 nan 0.000 0.553 85 L N 5.746 126.981 121.223 0.019 0.000 2.341 85 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 85 L C 0.217 177.100 176.870 0.021 0.000 1.005 85 L CA -0.610 54.243 54.840 0.021 0.000 0.818 85 L CB 1.571 43.646 42.059 0.026 0.000 1.259 85 L HN 0.525 nan 8.230 nan 0.000 0.418 86 S N 3.749 119.461 115.700 0.020 0.000 2.562 86 S HA 0.186 4.656 4.470 -0.000 0.000 0.281 86 S C -2.079 172.534 174.600 0.022 0.000 1.333 86 S CA -0.778 57.434 58.200 0.020 0.000 1.052 86 S CB 0.325 63.536 63.200 0.018 0.000 0.884 86 S HN 0.415 nan 8.310 nan 0.000 0.506 87 P HA 0.104 nan 4.420 nan 0.000 0.268 87 P C 0.399 177.712 177.300 0.021 0.000 1.204 87 P CA -0.448 62.665 63.100 0.022 0.000 0.768 87 P CB -0.024 31.689 31.700 0.022 0.000 0.842 88 C N 1.404 120.716 119.300 0.020 0.000 2.639 88 C HA 0.423 4.883 4.460 -0.000 0.000 0.360 88 C C 2.370 177.368 174.990 0.014 0.000 1.351 88 C CA 0.465 59.493 59.018 0.017 0.000 2.408 88 C CB -0.585 27.164 27.740 0.016 0.000 2.517 88 C HN 0.755 nan 8.230 nan 0.000 0.696 89 G N 0.325 109.131 108.800 0.010 0.000 2.442 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 89 G C 1.777 176.680 174.900 0.004 0.000 1.141 89 G CA 0.948 46.054 45.100 0.009 0.000 0.763 89 G HN 0.971 nan 8.290 nan 0.000 0.554 90 R N -0.551 119.945 120.500 -0.006 0.000 2.075 90 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 90 R C 2.556 178.850 176.300 -0.009 0.000 1.126 90 R CA 1.550 57.640 56.100 -0.017 0.000 0.963 90 R CB -0.645 29.636 30.300 -0.031 0.000 0.858 90 R HN 0.342 nan 8.270 nan 0.000 0.435 91 C N 0.447 119.747 119.300 0.000 0.000 2.429 91 C HA -0.029 4.431 4.460 -0.000 0.000 0.277 91 C C 2.611 177.613 174.990 0.020 0.000 1.262 91 C CA 0.825 59.849 59.018 0.010 0.000 1.733 91 C CB -0.936 26.813 27.740 0.015 0.000 2.010 91 C HN 0.539 nan 8.230 nan 0.000 0.483 92 R N 0.229 120.743 120.500 0.022 0.000 2.096 92 R HA -0.183 4.156 4.340 -0.000 0.000 0.235 92 R C 2.231 178.555 176.300 0.039 0.000 1.127 92 R CA 1.583 57.702 56.100 0.032 0.000 0.968 92 R CB -0.400 29.918 30.300 0.031 0.000 0.861 92 R HN 0.492 nan 8.270 nan 0.000 0.440 93 Q N 0.763 120.583 119.800 0.033 0.000 2.046 93 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 93 Q C 2.024 178.045 176.000 0.035 0.000 0.975 93 Q CA 1.623 57.453 55.803 0.046 0.000 0.836 93 Q CB -0.098 28.660 28.738 0.032 0.000 0.896 93 Q HN 0.131 nan 8.270 nan 0.000 0.428 94 V N 0.598 120.517 119.914 0.009 0.000 2.343 94 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 94 V C 2.326 178.441 176.094 0.034 0.000 1.051 94 V CA 1.727 64.026 62.300 -0.001 0.000 1.036 94 V CB -0.668 31.147 31.823 -0.014 0.000 0.654 94 V HN 0.360 nan 8.190 nan 0.000 0.451 95 L N -0.729 120.528 121.223 0.056 0.000 2.046 95 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 95 L C 2.467 179.390 176.870 0.088 0.000 1.077 95 L CA 1.315 56.212 54.840 0.094 0.000 0.747 95 L CB -0.614 41.491 42.059 0.077 0.000 0.896 95 L HN 0.346 nan 8.230 nan 0.000 0.432 96 L N -0.319 120.944 121.223 0.066 0.000 2.131 96 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 96 L C 1.897 178.801 176.870 0.057 0.000 1.092 96 L CA 1.850 56.728 54.840 0.062 0.000 0.759 96 L CB -0.575 41.521 42.059 0.062 0.000 0.903 96 L HN 0.207 nan 8.230 nan 0.000 0.435 97 D N -0.999 119.435 120.400 0.057 0.000 2.213 97 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 97 D C 2.145 178.451 176.300 0.011 0.000 0.961 97 D CA 1.204 55.243 54.000 0.064 0.000 0.853 97 D CB 0.218 41.079 40.800 0.101 0.000 0.967 97 D HN 0.387 nan 8.370 nan 0.000 0.496 98 L N -0.611 120.584 121.223 -0.046 0.000 2.515 98 L HA 0.104 4.443 4.340 -0.000 0.000 0.223 98 L C 0.405 176.991 176.870 -0.473 0.000 1.079 98 L CA 0.501 55.208 54.840 -0.223 0.000 0.857 98 L CB 0.443 42.363 42.059 -0.233 0.000 1.050 98 L HN 0.001 nan 8.230 nan 0.000 0.476 99 H N -0.155 118.923 119.070 0.013 0.000 2.597 99 H HA 0.179 4.734 4.556 -0.000 0.000 0.225 99 H C -1.810 173.527 175.328 0.014 0.000 1.422 99 H CA -1.219 54.835 56.048 0.009 0.000 1.335 99 H CB 0.754 30.517 29.762 0.003 0.000 1.783 99 H HN -0.028 nan 8.280 nan 0.000 0.513 100 P HA -0.130 nan 4.420 nan 0.000 0.218 100 P C 1.434 178.770 177.300 0.060 0.000 1.146 100 P CA 1.270 64.406 63.100 0.060 0.000 0.813 100 P CB 0.126 31.846 31.700 0.033 0.000 0.778 101 G N -0.945 107.897 108.800 0.071 0.000 3.088 101 G HA2 0.121 4.081 3.960 -0.000 0.000 0.217 101 G HA3 0.121 4.081 3.960 -0.000 0.000 0.217 101 G C 0.613 175.544 174.900 0.052 0.000 1.159 101 G CA -0.291 44.841 45.100 0.054 0.000 0.760 101 G HN 0.283 nan 8.290 nan 0.000 0.550 102 I N 0.373 120.982 120.570 0.066 0.000 2.882 102 I HA 0.342 4.512 4.170 -0.000 0.000 0.286 102 I C -0.226 175.909 176.117 0.029 0.000 1.139 102 I CA -0.290 61.033 61.300 0.038 0.000 1.379 102 I CB 0.846 38.866 38.000 0.035 0.000 1.410 102 I HN -0.075 nan 8.210 nan 0.000 0.594 103 K N 5.014 125.424 120.400 0.017 0.000 2.328 103 K HA 0.757 5.077 4.320 -0.000 0.000 0.246 103 K C -1.369 175.239 176.600 0.013 0.000 0.955 103 K CA -0.860 55.437 56.287 0.017 0.000 0.817 103 K CB 2.000 34.509 32.500 0.014 0.000 1.208 103 K HN 0.598 nan 8.250 nan 0.000 0.432 104 A N 2.409 125.238 122.820 0.015 0.000 2.365 104 A HA 0.573 4.893 4.320 -0.000 0.000 0.318 104 A C -0.748 176.844 177.584 0.014 0.000 1.091 104 A CA -0.788 51.258 52.037 0.014 0.000 0.763 104 A CB 0.646 19.657 19.000 0.018 0.000 1.248 104 A HN 0.535 nan 8.150 nan 0.000 0.442 105 I N 3.178 123.756 120.570 0.013 0.000 2.371 105 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 105 I C 0.274 176.399 176.117 0.013 0.000 1.028 105 I CA 0.072 61.379 61.300 0.012 0.000 1.345 105 I CB 0.544 38.550 38.000 0.011 0.000 1.407 105 I HN 0.552 nan 8.210 nan 0.000 0.501 106 V N 3.984 123.905 119.914 0.013 0.000 3.160 106 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 106 V C -0.389 175.712 176.094 0.011 0.000 1.181 106 V CA -1.276 61.032 62.300 0.013 0.000 1.047 106 V CB 2.214 34.045 31.823 0.014 0.000 1.068 106 V HN 0.587 nan 8.190 nan 0.000 0.441 107 K N 2.265 122.672 120.400 0.011 0.000 2.258 107 K HA 0.367 4.687 4.320 -0.000 0.000 0.284 107 K C -0.384 176.221 176.600 0.009 0.000 1.051 107 K CA -0.414 55.879 56.287 0.010 0.000 0.923 107 K CB 0.731 33.236 32.500 0.010 0.000 1.046 107 K HN 0.979 nan 8.250 nan 0.000 0.474 108 D N 1.154 121.559 120.400 0.009 0.000 2.376 108 D HA 0.019 4.659 4.640 -0.000 0.000 0.268 108 D C 0.643 176.948 176.300 0.008 0.000 1.252 108 D CA -0.349 53.656 54.000 0.008 0.000 1.041 108 D CB 0.095 40.899 40.800 0.008 0.000 1.109 108 D HN 0.225 nan 8.370 nan 0.000 0.552 109 S N -0.753 114.951 115.700 0.007 0.000 2.365 109 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 109 S C 1.071 175.674 174.600 0.006 0.000 1.039 109 S CA 1.461 59.665 58.200 0.007 0.000 1.033 109 S CB -0.411 62.792 63.200 0.006 0.000 0.887 109 S HN 0.509 nan 8.310 nan 0.000 0.447 110 D N 0.477 120.880 120.400 0.006 0.000 2.324 110 D HA 0.192 4.831 4.640 -0.000 0.000 0.235 110 D C 1.346 177.649 176.300 0.005 0.000 1.095 110 D CA 0.664 54.667 54.000 0.005 0.000 0.871 110 D CB -0.098 40.705 40.800 0.005 0.000 0.906 110 D HN 0.524 nan 8.370 nan 0.000 0.522 111 G N 1.237 110.041 108.800 0.006 0.000 2.155 111 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.257 111 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.257 111 G C 0.259 175.163 174.900 0.006 0.000 0.983 111 G CA -0.024 45.080 45.100 0.006 0.000 0.676 111 G HN 0.195 nan 8.290 nan 0.000 0.528 112 Q N 0.591 120.395 119.800 0.006 0.000 2.243 112 Q HA 0.438 4.778 4.340 -0.000 0.000 0.252 112 Q C -2.121 173.883 176.000 0.007 0.000 0.909 112 Q CA -2.275 53.532 55.803 0.006 0.000 0.922 112 Q CB 1.604 30.345 28.738 0.005 0.000 1.215 112 Q HN 0.337 nan 8.270 nan 0.000 0.427 113 P HA 0.012 nan 4.420 nan 0.000 0.266 113 P C -0.330 176.974 177.300 0.007 0.000 1.195 113 P CA 0.202 63.307 63.100 0.007 0.000 0.768 113 P CB 0.872 32.577 31.700 0.007 0.000 0.838 114 T N 0.454 115.013 114.554 0.008 0.000 2.885 114 T HA 0.577 4.927 4.350 -0.000 0.000 0.322 114 T C -1.560 173.146 174.700 0.009 0.000 1.387 114 T CA -0.603 61.502 62.100 0.008 0.000 1.041 114 T CB 0.914 69.787 68.868 0.008 0.000 1.287 114 T HN 0.388 nan 8.240 nan 0.000 0.491 115 A N 2.979 125.804 122.820 0.009 0.000 2.289 115 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 115 A C -0.554 177.037 177.584 0.012 0.000 1.208 115 A CA -0.414 51.629 52.037 0.010 0.000 0.845 115 A CB 0.430 19.436 19.000 0.010 0.000 1.125 115 A HN 0.801 nan 8.150 nan 0.000 0.517 116 V N 2.447 122.369 119.914 0.013 0.000 2.588 116 V HA 0.589 4.709 4.120 -0.000 0.000 0.304 116 V C 1.011 177.115 176.094 0.017 0.000 1.042 116 V CA -0.407 61.901 62.300 0.015 0.000 0.877 116 V CB 1.628 33.460 31.823 0.015 0.000 0.996 116 V HN 1.176 nan 8.190 nan 0.000 0.425 117 G N 2.099 110.910 108.800 0.018 0.000 2.484 117 G HA2 0.232 4.192 3.960 -0.000 0.000 0.235 117 G HA3 0.232 4.192 3.960 -0.000 0.000 0.235 117 G C 0.839 175.754 174.900 0.025 0.000 1.282 117 G CA -0.026 45.087 45.100 0.021 0.000 0.857 117 G HN 0.785 nan 8.290 nan 0.000 0.571 118 I N 1.302 121.890 120.570 0.030 0.000 2.208 118 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 118 I C 2.773 178.910 176.117 0.033 0.000 1.097 118 I CA 1.443 62.764 61.300 0.034 0.000 1.363 118 I CB -0.074 37.953 38.000 0.044 0.000 1.051 118 I HN 0.615 nan 8.210 nan 0.000 0.413 119 R N 0.074 120.593 120.500 0.031 0.000 2.127 119 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 119 R C 2.147 178.463 176.300 0.027 0.000 1.134 119 R CA 1.521 57.639 56.100 0.029 0.000 0.975 119 R CB -0.386 29.929 30.300 0.025 0.000 0.865 119 R HN 0.521 nan 8.270 nan 0.000 0.447 120 E N 0.404 120.618 120.200 0.024 0.000 2.274 120 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 120 E C 1.665 178.279 176.600 0.022 0.000 0.996 120 E CA 0.648 57.061 56.400 0.021 0.000 0.840 120 E CB 0.156 29.867 29.700 0.018 0.000 0.772 120 E HN 0.347 nan 8.360 nan 0.000 0.491 121 L N 0.097 121.335 121.223 0.025 0.000 2.509 121 L HA 0.088 4.427 4.340 -0.000 0.000 0.222 121 L C 0.993 177.880 176.870 0.028 0.000 1.123 121 L CA 0.292 55.147 54.840 0.025 0.000 0.856 121 L CB 0.427 42.501 42.059 0.025 0.000 0.985 121 L HN 0.018 nan 8.230 nan 0.000 0.456 122 L N 1.826 123.069 121.223 0.032 0.000 2.551 122 L HA 0.319 4.659 4.340 -0.000 0.000 0.248 122 L C -2.275 174.618 176.870 0.039 0.000 1.509 122 L CA -1.380 53.483 54.840 0.039 0.000 0.842 122 L CB 1.389 43.477 42.059 0.048 0.000 1.087 122 L HN -0.117 nan 8.230 nan 0.000 0.512 123 P HA 0.056 nan 4.420 nan 0.000 0.269 123 P C 0.262 177.585 177.300 0.037 0.000 1.209 123 P CA 0.407 63.526 63.100 0.031 0.000 0.776 123 P CB 1.120 32.835 31.700 0.025 0.000 0.876 124 S N -0.372 115.348 115.700 0.035 0.000 3.549 124 S HA -0.152 4.318 4.470 -0.000 0.000 0.366 124 S C 0.980 175.616 174.600 0.060 0.000 1.012 124 S CA 0.831 59.055 58.200 0.040 0.000 1.141 124 S CB -1.973 61.250 63.200 0.038 0.000 0.910 124 S HN 1.021 nan 8.310 nan 0.000 0.471 125 G N 0.131 108.967 108.800 0.060 0.000 2.491 125 G HA2 0.358 4.318 3.960 -0.000 0.000 0.242 125 G HA3 0.358 4.318 3.960 -0.000 0.000 0.242 125 G C -0.390 174.581 174.900 0.119 0.000 1.266 125 G CA -0.472 44.682 45.100 0.091 0.000 0.844 125 G HN 0.506 nan 8.290 nan 0.000 0.571 126 Y N 2.346 122.672 120.300 0.043 0.000 2.402 126 Y HA 0.373 4.923 4.550 -0.000 0.000 0.333 126 Y C -0.068 175.880 175.900 0.080 0.000 1.076 126 Y CA -0.332 57.803 58.100 0.058 0.000 1.299 126 Y CB 0.902 39.400 38.460 0.064 0.000 1.197 126 Y HN 0.267 nan 8.280 nan 0.000 0.517 127 V N 8.224 127.846 119.914 -0.486 0.000 2.333 127 V HA 0.037 4.157 4.120 -0.000 0.000 0.274 127 V C -0.405 175.373 176.094 -0.527 0.000 1.028 127 V CA -0.919 61.182 62.300 -0.331 0.000 0.851 127 V CB -0.068 31.637 31.823 -0.198 0.000 1.000 127 V HN 0.850 nan 8.190 nan 0.000 0.456 128 W N 4.596 125.664 121.300 -0.386 0.000 2.190 128 W HA 0.364 5.023 4.660 -0.000 0.000 0.330 128 W C 0.471 176.914 176.519 -0.128 0.000 1.299 128 W CA 0.039 57.274 57.345 -0.184 0.000 1.215 128 W CB 0.614 30.128 29.460 0.090 0.000 1.147 128 W HN 0.681 nan 8.180 nan 0.000 0.563 129 E N 0.000 119.689 120.200 -0.851 0.000 2.725 129 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 129 E CA 0.000 55.932 56.400 -0.780 0.000 0.976 129 E CB 0.000 29.412 29.700 -0.480 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440