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 1f1c_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTEELRTFPI NAQGDTAVLS LKEIKKGQQV FNAACAQCHA LGVTRTNPDV DATA SEQUENCE NLSPEALALA TPPRDNIAAL VDYIKNPTTY DGFVEISELH PSLKSSDIFP DATA SEQUENCE KMRNISEDDL YNVAGYILLQ PKVRGEQWG 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.854 176.870 -0.027 0.000 1.165 3 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 3 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 4 T N -1.252 113.279 114.554 -0.038 0.000 2.791 4 T HA 0.097 4.450 4.350 0.006 0.000 0.323 4 T C 0.999 175.663 174.700 -0.061 0.000 1.082 4 T CA 0.364 62.438 62.100 -0.044 0.000 1.084 4 T CB 0.628 69.467 68.868 -0.049 0.000 0.992 4 T HN 0.633 nan 8.240 nan 0.000 0.547 5 E N 0.062 120.227 120.200 -0.058 0.000 2.338 5 E HA -0.118 4.235 4.350 0.006 0.000 0.197 5 E C 1.873 178.401 176.600 -0.120 0.000 1.007 5 E CA 0.750 57.107 56.400 -0.072 0.000 0.849 5 E CB -0.000 29.670 29.700 -0.049 0.000 0.774 5 E HN 0.783 nan 8.360 nan 0.000 0.506 6 E N 1.356 121.487 120.200 -0.115 0.000 2.028 6 E HA -0.119 4.234 4.350 0.006 0.000 0.190 6 E C 1.883 178.352 176.600 -0.217 0.000 0.984 6 E CA 0.946 57.261 56.400 -0.143 0.000 0.800 6 E CB -0.220 29.419 29.700 -0.102 0.000 0.758 6 E HN 0.203 nan 8.360 nan 0.000 0.448 7 L N -0.072 121.037 121.223 -0.190 0.000 2.191 7 L HA -0.072 4.272 4.340 0.006 0.000 0.212 7 L C 2.000 178.619 176.870 -0.418 0.000 1.103 7 L CA 1.096 55.801 54.840 -0.226 0.000 0.769 7 L CB -0.219 41.764 42.059 -0.126 0.000 0.908 7 L HN 0.012 nan 8.230 nan 0.000 0.438 8 R N -0.903 119.363 120.500 -0.390 0.000 2.363 8 R HA 0.086 4.430 4.340 0.006 0.000 0.236 8 R C -0.105 175.682 176.300 -0.855 0.000 0.966 8 R CA 0.014 55.811 56.100 -0.505 0.000 1.100 8 R CB 0.014 30.254 30.300 -0.100 0.000 1.125 8 R HN 0.070 nan 8.270 nan 0.000 0.514 9 T N 1.222 115.232 114.554 -0.907 0.000 2.743 9 T HA 0.420 4.773 4.350 0.006 0.000 0.292 9 T C -0.643 173.566 174.700 -0.818 0.000 0.972 9 T CA -0.169 61.562 62.100 -0.616 0.000 0.967 9 T CB 0.451 69.135 68.868 -0.306 0.000 0.926 9 T HN -0.061 nan 8.240 nan 0.000 0.459 10 F N 2.912 122.829 119.950 -0.055 0.000 2.611 10 F HA 0.558 5.089 4.527 0.006 0.000 0.324 10 F C -2.508 173.266 175.800 -0.043 0.000 1.061 10 F CA -3.223 54.738 58.000 -0.065 0.000 0.954 10 F CB 1.020 39.960 39.000 -0.100 0.000 1.301 10 F HN 0.237 nan 8.300 nan 0.000 0.482 11 P HA 0.231 nan 4.420 nan 0.000 0.282 11 P C 0.692 178.047 177.300 0.091 0.000 1.274 11 P CA 0.027 63.179 63.100 0.087 0.000 0.770 11 P CB 0.965 32.700 31.700 0.059 0.000 0.867 12 I N 2.574 123.195 120.570 0.086 0.000 2.617 12 I HA -0.082 4.092 4.170 0.006 0.000 0.256 12 I C 0.141 176.300 176.117 0.069 0.000 1.167 12 I CA 1.113 62.467 61.300 0.090 0.000 1.469 12 I CB 0.186 38.257 38.000 0.118 0.000 1.098 12 I HN 0.398 nan 8.210 nan 0.000 0.436 13 N N -0.265 118.468 118.700 0.056 0.000 3.157 13 N HA 0.341 5.085 4.740 0.006 0.000 0.291 13 N C 0.094 175.624 175.510 0.034 0.000 1.515 13 N CA -0.091 52.986 53.050 0.045 0.000 0.807 13 N CB 0.896 39.409 38.487 0.044 0.000 1.672 13 N HN -0.135 nan 8.380 nan 0.000 0.592 14 A N -1.209 121.628 122.820 0.028 0.000 2.208 14 A HA 0.010 4.333 4.320 0.006 0.000 0.209 14 A C 0.829 178.424 177.584 0.018 0.000 1.161 14 A CA 0.511 52.560 52.037 0.021 0.000 0.782 14 A CB -0.474 18.537 19.000 0.017 0.000 0.816 14 A HN 0.510 nan 8.150 nan 0.000 0.477 15 Q N -1.036 118.776 119.800 0.021 0.000 2.444 15 Q HA 0.170 4.514 4.340 0.006 0.000 0.206 15 Q C 1.267 177.277 176.000 0.016 0.000 0.948 15 Q CA 0.732 56.545 55.803 0.017 0.000 0.946 15 Q CB -0.102 28.647 28.738 0.018 0.000 1.027 15 Q HN 0.946 nan 8.270 nan 0.000 0.513 16 G N 0.853 109.665 108.800 0.019 0.000 2.175 16 G HA2 -0.207 3.757 3.960 0.006 0.000 0.244 16 G HA3 -0.207 3.757 3.960 0.006 0.000 0.244 16 G C -0.285 174.627 174.900 0.020 0.000 0.982 16 G CA -0.012 45.098 45.100 0.017 0.000 0.641 16 G HN 0.341 nan 8.290 nan 0.000 0.527 17 D N 1.690 122.105 120.400 0.026 0.000 2.449 17 D HA 0.458 5.102 4.640 0.006 0.000 0.236 17 D C 1.163 177.485 176.300 0.037 0.000 1.149 17 D CA 1.411 55.429 54.000 0.030 0.000 0.878 17 D CB 0.946 41.769 40.800 0.037 0.000 1.198 17 D HN 0.548 nan 8.370 nan 0.000 0.446 18 T N -1.902 112.671 114.554 0.032 0.000 2.918 18 T HA 0.809 5.163 4.350 0.006 0.000 0.286 18 T C -0.548 174.184 174.700 0.053 0.000 1.026 18 T CA -1.031 61.089 62.100 0.033 0.000 1.031 18 T CB 1.942 70.809 68.868 -0.002 0.000 1.046 18 T HN 0.369 nan 8.240 nan 0.000 0.479 19 A N 1.439 124.304 122.820 0.076 0.000 2.455 19 A HA 0.692 5.016 4.320 0.006 0.000 0.300 19 A C -0.886 176.759 177.584 0.101 0.000 1.040 19 A CA -0.857 51.249 52.037 0.115 0.000 0.697 19 A CB 1.764 20.877 19.000 0.188 0.000 1.265 19 A HN 0.867 nan 8.150 nan 0.000 0.407 20 V N 3.294 123.260 119.914 0.087 0.000 2.328 20 V HA 0.344 4.467 4.120 0.006 0.000 0.278 20 V C -0.435 175.740 176.094 0.134 0.000 1.021 20 V CA -0.330 62.000 62.300 0.050 0.000 0.838 20 V CB 0.558 32.386 31.823 0.009 0.000 0.999 20 V HN 0.727 nan 8.190 nan 0.000 0.447 21 L N 4.398 125.744 121.223 0.204 0.000 2.375 21 L HA 0.470 4.813 4.340 0.006 0.000 0.271 21 L C 0.913 177.878 176.870 0.159 0.000 1.107 21 L CA 0.664 55.640 54.840 0.226 0.000 0.806 21 L CB 1.686 43.885 42.059 0.233 0.000 1.146 21 L HN 0.832 nan 8.230 nan 0.000 0.447 22 S N 1.680 117.465 115.700 0.142 0.000 2.592 22 S HA 0.181 4.655 4.470 0.006 0.000 0.271 22 S C 0.972 175.626 174.600 0.090 0.000 1.326 22 S CA -0.559 57.698 58.200 0.096 0.000 1.024 22 S CB 0.662 63.912 63.200 0.083 0.000 0.921 22 S HN 0.569 nan 8.310 nan 0.000 0.527 23 L N 1.904 123.166 121.223 0.065 0.000 2.083 23 L HA 0.010 4.353 4.340 0.006 0.000 0.209 23 L C 2.450 179.351 176.870 0.051 0.000 1.083 23 L CA 1.951 56.825 54.840 0.057 0.000 0.752 23 L CB -1.089 40.992 42.059 0.038 0.000 0.899 23 L HN 0.987 nan 8.230 nan 0.000 0.433 24 K N -0.339 120.090 120.400 0.048 0.000 2.063 24 K HA -0.236 4.088 4.320 0.006 0.000 0.208 24 K C 1.922 178.551 176.600 0.048 0.000 1.048 24 K CA 2.043 58.355 56.287 0.041 0.000 0.928 24 K CB -0.132 32.392 32.500 0.039 0.000 0.713 24 K HN 0.524 nan 8.250 nan 0.000 0.442 25 E N 0.339 120.583 120.200 0.072 0.000 2.110 25 E HA -0.184 4.170 4.350 0.006 0.000 0.193 25 E C 2.045 178.677 176.600 0.054 0.000 0.988 25 E CA 1.381 57.835 56.400 0.089 0.000 0.804 25 E CB -0.106 29.688 29.700 0.156 0.000 0.745 25 E HN 0.387 nan 8.360 nan 0.000 0.458 26 I N 1.050 121.650 120.570 0.049 0.000 2.315 26 I HA -0.235 3.938 4.170 0.006 0.000 0.248 26 I C 2.282 178.408 176.117 0.015 0.000 1.117 26 I CA 0.786 62.111 61.300 0.042 0.000 1.404 26 I CB -0.174 37.869 38.000 0.072 0.000 1.071 26 I HN -0.021 nan 8.210 nan 0.000 0.419 27 K N 1.287 121.692 120.400 0.010 0.000 2.097 27 K HA -0.155 4.168 4.320 0.006 0.000 0.206 27 K C 2.018 178.587 176.600 -0.052 0.000 1.049 27 K CA 1.394 57.669 56.287 -0.021 0.000 0.933 27 K CB -0.250 32.250 32.500 -0.001 0.000 0.717 27 K HN 0.379 nan 8.250 nan 0.000 0.442 28 K N -0.444 119.943 120.400 -0.021 0.000 2.155 28 K HA -0.040 4.284 4.320 0.006 0.000 0.203 28 K C 2.208 178.785 176.600 -0.039 0.000 1.052 28 K CA 1.049 57.326 56.287 -0.017 0.000 0.948 28 K CB -0.178 32.333 32.500 0.018 0.000 0.728 28 K HN 0.205 nan 8.250 nan 0.000 0.448 29 G N 1.323 110.096 108.800 -0.044 0.000 2.418 29 G HA2 -0.314 3.650 3.960 0.006 0.000 0.217 29 G HA3 -0.314 3.650 3.960 0.006 0.000 0.217 29 G C 1.393 176.156 174.900 -0.228 0.000 1.158 29 G CA 0.560 45.632 45.100 -0.046 0.000 0.771 29 G HN 0.313 nan 8.290 nan 0.000 0.545 30 Q N -0.208 119.271 119.800 -0.535 0.000 2.061 30 Q HA -0.208 4.136 4.340 0.006 0.000 0.204 30 Q C 2.637 178.430 176.000 -0.344 0.000 0.984 30 Q CA 1.847 57.059 55.803 -0.984 0.000 0.846 30 Q CB -0.180 28.107 28.738 -0.751 0.000 0.902 30 Q HN 0.627 nan 8.270 nan 0.000 0.421 31 Q N -0.557 119.138 119.800 -0.174 0.000 2.002 31 Q HA -0.182 4.162 4.340 0.006 0.000 0.204 31 Q C 2.213 178.201 176.000 -0.020 0.000 0.988 31 Q CA 2.096 57.860 55.803 -0.065 0.000 0.843 31 Q CB -0.126 28.589 28.738 -0.039 0.000 0.908 31 Q HN 0.270 nan 8.270 nan 0.000 0.420 32 V N 0.504 120.413 119.914 -0.007 0.000 2.332 32 V HA -0.271 3.853 4.120 0.006 0.000 0.248 32 V C 1.903 178.026 176.094 0.048 0.000 1.055 32 V CA 1.931 64.246 62.300 0.025 0.000 1.038 32 V CB -0.634 31.216 31.823 0.046 0.000 0.651 32 V HN 0.325 nan 8.190 nan 0.000 0.450 33 F N 1.815 121.720 119.950 -0.075 0.000 2.075 33 F HA -0.194 4.337 4.527 0.006 0.000 0.297 33 F C 2.371 178.180 175.800 0.014 0.000 1.113 33 F CA 2.065 60.064 58.000 -0.002 0.000 1.218 33 F CB -0.399 38.605 39.000 0.006 0.000 0.984 33 F HN 0.178 nan 8.300 nan 0.000 0.472 34 N N 0.514 119.336 118.700 0.204 0.000 2.348 34 N HA -0.140 4.604 4.740 0.006 0.000 0.185 34 N C 1.731 177.247 175.510 0.010 0.000 1.019 34 N CA 1.232 54.359 53.050 0.129 0.000 0.880 34 N CB -0.548 38.002 38.487 0.105 0.000 0.965 34 N HN 0.470 nan 8.380 nan 0.000 0.437 35 A N -0.097 122.714 122.820 -0.016 0.000 1.943 35 A HA 0.380 4.704 4.320 0.006 0.000 0.213 35 A C 1.947 179.495 177.584 -0.061 0.000 1.181 35 A CA 1.207 53.228 52.037 -0.026 0.000 0.653 35 A CB -0.074 18.920 19.000 -0.010 0.000 0.833 35 A HN 0.252 nan 8.150 nan 0.000 0.451 36 A N -2.196 120.561 122.820 -0.105 0.000 2.382 36 A HA 0.340 4.664 4.320 0.006 0.000 0.228 36 A C 1.411 178.843 177.584 -0.254 0.000 1.217 36 A CA 0.981 52.934 52.037 -0.141 0.000 0.923 36 A CB -0.281 18.661 19.000 -0.096 0.000 0.979 36 A HN 0.586 nan 8.150 nan 0.000 0.515 37 C N -2.414 116.643 119.300 -0.405 0.000 3.480 37 C HA 0.460 4.923 4.460 0.006 0.000 0.480 37 C C 2.606 177.296 174.990 -0.501 0.000 1.410 37 C CA 0.115 58.797 59.018 -0.560 0.000 2.172 37 C CB -0.278 26.828 27.740 -1.057 0.000 3.162 37 C HN 0.596 nan 8.230 nan 0.000 0.635 38 A N 1.204 123.770 122.820 -0.423 0.000 2.131 38 A HA -0.269 4.055 4.320 0.006 0.000 0.220 38 A C 2.204 179.746 177.584 -0.069 0.000 1.158 38 A CA 1.960 53.941 52.037 -0.093 0.000 0.665 38 A CB -0.732 18.305 19.000 0.062 0.000 0.795 38 A HN 0.756 nan 8.150 nan 0.000 0.460 39 Q N -0.926 118.799 119.800 -0.125 0.000 2.124 39 Q HA -0.195 4.149 4.340 0.006 0.000 0.202 39 Q C 1.244 177.159 176.000 -0.141 0.000 0.977 39 Q CA 2.073 57.812 55.803 -0.105 0.000 0.850 39 Q CB -0.189 28.487 28.738 -0.104 0.000 0.901 39 Q HN 0.673 nan 8.270 nan 0.000 0.429 40 C N -0.861 118.293 119.300 -0.244 0.000 3.491 40 C HA 0.309 4.773 4.460 0.006 0.000 0.298 40 C C 0.676 175.398 174.990 -0.446 0.000 1.424 40 C CA -0.611 58.196 59.018 -0.352 0.000 1.772 40 C CB -0.185 27.272 27.740 -0.471 0.000 2.447 40 C HN 0.480 nan 8.230 nan 0.000 0.670 41 H N 0.516 119.538 119.070 -0.081 0.000 2.916 41 H HA 0.403 4.962 4.556 0.005 0.000 0.262 41 H C 0.956 176.330 175.328 0.076 0.000 1.178 41 H CA 0.179 56.218 56.048 -0.016 0.000 1.090 41 H CB 0.025 29.823 29.762 0.061 0.000 1.657 41 H HN 0.380 nan 8.280 nan 0.000 0.601 42 A N 1.162 124.079 122.820 0.162 0.000 2.565 42 A HA 0.140 4.464 4.320 0.006 0.000 0.237 42 A C 0.953 178.544 177.584 0.012 0.000 1.053 42 A CA 0.121 52.274 52.037 0.194 0.000 0.755 42 A CB -0.056 19.016 19.000 0.120 0.000 0.980 42 A HN 0.469 nan 8.150 nan 0.000 0.506 43 L N 0.681 121.901 121.223 -0.005 0.000 4.496 43 L HA -0.216 4.127 4.340 0.006 0.000 0.419 43 L C 1.452 177.729 176.870 -0.988 0.000 1.139 43 L CA 1.760 56.472 54.840 -0.213 0.000 0.975 43 L CB -1.788 40.221 42.059 -0.084 0.000 2.099 43 L HN 2.392 nan 8.230 nan 0.000 0.818 44 G N -2.005 105.795 108.800 -1.666 0.000 2.160 44 G HA2 -0.217 3.747 3.960 0.006 0.000 0.251 44 G HA3 -0.217 3.747 3.960 0.006 0.000 0.251 44 G C 0.284 174.715 174.900 -0.782 0.000 1.008 44 G CA 0.525 44.404 45.100 -2.035 0.000 0.724 44 G HN 0.642 nan 8.290 nan 0.000 0.514 45 V N -0.647 119.042 119.914 -0.376 0.000 3.302 45 V HA 0.885 5.008 4.120 0.006 0.000 0.316 45 V C 0.478 176.617 176.094 0.075 0.000 1.111 45 V CA 0.284 62.489 62.300 -0.158 0.000 1.029 45 V CB 2.196 33.940 31.823 -0.131 0.000 1.170 45 V HN 0.321 nan 8.190 nan 0.000 0.452 46 T N 2.819 117.390 114.554 0.028 0.000 3.009 46 T HA 0.351 4.704 4.350 0.006 0.000 0.346 46 T C 0.834 175.490 174.700 -0.073 0.000 1.092 46 T CA -0.376 61.735 62.100 0.018 0.000 1.080 46 T CB 0.928 69.850 68.868 0.091 0.000 1.037 46 T HN 0.633 nan 8.240 nan 0.000 0.487 47 R N 1.497 121.923 120.500 -0.124 0.000 2.133 47 R HA -0.152 4.192 4.340 0.006 0.000 0.245 47 R C 2.127 178.384 176.300 -0.072 0.000 1.137 47 R CA 2.336 58.379 56.100 -0.095 0.000 0.947 47 R CB -0.326 29.909 30.300 -0.107 0.000 0.865 47 R HN 0.649 nan 8.270 nan 0.000 0.437 48 T N -2.701 111.809 114.554 -0.074 0.000 3.163 48 T HA 0.108 4.461 4.350 0.006 0.000 0.252 48 T C 0.296 174.975 174.700 -0.035 0.000 1.056 48 T CA -0.207 61.865 62.100 -0.047 0.000 0.947 48 T CB 0.160 69.005 68.868 -0.038 0.000 1.016 48 T HN 0.013 nan 8.240 nan 0.000 0.554 49 N N 1.404 120.079 118.700 -0.041 0.000 2.839 49 N HA 0.217 4.961 4.740 0.006 0.000 0.230 49 N C -2.445 173.029 175.510 -0.060 0.000 1.388 49 N CA -1.579 51.446 53.050 -0.042 0.000 0.747 49 N CB 1.861 40.331 38.487 -0.027 0.000 1.411 49 N HN -0.066 nan 8.380 nan 0.000 0.556 50 P HA -0.154 nan 4.420 nan 0.000 0.216 50 P C 0.562 177.803 177.300 -0.099 0.000 1.154 50 P CA 1.279 64.336 63.100 -0.072 0.000 0.865 50 P CB 0.582 32.246 31.700 -0.059 0.000 0.789 51 D N 0.029 120.356 120.400 -0.123 0.000 2.117 51 D HA -0.062 4.581 4.640 0.006 0.000 0.197 51 D C 0.972 177.097 176.300 -0.291 0.000 0.987 51 D CA 0.892 54.783 54.000 -0.180 0.000 0.829 51 D CB -0.451 40.239 40.800 -0.184 0.000 0.961 51 D HN 0.094 nan 8.370 nan 0.000 0.460 52 V N 2.640 122.361 119.914 -0.321 0.000 1.973 52 V HA 0.064 4.187 4.120 0.006 0.000 0.255 52 V C 0.426 176.429 176.094 -0.151 0.000 1.605 52 V CA -0.341 61.728 62.300 -0.386 0.000 1.542 52 V CB -1.004 30.642 31.823 -0.296 0.000 1.504 52 V HN -0.006 nan 8.190 nan 0.000 0.505 53 N N 1.534 120.149 118.700 -0.141 0.000 2.374 53 N HA 0.427 5.171 4.740 0.006 0.000 0.284 53 N C 0.631 176.075 175.510 -0.109 0.000 1.280 53 N CA -0.365 52.622 53.050 -0.106 0.000 0.963 53 N CB 0.581 38.991 38.487 -0.128 0.000 1.141 53 N HN 0.346 nan 8.380 nan 0.000 0.565 54 L N -0.067 121.060 121.223 -0.160 0.000 2.818 54 L HA 0.264 4.608 4.340 0.006 0.000 0.243 54 L C 0.159 177.113 176.870 0.140 0.000 1.185 54 L CA -0.151 54.661 54.840 -0.047 0.000 0.988 54 L CB -0.318 41.723 42.059 -0.030 0.000 1.292 54 L HN 0.449 nan 8.230 nan 0.000 0.519 55 S N -0.654 115.064 115.700 0.030 0.000 2.601 55 S HA 0.279 4.752 4.470 0.006 0.000 0.271 55 S C -1.317 173.349 174.600 0.109 0.000 1.305 55 S CA -1.125 57.151 58.200 0.126 0.000 1.022 55 S CB 1.068 64.290 63.200 0.037 0.000 0.940 55 S HN -0.034 nan 8.310 nan 0.000 0.525 56 P HA -0.242 nan 4.420 nan 0.000 0.215 56 P C 1.484 178.817 177.300 0.054 0.000 1.157 56 P CA 1.684 64.822 63.100 0.062 0.000 0.874 56 P CB -0.118 31.610 31.700 0.047 0.000 0.790 57 E N 0.937 121.168 120.200 0.052 0.000 2.038 57 E HA -0.209 4.144 4.350 0.006 0.000 0.195 57 E C 2.177 178.823 176.600 0.076 0.000 1.000 57 E CA 1.726 58.157 56.400 0.051 0.000 0.803 57 E CB -1.365 28.359 29.700 0.040 0.000 0.750 57 E HN 0.164 nan 8.360 nan 0.000 0.448 58 A N 2.054 124.917 122.820 0.072 0.000 1.877 58 A HA -0.108 4.216 4.320 0.006 0.000 0.216 58 A C 2.523 180.232 177.584 0.207 0.000 1.186 58 A CA 1.489 53.597 52.037 0.118 0.000 0.620 58 A CB -0.844 18.159 19.000 0.006 0.000 0.822 58 A HN 0.245 nan 8.150 nan 0.000 0.443 59 L N -0.788 120.501 121.223 0.110 0.000 2.012 59 L HA -0.244 4.100 4.340 0.006 0.000 0.210 59 L C 3.098 180.000 176.870 0.052 0.000 1.073 59 L CA 1.251 56.135 54.840 0.072 0.000 0.748 59 L CB -0.599 41.475 42.059 0.026 0.000 0.891 59 L HN 0.456 nan 8.230 nan 0.000 0.431 60 A N -0.590 122.260 122.820 0.050 0.000 2.019 60 A HA -0.143 4.181 4.320 0.006 0.000 0.219 60 A C 1.876 179.470 177.584 0.018 0.000 1.164 60 A CA 1.352 53.406 52.037 0.028 0.000 0.644 60 A CB -0.378 18.640 19.000 0.030 0.000 0.805 60 A HN 0.308 nan 8.150 nan 0.000 0.449 61 L N -0.797 120.461 121.223 0.060 0.000 2.611 61 L HA 0.341 4.685 4.340 0.006 0.000 0.229 61 L C 1.337 178.090 176.870 -0.195 0.000 1.137 61 L CA 0.201 55.062 54.840 0.034 0.000 0.901 61 L CB -1.053 41.102 42.059 0.159 0.000 1.098 61 L HN 0.355 nan 8.230 nan 0.000 0.456 62 A N -1.076 121.575 122.820 -0.282 0.000 2.280 62 A HA 0.589 4.912 4.320 0.006 0.000 0.268 62 A C 0.132 177.489 177.584 -0.379 0.000 1.111 62 A CA -0.070 51.552 52.037 -0.691 0.000 0.814 62 A CB 0.165 19.000 19.000 -0.275 0.000 1.093 62 A HN 0.207 nan 8.150 nan 0.000 0.498 63 T N 2.576 116.937 114.554 -0.322 0.000 2.892 63 T HA 0.536 4.889 4.350 0.006 0.000 0.311 63 T C -2.702 171.971 174.700 -0.044 0.000 1.033 63 T CA -0.589 61.427 62.100 -0.139 0.000 0.991 63 T CB 1.283 70.086 68.868 -0.109 0.000 0.981 63 T HN 0.456 nan 8.240 nan 0.000 0.457 64 P HA 0.390 nan 4.420 nan 0.000 0.277 64 P C -2.705 174.573 177.300 -0.037 0.000 1.271 64 P CA -1.891 61.195 63.100 -0.024 0.000 0.795 64 P CB -0.287 31.415 31.700 0.003 0.000 1.101 65 P HA 0.051 nan 4.420 nan 0.000 0.264 65 P C 0.202 177.495 177.300 -0.011 0.000 1.183 65 P CA 0.469 63.551 63.100 -0.030 0.000 0.763 65 P CB 0.208 31.899 31.700 -0.015 0.000 0.807 66 R N 2.308 122.799 120.500 -0.016 0.000 2.694 66 R HA 0.093 4.436 4.340 0.006 0.000 0.334 66 R C -0.062 176.229 176.300 -0.016 0.000 1.143 66 R CA 0.122 56.213 56.100 -0.015 0.000 1.073 66 R CB -0.484 29.776 30.300 -0.067 0.000 1.366 66 R HN 0.517 nan 8.270 nan 0.000 0.577 67 D N -0.016 120.381 120.400 -0.004 0.000 2.395 67 D HA -0.014 4.630 4.640 0.006 0.000 0.226 67 D C -0.032 176.270 176.300 0.003 0.000 1.146 67 D CA -0.281 53.719 54.000 -0.001 0.000 0.830 67 D CB -0.066 40.740 40.800 0.010 0.000 0.958 67 D HN 0.141 nan 8.370 nan 0.000 0.501 68 N N -0.220 118.480 118.700 -0.000 0.000 2.396 68 N HA 0.175 4.918 4.740 0.006 0.000 0.275 68 N C 0.595 176.098 175.510 -0.011 0.000 1.218 68 N CA -0.740 52.315 53.050 0.007 0.000 0.812 68 N CB 1.358 39.860 38.487 0.025 0.000 1.592 68 N HN -0.171 nan 8.380 nan 0.000 0.480 69 I N 0.951 121.504 120.570 -0.028 0.000 2.145 69 I HA -0.360 3.813 4.170 0.006 0.000 0.244 69 I C 2.536 178.664 176.117 0.018 0.000 1.075 69 I CA 2.419 63.686 61.300 -0.055 0.000 1.332 69 I CB -0.404 37.541 38.000 -0.091 0.000 1.033 69 I HN 0.788 nan 8.210 nan 0.000 0.410 70 A N 0.551 123.401 122.820 0.049 0.000 1.902 70 A HA -0.166 4.158 4.320 0.006 0.000 0.217 70 A C 2.543 180.164 177.584 0.061 0.000 1.181 70 A CA 1.952 54.029 52.037 0.066 0.000 0.623 70 A CB -0.884 18.153 19.000 0.062 0.000 0.818 70 A HN 0.457 nan 8.150 nan 0.000 0.443 71 A N -0.424 122.426 122.820 0.050 0.000 1.902 71 A HA -0.006 4.317 4.320 0.006 0.000 0.217 71 A C 2.178 179.815 177.584 0.089 0.000 1.181 71 A CA 1.447 53.520 52.037 0.061 0.000 0.623 71 A CB -0.546 18.479 19.000 0.041 0.000 0.818 71 A HN 0.469 nan 8.150 nan 0.000 0.443 72 L N -0.618 120.641 121.223 0.060 0.000 2.056 72 L HA -0.134 4.210 4.340 0.006 0.000 0.207 72 L C 2.518 179.465 176.870 0.128 0.000 1.078 72 L CA 0.918 55.804 54.840 0.077 0.000 0.749 72 L CB -0.483 41.582 42.059 0.010 0.000 0.901 72 L HN 0.245 nan 8.230 nan 0.000 0.433 73 V N 0.073 120.045 119.914 0.096 0.000 2.343 73 V HA -0.318 3.805 4.120 0.006 0.000 0.247 73 V C 2.205 178.360 176.094 0.102 0.000 1.051 73 V CA 2.141 64.504 62.300 0.105 0.000 1.036 73 V CB -0.496 31.390 31.823 0.105 0.000 0.654 73 V HN 0.505 nan 8.190 nan 0.000 0.451 74 D N -0.897 119.560 120.400 0.094 0.000 2.117 74 D HA -0.268 4.375 4.640 0.006 0.000 0.197 74 D C 2.021 178.354 176.300 0.054 0.000 0.987 74 D CA 1.577 55.617 54.000 0.066 0.000 0.829 74 D CB -0.282 40.555 40.800 0.062 0.000 0.961 74 D HN 0.509 nan 8.370 nan 0.000 0.460 75 Y N 0.696 120.998 120.300 0.003 0.000 2.114 75 Y HA -0.181 4.374 4.550 0.008 0.000 0.282 75 Y C 2.115 178.006 175.900 -0.016 0.000 1.165 75 Y CA 1.833 59.921 58.100 -0.020 0.000 1.148 75 Y CB -0.240 38.207 38.460 -0.023 0.000 0.972 75 Y HN 0.064 nan 8.280 nan 0.000 0.504 76 I N -0.179 120.479 120.570 0.147 0.000 2.315 76 I HA -0.280 3.893 4.170 0.006 0.000 0.248 76 I C 2.138 178.264 176.117 0.015 0.000 1.117 76 I CA 1.457 62.823 61.300 0.111 0.000 1.404 76 I CB -0.352 37.742 38.000 0.157 0.000 1.071 76 I HN 0.140 nan 8.210 nan 0.000 0.419 77 K N 0.271 120.675 120.400 0.007 0.000 2.155 77 K HA -0.049 4.275 4.320 0.006 0.000 0.203 77 K C 0.858 177.429 176.600 -0.049 0.000 1.052 77 K CA 0.851 57.136 56.287 -0.003 0.000 0.948 77 K CB -0.024 32.485 32.500 0.014 0.000 0.728 77 K HN 0.259 nan 8.250 nan 0.000 0.448 78 N N 0.630 119.260 118.700 -0.116 0.000 2.716 78 N HA 0.180 4.924 4.740 0.006 0.000 0.245 78 N C -2.984 172.323 175.510 -0.339 0.000 1.495 78 N CA -1.487 51.469 53.050 -0.157 0.000 0.759 78 N CB 1.150 39.583 38.487 -0.090 0.000 1.261 78 N HN -0.214 nan 8.380 nan 0.000 0.515 79 P HA 0.016 nan 4.420 nan 0.000 0.265 79 P C -0.604 176.381 177.300 -0.526 0.000 1.193 79 P CA 0.486 63.018 63.100 -0.947 0.000 0.765 79 P CB 0.923 32.167 31.700 -0.760 0.000 0.823 80 T N -1.245 113.033 114.554 -0.461 0.000 2.896 80 T HA 0.560 4.914 4.350 0.006 0.000 0.297 80 T C -0.021 174.697 174.700 0.029 0.000 1.108 80 T CA -0.801 61.217 62.100 -0.136 0.000 1.004 80 T CB 0.656 69.488 68.868 -0.059 0.000 1.159 80 T HN 0.349 nan 8.240 nan 0.000 0.499 81 T N 0.662 115.220 114.554 0.007 0.000 2.716 81 T HA 0.041 4.395 4.350 0.006 0.000 0.335 81 T C 0.884 175.691 174.700 0.178 0.000 1.081 81 T CA -0.190 61.955 62.100 0.076 0.000 1.073 81 T CB -0.103 68.755 68.868 -0.016 0.000 0.993 81 T HN 0.633 nan 8.240 nan 0.000 0.547 82 Y N 1.924 122.263 120.300 0.065 0.000 2.165 82 Y HA -0.156 4.397 4.550 0.005 0.000 0.286 82 Y C 2.173 178.122 175.900 0.082 0.000 1.155 82 Y CA 2.308 60.448 58.100 0.067 0.000 1.164 82 Y CB -0.684 37.804 38.460 0.047 0.000 0.978 82 Y HN 0.853 nan 8.280 nan 0.000 0.513 83 D N -0.924 119.551 120.400 0.125 0.000 2.371 83 D HA 0.023 4.666 4.640 0.006 0.000 0.234 83 D C 1.669 178.044 176.300 0.125 0.000 1.049 83 D CA 0.780 54.838 54.000 0.097 0.000 0.907 83 D CB -1.183 39.765 40.800 0.247 0.000 0.891 83 D HN 0.407 nan 8.370 nan 0.000 0.531 84 G N 0.625 109.473 108.800 0.080 0.000 2.361 84 G HA2 -0.339 3.624 3.960 0.006 0.000 0.294 84 G HA3 -0.339 3.624 3.960 0.006 0.000 0.294 84 G C 0.314 175.304 174.900 0.150 0.000 1.004 84 G CA 0.857 46.008 45.100 0.085 0.000 0.870 84 G HN 0.608 nan 8.290 nan 0.000 0.510 85 F N -1.562 118.393 119.950 0.008 0.000 2.746 85 F HA 0.663 5.191 4.527 0.001 0.000 0.320 85 F C -0.045 175.759 175.800 0.007 0.000 1.097 85 F CA -0.803 57.200 58.000 0.004 0.000 1.195 85 F CB 0.821 39.824 39.000 0.004 0.000 1.056 85 F HN 0.064 nan 8.300 nan 0.000 0.562 86 V N 1.970 121.632 119.914 -0.420 0.000 2.483 86 V HA 0.246 4.370 4.120 0.006 0.000 0.297 86 V C -0.483 175.505 176.094 -0.176 0.000 1.027 86 V CA -0.941 61.131 62.300 -0.381 0.000 0.855 86 V CB 1.598 33.112 31.823 -0.516 0.000 0.995 86 V HN 0.231 nan 8.190 nan 0.000 0.424 87 E N 4.592 124.725 120.200 -0.112 0.000 2.257 87 E HA 0.272 4.626 4.350 0.006 0.000 0.278 87 E C 0.423 176.978 176.600 -0.075 0.000 1.049 87 E CA -0.228 56.119 56.400 -0.088 0.000 0.876 87 E CB 0.689 30.354 29.700 -0.058 0.000 1.035 87 E HN 0.762 nan 8.360 nan 0.000 0.419 88 I N 1.953 122.475 120.570 -0.080 0.000 3.654 88 I HA 0.186 4.359 4.170 0.006 0.000 0.337 88 I C 0.995 177.127 176.117 0.025 0.000 1.568 88 I CA -0.411 60.877 61.300 -0.021 0.000 1.115 88 I CB 0.433 38.435 38.000 0.003 0.000 1.300 88 I HN 0.303 nan 8.210 nan 0.000 0.471 89 S N 0.957 116.655 115.700 -0.004 0.000 2.447 89 S HA -0.206 4.268 4.470 0.006 0.000 0.233 89 S C 1.695 176.358 174.600 0.105 0.000 1.006 89 S CA 1.202 59.426 58.200 0.039 0.000 0.957 89 S CB -0.454 62.745 63.200 -0.001 0.000 0.773 89 S HN 0.813 nan 8.310 nan 0.000 0.507 90 E N 1.099 121.344 120.200 0.076 0.000 2.204 90 E HA -0.021 4.332 4.350 0.006 0.000 0.194 90 E C 1.739 178.414 176.600 0.125 0.000 0.989 90 E CA 0.991 57.437 56.400 0.077 0.000 0.824 90 E CB -0.345 29.377 29.700 0.037 0.000 0.756 90 E HN 0.563 nan 8.360 nan 0.000 0.477 91 L N -0.375 120.948 121.223 0.168 0.000 2.781 91 L HA 0.221 4.565 4.340 0.006 0.000 0.245 91 L C 0.752 177.827 176.870 0.342 0.000 1.118 91 L CA -0.320 54.654 54.840 0.223 0.000 0.918 91 L CB 0.688 42.828 42.059 0.135 0.000 1.246 91 L HN 0.236 nan 8.230 nan 0.000 0.526 92 H N 1.276 120.439 119.070 0.154 0.000 2.469 92 H HA 0.343 4.903 4.556 0.005 0.000 0.342 92 H C -2.588 172.637 175.328 -0.171 0.000 1.115 92 H CA -2.182 53.855 56.048 -0.018 0.000 1.204 92 H CB 2.329 32.082 29.762 -0.015 0.000 1.492 92 H HN -0.248 nan 8.280 nan 0.000 0.499 93 P HA -0.037 nan 4.420 nan 0.000 0.261 93 P C -0.817 176.460 177.300 -0.038 0.000 1.173 93 P CA 0.789 63.440 63.100 -0.748 0.000 0.760 93 P CB 0.596 31.715 31.700 -0.968 0.000 0.783 94 S N 1.712 117.435 115.700 0.038 0.000 2.655 94 S HA 0.287 4.760 4.470 0.006 0.000 0.266 94 S C 0.357 175.003 174.600 0.075 0.000 1.149 94 S CA -0.855 57.386 58.200 0.067 0.000 0.818 94 S CB 0.296 63.529 63.200 0.056 0.000 1.130 94 S HN 0.137 nan 8.310 nan 0.000 0.476 95 L N 0.908 122.164 121.223 0.055 0.000 2.395 95 L HA 0.156 4.500 4.340 0.006 0.000 0.218 95 L C 2.054 178.956 176.870 0.053 0.000 1.130 95 L CA 1.159 56.031 54.840 0.052 0.000 0.826 95 L CB -0.387 41.695 42.059 0.038 0.000 0.941 95 L HN 0.821 nan 8.230 nan 0.000 0.451 96 K N -1.742 118.689 120.400 0.052 0.000 2.397 96 K HA 0.107 4.430 4.320 0.006 0.000 0.202 96 K C 1.239 177.880 176.600 0.069 0.000 1.022 96 K CA 0.263 56.577 56.287 0.046 0.000 1.141 96 K CB 0.549 33.067 32.500 0.029 0.000 0.857 96 K HN -0.059 nan 8.250 nan 0.000 0.514 97 S N 0.755 116.524 115.700 0.115 0.000 2.666 97 S HA 0.015 4.489 4.470 0.006 0.000 0.239 97 S C 1.265 175.998 174.600 0.222 0.000 1.031 97 S CA 0.034 58.349 58.200 0.192 0.000 1.015 97 S CB 0.150 63.541 63.200 0.317 0.000 0.981 97 S HN 0.451 nan 8.310 nan 0.000 0.547 98 S N 0.912 116.699 115.700 0.145 0.000 2.528 98 S HA -0.120 4.353 4.470 0.006 0.000 0.244 98 S C 0.938 175.568 174.600 0.050 0.000 0.982 98 S CA 1.323 59.596 58.200 0.121 0.000 0.953 98 S CB -0.613 62.633 63.200 0.077 0.000 0.754 98 S HN 0.574 nan 8.310 nan 0.000 0.529 99 D N 2.851 123.254 120.400 0.006 0.000 2.097 99 D HA -0.039 4.604 4.640 0.006 0.000 0.197 99 D C 1.808 178.031 176.300 -0.128 0.000 0.984 99 D CA 1.554 55.525 54.000 -0.050 0.000 0.826 99 D CB -0.376 40.392 40.800 -0.053 0.000 0.973 99 D HN 0.751 nan 8.370 nan 0.000 0.460 100 I N -3.343 117.066 120.570 -0.269 0.000 3.883 100 I HA 0.243 4.416 4.170 0.006 0.000 0.326 100 I C -0.459 175.193 176.117 -0.776 0.000 1.283 100 I CA 0.004 60.985 61.300 -0.532 0.000 1.161 100 I CB 0.138 37.711 38.000 -0.711 0.000 1.012 100 I HN -0.251 nan 8.210 nan 0.000 0.421 101 F N 1.898 121.831 119.950 -0.028 0.000 2.769 101 F HA 0.458 4.988 4.527 0.005 0.000 0.358 101 F C -1.926 173.859 175.800 -0.025 0.000 1.285 101 F CA -2.491 55.488 58.000 -0.035 0.000 1.199 101 F CB 0.687 39.660 39.000 -0.044 0.000 1.558 101 F HN -0.196 nan 8.300 nan 0.000 0.583 102 P HA -0.243 nan 4.420 nan 0.000 0.218 102 P C 1.452 178.790 177.300 0.063 0.000 1.154 102 P CA 1.557 64.690 63.100 0.055 0.000 0.872 102 P CB 0.307 32.023 31.700 0.028 0.000 0.790 103 K N -1.449 118.996 120.400 0.074 0.000 2.574 103 K HA 0.043 4.366 4.320 0.006 0.000 0.193 103 K C 1.272 177.899 176.600 0.045 0.000 1.035 103 K CA 0.823 57.138 56.287 0.046 0.000 0.982 103 K CB -0.357 32.159 32.500 0.027 0.000 0.795 103 K HN 0.281 nan 8.250 nan 0.000 0.491 104 M N -0.564 119.078 119.600 0.071 0.000 2.371 104 M HA 0.121 4.605 4.480 0.006 0.000 0.246 104 M C 1.293 177.626 176.300 0.056 0.000 1.103 104 M CA 0.349 55.686 55.300 0.062 0.000 1.010 104 M CB 0.026 32.678 32.600 0.087 0.000 1.457 104 M HN 0.022 nan 8.290 nan 0.000 0.486 105 R N 0.711 121.240 120.500 0.049 0.000 2.115 105 R HA 0.026 4.370 4.340 0.006 0.000 0.226 105 R C 0.813 177.131 176.300 0.029 0.000 1.100 105 R CA 0.834 56.956 56.100 0.037 0.000 0.980 105 R CB 0.066 30.384 30.300 0.030 0.000 0.875 105 R HN 0.372 nan 8.270 nan 0.000 0.445 106 N N 0.292 119.008 118.700 0.028 0.000 2.238 106 N HA 0.101 4.845 4.740 0.006 0.000 0.222 106 N C -0.416 175.110 175.510 0.027 0.000 1.133 106 N CA 0.104 53.168 53.050 0.024 0.000 0.854 106 N CB 0.769 39.268 38.487 0.020 0.000 1.041 106 N HN 0.024 nan 8.380 nan 0.000 0.510 107 I N 1.805 122.394 120.570 0.032 0.000 2.471 107 I HA 0.056 4.230 4.170 0.006 0.000 0.286 107 I C 1.163 177.302 176.117 0.037 0.000 1.079 107 I CA -0.067 61.255 61.300 0.036 0.000 1.398 107 I CB 0.360 38.386 38.000 0.042 0.000 1.403 107 I HN -0.015 nan 8.210 nan 0.000 0.530 108 S N 5.410 121.133 115.700 0.038 0.000 2.664 108 S HA 0.416 4.890 4.470 0.006 0.000 0.304 108 S C 0.832 175.460 174.600 0.047 0.000 1.099 108 S CA -0.725 57.496 58.200 0.035 0.000 1.003 108 S CB 2.323 65.538 63.200 0.026 0.000 1.092 108 S HN 0.521 nan 8.310 nan 0.000 0.525 109 E N 1.243 121.466 120.200 0.040 0.000 2.097 109 E HA -0.196 4.158 4.350 0.006 0.000 0.196 109 E C 1.264 177.907 176.600 0.072 0.000 1.000 109 E CA 1.568 57.998 56.400 0.051 0.000 0.804 109 E CB -0.442 29.274 29.700 0.026 0.000 0.740 109 E HN 0.694 nan 8.360 nan 0.000 0.454 110 D N 0.952 121.377 120.400 0.042 0.000 2.123 110 D HA -0.162 4.482 4.640 0.006 0.000 0.196 110 D C 1.469 177.849 176.300 0.132 0.000 0.992 110 D CA 1.056 55.089 54.000 0.054 0.000 0.833 110 D CB -0.108 40.703 40.800 0.019 0.000 0.954 110 D HN 0.232 nan 8.370 nan 0.000 0.455 111 D N 0.465 120.923 120.400 0.096 0.000 2.117 111 D HA -0.111 4.532 4.640 0.006 0.000 0.198 111 D C 2.271 178.641 176.300 0.116 0.000 0.982 111 D CA 0.302 54.359 54.000 0.096 0.000 0.828 111 D CB -0.152 40.688 40.800 0.067 0.000 0.967 111 D HN 0.117 nan 8.370 nan 0.000 0.464 112 L N 0.388 121.683 121.223 0.120 0.000 2.079 112 L HA -0.184 4.160 4.340 0.006 0.000 0.210 112 L C 2.305 179.260 176.870 0.143 0.000 1.081 112 L CA 1.263 56.177 54.840 0.124 0.000 0.752 112 L CB -1.180 40.947 42.059 0.113 0.000 0.896 112 L HN 0.126 nan 8.230 nan 0.000 0.433 113 Y N 0.333 120.648 120.300 0.025 0.000 2.200 113 Y HA -0.238 4.315 4.550 0.005 0.000 0.290 113 Y C 2.275 178.169 175.900 -0.009 0.000 1.137 113 Y CA 2.065 60.170 58.100 0.009 0.000 1.163 113 Y CB -0.301 38.167 38.460 0.013 0.000 0.988 113 Y HN 0.357 nan 8.280 nan 0.000 0.518 114 N N -0.661 118.114 118.700 0.124 0.000 2.106 114 N HA -0.166 4.578 4.740 0.006 0.000 0.188 114 N C 1.720 177.216 175.510 -0.023 0.000 1.029 114 N CA 1.499 54.560 53.050 0.019 0.000 0.848 114 N CB -0.201 38.342 38.487 0.093 0.000 1.007 114 N HN 0.158 nan 8.380 nan 0.000 0.423 115 V N 1.526 121.470 119.914 0.050 0.000 2.407 115 V HA -0.217 3.906 4.120 0.006 0.000 0.248 115 V C 2.410 178.536 176.094 0.054 0.000 1.055 115 V CA 1.869 64.245 62.300 0.127 0.000 1.049 115 V CB -0.966 30.973 31.823 0.193 0.000 0.662 115 V HN 0.343 nan 8.190 nan 0.000 0.455 116 A N 0.737 123.529 122.820 -0.047 0.000 1.902 116 A HA -0.091 4.232 4.320 0.006 0.000 0.217 116 A C 2.426 179.792 177.584 -0.364 0.000 1.181 116 A CA 1.993 53.941 52.037 -0.150 0.000 0.623 116 A CB -1.192 17.722 19.000 -0.144 0.000 0.818 116 A HN 0.525 nan 8.150 nan 0.000 0.443 117 G N -1.811 106.690 108.800 -0.498 0.000 2.402 117 G HA2 -0.225 3.738 3.960 0.006 0.000 0.216 117 G HA3 -0.225 3.738 3.960 0.006 0.000 0.216 117 G C 1.534 176.017 174.900 -0.695 0.000 1.162 117 G CA 1.219 45.799 45.100 -0.866 0.000 0.777 117 G HN 0.570 nan 8.290 nan 0.000 0.539 118 Y N 1.423 121.447 120.300 -0.461 0.000 2.097 118 Y HA -0.124 4.429 4.550 0.006 0.000 0.282 118 Y C 2.601 178.181 175.900 -0.535 0.000 1.152 118 Y CA 1.461 59.315 58.100 -0.411 0.000 1.136 118 Y CB -0.390 37.892 38.460 -0.297 0.000 0.975 118 Y HN 0.175 nan 8.280 nan 0.000 0.498 119 I N 0.030 120.260 120.570 -0.568 0.000 2.151 119 I HA -0.381 3.792 4.170 0.006 0.000 0.243 119 I C 2.311 178.049 176.117 -0.632 0.000 1.080 119 I CA 1.799 62.731 61.300 -0.613 0.000 1.339 119 I CB -0.546 37.364 38.000 -0.150 0.000 1.039 119 I HN 0.282 nan 8.210 nan 0.000 0.409 120 L N -0.287 120.635 121.223 -0.502 0.000 2.275 120 L HA -0.173 4.171 4.340 0.006 0.000 0.215 120 L C 2.413 179.105 176.870 -0.297 0.000 1.119 120 L CA 0.463 55.083 54.840 -0.366 0.000 0.790 120 L CB -0.394 41.454 42.059 -0.353 0.000 0.919 120 L HN 0.309 nan 8.230 nan 0.000 0.443 121 L N -0.633 120.324 121.223 -0.443 0.000 2.095 121 L HA -0.122 4.222 4.340 0.006 0.000 0.204 121 L C 2.636 179.241 176.870 -0.441 0.000 1.080 121 L CA 1.480 56.188 54.840 -0.219 0.000 0.759 121 L CB -0.512 41.431 42.059 -0.193 0.000 0.914 121 L HN 0.134 nan 8.230 nan 0.000 0.439 122 Q N 0.678 119.943 119.800 -0.891 0.000 2.082 122 Q HA -0.195 4.148 4.340 0.006 0.000 0.211 122 Q C -0.261 175.377 176.000 -0.604 0.000 1.002 122 Q CA 2.631 57.816 55.803 -1.031 0.000 0.868 122 Q CB -2.348 25.049 28.738 -2.235 0.000 0.931 122 Q HN 0.471 nan 8.270 nan 0.000 0.414 123 P HA -0.124 nan 4.420 nan 0.000 0.220 123 P C 0.757 177.989 177.300 -0.112 0.000 1.148 123 P CA 1.269 64.273 63.100 -0.160 0.000 0.803 123 P CB -0.092 31.579 31.700 -0.048 0.000 0.782 124 K N -0.060 120.258 120.400 -0.137 0.000 2.283 124 K HA -0.033 4.291 4.320 0.006 0.000 0.202 124 K C 1.885 178.435 176.600 -0.084 0.000 1.048 124 K CA 1.540 57.775 56.287 -0.087 0.000 0.948 124 K CB -0.226 32.230 32.500 -0.073 0.000 0.742 124 K HN 0.199 nan 8.250 nan 0.000 0.458 125 V N -3.244 116.602 119.914 -0.114 0.000 3.455 125 V HA 0.167 4.291 4.120 0.006 0.000 0.250 125 V C 1.438 177.496 176.094 -0.060 0.000 1.230 125 V CA 0.054 62.303 62.300 -0.085 0.000 1.105 125 V CB 0.033 31.799 31.823 -0.095 0.000 0.850 125 V HN 0.032 nan 8.190 nan 0.000 0.461 126 R N 0.847 121.307 120.500 -0.067 0.000 2.397 126 R HA 0.479 4.823 4.340 0.006 0.000 0.241 126 R C 1.540 177.859 176.300 0.033 0.000 0.914 126 R CA 0.551 56.651 56.100 0.000 0.000 1.071 126 R CB 0.720 31.047 30.300 0.045 0.000 1.116 126 R HN 0.662 nan 8.270 nan 0.000 0.524 127 G N 2.141 110.948 108.800 0.011 0.000 2.611 127 G HA2 -0.407 3.556 3.960 0.006 0.000 0.301 127 G HA3 -0.407 3.556 3.960 0.006 0.000 0.301 127 G C 0.473 175.414 174.900 0.068 0.000 1.233 127 G CA 0.570 45.687 45.100 0.027 0.000 0.993 127 G HN 0.441 nan 8.290 nan 0.000 0.553 128 E N 0.873 121.107 120.200 0.057 0.000 2.502 128 E HA 0.095 4.448 4.350 0.006 0.000 0.194 128 E C 2.501 179.143 176.600 0.070 0.000 1.062 128 E CA 0.490 56.927 56.400 0.062 0.000 0.867 128 E CB 0.081 29.802 29.700 0.034 0.000 0.888 128 E HN 0.606 nan 8.360 nan 0.000 0.510 129 Q N -0.098 119.755 119.800 0.088 0.000 2.230 129 Q HA -0.093 4.250 4.340 0.006 0.000 0.202 129 Q C 0.446 176.524 176.000 0.129 0.000 0.963 129 Q CA 0.562 56.418 55.803 0.088 0.000 0.866 129 Q CB 0.079 28.871 28.738 0.090 0.000 0.931 129 Q HN 0.346 nan 8.270 nan 0.000 0.452 130 W N 1.489 122.765 121.300 -0.039 0.000 2.322 130 W HA 0.351 5.015 4.660 0.006 0.000 0.307 130 W C 0.286 176.779 176.519 -0.042 0.000 1.220 130 W CA 1.122 58.435 57.345 -0.053 0.000 1.210 130 W CB 0.339 29.738 29.460 -0.101 0.000 1.223 130 W HN 0.342 nan 8.180 nan 0.000 0.511 131 G N 0.000 108.469 108.800 -0.552 0.000 5.446 131 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 131 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 131 G CA 0.000 44.865 45.100 -0.391 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925