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 1ey5_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMVFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.010 176.870 0.233 0.000 1.165 7 L CA 0.000 54.959 54.840 0.199 0.000 0.813 7 L CB 0.000 42.156 42.059 0.162 0.000 0.961 8 H N -0.019 119.123 119.070 0.120 0.000 2.622 8 H HA 0.707 5.255 4.556 -0.014 0.000 0.363 8 H C -1.273 174.116 175.328 0.101 0.000 1.151 8 H CA -1.040 55.062 56.048 0.090 0.000 1.184 8 H CB 1.878 31.692 29.762 0.086 0.000 1.643 8 H HN 0.369 nan 8.280 nan 0.000 0.531 9 K N 1.718 122.129 120.400 0.018 0.000 2.144 9 K HA 0.288 4.599 4.320 -0.015 0.000 0.270 9 K C -0.607 175.997 176.600 0.008 0.000 1.005 9 K CA -0.591 55.664 56.287 -0.054 0.000 0.932 9 K CB 1.102 33.523 32.500 -0.131 0.000 1.021 9 K HN 0.656 nan 8.250 nan 0.000 0.462 10 E N 2.195 122.404 120.200 0.015 0.000 2.293 10 E HA 0.282 4.623 4.350 -0.015 0.000 0.270 10 E C -2.568 174.091 176.600 0.099 0.000 0.879 10 E CA -2.336 54.135 56.400 0.117 0.000 0.756 10 E CB 2.001 31.864 29.700 0.271 0.000 1.208 10 E HN 0.349 nan 8.360 nan 0.000 0.428 11 P HA 0.222 nan 4.420 nan 0.000 0.275 11 P C -1.229 176.132 177.300 0.100 0.000 1.228 11 P CA -0.086 63.053 63.100 0.066 0.000 0.786 11 P CB 1.145 32.873 31.700 0.046 0.000 0.927 12 A N 1.762 124.616 122.820 0.056 0.000 2.593 12 A HA 0.762 5.074 4.320 -0.015 0.000 0.290 12 A C -0.978 176.624 177.584 0.030 0.000 1.126 12 A CA -0.453 51.626 52.037 0.070 0.000 0.695 12 A CB 1.106 20.124 19.000 0.029 0.000 1.290 12 A HN 0.414 nan 8.150 nan 0.000 0.414 13 T N 1.187 115.765 114.554 0.042 0.000 2.824 13 T HA 0.485 4.826 4.350 -0.015 0.000 0.282 13 T C -0.405 174.310 174.700 0.024 0.000 0.993 13 T CA -0.371 61.744 62.100 0.026 0.000 0.967 13 T CB 1.136 70.022 68.868 0.031 0.000 0.960 13 T HN 0.767 nan 8.240 nan 0.000 0.441 14 L N 3.881 125.109 121.223 0.009 0.000 2.525 14 L HA 0.239 4.570 4.340 -0.015 0.000 0.278 14 L C 0.421 177.305 176.870 0.024 0.000 1.218 14 L CA 0.741 55.587 54.840 0.010 0.000 0.878 14 L CB -0.151 41.907 42.059 -0.002 0.000 1.127 14 L HN 0.760 nan 8.230 nan 0.000 0.492 15 I N 2.429 123.020 120.570 0.034 0.000 3.345 15 I HA 0.195 4.356 4.170 -0.015 0.000 0.258 15 I C 0.181 176.314 176.117 0.026 0.000 1.134 15 I CA -0.026 61.295 61.300 0.036 0.000 1.457 15 I CB 0.118 38.148 38.000 0.050 0.000 1.425 15 I HN 0.635 nan 8.210 nan 0.000 0.461 16 K N 1.219 121.636 120.400 0.029 0.000 2.557 16 K HA 0.618 4.929 4.320 -0.015 0.000 0.257 16 K C -1.484 175.127 176.600 0.019 0.000 0.933 16 K CA -0.640 55.659 56.287 0.020 0.000 0.820 16 K CB 2.034 34.546 32.500 0.020 0.000 1.330 16 K HN 0.043 nan 8.250 nan 0.000 0.432 17 A N 4.404 127.229 122.820 0.009 0.000 2.401 17 A HA 0.391 4.702 4.320 -0.015 0.000 0.259 17 A C 0.460 178.049 177.584 0.008 0.000 1.103 17 A CA -0.446 51.596 52.037 0.008 0.000 0.789 17 A CB -0.048 18.953 19.000 0.002 0.000 1.035 17 A HN 0.835 nan 8.150 nan 0.000 0.491 18 I N 0.023 120.598 120.570 0.007 0.000 3.300 18 I HA 0.180 4.341 4.170 -0.015 0.000 0.279 18 I C 0.371 176.483 176.117 -0.007 0.000 1.172 18 I CA 0.560 61.860 61.300 -0.001 0.000 1.431 18 I CB 0.419 38.416 38.000 -0.004 0.000 1.240 18 I HN 0.692 nan 8.210 nan 0.000 0.453 19 D N -1.713 118.683 120.400 -0.007 0.000 2.779 19 D HA 0.240 4.871 4.640 -0.015 0.000 0.331 19 D C 0.621 176.920 176.300 -0.001 0.000 1.331 19 D CA 0.174 54.167 54.000 -0.011 0.000 0.866 19 D CB 0.749 41.529 40.800 -0.033 0.000 1.409 19 D HN -0.050 nan 8.370 nan 0.000 0.486 20 G N -0.218 108.582 108.800 -0.001 0.000 2.450 20 G HA2 -0.188 3.763 3.960 -0.015 0.000 0.220 20 G HA3 -0.188 3.763 3.960 -0.015 0.000 0.220 20 G C 0.722 175.623 174.900 0.002 0.000 1.130 20 G CA 1.663 46.770 45.100 0.012 0.000 0.760 20 G HN 0.568 nan 8.290 nan 0.000 0.557 21 D N -1.345 119.043 120.400 -0.021 0.000 2.431 21 D HA 0.151 4.782 4.640 -0.015 0.000 0.213 21 D C 0.164 176.452 176.300 -0.020 0.000 1.130 21 D CA -0.066 53.918 54.000 -0.026 0.000 0.834 21 D CB 0.096 40.868 40.800 -0.048 0.000 0.985 21 D HN 0.033 nan 8.370 nan 0.000 0.504 22 T N -0.026 114.521 114.554 -0.012 0.000 2.991 22 T HA 0.538 4.879 4.350 -0.015 0.000 0.303 22 T C -0.907 173.804 174.700 0.019 0.000 1.015 22 T CA -0.575 61.526 62.100 0.002 0.000 1.007 22 T CB 2.339 71.191 68.868 -0.027 0.000 1.034 22 T HN -0.122 nan 8.240 nan 0.000 0.446 23 V N 2.747 122.692 119.914 0.051 0.000 2.789 23 V HA 0.563 4.675 4.120 -0.015 0.000 0.311 23 V C -0.260 175.899 176.094 0.108 0.000 1.073 23 V CA -1.102 61.231 62.300 0.054 0.000 0.921 23 V CB 2.392 34.229 31.823 0.023 0.000 1.009 23 V HN 0.743 nan 8.190 nan 0.000 0.426 24 K N 3.844 124.298 120.400 0.089 0.000 2.211 24 K HA 0.742 5.053 4.320 -0.015 0.000 0.275 24 K C -1.444 175.231 176.600 0.125 0.000 1.024 24 K CA -0.403 55.956 56.287 0.120 0.000 0.887 24 K CB 0.772 33.318 32.500 0.075 0.000 1.084 24 K HN 0.594 nan 8.250 nan 0.000 0.463 25 L N 3.423 124.766 121.223 0.199 0.000 2.333 25 L HA 0.497 4.828 4.340 -0.015 0.000 0.263 25 L C -0.540 176.455 176.870 0.207 0.000 1.014 25 L CA -1.408 53.528 54.840 0.159 0.000 0.820 25 L CB 1.825 43.929 42.059 0.075 0.000 1.352 25 L HN 0.588 nan 8.230 nan 0.000 0.421 26 M N 2.587 122.280 119.600 0.155 0.000 2.094 26 M HA 0.280 4.752 4.480 -0.015 0.000 0.348 26 M C -1.397 175.041 176.300 0.229 0.000 1.267 26 M CA -0.104 55.293 55.300 0.162 0.000 1.125 26 M CB 0.007 32.663 32.600 0.093 0.000 1.527 26 M HN 0.346 nan 8.290 nan 0.000 0.447 27 Y N 4.638 125.032 120.300 0.156 0.000 2.331 27 Y HA 0.406 4.947 4.550 -0.014 0.000 0.334 27 Y C -0.090 175.900 175.900 0.149 0.000 0.960 27 Y CA -0.810 57.396 58.100 0.176 0.000 1.130 27 Y CB 0.980 39.641 38.460 0.335 0.000 1.164 27 Y HN 0.802 nan 8.280 nan 0.000 0.458 28 K N 4.858 125.007 120.400 -0.418 0.000 3.156 28 K HA -0.230 4.081 4.320 -0.015 0.000 0.266 28 K C 0.861 177.396 176.600 -0.109 0.000 0.966 28 K CA 1.045 57.136 56.287 -0.327 0.000 0.719 28 K CB -1.650 30.571 32.500 -0.464 0.000 1.333 28 K HN 1.363 nan 8.250 nan 0.000 0.468 29 G N -0.523 108.255 108.800 -0.037 0.000 2.162 29 G HA2 -0.345 3.606 3.960 -0.015 0.000 0.260 29 G HA3 -0.345 3.606 3.960 -0.015 0.000 0.260 29 G C -0.170 174.750 174.900 0.034 0.000 0.976 29 G CA 0.687 45.789 45.100 0.003 0.000 0.655 29 G HN 0.397 nan 8.290 nan 0.000 0.533 30 Q N 0.222 120.063 119.800 0.069 0.000 2.347 30 Q HA 0.558 4.889 4.340 -0.015 0.000 0.271 30 Q C -2.496 173.584 176.000 0.133 0.000 1.064 30 Q CA -1.932 53.925 55.803 0.090 0.000 0.800 30 Q CB 3.084 31.877 28.738 0.091 0.000 1.304 30 Q HN 0.170 nan 8.270 nan 0.000 0.438 31 P HA 0.083 nan 4.420 nan 0.000 0.271 31 P C -1.172 176.202 177.300 0.123 0.000 1.216 31 P CA 0.053 63.223 63.100 0.116 0.000 0.771 31 P CB 0.649 32.396 31.700 0.077 0.000 0.864 32 M N 2.812 122.507 119.600 0.159 0.000 2.371 32 M HA 0.271 4.742 4.480 -0.015 0.000 0.287 32 M C -1.496 174.847 176.300 0.072 0.000 1.149 32 M CA -0.988 54.361 55.300 0.080 0.000 0.929 32 M CB 2.357 34.980 32.600 0.040 0.000 1.683 32 M HN -0.085 nan 8.290 nan 0.000 0.470 33 V N 4.567 124.461 119.914 -0.033 0.000 2.530 33 V HA 0.318 4.429 4.120 -0.015 0.000 0.282 33 V C -0.793 175.228 176.094 -0.122 0.000 1.048 33 V CA 0.175 62.470 62.300 -0.007 0.000 0.997 33 V CB 0.581 32.391 31.823 -0.021 0.000 0.987 33 V HN 0.613 nan 8.190 nan 0.000 0.477 34 F N 3.926 123.860 119.950 -0.027 0.000 2.458 34 F HA 0.662 5.180 4.527 -0.016 0.000 0.336 34 F C 0.292 176.058 175.800 -0.058 0.000 1.114 34 F CA -0.702 57.265 58.000 -0.055 0.000 0.987 34 F CB 1.737 40.674 39.000 -0.105 0.000 1.130 34 F HN 0.373 nan 8.300 nan 0.000 0.458 35 R N 3.453 123.998 120.500 0.075 0.000 2.368 35 R HA 0.456 4.787 4.340 -0.015 0.000 0.302 35 R C -1.447 174.866 176.300 0.022 0.000 1.002 35 R CA -0.435 55.682 56.100 0.027 0.000 0.929 35 R CB 0.510 30.809 30.300 -0.002 0.000 1.073 35 R HN 0.564 nan 8.270 nan 0.000 0.464 36 L N 5.965 127.184 121.223 -0.006 0.000 2.360 36 L HA 0.216 4.547 4.340 -0.015 0.000 0.276 36 L C 0.298 177.131 176.870 -0.062 0.000 1.121 36 L CA -0.079 54.739 54.840 -0.037 0.000 0.845 36 L CB 0.383 42.424 42.059 -0.029 0.000 1.143 36 L HN 0.706 nan 8.230 nan 0.000 0.452 37 L N 5.188 126.323 121.223 -0.146 0.000 2.485 37 L HA 0.009 4.340 4.340 -0.015 0.000 0.275 37 L C 1.166 178.012 176.870 -0.039 0.000 1.207 37 L CA 0.054 54.790 54.840 -0.174 0.000 0.855 37 L CB 0.377 42.119 42.059 -0.527 0.000 1.114 37 L HN 0.617 nan 8.230 nan 0.000 0.485 38 L N 1.908 123.137 121.223 0.009 0.000 4.950 38 L HA -0.177 4.154 4.340 -0.015 0.000 0.413 38 L C -0.287 176.590 176.870 0.013 0.000 1.020 38 L CA 0.342 55.212 54.840 0.050 0.000 1.239 38 L CB -1.879 40.273 42.059 0.155 0.000 2.004 38 L HN 0.553 nan 8.230 nan 0.000 0.658 39 V N -3.950 115.957 119.914 -0.012 0.000 2.789 39 V HA 0.769 4.880 4.120 -0.015 0.000 0.311 39 V C -0.485 175.570 176.094 -0.065 0.000 1.073 39 V CA -0.728 61.549 62.300 -0.038 0.000 0.921 39 V CB 2.680 34.485 31.823 -0.031 0.000 1.009 39 V HN 0.090 nan 8.190 nan 0.000 0.426 40 D N 3.470 123.815 120.400 -0.091 0.000 2.414 40 D HA 0.475 5.107 4.640 -0.015 0.000 0.232 40 D C 0.233 176.472 176.300 -0.102 0.000 1.070 40 D CA 0.065 54.001 54.000 -0.106 0.000 0.839 40 D CB 2.034 42.744 40.800 -0.151 0.000 1.079 40 D HN 0.973 nan 8.370 nan 0.000 0.521 41 T N -0.680 113.822 114.554 -0.087 0.000 2.934 41 T HA 0.598 4.939 4.350 -0.015 0.000 0.283 41 T C -2.573 172.084 174.700 -0.072 0.000 1.005 41 T CA -2.068 59.981 62.100 -0.086 0.000 1.041 41 T CB 1.561 70.392 68.868 -0.062 0.000 1.042 41 T HN -0.063 nan 8.240 nan 0.000 0.505 42 P HA 0.329 nan 4.420 nan 0.000 0.271 42 P C -0.444 176.845 177.300 -0.019 0.000 1.216 42 P CA -0.311 62.771 63.100 -0.030 0.000 0.776 42 P CB 0.421 32.123 31.700 0.004 0.000 0.881 43 E N -0.212 119.981 120.200 -0.012 0.000 2.232 43 E HA 0.309 4.650 4.350 -0.015 0.000 0.264 43 E C 0.792 177.394 176.600 0.002 0.000 0.973 43 E CA -0.528 55.863 56.400 -0.015 0.000 0.849 43 E CB 0.968 30.646 29.700 -0.036 0.000 1.198 43 E HN 0.443 nan 8.360 nan 0.000 0.407 44 T N -1.698 112.854 114.554 -0.002 0.000 3.039 44 T HA 0.114 4.455 4.350 -0.015 0.000 0.250 44 T C 0.723 175.430 174.700 0.012 0.000 1.052 44 T CA 0.145 62.246 62.100 0.003 0.000 1.125 44 T CB 0.109 68.977 68.868 -0.001 0.000 0.908 44 T HN 0.090 nan 8.240 nan 0.000 0.473 45 K N 1.790 122.193 120.400 0.004 0.000 2.385 45 K HA 0.429 4.740 4.320 -0.015 0.000 0.229 45 K C -1.330 175.318 176.600 0.080 0.000 1.089 45 K CA -0.420 55.876 56.287 0.015 0.000 1.060 45 K CB 0.166 32.650 32.500 -0.027 0.000 1.698 45 K HN 0.328 nan 8.250 nan 0.000 0.469 46 H N 0.257 119.308 119.070 -0.032 0.000 3.123 46 H HA 0.234 4.780 4.556 -0.016 0.000 0.346 46 H C -2.797 172.517 175.328 -0.023 0.000 1.138 46 H CA -1.953 54.076 56.048 -0.033 0.000 1.273 46 H CB 1.504 31.245 29.762 -0.035 0.000 1.926 46 H HN 0.166 nan 8.280 nan 0.000 0.524 47 P HA 0.125 nan 4.420 nan 0.000 0.293 47 P C -0.132 177.095 177.300 -0.121 0.000 1.298 47 P CA -0.007 63.029 63.100 -0.105 0.000 0.757 47 P CB 1.590 33.214 31.700 -0.126 0.000 1.262 48 K N -1.881 118.469 120.400 -0.084 0.000 11.112 48 K HA -0.282 4.029 4.320 -0.015 0.000 0.520 48 K C 1.777 178.354 176.600 -0.039 0.000 0.409 48 K CA 2.413 58.662 56.287 -0.063 0.000 1.888 48 K CB -2.278 30.175 32.500 -0.079 0.000 0.791 48 K HN 0.549 nan 8.250 nan 0.000 1.246 49 K N 1.420 121.799 120.400 -0.035 0.000 1.967 49 K HA 0.066 4.377 4.320 -0.015 0.000 0.212 49 K C 1.756 178.352 176.600 -0.006 0.000 1.044 49 K CA 1.723 58.002 56.287 -0.013 0.000 0.942 49 K CB -0.539 31.962 32.500 0.003 0.000 0.726 49 K HN 0.696 nan 8.250 nan 0.000 0.440 50 G N 0.580 109.384 108.800 0.007 0.000 3.076 50 G HA2 -0.262 3.690 3.960 -0.015 0.000 0.256 50 G HA3 -0.262 3.690 3.960 -0.015 0.000 0.256 50 G C -0.459 174.453 174.900 0.020 0.000 1.589 50 G CA -0.072 45.035 45.100 0.013 0.000 1.044 50 G HN 0.259 nan 8.290 nan 0.000 0.563 51 V N 3.206 123.123 119.914 0.004 0.000 2.288 51 V HA 0.436 4.547 4.120 -0.015 0.000 0.266 51 V C 0.548 176.637 176.094 -0.009 0.000 1.048 51 V CA -0.209 62.090 62.300 -0.001 0.000 0.842 51 V CB 0.399 32.217 31.823 -0.010 0.000 1.064 51 V HN 0.600 nan 8.190 nan 0.000 0.472 52 E N 2.620 122.819 120.200 -0.002 0.000 2.410 52 E HA 0.187 4.528 4.350 -0.015 0.000 0.255 52 E C 0.028 176.615 176.600 -0.021 0.000 1.194 52 E CA -0.699 55.697 56.400 -0.008 0.000 0.955 52 E CB 0.979 30.681 29.700 0.003 0.000 0.988 52 E HN 0.501 nan 8.360 nan 0.000 0.461 53 K N 0.992 121.373 120.400 -0.031 0.000 2.412 53 K HA -0.078 4.233 4.320 -0.015 0.000 0.284 53 K C -1.039 175.569 176.600 0.013 0.000 1.046 53 K CA 0.273 56.510 56.287 -0.084 0.000 0.999 53 K CB -0.042 32.402 32.500 -0.094 0.000 0.941 53 K HN 0.579 nan 8.250 nan 0.000 0.474 54 Y N 0.807 121.069 120.300 -0.063 0.000 4.936 54 Y HA -0.250 4.295 4.550 -0.007 0.000 0.266 54 Y C 1.306 177.168 175.900 -0.063 0.000 0.909 54 Y CA 1.049 59.106 58.100 -0.072 0.000 1.828 54 Y CB -1.872 36.521 38.460 -0.112 0.000 1.283 54 Y HN 0.866 nan 8.280 nan 0.000 0.511 55 G N 0.003 108.837 108.800 0.056 0.000 2.433 55 G HA2 -0.168 3.783 3.960 -0.015 0.000 0.216 55 G HA3 -0.168 3.783 3.960 -0.015 0.000 0.216 55 G C -0.518 174.398 174.900 0.026 0.000 1.186 55 G CA 1.528 46.644 45.100 0.027 0.000 0.779 55 G HN 0.380 nan 8.290 nan 0.000 0.543 56 P HA -0.018 nan 4.420 nan 0.000 0.216 56 P C 1.436 178.762 177.300 0.043 0.000 1.150 56 P CA 1.288 64.398 63.100 0.016 0.000 0.837 56 P CB 0.063 31.760 31.700 -0.005 0.000 0.786 57 E N -0.261 119.976 120.200 0.062 0.000 2.077 57 E HA -0.125 4.216 4.350 -0.015 0.000 0.193 57 E C 2.172 178.842 176.600 0.117 0.000 0.989 57 E CA 1.568 58.032 56.400 0.106 0.000 0.800 57 E CB -1.134 28.667 29.700 0.169 0.000 0.746 57 E HN 0.128 nan 8.360 nan 0.000 0.452 58 A N 0.223 123.093 122.820 0.083 0.000 1.930 58 A HA -0.180 4.131 4.320 -0.015 0.000 0.217 58 A C 2.283 179.927 177.584 0.100 0.000 1.175 58 A CA 1.797 53.868 52.037 0.057 0.000 0.627 58 A CB -0.710 18.288 19.000 -0.003 0.000 0.815 58 A HN 0.255 nan 8.150 nan 0.000 0.443 59 S N -0.428 115.313 115.700 0.069 0.000 2.387 59 S HA 0.041 4.502 4.470 -0.015 0.000 0.226 59 S C 2.117 176.760 174.600 0.071 0.000 1.026 59 S CA 1.386 59.620 58.200 0.056 0.000 0.972 59 S CB -0.402 62.815 63.200 0.028 0.000 0.814 59 S HN 0.768 nan 8.310 nan 0.000 0.477 60 A N 0.315 123.184 122.820 0.083 0.000 1.969 60 A HA 0.085 4.396 4.320 -0.015 0.000 0.218 60 A C 1.914 179.554 177.584 0.093 0.000 1.169 60 A CA 1.170 53.249 52.037 0.070 0.000 0.635 60 A CB -0.967 18.069 19.000 0.061 0.000 0.810 60 A HN 0.657 nan 8.150 nan 0.000 0.445 61 F N 1.243 121.192 119.950 -0.001 0.000 2.075 61 F HA -0.179 4.340 4.527 -0.013 0.000 0.297 61 F C 2.546 178.338 175.800 -0.013 0.000 1.113 61 F CA 2.390 60.387 58.000 -0.006 0.000 1.218 61 F CB -0.495 38.501 39.000 -0.006 0.000 0.984 61 F HN 0.205 nan 8.300 nan 0.000 0.472 62 T N 0.443 115.127 114.554 0.217 0.000 2.746 62 T HA -0.248 4.093 4.350 -0.015 0.000 0.267 62 T C 1.971 176.663 174.700 -0.014 0.000 1.039 62 T CA 1.705 63.860 62.100 0.092 0.000 1.142 62 T CB -0.333 68.591 68.868 0.093 0.000 0.866 62 T HN 0.256 nan 8.240 nan 0.000 0.444 63 K N 0.796 121.191 120.400 -0.007 0.000 2.002 63 K HA -0.150 4.161 4.320 -0.015 0.000 0.209 63 K C 2.190 178.753 176.600 -0.062 0.000 1.048 63 K CA 1.147 57.419 56.287 -0.025 0.000 0.930 63 K CB 0.035 32.530 32.500 -0.008 0.000 0.714 63 K HN -0.009 nan 8.250 nan 0.000 0.438 64 K N 0.768 121.111 120.400 -0.096 0.000 2.057 64 K HA -0.159 4.152 4.320 -0.015 0.000 0.207 64 K C 2.041 178.546 176.600 -0.157 0.000 1.049 64 K CA 1.603 57.816 56.287 -0.124 0.000 0.931 64 K CB -0.418 31.988 32.500 -0.156 0.000 0.714 64 K HN 0.353 nan 8.250 nan 0.000 0.440 65 M N 0.889 120.349 119.600 -0.234 0.000 2.117 65 M HA -0.164 4.307 4.480 -0.015 0.000 0.262 65 M C 1.873 178.102 176.300 -0.118 0.000 1.065 65 M CA 1.596 56.763 55.300 -0.223 0.000 1.114 65 M CB 0.075 32.492 32.600 -0.305 0.000 1.361 65 M HN -0.009 nan 8.290 nan 0.000 0.408 66 V N -2.636 117.227 119.914 -0.086 0.000 2.788 66 V HA -0.044 4.067 4.120 -0.015 0.000 0.251 66 V C 1.599 177.665 176.094 -0.046 0.000 1.068 66 V CA 1.463 63.730 62.300 -0.056 0.000 1.090 66 V CB -1.114 30.683 31.823 -0.043 0.000 0.710 66 V HN 0.493 nan 8.190 nan 0.000 0.467 67 E N 1.191 121.362 120.200 -0.048 0.000 2.208 67 E HA -0.082 4.259 4.350 -0.015 0.000 0.193 67 E C 1.095 177.673 176.600 -0.037 0.000 0.988 67 E CA 1.054 57.433 56.400 -0.036 0.000 0.828 67 E CB -0.192 29.488 29.700 -0.033 0.000 0.763 67 E HN 0.595 nan 8.360 nan 0.000 0.478 68 N N 0.456 119.126 118.700 -0.050 0.000 2.268 68 N HA 0.111 4.842 4.740 -0.015 0.000 0.204 68 N C -0.358 175.129 175.510 -0.038 0.000 1.124 68 N CA 0.055 53.078 53.050 -0.045 0.000 0.838 68 N CB 0.675 39.127 38.487 -0.058 0.000 0.994 68 N HN 0.022 nan 8.380 nan 0.000 0.489 69 A N 0.519 123.318 122.820 -0.035 0.000 2.302 69 A HA 0.315 4.626 4.320 -0.015 0.000 0.285 69 A C 1.131 178.705 177.584 -0.016 0.000 1.105 69 A CA -0.429 51.593 52.037 -0.025 0.000 0.816 69 A CB 1.121 20.108 19.000 -0.023 0.000 1.067 69 A HN 0.081 nan 8.150 nan 0.000 0.489 70 K N 0.581 120.974 120.400 -0.011 0.000 2.098 70 K HA 0.043 4.354 4.320 -0.015 0.000 0.203 70 K C -0.172 176.426 176.600 -0.003 0.000 1.051 70 K CA 0.968 57.251 56.287 -0.007 0.000 0.957 70 K CB -0.012 32.485 32.500 -0.005 0.000 0.738 70 K HN 0.573 nan 8.250 nan 0.000 0.447 71 K N 1.267 121.667 120.400 -0.001 0.000 2.426 71 K HA 0.436 4.747 4.320 -0.015 0.000 0.254 71 K C -0.885 175.718 176.600 0.006 0.000 0.936 71 K CA -0.332 55.957 56.287 0.002 0.000 0.801 71 K CB 2.418 34.920 32.500 0.003 0.000 1.139 71 K HN -0.068 nan 8.250 nan 0.000 0.424 72 I N 2.395 122.966 120.570 0.001 0.000 2.412 72 I HA 0.282 4.443 4.170 -0.015 0.000 0.296 72 I C -0.260 175.856 176.117 -0.001 0.000 0.987 72 I CA -0.610 60.688 61.300 -0.004 0.000 1.180 72 I CB 1.696 39.678 38.000 -0.031 0.000 1.340 72 I HN 0.515 nan 8.210 nan 0.000 0.455 73 E N 4.395 124.608 120.200 0.023 0.000 2.288 73 E HA 0.528 4.869 4.350 -0.015 0.000 0.268 73 E C -1.250 175.345 176.600 -0.008 0.000 0.885 73 E CA -0.776 55.633 56.400 0.015 0.000 0.767 73 E CB 3.355 33.057 29.700 0.004 0.000 1.220 73 E HN 0.408 nan 8.360 nan 0.000 0.427 74 V N 0.319 120.162 119.914 -0.118 0.000 2.667 74 V HA 0.551 4.662 4.120 -0.015 0.000 0.308 74 V C -0.841 175.143 176.094 -0.183 0.000 1.048 74 V CA -0.402 61.718 62.300 -0.301 0.000 0.928 74 V CB 1.742 33.104 31.823 -0.769 0.000 1.004 74 V HN 0.810 nan 8.190 nan 0.000 0.444 75 E N 4.500 124.639 120.200 -0.102 0.000 2.235 75 E HA 0.426 4.767 4.350 -0.015 0.000 0.252 75 E C -1.367 175.226 176.600 -0.012 0.000 0.886 75 E CA -0.647 55.782 56.400 0.048 0.000 0.767 75 E CB 1.086 31.025 29.700 0.398 0.000 1.205 75 E HN 0.723 nan 8.360 nan 0.000 0.421 76 F N 2.155 122.132 119.950 0.045 0.000 2.450 76 F HA 0.123 4.641 4.527 -0.014 0.000 0.339 76 F C 1.400 177.259 175.800 0.098 0.000 1.146 76 F CA 0.030 58.052 58.000 0.037 0.000 1.267 76 F CB 0.624 39.632 39.000 0.014 0.000 1.178 76 F HN 0.486 nan 8.300 nan 0.000 0.585 77 D N 0.748 121.309 120.400 0.269 0.000 2.469 77 D HA 0.165 4.796 4.640 -0.015 0.000 0.278 77 D C 0.824 177.227 176.300 0.171 0.000 1.231 77 D CA -0.173 53.961 54.000 0.222 0.000 1.075 77 D CB 0.891 41.789 40.800 0.164 0.000 1.121 77 D HN 0.406 nan 8.370 nan 0.000 0.571 78 K N -0.692 119.784 120.400 0.125 0.000 2.305 78 K HA 0.158 4.470 4.320 -0.015 0.000 0.199 78 K C 1.116 177.758 176.600 0.070 0.000 1.047 78 K CA 0.230 56.573 56.287 0.094 0.000 0.976 78 K CB 0.294 32.840 32.500 0.076 0.000 0.765 78 K HN 0.307 nan 8.250 nan 0.000 0.474 79 G N 1.050 109.891 108.800 0.068 0.000 2.773 79 G HA2 0.019 3.970 3.960 -0.015 0.000 0.186 79 G HA3 0.019 3.970 3.960 -0.015 0.000 0.186 79 G C -0.819 174.095 174.900 0.024 0.000 1.411 79 G CA -0.455 44.673 45.100 0.046 0.000 1.054 79 G HN 0.215 nan 8.290 nan 0.000 0.579 80 Q N -0.479 119.329 119.800 0.013 0.000 2.392 80 Q HA 0.262 4.593 4.340 -0.015 0.000 0.262 80 Q C 0.231 176.228 176.000 -0.006 0.000 1.003 80 Q CA 0.056 55.850 55.803 -0.015 0.000 0.888 80 Q CB 0.920 29.643 28.738 -0.026 0.000 1.260 80 Q HN 0.507 nan 8.270 nan 0.000 0.435 81 R N 1.281 121.746 120.500 -0.058 0.000 2.397 81 R HA 0.211 4.542 4.340 -0.015 0.000 0.241 81 R C -0.256 176.040 176.300 -0.007 0.000 0.914 81 R CA 0.186 56.255 56.100 -0.052 0.000 1.071 81 R CB 1.001 31.037 30.300 -0.441 0.000 1.116 81 R HN 0.595 nan 8.270 nan 0.000 0.524 82 T N 0.769 115.298 114.554 -0.042 0.000 2.906 82 T HA 0.184 4.525 4.350 -0.015 0.000 0.295 82 T C -0.996 173.681 174.700 -0.038 0.000 1.061 82 T CA -0.956 61.115 62.100 -0.048 0.000 1.000 82 T CB 2.198 71.022 68.868 -0.073 0.000 1.103 82 T HN 0.122 nan 8.240 nan 0.000 0.486 83 D N 0.285 120.670 120.400 -0.025 0.000 2.539 83 D HA 0.259 4.890 4.640 -0.015 0.000 0.276 83 D C 1.132 177.395 176.300 -0.063 0.000 1.206 83 D CA -0.842 53.145 54.000 -0.023 0.000 1.081 83 D CB 0.560 41.384 40.800 0.039 0.000 1.142 83 D HN 0.559 nan 8.370 nan 0.000 0.595 84 K N -1.060 119.257 120.400 -0.138 0.000 2.439 84 K HA -0.107 4.204 4.320 -0.015 0.000 0.197 84 K C 0.742 177.111 176.600 -0.386 0.000 1.041 84 K CA 0.835 56.954 56.287 -0.279 0.000 0.970 84 K CB -0.455 31.818 32.500 -0.378 0.000 0.773 84 K HN 0.422 nan 8.250 nan 0.000 0.479 85 Y N 0.555 120.831 120.300 -0.040 0.000 2.466 85 Y HA 0.217 4.759 4.550 -0.014 0.000 0.272 85 Y C 1.410 177.281 175.900 -0.047 0.000 1.169 85 Y CA 0.271 58.349 58.100 -0.036 0.000 1.285 85 Y CB 0.937 39.376 38.460 -0.034 0.000 1.078 85 Y HN 0.377 nan 8.280 nan 0.000 0.523 86 G N 0.714 109.535 108.800 0.036 0.000 2.157 86 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.248 86 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.248 86 G C 0.209 175.083 174.900 -0.044 0.000 0.979 86 G CA -0.488 44.608 45.100 -0.008 0.000 0.650 86 G HN 0.307 nan 8.290 nan 0.000 0.529 87 R N 0.531 121.017 120.500 -0.024 0.000 2.410 87 R HA 0.515 4.846 4.340 -0.015 0.000 0.288 87 R C 1.054 177.240 176.300 -0.191 0.000 1.051 87 R CA -0.027 56.006 56.100 -0.111 0.000 1.021 87 R CB 0.942 31.213 30.300 -0.048 0.000 1.032 87 R HN 0.281 nan 8.270 nan 0.000 0.481 88 G N 2.578 111.099 108.800 -0.465 0.000 2.432 88 G HA2 0.203 4.154 3.960 -0.015 0.000 0.239 88 G HA3 0.203 4.154 3.960 -0.015 0.000 0.239 88 G C -0.269 174.570 174.900 -0.102 0.000 1.291 88 G CA -0.505 44.319 45.100 -0.460 0.000 0.863 88 G HN 0.371 nan 8.290 nan 0.000 0.560 89 L N 1.898 123.191 121.223 0.117 0.000 2.294 89 L HA 0.664 4.995 4.340 -0.015 0.000 0.283 89 L C 0.399 177.290 176.870 0.036 0.000 1.015 89 L CA -0.375 54.507 54.840 0.071 0.000 0.831 89 L CB 1.216 43.302 42.059 0.045 0.000 1.217 89 L HN 0.720 nan 8.230 nan 0.000 0.420 90 A N 2.593 125.352 122.820 -0.102 0.000 2.599 90 A HA 0.725 5.036 4.320 -0.015 0.000 0.290 90 A C -1.885 175.473 177.584 -0.376 0.000 1.101 90 A CA -0.542 51.317 52.037 -0.297 0.000 0.674 90 A CB 1.012 19.759 19.000 -0.421 0.000 1.277 90 A HN 0.409 nan 8.150 nan 0.000 0.419 91 Y N 0.794 121.054 120.300 -0.068 0.000 2.316 91 Y HA 0.527 5.068 4.550 -0.016 0.000 0.331 91 Y C 0.408 176.168 175.900 -0.234 0.000 1.083 91 Y CA -0.514 57.515 58.100 -0.118 0.000 1.206 91 Y CB 0.803 39.274 38.460 0.018 0.000 1.195 91 Y HN 0.331 nan 8.280 nan 0.000 0.497 92 I N 4.181 124.635 120.570 -0.194 0.000 2.412 92 I HA 0.256 4.417 4.170 -0.015 0.000 0.296 92 I C -0.829 175.116 176.117 -0.288 0.000 0.987 92 I CA -1.564 59.615 61.300 -0.200 0.000 1.180 92 I CB 1.031 38.922 38.000 -0.181 0.000 1.340 92 I HN 0.548 nan 8.210 nan 0.000 0.455 93 Y N 3.472 123.735 120.300 -0.061 0.000 2.364 93 Y HA 0.643 5.185 4.550 -0.014 0.000 0.340 93 Y C 0.338 176.210 175.900 -0.046 0.000 0.975 93 Y CA -0.874 57.203 58.100 -0.038 0.000 1.089 93 Y CB 2.076 40.517 38.460 -0.032 0.000 1.192 93 Y HN 0.626 nan 8.280 nan 0.000 0.454 94 A N 2.586 125.457 122.820 0.086 0.000 2.273 94 A HA 0.465 4.776 4.320 -0.015 0.000 0.315 94 A C -0.506 177.106 177.584 0.047 0.000 1.256 94 A CA -0.760 51.297 52.037 0.035 0.000 0.851 94 A CB 0.109 19.100 19.000 -0.015 0.000 1.172 94 A HN 0.898 nan 8.150 nan 0.000 0.508 95 D N 2.238 122.660 120.400 0.036 0.000 2.755 95 D HA -0.219 4.412 4.640 -0.015 0.000 0.227 95 D C 1.278 177.604 176.300 0.044 0.000 1.211 95 D CA 2.431 56.447 54.000 0.027 0.000 0.663 95 D CB -1.075 39.730 40.800 0.009 0.000 0.983 95 D HN 1.793 nan 8.370 nan 0.000 0.407 96 G N -0.289 108.553 108.800 0.070 0.000 2.234 96 G HA2 -0.372 3.579 3.960 -0.015 0.000 0.260 96 G HA3 -0.372 3.579 3.960 -0.015 0.000 0.260 96 G C 0.320 175.325 174.900 0.176 0.000 0.987 96 G CA 0.704 45.847 45.100 0.072 0.000 0.625 96 G HN 0.497 nan 8.290 nan 0.000 0.532 97 K N 0.573 121.075 120.400 0.170 0.000 2.240 97 K HA 0.573 4.884 4.320 -0.015 0.000 0.271 97 K C 0.353 177.005 176.600 0.086 0.000 1.018 97 K CA -0.680 55.687 56.287 0.134 0.000 0.874 97 K CB 1.548 34.086 32.500 0.062 0.000 1.098 97 K HN 0.221 nan 8.250 nan 0.000 0.458 98 M N 4.618 124.208 119.600 -0.016 0.000 2.227 98 M HA -0.024 4.447 4.480 -0.015 0.000 0.349 98 M C 0.716 176.903 176.300 -0.187 0.000 1.443 98 M CA 0.013 55.080 55.300 -0.388 0.000 1.110 98 M CB 0.789 33.082 32.600 -0.511 0.000 1.773 98 M HN 0.529 nan 8.290 nan 0.000 0.463 99 V N 4.972 124.784 119.914 -0.171 0.000 2.392 99 V HA -0.311 3.800 4.120 -0.015 0.000 0.249 99 V C 1.626 177.706 176.094 -0.023 0.000 1.059 99 V CA 2.233 64.509 62.300 -0.039 0.000 1.051 99 V CB -1.099 30.701 31.823 -0.039 0.000 0.658 99 V HN 0.830 nan 8.190 nan 0.000 0.455 100 N N 0.193 118.847 118.700 -0.076 0.000 2.120 100 N HA -0.182 4.550 4.740 -0.015 0.000 0.188 100 N C 1.913 177.388 175.510 -0.059 0.000 1.024 100 N CA 1.406 54.434 53.050 -0.036 0.000 0.852 100 N CB -0.361 38.145 38.487 0.031 0.000 1.003 100 N HN 0.493 nan 8.380 nan 0.000 0.424 101 E N 0.836 120.972 120.200 -0.106 0.000 2.072 101 E HA -0.061 4.280 4.350 -0.015 0.000 0.191 101 E C 1.802 178.351 176.600 -0.087 0.000 0.985 101 E CA 0.951 57.260 56.400 -0.151 0.000 0.801 101 E CB -0.137 29.432 29.700 -0.217 0.000 0.750 101 E HN 0.318 nan 8.360 nan 0.000 0.452 102 A N 1.768 124.582 122.820 -0.010 0.000 1.908 102 A HA -0.170 4.141 4.320 -0.015 0.000 0.218 102 A C 2.317 179.859 177.584 -0.069 0.000 1.181 102 A CA 1.157 53.240 52.037 0.077 0.000 0.627 102 A CB -0.602 18.564 19.000 0.277 0.000 0.818 102 A HN 0.284 nan 8.150 nan 0.000 0.445 103 L N -0.384 120.779 121.223 -0.100 0.000 2.046 103 L HA -0.151 4.180 4.340 -0.015 0.000 0.208 103 L C 2.638 179.360 176.870 -0.246 0.000 1.077 103 L CA 1.565 56.222 54.840 -0.305 0.000 0.747 103 L CB -1.260 40.712 42.059 -0.146 0.000 0.896 103 L HN 0.282 nan 8.230 nan 0.000 0.432 104 V N -0.191 119.642 119.914 -0.135 0.000 2.358 104 V HA -0.229 3.882 4.120 -0.015 0.000 0.246 104 V C 2.676 178.731 176.094 -0.064 0.000 1.047 104 V CA 1.531 63.784 62.300 -0.077 0.000 1.035 104 V CB -0.585 31.196 31.823 -0.069 0.000 0.658 104 V HN 0.375 nan 8.190 nan 0.000 0.452 105 R N 0.360 120.805 120.500 -0.092 0.000 2.152 105 R HA -0.113 4.218 4.340 -0.015 0.000 0.232 105 R C 1.977 178.236 176.300 -0.068 0.000 1.117 105 R CA 1.311 57.371 56.100 -0.066 0.000 0.981 105 R CB -0.289 29.983 30.300 -0.047 0.000 0.870 105 R HN 0.409 nan 8.270 nan 0.000 0.451 106 Q N -0.611 119.100 119.800 -0.148 0.000 2.360 106 Q HA 0.215 4.547 4.340 -0.015 0.000 0.202 106 Q C 0.485 176.389 176.000 -0.161 0.000 0.915 106 Q CA 0.729 56.421 55.803 -0.185 0.000 0.943 106 Q CB 0.715 29.204 28.738 -0.415 0.000 1.064 106 Q HN 0.549 nan 8.270 nan 0.000 0.511 107 G N 1.324 110.080 108.800 -0.072 0.000 2.221 107 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.265 107 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.265 107 G C 0.471 175.176 174.900 -0.325 0.000 1.041 107 G CA 0.396 45.465 45.100 -0.051 0.000 0.807 107 G HN 0.423 nan 8.290 nan 0.000 0.502 108 L N -0.753 120.284 121.223 -0.309 0.000 2.728 108 L HA 0.639 4.970 4.340 -0.015 0.000 0.238 108 L C 1.099 177.819 176.870 -0.249 0.000 1.143 108 L CA 0.628 55.270 54.840 -0.331 0.000 0.937 108 L CB 0.252 42.086 42.059 -0.375 0.000 1.225 108 L HN 0.640 nan 8.230 nan 0.000 0.507 109 A N -0.189 122.504 122.820 -0.211 0.000 2.605 109 A HA 0.620 4.931 4.320 -0.015 0.000 0.294 109 A C -1.233 176.300 177.584 -0.085 0.000 1.062 109 A CA -0.715 51.233 52.037 -0.148 0.000 0.682 109 A CB 1.554 20.489 19.000 -0.109 0.000 1.278 109 A HN -0.052 nan 8.150 nan 0.000 0.410 110 K N 0.635 120.989 120.400 -0.077 0.000 2.156 110 K HA 0.604 4.915 4.320 -0.015 0.000 0.250 110 K C -0.598 176.000 176.600 -0.004 0.000 0.955 110 K CA -0.809 55.492 56.287 0.023 0.000 0.855 110 K CB 2.144 34.636 32.500 -0.014 0.000 1.101 110 K HN 0.436 nan 8.250 nan 0.000 0.434 111 V N 2.399 122.331 119.914 0.030 0.000 2.585 111 V HA 0.043 4.154 4.120 -0.015 0.000 0.296 111 V C 0.766 176.823 176.094 -0.062 0.000 1.035 111 V CA -0.078 62.219 62.300 -0.005 0.000 1.084 111 V CB 0.664 32.496 31.823 0.016 0.000 0.953 111 V HN 0.917 nan 8.190 nan 0.000 0.483 112 A N 5.064 127.826 122.820 -0.097 0.000 2.251 112 A HA 0.503 4.815 4.320 -0.015 0.000 0.278 112 A C -0.275 177.184 177.584 -0.209 0.000 1.206 112 A CA -0.336 51.563 52.037 -0.229 0.000 0.822 112 A CB 0.091 19.000 19.000 -0.151 0.000 1.187 112 A HN 0.729 nan 8.150 nan 0.000 0.504 113 Y N -0.760 119.490 120.300 -0.085 0.000 2.359 113 Y HA 0.378 4.919 4.550 -0.015 0.000 0.330 113 Y C 0.302 175.972 175.900 -0.383 0.000 1.143 113 Y CA -0.533 57.444 58.100 -0.206 0.000 1.318 113 Y CB 0.569 38.897 38.460 -0.220 0.000 1.234 113 Y HN 0.234 nan 8.280 nan 0.000 0.522 114 V N 4.353 124.142 119.914 -0.208 0.000 2.427 114 V HA 0.178 4.289 4.120 -0.015 0.000 0.286 114 V C -0.783 175.103 176.094 -0.347 0.000 1.034 114 V CA -1.065 61.109 62.300 -0.210 0.000 0.893 114 V CB 0.682 32.478 31.823 -0.044 0.000 0.982 114 V HN 0.574 nan 8.190 nan 0.000 0.452 115 Y N 3.673 124.019 120.300 0.077 0.000 2.402 115 Y HA 0.392 4.933 4.550 -0.015 0.000 0.332 115 Y C 0.764 176.694 175.900 0.050 0.000 0.960 115 Y CA -0.744 57.391 58.100 0.059 0.000 1.228 115 Y CB 1.026 39.517 38.460 0.052 0.000 1.120 115 Y HN 0.459 nan 8.280 nan 0.000 0.491 116 K N 4.306 124.804 120.400 0.162 0.000 2.319 116 K HA 0.090 4.401 4.320 -0.015 0.000 0.265 116 K C -1.813 174.855 176.600 0.113 0.000 1.000 116 K CA -1.141 55.215 56.287 0.113 0.000 0.943 116 K CB 0.691 33.239 32.500 0.079 0.000 0.950 116 K HN 0.408 nan 8.250 nan 0.000 0.485 117 P HA 0.115 nan 4.420 nan 0.000 0.254 117 P C -0.707 176.647 177.300 0.090 0.000 1.494 117 P CA -0.097 63.050 63.100 0.078 0.000 0.961 117 P CB 0.146 31.883 31.700 0.062 0.000 1.493 118 N N 2.739 121.504 118.700 0.108 0.000 2.968 118 N HA 0.046 4.777 4.740 -0.015 0.000 0.271 118 N C 0.435 176.023 175.510 0.129 0.000 1.174 118 N CA 0.121 53.238 53.050 0.111 0.000 1.096 118 N CB -0.365 38.179 38.487 0.095 0.000 1.403 118 N HN 0.283 nan 8.380 nan 0.000 0.522 119 N N -1.327 117.448 118.700 0.126 0.000 2.286 119 N HA 0.017 4.748 4.740 -0.015 0.000 0.245 119 N C 0.483 176.053 175.510 0.101 0.000 1.363 119 N CA -0.235 52.890 53.050 0.125 0.000 0.822 119 N CB -0.232 38.307 38.487 0.087 0.000 1.345 119 N HN -0.144 nan 8.380 nan 0.000 0.494 120 T N 0.082 114.676 114.554 0.067 0.000 2.720 120 T HA -0.123 4.218 4.350 -0.015 0.000 0.268 120 T C 0.639 175.259 174.700 -0.133 0.000 1.037 120 T CA 1.428 63.478 62.100 -0.084 0.000 1.144 120 T CB -0.291 68.451 68.868 -0.210 0.000 0.864 120 T HN 0.398 nan 8.240 nan 0.000 0.444 121 H N 0.560 119.635 119.070 0.008 0.000 2.538 121 H HA 0.296 4.843 4.556 -0.015 0.000 0.286 121 H C 1.880 177.228 175.328 0.034 0.000 1.035 121 H CA -0.135 55.869 56.048 -0.073 0.000 1.169 121 H CB -0.112 29.419 29.762 -0.384 0.000 1.417 121 H HN 0.553 nan 8.280 nan 0.000 0.567 122 E N 0.738 121.030 120.200 0.154 0.000 2.058 122 E HA -0.183 4.158 4.350 -0.015 0.000 0.194 122 E C 1.721 178.375 176.600 0.090 0.000 0.997 122 E CA 0.838 57.307 56.400 0.116 0.000 0.801 122 E CB 0.400 30.151 29.700 0.087 0.000 0.746 122 E HN 0.280 nan 8.360 nan 0.000 0.450 123 Q N -0.337 119.521 119.800 0.096 0.000 2.119 123 Q HA -0.183 4.149 4.340 -0.015 0.000 0.201 123 Q C 2.109 178.178 176.000 0.116 0.000 0.972 123 Q CA 1.449 57.301 55.803 0.082 0.000 0.847 123 Q CB -0.343 28.436 28.738 0.070 0.000 0.903 123 Q HN 0.432 nan 8.270 nan 0.000 0.433 124 H N 0.796 119.881 119.070 0.025 0.000 2.352 124 H HA -0.058 4.490 4.556 -0.014 0.000 0.299 124 H C 1.995 177.316 175.328 -0.012 0.000 1.097 124 H CA 1.563 57.609 56.048 -0.003 0.000 1.311 124 H CB -0.354 29.391 29.762 -0.028 0.000 1.377 124 H HN 0.129 nan 8.280 nan 0.000 0.504 125 L N -0.333 120.804 121.223 -0.143 0.000 2.056 125 L HA -0.127 4.204 4.340 -0.015 0.000 0.207 125 L C 2.864 179.676 176.870 -0.097 0.000 1.078 125 L CA 1.315 56.041 54.840 -0.190 0.000 0.749 125 L CB -0.365 41.653 42.059 -0.068 0.000 0.901 125 L HN 0.216 nan 8.230 nan 0.000 0.433 126 R N 0.179 120.661 120.500 -0.030 0.000 2.096 126 R HA -0.169 4.162 4.340 -0.015 0.000 0.235 126 R C 2.330 178.605 176.300 -0.041 0.000 1.127 126 R CA 1.328 57.413 56.100 -0.024 0.000 0.968 126 R CB -0.081 30.219 30.300 0.000 0.000 0.861 126 R HN 0.313 nan 8.270 nan 0.000 0.440 127 K N -0.317 120.075 120.400 -0.014 0.000 2.026 127 K HA -0.063 4.248 4.320 -0.015 0.000 0.208 127 K C 2.166 178.740 176.600 -0.042 0.000 1.048 127 K CA 1.693 57.976 56.287 -0.006 0.000 0.929 127 K CB -0.001 32.539 32.500 0.068 0.000 0.713 127 K HN 0.016 nan 8.250 nan 0.000 0.439 128 S N 0.914 116.568 115.700 -0.078 0.000 2.382 128 S HA -0.174 4.287 4.470 -0.015 0.000 0.228 128 S C 1.865 176.407 174.600 -0.096 0.000 1.027 128 S CA 1.115 59.258 58.200 -0.096 0.000 0.991 128 S CB -0.135 62.965 63.200 -0.168 0.000 0.823 128 S HN 0.343 nan 8.310 nan 0.000 0.469 129 E N 1.115 121.258 120.200 -0.094 0.000 2.110 129 E HA -0.133 4.208 4.350 -0.015 0.000 0.193 129 E C 2.103 178.556 176.600 -0.245 0.000 0.988 129 E CA 0.928 57.266 56.400 -0.104 0.000 0.804 129 E CB -0.181 29.490 29.700 -0.048 0.000 0.745 129 E HN 0.494 nan 8.360 nan 0.000 0.458 130 A N 0.648 123.351 122.820 -0.196 0.000 1.930 130 A HA -0.224 4.087 4.320 -0.015 0.000 0.217 130 A C 2.069 179.518 177.584 -0.225 0.000 1.175 130 A CA 1.608 53.506 52.037 -0.232 0.000 0.627 130 A CB -0.464 18.449 19.000 -0.144 0.000 0.815 130 A HN 0.248 nan 8.150 nan 0.000 0.443 131 Q N -0.183 119.524 119.800 -0.155 0.000 2.079 131 Q HA 0.016 4.347 4.340 -0.015 0.000 0.200 131 Q C 2.046 177.963 176.000 -0.138 0.000 0.974 131 Q CA 1.985 57.717 55.803 -0.118 0.000 0.840 131 Q CB -0.546 28.151 28.738 -0.068 0.000 0.898 131 Q HN 0.548 nan 8.270 nan 0.000 0.430 132 A N 0.675 123.403 122.820 -0.153 0.000 1.972 132 A HA -0.188 4.123 4.320 -0.015 0.000 0.219 132 A C 1.844 179.277 177.584 -0.252 0.000 1.169 132 A CA 1.572 53.543 52.037 -0.110 0.000 0.635 132 A CB -0.417 18.596 19.000 0.022 0.000 0.810 132 A HN 0.377 nan 8.150 nan 0.000 0.446 133 K N -0.053 119.958 120.400 -0.648 0.000 2.057 133 K HA -0.136 4.175 4.320 -0.015 0.000 0.206 133 K C 2.067 178.495 176.600 -0.287 0.000 1.050 133 K CA 1.201 57.027 56.287 -0.768 0.000 0.935 133 K CB -0.235 31.628 32.500 -1.062 0.000 0.715 133 K HN 0.402 nan 8.250 nan 0.000 0.439 134 K N 2.257 122.516 120.400 -0.234 0.000 2.057 134 K HA -0.176 4.135 4.320 -0.015 0.000 0.207 134 K C 1.246 177.803 176.600 -0.073 0.000 1.049 134 K CA 1.602 57.812 56.287 -0.128 0.000 0.931 134 K CB 0.048 32.480 32.500 -0.113 0.000 0.714 134 K HN 0.236 nan 8.250 nan 0.000 0.440 135 E N 0.845 121.007 120.200 -0.063 0.000 2.502 135 E HA 0.001 4.342 4.350 -0.015 0.000 0.194 135 E C -0.493 176.114 176.600 0.010 0.000 1.062 135 E CA -0.089 56.298 56.400 -0.021 0.000 0.867 135 E CB 0.069 29.760 29.700 -0.016 0.000 0.888 135 E HN 0.209 nan 8.360 nan 0.000 0.510 136 K N 1.000 121.411 120.400 0.019 0.000 3.311 136 K HA -0.207 4.104 4.320 -0.015 0.000 0.270 136 K C -0.630 176.035 176.600 0.108 0.000 0.927 136 K CA 0.310 56.652 56.287 0.091 0.000 0.706 136 K CB -1.630 30.909 32.500 0.065 0.000 1.418 136 K HN 0.265 nan 8.250 nan 0.000 0.459 137 L N 1.464 122.764 121.223 0.128 0.000 2.319 137 L HA 0.113 4.444 4.340 -0.015 0.000 0.280 137 L C 1.430 178.286 176.870 -0.022 0.000 1.099 137 L CA -0.208 54.671 54.840 0.065 0.000 0.828 137 L CB 0.612 42.699 42.059 0.047 0.000 1.150 137 L HN 0.412 nan 8.230 nan 0.000 0.442 138 N N 1.546 120.170 118.700 -0.126 0.000 1.758 138 N HA -0.327 4.404 4.740 -0.015 0.000 0.152 138 N C 1.158 176.188 175.510 -0.800 0.000 0.558 138 N CA 2.007 54.770 53.050 -0.478 0.000 1.229 138 N CB -0.723 37.422 38.487 -0.569 0.000 1.337 138 N HN 0.468 nan 8.380 nan 0.000 0.432 139 I N 0.527 120.424 120.570 -1.122 0.000 2.229 139 I HA -0.224 3.937 4.170 -0.015 0.000 0.250 139 I C 2.037 177.748 176.117 -0.677 0.000 1.096 139 I CA 1.300 62.019 61.300 -0.970 0.000 1.358 139 I CB -0.965 36.307 38.000 -1.214 0.000 1.047 139 I HN 0.459 nan 8.210 nan 0.000 0.422 140 W N 0.556 121.742 121.300 -0.190 0.000 3.388 140 W HA 0.193 4.847 4.660 -0.010 0.000 0.324 140 W C 1.481 177.965 176.519 -0.059 0.000 1.250 140 W CA -0.016 57.269 57.345 -0.100 0.000 1.809 140 W CB -0.306 29.095 29.460 -0.097 0.000 1.083 140 W HN 0.026 nan 8.180 nan 0.000 0.685 141 S N 0.000 115.753 115.700 0.088 0.000 2.498 141 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 141 S CA 0.000 58.257 58.200 0.094 0.000 1.107 141 S CB 0.000 63.252 63.200 0.087 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517