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 2wz5_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGVTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.035 19.000 0.057 0.000 0.831 2 T N 2.415 117.010 114.554 0.069 0.000 2.856 2 T HA 0.690 4.913 4.350 -0.211 0.000 0.283 2 T C -0.399 174.357 174.700 0.094 0.000 1.008 2 T CA -0.459 61.679 62.100 0.064 0.000 0.997 2 T CB 1.428 70.325 68.868 0.049 0.000 0.992 2 T HN 0.610 nan 8.240 nan 0.000 0.454 3 K N 0.920 121.371 120.400 0.084 0.000 2.469 3 K HA 0.841 5.034 4.320 -0.211 0.000 0.254 3 K C -1.033 175.615 176.600 0.080 0.000 0.939 3 K CA -0.936 55.419 56.287 0.112 0.000 0.812 3 K CB 2.628 35.195 32.500 0.112 0.000 1.301 3 K HN 0.703 nan 8.250 nan 0.000 0.433 4 A N 1.032 123.923 122.820 0.117 0.000 2.593 4 A HA 0.855 5.048 4.320 -0.211 0.000 0.290 4 A C -1.720 175.979 177.584 0.192 0.000 1.126 4 A CA -0.733 51.352 52.037 0.082 0.000 0.695 4 A CB 2.053 21.004 19.000 -0.081 0.000 1.290 4 A HN 0.405 nan 8.150 nan 0.000 0.414 5 V N -0.996 119.008 119.914 0.149 0.000 3.120 5 V HA 0.690 4.683 4.120 -0.211 0.000 0.303 5 V C -1.569 174.607 176.094 0.136 0.000 1.238 5 V CA -0.216 62.160 62.300 0.126 0.000 1.008 5 V CB 1.780 33.610 31.823 0.013 0.000 1.064 5 V HN 1.834 nan 8.190 nan 0.000 0.434 6 C N 5.167 124.544 119.300 0.130 0.000 2.642 6 C HA 0.758 5.092 4.460 -0.211 0.000 0.344 6 C C -0.922 174.089 174.990 0.035 0.000 1.110 6 C CA -0.327 58.750 59.018 0.099 0.000 1.298 6 C CB 0.916 28.773 27.740 0.196 0.000 1.827 6 C HN 0.843 nan 8.230 nan 0.000 0.467 7 V N 7.420 127.342 119.914 0.014 0.000 2.364 7 V HA 0.364 4.357 4.120 -0.211 0.000 0.272 7 V C 0.088 176.182 176.094 0.000 0.000 1.036 7 V CA -0.137 62.162 62.300 -0.002 0.000 0.880 7 V CB 1.076 32.893 31.823 -0.010 0.000 0.991 7 V HN 0.733 nan 8.190 nan 0.000 0.460 8 L N 6.272 127.495 121.223 0.001 0.000 2.292 8 L HA 0.561 4.774 4.340 -0.211 0.000 0.284 8 L C 0.208 177.067 176.870 -0.018 0.000 1.065 8 L CA -0.117 54.721 54.840 -0.003 0.000 0.806 8 L CB 0.784 42.851 42.059 0.013 0.000 1.175 8 L HN 0.530 nan 8.230 nan 0.000 0.431 9 K N 2.221 122.606 120.400 -0.024 0.000 2.464 9 K HA 0.837 5.030 4.320 -0.211 0.000 0.253 9 K C -0.540 176.041 176.600 -0.032 0.000 0.933 9 K CA -0.785 55.486 56.287 -0.027 0.000 0.801 9 K CB 2.741 35.228 32.500 -0.022 0.000 1.271 9 K HN 0.763 nan 8.250 nan 0.000 0.430 10 G N 1.337 110.118 108.800 -0.032 0.000 2.523 10 G HA2 0.224 4.057 3.960 -0.211 0.000 0.291 10 G HA3 0.224 4.057 3.960 -0.211 0.000 0.291 10 G C -1.757 173.127 174.900 -0.027 0.000 1.450 10 G CA -0.785 44.295 45.100 -0.033 0.000 0.790 10 G HN 0.413 nan 8.290 nan 0.000 0.496 11 D N -0.323 120.064 120.400 -0.022 0.000 2.424 11 D HA 0.514 5.027 4.640 -0.211 0.000 0.244 11 D C 1.091 177.380 176.300 -0.018 0.000 1.134 11 D CA 1.703 55.694 54.000 -0.016 0.000 0.881 11 D CB 1.528 42.322 40.800 -0.010 0.000 1.191 11 D HN 1.006 nan 8.370 nan 0.000 0.445 12 G N 1.901 110.691 108.800 -0.016 0.000 4.399 12 G HA2 -0.065 3.768 3.960 -0.211 0.000 0.158 12 G HA3 -0.065 3.768 3.960 -0.211 0.000 0.158 12 G C -1.970 172.920 174.900 -0.016 0.000 1.911 12 G CA -0.649 44.440 45.100 -0.017 0.000 0.926 12 G HN 0.524 nan 8.290 nan 0.000 0.292 13 P HA 0.640 nan 4.420 nan 0.000 0.275 13 P C -0.684 176.596 177.300 -0.033 0.000 1.227 13 P CA -0.341 62.745 63.100 -0.023 0.000 0.781 13 P CB 1.943 33.631 31.700 -0.021 0.000 0.906 14 V N 3.757 123.648 119.914 -0.039 0.000 2.383 14 V HA 0.264 4.257 4.120 -0.211 0.000 0.275 14 V C 0.054 176.121 176.094 -0.045 0.000 1.036 14 V CA -0.273 61.995 62.300 -0.054 0.000 0.889 14 V CB 0.693 32.476 31.823 -0.066 0.000 0.985 14 V HN 0.530 nan 8.190 nan 0.000 0.459 15 Q N 2.949 122.721 119.800 -0.046 0.000 2.323 15 Q HA 0.719 4.932 4.340 -0.211 0.000 0.271 15 Q C -0.182 175.793 176.000 -0.042 0.000 1.048 15 Q CA -0.574 55.207 55.803 -0.038 0.000 0.792 15 Q CB 2.852 31.571 28.738 -0.032 0.000 1.280 15 Q HN 0.892 nan 8.270 nan 0.000 0.441 16 G N 1.483 110.262 108.800 -0.034 0.000 2.659 16 G HA2 0.735 4.568 3.960 -0.211 0.000 0.296 16 G HA3 0.735 4.568 3.960 -0.211 0.000 0.296 16 G C -1.722 173.157 174.900 -0.035 0.000 1.369 16 G CA -0.505 44.572 45.100 -0.037 0.000 0.937 16 G HN 0.572 nan 8.290 nan 0.000 0.485 17 I N 1.488 122.024 120.570 -0.056 0.000 2.468 17 I HA 0.528 4.571 4.170 -0.211 0.000 0.285 17 I C -1.401 174.632 176.117 -0.140 0.000 1.039 17 I CA -1.090 60.163 61.300 -0.077 0.000 1.074 17 I CB 1.305 39.261 38.000 -0.073 0.000 1.228 17 I HN 0.175 nan 8.210 nan 0.000 0.436 18 I N 7.055 127.529 120.570 -0.161 0.000 2.466 18 I HA 0.424 4.467 4.170 -0.211 0.000 0.289 18 I C -0.591 175.227 176.117 -0.498 0.000 1.026 18 I CA -0.627 60.479 61.300 -0.324 0.000 1.078 18 I CB 1.751 39.641 38.000 -0.184 0.000 1.249 18 I HN 0.551 nan 8.210 nan 0.000 0.429 19 N N 5.797 123.962 118.700 -0.891 0.000 2.417 19 N HA 0.601 5.215 4.740 -0.211 0.000 0.300 19 N C -1.254 173.580 175.510 -1.127 0.000 1.102 19 N CA -0.293 52.145 53.050 -1.020 0.000 0.886 19 N CB 2.268 39.751 38.487 -1.674 0.000 1.203 19 N HN 0.223 nan 8.380 nan 0.000 0.496 20 F N 0.198 119.916 119.950 -0.387 0.000 2.520 20 F HA 0.389 4.808 4.527 -0.179 0.000 0.322 20 F C 0.454 176.306 175.800 0.088 0.000 1.103 20 F CA -0.758 57.198 58.000 -0.073 0.000 0.926 20 F CB 2.027 41.012 39.000 -0.025 0.000 1.154 20 F HN 0.324 nan 8.300 nan 0.000 0.453 21 E N 2.085 122.554 120.200 0.447 0.000 2.308 21 E HA 0.330 4.553 4.350 -0.211 0.000 0.275 21 E C -1.756 174.997 176.600 0.254 0.000 0.890 21 E CA -0.717 55.898 56.400 0.358 0.000 0.754 21 E CB 2.033 31.992 29.700 0.432 0.000 1.207 21 E HN 0.719 nan 8.360 nan 0.000 0.426 22 Q N 4.200 124.105 119.800 0.176 0.000 2.337 22 Q HA 0.244 4.458 4.340 -0.211 0.000 0.260 22 Q C -0.108 175.948 176.000 0.092 0.000 0.982 22 Q CA -0.332 55.547 55.803 0.126 0.000 0.734 22 Q CB 1.167 29.971 28.738 0.110 0.000 1.272 22 Q HN 0.558 nan 8.270 nan 0.000 0.461 23 K N 1.422 121.868 120.400 0.077 0.000 2.147 23 K HA -0.108 4.085 4.320 -0.211 0.000 0.205 23 K C -0.121 176.506 176.600 0.044 0.000 1.049 23 K CA 1.375 57.694 56.287 0.055 0.000 0.936 23 K CB 0.308 32.833 32.500 0.041 0.000 0.722 23 K HN 0.608 nan 8.250 nan 0.000 0.446 24 E N -1.367 118.860 120.200 0.044 0.000 2.352 24 E HA 0.118 4.341 4.350 -0.211 0.000 0.280 24 E C -0.185 176.436 176.600 0.034 0.000 0.930 24 E CA -0.360 56.060 56.400 0.033 0.000 0.765 24 E CB 1.692 31.408 29.700 0.026 0.000 1.219 24 E HN -0.057 nan 8.360 nan 0.000 0.434 25 S N 1.661 117.376 115.700 0.026 0.000 2.481 25 S HA -0.162 4.182 4.470 -0.211 0.000 0.231 25 S C 0.950 175.560 174.600 0.017 0.000 0.996 25 S CA 1.117 59.331 58.200 0.022 0.000 0.942 25 S CB -0.571 62.638 63.200 0.014 0.000 0.768 25 S HN 0.628 nan 8.310 nan 0.000 0.520 26 N N 1.602 120.311 118.700 0.015 0.000 2.276 26 N HA 0.303 4.916 4.740 -0.211 0.000 0.212 26 N C 0.374 175.897 175.510 0.022 0.000 1.127 26 N CA 0.195 53.252 53.050 0.011 0.000 0.834 26 N CB -0.089 38.401 38.487 0.004 0.000 1.014 26 N HN 0.444 nan 8.380 nan 0.000 0.491 27 G N 0.278 109.098 108.800 0.034 0.000 2.735 27 G HA2 0.614 4.447 3.960 -0.211 0.000 0.301 27 G HA3 0.614 4.447 3.960 -0.211 0.000 0.301 27 G C -2.951 171.985 174.900 0.060 0.000 1.279 27 G CA -1.561 43.564 45.100 0.042 0.000 1.019 27 G HN 0.015 nan 8.290 nan 0.000 0.497 28 P HA 0.343 nan 4.420 nan 0.000 0.274 28 P C -0.620 176.747 177.300 0.110 0.000 1.237 28 P CA -0.355 62.796 63.100 0.085 0.000 0.793 28 P CB 1.549 33.293 31.700 0.074 0.000 0.977 29 V N 2.272 122.272 119.914 0.143 0.000 2.370 29 V HA 0.264 4.257 4.120 -0.211 0.000 0.283 29 V C 0.673 176.898 176.094 0.218 0.000 1.023 29 V CA -0.567 61.852 62.300 0.198 0.000 0.857 29 V CB 0.838 32.806 31.823 0.242 0.000 0.985 29 V HN 0.423 nan 8.190 nan 0.000 0.443 30 K N 3.307 123.854 120.400 0.245 0.000 2.205 30 K HA 0.654 4.847 4.320 -0.211 0.000 0.279 30 K C -1.006 175.823 176.600 0.380 0.000 1.027 30 K CA -0.446 56.002 56.287 0.268 0.000 0.932 30 K CB 1.833 34.453 32.500 0.200 0.000 1.032 30 K HN 0.475 nan 8.250 nan 0.000 0.466 31 V N 3.871 123.959 119.914 0.291 0.000 2.483 31 V HA 0.498 4.491 4.120 -0.211 0.000 0.297 31 V C -1.067 175.149 176.094 0.204 0.000 1.027 31 V CA -0.846 61.485 62.300 0.051 0.000 0.855 31 V CB 0.578 32.382 31.823 -0.032 0.000 0.995 31 V HN 0.930 nan 8.190 nan 0.000 0.424 32 W N 3.499 124.680 121.300 -0.198 0.000 3.167 32 W HA 0.953 5.607 4.660 -0.010 0.000 0.324 32 W C -0.078 176.360 176.519 -0.134 0.000 1.230 32 W CA -0.079 57.189 57.345 -0.128 0.000 1.184 32 W CB 1.453 30.865 29.460 -0.080 0.000 1.414 32 W HN 0.997 nan 8.180 nan 0.000 0.551 33 G N 0.441 109.223 108.800 -0.030 0.000 2.398 33 G HA2 0.424 4.257 3.960 -0.211 0.000 0.251 33 G HA3 0.424 4.257 3.960 -0.211 0.000 0.251 33 G C -1.545 173.322 174.900 -0.055 0.000 1.277 33 G CA -0.200 44.837 45.100 -0.105 0.000 0.927 33 G HN 1.093 nan 8.290 nan 0.000 0.477 34 S N -1.037 114.615 115.700 -0.079 0.000 2.541 34 S HA 0.786 5.129 4.470 -0.211 0.000 0.271 34 S C -1.369 173.182 174.600 -0.083 0.000 1.133 34 S CA -0.654 57.504 58.200 -0.070 0.000 0.876 34 S CB 1.179 64.356 63.200 -0.039 0.000 1.105 34 S HN 0.798 nan 8.310 nan 0.000 0.470 35 I N 3.868 124.382 120.570 -0.094 0.000 2.499 35 I HA 0.463 4.507 4.170 -0.211 0.000 0.288 35 I C -0.524 175.540 176.117 -0.088 0.000 1.048 35 I CA -0.781 60.462 61.300 -0.096 0.000 1.062 35 I CB 2.153 40.075 38.000 -0.131 0.000 1.238 35 I HN 0.631 nan 8.210 nan 0.000 0.426 36 K N 3.181 123.536 120.400 -0.074 0.000 2.350 36 K HA 0.853 5.046 4.320 -0.211 0.000 0.241 36 K C 0.505 177.062 176.600 -0.072 0.000 0.994 36 K CA -0.481 55.767 56.287 -0.065 0.000 0.839 36 K CB 2.097 34.570 32.500 -0.045 0.000 1.244 36 K HN 0.738 nan 8.250 nan 0.000 0.443 37 G N -0.385 108.378 108.800 -0.063 0.000 2.132 37 G HA2 -0.215 3.618 3.960 -0.211 0.000 0.234 37 G HA3 -0.215 3.618 3.960 -0.211 0.000 0.234 37 G C -0.126 174.727 174.900 -0.079 0.000 0.989 37 G CA 0.107 45.172 45.100 -0.058 0.000 0.676 37 G HN 0.993 nan 8.290 nan 0.000 0.522 38 V N -1.977 117.867 119.914 -0.117 0.000 2.994 38 V HA 0.947 4.941 4.120 -0.211 0.000 0.318 38 V C 0.802 176.868 176.094 -0.047 0.000 1.085 38 V CA -0.096 62.097 62.300 -0.179 0.000 0.998 38 V CB 1.389 32.904 31.823 -0.514 0.000 1.063 38 V HN 1.129 nan 8.190 nan 0.000 0.447 39 T N -0.555 114.042 114.554 0.072 0.000 2.926 39 T HA 0.270 4.493 4.350 -0.211 0.000 0.307 39 T C 0.158 174.990 174.700 0.220 0.000 1.059 39 T CA -0.090 62.103 62.100 0.155 0.000 1.122 39 T CB 0.576 69.548 68.868 0.173 0.000 0.972 39 T HN 1.169 nan 8.240 nan 0.000 0.545 40 E N 1.036 121.304 120.200 0.112 0.000 2.481 40 E HA 0.376 4.599 4.350 -0.211 0.000 0.263 40 E C 0.753 177.401 176.600 0.080 0.000 0.992 40 E CA 0.558 57.009 56.400 0.085 0.000 0.938 40 E CB -0.569 29.157 29.700 0.042 0.000 0.933 40 E HN 1.191 nan 8.360 nan 0.000 0.453 41 G N 2.048 110.885 108.800 0.062 0.000 2.409 41 G HA2 -0.115 3.719 3.960 -0.211 0.000 0.421 41 G HA3 -0.115 3.719 3.960 -0.211 0.000 0.421 41 G C -1.373 173.504 174.900 -0.038 0.000 1.259 41 G CA -0.509 44.586 45.100 -0.008 0.000 1.011 41 G HN 0.516 nan 8.290 nan 0.000 0.497 42 L N 1.681 122.817 121.223 -0.144 0.000 2.350 42 L HA 0.614 4.827 4.340 -0.211 0.000 0.275 42 L C 0.382 177.031 176.870 -0.368 0.000 1.099 42 L CA -0.147 54.617 54.840 -0.128 0.000 0.808 42 L CB 1.155 43.173 42.059 -0.067 0.000 1.149 42 L HN 0.602 nan 8.230 nan 0.000 0.442 43 H N 1.750 120.837 119.070 0.028 0.000 2.689 43 H HA 0.354 4.785 4.556 -0.207 0.000 0.346 43 H C 0.034 175.411 175.328 0.082 0.000 1.037 43 H CA -0.723 55.362 56.048 0.060 0.000 1.234 43 H CB 1.807 31.592 29.762 0.038 0.000 1.572 43 H HN 0.745 nan 8.280 nan 0.000 0.524 44 G N 1.618 110.530 108.800 0.187 0.000 2.491 44 G HA2 0.197 4.030 3.960 -0.211 0.000 0.238 44 G HA3 0.197 4.030 3.960 -0.211 0.000 0.238 44 G C -0.986 173.945 174.900 0.051 0.000 1.277 44 G CA 0.098 45.248 45.100 0.084 0.000 0.851 44 G HN 0.395 nan 8.290 nan 0.000 0.573 45 F N 2.237 121.905 119.950 -0.470 0.000 2.745 45 F HA 0.483 4.864 4.527 -0.243 0.000 0.343 45 F C -0.576 175.030 175.800 -0.324 0.000 1.196 45 F CA -0.982 56.855 58.000 -0.271 0.000 1.021 45 F CB 1.024 39.986 39.000 -0.062 0.000 1.297 45 F HN 0.648 nan 8.300 nan 0.000 0.486 46 H N 2.675 121.721 119.070 -0.040 0.000 2.980 46 H HA 0.667 5.099 4.556 -0.207 0.000 0.367 46 H C -1.263 174.020 175.328 -0.076 0.000 1.206 46 H CA -1.460 54.521 56.048 -0.112 0.000 1.126 46 H CB 1.923 31.538 29.762 -0.244 0.000 1.838 46 H HN 0.199 nan 8.280 nan 0.000 0.552 47 V N 2.734 122.687 119.914 0.065 0.000 2.432 47 V HA 0.098 4.092 4.120 -0.211 0.000 0.271 47 V C 0.234 176.394 176.094 0.110 0.000 1.046 47 V CA -0.306 62.032 62.300 0.064 0.000 0.945 47 V CB 0.041 31.871 31.823 0.013 0.000 0.992 47 V HN 0.712 nan 8.190 nan 0.000 0.471 48 H N 2.781 121.849 119.070 -0.004 0.000 2.496 48 H HA 0.227 4.655 4.556 -0.213 0.000 0.342 48 H C 0.865 176.133 175.328 -0.100 0.000 1.170 48 H CA -0.420 55.636 56.048 0.012 0.000 1.274 48 H CB 2.236 32.029 29.762 0.052 0.000 1.538 48 H HN 0.745 nan 8.280 nan 0.000 0.542 49 E N 1.800 121.917 120.200 -0.138 0.000 2.072 49 E HA -0.095 4.128 4.350 -0.211 0.000 0.191 49 E C -0.442 175.866 176.600 -0.487 0.000 0.985 49 E CA 0.962 57.122 56.400 -0.401 0.000 0.801 49 E CB 0.268 29.472 29.700 -0.826 0.000 0.750 49 E HN 0.247 nan 8.360 nan 0.000 0.452 50 F N -0.539 119.432 119.950 0.035 0.000 2.450 50 F HA 0.421 4.821 4.527 -0.212 0.000 0.332 50 F C 0.998 176.783 175.800 -0.024 0.000 1.093 50 F CA -0.837 57.159 58.000 -0.006 0.000 1.003 50 F CB 1.661 40.669 39.000 0.013 0.000 1.151 50 F HN -0.131 nan 8.300 nan 0.000 0.474 51 G N 1.138 110.018 108.800 0.133 0.000 3.574 51 G HA2 0.089 3.922 3.960 -0.211 0.000 0.262 51 G HA3 0.089 3.922 3.960 -0.211 0.000 0.262 51 G C -0.749 174.184 174.900 0.054 0.000 1.231 51 G CA -0.102 45.026 45.100 0.048 0.000 1.608 51 G HN 0.494 nan 8.290 nan 0.000 0.628 52 D N 0.360 120.814 120.400 0.091 0.000 2.440 52 D HA 0.217 4.730 4.640 -0.211 0.000 0.239 52 D C -0.041 176.281 176.300 0.036 0.000 1.084 52 D CA -0.628 53.400 54.000 0.047 0.000 0.843 52 D CB 0.951 41.769 40.800 0.029 0.000 1.097 52 D HN -0.014 nan 8.370 nan 0.000 0.531 53 N N 2.232 120.938 118.700 0.010 0.000 2.401 53 N HA 0.063 4.676 4.740 -0.211 0.000 0.264 53 N C 1.049 176.555 175.510 -0.006 0.000 1.238 53 N CA -0.127 52.923 53.050 0.000 0.000 0.889 53 N CB 0.873 39.355 38.487 -0.008 0.000 1.196 53 N HN 0.323 nan 8.380 nan 0.000 0.511 54 T N 0.230 114.780 114.554 -0.007 0.000 2.635 54 T HA -0.155 4.068 4.350 -0.211 0.000 0.267 54 T C 1.387 176.081 174.700 -0.010 0.000 1.040 54 T CA 1.783 63.875 62.100 -0.013 0.000 1.156 54 T CB 0.053 68.909 68.868 -0.020 0.000 0.863 54 T HN 0.378 nan 8.240 nan 0.000 0.430 55 A N 0.277 123.093 122.820 -0.007 0.000 2.630 55 A HA 0.658 4.851 4.320 -0.211 0.000 0.290 55 A C 0.986 178.568 177.584 -0.004 0.000 1.267 55 A CA 0.413 52.447 52.037 -0.005 0.000 0.950 55 A CB -0.422 18.576 19.000 -0.003 0.000 1.144 55 A HN 0.819 nan 8.150 nan 0.000 0.527 56 G N -1.731 107.065 108.800 -0.007 0.000 2.466 56 G HA2 -0.157 3.676 3.960 -0.211 0.000 0.316 56 G HA3 -0.157 3.676 3.960 -0.211 0.000 0.316 56 G C 0.688 175.579 174.900 -0.015 0.000 1.270 56 G CA -0.367 44.725 45.100 -0.012 0.000 0.982 56 G HN 0.546 nan 8.290 nan 0.000 0.506 57 c N -0.478 118.102 118.600 -0.033 0.000 2.419 57 c HA 0.091 4.534 4.570 -0.211 0.000 0.281 57 c C 3.142 177.211 174.090 -0.035 0.000 1.336 57 c CA 2.101 58.395 56.329 -0.058 0.000 1.770 57 c CB -1.337 41.109 42.510 -0.106 0.000 1.929 57 c HN 1.028 nan 8.230 nan 0.000 0.509 58 T N 0.756 115.308 114.554 -0.003 0.000 2.737 58 T HA -0.163 4.060 4.350 -0.211 0.000 0.269 58 T C 1.815 176.555 174.700 0.066 0.000 1.040 58 T CA 2.140 64.260 62.100 0.035 0.000 1.142 58 T CB -0.255 68.634 68.868 0.034 0.000 0.861 58 T HN 0.601 nan 8.240 nan 0.000 0.456 59 S N 0.723 116.453 115.700 0.050 0.000 2.469 59 S HA 0.105 4.448 4.470 -0.211 0.000 0.238 59 S C 2.251 176.942 174.600 0.151 0.000 0.998 59 S CA 0.718 58.959 58.200 0.068 0.000 0.957 59 S CB -0.370 62.846 63.200 0.027 0.000 0.764 59 S HN 0.672 nan 8.310 nan 0.000 0.514 60 A N 1.049 123.960 122.820 0.152 0.000 2.168 60 A HA 0.447 4.640 4.320 -0.211 0.000 0.215 60 A C 1.456 179.257 177.584 0.361 0.000 1.152 60 A CA 0.923 53.100 52.037 0.232 0.000 0.716 60 A CB -0.994 18.062 19.000 0.092 0.000 0.794 60 A HN 0.788 nan 8.150 nan 0.000 0.465 61 G N -0.819 108.189 108.800 0.347 0.000 2.593 61 G HA2 -0.169 3.664 3.960 -0.211 0.000 0.237 61 G HA3 -0.169 3.664 3.960 -0.211 0.000 0.237 61 G C -2.523 172.547 174.900 0.284 0.000 1.312 61 G CA -0.183 45.119 45.100 0.335 0.000 0.896 61 G HN 0.508 nan 8.290 nan 0.000 0.574 62 P HA 0.282 nan 4.420 nan 0.000 0.282 62 P C -0.085 177.091 177.300 -0.207 0.000 1.287 62 P CA -0.458 62.611 63.100 -0.052 0.000 0.792 62 P CB 0.269 31.886 31.700 -0.139 0.000 1.163 63 H N -1.003 117.735 119.070 -0.553 0.000 2.972 63 H HA -0.015 4.417 4.556 -0.207 0.000 0.343 63 H C 0.062 175.157 175.328 -0.389 0.000 1.054 63 H CA -0.562 55.121 56.048 -0.608 0.000 1.412 63 H CB -0.066 29.384 29.762 -0.520 0.000 1.385 63 H HN 0.288 nan 8.280 nan 0.000 0.600 64 F N 3.628 123.416 119.950 -0.269 0.000 2.557 64 F HA -0.027 4.375 4.527 -0.209 0.000 0.384 64 F C 0.221 175.886 175.800 -0.224 0.000 1.057 64 F CA -0.430 57.425 58.000 -0.243 0.000 1.169 64 F CB -0.108 38.785 39.000 -0.178 0.000 1.070 64 F HN 0.473 nan 8.300 nan 0.000 0.554 65 N N 8.081 126.442 118.700 -0.565 0.000 2.687 65 N HA 0.312 4.925 4.740 -0.211 0.000 0.275 65 N C -2.066 173.157 175.510 -0.479 0.000 1.789 65 N CA -1.582 51.163 53.050 -0.509 0.000 0.806 65 N CB 0.535 38.758 38.487 -0.441 0.000 1.256 65 N HN 0.248 nan 8.380 nan 0.000 0.500 66 P HA -0.066 nan 4.420 nan 0.000 0.222 66 P C 0.776 177.944 177.300 -0.220 0.000 1.147 66 P CA 0.862 63.717 63.100 -0.410 0.000 0.790 66 P CB 0.637 32.057 31.700 -0.466 0.000 0.780 67 L N -1.317 119.767 121.223 -0.232 0.000 2.667 67 L HA 0.197 4.410 4.340 -0.211 0.000 0.232 67 L C 0.417 177.240 176.870 -0.078 0.000 1.138 67 L CA -0.038 54.734 54.840 -0.115 0.000 0.921 67 L CB -0.291 41.705 42.059 -0.105 0.000 1.180 67 L HN -0.190 nan 8.230 nan 0.000 0.487 68 S N 0.580 116.228 115.700 -0.087 0.000 3.749 68 S HA -0.158 4.186 4.470 -0.211 0.000 0.348 68 S C 0.483 175.078 174.600 -0.009 0.000 1.045 68 S CA 0.619 58.792 58.200 -0.045 0.000 1.051 68 S CB -1.139 62.040 63.200 -0.036 0.000 0.898 68 S HN 0.461 nan 8.310 nan 0.000 0.472 69 R N 0.605 121.117 120.500 0.020 0.000 2.608 69 R HA 0.502 4.715 4.340 -0.211 0.000 0.255 69 R C 0.373 176.706 176.300 0.055 0.000 1.086 69 R CA -0.838 55.271 56.100 0.015 0.000 1.125 69 R CB 0.728 31.009 30.300 -0.032 0.000 1.193 69 R HN 0.178 nan 8.270 nan 0.000 0.553 70 K N 0.707 121.071 120.400 -0.060 0.000 2.126 70 K HA 0.090 4.284 4.320 -0.211 0.000 0.257 70 K C -0.110 176.191 176.600 -0.498 0.000 1.007 70 K CA -0.476 55.735 56.287 -0.127 0.000 0.928 70 K CB 0.508 32.958 32.500 -0.083 0.000 1.013 70 K HN 0.437 nan 8.250 nan 0.000 0.473 71 H N -0.454 118.181 119.070 -0.725 0.000 2.897 71 H HA 0.213 4.641 4.556 -0.213 0.000 0.347 71 H C 0.075 175.198 175.328 -0.343 0.000 1.068 71 H CA 1.266 56.847 56.048 -0.779 0.000 1.426 71 H CB 0.523 30.084 29.762 -0.335 0.000 1.410 71 H HN 0.679 nan 8.280 nan 0.000 0.597 72 G N 1.789 110.065 108.800 -0.873 0.000 2.782 72 G HA2 0.491 4.324 3.960 -0.211 0.000 0.304 72 G HA3 0.491 4.324 3.960 -0.211 0.000 0.304 72 G C -0.402 174.203 174.900 -0.493 0.000 1.315 72 G CA -0.503 44.290 45.100 -0.511 0.000 0.791 72 G HN 0.884 nan 8.290 nan 0.000 0.519 73 G N -0.758 107.913 108.800 -0.214 0.000 2.528 73 G HA2 0.548 4.381 3.960 -0.211 0.000 0.289 73 G HA3 0.548 4.381 3.960 -0.211 0.000 0.289 73 G C -0.980 173.879 174.900 -0.069 0.000 1.192 73 G CA -0.892 44.149 45.100 -0.098 0.000 0.921 73 G HN 0.338 nan 8.290 nan 0.000 0.512 74 P HA -0.056 nan 4.420 nan 0.000 0.220 74 P C 1.069 178.373 177.300 0.007 0.000 1.148 74 P CA 1.136 64.245 63.100 0.015 0.000 0.803 74 P CB 0.323 32.061 31.700 0.062 0.000 0.782 75 K N -0.771 119.629 120.400 0.001 0.000 2.426 75 K HA 0.056 4.249 4.320 -0.211 0.000 0.193 75 K C 0.316 176.908 176.600 -0.014 0.000 1.028 75 K CA 0.082 56.369 56.287 0.001 0.000 1.047 75 K CB -0.004 32.498 32.500 0.005 0.000 0.821 75 K HN 0.200 nan 8.250 nan 0.000 0.513 76 D N 1.323 121.703 120.400 -0.035 0.000 2.302 76 D HA -0.025 4.489 4.640 -0.211 0.000 0.248 76 D C 0.787 177.058 176.300 -0.047 0.000 1.094 76 D CA 0.129 54.101 54.000 -0.048 0.000 0.897 76 D CB 1.674 42.426 40.800 -0.080 0.000 1.200 76 D HN 0.096 nan 8.370 nan 0.000 0.429 77 E N 1.230 121.406 120.200 -0.039 0.000 2.047 77 E HA -0.206 4.017 4.350 -0.211 0.000 0.191 77 E C 0.071 176.639 176.600 -0.054 0.000 0.987 77 E CA 0.793 57.172 56.400 -0.035 0.000 0.799 77 E CB 0.259 29.944 29.700 -0.024 0.000 0.752 77 E HN 0.261 nan 8.360 nan 0.000 0.449 78 E N 0.933 121.092 120.200 -0.069 0.000 1.932 78 E HA 0.070 4.293 4.350 -0.211 0.000 0.275 78 E C -0.992 175.516 176.600 -0.153 0.000 1.159 78 E CA -0.086 56.257 56.400 -0.094 0.000 0.905 78 E CB 0.092 29.742 29.700 -0.083 0.000 1.059 78 E HN 0.215 nan 8.360 nan 0.000 0.400 79 R N 1.966 122.364 120.500 -0.170 0.000 2.716 79 R HA 0.424 4.637 4.340 -0.211 0.000 0.271 79 R C -0.848 175.334 176.300 -0.197 0.000 1.028 79 R CA -0.965 54.980 56.100 -0.259 0.000 0.883 79 R CB 0.619 30.804 30.300 -0.191 0.000 1.250 79 R HN 0.361 nan 8.270 nan 0.000 0.465 80 H N -0.062 118.931 119.070 -0.127 0.000 2.690 80 H HA 0.061 4.489 4.556 -0.213 0.000 0.365 80 H C 1.153 176.376 175.328 -0.176 0.000 1.142 80 H CA -0.511 55.452 56.048 -0.142 0.000 1.417 80 H CB 1.407 31.138 29.762 -0.051 0.000 1.446 80 H HN 0.285 nan 8.280 nan 0.000 0.599 81 V N 2.471 122.285 119.914 -0.165 0.000 2.392 81 V HA -0.230 3.763 4.120 -0.211 0.000 0.249 81 V C 2.311 178.406 176.094 0.001 0.000 1.059 81 V CA 2.335 64.518 62.300 -0.196 0.000 1.051 81 V CB -0.734 30.793 31.823 -0.493 0.000 0.658 81 V HN 1.077 nan 8.190 nan 0.000 0.455 82 G N -0.707 108.127 108.800 0.057 0.000 2.848 82 G HA2 -0.084 3.749 3.960 -0.211 0.000 0.208 82 G HA3 -0.084 3.749 3.960 -0.211 0.000 0.208 82 G C 0.185 175.127 174.900 0.069 0.000 1.152 82 G CA -0.053 45.110 45.100 0.106 0.000 0.789 82 G HN 0.452 nan 8.290 nan 0.000 0.531 83 D N 0.733 121.174 120.400 0.069 0.000 2.383 83 D HA 0.200 4.713 4.640 -0.211 0.000 0.245 83 D C 1.006 177.380 176.300 0.122 0.000 1.263 83 D CA 0.056 54.108 54.000 0.086 0.000 0.936 83 D CB 1.093 41.850 40.800 -0.072 0.000 1.053 83 D HN 0.119 nan 8.370 nan 0.000 0.507 84 L N 1.402 122.746 121.223 0.202 0.000 2.818 84 L HA 0.266 4.480 4.340 -0.211 0.000 0.243 84 L C 1.475 178.502 176.870 0.262 0.000 1.185 84 L CA -0.274 54.686 54.840 0.200 0.000 0.988 84 L CB -0.155 42.000 42.059 0.160 0.000 1.292 84 L HN 0.555 nan 8.230 nan 0.000 0.519 85 G N 0.899 109.850 108.800 0.252 0.000 2.520 85 G HA2 -0.238 3.596 3.960 -0.211 0.000 0.248 85 G HA3 -0.238 3.596 3.960 -0.211 0.000 0.248 85 G C -0.343 174.685 174.900 0.212 0.000 1.161 85 G CA -0.466 44.759 45.100 0.207 0.000 0.946 85 G HN 0.275 nan 8.290 nan 0.000 0.565 86 N N -0.071 118.721 118.700 0.153 0.000 2.265 86 N HA 0.620 5.233 4.740 -0.211 0.000 0.300 86 N C -0.122 175.406 175.510 0.030 0.000 1.148 86 N CA 0.209 53.324 53.050 0.108 0.000 0.772 86 N CB 2.471 41.001 38.487 0.072 0.000 1.434 86 N HN 1.236 nan 8.380 nan 0.000 0.481 87 V N -1.506 118.381 119.914 -0.045 0.000 2.732 87 V HA 0.725 4.718 4.120 -0.211 0.000 0.310 87 V C 0.033 176.117 176.094 -0.017 0.000 1.053 87 V CA -0.375 61.838 62.300 -0.146 0.000 0.957 87 V CB 1.584 33.180 31.823 -0.377 0.000 1.018 87 V HN 0.565 nan 8.190 nan 0.000 0.452 88 T N 3.068 117.609 114.554 -0.022 0.000 2.809 88 T HA 0.769 4.992 4.350 -0.211 0.000 0.284 88 T C 0.001 174.716 174.700 0.026 0.000 0.992 88 T CA 0.054 62.169 62.100 0.025 0.000 0.957 88 T CB 1.299 70.171 68.868 0.007 0.000 0.942 88 T HN 1.319 nan 8.240 nan 0.000 0.439 89 A N 3.227 126.094 122.820 0.079 0.000 2.310 89 A HA 0.668 4.861 4.320 -0.211 0.000 0.299 89 A C 0.259 177.865 177.584 0.037 0.000 1.147 89 A CA -0.852 51.213 52.037 0.048 0.000 0.818 89 A CB 0.339 19.379 19.000 0.067 0.000 1.096 89 A HN 0.865 nan 8.150 nan 0.000 0.495 90 D N 1.140 121.548 120.400 0.014 0.000 2.433 90 D HA 0.160 4.673 4.640 -0.211 0.000 0.255 90 D C 0.680 176.989 176.300 0.014 0.000 1.226 90 D CA -0.477 53.529 54.000 0.011 0.000 1.015 90 D CB 0.512 41.312 40.800 0.001 0.000 1.091 90 D HN 0.236 nan 8.370 nan 0.000 0.527 91 K N -0.607 119.799 120.400 0.011 0.000 2.280 91 K HA -0.105 4.088 4.320 -0.211 0.000 0.202 91 K C 0.812 177.416 176.600 0.007 0.000 1.047 91 K CA 0.853 57.146 56.287 0.011 0.000 0.942 91 K CB -0.257 32.248 32.500 0.008 0.000 0.739 91 K HN 0.453 nan 8.250 nan 0.000 0.457 92 D N -0.296 120.105 120.400 0.002 0.000 2.363 92 D HA -0.004 4.509 4.640 -0.211 0.000 0.220 92 D C 0.894 177.190 176.300 -0.007 0.000 0.994 92 D CA 0.783 54.781 54.000 -0.003 0.000 0.890 92 D CB 0.192 40.989 40.800 -0.005 0.000 0.906 92 D HN 0.385 nan 8.370 nan 0.000 0.530 93 G N 0.135 108.933 108.800 -0.004 0.000 2.147 93 G HA2 -0.256 3.577 3.960 -0.211 0.000 0.244 93 G HA3 -0.256 3.577 3.960 -0.211 0.000 0.244 93 G C 0.200 175.079 174.900 -0.035 0.000 1.005 93 G CA 0.269 45.361 45.100 -0.013 0.000 0.713 93 G HN 0.266 nan 8.290 nan 0.000 0.515 94 V N 0.456 120.354 119.914 -0.028 0.000 2.398 94 V HA 0.789 4.782 4.120 -0.211 0.000 0.286 94 V C 0.565 176.634 176.094 -0.041 0.000 1.026 94 V CA -0.164 62.113 62.300 -0.039 0.000 0.868 94 V CB 1.663 33.469 31.823 -0.028 0.000 0.982 94 V HN 1.168 nan 8.190 nan 0.000 0.443 95 A N 3.647 126.427 122.820 -0.066 0.000 2.273 95 A HA 0.662 4.855 4.320 -0.211 0.000 0.315 95 A C -0.638 176.893 177.584 -0.087 0.000 1.256 95 A CA -0.616 51.375 52.037 -0.078 0.000 0.851 95 A CB 0.424 19.354 19.000 -0.116 0.000 1.172 95 A HN 0.736 nan 8.150 nan 0.000 0.508 96 D N 1.927 122.288 120.400 -0.064 0.000 2.232 96 D HA 0.425 4.938 4.640 -0.211 0.000 0.242 96 D C -0.533 175.728 176.300 -0.065 0.000 1.093 96 D CA 0.172 54.143 54.000 -0.049 0.000 0.845 96 D CB 1.867 42.655 40.800 -0.020 0.000 1.124 96 D HN 0.178 nan 8.370 nan 0.000 0.467 97 V N 1.876 121.748 119.914 -0.070 0.000 2.398 97 V HA 0.464 4.458 4.120 -0.211 0.000 0.286 97 V C 0.139 176.245 176.094 0.019 0.000 1.026 97 V CA -0.375 61.867 62.300 -0.096 0.000 0.868 97 V CB 1.673 33.371 31.823 -0.208 0.000 0.982 97 V HN 0.464 nan 8.190 nan 0.000 0.443 98 S N 5.610 121.327 115.700 0.027 0.000 2.737 98 S HA 0.720 5.063 4.470 -0.211 0.000 0.269 98 S C -0.987 173.653 174.600 0.068 0.000 1.150 98 S CA -0.319 57.928 58.200 0.078 0.000 1.077 98 S CB 0.460 63.689 63.200 0.048 0.000 1.075 98 S HN 0.569 nan 8.310 nan 0.000 0.476 99 I N 2.788 123.422 120.570 0.107 0.000 2.730 99 I HA 0.513 4.556 4.170 -0.211 0.000 0.298 99 I C -0.460 175.731 176.117 0.123 0.000 1.089 99 I CA -0.681 60.687 61.300 0.113 0.000 1.041 99 I CB 2.421 40.515 38.000 0.157 0.000 1.235 99 I HN 0.503 nan 8.210 nan 0.000 0.423 100 E N 3.394 123.656 120.200 0.104 0.000 2.224 100 E HA 0.403 4.626 4.350 -0.211 0.000 0.265 100 E C -1.847 174.818 176.600 0.108 0.000 0.878 100 E CA -0.544 55.920 56.400 0.107 0.000 0.759 100 E CB 1.905 31.649 29.700 0.073 0.000 1.164 100 E HN 0.515 nan 8.360 nan 0.000 0.414 101 D N 1.549 122.026 120.400 0.128 0.000 2.646 101 D HA 0.198 4.711 4.640 -0.211 0.000 0.245 101 D C 0.130 176.498 176.300 0.113 0.000 1.099 101 D CA -0.405 53.667 54.000 0.121 0.000 0.849 101 D CB 1.623 42.511 40.800 0.146 0.000 1.448 101 D HN 0.305 nan 8.370 nan 0.000 0.489 102 S N 1.402 117.158 115.700 0.093 0.000 2.556 102 S HA 0.080 4.423 4.470 -0.211 0.000 0.216 102 S C 1.097 175.758 174.600 0.102 0.000 0.970 102 S CA -0.034 58.217 58.200 0.086 0.000 0.912 102 S CB 0.330 63.568 63.200 0.064 0.000 0.790 102 S HN 0.293 nan 8.310 nan 0.000 0.504 103 V N 2.246 122.228 119.914 0.114 0.000 2.690 103 V HA 0.322 4.315 4.120 -0.211 0.000 0.240 103 V C 1.324 177.534 176.094 0.192 0.000 1.078 103 V CA 0.329 62.716 62.300 0.145 0.000 1.102 103 V CB -0.381 31.489 31.823 0.077 0.000 0.800 103 V HN 0.691 nan 8.190 nan 0.000 0.479 104 I N -0.642 120.020 120.570 0.154 0.000 3.045 104 I HA 0.371 4.414 4.170 -0.211 0.000 0.288 104 I C 0.160 176.380 176.117 0.172 0.000 1.238 104 I CA 0.749 62.153 61.300 0.173 0.000 1.396 104 I CB 0.488 38.578 38.000 0.151 0.000 1.355 104 I HN 0.165 nan 8.210 nan 0.000 0.601 105 S N 2.955 118.748 115.700 0.154 0.000 2.607 105 S HA 0.577 4.920 4.470 -0.211 0.000 0.273 105 S C -0.073 174.553 174.600 0.043 0.000 1.148 105 S CA -0.920 57.343 58.200 0.105 0.000 0.833 105 S CB 1.623 64.888 63.200 0.107 0.000 1.130 105 S HN 0.700 nan 8.310 nan 0.000 0.470 106 L N 2.194 123.434 121.223 0.028 0.000 2.769 106 L HA 0.369 4.583 4.340 -0.211 0.000 0.240 106 L C 0.194 177.061 176.870 -0.006 0.000 1.163 106 L CA -0.114 54.717 54.840 -0.015 0.000 0.962 106 L CB 0.114 42.171 42.059 -0.003 0.000 1.258 106 L HN 0.630 nan 8.230 nan 0.000 0.513 107 S N -1.681 114.027 115.700 0.013 0.000 2.638 107 S HA 0.867 5.211 4.470 -0.211 0.000 0.274 107 S C -0.027 174.586 174.600 0.020 0.000 1.157 107 S CA -0.227 57.979 58.200 0.010 0.000 0.826 107 S CB 2.349 65.553 63.200 0.008 0.000 1.139 107 S HN 0.295 nan 8.310 nan 0.000 0.474 108 G N 1.265 110.075 108.800 0.017 0.000 2.632 108 G HA2 -0.199 3.635 3.960 -0.211 0.000 0.224 108 G HA3 -0.199 3.635 3.960 -0.211 0.000 0.224 108 G C 0.007 174.942 174.900 0.058 0.000 1.341 108 G CA 0.565 45.675 45.100 0.016 0.000 0.880 108 G HN 0.982 nan 8.290 nan 0.000 0.566 109 D N -0.835 119.595 120.400 0.049 0.000 2.312 109 D HA 0.029 4.542 4.640 -0.211 0.000 0.211 109 D C 1.753 178.280 176.300 0.378 0.000 0.964 109 D CA 1.506 55.597 54.000 0.152 0.000 0.877 109 D CB -0.154 40.707 40.800 0.103 0.000 0.924 109 D HN 0.589 nan 8.370 nan 0.000 0.515 110 H N -1.190 117.964 119.070 0.140 0.000 2.505 110 H HA 0.207 4.636 4.556 -0.213 0.000 0.289 110 H C 0.182 175.659 175.328 0.249 0.000 1.052 110 H CA -0.884 55.302 56.048 0.230 0.000 1.156 110 H CB 0.193 30.026 29.762 0.119 0.000 1.507 110 H HN 0.090 nan 8.280 nan 0.000 0.548 111 C N 2.322 121.767 119.300 0.242 0.000 2.642 111 C HA 0.031 4.364 4.460 -0.211 0.000 0.420 111 C C 2.051 176.968 174.990 -0.121 0.000 1.349 111 C CA -0.148 58.901 59.018 0.052 0.000 1.821 111 C CB -1.087 26.654 27.740 0.002 0.000 2.637 111 C HN 0.692 nan 8.230 nan 0.000 0.605 112 I N 3.848 124.301 120.570 -0.194 0.000 4.057 112 I HA 0.352 4.395 4.170 -0.211 0.000 0.334 112 I C 0.483 176.386 176.117 -0.357 0.000 1.308 112 I CA -0.129 60.951 61.300 -0.367 0.000 1.125 112 I CB -0.314 37.499 38.000 -0.312 0.000 1.034 112 I HN 0.457 nan 8.210 nan 0.000 0.401 113 I N 3.650 124.058 120.570 -0.271 0.000 2.683 113 I HA 0.145 4.188 4.170 -0.211 0.000 0.286 113 I C 1.499 177.503 176.117 -0.189 0.000 1.175 113 I CA 1.480 62.647 61.300 -0.222 0.000 1.429 113 I CB 0.429 38.337 38.000 -0.153 0.000 1.371 113 I HN 0.544 nan 8.210 nan 0.000 0.569 114 G N 4.788 113.492 108.800 -0.159 0.000 2.157 114 G HA2 -0.229 3.604 3.960 -0.211 0.000 0.248 114 G HA3 -0.229 3.604 3.960 -0.211 0.000 0.248 114 G C 0.359 175.183 174.900 -0.126 0.000 0.979 114 G CA -0.296 44.736 45.100 -0.115 0.000 0.650 114 G HN 0.604 nan 8.290 nan 0.000 0.529 115 R N -0.560 119.824 120.500 -0.193 0.000 2.810 115 R HA 0.693 4.907 4.340 -0.211 0.000 0.245 115 R C -0.505 175.721 176.300 -0.124 0.000 1.168 115 R CA -0.391 55.593 56.100 -0.193 0.000 1.096 115 R CB 0.803 30.875 30.300 -0.379 0.000 1.259 115 R HN 0.117 nan 8.270 nan 0.000 0.518 116 T N 1.737 116.250 114.554 -0.067 0.000 2.771 116 T HA 0.292 4.515 4.350 -0.211 0.000 0.281 116 T C -0.757 173.928 174.700 -0.025 0.000 0.982 116 T CA -0.580 61.500 62.100 -0.034 0.000 0.978 116 T CB 1.003 69.867 68.868 -0.007 0.000 0.930 116 T HN 0.148 nan 8.240 nan 0.000 0.447 117 L N 5.241 126.439 121.223 -0.041 0.000 2.292 117 L HA 0.655 4.869 4.340 -0.211 0.000 0.284 117 L C -0.923 175.903 176.870 -0.073 0.000 1.065 117 L CA -0.135 54.671 54.840 -0.057 0.000 0.806 117 L CB 0.791 42.842 42.059 -0.014 0.000 1.175 117 L HN 0.428 nan 8.230 nan 0.000 0.431 118 V N 5.578 125.433 119.914 -0.098 0.000 2.656 118 V HA 0.477 4.471 4.120 -0.211 0.000 0.307 118 V C -0.636 175.420 176.094 -0.063 0.000 1.051 118 V CA -0.821 61.377 62.300 -0.171 0.000 0.893 118 V CB 1.946 33.513 31.823 -0.426 0.000 0.999 118 V HN 0.537 nan 8.190 nan 0.000 0.426 119 V N 4.820 124.715 119.914 -0.033 0.000 2.398 119 V HA 0.549 4.543 4.120 -0.211 0.000 0.286 119 V C -0.313 175.755 176.094 -0.042 0.000 1.026 119 V CA -0.181 62.167 62.300 0.079 0.000 0.868 119 V CB 1.164 33.046 31.823 0.098 0.000 0.982 119 V HN 0.901 nan 8.190 nan 0.000 0.443 120 H N 3.755 122.903 119.070 0.131 0.000 2.496 120 H HA 0.277 4.707 4.556 -0.210 0.000 0.342 120 H C 0.694 176.172 175.328 0.250 0.000 1.170 120 H CA 0.059 56.203 56.048 0.159 0.000 1.274 120 H CB 1.996 31.860 29.762 0.169 0.000 1.538 120 H HN 0.838 nan 8.280 nan 0.000 0.542 121 E N 1.390 121.790 120.200 0.334 0.000 2.085 121 E HA -0.116 4.107 4.350 -0.211 0.000 0.194 121 E C -0.271 176.453 176.600 0.207 0.000 0.994 121 E CA 1.265 57.829 56.400 0.274 0.000 0.801 121 E CB 0.376 30.181 29.700 0.174 0.000 0.743 121 E HN 0.430 nan 8.360 nan 0.000 0.453 122 K N -0.760 119.720 120.400 0.133 0.000 2.331 122 K HA 0.558 4.751 4.320 -0.211 0.000 0.238 122 K C -0.819 175.757 176.600 -0.039 0.000 1.058 122 K CA -0.618 55.661 56.287 -0.014 0.000 0.871 122 K CB 1.533 34.044 32.500 0.019 0.000 1.292 122 K HN 0.021 nan 8.250 nan 0.000 0.470 123 A N 1.126 123.903 122.820 -0.072 0.000 2.462 123 A HA 0.018 4.211 4.320 -0.211 0.000 0.243 123 A C -0.304 177.303 177.584 0.039 0.000 1.076 123 A CA 0.082 52.103 52.037 -0.027 0.000 0.773 123 A CB 0.035 19.018 19.000 -0.030 0.000 1.010 123 A HN 0.642 nan 8.150 nan 0.000 0.493 124 D N 1.201 121.657 120.400 0.093 0.000 2.317 124 D HA 0.148 4.661 4.640 -0.211 0.000 0.252 124 D C 0.283 176.664 176.300 0.136 0.000 1.174 124 D CA -0.199 53.902 54.000 0.167 0.000 0.866 124 D CB 0.992 41.982 40.800 0.316 0.000 1.127 124 D HN 0.532 nan 8.370 nan 0.000 0.467 125 D N 3.900 124.370 120.400 0.117 0.000 2.352 125 D HA -0.078 4.435 4.640 -0.211 0.000 0.232 125 D C 1.156 177.517 176.300 0.102 0.000 1.055 125 D CA -0.086 53.965 54.000 0.086 0.000 0.891 125 D CB -0.517 40.316 40.800 0.053 0.000 0.897 125 D HN 0.553 nan 8.370 nan 0.000 0.529 126 L N -1.244 120.077 121.223 0.164 0.000 4.001 126 L HA -0.239 3.974 4.340 -0.211 0.000 0.413 126 L C 1.319 178.216 176.870 0.045 0.000 1.185 126 L CA 0.220 55.114 54.840 0.089 0.000 0.963 126 L CB -2.281 39.800 42.059 0.036 0.000 1.976 126 L HN 0.442 nan 8.230 nan 0.000 0.939 127 G N -0.688 108.206 108.800 0.157 0.000 2.155 127 G HA2 -0.306 3.527 3.960 -0.211 0.000 0.257 127 G HA3 -0.306 3.527 3.960 -0.211 0.000 0.257 127 G C 0.646 175.568 174.900 0.036 0.000 0.983 127 G CA 0.637 45.798 45.100 0.101 0.000 0.676 127 G HN 0.441 nan 8.290 nan 0.000 0.528 128 K N 0.242 120.663 120.400 0.035 0.000 2.498 128 K HA 0.313 4.506 4.320 -0.211 0.000 0.207 128 K C 1.838 178.448 176.600 0.017 0.000 1.033 128 K CA 0.429 56.725 56.287 0.017 0.000 1.138 128 K CB 0.903 33.410 32.500 0.012 0.000 0.860 128 K HN 0.333 nan 8.250 nan 0.000 0.490 129 G N 0.343 109.156 108.800 0.021 0.000 2.939 129 G HA2 0.095 3.928 3.960 -0.211 0.000 0.210 129 G HA3 0.095 3.928 3.960 -0.211 0.000 0.210 129 G C 0.995 175.899 174.900 0.007 0.000 1.160 129 G CA 0.346 45.455 45.100 0.014 0.000 0.770 129 G HN 0.359 nan 8.290 nan 0.000 0.543 130 G N 0.296 109.098 108.800 0.005 0.000 2.153 130 G HA2 -0.296 3.537 3.960 -0.211 0.000 0.252 130 G HA3 -0.296 3.537 3.960 -0.211 0.000 0.252 130 G C 0.238 175.137 174.900 -0.002 0.000 0.994 130 G CA 0.603 45.703 45.100 0.001 0.000 0.698 130 G HN 0.995 nan 8.290 nan 0.000 0.521 131 N N -0.763 117.935 118.700 -0.003 0.000 2.531 131 N HA 0.472 5.085 4.740 -0.211 0.000 0.290 131 N C 1.122 176.626 175.510 -0.010 0.000 1.257 131 N CA -0.485 52.561 53.050 -0.007 0.000 0.863 131 N CB 0.456 38.939 38.487 -0.007 0.000 1.320 131 N HN 0.387 nan 8.380 nan 0.000 0.538 132 E N -1.022 119.170 120.200 -0.013 0.000 2.150 132 E HA -0.223 4.000 4.350 -0.211 0.000 0.193 132 E C 0.643 177.227 176.600 -0.027 0.000 0.985 132 E CA 1.124 57.514 56.400 -0.017 0.000 0.814 132 E CB -0.073 29.618 29.700 -0.015 0.000 0.752 132 E HN 0.621 nan 8.360 nan 0.000 0.466 133 E N 1.182 121.364 120.200 -0.031 0.000 2.208 133 E HA -0.087 4.136 4.350 -0.211 0.000 0.193 133 E C 1.989 178.546 176.600 -0.071 0.000 0.988 133 E CA 0.939 57.307 56.400 -0.054 0.000 0.828 133 E CB -0.266 29.405 29.700 -0.047 0.000 0.763 133 E HN 0.234 nan 8.360 nan 0.000 0.478 134 S N -0.786 114.891 115.700 -0.039 0.000 2.383 134 S HA -0.175 4.169 4.470 -0.211 0.000 0.229 134 S C 1.897 176.503 174.600 0.010 0.000 1.030 134 S CA 2.023 60.214 58.200 -0.017 0.000 1.002 134 S CB -0.546 62.660 63.200 0.011 0.000 0.829 134 S HN 0.566 nan 8.310 nan 0.000 0.467 135 T N -2.060 112.493 114.554 -0.001 0.000 3.129 135 T HA 0.268 4.491 4.350 -0.211 0.000 0.251 135 T C 1.254 175.962 174.700 0.015 0.000 1.117 135 T CA 0.226 62.335 62.100 0.015 0.000 1.034 135 T CB 0.019 68.883 68.868 -0.006 0.000 0.968 135 T HN 0.420 nan 8.240 nan 0.000 0.526 136 K N 0.733 121.098 120.400 -0.058 0.000 2.353 136 K HA 0.141 4.334 4.320 -0.211 0.000 0.206 136 K C 2.228 178.606 176.600 -0.370 0.000 1.191 136 K CA 0.995 57.223 56.287 -0.099 0.000 0.897 136 K CB 0.382 32.809 32.500 -0.122 0.000 1.283 136 K HN 0.390 nan 8.250 nan 0.000 0.477 137 T N -3.064 111.201 114.554 -0.482 0.000 2.975 137 T HA 0.220 4.443 4.350 -0.211 0.000 0.257 137 T C 1.341 175.615 174.700 -0.709 0.000 1.003 137 T CA 0.508 62.211 62.100 -0.661 0.000 0.932 137 T CB 0.934 69.602 68.868 -0.333 0.000 1.087 137 T HN 0.327 nan 8.240 nan 0.000 0.512 138 G N 2.611 111.048 108.800 -0.606 0.000 2.155 138 G HA2 -0.336 3.497 3.960 -0.211 0.000 0.257 138 G HA3 -0.336 3.497 3.960 -0.211 0.000 0.257 138 G C 0.412 175.269 174.900 -0.070 0.000 0.983 138 G CA 0.175 45.157 45.100 -0.197 0.000 0.676 138 G HN 0.660 nan 8.290 nan 0.000 0.528 139 N N -2.282 116.355 118.700 -0.104 0.000 2.747 139 N HA -0.256 4.357 4.740 -0.211 0.000 0.249 139 N C 1.365 176.860 175.510 -0.024 0.000 1.107 139 N CA 1.518 54.541 53.050 -0.046 0.000 0.707 139 N CB -1.380 37.096 38.487 -0.018 0.000 1.054 139 N HN 1.565 nan 8.380 nan 0.000 0.555 140 A N -0.203 122.583 122.820 -0.056 0.000 2.208 140 A HA 0.451 4.644 4.320 -0.211 0.000 0.209 140 A C 1.565 179.176 177.584 0.046 0.000 1.161 140 A CA 1.671 53.682 52.037 -0.042 0.000 0.782 140 A CB -0.131 18.783 19.000 -0.144 0.000 0.816 140 A HN 1.223 nan 8.150 nan 0.000 0.477 141 G N -0.441 108.403 108.800 0.073 0.000 2.584 141 G HA2 -0.073 3.760 3.960 -0.211 0.000 0.229 141 G HA3 -0.073 3.760 3.960 -0.211 0.000 0.229 141 G C 0.421 175.485 174.900 0.274 0.000 1.320 141 G CA 0.337 45.522 45.100 0.142 0.000 0.891 141 G HN 1.734 nan 8.290 nan 0.000 0.573 142 S N -0.361 115.465 115.700 0.209 0.000 2.617 142 S HA 0.571 4.914 4.470 -0.211 0.000 0.259 142 S C 0.491 175.196 174.600 0.175 0.000 1.301 142 S CA 0.487 58.794 58.200 0.179 0.000 0.984 142 S CB 0.827 64.087 63.200 0.100 0.000 0.954 142 S HN 0.843 nan 8.310 nan 0.000 0.572 143 R N 1.090 121.607 120.500 0.029 0.000 2.215 143 R HA 0.378 4.591 4.340 -0.211 0.000 0.336 143 R C 0.530 176.779 176.300 -0.085 0.000 0.996 143 R CA -0.343 55.667 56.100 -0.151 0.000 0.847 143 R CB 0.584 30.763 30.300 -0.203 0.000 1.127 143 R HN 0.623 nan 8.270 nan 0.000 0.465 144 L N 1.433 122.610 121.223 -0.077 0.000 2.179 144 L HA 0.173 4.386 4.340 -0.211 0.000 0.208 144 L C 0.779 177.611 176.870 -0.062 0.000 1.096 144 L CA 0.655 55.470 54.840 -0.043 0.000 0.779 144 L CB 0.052 42.093 42.059 -0.031 0.000 0.922 144 L HN 0.664 nan 8.230 nan 0.000 0.443 145 A N -1.182 121.587 122.820 -0.086 0.000 2.599 145 A HA 0.580 4.773 4.320 -0.211 0.000 0.294 145 A C -1.248 176.287 177.584 -0.082 0.000 1.055 145 A CA -0.503 51.493 52.037 -0.069 0.000 0.683 145 A CB 1.065 20.034 19.000 -0.052 0.000 1.278 145 A HN 0.221 nan 8.150 nan 0.000 0.412 146 c N -0.825 117.737 118.600 -0.064 0.000 3.306 146 c HA 1.050 5.493 4.570 -0.211 0.000 0.335 146 c C 0.043 174.111 174.090 -0.038 0.000 1.382 146 c CA 0.027 56.316 56.329 -0.066 0.000 1.254 146 c CB 1.194 43.638 42.510 -0.109 0.000 1.555 146 c HN 2.632 nan 8.230 nan 0.000 0.463 147 G N -0.069 108.714 108.800 -0.029 0.000 2.646 147 G HA2 0.632 4.465 3.960 -0.211 0.000 0.291 147 G HA3 0.632 4.465 3.960 -0.211 0.000 0.291 147 G C -1.693 173.194 174.900 -0.021 0.000 1.445 147 G CA -0.451 44.638 45.100 -0.018 0.000 0.814 147 G HN 1.350 nan 8.290 nan 0.000 0.495 148 V N 1.078 120.978 119.914 -0.023 0.000 2.546 148 V HA 0.325 4.319 4.120 -0.211 0.000 0.284 148 V C 0.536 176.603 176.094 -0.046 0.000 1.050 148 V CA -0.376 61.902 62.300 -0.038 0.000 0.981 148 V CB 1.322 33.126 31.823 -0.032 0.000 0.990 148 V HN 0.540 nan 8.190 nan 0.000 0.474 149 I N 4.169 124.685 120.570 -0.090 0.000 2.396 149 I HA 0.444 4.487 4.170 -0.211 0.000 0.289 149 I C 0.948 176.993 176.117 -0.120 0.000 1.056 149 I CA 0.575 61.794 61.300 -0.134 0.000 1.365 149 I CB 0.644 38.456 38.000 -0.314 0.000 1.407 149 I HN 0.744 nan 8.210 nan 0.000 0.509 150 G N 6.399 115.154 108.800 -0.075 0.000 2.473 150 G HA2 0.677 4.510 3.960 -0.211 0.000 0.321 150 G HA3 0.677 4.510 3.960 -0.211 0.000 0.321 150 G C -0.450 174.421 174.900 -0.048 0.000 1.200 150 G CA -0.868 44.197 45.100 -0.058 0.000 0.963 150 G HN 0.479 nan 8.290 nan 0.000 0.483 151 I N 1.067 121.613 120.570 -0.039 0.000 2.618 151 I HA 0.317 4.361 4.170 -0.211 0.000 0.284 151 I C 0.918 177.033 176.117 -0.003 0.000 1.146 151 I CA 0.187 61.474 61.300 -0.022 0.000 1.425 151 I CB 0.949 38.938 38.000 -0.019 0.000 1.383 151 I HN 0.489 nan 8.210 nan 0.000 0.562 152 A N 6.193 129.021 122.820 0.013 0.000 2.354 152 A HA 0.480 4.673 4.320 -0.211 0.000 0.321 152 A C -0.332 177.270 177.584 0.030 0.000 1.125 152 A CA -0.601 51.450 52.037 0.023 0.000 0.799 152 A CB 1.403 20.422 19.000 0.031 0.000 1.293 152 A HN 0.736 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.213 4.340 -0.211 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481