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 2gbt_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKAVAVLKGD GPVQGIINFE QKESNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLGNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHA IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLAcGVIGI DATA SEQUENCE AQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.758 174.700 0.096 0.000 1.109 2 T CA 0.000 62.139 62.100 0.065 0.000 1.349 2 T CB 0.000 68.899 68.868 0.051 0.000 0.612 3 K N 0.984 121.437 120.400 0.088 0.000 2.426 3 K HA 0.921 5.241 4.320 -0.000 0.000 0.251 3 K C -0.832 175.817 176.600 0.083 0.000 0.941 3 K CA -0.939 55.419 56.287 0.119 0.000 0.808 3 K CB 2.623 35.194 32.500 0.117 0.000 1.265 3 K HN 0.766 nan 8.250 nan 0.000 0.432 4 A N 1.115 124.006 122.820 0.119 0.000 2.593 4 A HA 0.832 5.152 4.320 -0.000 0.000 0.290 4 A C -1.743 175.943 177.584 0.170 0.000 1.126 4 A CA -0.710 51.371 52.037 0.073 0.000 0.695 4 A CB 2.026 20.979 19.000 -0.078 0.000 1.290 4 A HN 0.398 nan 8.150 nan 0.000 0.414 5 V N -0.748 119.238 119.914 0.121 0.000 3.012 5 V HA 0.811 4.931 4.120 -0.000 0.000 0.307 5 V C -0.944 175.224 176.094 0.124 0.000 1.166 5 V CA 0.233 62.610 62.300 0.129 0.000 0.974 5 V CB 1.964 33.794 31.823 0.011 0.000 1.040 5 V HN 2.146 nan 8.190 nan 0.000 0.428 6 A N 4.902 127.821 122.820 0.165 0.000 2.343 6 A HA 0.830 5.150 4.320 -0.000 0.000 0.308 6 A C -1.274 176.337 177.584 0.045 0.000 1.092 6 A CA -0.502 51.599 52.037 0.107 0.000 0.751 6 A CB 1.881 20.992 19.000 0.185 0.000 1.203 6 A HN 1.019 nan 8.150 nan 0.000 0.452 7 V N 4.113 124.035 119.914 0.014 0.000 2.350 7 V HA 0.281 4.401 4.120 -0.000 0.000 0.276 7 V C -0.150 175.942 176.094 -0.003 0.000 1.028 7 V CA -0.166 62.133 62.300 -0.003 0.000 0.860 7 V CB 0.910 32.726 31.823 -0.011 0.000 0.990 7 V HN 0.742 nan 8.190 nan 0.000 0.453 8 L N 6.314 127.536 121.223 -0.001 0.000 2.290 8 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 8 L C 0.085 176.944 176.870 -0.019 0.000 1.078 8 L CA -0.132 54.704 54.840 -0.006 0.000 0.815 8 L CB 0.706 42.771 42.059 0.009 0.000 1.162 8 L HN 0.577 nan 8.230 nan 0.000 0.435 9 K N 1.802 122.187 120.400 -0.026 0.000 2.508 9 K HA 0.818 5.137 4.320 -0.000 0.000 0.260 9 K C -0.262 176.317 176.600 -0.035 0.000 0.949 9 K CA -0.711 55.560 56.287 -0.028 0.000 0.834 9 K CB 2.654 35.141 32.500 -0.023 0.000 1.365 9 K HN 0.672 nan 8.250 nan 0.000 0.437 10 G N -0.118 108.663 108.800 -0.033 0.000 2.871 10 G HA2 0.163 4.123 3.960 -0.000 0.000 0.282 10 G HA3 0.163 4.123 3.960 -0.000 0.000 0.282 10 G C -0.926 173.958 174.900 -0.026 0.000 1.212 10 G CA -0.424 44.656 45.100 -0.035 0.000 0.812 10 G HN 0.506 nan 8.290 nan 0.000 0.547 11 D N 0.210 120.597 120.400 -0.023 0.000 2.342 11 D HA 0.316 4.956 4.640 -0.000 0.000 0.221 11 D C 0.986 177.277 176.300 -0.014 0.000 1.101 11 D CA 0.719 54.709 54.000 -0.016 0.000 0.837 11 D CB 1.048 41.841 40.800 -0.013 0.000 0.938 11 D HN 0.502 nan 8.370 nan 0.000 0.508 12 G N 0.902 109.691 108.800 -0.017 0.000 3.183 12 G HA2 0.333 4.293 3.960 -0.000 0.000 0.247 12 G HA3 0.333 4.293 3.960 -0.000 0.000 0.247 12 G C -1.840 173.049 174.900 -0.019 0.000 1.211 12 G CA -0.567 44.523 45.100 -0.015 0.000 0.835 12 G HN -0.161 nan 8.290 nan 0.000 0.604 13 P HA 0.138 nan 4.420 nan 0.000 0.241 13 P C 0.266 177.547 177.300 -0.033 0.000 1.191 13 P CA 0.151 63.238 63.100 -0.022 0.000 0.771 13 P CB 0.204 31.893 31.700 -0.019 0.000 0.929 14 V N 2.947 122.836 119.914 -0.041 0.000 2.446 14 V HA 0.113 4.233 4.120 -0.000 0.000 0.276 14 V C 0.550 176.617 176.094 -0.044 0.000 1.030 14 V CA 0.226 62.492 62.300 -0.056 0.000 1.033 14 V CB -0.212 31.568 31.823 -0.073 0.000 0.993 14 V HN 0.318 nan 8.190 nan 0.000 0.477 15 Q N 4.069 123.843 119.800 -0.042 0.000 2.418 15 Q HA 0.867 5.207 4.340 -0.000 0.000 0.282 15 Q C -0.545 175.435 176.000 -0.033 0.000 1.044 15 Q CA -0.871 54.912 55.803 -0.033 0.000 0.813 15 Q CB 2.847 31.569 28.738 -0.027 0.000 1.428 15 Q HN 0.746 nan 8.270 nan 0.000 0.402 16 G N 0.851 109.635 108.800 -0.026 0.000 2.523 16 G HA2 0.561 4.521 3.960 -0.000 0.000 0.291 16 G HA3 0.561 4.521 3.960 -0.000 0.000 0.291 16 G C -1.758 173.125 174.900 -0.028 0.000 1.450 16 G CA -0.872 44.211 45.100 -0.029 0.000 0.790 16 G HN 0.572 nan 8.290 nan 0.000 0.496 17 I N 0.952 121.493 120.570 -0.049 0.000 2.466 17 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 17 I C -0.861 175.179 176.117 -0.127 0.000 1.026 17 I CA -0.829 60.429 61.300 -0.071 0.000 1.078 17 I CB 2.023 39.974 38.000 -0.081 0.000 1.249 17 I HN 0.141 nan 8.210 nan 0.000 0.429 18 I N 5.204 125.695 120.570 -0.132 0.000 2.436 18 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 18 I C -0.448 175.426 176.117 -0.406 0.000 1.010 18 I CA -0.696 60.445 61.300 -0.265 0.000 1.098 18 I CB 1.508 39.430 38.000 -0.130 0.000 1.266 18 I HN 0.583 nan 8.210 nan 0.000 0.434 19 N N 5.789 124.027 118.700 -0.771 0.000 2.487 19 N HA 0.652 5.392 4.740 -0.000 0.000 0.292 19 N C -1.274 173.714 175.510 -0.871 0.000 1.108 19 N CA -0.302 52.219 53.050 -0.882 0.000 0.956 19 N CB 1.377 38.838 38.487 -1.711 0.000 1.176 19 N HN 0.229 nan 8.380 nan 0.000 0.484 20 F N 0.188 119.979 119.950 -0.264 0.000 2.540 20 F HA 0.452 4.979 4.527 0.000 0.000 0.317 20 F C 0.135 176.027 175.800 0.154 0.000 1.104 20 F CA -0.766 57.245 58.000 0.017 0.000 0.913 20 F CB 1.919 40.932 39.000 0.022 0.000 1.170 20 F HN 0.372 nan 8.300 nan 0.000 0.450 21 E N 1.993 122.482 120.200 0.481 0.000 2.308 21 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 21 E C -1.744 175.009 176.600 0.254 0.000 0.890 21 E CA -0.719 55.899 56.400 0.364 0.000 0.754 21 E CB 2.018 31.971 29.700 0.421 0.000 1.207 21 E HN 0.701 nan 8.360 nan 0.000 0.426 22 Q N 4.259 124.166 119.800 0.178 0.000 2.397 22 Q HA 0.255 4.595 4.340 -0.000 0.000 0.260 22 Q C -0.135 175.920 176.000 0.092 0.000 1.002 22 Q CA -0.361 55.520 55.803 0.129 0.000 0.716 22 Q CB 1.020 29.830 28.738 0.119 0.000 1.258 22 Q HN 0.559 nan 8.270 nan 0.000 0.477 23 K N 1.559 122.003 120.400 0.074 0.000 2.097 23 K HA -0.073 4.246 4.320 -0.000 0.000 0.205 23 K C -0.274 176.352 176.600 0.045 0.000 1.050 23 K CA 1.100 57.419 56.287 0.053 0.000 0.938 23 K CB 0.318 32.840 32.500 0.037 0.000 0.718 23 K HN 0.428 nan 8.250 nan 0.000 0.442 24 E N -1.067 119.160 120.200 0.046 0.000 2.293 24 E HA 0.079 4.429 4.350 -0.000 0.000 0.270 24 E C 0.210 176.836 176.600 0.043 0.000 0.879 24 E CA -0.277 56.146 56.400 0.038 0.000 0.756 24 E CB 1.931 31.650 29.700 0.031 0.000 1.208 24 E HN -0.004 nan 8.360 nan 0.000 0.428 25 S N 1.838 117.561 115.700 0.038 0.000 2.442 25 S HA -0.179 4.291 4.470 -0.000 0.000 0.236 25 S C 1.030 175.655 174.600 0.041 0.000 1.007 25 S CA 1.176 59.399 58.200 0.039 0.000 0.965 25 S CB -0.272 62.946 63.200 0.030 0.000 0.773 25 S HN 0.595 nan 8.310 nan 0.000 0.504 26 N N 1.401 120.123 118.700 0.037 0.000 2.328 26 N HA 0.309 5.049 4.740 -0.000 0.000 0.247 26 N C 0.213 175.746 175.510 0.039 0.000 1.165 26 N CA 0.066 53.138 53.050 0.037 0.000 0.873 26 N CB 0.121 38.626 38.487 0.030 0.000 1.125 26 N HN 0.407 nan 8.380 nan 0.000 0.513 27 G N 0.298 109.124 108.800 0.044 0.000 2.667 27 G HA2 0.638 4.598 3.960 -0.000 0.000 0.310 27 G HA3 0.638 4.598 3.960 -0.000 0.000 0.310 27 G C -3.006 171.929 174.900 0.059 0.000 1.259 27 G CA -1.586 43.541 45.100 0.045 0.000 1.019 27 G HN 0.028 nan 8.290 nan 0.000 0.496 28 P HA 0.306 nan 4.420 nan 0.000 0.272 28 P C -0.478 176.882 177.300 0.100 0.000 1.223 28 P CA -0.420 62.725 63.100 0.075 0.000 0.784 28 P CB 1.128 32.865 31.700 0.061 0.000 0.923 29 V N 2.513 122.506 119.914 0.132 0.000 2.383 29 V HA 0.237 4.356 4.120 -0.000 0.000 0.275 29 V C 0.581 176.793 176.094 0.196 0.000 1.036 29 V CA -0.500 61.912 62.300 0.187 0.000 0.889 29 V CB 0.752 32.718 31.823 0.239 0.000 0.985 29 V HN 0.448 nan 8.190 nan 0.000 0.459 30 K N 4.121 124.651 120.400 0.217 0.000 2.258 30 K HA 0.569 4.888 4.320 -0.000 0.000 0.284 30 K C -1.168 175.644 176.600 0.354 0.000 1.051 30 K CA -0.343 56.081 56.287 0.228 0.000 0.923 30 K CB 1.180 33.760 32.500 0.135 0.000 1.046 30 K HN 0.518 nan 8.250 nan 0.000 0.474 31 V N 6.026 126.096 119.914 0.260 0.000 2.407 31 V HA 0.538 4.657 4.120 -0.000 0.000 0.291 31 V C -1.049 175.168 176.094 0.204 0.000 1.018 31 V CA -0.652 61.686 62.300 0.063 0.000 0.842 31 V CB 0.365 32.161 31.823 -0.046 0.000 0.996 31 V HN 0.952 nan 8.190 nan 0.000 0.426 32 W N 3.623 124.809 121.300 -0.190 0.000 3.118 32 W HA 0.946 5.605 4.660 -0.001 0.000 0.328 32 W C -0.097 176.349 176.519 -0.120 0.000 1.239 32 W CA -0.073 57.196 57.345 -0.126 0.000 1.176 32 W CB 1.415 30.828 29.460 -0.080 0.000 1.433 32 W HN 0.997 nan 8.180 nan 0.000 0.562 33 G N 0.439 109.207 108.800 -0.054 0.000 2.368 33 G HA2 0.428 4.388 3.960 -0.000 0.000 0.269 33 G HA3 0.428 4.388 3.960 -0.000 0.000 0.269 33 G C -1.569 173.295 174.900 -0.058 0.000 1.291 33 G CA -0.229 44.785 45.100 -0.144 0.000 0.903 33 G HN 1.180 nan 8.290 nan 0.000 0.483 34 S N -1.012 114.644 115.700 -0.074 0.000 2.536 34 S HA 0.766 5.235 4.470 -0.000 0.000 0.271 34 S C -1.191 173.370 174.600 -0.064 0.000 1.134 34 S CA -0.646 57.519 58.200 -0.059 0.000 0.897 34 S CB 1.102 64.282 63.200 -0.032 0.000 1.094 34 S HN 0.771 nan 8.310 nan 0.000 0.473 35 I N 4.241 124.767 120.570 -0.073 0.000 2.509 35 I HA 0.521 4.691 4.170 -0.000 0.000 0.293 35 I C -0.251 175.826 176.117 -0.067 0.000 1.020 35 I CA -0.766 60.493 61.300 -0.067 0.000 1.088 35 I CB 2.122 40.074 38.000 -0.080 0.000 1.267 35 I HN 0.652 nan 8.210 nan 0.000 0.430 36 K N 2.832 123.197 120.400 -0.059 0.000 2.378 36 K HA 0.830 5.150 4.320 -0.000 0.000 0.244 36 K C 0.495 177.059 176.600 -0.060 0.000 1.039 36 K CA -0.523 55.733 56.287 -0.053 0.000 0.863 36 K CB 1.934 34.413 32.500 -0.036 0.000 1.326 36 K HN 0.728 nan 8.250 nan 0.000 0.460 37 G N 0.127 108.897 108.800 -0.050 0.000 2.143 37 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.249 37 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.249 37 G C -0.266 174.595 174.900 -0.066 0.000 0.981 37 G CA 0.300 45.372 45.100 -0.047 0.000 0.665 37 G HN 0.347 nan 8.290 nan 0.000 0.528 38 L N 1.157 122.323 121.223 -0.094 0.000 2.399 38 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 38 L C 1.480 178.342 176.870 -0.013 0.000 1.089 38 L CA -0.390 54.358 54.840 -0.153 0.000 0.802 38 L CB 1.148 43.003 42.059 -0.340 0.000 1.180 38 L HN 0.323 nan 8.230 nan 0.000 0.454 39 T N -1.972 112.637 114.554 0.092 0.000 2.918 39 T HA 0.109 4.459 4.350 -0.000 0.000 0.302 39 T C 0.009 174.848 174.700 0.231 0.000 1.045 39 T CA -0.762 61.436 62.100 0.163 0.000 1.114 39 T CB 0.920 69.897 68.868 0.181 0.000 0.965 39 T HN 0.612 nan 8.240 nan 0.000 0.540 40 E N 1.012 121.282 120.200 0.117 0.000 2.529 40 E HA 0.380 4.730 4.350 -0.000 0.000 0.259 40 E C 0.790 177.432 176.600 0.069 0.000 0.966 40 E CA 0.909 57.360 56.400 0.085 0.000 0.937 40 E CB -0.504 29.221 29.700 0.042 0.000 0.923 40 E HN 1.116 nan 8.360 nan 0.000 0.468 41 G N 2.568 111.399 108.800 0.052 0.000 2.331 41 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.479 41 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.479 41 G C -1.017 173.838 174.900 -0.076 0.000 1.262 41 G CA -0.629 44.453 45.100 -0.030 0.000 1.029 41 G HN 0.539 nan 8.290 nan 0.000 0.487 42 L N 1.331 122.453 121.223 -0.167 0.000 2.371 42 L HA 0.558 4.898 4.340 -0.000 0.000 0.272 42 L C 0.087 176.739 176.870 -0.363 0.000 1.124 42 L CA -0.653 54.101 54.840 -0.143 0.000 0.816 42 L CB 1.052 43.068 42.059 -0.073 0.000 1.129 42 L HN 0.543 nan 8.230 nan 0.000 0.448 43 H N 1.657 120.747 119.070 0.034 0.000 2.782 43 H HA 0.217 4.773 4.556 -0.000 0.000 0.347 43 H C 0.002 175.383 175.328 0.088 0.000 1.038 43 H CA -0.677 55.413 56.048 0.070 0.000 1.255 43 H CB 2.024 31.823 29.762 0.062 0.000 1.623 43 H HN 0.765 nan 8.280 nan 0.000 0.525 44 G N 1.739 110.659 108.800 0.201 0.000 2.414 44 G HA2 0.159 4.119 3.960 -0.000 0.000 0.236 44 G HA3 0.159 4.119 3.960 -0.000 0.000 0.236 44 G C -0.911 173.998 174.900 0.015 0.000 1.293 44 G CA 0.168 45.287 45.100 0.031 0.000 0.869 44 G HN 0.404 nan 8.290 nan 0.000 0.556 45 F N 2.695 122.330 119.950 -0.524 0.000 2.745 45 F HA 0.481 5.008 4.527 -0.000 0.000 0.343 45 F C -0.427 175.198 175.800 -0.291 0.000 1.196 45 F CA -0.897 56.952 58.000 -0.251 0.000 1.021 45 F CB 1.082 40.043 39.000 -0.065 0.000 1.297 45 F HN 0.634 nan 8.300 nan 0.000 0.486 46 H N 2.806 121.834 119.070 -0.070 0.000 2.895 46 H HA 0.665 5.221 4.556 -0.000 0.000 0.373 46 H C -1.265 174.013 175.328 -0.083 0.000 1.174 46 H CA -1.440 54.535 56.048 -0.122 0.000 1.144 46 H CB 2.206 31.799 29.762 -0.280 0.000 1.793 46 H HN 0.211 nan 8.280 nan 0.000 0.551 47 V N 2.871 122.818 119.914 0.054 0.000 2.406 47 V HA 0.125 4.245 4.120 -0.000 0.000 0.272 47 V C 0.153 176.290 176.094 0.070 0.000 1.043 47 V CA -0.414 61.925 62.300 0.066 0.000 0.915 47 V CB 0.324 32.176 31.823 0.048 0.000 0.988 47 V HN 0.721 nan 8.190 nan 0.000 0.466 48 H N 2.622 121.688 119.070 -0.006 0.000 2.525 48 H HA 0.252 4.808 4.556 -0.000 0.000 0.340 48 H C 0.817 176.089 175.328 -0.093 0.000 1.168 48 H CA -0.465 55.593 56.048 0.017 0.000 1.247 48 H CB 2.345 32.143 29.762 0.059 0.000 1.568 48 H HN 0.743 nan 8.280 nan 0.000 0.536 49 E N 1.705 121.861 120.200 -0.074 0.000 2.077 49 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 49 E C -0.471 175.806 176.600 -0.538 0.000 0.989 49 E CA 1.088 57.244 56.400 -0.406 0.000 0.800 49 E CB 0.281 29.529 29.700 -0.754 0.000 0.746 49 E HN 0.237 nan 8.360 nan 0.000 0.452 50 F N -0.748 119.211 119.950 0.014 0.000 2.469 50 F HA 0.413 4.940 4.527 -0.001 0.000 0.332 50 F C 0.911 176.688 175.800 -0.038 0.000 1.103 50 F CA -0.835 57.153 58.000 -0.021 0.000 0.979 50 F CB 1.855 40.859 39.000 0.007 0.000 1.137 50 F HN -0.145 nan 8.300 nan 0.000 0.463 51 G N 1.410 110.290 108.800 0.132 0.000 3.581 51 G HA2 0.107 4.067 3.960 -0.000 0.000 0.255 51 G HA3 0.107 4.067 3.960 -0.000 0.000 0.255 51 G C -0.776 174.152 174.900 0.047 0.000 1.121 51 G CA -0.086 45.039 45.100 0.042 0.000 1.739 51 G HN 0.486 nan 8.290 nan 0.000 0.646 52 D N 0.124 120.568 120.400 0.074 0.000 2.425 52 D HA 0.128 4.768 4.640 -0.000 0.000 0.240 52 D C 0.004 176.314 176.300 0.018 0.000 1.080 52 D CA -0.590 53.428 54.000 0.031 0.000 0.836 52 D CB 0.788 41.596 40.800 0.014 0.000 1.125 52 D HN 0.197 nan 8.370 nan 0.000 0.525 53 N N 2.496 121.195 118.700 -0.002 0.000 2.275 53 N HA -0.040 4.700 4.740 -0.000 0.000 0.236 53 N C 1.079 176.581 175.510 -0.013 0.000 1.154 53 N CA 0.068 53.112 53.050 -0.010 0.000 0.866 53 N CB 0.573 39.051 38.487 -0.015 0.000 1.093 53 N HN 0.439 nan 8.380 nan 0.000 0.515 54 T N -2.177 112.368 114.554 -0.015 0.000 2.759 54 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 54 T C 1.203 175.893 174.700 -0.015 0.000 1.042 54 T CA 1.031 63.120 62.100 -0.019 0.000 1.140 54 T CB -0.083 68.769 68.868 -0.026 0.000 0.864 54 T HN 0.158 nan 8.240 nan 0.000 0.455 55 A N 0.828 123.640 122.820 -0.012 0.000 3.041 55 A HA 0.737 5.057 4.320 -0.000 0.000 0.307 55 A C 1.145 178.724 177.584 -0.009 0.000 1.116 55 A CA -0.012 52.020 52.037 -0.009 0.000 1.001 55 A CB -0.799 18.198 19.000 -0.006 0.000 1.112 55 A HN 1.219 nan 8.150 nan 0.000 0.556 56 G N -0.742 108.050 108.800 -0.013 0.000 2.562 56 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.250 56 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.250 56 G C 0.990 175.875 174.900 -0.026 0.000 1.269 56 G CA -0.050 45.038 45.100 -0.020 0.000 0.919 56 G HN 0.843 nan 8.290 nan 0.000 0.574 57 c N 0.998 119.572 118.600 -0.043 0.000 2.456 57 c HA 0.119 4.689 4.570 -0.000 0.000 0.279 57 c C 3.241 177.298 174.090 -0.055 0.000 1.427 57 c CA 2.301 58.586 56.329 -0.073 0.000 1.778 57 c CB -1.773 40.666 42.510 -0.119 0.000 1.842 57 c HN 1.125 nan 8.230 nan 0.000 0.531 58 T N -1.554 112.990 114.554 -0.016 0.000 2.867 58 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 58 T C 1.685 176.415 174.700 0.049 0.000 1.057 58 T CA 1.873 63.986 62.100 0.021 0.000 1.136 58 T CB -0.441 68.442 68.868 0.026 0.000 0.874 58 T HN 0.437 nan 8.240 nan 0.000 0.466 59 S N 1.597 117.318 115.700 0.035 0.000 2.474 59 S HA 0.218 4.688 4.470 -0.000 0.000 0.235 59 S C 2.394 177.067 174.600 0.121 0.000 0.997 59 S CA 0.628 58.859 58.200 0.051 0.000 0.949 59 S CB -0.612 62.597 63.200 0.016 0.000 0.766 59 S HN 0.781 nan 8.310 nan 0.000 0.517 60 A N 1.091 123.979 122.820 0.112 0.000 2.172 60 A HA 0.402 4.722 4.320 -0.000 0.000 0.216 60 A C 1.479 179.251 177.584 0.314 0.000 1.154 60 A CA 1.023 53.166 52.037 0.176 0.000 0.701 60 A CB -1.118 17.905 19.000 0.039 0.000 0.789 60 A HN 0.782 nan 8.150 nan 0.000 0.465 61 G N -0.819 108.168 108.800 0.312 0.000 2.598 61 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.244 61 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.244 61 G C -2.393 172.714 174.900 0.345 0.000 1.302 61 G CA -0.128 45.183 45.100 0.352 0.000 0.903 61 G HN 0.538 nan 8.290 nan 0.000 0.575 62 P HA 0.249 nan 4.420 nan 0.000 0.279 62 P C -0.047 177.259 177.300 0.011 0.000 1.282 62 P CA -0.427 62.745 63.100 0.120 0.000 0.788 62 P CB 0.248 31.942 31.700 -0.010 0.000 1.139 63 H N -0.713 118.137 119.070 -0.367 0.000 3.064 63 H HA -0.053 4.503 4.556 -0.000 0.000 0.329 63 H C -0.002 175.168 175.328 -0.263 0.000 1.020 63 H CA -0.367 55.410 56.048 -0.453 0.000 1.402 63 H CB -0.029 29.557 29.762 -0.294 0.000 1.379 63 H HN 0.294 nan 8.280 nan 0.000 0.594 64 F N 3.985 123.806 119.950 -0.215 0.000 2.519 64 F HA 0.002 4.529 4.527 0.000 0.000 0.375 64 F C 0.232 175.921 175.800 -0.185 0.000 1.084 64 F CA -0.536 57.343 58.000 -0.202 0.000 1.147 64 F CB -0.096 38.814 39.000 -0.150 0.000 1.088 64 F HN 0.463 nan 8.300 nan 0.000 0.555 65 N N 8.023 126.386 118.700 -0.562 0.000 2.687 65 N HA 0.308 5.048 4.740 -0.000 0.000 0.275 65 N C -2.145 173.045 175.510 -0.532 0.000 1.789 65 N CA -1.543 51.178 53.050 -0.548 0.000 0.806 65 N CB 0.561 38.693 38.487 -0.592 0.000 1.256 65 N HN 0.239 nan 8.380 nan 0.000 0.500 66 P HA -0.045 nan 4.420 nan 0.000 0.223 66 P C 0.813 177.879 177.300 -0.390 0.000 1.151 66 P CA 0.791 63.550 63.100 -0.569 0.000 0.787 66 P CB 0.502 31.678 31.700 -0.873 0.000 0.788 67 L N -1.007 119.991 121.223 -0.375 0.000 2.611 67 L HA 0.162 4.501 4.340 -0.000 0.000 0.229 67 L C 0.359 177.147 176.870 -0.137 0.000 1.137 67 L CA -0.070 54.638 54.840 -0.220 0.000 0.901 67 L CB -0.728 41.213 42.059 -0.197 0.000 1.098 67 L HN -0.155 nan 8.230 nan 0.000 0.456 68 S N 0.987 116.599 115.700 -0.147 0.000 3.628 68 S HA -0.131 4.339 4.470 -0.000 0.000 0.373 68 S C 0.330 174.907 174.600 -0.039 0.000 0.968 68 S CA 0.495 58.640 58.200 -0.093 0.000 1.215 68 S CB -1.182 61.976 63.200 -0.069 0.000 0.912 68 S HN 0.420 nan 8.310 nan 0.000 0.495 69 R N 0.866 121.369 120.500 0.004 0.000 2.700 69 R HA 0.558 4.898 4.340 -0.000 0.000 0.253 69 R C 0.517 176.898 176.300 0.135 0.000 1.091 69 R CA -0.788 55.339 56.100 0.045 0.000 1.104 69 R CB 0.499 30.811 30.300 0.019 0.000 1.202 69 R HN 0.295 nan 8.270 nan 0.000 0.532 70 K N 0.559 120.986 120.400 0.045 0.000 2.126 70 K HA 0.111 4.431 4.320 -0.000 0.000 0.257 70 K C -0.018 176.467 176.600 -0.192 0.000 1.007 70 K CA -0.443 55.857 56.287 0.022 0.000 0.928 70 K CB 0.355 32.846 32.500 -0.015 0.000 1.013 70 K HN 0.445 nan 8.250 nan 0.000 0.473 71 H N -0.311 118.516 119.070 -0.404 0.000 2.848 71 H HA 0.297 4.853 4.556 -0.000 0.000 0.341 71 H C 0.054 175.178 175.328 -0.339 0.000 1.060 71 H CA 1.018 56.638 56.048 -0.715 0.000 1.444 71 H CB 0.539 30.030 29.762 -0.452 0.000 1.446 71 H HN 0.659 nan 8.280 nan 0.000 0.583 72 G N 1.871 110.072 108.800 -0.997 0.000 2.706 72 G HA2 0.486 4.446 3.960 -0.000 0.000 0.307 72 G HA3 0.486 4.446 3.960 -0.000 0.000 0.307 72 G C -0.414 174.149 174.900 -0.561 0.000 1.307 72 G CA -0.536 44.193 45.100 -0.618 0.000 0.790 72 G HN 0.893 nan 8.290 nan 0.000 0.503 73 G N -0.706 107.940 108.800 -0.255 0.000 2.504 73 G HA2 0.543 4.503 3.960 -0.000 0.000 0.288 73 G HA3 0.543 4.503 3.960 -0.000 0.000 0.288 73 G C -0.929 173.924 174.900 -0.078 0.000 1.182 73 G CA -0.846 44.182 45.100 -0.120 0.000 0.894 73 G HN 0.341 nan 8.290 nan 0.000 0.521 74 P HA -0.072 nan 4.420 nan 0.000 0.220 74 P C 1.174 178.475 177.300 0.002 0.000 1.148 74 P CA 1.170 64.279 63.100 0.015 0.000 0.803 74 P CB 0.312 32.048 31.700 0.060 0.000 0.782 75 K N -0.793 119.604 120.400 -0.006 0.000 2.418 75 K HA 0.024 4.343 4.320 -0.000 0.000 0.195 75 K C 0.320 176.906 176.600 -0.022 0.000 1.035 75 K CA 0.206 56.488 56.287 -0.007 0.000 1.003 75 K CB -0.135 32.363 32.500 -0.004 0.000 0.793 75 K HN 0.212 nan 8.250 nan 0.000 0.494 76 D N 1.199 121.573 120.400 -0.043 0.000 2.345 76 D HA -0.026 4.614 4.640 -0.000 0.000 0.247 76 D C 0.776 177.046 176.300 -0.050 0.000 1.108 76 D CA 0.165 54.133 54.000 -0.055 0.000 0.894 76 D CB 1.517 42.264 40.800 -0.088 0.000 1.203 76 D HN 0.074 nan 8.370 nan 0.000 0.430 77 E N 0.756 120.930 120.200 -0.042 0.000 2.107 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 77 E C 0.032 176.603 176.600 -0.049 0.000 0.982 77 E CA 0.642 57.020 56.400 -0.037 0.000 0.809 77 E CB 0.300 29.983 29.700 -0.028 0.000 0.756 77 E HN 0.251 nan 8.360 nan 0.000 0.459 78 E N 0.775 120.938 120.200 -0.061 0.000 1.996 78 E HA 0.116 4.466 4.350 -0.000 0.000 0.280 78 E C -1.067 175.460 176.600 -0.122 0.000 1.092 78 E CA -0.193 56.162 56.400 -0.074 0.000 0.862 78 E CB 0.241 29.901 29.700 -0.067 0.000 1.066 78 E HN 0.187 nan 8.360 nan 0.000 0.396 79 R N 1.546 121.974 120.500 -0.119 0.000 2.716 79 R HA 0.426 4.766 4.340 -0.000 0.000 0.271 79 R C -1.038 175.210 176.300 -0.087 0.000 1.028 79 R CA -0.806 55.179 56.100 -0.191 0.000 0.883 79 R CB 0.420 30.619 30.300 -0.167 0.000 1.250 79 R HN 0.378 nan 8.270 nan 0.000 0.465 80 H N -0.050 118.976 119.070 -0.073 0.000 2.690 80 H HA 0.114 4.670 4.556 -0.000 0.000 0.365 80 H C 0.860 176.127 175.328 -0.102 0.000 1.142 80 H CA -0.502 55.495 56.048 -0.086 0.000 1.417 80 H CB 1.377 31.134 29.762 -0.008 0.000 1.446 80 H HN 0.278 nan 8.280 nan 0.000 0.599 81 V N 2.440 122.319 119.914 -0.058 0.000 2.324 81 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 81 V C 2.290 178.424 176.094 0.067 0.000 1.060 81 V CA 2.385 64.643 62.300 -0.070 0.000 1.042 81 V CB -0.731 30.929 31.823 -0.273 0.000 0.650 81 V HN 1.078 nan 8.190 nan 0.000 0.450 82 G N -0.926 107.935 108.800 0.100 0.000 2.848 82 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.208 82 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.208 82 G C 0.257 175.214 174.900 0.095 0.000 1.152 82 G CA -0.035 45.137 45.100 0.120 0.000 0.789 82 G HN 0.447 nan 8.290 nan 0.000 0.531 83 D N 0.900 121.369 120.400 0.114 0.000 2.470 83 D HA 0.189 4.829 4.640 -0.000 0.000 0.226 83 D C 1.116 177.511 176.300 0.159 0.000 1.196 83 D CA -0.017 54.064 54.000 0.135 0.000 0.979 83 D CB 0.867 41.652 40.800 -0.025 0.000 1.059 83 D HN 0.153 nan 8.370 nan 0.000 0.515 84 L N 0.965 122.328 121.223 0.234 0.000 2.685 84 L HA 0.217 4.557 4.340 -0.000 0.000 0.233 84 L C 1.630 178.664 176.870 0.273 0.000 1.173 84 L CA -0.265 54.717 54.840 0.236 0.000 0.961 84 L CB -0.315 41.893 42.059 0.249 0.000 1.217 84 L HN 0.469 nan 8.230 nan 0.000 0.478 85 G N 0.964 109.920 108.800 0.260 0.000 2.536 85 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.280 85 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.280 85 G C -0.128 174.885 174.900 0.188 0.000 1.152 85 G CA -0.270 44.952 45.100 0.204 0.000 0.970 85 G HN 0.331 nan 8.290 nan 0.000 0.549 86 N N -0.001 118.777 118.700 0.130 0.000 2.240 86 N HA 0.602 5.342 4.740 -0.000 0.000 0.302 86 N C -0.160 175.350 175.510 0.001 0.000 1.106 86 N CA 0.260 53.362 53.050 0.086 0.000 0.778 86 N CB 2.371 40.893 38.487 0.058 0.000 1.431 86 N HN 1.274 nan 8.380 nan 0.000 0.479 87 V N -1.296 118.584 119.914 -0.056 0.000 2.630 87 V HA 0.709 4.829 4.120 -0.000 0.000 0.305 87 V C 0.060 176.140 176.094 -0.023 0.000 1.046 87 V CA -0.366 61.838 62.300 -0.159 0.000 0.934 87 V CB 1.565 33.155 31.823 -0.389 0.000 1.003 87 V HN 0.554 nan 8.190 nan 0.000 0.451 88 T N 3.753 118.288 114.554 -0.032 0.000 2.770 88 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 88 T C 0.095 174.810 174.700 0.024 0.000 0.988 88 T CA 0.126 62.234 62.100 0.014 0.000 0.957 88 T CB 1.155 70.019 68.868 -0.006 0.000 0.930 88 T HN 1.320 nan 8.240 nan 0.000 0.443 89 A N 3.575 126.446 122.820 0.086 0.000 2.309 89 A HA 0.616 4.936 4.320 -0.000 0.000 0.298 89 A C 0.381 177.990 177.584 0.042 0.000 1.165 89 A CA -0.899 51.175 52.037 0.060 0.000 0.821 89 A CB 0.264 19.324 19.000 0.101 0.000 1.102 89 A HN 0.869 nan 8.150 nan 0.000 0.500 90 D N 1.329 121.740 120.400 0.018 0.000 2.414 90 D HA 0.077 4.717 4.640 -0.000 0.000 0.259 90 D C 1.130 177.440 176.300 0.017 0.000 1.269 90 D CA -0.090 53.918 54.000 0.013 0.000 1.028 90 D CB 0.375 41.177 40.800 0.003 0.000 1.093 90 D HN 0.548 nan 8.370 nan 0.000 0.545 91 K N -1.015 119.392 120.400 0.012 0.000 2.360 91 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 91 K C 0.136 176.742 176.600 0.011 0.000 1.046 91 K CA 1.125 57.420 56.287 0.013 0.000 0.945 91 K CB -0.196 32.310 32.500 0.009 0.000 0.750 91 K HN 0.233 nan 8.250 nan 0.000 0.464 92 D N 0.600 121.004 120.400 0.007 0.000 2.340 92 D HA 0.056 4.696 4.640 -0.000 0.000 0.220 92 D C 0.904 177.205 176.300 0.001 0.000 1.039 92 D CA 0.898 54.900 54.000 0.003 0.000 0.866 92 D CB 0.659 41.458 40.800 -0.001 0.000 0.913 92 D HN 0.531 nan 8.370 nan 0.000 0.523 93 G N 0.571 109.375 108.800 0.006 0.000 2.136 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.242 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.242 93 G C 0.217 175.106 174.900 -0.019 0.000 0.989 93 G CA 0.156 45.256 45.100 0.001 0.000 0.682 93 G HN 0.279 nan 8.290 nan 0.000 0.522 94 V N 0.579 120.484 119.914 -0.016 0.000 2.370 94 V HA 0.770 4.889 4.120 -0.000 0.000 0.283 94 V C 0.576 176.652 176.094 -0.029 0.000 1.023 94 V CA -0.236 62.048 62.300 -0.027 0.000 0.857 94 V CB 1.636 33.447 31.823 -0.020 0.000 0.985 94 V HN 1.126 nan 8.190 nan 0.000 0.443 95 A N 3.292 126.082 122.820 -0.051 0.000 2.280 95 A HA 0.537 4.857 4.320 -0.000 0.000 0.320 95 A C -0.276 177.261 177.584 -0.079 0.000 1.366 95 A CA -0.450 51.548 52.037 -0.066 0.000 0.938 95 A CB 0.273 19.216 19.000 -0.095 0.000 1.157 95 A HN 0.841 nan 8.150 nan 0.000 0.536 96 D N 2.587 122.953 120.400 -0.057 0.000 2.343 96 D HA 0.347 4.987 4.640 -0.000 0.000 0.255 96 D C -0.395 175.863 176.300 -0.071 0.000 1.187 96 D CA 0.353 54.326 54.000 -0.045 0.000 0.875 96 D CB 0.893 41.682 40.800 -0.018 0.000 1.136 96 D HN 0.178 nan 8.370 nan 0.000 0.469 97 V N 3.386 123.250 119.914 -0.082 0.000 2.394 97 V HA 0.502 4.622 4.120 -0.000 0.000 0.282 97 V C 0.092 176.187 176.094 0.002 0.000 1.031 97 V CA -0.563 61.664 62.300 -0.121 0.000 0.881 97 V CB 1.340 33.020 31.823 -0.240 0.000 0.982 97 V HN 0.607 nan 8.190 nan 0.000 0.451 98 S N 6.075 121.777 115.700 0.002 0.000 2.609 98 S HA 0.686 5.156 4.470 -0.000 0.000 0.250 98 S C -0.875 173.748 174.600 0.037 0.000 1.112 98 S CA -0.531 57.703 58.200 0.057 0.000 1.102 98 S CB 0.294 63.512 63.200 0.030 0.000 1.124 98 S HN 0.726 nan 8.310 nan 0.000 0.460 99 I N 0.255 120.868 120.570 0.071 0.000 3.095 99 I HA 0.747 4.917 4.170 -0.000 0.000 0.310 99 I C -1.037 175.135 176.117 0.092 0.000 1.196 99 I CA -0.945 60.397 61.300 0.070 0.000 0.985 99 I CB 2.267 40.318 38.000 0.085 0.000 1.250 99 I HN 0.312 nan 8.210 nan 0.000 0.446 100 E N 1.687 121.934 120.200 0.078 0.000 2.222 100 E HA 0.484 4.834 4.350 -0.000 0.000 0.267 100 E C -1.790 174.866 176.600 0.093 0.000 0.884 100 E CA -0.634 55.818 56.400 0.086 0.000 0.764 100 E CB 2.719 32.452 29.700 0.055 0.000 1.169 100 E HN 0.647 nan 8.360 nan 0.000 0.413 101 D N 0.132 120.599 120.400 0.112 0.000 2.879 101 D HA 0.248 4.888 4.640 -0.000 0.000 0.236 101 D C -0.464 175.895 176.300 0.098 0.000 1.171 101 D CA -0.320 53.745 54.000 0.108 0.000 0.868 101 D CB 1.720 42.603 40.800 0.137 0.000 1.598 101 D HN 0.163 nan 8.370 nan 0.000 0.497 102 S N 1.235 116.980 115.700 0.075 0.000 2.539 102 S HA 0.097 4.567 4.470 -0.000 0.000 0.221 102 S C 1.302 175.939 174.600 0.061 0.000 0.987 102 S CA -0.249 57.990 58.200 0.065 0.000 0.929 102 S CB 0.580 63.808 63.200 0.048 0.000 0.832 102 S HN 0.385 nan 8.310 nan 0.000 0.492 103 V N 2.208 122.161 119.914 0.065 0.000 2.436 103 V HA 0.203 4.323 4.120 -0.000 0.000 0.240 103 V C 1.076 177.217 176.094 0.078 0.000 1.040 103 V CA 0.437 62.770 62.300 0.055 0.000 1.052 103 V CB -0.332 31.513 31.823 0.036 0.000 0.707 103 V HN 0.562 nan 8.190 nan 0.000 0.469 104 I N -0.706 119.928 120.570 0.107 0.000 2.892 104 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 104 I C 0.116 176.309 176.117 0.127 0.000 1.205 104 I CA 0.662 62.044 61.300 0.137 0.000 1.409 104 I CB 0.636 38.733 38.000 0.162 0.000 1.367 104 I HN 0.158 nan 8.210 nan 0.000 0.597 105 S N 3.468 119.243 115.700 0.124 0.000 2.588 105 S HA 0.554 5.024 4.470 -0.000 0.000 0.275 105 S C 0.154 174.788 174.600 0.057 0.000 1.130 105 S CA -0.928 57.330 58.200 0.097 0.000 0.855 105 S CB 1.738 64.996 63.200 0.097 0.000 1.116 105 S HN 0.724 nan 8.310 nan 0.000 0.472 106 L N 2.243 123.491 121.223 0.041 0.000 2.607 106 L HA 0.293 4.633 4.340 -0.000 0.000 0.228 106 L C 0.627 177.495 176.870 -0.003 0.000 1.123 106 L CA 0.039 54.876 54.840 -0.007 0.000 0.890 106 L CB 0.007 42.073 42.059 0.011 0.000 1.103 106 L HN 0.682 nan 8.230 nan 0.000 0.468 107 S N -1.412 114.301 115.700 0.021 0.000 2.697 107 S HA 0.866 5.336 4.470 -0.000 0.000 0.289 107 S C -0.042 174.570 174.600 0.020 0.000 1.149 107 S CA -0.174 58.034 58.200 0.013 0.000 0.850 107 S CB 2.415 65.624 63.200 0.015 0.000 1.151 107 S HN 0.268 nan 8.310 nan 0.000 0.491 108 G N 0.976 109.777 108.800 0.002 0.000 0.000 108 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.000 108 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.000 108 G C -0.281 174.592 174.900 -0.046 0.000 0.000 108 G CA 0.196 45.286 45.100 -0.017 0.000 0.000 108 G HN 0.714 nan 8.290 nan 0.000 0.000 109 D N -0.278 120.044 120.400 -0.130 0.000 2.182 109 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 109 D C 1.645 177.824 176.300 -0.201 0.000 0.986 109 D CA 1.696 55.558 54.000 -0.230 0.000 0.847 109 D CB -0.090 40.460 40.800 -0.417 0.000 0.942 109 D HN 0.511 nan 8.370 nan 0.000 0.467 110 H N -0.408 118.729 119.070 0.110 0.000 2.507 110 H HA 0.515 5.072 4.556 0.000 0.000 0.294 110 H C 0.290 175.748 175.328 0.217 0.000 1.064 110 H CA -0.458 55.729 56.048 0.232 0.000 1.138 110 H CB -0.499 29.366 29.762 0.172 0.000 1.515 110 H HN -0.017 nan 8.280 nan 0.000 0.547 111 A N 1.631 124.537 122.820 0.143 0.000 2.555 111 A HA 0.076 4.396 4.320 -0.000 0.000 0.233 111 A C 1.647 179.190 177.584 -0.069 0.000 1.060 111 A CA -0.093 51.969 52.037 0.041 0.000 0.759 111 A CB -0.156 18.834 19.000 -0.017 0.000 0.995 111 A HN 0.580 nan 8.150 nan 0.000 0.506 112 I N 0.254 120.750 120.570 -0.124 0.000 3.728 112 I HA 0.243 4.412 4.170 -0.000 0.000 0.307 112 I C 0.254 176.185 176.117 -0.310 0.000 1.276 112 I CA -0.145 60.984 61.300 -0.286 0.000 1.285 112 I CB -0.260 37.597 38.000 -0.239 0.000 1.038 112 I HN 0.439 nan 8.210 nan 0.000 0.445 113 I N 3.588 124.016 120.570 -0.237 0.000 2.752 113 I HA 0.065 4.235 4.170 -0.000 0.000 0.289 113 I C 1.506 177.518 176.117 -0.176 0.000 1.197 113 I CA 1.525 62.702 61.300 -0.205 0.000 1.432 113 I CB 0.378 38.295 38.000 -0.139 0.000 1.359 113 I HN 0.579 nan 8.210 nan 0.000 0.571 114 G N 5.068 113.774 108.800 -0.156 0.000 2.176 114 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 114 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 114 G C 0.415 175.238 174.900 -0.128 0.000 0.979 114 G CA -0.249 44.782 45.100 -0.115 0.000 0.641 114 G HN 0.600 nan 8.290 nan 0.000 0.530 115 R N -0.499 119.881 120.500 -0.199 0.000 2.719 115 R HA 0.719 5.059 4.340 -0.000 0.000 0.233 115 R C -0.531 175.687 176.300 -0.137 0.000 1.257 115 R CA -0.297 55.677 56.100 -0.209 0.000 1.109 115 R CB 0.672 30.728 30.300 -0.408 0.000 1.447 115 R HN 0.115 nan 8.270 nan 0.000 0.537 116 T N 1.517 116.020 114.554 -0.084 0.000 2.807 116 T HA 0.308 4.657 4.350 -0.000 0.000 0.279 116 T C -0.996 173.693 174.700 -0.019 0.000 0.993 116 T CA -0.617 61.459 62.100 -0.040 0.000 0.970 116 T CB 1.238 70.100 68.868 -0.009 0.000 0.950 116 T HN 0.149 nan 8.240 nan 0.000 0.441 117 L N 5.135 126.338 121.223 -0.033 0.000 2.276 117 L HA 0.671 5.011 4.340 -0.000 0.000 0.286 117 L C -0.916 175.911 176.870 -0.072 0.000 1.061 117 L CA -0.120 54.692 54.840 -0.047 0.000 0.807 117 L CB 0.726 42.785 42.059 0.000 0.000 1.177 117 L HN 0.434 nan 8.230 nan 0.000 0.429 118 V N 5.544 125.408 119.914 -0.084 0.000 2.604 118 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 118 V C -0.565 175.489 176.094 -0.067 0.000 1.043 118 V CA -0.828 61.385 62.300 -0.145 0.000 0.888 118 V CB 1.918 33.531 31.823 -0.350 0.000 0.995 118 V HN 0.551 nan 8.190 nan 0.000 0.429 119 V N 4.221 124.102 119.914 -0.055 0.000 2.513 119 V HA 0.596 4.716 4.120 -0.000 0.000 0.299 119 V C -0.530 175.530 176.094 -0.058 0.000 1.035 119 V CA -0.204 62.146 62.300 0.083 0.000 0.889 119 V CB 1.503 33.407 31.823 0.135 0.000 0.988 119 V HN 0.926 nan 8.190 nan 0.000 0.440 120 H N 3.448 122.596 119.070 0.131 0.000 2.595 120 H HA 0.320 4.876 4.556 -0.000 0.000 0.346 120 H C 0.582 176.052 175.328 0.237 0.000 1.181 120 H CA -0.086 56.057 56.048 0.159 0.000 1.242 120 H CB 2.146 32.019 29.762 0.185 0.000 1.652 120 H HN 0.842 nan 8.280 nan 0.000 0.548 121 E N 1.276 121.667 120.200 0.318 0.000 2.085 121 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 121 E C -0.313 176.454 176.600 0.278 0.000 0.994 121 E CA 1.312 57.876 56.400 0.273 0.000 0.801 121 E CB 0.379 30.185 29.700 0.177 0.000 0.743 121 E HN 0.423 nan 8.360 nan 0.000 0.453 122 K N -0.851 119.664 120.400 0.193 0.000 2.346 122 K HA 0.555 4.875 4.320 -0.000 0.000 0.238 122 K C -0.925 175.684 176.600 0.014 0.000 1.039 122 K CA -0.613 55.698 56.287 0.040 0.000 0.861 122 K CB 1.642 34.171 32.500 0.049 0.000 1.278 122 K HN 0.033 nan 8.250 nan 0.000 0.460 123 A N 1.236 124.026 122.820 -0.049 0.000 2.498 123 A HA 0.006 4.326 4.320 -0.000 0.000 0.239 123 A C -0.269 177.349 177.584 0.056 0.000 1.068 123 A CA 0.084 52.114 52.037 -0.011 0.000 0.766 123 A CB -0.029 18.954 19.000 -0.029 0.000 1.003 123 A HN 0.660 nan 8.150 nan 0.000 0.497 124 D N 1.483 121.946 120.400 0.105 0.000 2.371 124 D HA 0.094 4.734 4.640 -0.000 0.000 0.256 124 D C 0.505 176.889 176.300 0.141 0.000 1.193 124 D CA -0.017 54.091 54.000 0.180 0.000 0.881 124 D CB 0.854 41.845 40.800 0.319 0.000 1.143 124 D HN 0.537 nan 8.370 nan 0.000 0.473 125 D N 3.888 124.362 120.400 0.123 0.000 2.349 125 D HA -0.076 4.564 4.640 -0.000 0.000 0.224 125 D C 1.221 177.581 176.300 0.100 0.000 1.029 125 D CA -0.057 53.995 54.000 0.086 0.000 0.879 125 D CB -0.485 40.347 40.800 0.054 0.000 0.906 125 D HN 0.571 nan 8.370 nan 0.000 0.528 126 L N -1.432 119.894 121.223 0.172 0.000 4.291 126 L HA -0.222 4.118 4.340 -0.000 0.000 0.413 126 L C 1.321 178.204 176.870 0.022 0.000 1.162 126 L CA 0.180 55.063 54.840 0.071 0.000 0.961 126 L CB -2.171 39.896 42.059 0.014 0.000 2.095 126 L HN 0.430 nan 8.230 nan 0.000 0.838 127 G N -0.997 107.897 108.800 0.157 0.000 2.159 127 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 127 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 127 G C 0.494 175.416 174.900 0.038 0.000 0.977 127 G CA 0.515 45.677 45.100 0.103 0.000 0.652 127 G HN 0.292 nan 8.290 nan 0.000 0.531 128 K N 0.440 120.860 120.400 0.033 0.000 2.726 128 K HA 0.396 4.716 4.320 -0.000 0.000 0.209 128 K C 1.606 178.217 176.600 0.017 0.000 1.082 128 K CA 0.340 56.637 56.287 0.016 0.000 1.081 128 K CB 0.710 33.215 32.500 0.008 0.000 0.830 128 K HN 0.357 nan 8.250 nan 0.000 0.470 129 G N -0.061 108.752 108.800 0.021 0.000 3.088 129 G HA2 0.168 4.128 3.960 -0.000 0.000 0.217 129 G HA3 0.168 4.128 3.960 -0.000 0.000 0.217 129 G C 0.881 175.785 174.900 0.008 0.000 1.159 129 G CA 0.241 45.350 45.100 0.015 0.000 0.760 129 G HN 0.370 nan 8.290 nan 0.000 0.550 130 G N 0.260 109.064 108.800 0.006 0.000 2.160 130 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 130 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 130 G C -0.032 174.868 174.900 0.001 0.000 1.022 130 G CA 0.448 45.549 45.100 0.003 0.000 0.741 130 G HN 1.208 nan 8.290 nan 0.000 0.508 131 N N -2.144 116.556 118.700 -0.001 0.000 2.934 131 N HA 0.506 5.246 4.740 -0.000 0.000 0.253 131 N C 0.462 175.968 175.510 -0.008 0.000 1.466 131 N CA -0.262 52.786 53.050 -0.004 0.000 0.858 131 N CB 0.451 38.935 38.487 -0.004 0.000 1.459 131 N HN -0.025 nan 8.380 nan 0.000 0.532 132 E N -0.169 120.025 120.200 -0.010 0.000 2.058 132 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 132 E C 1.131 177.716 176.600 -0.025 0.000 0.997 132 E CA 1.660 58.052 56.400 -0.014 0.000 0.801 132 E CB -0.003 29.689 29.700 -0.013 0.000 0.746 132 E HN 0.661 nan 8.360 nan 0.000 0.450 133 E N -0.245 119.937 120.200 -0.030 0.000 2.150 133 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 133 E C 1.922 178.477 176.600 -0.074 0.000 0.985 133 E CA 1.128 57.497 56.400 -0.052 0.000 0.814 133 E CB -0.509 29.167 29.700 -0.040 0.000 0.752 133 E HN 0.192 nan 8.360 nan 0.000 0.466 134 S N -0.870 114.806 115.700 -0.041 0.000 2.370 134 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 134 S C 1.898 176.496 174.600 -0.004 0.000 1.033 134 S CA 2.116 60.302 58.200 -0.023 0.000 1.011 134 S CB -0.649 62.556 63.200 0.008 0.000 0.852 134 S HN 0.571 nan 8.310 nan 0.000 0.457 135 T N -2.110 112.443 114.554 -0.002 0.000 3.129 135 T HA 0.312 4.662 4.350 -0.000 0.000 0.251 135 T C 1.356 176.061 174.700 0.008 0.000 1.117 135 T CA 0.325 62.440 62.100 0.025 0.000 1.034 135 T CB 0.110 68.984 68.868 0.010 0.000 0.968 135 T HN 0.362 nan 8.240 nan 0.000 0.526 136 K N 0.963 121.318 120.400 -0.075 0.000 2.286 136 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 136 K C 1.943 178.347 176.600 -0.325 0.000 1.078 136 K CA 1.052 57.274 56.287 -0.109 0.000 0.957 136 K CB 0.607 33.046 32.500 -0.102 0.000 1.018 136 K HN 0.406 nan 8.250 nan 0.000 0.484 137 T N -4.656 109.604 114.554 -0.491 0.000 3.041 137 T HA 0.243 4.592 4.350 -0.000 0.000 0.276 137 T C 1.044 175.248 174.700 -0.826 0.000 0.948 137 T CA 0.431 62.051 62.100 -0.801 0.000 0.885 137 T CB 1.165 69.766 68.868 -0.445 0.000 1.175 137 T HN 0.276 nan 8.240 nan 0.000 0.529 138 G N 2.514 110.947 108.800 -0.612 0.000 2.162 138 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 138 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 138 G C 0.362 175.221 174.900 -0.068 0.000 0.976 138 G CA 0.067 45.033 45.100 -0.223 0.000 0.655 138 G HN 0.665 nan 8.290 nan 0.000 0.533 139 N N -1.811 116.832 118.700 -0.095 0.000 2.740 139 N HA -0.243 4.497 4.740 -0.000 0.000 0.248 139 N C 1.292 176.808 175.510 0.011 0.000 1.062 139 N CA 1.482 54.515 53.050 -0.028 0.000 0.704 139 N CB -1.285 37.197 38.487 -0.009 0.000 0.968 139 N HN 1.584 nan 8.380 nan 0.000 0.547 140 A N -0.380 122.444 122.820 0.008 0.000 2.251 140 A HA 0.481 4.801 4.320 -0.000 0.000 0.209 140 A C 1.536 179.208 177.584 0.147 0.000 1.187 140 A CA 1.437 53.507 52.037 0.054 0.000 0.823 140 A CB -0.045 18.943 19.000 -0.020 0.000 0.846 140 A HN 1.156 nan 8.150 nan 0.000 0.486 141 G N -0.179 108.703 108.800 0.137 0.000 2.553 141 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.242 141 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.242 141 G C 0.387 175.441 174.900 0.256 0.000 1.277 141 G CA 0.203 45.401 45.100 0.162 0.000 0.910 141 G HN 1.704 nan 8.290 nan 0.000 0.576 142 S N -0.179 115.634 115.700 0.188 0.000 2.589 142 S HA 0.563 5.032 4.470 -0.000 0.000 0.265 142 S C 0.461 175.138 174.600 0.129 0.000 1.342 142 S CA 0.302 58.591 58.200 0.149 0.000 1.005 142 S CB 0.918 64.167 63.200 0.082 0.000 0.909 142 S HN 0.820 nan 8.310 nan 0.000 0.555 143 R N 1.207 121.704 120.500 -0.006 0.000 2.207 143 R HA 0.358 4.698 4.340 -0.000 0.000 0.334 143 R C 0.439 176.668 176.300 -0.119 0.000 1.013 143 R CA -0.351 55.625 56.100 -0.206 0.000 0.858 143 R CB 0.475 30.627 30.300 -0.245 0.000 1.094 143 R HN 0.638 nan 8.270 nan 0.000 0.457 144 L N 1.421 122.576 121.223 -0.113 0.000 2.202 144 L HA 0.231 4.571 4.340 -0.000 0.000 0.205 144 L C 0.812 177.638 176.870 -0.074 0.000 1.083 144 L CA 0.551 55.353 54.840 -0.063 0.000 0.790 144 L CB 0.079 42.110 42.059 -0.047 0.000 0.942 144 L HN 0.636 nan 8.230 nan 0.000 0.452 145 A N -0.989 121.773 122.820 -0.097 0.000 2.604 145 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 145 A C -1.162 176.367 177.584 -0.091 0.000 1.067 145 A CA -0.599 51.392 52.037 -0.076 0.000 0.683 145 A CB 1.199 20.168 19.000 -0.053 0.000 1.281 145 A HN 0.237 nan 8.150 nan 0.000 0.407 146 c N -0.919 117.638 118.600 -0.073 0.000 3.318 146 c HA 1.062 5.632 4.570 -0.000 0.000 0.322 146 c C 0.066 174.131 174.090 -0.042 0.000 1.398 146 c CA -0.159 56.126 56.329 -0.074 0.000 1.339 146 c CB 1.222 43.665 42.510 -0.111 0.000 1.668 146 c HN 2.465 nan 8.230 nan 0.000 0.462 147 G N 0.039 108.819 108.800 -0.033 0.000 2.702 147 G HA2 0.588 4.548 3.960 -0.000 0.000 0.296 147 G HA3 0.588 4.548 3.960 -0.000 0.000 0.296 147 G C -1.449 173.437 174.900 -0.024 0.000 1.463 147 G CA -0.453 44.635 45.100 -0.020 0.000 0.890 147 G HN 1.234 nan 8.290 nan 0.000 0.534 148 V N 1.908 121.805 119.914 -0.029 0.000 2.715 148 V HA 0.220 4.340 4.120 -0.000 0.000 0.299 148 V C 0.703 176.762 176.094 -0.058 0.000 1.054 148 V CA -0.097 62.177 62.300 -0.045 0.000 1.077 148 V CB 1.186 32.986 31.823 -0.038 0.000 0.972 148 V HN 0.546 nan 8.190 nan 0.000 0.484 149 I N 4.247 124.751 120.570 -0.110 0.000 2.363 149 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 149 I C 0.923 176.954 176.117 -0.144 0.000 1.075 149 I CA 0.522 61.719 61.300 -0.170 0.000 1.333 149 I CB 0.605 38.383 38.000 -0.369 0.000 1.415 149 I HN 0.743 nan 8.210 nan 0.000 0.502 150 G N 6.518 115.264 108.800 -0.091 0.000 2.454 150 G HA2 0.664 4.624 3.960 -0.000 0.000 0.329 150 G HA3 0.664 4.624 3.960 -0.000 0.000 0.329 150 G C -0.394 174.475 174.900 -0.051 0.000 1.177 150 G CA -0.829 44.233 45.100 -0.064 0.000 0.951 150 G HN 0.465 nan 8.290 nan 0.000 0.485 151 I N 1.092 121.638 120.570 -0.040 0.000 2.683 151 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 151 I C 0.898 177.013 176.117 -0.003 0.000 1.175 151 I CA 0.290 61.578 61.300 -0.021 0.000 1.429 151 I CB 0.939 38.929 38.000 -0.017 0.000 1.371 151 I HN 0.498 nan 8.210 nan 0.000 0.569 152 A N 6.234 129.061 122.820 0.013 0.000 2.384 152 A HA 0.491 4.811 4.320 -0.000 0.000 0.312 152 A C -0.382 177.221 177.584 0.031 0.000 1.113 152 A CA -0.610 51.440 52.037 0.021 0.000 0.779 152 A CB 1.466 20.483 19.000 0.028 0.000 1.307 152 A HN 0.722 nan 8.150 nan 0.000 0.436 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481