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 2gbu_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG 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 0.000 177.620 177.584 0.059 0.000 1.274 1 A CA 0.000 52.070 52.037 0.054 0.000 0.836 1 A CB 0.000 19.039 19.000 0.064 0.000 0.831 2 T N 2.284 116.878 114.554 0.067 0.000 2.806 2 T HA 0.559 4.909 4.350 -0.000 0.000 0.290 2 T C -0.189 174.569 174.700 0.097 0.000 0.966 2 T CA -0.187 61.952 62.100 0.065 0.000 1.060 2 T CB 0.779 69.678 68.868 0.052 0.000 0.927 2 T HN 0.552 nan 8.240 nan 0.000 0.485 3 K N 1.318 121.771 120.400 0.089 0.000 2.316 3 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 3 K C -0.748 175.900 176.600 0.080 0.000 0.934 3 K CA -0.847 55.511 56.287 0.118 0.000 0.802 3 K CB 2.345 34.915 32.500 0.116 0.000 1.171 3 K HN 0.698 nan 8.250 nan 0.000 0.426 4 A N 1.334 124.222 122.820 0.113 0.000 2.527 4 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 4 A C -1.649 176.031 177.584 0.159 0.000 1.117 4 A CA -0.770 51.303 52.037 0.060 0.000 0.723 4 A CB 2.084 21.024 19.000 -0.100 0.000 1.313 4 A HN 0.431 nan 8.150 nan 0.000 0.411 5 V N -0.458 119.518 119.914 0.103 0.000 2.969 5 V HA 0.782 4.902 4.120 -0.000 0.000 0.304 5 V C -0.927 175.224 176.094 0.096 0.000 1.192 5 V CA 0.232 62.600 62.300 0.113 0.000 0.962 5 V CB 1.836 33.661 31.823 0.003 0.000 1.045 5 V HN 2.108 nan 8.190 nan 0.000 0.428 6 A N 5.338 128.247 122.820 0.149 0.000 2.330 6 A HA 0.825 5.145 4.320 -0.000 0.000 0.313 6 A C -1.064 176.543 177.584 0.038 0.000 1.124 6 A CA -0.529 51.563 52.037 0.092 0.000 0.774 6 A CB 1.823 20.921 19.000 0.164 0.000 1.198 6 A HN 1.120 nan 8.150 nan 0.000 0.465 7 V N 4.375 124.295 119.914 0.009 0.000 2.334 7 V HA 0.211 4.331 4.120 -0.000 0.000 0.267 7 V C -0.029 176.061 176.094 -0.006 0.000 1.040 7 V CA -0.142 62.155 62.300 -0.006 0.000 0.866 7 V CB 0.748 32.563 31.823 -0.013 0.000 1.019 7 V HN 0.739 nan 8.190 nan 0.000 0.468 8 L N 6.247 127.468 121.223 -0.002 0.000 2.315 8 L HA 0.434 4.774 4.340 -0.000 0.000 0.283 8 L C 0.244 177.102 176.870 -0.020 0.000 1.089 8 L CA 0.077 54.913 54.840 -0.006 0.000 0.833 8 L CB 0.359 42.425 42.059 0.012 0.000 1.170 8 L HN 0.564 nan 8.230 nan 0.000 0.442 9 K N 2.104 122.487 120.400 -0.028 0.000 2.371 9 K HA 0.779 5.099 4.320 -0.000 0.000 0.251 9 K C -0.152 176.426 176.600 -0.038 0.000 0.934 9 K CA -0.558 55.711 56.287 -0.030 0.000 0.798 9 K CB 2.582 35.066 32.500 -0.026 0.000 1.204 9 K HN 0.672 nan 8.250 nan 0.000 0.427 10 G N 0.477 109.256 108.800 -0.035 0.000 2.866 10 G HA2 0.176 4.136 3.960 -0.000 0.000 0.289 10 G HA3 0.176 4.136 3.960 -0.000 0.000 0.289 10 G C -0.601 174.281 174.900 -0.029 0.000 1.396 10 G CA -0.488 44.589 45.100 -0.037 0.000 0.848 10 G HN 0.494 nan 8.290 nan 0.000 0.515 11 D N -0.555 119.829 120.400 -0.026 0.000 2.213 11 D HA 0.147 4.787 4.640 -0.000 0.000 0.205 11 D C 1.773 178.063 176.300 -0.017 0.000 0.961 11 D CA 1.104 55.092 54.000 -0.020 0.000 0.853 11 D CB 0.037 40.827 40.800 -0.016 0.000 0.967 11 D HN 0.470 nan 8.370 nan 0.000 0.496 12 G N 0.796 109.585 108.800 -0.020 0.000 2.582 12 G HA2 0.264 4.224 3.960 -0.000 0.000 0.232 12 G HA3 0.264 4.224 3.960 -0.000 0.000 0.232 12 G C -1.498 173.390 174.900 -0.021 0.000 1.458 12 G CA -0.424 44.666 45.100 -0.017 0.000 1.062 12 G HN -0.006 nan 8.290 nan 0.000 0.566 13 P HA 0.114 nan 4.420 nan 0.000 0.249 13 P C 0.162 177.441 177.300 -0.034 0.000 1.229 13 P CA -0.011 63.074 63.100 -0.024 0.000 0.788 13 P CB 0.139 31.827 31.700 -0.019 0.000 1.072 14 V N 2.813 122.701 119.914 -0.043 0.000 2.439 14 V HA 0.133 4.253 4.120 -0.000 0.000 0.271 14 V C 0.542 176.608 176.094 -0.047 0.000 1.040 14 V CA 0.246 62.511 62.300 -0.058 0.000 1.002 14 V CB -0.296 31.480 31.823 -0.078 0.000 1.000 14 V HN 0.300 nan 8.190 nan 0.000 0.477 15 Q N 3.938 123.712 119.800 -0.044 0.000 2.435 15 Q HA 0.862 5.202 4.340 -0.000 0.000 0.282 15 Q C -0.553 175.428 176.000 -0.032 0.000 1.020 15 Q CA -0.886 54.897 55.803 -0.034 0.000 0.820 15 Q CB 2.773 31.494 28.738 -0.028 0.000 1.436 15 Q HN 0.757 nan 8.270 nan 0.000 0.395 16 G N 0.742 109.527 108.800 -0.025 0.000 2.576 16 G HA2 0.588 4.548 3.960 -0.000 0.000 0.290 16 G HA3 0.588 4.548 3.960 -0.000 0.000 0.290 16 G C -1.809 173.075 174.900 -0.026 0.000 1.442 16 G CA -0.854 44.231 45.100 -0.026 0.000 0.792 16 G HN 0.561 nan 8.290 nan 0.000 0.491 17 I N 1.004 121.547 120.570 -0.046 0.000 2.478 17 I HA 0.409 4.578 4.170 -0.000 0.000 0.287 17 I C -0.907 175.135 176.117 -0.124 0.000 1.042 17 I CA -0.743 60.516 61.300 -0.068 0.000 1.067 17 I CB 1.982 39.938 38.000 -0.075 0.000 1.233 17 I HN 0.151 nan 8.210 nan 0.000 0.431 18 I N 5.704 126.200 120.570 -0.122 0.000 2.418 18 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 18 I C -0.373 175.524 176.117 -0.366 0.000 1.008 18 I CA -0.593 60.559 61.300 -0.246 0.000 1.104 18 I CB 1.524 39.465 38.000 -0.098 0.000 1.264 18 I HN 0.530 nan 8.210 nan 0.000 0.438 19 N N 5.664 123.923 118.700 -0.736 0.000 2.456 19 N HA 0.567 5.307 4.740 -0.000 0.000 0.296 19 N C -1.200 173.814 175.510 -0.826 0.000 1.102 19 N CA -0.246 52.313 53.050 -0.818 0.000 0.924 19 N CB 2.075 39.623 38.487 -1.565 0.000 1.186 19 N HN 0.206 nan 8.380 nan 0.000 0.492 20 F N 0.215 120.019 119.950 -0.245 0.000 2.520 20 F HA 0.397 4.924 4.527 0.000 0.000 0.322 20 F C 0.558 176.449 175.800 0.153 0.000 1.103 20 F CA -0.724 57.288 58.000 0.021 0.000 0.926 20 F CB 1.856 40.870 39.000 0.024 0.000 1.154 20 F HN 0.255 nan 8.300 nan 0.000 0.453 21 E N 1.861 122.342 120.200 0.470 0.000 2.314 21 E HA 0.334 4.684 4.350 -0.000 0.000 0.272 21 E C -1.752 174.998 176.600 0.249 0.000 0.884 21 E CA -0.744 55.873 56.400 0.361 0.000 0.753 21 E CB 2.293 32.243 29.700 0.418 0.000 1.213 21 E HN 0.731 nan 8.360 nan 0.000 0.432 22 Q N 3.892 123.797 119.800 0.174 0.000 2.414 22 Q HA 0.202 4.542 4.340 -0.000 0.000 0.256 22 Q C 0.181 176.235 176.000 0.090 0.000 0.974 22 Q CA -0.565 55.314 55.803 0.126 0.000 0.723 22 Q CB 0.959 29.766 28.738 0.115 0.000 1.281 22 Q HN 0.417 nan 8.270 nan 0.000 0.470 23 K N 0.893 121.337 120.400 0.073 0.000 2.057 23 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 23 K C 0.033 176.660 176.600 0.044 0.000 1.049 23 K CA 1.286 57.604 56.287 0.051 0.000 0.931 23 K CB 0.342 32.863 32.500 0.035 0.000 0.714 23 K HN 0.506 nan 8.250 nan 0.000 0.440 24 E N -0.047 120.180 120.200 0.045 0.000 2.222 24 E HA 0.113 4.463 4.350 -0.000 0.000 0.267 24 E C 0.605 177.231 176.600 0.043 0.000 0.884 24 E CA -0.183 56.239 56.400 0.038 0.000 0.764 24 E CB 1.871 31.590 29.700 0.032 0.000 1.169 24 E HN 0.033 nan 8.360 nan 0.000 0.413 25 S N 1.772 117.494 115.700 0.037 0.000 2.474 25 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 25 S C 0.886 175.510 174.600 0.040 0.000 0.997 25 S CA 0.990 59.212 58.200 0.038 0.000 0.949 25 S CB -0.189 63.029 63.200 0.029 0.000 0.766 25 S HN 0.512 nan 8.310 nan 0.000 0.517 26 N N 1.169 119.891 118.700 0.037 0.000 2.275 26 N HA 0.282 5.022 4.740 -0.000 0.000 0.236 26 N C 0.333 175.867 175.510 0.040 0.000 1.154 26 N CA 0.104 53.177 53.050 0.037 0.000 0.866 26 N CB 0.063 38.567 38.487 0.029 0.000 1.093 26 N HN 0.396 nan 8.380 nan 0.000 0.515 27 G N 0.701 109.528 108.800 0.045 0.000 2.601 27 G HA2 0.568 4.528 3.960 -0.000 0.000 0.317 27 G HA3 0.568 4.528 3.960 -0.000 0.000 0.317 27 G C -2.831 172.106 174.900 0.061 0.000 1.246 27 G CA -1.499 43.630 45.100 0.047 0.000 1.012 27 G HN 0.033 nan 8.290 nan 0.000 0.494 28 P HA 0.215 nan 4.420 nan 0.000 0.272 28 P C -0.416 176.945 177.300 0.103 0.000 1.223 28 P CA -0.218 62.928 63.100 0.078 0.000 0.784 28 P CB 1.284 33.024 31.700 0.066 0.000 0.923 29 V N 3.015 123.010 119.914 0.135 0.000 2.383 29 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 29 V C 0.865 177.077 176.094 0.197 0.000 1.036 29 V CA -0.451 61.962 62.300 0.189 0.000 0.889 29 V CB 0.646 32.615 31.823 0.242 0.000 0.985 29 V HN 0.498 nan 8.190 nan 0.000 0.459 30 K N 4.187 124.717 120.400 0.217 0.000 2.276 30 K HA 0.523 4.843 4.320 -0.000 0.000 0.285 30 K C -1.137 175.662 176.600 0.332 0.000 1.062 30 K CA -0.344 56.080 56.287 0.227 0.000 0.918 30 K CB 1.122 33.719 32.500 0.161 0.000 1.055 30 K HN 0.533 nan 8.250 nan 0.000 0.477 31 V N 6.067 126.120 119.914 0.232 0.000 2.409 31 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 31 V C -0.890 175.322 176.094 0.196 0.000 1.020 31 V CA -0.691 61.630 62.300 0.035 0.000 0.848 31 V CB 0.286 32.069 31.823 -0.066 0.000 0.990 31 V HN 0.929 nan 8.190 nan 0.000 0.430 32 W N 3.656 124.845 121.300 -0.185 0.000 3.118 32 W HA 0.941 5.600 4.660 -0.000 0.000 0.328 32 W C -0.094 176.356 176.519 -0.116 0.000 1.239 32 W CA -0.024 57.248 57.345 -0.123 0.000 1.176 32 W CB 1.424 30.838 29.460 -0.076 0.000 1.433 32 W HN 0.975 nan 8.180 nan 0.000 0.562 33 G N 0.497 109.246 108.800 -0.084 0.000 2.441 33 G HA2 0.443 4.403 3.960 -0.000 0.000 0.222 33 G HA3 0.443 4.403 3.960 -0.000 0.000 0.222 33 G C -1.456 173.408 174.900 -0.060 0.000 1.254 33 G CA -0.168 44.834 45.100 -0.165 0.000 0.959 33 G HN 1.241 nan 8.290 nan 0.000 0.474 34 S N -1.034 114.621 115.700 -0.075 0.000 2.533 34 S HA 0.731 5.201 4.470 -0.000 0.000 0.271 34 S C -1.453 173.111 174.600 -0.060 0.000 1.143 34 S CA -0.636 57.529 58.200 -0.057 0.000 0.891 34 S CB 1.092 64.275 63.200 -0.029 0.000 1.105 34 S HN 0.829 nan 8.310 nan 0.000 0.468 35 I N 4.087 124.617 120.570 -0.068 0.000 2.545 35 I HA 0.525 4.695 4.170 -0.000 0.000 0.292 35 I C -0.370 175.710 176.117 -0.063 0.000 1.040 35 I CA -0.797 60.465 61.300 -0.063 0.000 1.068 35 I CB 2.198 40.153 38.000 -0.075 0.000 1.251 35 I HN 0.643 nan 8.210 nan 0.000 0.424 36 K N 2.671 123.037 120.400 -0.056 0.000 2.395 36 K HA 0.840 5.160 4.320 -0.000 0.000 0.245 36 K C 0.483 177.048 176.600 -0.058 0.000 1.017 36 K CA -0.683 55.574 56.287 -0.050 0.000 0.852 36 K CB 1.919 34.399 32.500 -0.033 0.000 1.311 36 K HN 0.744 nan 8.250 nan 0.000 0.452 37 G N 0.158 108.928 108.800 -0.049 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 -0.308 174.552 174.900 -0.067 0.000 0.981 37 G CA 0.178 45.249 45.100 -0.047 0.000 0.665 37 G HN 0.340 nan 8.290 nan 0.000 0.528 38 L N 1.269 122.437 121.223 -0.091 0.000 2.360 38 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 38 L C 1.477 178.348 176.870 0.001 0.000 1.057 38 L CA -0.435 54.316 54.840 -0.149 0.000 0.803 38 L CB 1.282 43.151 42.059 -0.317 0.000 1.207 38 L HN 0.328 nan 8.230 nan 0.000 0.445 39 T N -1.811 112.810 114.554 0.112 0.000 2.926 39 T HA 0.079 4.429 4.350 -0.000 0.000 0.307 39 T C 0.059 174.895 174.700 0.228 0.000 1.059 39 T CA -0.723 61.479 62.100 0.170 0.000 1.122 39 T CB 0.817 69.791 68.868 0.178 0.000 0.972 39 T HN 0.631 nan 8.240 nan 0.000 0.545 40 E N 0.978 121.245 120.200 0.113 0.000 2.465 40 E HA 0.387 4.737 4.350 -0.000 0.000 0.260 40 E C 0.763 177.398 176.600 0.059 0.000 0.980 40 E CA 0.851 57.299 56.400 0.080 0.000 0.927 40 E CB -0.542 29.182 29.700 0.040 0.000 0.934 40 E HN 1.127 nan 8.360 nan 0.000 0.459 41 G N 2.583 111.409 108.800 0.044 0.000 2.373 41 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.634 41 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.634 41 G C -0.945 173.904 174.900 -0.086 0.000 1.267 41 G CA -0.668 44.411 45.100 -0.035 0.000 1.008 41 G HN 0.548 nan 8.290 nan 0.000 0.497 42 L N 1.385 122.516 121.223 -0.154 0.000 2.380 42 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 42 L C 0.213 176.885 176.870 -0.330 0.000 1.138 42 L CA -0.438 54.324 54.840 -0.131 0.000 0.832 42 L CB 0.734 42.753 42.059 -0.066 0.000 1.124 42 L HN 0.529 nan 8.230 nan 0.000 0.454 43 H N 1.821 120.909 119.070 0.031 0.000 2.689 43 H HA 0.217 4.773 4.556 0.000 0.000 0.346 43 H C 0.045 175.421 175.328 0.080 0.000 1.037 43 H CA -0.664 55.420 56.048 0.060 0.000 1.234 43 H CB 1.996 31.790 29.762 0.054 0.000 1.572 43 H HN 0.758 nan 8.280 nan 0.000 0.524 44 G N 1.658 110.567 108.800 0.181 0.000 2.414 44 G HA2 0.143 4.103 3.960 -0.000 0.000 0.236 44 G HA3 0.143 4.103 3.960 -0.000 0.000 0.236 44 G C -0.886 174.046 174.900 0.053 0.000 1.293 44 G CA 0.132 45.239 45.100 0.011 0.000 0.869 44 G HN 0.410 nan 8.290 nan 0.000 0.556 45 F N 2.736 122.461 119.950 -0.374 0.000 2.771 45 F HA 0.440 4.967 4.527 0.000 0.000 0.365 45 F C -0.292 175.474 175.800 -0.057 0.000 1.169 45 F CA -0.928 57.003 58.000 -0.115 0.000 1.093 45 F CB 0.876 39.880 39.000 0.007 0.000 1.363 45 F HN 0.606 nan 8.300 nan 0.000 0.496 46 H N 2.793 121.885 119.070 0.036 0.000 2.768 46 H HA 0.669 5.225 4.556 -0.000 0.000 0.371 46 H C -1.114 174.166 175.328 -0.080 0.000 1.151 46 H CA -1.513 54.517 56.048 -0.030 0.000 1.165 46 H CB 2.360 32.054 29.762 -0.113 0.000 1.722 46 H HN 0.166 nan 8.280 nan 0.000 0.543 47 V N 3.246 123.186 119.914 0.042 0.000 2.406 47 V HA 0.113 4.233 4.120 -0.000 0.000 0.272 47 V C 0.193 176.257 176.094 -0.051 0.000 1.043 47 V CA -0.447 61.862 62.300 0.017 0.000 0.915 47 V CB 0.363 32.203 31.823 0.030 0.000 0.988 47 V HN 0.731 nan 8.190 nan 0.000 0.466 48 H N 2.610 121.644 119.070 -0.060 0.000 2.525 48 H HA 0.275 4.831 4.556 -0.000 0.000 0.340 48 H C 0.788 176.050 175.328 -0.111 0.000 1.168 48 H CA -0.479 55.534 56.048 -0.058 0.000 1.247 48 H CB 2.415 32.153 29.762 -0.040 0.000 1.568 48 H HN 0.739 nan 8.280 nan 0.000 0.536 49 E N 1.552 121.721 120.200 -0.052 0.000 2.106 49 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 49 E C -0.504 175.751 176.600 -0.575 0.000 0.984 49 E CA 1.057 57.226 56.400 -0.385 0.000 0.806 49 E CB 0.349 29.627 29.700 -0.702 0.000 0.750 49 E HN 0.233 nan 8.360 nan 0.000 0.458 50 F N -0.712 119.260 119.950 0.036 0.000 2.561 50 F HA 0.490 5.017 4.527 -0.001 0.000 0.321 50 F C 0.748 176.534 175.800 -0.023 0.000 1.065 50 F CA -0.752 57.246 58.000 -0.002 0.000 0.934 50 F CB 1.504 40.513 39.000 0.016 0.000 1.215 50 F HN -0.168 nan 8.300 nan 0.000 0.471 51 G N 0.325 109.229 108.800 0.173 0.000 2.503 51 G HA2 0.286 4.246 3.960 -0.000 0.000 0.257 51 G HA3 0.286 4.246 3.960 -0.000 0.000 0.257 51 G C -0.826 174.112 174.900 0.063 0.000 1.214 51 G CA -0.629 44.512 45.100 0.069 0.000 0.839 51 G HN 0.518 nan 8.290 nan 0.000 0.559 52 D N -0.592 119.820 120.400 0.021 0.000 2.525 52 D HA -0.039 4.601 4.640 -0.000 0.000 0.235 52 D C 1.329 177.625 176.300 -0.007 0.000 1.137 52 D CA 0.467 54.469 54.000 0.004 0.000 0.868 52 D CB 0.653 41.446 40.800 -0.012 0.000 1.180 52 D HN 0.667 nan 8.370 nan 0.000 0.465 53 N N -0.334 118.354 118.700 -0.020 0.000 2.238 53 N HA 0.017 4.757 4.740 -0.000 0.000 0.222 53 N C -0.220 175.273 175.510 -0.029 0.000 1.133 53 N CA -0.500 52.529 53.050 -0.034 0.000 0.854 53 N CB 0.763 39.214 38.487 -0.060 0.000 1.041 53 N HN 0.164 nan 8.380 nan 0.000 0.510 54 T N -0.254 114.287 114.554 -0.022 0.000 2.894 54 T HA 0.573 4.923 4.350 -0.000 0.000 0.309 54 T C -1.500 173.190 174.700 -0.018 0.000 1.208 54 T CA -0.562 61.526 62.100 -0.020 0.000 1.016 54 T CB 1.647 70.503 68.868 -0.019 0.000 1.192 54 T HN 0.229 nan 8.240 nan 0.000 0.491 55 A N 1.266 124.076 122.820 -0.017 0.000 2.362 55 A HA 0.597 4.917 4.320 -0.000 0.000 0.276 55 A C 1.370 178.945 177.584 -0.016 0.000 1.153 55 A CA 0.446 52.474 52.037 -0.016 0.000 0.813 55 A CB -0.715 18.277 19.000 -0.014 0.000 1.081 55 A HN 2.103 nan 8.150 nan 0.000 0.507 56 G N 1.136 109.926 108.800 -0.018 0.000 2.221 56 G HA2 0.160 4.120 3.960 -0.000 0.000 0.265 56 G HA3 0.160 4.120 3.960 -0.000 0.000 0.265 56 G C 0.535 175.424 174.900 -0.019 0.000 1.041 56 G CA 0.403 45.492 45.100 -0.018 0.000 0.807 56 G HN 2.159 nan 8.290 nan 0.000 0.502 57 A N -0.126 122.681 122.820 -0.021 0.000 2.540 57 A HA 0.602 4.922 4.320 -0.000 0.000 0.239 57 A C 1.604 179.171 177.584 -0.028 0.000 1.061 57 A CA 1.539 53.563 52.037 -0.022 0.000 0.758 57 A CB 0.264 19.251 19.000 -0.023 0.000 0.991 57 A HN 1.669 nan 8.150 nan 0.000 0.502 58 T N -0.757 113.784 114.554 -0.021 0.000 3.022 58 T HA 0.203 4.553 4.350 -0.000 0.000 0.250 58 T C 0.621 175.305 174.700 -0.026 0.000 1.060 58 T CA 0.600 62.686 62.100 -0.023 0.000 1.013 58 T CB -0.016 68.846 68.868 -0.010 0.000 0.982 58 T HN 0.402 nan 8.240 nan 0.000 0.508 59 S N 1.880 117.569 115.700 -0.020 0.000 2.480 59 S HA 0.731 5.201 4.470 -0.000 0.000 0.286 59 S C 0.032 174.600 174.600 -0.053 0.000 1.180 59 S CA -0.808 57.385 58.200 -0.011 0.000 1.075 59 S CB 1.174 64.385 63.200 0.018 0.000 0.996 59 S HN 0.690 nan 8.310 nan 0.000 0.487 60 A N 3.067 125.826 122.820 -0.102 0.000 2.309 60 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 60 A C 0.919 178.468 177.584 -0.059 0.000 1.206 60 A CA -0.416 51.458 52.037 -0.272 0.000 0.850 60 A CB -0.072 18.536 19.000 -0.653 0.000 1.118 60 A HN 0.866 nan 8.150 nan 0.000 0.523 61 G N 2.273 111.110 108.800 0.062 0.000 2.514 61 G HA2 0.466 4.426 3.960 -0.000 0.000 0.245 61 G HA3 0.466 4.426 3.960 -0.000 0.000 0.245 61 G C -2.431 172.700 174.900 0.385 0.000 1.488 61 G CA -1.045 44.194 45.100 0.231 0.000 1.063 61 G HN 0.544 nan 8.290 nan 0.000 0.557 62 P HA 0.049 nan 4.420 nan 0.000 0.268 62 P C 0.002 177.433 177.300 0.218 0.000 1.208 62 P CA 0.247 63.498 63.100 0.252 0.000 0.777 62 P CB 0.197 31.997 31.700 0.166 0.000 0.875 63 H N 0.694 119.722 119.070 -0.070 0.000 2.790 63 H HA 0.018 4.574 4.556 0.000 0.000 0.358 63 H C -0.076 175.153 175.328 -0.165 0.000 1.103 63 H CA -0.087 55.812 56.048 -0.248 0.000 1.426 63 H CB 0.292 29.927 29.762 -0.211 0.000 1.424 63 H HN 0.334 nan 8.280 nan 0.000 0.599 64 F N 3.901 123.731 119.950 -0.200 0.000 2.468 64 F HA 0.043 4.570 4.527 0.000 0.000 0.356 64 F C 0.091 175.789 175.800 -0.170 0.000 1.167 64 F CA -0.658 57.227 58.000 -0.193 0.000 1.135 64 F CB -0.308 38.597 39.000 -0.159 0.000 1.197 64 F HN 0.391 nan 8.300 nan 0.000 0.569 65 N N 8.017 126.394 118.700 -0.539 0.000 2.733 65 N HA 0.318 5.058 4.740 -0.000 0.000 0.271 65 N C -2.097 173.094 175.510 -0.532 0.000 1.720 65 N CA -1.732 50.981 53.050 -0.562 0.000 0.803 65 N CB 0.692 38.778 38.487 -0.669 0.000 1.208 65 N HN 0.227 nan 8.380 nan 0.000 0.498 66 P HA -0.030 nan 4.420 nan 0.000 0.223 66 P C 0.885 177.936 177.300 -0.415 0.000 1.151 66 P CA 0.749 63.511 63.100 -0.563 0.000 0.787 66 P CB 0.565 31.754 31.700 -0.851 0.000 0.788 67 L N -1.028 119.953 121.223 -0.404 0.000 2.592 67 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 67 L C 0.415 177.191 176.870 -0.158 0.000 1.127 67 L CA 0.016 54.709 54.840 -0.244 0.000 0.884 67 L CB -0.692 41.237 42.059 -0.217 0.000 1.065 67 L HN -0.149 nan 8.230 nan 0.000 0.457 68 S N 0.583 116.177 115.700 -0.176 0.000 3.783 68 S HA -0.126 4.344 4.470 -0.000 0.000 0.360 68 S C 0.403 174.961 174.600 -0.069 0.000 1.006 68 S CA 0.411 58.537 58.200 -0.123 0.000 1.115 68 S CB -1.230 61.916 63.200 -0.089 0.000 0.893 68 S HN 0.397 nan 8.310 nan 0.000 0.475 69 R N 1.044 121.522 120.500 -0.037 0.000 2.541 69 R HA 0.551 4.891 4.340 -0.000 0.000 0.254 69 R C 0.640 177.005 176.300 0.107 0.000 1.130 69 R CA -0.672 55.441 56.100 0.021 0.000 1.152 69 R CB 0.263 30.573 30.300 0.015 0.000 1.222 69 R HN 0.111 nan 8.270 nan 0.000 0.579 70 K N 0.879 121.313 120.400 0.057 0.000 2.098 70 K HA 0.151 4.471 4.320 -0.000 0.000 0.257 70 K C 0.016 176.565 176.600 -0.085 0.000 0.999 70 K CA -0.618 55.701 56.287 0.053 0.000 0.924 70 K CB 0.465 32.962 32.500 -0.005 0.000 1.028 70 K HN 0.522 nan 8.250 nan 0.000 0.466 71 H N -0.622 118.263 119.070 -0.308 0.000 2.815 71 H HA 0.343 4.899 4.556 -0.000 0.000 0.350 71 H C 0.202 175.318 175.328 -0.353 0.000 1.080 71 H CA 1.136 56.773 56.048 -0.686 0.000 1.433 71 H CB 0.503 29.914 29.762 -0.585 0.000 1.432 71 H HN 0.706 nan 8.280 nan 0.000 0.592 72 G N 1.813 110.009 108.800 -1.007 0.000 2.782 72 G HA2 0.492 4.452 3.960 -0.000 0.000 0.304 72 G HA3 0.492 4.452 3.960 -0.000 0.000 0.304 72 G C -0.417 174.120 174.900 -0.604 0.000 1.315 72 G CA -0.519 44.212 45.100 -0.615 0.000 0.791 72 G HN 0.894 nan 8.290 nan 0.000 0.519 73 G N -0.775 107.858 108.800 -0.277 0.000 2.528 73 G HA2 0.559 4.519 3.960 -0.000 0.000 0.289 73 G HA3 0.559 4.519 3.960 -0.000 0.000 0.289 73 G C -0.952 173.894 174.900 -0.091 0.000 1.192 73 G CA -0.876 44.141 45.100 -0.138 0.000 0.921 73 G HN 0.340 nan 8.290 nan 0.000 0.512 74 P HA -0.080 nan 4.420 nan 0.000 0.219 74 P C 1.138 178.441 177.300 0.005 0.000 1.146 74 P CA 1.206 64.318 63.100 0.020 0.000 0.808 74 P CB 0.307 32.050 31.700 0.070 0.000 0.779 75 K N -0.860 119.538 120.400 -0.004 0.000 2.418 75 K HA 0.027 4.347 4.320 -0.000 0.000 0.195 75 K C 0.278 176.865 176.600 -0.022 0.000 1.035 75 K CA 0.183 56.467 56.287 -0.006 0.000 1.003 75 K CB -0.122 32.376 32.500 -0.003 0.000 0.793 75 K HN 0.208 nan 8.250 nan 0.000 0.494 76 D N 1.148 121.522 120.400 -0.044 0.000 2.304 76 D HA -0.031 4.609 4.640 -0.000 0.000 0.247 76 D C 0.946 177.216 176.300 -0.050 0.000 1.089 76 D CA 0.024 53.991 54.000 -0.056 0.000 0.910 76 D CB 1.300 42.046 40.800 -0.090 0.000 1.199 76 D HN -0.045 nan 8.370 nan 0.000 0.426 77 E N 0.995 121.169 120.200 -0.042 0.000 2.112 77 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 77 E C -0.103 176.469 176.600 -0.048 0.000 0.979 77 E CA 0.555 56.933 56.400 -0.036 0.000 0.814 77 E CB 0.299 29.983 29.700 -0.027 0.000 0.762 77 E HN 0.356 nan 8.360 nan 0.000 0.460 78 E N 1.208 121.373 120.200 -0.059 0.000 1.932 78 E HA 0.090 4.440 4.350 -0.000 0.000 0.275 78 E C -0.691 175.839 176.600 -0.116 0.000 1.159 78 E CA -0.128 56.229 56.400 -0.070 0.000 0.905 78 E CB -0.073 29.589 29.700 -0.063 0.000 1.059 78 E HN 0.159 nan 8.360 nan 0.000 0.400 79 R N 1.916 122.351 120.500 -0.109 0.000 2.716 79 R HA 0.412 4.752 4.340 -0.000 0.000 0.271 79 R C -0.810 175.455 176.300 -0.059 0.000 1.028 79 R CA -0.937 55.055 56.100 -0.179 0.000 0.883 79 R CB 0.672 30.872 30.300 -0.167 0.000 1.250 79 R HN 0.367 nan 8.270 nan 0.000 0.465 80 H N -0.184 118.821 119.070 -0.108 0.000 2.607 80 H HA 0.101 4.658 4.556 0.000 0.000 0.367 80 H C 1.058 176.322 175.328 -0.106 0.000 1.181 80 H CA -0.742 55.238 56.048 -0.113 0.000 1.402 80 H CB 1.437 31.167 29.762 -0.053 0.000 1.474 80 H HN 0.242 nan 8.280 nan 0.000 0.596 81 V N 1.895 121.779 119.914 -0.050 0.000 2.392 81 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 81 V C 2.214 178.367 176.094 0.099 0.000 1.059 81 V CA 2.341 64.610 62.300 -0.052 0.000 1.051 81 V CB -0.663 31.008 31.823 -0.254 0.000 0.658 81 V HN 1.057 nan 8.190 nan 0.000 0.455 82 G N -0.856 108.034 108.800 0.151 0.000 3.181 82 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.219 82 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.219 82 G C 0.105 175.116 174.900 0.186 0.000 1.182 82 G CA -0.153 45.061 45.100 0.191 0.000 0.791 82 G HN 0.417 nan 8.290 nan 0.000 0.537 83 D N 1.087 121.584 120.400 0.162 0.000 2.508 83 D HA 0.166 4.806 4.640 -0.000 0.000 0.224 83 D C 1.159 177.579 176.300 0.200 0.000 1.171 83 D CA -0.000 54.090 54.000 0.150 0.000 1.006 83 D CB 0.815 41.562 40.800 -0.087 0.000 1.073 83 D HN 0.179 nan 8.370 nan 0.000 0.513 84 L N 0.806 122.221 121.223 0.320 0.000 2.685 84 L HA 0.228 4.568 4.340 -0.000 0.000 0.233 84 L C 1.636 178.710 176.870 0.340 0.000 1.173 84 L CA -0.337 54.684 54.840 0.302 0.000 0.961 84 L CB -0.379 41.870 42.059 0.316 0.000 1.217 84 L HN 0.437 nan 8.230 nan 0.000 0.478 85 G N 1.097 110.096 108.800 0.331 0.000 2.536 85 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 85 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 85 G C -0.090 174.953 174.900 0.238 0.000 1.152 85 G CA -0.239 45.015 45.100 0.256 0.000 0.970 85 G HN 0.353 nan 8.290 nan 0.000 0.549 86 N N 0.140 118.935 118.700 0.159 0.000 2.240 86 N HA 0.598 5.338 4.740 -0.000 0.000 0.302 86 N C -0.003 175.520 175.510 0.023 0.000 1.106 86 N CA 0.255 53.369 53.050 0.106 0.000 0.778 86 N CB 2.305 40.832 38.487 0.067 0.000 1.431 86 N HN 1.221 nan 8.380 nan 0.000 0.479 87 V N -1.155 118.738 119.914 -0.034 0.000 2.834 87 V HA 0.725 4.845 4.120 -0.000 0.000 0.313 87 V C 0.106 176.193 176.094 -0.012 0.000 1.060 87 V CA -0.361 61.857 62.300 -0.138 0.000 0.989 87 V CB 1.610 33.219 31.823 -0.358 0.000 1.041 87 V HN 0.550 nan 8.190 nan 0.000 0.459 88 T N 3.139 117.679 114.554 -0.024 0.000 2.786 88 T HA 0.750 5.100 4.350 -0.000 0.000 0.283 88 T C -0.004 174.712 174.700 0.028 0.000 0.992 88 T CA 0.093 62.204 62.100 0.019 0.000 0.954 88 T CB 1.197 70.063 68.868 -0.003 0.000 0.934 88 T HN 1.313 nan 8.240 nan 0.000 0.440 89 A N 3.541 126.413 122.820 0.087 0.000 2.301 89 A HA 0.621 4.941 4.320 -0.000 0.000 0.298 89 A C 0.418 178.027 177.584 0.042 0.000 1.185 89 A CA -0.878 51.197 52.037 0.063 0.000 0.830 89 A CB 0.253 19.319 19.000 0.110 0.000 1.112 89 A HN 0.870 nan 8.150 nan 0.000 0.508 90 D N 1.556 121.968 120.400 0.019 0.000 2.356 90 D HA 0.033 4.673 4.640 -0.000 0.000 0.258 90 D C 1.135 177.446 176.300 0.019 0.000 1.279 90 D CA 0.029 54.038 54.000 0.014 0.000 1.016 90 D CB 0.368 41.171 40.800 0.005 0.000 1.107 90 D HN 0.557 nan 8.370 nan 0.000 0.544 91 K N -1.032 119.376 120.400 0.013 0.000 2.283 91 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 91 K C 0.303 176.910 176.600 0.012 0.000 1.048 91 K CA 1.091 57.386 56.287 0.014 0.000 0.948 91 K CB -0.194 32.312 32.500 0.009 0.000 0.742 91 K HN 0.196 nan 8.250 nan 0.000 0.458 92 D N 0.758 121.163 120.400 0.008 0.000 2.349 92 D HA 0.041 4.681 4.640 -0.000 0.000 0.224 92 D C 0.959 177.261 176.300 0.002 0.000 1.029 92 D CA 1.011 55.013 54.000 0.004 0.000 0.879 92 D CB 0.470 41.270 40.800 0.000 0.000 0.906 92 D HN 0.550 nan 8.370 nan 0.000 0.528 93 G N 0.300 109.105 108.800 0.008 0.000 2.143 93 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 93 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 93 G C 0.200 175.091 174.900 -0.015 0.000 0.991 93 G CA 0.191 45.294 45.100 0.004 0.000 0.689 93 G HN 0.295 nan 8.290 nan 0.000 0.522 94 V N 0.531 120.437 119.914 -0.012 0.000 2.398 94 V HA 0.778 4.898 4.120 -0.000 0.000 0.286 94 V C 0.550 176.629 176.094 -0.025 0.000 1.026 94 V CA -0.194 62.091 62.300 -0.024 0.000 0.868 94 V CB 1.705 33.517 31.823 -0.018 0.000 0.982 94 V HN 1.135 nan 8.190 nan 0.000 0.443 95 A N 3.283 126.076 122.820 -0.045 0.000 2.273 95 A HA 0.530 4.850 4.320 -0.000 0.000 0.320 95 A C -0.266 177.275 177.584 -0.072 0.000 1.358 95 A CA -0.495 51.506 52.037 -0.059 0.000 0.910 95 A CB 0.254 19.203 19.000 -0.085 0.000 1.159 95 A HN 0.920 nan 8.150 nan 0.000 0.526 96 D N 2.765 123.134 120.400 -0.052 0.000 2.338 96 D HA 0.339 4.979 4.640 -0.000 0.000 0.255 96 D C -0.293 175.969 176.300 -0.064 0.000 1.237 96 D CA 0.145 54.121 54.000 -0.040 0.000 0.883 96 D CB 0.683 41.474 40.800 -0.015 0.000 1.087 96 D HN 0.210 nan 8.370 nan 0.000 0.485 97 V N 3.559 123.424 119.914 -0.082 0.000 2.432 97 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 97 V C 0.276 176.371 176.094 0.002 0.000 1.043 97 V CA -0.443 61.782 62.300 -0.124 0.000 0.925 97 V CB 1.299 32.972 31.823 -0.250 0.000 0.985 97 V HN 0.611 nan 8.190 nan 0.000 0.466 98 S N 5.768 121.469 115.700 0.002 0.000 2.385 98 S HA 0.591 5.061 4.470 -0.000 0.000 0.191 98 S C -0.853 173.772 174.600 0.041 0.000 1.196 98 S CA -0.393 57.842 58.200 0.057 0.000 1.178 98 S CB -0.019 63.200 63.200 0.032 0.000 1.258 98 S HN 0.557 nan 8.310 nan 0.000 0.430 99 I N 2.314 122.928 120.570 0.073 0.000 2.693 99 I HA 0.574 4.744 4.170 -0.000 0.000 0.303 99 I C -0.074 176.102 176.117 0.098 0.000 1.025 99 I CA -0.722 60.627 61.300 0.082 0.000 1.086 99 I CB 2.147 40.218 38.000 0.119 0.000 1.268 99 I HN 0.451 nan 8.210 nan 0.000 0.440 100 E N 3.116 123.369 120.200 0.088 0.000 2.256 100 E HA 0.424 4.774 4.350 -0.000 0.000 0.268 100 E C -1.949 174.710 176.600 0.098 0.000 0.877 100 E CA -0.557 55.898 56.400 0.092 0.000 0.757 100 E CB 2.375 32.110 29.700 0.060 0.000 1.183 100 E HN 0.579 nan 8.360 nan 0.000 0.418 101 D N 1.216 121.686 120.400 0.115 0.000 2.934 101 D HA 0.303 4.943 4.640 -0.000 0.000 0.230 101 D C -0.735 175.626 176.300 0.103 0.000 1.204 101 D CA -0.368 53.699 54.000 0.112 0.000 0.873 101 D CB 1.967 42.854 40.800 0.145 0.000 1.645 101 D HN 0.200 nan 8.370 nan 0.000 0.502 102 S N 1.223 116.971 115.700 0.080 0.000 2.578 102 S HA 0.117 4.587 4.470 -0.000 0.000 0.231 102 S C 1.159 175.799 174.600 0.066 0.000 0.994 102 S CA -0.256 57.985 58.200 0.069 0.000 0.956 102 S CB 0.637 63.868 63.200 0.051 0.000 0.870 102 S HN 0.387 nan 8.310 nan 0.000 0.494 103 V N 1.928 121.885 119.914 0.073 0.000 2.581 103 V HA 0.241 4.361 4.120 -0.000 0.000 0.240 103 V C 0.982 177.129 176.094 0.089 0.000 1.054 103 V CA 0.346 62.684 62.300 0.063 0.000 1.076 103 V CB -0.283 31.567 31.823 0.045 0.000 0.748 103 V HN 0.573 nan 8.190 nan 0.000 0.474 104 I N -0.853 119.788 120.570 0.119 0.000 2.696 104 I HA 0.461 4.631 4.170 -0.000 0.000 0.284 104 I C 0.060 176.256 176.117 0.132 0.000 1.129 104 I CA 0.652 62.041 61.300 0.148 0.000 1.410 104 I CB 0.854 38.959 38.000 0.175 0.000 1.399 104 I HN 0.085 nan 8.210 nan 0.000 0.579 105 S N 4.043 119.819 115.700 0.127 0.000 2.570 105 S HA 0.560 5.030 4.470 -0.000 0.000 0.286 105 S C 0.311 174.943 174.600 0.054 0.000 1.099 105 S CA -0.918 57.339 58.200 0.096 0.000 0.913 105 S CB 1.767 65.023 63.200 0.092 0.000 1.085 105 S HN 0.734 nan 8.310 nan 0.000 0.480 106 L N 2.266 123.512 121.223 0.039 0.000 2.592 106 L HA 0.258 4.598 4.340 -0.000 0.000 0.227 106 L C 0.469 177.335 176.870 -0.005 0.000 1.127 106 L CA 0.078 54.914 54.840 -0.007 0.000 0.884 106 L CB -0.131 41.937 42.059 0.016 0.000 1.065 106 L HN 0.644 nan 8.230 nan 0.000 0.457 107 S N -1.588 114.122 115.700 0.017 0.000 2.697 107 S HA 0.872 5.342 4.470 -0.000 0.000 0.289 107 S C -0.044 174.566 174.600 0.017 0.000 1.149 107 S CA -0.227 57.980 58.200 0.011 0.000 0.850 107 S CB 2.424 65.632 63.200 0.014 0.000 1.151 107 S HN 0.260 nan 8.310 nan 0.000 0.491 108 G N 0.838 109.638 108.800 -0.001 0.000 2.660 108 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.247 108 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.247 108 G C -0.325 174.547 174.900 -0.046 0.000 1.328 108 G CA 0.234 45.323 45.100 -0.019 0.000 0.884 108 G HN 0.676 nan 8.290 nan 0.000 0.531 109 D N -0.263 120.060 120.400 -0.128 0.000 2.178 109 D HA 0.009 4.649 4.640 -0.000 0.000 0.201 109 D C 1.608 177.798 176.300 -0.183 0.000 0.980 109 D CA 1.611 55.476 54.000 -0.225 0.000 0.842 109 D CB -0.134 40.412 40.800 -0.423 0.000 0.948 109 D HN 0.613 nan 8.370 nan 0.000 0.472 110 H N -0.631 118.500 119.070 0.102 0.000 2.503 110 H HA 0.538 5.095 4.556 0.001 0.000 0.296 110 H C 0.091 175.557 175.328 0.231 0.000 1.097 110 H CA -0.605 55.576 56.048 0.222 0.000 1.055 110 H CB 0.416 30.262 29.762 0.140 0.000 1.580 110 H HN -0.025 nan 8.280 nan 0.000 0.546 111 A N 1.406 124.320 122.820 0.157 0.000 2.531 111 A HA 0.062 4.382 4.320 -0.000 0.000 0.236 111 A C 1.463 178.996 177.584 -0.086 0.000 1.062 111 A CA -0.145 51.917 52.037 0.041 0.000 0.760 111 A CB -0.199 18.791 19.000 -0.018 0.000 0.995 111 A HN 0.745 nan 8.150 nan 0.000 0.501 112 I N 0.585 121.065 120.570 -0.150 0.000 3.419 112 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 112 I C 0.340 176.243 176.117 -0.356 0.000 1.268 112 I CA -0.076 61.015 61.300 -0.348 0.000 1.414 112 I CB -0.233 37.603 38.000 -0.273 0.000 1.074 112 I HN 0.450 nan 8.210 nan 0.000 0.457 113 I N 3.665 124.077 120.570 -0.264 0.000 2.741 113 I HA 0.047 4.217 4.170 -0.000 0.000 0.288 113 I C 1.479 177.476 176.117 -0.200 0.000 1.192 113 I CA 1.522 62.686 61.300 -0.227 0.000 1.426 113 I CB 0.344 38.253 38.000 -0.151 0.000 1.367 113 I HN 0.600 nan 8.210 nan 0.000 0.563 114 G N 5.020 113.710 108.800 -0.183 0.000 2.175 114 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 114 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 114 G C 0.446 175.244 174.900 -0.170 0.000 0.982 114 G CA -0.462 44.553 45.100 -0.142 0.000 0.641 114 G HN 0.504 nan 8.290 nan 0.000 0.527 115 R N 0.091 120.436 120.500 -0.258 0.000 2.606 115 R HA 0.696 5.036 4.340 -0.000 0.000 0.249 115 R C -0.302 175.889 176.300 -0.181 0.000 1.127 115 R CA -0.185 55.745 56.100 -0.283 0.000 1.133 115 R CB -0.046 29.951 30.300 -0.505 0.000 1.243 115 R HN 0.132 nan 8.270 nan 0.000 0.558 116 T N 1.704 116.187 114.554 -0.119 0.000 2.758 116 T HA 0.304 4.654 4.350 -0.000 0.000 0.285 116 T C -0.381 174.297 174.700 -0.036 0.000 0.981 116 T CA -0.566 61.497 62.100 -0.061 0.000 0.965 116 T CB 0.944 69.797 68.868 -0.025 0.000 0.927 116 T HN 0.169 nan 8.240 nan 0.000 0.448 117 L N 5.495 126.688 121.223 -0.050 0.000 2.305 117 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 117 L C -0.893 175.936 176.870 -0.068 0.000 1.085 117 L CA -0.023 54.781 54.840 -0.060 0.000 0.813 117 L CB 0.705 42.753 42.059 -0.018 0.000 1.157 117 L HN 0.423 nan 8.230 nan 0.000 0.436 118 V N 5.700 125.570 119.914 -0.074 0.000 2.638 118 V HA 0.430 4.550 4.120 -0.000 0.000 0.306 118 V C -0.615 175.425 176.094 -0.088 0.000 1.052 118 V CA -0.810 61.409 62.300 -0.135 0.000 0.885 118 V CB 1.957 33.609 31.823 -0.286 0.000 0.999 118 V HN 0.529 nan 8.190 nan 0.000 0.424 119 V N 5.095 124.970 119.914 -0.065 0.000 2.427 119 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 119 V C -0.316 175.733 176.094 -0.075 0.000 1.034 119 V CA -0.131 62.210 62.300 0.069 0.000 0.893 119 V CB 1.156 33.047 31.823 0.114 0.000 0.982 119 V HN 0.890 nan 8.190 nan 0.000 0.452 120 H N 3.735 122.867 119.070 0.104 0.000 2.544 120 H HA 0.289 4.845 4.556 -0.000 0.000 0.342 120 H C 0.679 176.126 175.328 0.200 0.000 1.185 120 H CA -0.106 56.014 56.048 0.120 0.000 1.264 120 H CB 2.001 31.837 29.762 0.124 0.000 1.607 120 H HN 0.822 nan 8.280 nan 0.000 0.550 121 E N 1.218 121.595 120.200 0.295 0.000 2.097 121 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 121 E C -0.281 176.483 176.600 0.274 0.000 1.000 121 E CA 1.459 58.007 56.400 0.248 0.000 0.804 121 E CB 0.312 30.113 29.700 0.167 0.000 0.740 121 E HN 0.535 nan 8.360 nan 0.000 0.454 122 K N -1.728 118.787 120.400 0.191 0.000 2.430 122 K HA 0.649 4.969 4.320 -0.000 0.000 0.268 122 K C -1.012 175.597 176.600 0.015 0.000 1.043 122 K CA -0.602 55.701 56.287 0.028 0.000 0.899 122 K CB 1.100 33.611 32.500 0.018 0.000 1.472 122 K HN -0.021 nan 8.250 nan 0.000 0.451 123 A N 1.102 123.886 122.820 -0.060 0.000 2.531 123 A HA 0.025 4.345 4.320 -0.000 0.000 0.236 123 A C -0.244 177.368 177.584 0.048 0.000 1.062 123 A CA 0.190 52.217 52.037 -0.017 0.000 0.760 123 A CB -0.171 18.807 19.000 -0.037 0.000 0.995 123 A HN 0.691 nan 8.150 nan 0.000 0.501 124 D N 1.197 121.655 120.400 0.096 0.000 2.383 124 D HA 0.123 4.763 4.640 -0.000 0.000 0.252 124 D C 0.526 176.905 176.300 0.131 0.000 1.166 124 D CA -0.032 54.071 54.000 0.172 0.000 0.879 124 D CB 0.932 41.923 40.800 0.317 0.000 1.164 124 D HN 0.539 nan 8.370 nan 0.000 0.462 125 D N 3.728 124.197 120.400 0.114 0.000 2.349 125 D HA -0.063 4.577 4.640 -0.000 0.000 0.224 125 D C 1.173 177.524 176.300 0.085 0.000 1.029 125 D CA -0.045 54.002 54.000 0.077 0.000 0.879 125 D CB -0.492 40.336 40.800 0.047 0.000 0.906 125 D HN 0.556 nan 8.370 nan 0.000 0.528 126 L N -1.378 119.933 121.223 0.146 0.000 4.089 126 L HA -0.224 4.116 4.340 -0.000 0.000 0.408 126 L C 1.359 178.216 176.870 -0.021 0.000 1.184 126 L CA 0.169 55.029 54.840 0.034 0.000 0.947 126 L CB -2.178 39.879 42.059 -0.003 0.000 2.066 126 L HN 0.429 nan 8.230 nan 0.000 0.851 127 G N -1.065 107.801 108.800 0.110 0.000 2.179 127 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 127 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 127 G C 0.524 175.435 174.900 0.018 0.000 0.977 127 G CA 0.505 45.642 45.100 0.063 0.000 0.641 127 G HN 0.307 nan 8.290 nan 0.000 0.533 128 K N 0.723 121.133 120.400 0.017 0.000 2.814 128 K HA 0.399 4.719 4.320 -0.000 0.000 0.213 128 K C 1.669 178.275 176.600 0.010 0.000 1.113 128 K CA 0.402 56.693 56.287 0.006 0.000 1.145 128 K CB 0.662 33.161 32.500 -0.001 0.000 0.948 128 K HN 0.354 nan 8.250 nan 0.000 0.464 129 G N -0.114 108.694 108.800 0.014 0.000 2.887 129 G HA2 0.133 4.093 3.960 -0.000 0.000 0.211 129 G HA3 0.133 4.093 3.960 -0.000 0.000 0.211 129 G C 0.914 175.817 174.900 0.005 0.000 1.152 129 G CA 0.346 45.453 45.100 0.011 0.000 0.769 129 G HN 0.396 nan 8.290 nan 0.000 0.541 130 G N 0.096 108.898 108.800 0.003 0.000 2.137 130 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.237 130 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.237 130 G C 0.004 174.904 174.900 -0.000 0.000 1.002 130 G CA 0.472 45.572 45.100 0.001 0.000 0.702 130 G HN 1.133 nan 8.290 nan 0.000 0.515 131 N N -1.708 116.992 118.700 -0.002 0.000 2.972 131 N HA 0.516 5.256 4.740 -0.000 0.000 0.262 131 N C 0.577 176.083 175.510 -0.007 0.000 1.478 131 N CA -0.251 52.797 53.050 -0.003 0.000 0.841 131 N CB 0.419 38.905 38.487 -0.002 0.000 1.512 131 N HN 0.058 nan 8.380 nan 0.000 0.548 132 E N -0.450 119.745 120.200 -0.008 0.000 2.072 132 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 132 E C 1.037 177.625 176.600 -0.020 0.000 0.985 132 E CA 1.136 57.530 56.400 -0.011 0.000 0.801 132 E CB -0.005 29.691 29.700 -0.008 0.000 0.750 132 E HN 0.630 nan 8.360 nan 0.000 0.452 133 E N 0.280 120.466 120.200 -0.023 0.000 2.209 133 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 133 E C 1.880 178.439 176.600 -0.067 0.000 0.993 133 E CA 1.200 57.576 56.400 -0.040 0.000 0.819 133 E CB -0.450 29.234 29.700 -0.026 0.000 0.745 133 E HN 0.188 nan 8.360 nan 0.000 0.477 134 S N -0.980 114.696 115.700 -0.040 0.000 2.359 134 S HA -0.176 4.294 4.470 -0.000 0.000 0.224 134 S C 1.896 176.487 174.600 -0.016 0.000 1.035 134 S CA 2.077 60.261 58.200 -0.027 0.000 1.018 134 S CB -0.650 62.551 63.200 0.002 0.000 0.876 134 S HN 0.614 nan 8.310 nan 0.000 0.448 135 T N -1.733 112.814 114.554 -0.013 0.000 3.148 135 T HA 0.261 4.611 4.350 -0.000 0.000 0.253 135 T C 1.312 176.007 174.700 -0.008 0.000 1.134 135 T CA 0.293 62.398 62.100 0.008 0.000 1.051 135 T CB -0.004 68.864 68.868 0.000 0.000 0.959 135 T HN 0.383 nan 8.240 nan 0.000 0.525 136 K N 0.914 121.259 120.400 -0.092 0.000 2.273 136 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 136 K C 2.149 178.502 176.600 -0.412 0.000 1.072 136 K CA 1.146 57.352 56.287 -0.134 0.000 0.953 136 K CB 0.458 32.899 32.500 -0.098 0.000 1.043 136 K HN 0.451 nan 8.250 nan 0.000 0.477 137 T N -3.850 110.388 114.554 -0.527 0.000 3.016 137 T HA 0.227 4.577 4.350 -0.000 0.000 0.271 137 T C 1.242 175.430 174.700 -0.853 0.000 0.968 137 T CA 0.360 62.006 62.100 -0.757 0.000 0.891 137 T CB 1.093 69.810 68.868 -0.252 0.000 1.149 137 T HN 0.290 nan 8.240 nan 0.000 0.524 138 G N 2.807 111.217 108.800 -0.651 0.000 2.155 138 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.257 138 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.257 138 G C 0.397 175.256 174.900 -0.069 0.000 0.983 138 G CA 0.134 45.100 45.100 -0.224 0.000 0.676 138 G HN 0.641 nan 8.290 nan 0.000 0.528 139 N N -2.135 116.513 118.700 -0.088 0.000 2.725 139 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 139 N C 1.451 176.967 175.510 0.011 0.000 1.103 139 N CA 1.451 54.487 53.050 -0.022 0.000 0.707 139 N CB -1.344 37.140 38.487 -0.005 0.000 1.043 139 N HN 1.534 nan 8.380 nan 0.000 0.553 140 A N -0.084 122.737 122.820 0.003 0.000 2.168 140 A HA 0.395 4.715 4.320 -0.000 0.000 0.215 140 A C 1.568 179.217 177.584 0.108 0.000 1.152 140 A CA 1.814 53.871 52.037 0.033 0.000 0.716 140 A CB -0.189 18.784 19.000 -0.046 0.000 0.794 140 A HN 1.225 nan 8.150 nan 0.000 0.465 141 G N -0.620 108.246 108.800 0.111 0.000 2.584 141 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.229 141 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.229 141 G C 0.301 175.367 174.900 0.277 0.000 1.320 141 G CA 0.223 45.418 45.100 0.159 0.000 0.891 141 G HN 1.724 nan 8.290 nan 0.000 0.573 142 S N -0.223 115.596 115.700 0.197 0.000 2.584 142 S HA 0.426 4.896 4.470 -0.000 0.000 0.270 142 S C 0.743 175.419 174.600 0.127 0.000 1.346 142 S CA 0.676 58.970 58.200 0.157 0.000 1.018 142 S CB 1.156 64.405 63.200 0.082 0.000 0.899 142 S HN 1.190 nan 8.310 nan 0.000 0.542 143 R N 1.517 122.007 120.500 -0.016 0.000 2.401 143 R HA 0.248 4.588 4.340 -0.000 0.000 0.299 143 R C 0.256 176.493 176.300 -0.106 0.000 1.064 143 R CA -0.280 55.701 56.100 -0.198 0.000 1.000 143 R CB 0.023 30.189 30.300 -0.224 0.000 0.973 143 R HN 0.879 nan 8.270 nan 0.000 0.438 144 L N 3.069 124.224 121.223 -0.113 0.000 2.286 144 L HA 0.357 4.697 4.340 -0.000 0.000 0.203 144 L C 0.631 177.454 176.870 -0.079 0.000 1.068 144 L CA 0.456 55.255 54.840 -0.068 0.000 0.811 144 L CB 0.194 42.220 42.059 -0.056 0.000 0.989 144 L HN 0.758 nan 8.230 nan 0.000 0.467 145 A N -0.413 122.348 122.820 -0.099 0.000 2.572 145 A HA 0.849 5.169 4.320 -0.000 0.000 0.295 145 A C -1.475 176.053 177.584 -0.093 0.000 1.072 145 A CA -0.008 51.982 52.037 -0.079 0.000 0.691 145 A CB 1.684 20.652 19.000 -0.054 0.000 1.291 145 A HN 0.071 nan 8.150 nan 0.000 0.404 146 A N -0.142 122.633 122.820 -0.076 0.000 2.606 146 A HA 0.966 5.286 4.320 -0.000 0.000 0.293 146 A C -0.317 177.238 177.584 -0.049 0.000 1.082 146 A CA -0.066 51.923 52.037 -0.079 0.000 0.685 146 A CB 1.505 20.436 19.000 -0.115 0.000 1.284 146 A HN 2.510 nan 8.150 nan 0.000 0.408 147 G N -0.473 108.303 108.800 -0.040 0.000 2.742 147 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 147 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 147 G C -1.202 173.676 174.900 -0.036 0.000 1.436 147 G CA -0.429 44.654 45.100 -0.029 0.000 0.928 147 G HN 1.151 nan 8.290 nan 0.000 0.520 148 V N 1.818 121.707 119.914 -0.041 0.000 2.637 148 V HA 0.202 4.322 4.120 -0.000 0.000 0.296 148 V C 0.677 176.727 176.094 -0.074 0.000 1.046 148 V CA -0.121 62.142 62.300 -0.060 0.000 1.066 148 V CB 1.172 32.964 31.823 -0.052 0.000 0.968 148 V HN 0.539 nan 8.190 nan 0.000 0.483 149 I N 4.492 124.984 120.570 -0.130 0.000 2.363 149 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 149 I C 0.979 177.002 176.117 -0.157 0.000 1.075 149 I CA 0.537 61.722 61.300 -0.191 0.000 1.333 149 I CB 0.375 38.136 38.000 -0.399 0.000 1.415 149 I HN 0.742 nan 8.210 nan 0.000 0.502 150 G N 6.458 115.199 108.800 -0.098 0.000 2.489 150 G HA2 0.683 4.643 3.960 -0.000 0.000 0.327 150 G HA3 0.683 4.643 3.960 -0.000 0.000 0.327 150 G C -0.392 174.474 174.900 -0.056 0.000 1.189 150 G CA -0.852 44.206 45.100 -0.070 0.000 0.962 150 G HN 0.459 nan 8.290 nan 0.000 0.486 151 I N 1.107 121.652 120.570 -0.041 0.000 2.556 151 I HA 0.333 4.503 4.170 -0.000 0.000 0.284 151 I C 0.888 177.002 176.117 -0.004 0.000 1.114 151 I CA 0.003 61.290 61.300 -0.022 0.000 1.418 151 I CB 1.149 39.138 38.000 -0.018 0.000 1.394 151 I HN 0.462 nan 8.210 nan 0.000 0.552 152 A N 6.397 129.224 122.820 0.012 0.000 2.325 152 A HA 0.471 4.791 4.320 -0.000 0.000 0.333 152 A C -0.280 177.322 177.584 0.029 0.000 1.155 152 A CA -0.533 51.516 52.037 0.021 0.000 0.814 152 A CB 1.324 20.344 19.000 0.033 0.000 1.206 152 A HN 0.752 nan 8.150 nan 0.000 0.482 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481