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 1f1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.118 176.094 0.041 0.000 1.182 1 V CA 0.000 62.316 62.300 0.026 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 Q N 1.598 121.423 119.800 0.041 0.000 2.377 2 Q HA 0.910 5.251 4.340 0.001 0.000 0.271 2 Q C -0.493 175.550 176.000 0.071 0.000 1.077 2 Q CA -0.517 55.325 55.803 0.065 0.000 0.820 2 Q CB 2.944 31.712 28.738 0.050 0.000 1.347 2 Q HN 1.117 nan 8.270 nan 0.000 0.444 3 A N 1.062 123.963 122.820 0.134 0.000 2.569 3 A HA 0.906 5.227 4.320 0.001 0.000 0.290 3 A C -1.697 176.042 177.584 0.259 0.000 1.136 3 A CA -0.620 51.499 52.037 0.136 0.000 0.710 3 A CB 2.118 21.137 19.000 0.031 0.000 1.303 3 A HN 0.449 nan 8.150 nan 0.000 0.413 4 V N -0.771 119.273 119.914 0.217 0.000 3.048 4 V HA 0.792 4.912 4.120 0.001 0.000 0.303 4 V C -1.039 175.175 176.094 0.199 0.000 1.214 4 V CA 0.231 62.663 62.300 0.220 0.000 0.984 4 V CB 1.936 33.826 31.823 0.112 0.000 1.054 4 V HN 2.173 nan 8.190 nan 0.000 0.430 5 A N 4.995 127.947 122.820 0.220 0.000 2.356 5 A HA 0.838 5.159 4.320 0.001 0.000 0.310 5 A C -1.174 176.479 177.584 0.114 0.000 1.075 5 A CA -0.528 51.608 52.037 0.164 0.000 0.746 5 A CB 1.869 21.001 19.000 0.221 0.000 1.221 5 A HN 1.134 nan 8.150 nan 0.000 0.443 6 V N 4.183 124.143 119.914 0.077 0.000 2.333 6 V HA 0.257 4.378 4.120 0.001 0.000 0.274 6 V C -0.083 176.042 176.094 0.052 0.000 1.028 6 V CA -0.189 62.146 62.300 0.058 0.000 0.851 6 V CB 0.814 32.661 31.823 0.040 0.000 1.000 6 V HN 0.732 nan 8.190 nan 0.000 0.456 7 L N 6.210 127.468 121.223 0.058 0.000 2.313 7 L HA 0.528 4.868 4.340 0.001 0.000 0.282 7 L C 0.203 177.089 176.870 0.026 0.000 1.092 7 L CA -0.036 54.832 54.840 0.046 0.000 0.831 7 L CB 0.353 42.450 42.059 0.063 0.000 1.159 7 L HN 0.575 nan 8.230 nan 0.000 0.442 8 K N 2.033 122.442 120.400 0.014 0.000 2.482 8 K HA 0.884 5.205 4.320 0.001 0.000 0.257 8 K C -0.349 176.250 176.600 -0.002 0.000 0.969 8 K CA -0.847 55.444 56.287 0.007 0.000 0.842 8 K CB 2.787 35.291 32.500 0.007 0.000 1.359 8 K HN 0.733 nan 8.250 nan 0.000 0.441 9 G N 0.017 108.816 108.800 -0.003 0.000 2.428 9 G HA2 0.128 4.089 3.960 0.001 0.000 0.304 9 G HA3 0.128 4.089 3.960 0.001 0.000 0.304 9 G C -1.216 173.682 174.900 -0.003 0.000 1.303 9 G CA -0.502 44.594 45.100 -0.007 0.000 0.825 9 G HN 0.502 nan 8.290 nan 0.000 0.484 10 D N 0.103 120.501 120.400 -0.003 0.000 2.395 10 D HA 0.296 4.937 4.640 0.001 0.000 0.213 10 D C 1.639 177.939 176.300 0.001 0.000 1.110 10 D CA 0.678 54.678 54.000 -0.000 0.000 0.835 10 D CB 1.137 41.937 40.800 0.000 0.000 0.965 10 D HN 0.470 nan 8.370 nan 0.000 0.505 11 A N -0.119 122.701 122.820 0.000 0.000 2.423 11 A HA 0.519 4.840 4.320 0.001 0.000 0.246 11 A C 1.667 179.253 177.584 0.003 0.000 1.278 11 A CA 0.527 52.566 52.037 0.002 0.000 0.903 11 A CB 0.148 19.149 19.000 0.003 0.000 0.997 11 A HN 0.164 nan 8.150 nan 0.000 0.510 12 G N -1.399 107.402 108.800 0.002 0.000 2.176 12 G HA2 -0.213 3.747 3.960 0.001 0.000 0.253 12 G HA3 -0.213 3.747 3.960 0.001 0.000 0.253 12 G C 0.199 175.100 174.900 0.002 0.000 0.979 12 G CA 0.212 45.314 45.100 0.002 0.000 0.641 12 G HN 0.834 nan 8.290 nan 0.000 0.530 13 V N 1.644 121.559 119.914 0.001 0.000 2.481 13 V HA 0.782 4.903 4.120 0.001 0.000 0.286 13 V C 0.530 176.626 176.094 0.003 0.000 1.042 13 V CA 0.331 62.632 62.300 0.000 0.000 0.928 13 V CB 1.465 33.286 31.823 -0.003 0.000 0.986 13 V HN 1.283 nan 8.190 nan 0.000 0.462 14 S N 2.593 118.297 115.700 0.006 0.000 2.588 14 S HA 0.988 5.458 4.470 0.001 0.000 0.269 14 S C -0.474 174.138 174.600 0.019 0.000 1.157 14 S CA -0.092 58.115 58.200 0.012 0.000 0.824 14 S CB 2.118 65.324 63.200 0.010 0.000 1.126 14 S HN 1.542 nan 8.310 nan 0.000 0.464 15 G N -0.483 108.335 108.800 0.030 0.000 2.340 15 G HA2 0.541 4.501 3.960 0.001 0.000 0.299 15 G HA3 0.541 4.501 3.960 0.001 0.000 0.299 15 G C -2.175 172.755 174.900 0.051 0.000 1.291 15 G CA -0.084 45.039 45.100 0.038 0.000 0.841 15 G HN 1.475 nan 8.290 nan 0.000 0.500 16 V N -0.295 119.654 119.914 0.059 0.000 2.733 16 V HA 0.657 4.778 4.120 0.001 0.000 0.306 16 V C -0.603 175.537 176.094 0.075 0.000 1.084 16 V CA -0.657 61.679 62.300 0.060 0.000 0.905 16 V CB 1.753 33.595 31.823 0.032 0.000 1.010 16 V HN 0.784 nan 8.190 nan 0.000 0.424 17 V N 4.638 124.602 119.914 0.083 0.000 2.444 17 V HA 0.530 4.651 4.120 0.001 0.000 0.294 17 V C -0.194 175.834 176.094 -0.110 0.000 1.022 17 V CA -0.875 61.438 62.300 0.023 0.000 0.850 17 V CB 1.828 33.712 31.823 0.102 0.000 0.992 17 V HN 0.824 nan 8.190 nan 0.000 0.426 18 K N 3.993 124.250 120.400 -0.238 0.000 2.203 18 K HA 0.760 5.081 4.320 0.001 0.000 0.251 18 K C -1.551 174.793 176.600 -0.426 0.000 0.944 18 K CA -0.451 55.726 56.287 -0.184 0.000 0.829 18 K CB 2.114 34.557 32.500 -0.094 0.000 1.125 18 K HN 0.459 nan 8.250 nan 0.000 0.430 19 F N 0.837 120.781 119.950 -0.010 0.000 2.540 19 F HA 0.368 4.895 4.527 0.001 0.000 0.317 19 F C -0.087 175.702 175.800 -0.018 0.000 1.104 19 F CA -0.732 57.255 58.000 -0.022 0.000 0.913 19 F CB 2.217 41.209 39.000 -0.013 0.000 1.170 19 F HN 0.454 nan 8.300 nan 0.000 0.450 20 E N 2.306 122.589 120.200 0.139 0.000 2.308 20 E HA 0.393 4.744 4.350 0.001 0.000 0.275 20 E C -1.822 174.826 176.600 0.081 0.000 0.890 20 E CA -0.689 55.765 56.400 0.089 0.000 0.754 20 E CB 2.204 31.928 29.700 0.040 0.000 1.207 20 E HN 0.715 nan 8.360 nan 0.000 0.426 21 Q N 3.223 123.064 119.800 0.068 0.000 2.268 21 Q HA 0.511 4.851 4.340 0.001 0.000 0.266 21 Q C -0.806 175.219 176.000 0.041 0.000 1.006 21 Q CA -0.130 55.708 55.803 0.058 0.000 0.824 21 Q CB 1.752 30.529 28.738 0.065 0.000 1.306 21 Q HN 0.685 nan 8.270 nan 0.000 0.424 22 A N 2.581 125.422 122.820 0.036 0.000 1.898 22 A HA 0.111 4.431 4.320 0.001 0.000 0.214 22 A C 0.522 178.122 177.584 0.027 0.000 1.183 22 A CA 1.551 53.605 52.037 0.028 0.000 0.622 22 A CB 0.075 19.089 19.000 0.025 0.000 0.824 22 A HN 0.756 nan 8.150 nan 0.000 0.444 23 S N -2.585 113.133 115.700 0.030 0.000 2.596 23 S HA 0.424 4.894 4.470 0.001 0.000 0.270 23 S C 0.218 174.839 174.600 0.034 0.000 1.155 23 S CA 0.150 58.367 58.200 0.028 0.000 0.827 23 S CB 1.362 64.577 63.200 0.024 0.000 1.130 23 S HN 0.295 nan 8.310 nan 0.000 0.467 24 E N 1.037 121.257 120.200 0.034 0.000 2.118 24 E HA -0.176 4.174 4.350 0.001 0.000 0.195 24 E C 1.657 178.285 176.600 0.047 0.000 0.992 24 E CA 1.844 58.268 56.400 0.041 0.000 0.804 24 E CB -0.189 29.534 29.700 0.038 0.000 0.741 24 E HN 0.757 nan 8.360 nan 0.000 0.458 25 S N -0.331 115.393 115.700 0.040 0.000 2.562 25 S HA 0.048 4.519 4.470 0.001 0.000 0.221 25 S C 0.558 175.183 174.600 0.042 0.000 0.975 25 S CA -0.184 58.040 58.200 0.040 0.000 0.918 25 S CB 0.147 63.365 63.200 0.031 0.000 0.772 25 S HN 0.083 nan 8.310 nan 0.000 0.531 26 E N 2.452 122.678 120.200 0.044 0.000 2.318 26 E HA 0.413 4.763 4.350 0.001 0.000 0.265 26 E C -2.718 173.917 176.600 0.058 0.000 1.069 26 E CA -2.497 53.930 56.400 0.045 0.000 0.893 26 E CB 0.369 30.092 29.700 0.039 0.000 1.076 26 E HN 0.174 nan 8.360 nan 0.000 0.414 27 P HA 0.038 nan 4.420 nan 0.000 0.269 27 P C -0.569 176.780 177.300 0.082 0.000 1.215 27 P CA 0.181 63.329 63.100 0.079 0.000 0.780 27 P CB 0.409 32.156 31.700 0.078 0.000 0.898 28 T N 2.082 116.700 114.554 0.106 0.000 2.806 28 T HA 0.276 4.627 4.350 0.001 0.000 0.290 28 T C 0.068 174.812 174.700 0.075 0.000 0.966 28 T CA -0.101 62.066 62.100 0.113 0.000 1.060 28 T CB -0.020 68.951 68.868 0.171 0.000 0.927 28 T HN 0.225 nan 8.240 nan 0.000 0.485 29 T N 3.556 118.126 114.554 0.027 0.000 2.743 29 T HA 0.415 4.766 4.350 0.001 0.000 0.293 29 T C -0.013 174.580 174.700 -0.179 0.000 0.945 29 T CA -0.469 61.590 62.100 -0.068 0.000 1.030 29 T CB 0.510 69.346 68.868 -0.053 0.000 0.912 29 T HN 0.299 nan 8.240 nan 0.000 0.483 30 V N 4.350 124.006 119.914 -0.429 0.000 2.417 30 V HA 0.660 4.781 4.120 0.001 0.000 0.291 30 V C 0.143 175.906 176.094 -0.551 0.000 1.024 30 V CA -0.753 61.160 62.300 -0.645 0.000 0.861 30 V CB 1.451 32.722 31.823 -0.920 0.000 0.985 30 V HN 1.045 nan 8.190 nan 0.000 0.436 31 S N 4.575 120.058 115.700 -0.362 0.000 2.548 31 S HA 0.924 5.395 4.470 0.001 0.000 0.286 31 S C -1.160 173.375 174.600 -0.109 0.000 1.098 31 S CA -0.762 57.286 58.200 -0.253 0.000 0.930 31 S CB 2.100 65.156 63.200 -0.240 0.000 1.070 31 S HN 0.867 nan 8.310 nan 0.000 0.480 32 Y N -1.364 118.858 120.300 -0.130 0.000 2.571 32 Y HA 0.813 5.364 4.550 0.001 0.000 0.341 32 Y C -1.121 174.722 175.900 -0.096 0.000 1.076 32 Y CA -1.054 56.987 58.100 -0.099 0.000 1.029 32 Y CB 1.292 39.687 38.460 -0.108 0.000 1.308 32 Y HN 0.696 nan 8.280 nan 0.000 0.461 33 E N 3.404 123.634 120.200 0.050 0.000 2.260 33 E HA 0.615 4.966 4.350 0.001 0.000 0.266 33 E C -1.570 175.065 176.600 0.059 0.000 0.887 33 E CA -0.628 55.780 56.400 0.014 0.000 0.777 33 E CB 2.682 32.364 29.700 -0.031 0.000 1.205 33 E HN 0.670 nan 8.360 nan 0.000 0.414 34 I N 2.007 122.612 120.570 0.060 0.000 2.534 34 I HA 0.551 4.722 4.170 0.001 0.000 0.288 34 I C -0.443 175.680 176.117 0.010 0.000 1.077 34 I CA -0.816 60.499 61.300 0.026 0.000 1.051 34 I CB 1.937 39.927 38.000 -0.016 0.000 1.234 34 I HN 0.466 nan 8.210 nan 0.000 0.425 35 A N 3.595 126.418 122.820 0.006 0.000 2.311 35 A HA 0.834 5.155 4.320 0.001 0.000 0.334 35 A C 0.803 178.387 177.584 0.000 0.000 1.139 35 A CA 0.113 52.151 52.037 0.002 0.000 0.830 35 A CB 1.186 20.188 19.000 0.002 0.000 1.234 35 A HN 1.283 nan 8.150 nan 0.000 0.483 36 G N 0.627 109.427 108.800 0.000 0.000 2.157 36 G HA2 -0.207 3.754 3.960 0.001 0.000 0.239 36 G HA3 -0.207 3.754 3.960 0.001 0.000 0.239 36 G C 0.088 174.988 174.900 0.001 0.000 0.982 36 G CA 0.148 45.248 45.100 0.001 0.000 0.650 36 G HN 0.806 nan 8.290 nan 0.000 0.527 37 N N 0.667 119.366 118.700 -0.001 0.000 2.381 37 N HA 0.369 5.110 4.740 0.001 0.000 0.254 37 N C 0.652 176.164 175.510 0.003 0.000 1.264 37 N CA 0.229 53.279 53.050 -0.001 0.000 0.942 37 N CB 0.497 38.979 38.487 -0.008 0.000 1.190 37 N HN 0.228 nan 8.380 nan 0.000 0.495 38 S N 1.797 117.501 115.700 0.007 0.000 2.558 38 S HA 0.093 4.564 4.470 0.001 0.000 0.288 38 S C -1.966 172.637 174.600 0.006 0.000 1.318 38 S CA -0.624 57.581 58.200 0.008 0.000 1.056 38 S CB 0.249 63.457 63.200 0.012 0.000 0.853 38 S HN 0.458 nan 8.310 nan 0.000 0.505 39 P HA 0.204 nan 4.420 nan 0.000 0.276 39 P C -0.653 176.651 177.300 0.005 0.000 1.244 39 P CA -0.423 62.680 63.100 0.004 0.000 0.801 39 P CB 0.302 32.004 31.700 0.004 0.000 1.006 40 N N -1.769 116.934 118.700 0.005 0.000 2.725 40 N HA -0.168 4.573 4.740 0.001 0.000 0.251 40 N C -0.070 175.443 175.510 0.007 0.000 1.031 40 N CA 1.403 54.456 53.050 0.006 0.000 0.720 40 N CB -1.773 36.718 38.487 0.005 0.000 0.930 40 N HN 0.701 nan 8.380 nan 0.000 0.543 41 A N -0.237 122.587 122.820 0.006 0.000 2.504 41 A HA 0.781 5.102 4.320 0.001 0.000 0.285 41 A C -0.813 176.774 177.584 0.005 0.000 1.261 41 A CA -0.664 51.377 52.037 0.008 0.000 0.741 41 A CB 1.769 20.775 19.000 0.010 0.000 1.327 41 A HN 0.102 nan 8.150 nan 0.000 0.441 42 E N 0.728 120.932 120.200 0.007 0.000 2.234 42 E HA 0.524 4.875 4.350 0.001 0.000 0.266 42 E C -1.275 175.331 176.600 0.009 0.000 0.877 42 E CA -0.882 55.519 56.400 0.003 0.000 0.758 42 E CB 2.090 31.795 29.700 0.008 0.000 1.170 42 E HN 0.419 nan 8.360 nan 0.000 0.415 43 R N 0.993 121.491 120.500 -0.005 0.000 2.561 43 R HA 0.395 4.735 4.340 0.001 0.000 0.297 43 R C 0.026 176.343 176.300 0.029 0.000 0.969 43 R CA -0.834 55.277 56.100 0.019 0.000 0.879 43 R CB 1.949 32.251 30.300 0.003 0.000 1.178 43 R HN 0.686 nan 8.270 nan 0.000 0.445 44 G N 1.630 110.482 108.800 0.087 0.000 2.432 44 G HA2 0.266 4.226 3.960 0.001 0.000 0.239 44 G HA3 0.266 4.226 3.960 0.001 0.000 0.239 44 G C -1.003 173.912 174.900 0.026 0.000 1.291 44 G CA 0.173 45.296 45.100 0.038 0.000 0.863 44 G HN 0.390 nan 8.290 nan 0.000 0.560 45 F N 2.374 121.987 119.950 -0.561 0.000 2.730 45 F HA 0.512 5.040 4.527 0.001 0.000 0.335 45 F C -0.731 174.755 175.800 -0.525 0.000 1.212 45 F CA -1.079 56.675 58.000 -0.410 0.000 1.016 45 F CB 1.155 39.999 39.000 -0.260 0.000 1.290 45 F HN 0.657 nan 8.300 nan 0.000 0.495 46 H N 4.654 123.690 119.070 -0.057 0.000 3.016 46 H HA 0.594 5.151 4.556 0.001 0.000 0.362 46 H C -0.873 174.426 175.328 -0.049 0.000 1.233 46 H CA -1.076 54.892 56.048 -0.132 0.000 1.124 46 H CB 1.992 31.557 29.762 -0.329 0.000 1.850 46 H HN 0.394 nan 8.280 nan 0.000 0.549 47 I N 2.689 123.317 120.570 0.096 0.000 2.371 47 I HA 0.145 4.316 4.170 0.001 0.000 0.290 47 I C 0.200 176.405 176.117 0.146 0.000 1.028 47 I CA -0.079 61.291 61.300 0.116 0.000 1.345 47 I CB 0.282 38.331 38.000 0.082 0.000 1.407 47 I HN 0.451 nan 8.210 nan 0.000 0.501 48 H N 4.447 123.522 119.070 0.009 0.000 2.544 48 H HA 0.147 4.704 4.556 0.001 0.000 0.342 48 H C 0.563 175.823 175.328 -0.113 0.000 1.185 48 H CA -0.534 55.523 56.048 0.015 0.000 1.264 48 H CB 2.262 32.057 29.762 0.055 0.000 1.607 48 H HN 0.637 nan 8.280 nan 0.000 0.550 49 E N 1.519 121.641 120.200 -0.131 0.000 2.077 49 E HA -0.103 4.248 4.350 0.001 0.000 0.193 49 E C -0.488 175.790 176.600 -0.538 0.000 0.989 49 E CA 1.089 57.215 56.400 -0.455 0.000 0.800 49 E CB 0.290 29.469 29.700 -0.869 0.000 0.746 49 E HN 0.228 nan 8.360 nan 0.000 0.452 50 F N -0.902 119.048 119.950 -0.000 0.000 2.480 50 F HA 0.429 4.956 4.527 0.001 0.000 0.329 50 F C 0.928 176.705 175.800 -0.039 0.000 1.091 50 F CA -0.909 57.072 58.000 -0.033 0.000 0.972 50 F CB 1.840 40.837 39.000 -0.005 0.000 1.150 50 F HN -0.154 nan 8.300 nan 0.000 0.467 51 G N 1.090 109.976 108.800 0.142 0.000 3.574 51 G HA2 0.088 4.049 3.960 0.001 0.000 0.262 51 G HA3 0.088 4.049 3.960 0.001 0.000 0.262 51 G C -0.741 174.191 174.900 0.054 0.000 1.231 51 G CA -0.100 45.032 45.100 0.054 0.000 1.608 51 G HN 0.487 nan 8.290 nan 0.000 0.628 52 D N 0.630 121.080 120.400 0.083 0.000 2.440 52 D HA 0.467 5.107 4.640 0.001 0.000 0.239 52 D C 0.571 176.886 176.300 0.026 0.000 1.084 52 D CA -0.703 53.317 54.000 0.034 0.000 0.843 52 D CB 1.609 42.411 40.800 0.003 0.000 1.097 52 D HN 0.045 nan 8.370 nan 0.000 0.531 53 A N 2.889 125.714 122.820 0.008 0.000 2.500 53 A HA 0.109 4.429 4.320 0.001 0.000 0.267 53 A C 1.558 179.141 177.584 -0.002 0.000 1.290 53 A CA 0.161 52.201 52.037 0.004 0.000 0.928 53 A CB -0.342 18.660 19.000 0.002 0.000 1.066 53 A HN 0.568 nan 8.150 nan 0.000 0.516 54 T N -2.658 111.892 114.554 -0.007 0.000 3.035 54 T HA -0.032 4.319 4.350 0.001 0.000 0.268 54 T C 0.650 175.346 174.700 -0.007 0.000 1.109 54 T CA 1.206 63.299 62.100 -0.011 0.000 1.119 54 T CB -0.275 68.581 68.868 -0.021 0.000 0.900 54 T HN 0.339 nan 8.240 nan 0.000 0.503 55 N N 0.706 119.404 118.700 -0.002 0.000 2.750 55 N HA 0.424 5.164 4.740 0.001 0.000 0.253 55 N C 0.738 176.250 175.510 0.003 0.000 1.408 55 N CA 0.492 53.543 53.050 0.001 0.000 0.780 55 N CB 0.522 39.011 38.487 0.003 0.000 1.191 55 N HN 0.429 nan 8.380 nan 0.000 0.511 56 G N 1.285 110.085 108.800 -0.001 0.000 2.611 56 G HA2 -0.363 3.598 3.960 0.001 0.000 0.301 56 G HA3 -0.363 3.598 3.960 0.001 0.000 0.301 56 G C 0.806 175.699 174.900 -0.011 0.000 1.233 56 G CA 0.508 45.605 45.100 -0.005 0.000 0.993 56 G HN 0.576 nan 8.290 nan 0.000 0.553 57 c N 0.377 118.965 118.600 -0.021 0.000 2.906 57 c HA 0.429 4.999 4.570 0.001 0.000 0.274 57 c C 2.798 176.875 174.090 -0.023 0.000 1.257 57 c CA 0.505 56.807 56.329 -0.045 0.000 1.695 57 c CB -0.823 41.632 42.510 -0.091 0.000 1.958 57 c HN 0.524 nan 8.230 nan 0.000 0.619 58 V N 2.109 122.029 119.914 0.010 0.000 2.358 58 V HA -0.155 3.966 4.120 0.001 0.000 0.246 58 V C 2.427 178.565 176.094 0.074 0.000 1.047 58 V CA 2.637 64.962 62.300 0.042 0.000 1.035 58 V CB -0.753 31.092 31.823 0.037 0.000 0.658 58 V HN 0.707 nan 8.190 nan 0.000 0.452 59 S N 0.776 116.512 115.700 0.059 0.000 2.607 59 S HA 0.113 4.584 4.470 0.001 0.000 0.224 59 S C 1.871 176.566 174.600 0.157 0.000 0.969 59 S CA 0.716 58.963 58.200 0.078 0.000 0.927 59 S CB -0.231 62.985 63.200 0.026 0.000 0.772 59 S HN 0.534 nan 8.310 nan 0.000 0.533 60 A N 1.593 124.498 122.820 0.141 0.000 2.121 60 A HA 0.452 4.773 4.320 0.001 0.000 0.218 60 A C 1.625 179.395 177.584 0.311 0.000 1.154 60 A CA 0.804 52.952 52.037 0.186 0.000 0.679 60 A CB -1.345 17.676 19.000 0.036 0.000 0.795 60 A HN 1.453 nan 8.150 nan 0.000 0.458 61 G N -1.065 107.933 108.800 0.330 0.000 2.693 61 G HA2 -0.152 3.809 3.960 0.001 0.000 0.226 61 G HA3 -0.152 3.809 3.960 0.001 0.000 0.226 61 G C -2.501 172.573 174.900 0.289 0.000 1.354 61 G CA -0.206 45.092 45.100 0.331 0.000 0.873 61 G HN 0.523 nan 8.290 nan 0.000 0.562 62 P HA 0.274 nan 4.420 nan 0.000 0.282 62 P C -0.083 177.123 177.300 -0.156 0.000 1.287 62 P CA -0.473 62.628 63.100 0.001 0.000 0.792 62 P CB 0.327 31.958 31.700 -0.115 0.000 1.163 63 H N -0.921 117.826 119.070 -0.538 0.000 3.001 63 H HA -0.017 4.539 4.556 0.001 0.000 0.334 63 H C 0.057 175.169 175.328 -0.360 0.000 1.034 63 H CA -0.531 55.169 56.048 -0.581 0.000 1.420 63 H CB -0.066 29.423 29.762 -0.455 0.000 1.405 63 H HN 0.288 nan 8.280 nan 0.000 0.593 64 F N 3.605 123.407 119.950 -0.246 0.000 2.557 64 F HA -0.015 4.513 4.527 0.001 0.000 0.384 64 F C 0.269 175.936 175.800 -0.221 0.000 1.057 64 F CA -0.451 57.404 58.000 -0.242 0.000 1.169 64 F CB -0.068 38.824 39.000 -0.181 0.000 1.070 64 F HN 0.493 nan 8.300 nan 0.000 0.554 65 N N 7.815 126.149 118.700 -0.611 0.000 2.651 65 N HA 0.289 5.030 4.740 0.001 0.000 0.277 65 N C -2.135 173.050 175.510 -0.542 0.000 1.787 65 N CA -1.335 51.391 53.050 -0.539 0.000 0.818 65 N CB 0.508 38.714 38.487 -0.468 0.000 1.316 65 N HN 0.252 nan 8.380 nan 0.000 0.503 66 P HA -0.028 nan 4.420 nan 0.000 0.220 66 P C 0.471 177.498 177.300 -0.457 0.000 1.148 66 P CA 0.835 63.522 63.100 -0.689 0.000 0.803 66 P CB 0.007 31.128 31.700 -0.965 0.000 0.782 67 F N 0.099 119.939 119.950 -0.183 0.000 2.765 67 F HA 0.268 4.795 4.527 0.001 0.000 0.302 67 F C 0.998 176.757 175.800 -0.068 0.000 1.111 67 F CA -0.599 57.340 58.000 -0.102 0.000 1.359 67 F CB -0.733 38.212 39.000 -0.092 0.000 1.097 67 F HN -0.160 nan 8.300 nan 0.000 0.577 68 K N 0.652 121.081 120.400 0.048 0.000 3.244 68 K HA -0.228 4.093 4.320 0.001 0.000 0.270 68 K C -0.159 176.485 176.600 0.074 0.000 1.016 68 K CA 0.477 56.785 56.287 0.035 0.000 0.754 68 K CB -1.329 31.186 32.500 0.024 0.000 1.326 68 K HN 0.349 nan 8.250 nan 0.000 0.465 69 K N 0.319 120.793 120.400 0.122 0.000 2.168 69 K HA 0.337 4.657 4.320 0.001 0.000 0.239 69 K C 0.772 177.454 176.600 0.136 0.000 0.999 69 K CA -0.550 55.800 56.287 0.105 0.000 0.900 69 K CB 1.006 33.558 32.500 0.086 0.000 1.111 69 K HN 0.235 nan 8.250 nan 0.000 0.452 70 T N -1.844 112.717 114.554 0.012 0.000 2.849 70 T HA 0.061 4.411 4.350 0.001 0.000 0.284 70 T C 0.100 174.553 174.700 -0.412 0.000 1.004 70 T CA -0.555 61.511 62.100 -0.057 0.000 1.021 70 T CB 0.607 69.448 68.868 -0.045 0.000 1.013 70 T HN 0.553 nan 8.240 nan 0.000 0.527 71 H N -0.316 118.362 119.070 -0.655 0.000 2.928 71 H HA 0.507 5.064 4.556 0.001 0.000 0.338 71 H C 0.502 175.620 175.328 -0.350 0.000 1.047 71 H CA 1.458 57.027 56.048 -0.798 0.000 1.435 71 H CB -0.194 29.341 29.762 -0.378 0.000 1.428 71 H HN 1.028 nan 8.280 nan 0.000 0.590 72 G N 1.900 110.173 108.800 -0.879 0.000 2.749 72 G HA2 0.587 4.548 3.960 0.001 0.000 0.300 72 G HA3 0.587 4.548 3.960 0.001 0.000 0.300 72 G C -1.274 173.357 174.900 -0.449 0.000 1.352 72 G CA -0.442 44.364 45.100 -0.490 0.000 0.789 72 G HN 0.874 nan 8.290 nan 0.000 0.509 73 A N -0.127 122.558 122.820 -0.226 0.000 2.322 73 A HA 0.676 4.997 4.320 0.001 0.000 0.269 73 A C -1.189 176.317 177.584 -0.129 0.000 1.094 73 A CA -0.987 50.963 52.037 -0.145 0.000 0.807 73 A CB 0.675 19.621 19.000 -0.089 0.000 1.047 73 A HN 0.306 nan 8.150 nan 0.000 0.487 74 P HA -0.150 nan 4.420 nan 0.000 0.217 74 P C 1.316 178.580 177.300 -0.059 0.000 1.148 74 P CA 2.270 65.316 63.100 -0.090 0.000 0.828 74 P CB -0.029 31.581 31.700 -0.150 0.000 0.783 75 T N -5.498 109.020 114.554 -0.059 0.000 3.129 75 T HA 0.079 4.430 4.350 0.001 0.000 0.251 75 T C 0.428 175.105 174.700 -0.039 0.000 1.117 75 T CA -0.199 61.879 62.100 -0.036 0.000 1.034 75 T CB -0.601 68.250 68.868 -0.030 0.000 0.968 75 T HN -0.084 nan 8.240 nan 0.000 0.526 76 D N 2.683 123.049 120.400 -0.057 0.000 2.345 76 D HA 0.140 4.781 4.640 0.001 0.000 0.247 76 D C 1.329 177.599 176.300 -0.050 0.000 1.108 76 D CA -0.363 53.602 54.000 -0.059 0.000 0.894 76 D CB 1.330 42.078 40.800 -0.086 0.000 1.203 76 D HN 0.580 nan 8.370 nan 0.000 0.430 77 E N -0.077 120.097 120.200 -0.043 0.000 2.285 77 E HA -0.008 4.343 4.350 0.001 0.000 0.194 77 E C 0.167 176.739 176.600 -0.046 0.000 0.997 77 E CA 0.315 56.691 56.400 -0.040 0.000 0.845 77 E CB 0.230 29.907 29.700 -0.038 0.000 0.782 77 E HN 0.050 nan 8.360 nan 0.000 0.491 78 V N 3.138 123.017 119.914 -0.057 0.000 2.334 78 V HA 0.314 4.434 4.120 0.001 0.000 0.267 78 V C -0.083 175.947 176.094 -0.106 0.000 1.040 78 V CA -0.434 61.828 62.300 -0.064 0.000 0.866 78 V CB -0.140 31.647 31.823 -0.059 0.000 1.019 78 V HN 0.319 nan 8.190 nan 0.000 0.468 79 R N 2.146 122.586 120.500 -0.099 0.000 2.716 79 R HA 0.535 4.876 4.340 0.001 0.000 0.271 79 R C -1.078 175.176 176.300 -0.077 0.000 1.028 79 R CA -1.085 54.907 56.100 -0.180 0.000 0.883 79 R CB 1.315 31.523 30.300 -0.153 0.000 1.250 79 R HN 0.591 nan 8.270 nan 0.000 0.465 80 H N -0.068 118.975 119.070 -0.046 0.000 2.707 80 H HA 0.062 4.619 4.556 0.001 0.000 0.359 80 H C 1.173 176.476 175.328 -0.042 0.000 1.113 80 H CA -0.487 55.538 56.048 -0.038 0.000 1.422 80 H CB 1.530 31.305 29.762 0.022 0.000 1.443 80 H HN 0.286 nan 8.280 nan 0.000 0.591 81 V N 2.878 122.802 119.914 0.016 0.000 2.380 81 V HA -0.249 3.872 4.120 0.001 0.000 0.251 81 V C 2.275 178.432 176.094 0.105 0.000 1.063 81 V CA 2.385 64.685 62.300 0.000 0.000 1.055 81 V CB -0.678 30.994 31.823 -0.251 0.000 0.657 81 V HN 1.079 nan 8.190 nan 0.000 0.455 82 G N -0.882 107.996 108.800 0.130 0.000 2.920 82 G HA2 -0.058 3.903 3.960 0.001 0.000 0.208 82 G HA3 -0.058 3.903 3.960 0.001 0.000 0.208 82 G C 0.147 175.128 174.900 0.135 0.000 1.159 82 G CA -0.125 45.076 45.100 0.169 0.000 0.784 82 G HN 0.447 nan 8.290 nan 0.000 0.535 83 D N 0.717 121.196 120.400 0.133 0.000 2.338 83 D HA 0.256 4.897 4.640 0.001 0.000 0.255 83 D C 1.009 177.358 176.300 0.081 0.000 1.237 83 D CA 0.229 54.309 54.000 0.133 0.000 0.883 83 D CB 1.177 41.955 40.800 -0.038 0.000 1.087 83 D HN 0.139 nan 8.370 nan 0.000 0.485 84 M N 1.173 120.824 119.600 0.086 0.000 2.496 84 M HA 0.228 4.709 4.480 0.001 0.000 0.330 84 M C 1.122 177.385 176.300 -0.062 0.000 1.133 84 M CA -0.377 54.901 55.300 -0.036 0.000 0.964 84 M CB 0.688 33.299 32.600 0.018 0.000 1.401 84 M HN 0.521 nan 8.290 nan 0.000 0.520 85 G N 2.109 110.918 108.800 0.015 0.000 2.547 85 G HA2 -0.239 3.722 3.960 0.001 0.000 0.271 85 G HA3 -0.239 3.722 3.960 0.001 0.000 0.271 85 G C -0.405 174.511 174.900 0.027 0.000 1.209 85 G CA -0.484 44.622 45.100 0.009 0.000 0.959 85 G HN 0.480 nan 8.290 nan 0.000 0.563 86 N N 0.267 118.962 118.700 -0.007 0.000 2.417 86 N HA 0.555 5.296 4.740 0.001 0.000 0.300 86 N C 0.197 175.662 175.510 -0.075 0.000 1.102 86 N CA 0.274 53.314 53.050 -0.017 0.000 0.886 86 N CB 1.970 40.456 38.487 -0.001 0.000 1.203 86 N HN 1.177 nan 8.380 nan 0.000 0.496 87 V N -0.984 118.838 119.914 -0.153 0.000 2.532 87 V HA 0.519 4.640 4.120 0.001 0.000 0.295 87 V C 0.199 176.247 176.094 -0.077 0.000 1.041 87 V CA -0.798 61.379 62.300 -0.206 0.000 0.926 87 V CB 1.221 32.684 31.823 -0.599 0.000 0.992 87 V HN 0.397 nan 8.190 nan 0.000 0.457 88 K N 2.839 123.240 120.400 0.001 0.000 2.205 88 K HA 0.528 4.849 4.320 0.001 0.000 0.279 88 K C 0.233 176.843 176.600 0.016 0.000 1.027 88 K CA -0.116 56.179 56.287 0.013 0.000 0.932 88 K CB 1.456 33.974 32.500 0.030 0.000 1.032 88 K HN 1.039 nan 8.250 nan 0.000 0.466 89 T N -0.770 113.787 114.554 0.005 0.000 2.855 89 T HA 0.258 4.609 4.350 0.001 0.000 0.281 89 T C -0.135 174.569 174.700 0.007 0.000 1.007 89 T CA -1.098 61.005 62.100 0.006 0.000 1.009 89 T CB 1.296 70.163 68.868 -0.002 0.000 0.983 89 T HN 0.585 nan 8.240 nan 0.000 0.455 90 D N 1.084 121.488 120.400 0.006 0.000 2.478 90 D HA 0.123 4.763 4.640 0.001 0.000 0.274 90 D C 1.398 177.699 176.300 0.002 0.000 1.234 90 D CA -0.668 53.334 54.000 0.004 0.000 1.069 90 D CB 0.373 41.173 40.800 0.001 0.000 1.113 90 D HN 0.628 nan 8.370 nan 0.000 0.571 91 E N -0.214 119.987 120.200 0.001 0.000 2.338 91 E HA -0.193 4.158 4.350 0.001 0.000 0.197 91 E C 0.275 176.876 176.600 0.001 0.000 1.007 91 E CA 0.875 57.276 56.400 0.001 0.000 0.849 91 E CB -0.831 28.869 29.700 0.001 0.000 0.774 91 E HN 0.591 nan 8.360 nan 0.000 0.506 92 N N 0.095 118.795 118.700 -0.000 0.000 2.236 92 N HA 0.195 4.936 4.740 0.001 0.000 0.196 92 N C 0.634 176.144 175.510 -0.000 0.000 1.114 92 N CA 0.296 53.346 53.050 -0.001 0.000 0.859 92 N CB 0.959 39.444 38.487 -0.002 0.000 0.982 92 N HN 0.344 nan 8.380 nan 0.000 0.493 93 G N 0.375 109.175 108.800 0.001 0.000 2.141 93 G HA2 -0.247 3.714 3.960 0.001 0.000 0.242 93 G HA3 -0.247 3.714 3.960 0.001 0.000 0.242 93 G C -0.095 174.804 174.900 -0.000 0.000 0.982 93 G CA -0.137 44.963 45.100 0.001 0.000 0.662 93 G HN 0.145 nan 8.290 nan 0.000 0.527 94 V N 0.783 120.697 119.914 0.001 0.000 2.481 94 V HA 0.759 4.880 4.120 0.001 0.000 0.286 94 V C 0.675 176.776 176.094 0.013 0.000 1.042 94 V CA -0.046 62.256 62.300 0.003 0.000 0.928 94 V CB 1.622 33.443 31.823 -0.003 0.000 0.986 94 V HN 1.147 nan 8.190 nan 0.000 0.462 95 A N 5.195 128.033 122.820 0.030 0.000 2.303 95 A HA 0.792 5.113 4.320 0.001 0.000 0.320 95 A C -0.363 177.290 177.584 0.115 0.000 1.192 95 A CA -0.624 51.469 52.037 0.093 0.000 0.821 95 A CB 0.799 19.838 19.000 0.064 0.000 1.188 95 A HN 0.796 nan 8.150 nan 0.000 0.492 96 K N 2.344 122.753 120.400 0.016 0.000 2.513 96 K HA 0.651 4.972 4.320 0.001 0.000 0.251 96 K C -0.333 175.982 176.600 -0.474 0.000 0.939 96 K CA -0.018 56.119 56.287 -0.251 0.000 0.793 96 K CB 1.940 34.347 32.500 -0.155 0.000 1.241 96 K HN 1.327 nan 8.250 nan 0.000 0.431 97 G N 0.715 108.870 108.800 -1.076 0.000 2.342 97 G HA2 0.434 4.394 3.960 0.001 0.000 0.297 97 G HA3 0.434 4.394 3.960 0.001 0.000 0.297 97 G C -1.721 172.726 174.900 -0.755 0.000 1.313 97 G CA -0.415 44.251 45.100 -0.723 0.000 0.830 97 G HN 0.776 nan 8.290 nan 0.000 0.506 98 S N -1.325 114.246 115.700 -0.215 0.000 2.550 98 S HA 0.905 5.376 4.470 0.001 0.000 0.270 98 S C -1.033 173.635 174.600 0.114 0.000 1.145 98 S CA -0.592 57.530 58.200 -0.130 0.000 0.852 98 S CB 1.868 64.969 63.200 -0.166 0.000 1.119 98 S HN 2.107 nan 8.310 nan 0.000 0.465 99 F N -1.308 118.699 119.950 0.095 0.000 2.711 99 F HA 0.801 5.329 4.527 0.002 0.000 0.313 99 F C -1.227 174.623 175.800 0.083 0.000 1.141 99 F CA -1.221 56.835 58.000 0.093 0.000 0.941 99 F CB 1.020 40.098 39.000 0.130 0.000 1.349 99 F HN 0.618 nan 8.300 nan 0.000 0.464 100 K N 0.617 121.193 120.400 0.292 0.000 2.164 100 K HA 0.547 4.868 4.320 0.001 0.000 0.258 100 K C -1.806 174.988 176.600 0.323 0.000 0.951 100 K CA -0.727 55.684 56.287 0.207 0.000 0.844 100 K CB 1.941 34.518 32.500 0.128 0.000 1.099 100 K HN 0.766 nan 8.250 nan 0.000 0.435 101 D N -0.312 120.244 120.400 0.260 0.000 2.934 101 D HA 0.204 4.845 4.640 0.001 0.000 0.230 101 D C -0.362 176.041 176.300 0.171 0.000 1.204 101 D CA -0.339 53.813 54.000 0.254 0.000 0.873 101 D CB 1.847 42.860 40.800 0.356 0.000 1.645 101 D HN 0.276 nan 8.370 nan 0.000 0.502 102 S N 1.884 117.664 115.700 0.133 0.000 2.540 102 S HA 0.174 4.645 4.470 0.001 0.000 0.218 102 S C 1.445 176.111 174.600 0.111 0.000 0.977 102 S CA -0.209 58.055 58.200 0.106 0.000 0.918 102 S CB 0.134 63.379 63.200 0.076 0.000 0.806 102 S HN 0.521 nan 8.310 nan 0.000 0.496 103 L N 0.633 121.933 121.223 0.129 0.000 2.298 103 L HA 0.325 4.665 4.340 0.001 0.000 0.209 103 L C 0.231 177.199 176.870 0.163 0.000 1.084 103 L CA 0.542 55.470 54.840 0.147 0.000 0.816 103 L CB 0.024 42.168 42.059 0.141 0.000 0.967 103 L HN 0.222 nan 8.230 nan 0.000 0.460 104 I N 1.110 121.784 120.570 0.174 0.000 2.471 104 I HA 0.029 4.200 4.170 0.001 0.000 0.286 104 I C -0.080 176.121 176.117 0.138 0.000 1.079 104 I CA 0.541 61.947 61.300 0.177 0.000 1.398 104 I CB 0.478 38.617 38.000 0.232 0.000 1.403 104 I HN 0.063 nan 8.210 nan 0.000 0.530 105 K N 6.214 126.672 120.400 0.097 0.000 2.477 105 K HA 0.506 4.826 4.320 0.001 0.000 0.255 105 K C -0.194 176.404 176.600 -0.002 0.000 0.952 105 K CA -0.777 55.549 56.287 0.065 0.000 0.826 105 K CB 2.499 35.048 32.500 0.081 0.000 1.331 105 K HN 0.478 nan 8.250 nan 0.000 0.437 106 L N 1.925 123.144 121.223 -0.007 0.000 2.693 106 L HA 0.384 4.725 4.340 0.001 0.000 0.235 106 L C -0.166 176.689 176.870 -0.025 0.000 1.127 106 L CA 0.144 54.956 54.840 -0.047 0.000 0.914 106 L CB 0.108 42.151 42.059 -0.027 0.000 1.193 106 L HN 0.421 nan 8.230 nan 0.000 0.502 107 I N -0.452 120.118 120.570 0.001 0.000 2.619 107 I HA 0.681 4.852 4.170 0.001 0.000 0.292 107 I C 0.402 176.534 176.117 0.024 0.000 1.100 107 I CA -0.660 60.647 61.300 0.011 0.000 1.043 107 I CB 1.988 40.000 38.000 0.020 0.000 1.239 107 I HN 0.070 nan 8.210 nan 0.000 0.420 108 G N 6.179 114.992 108.800 0.022 0.000 2.685 108 G HA2 -0.112 3.849 3.960 0.001 0.000 0.387 108 G HA3 -0.112 3.849 3.960 0.001 0.000 0.387 108 G C -2.388 172.535 174.900 0.038 0.000 1.324 108 G CA -0.362 44.759 45.100 0.035 0.000 0.878 108 G HN 0.493 nan 8.290 nan 0.000 0.527 109 P HA 0.030 nan 4.420 nan 0.000 0.233 109 P C 1.337 178.679 177.300 0.070 0.000 1.167 109 P CA 2.063 65.194 63.100 0.052 0.000 0.770 109 P CB -0.051 31.684 31.700 0.059 0.000 0.837 110 T N -4.208 110.402 114.554 0.093 0.000 3.186 110 T HA 0.159 4.510 4.350 0.001 0.000 0.257 110 T C 0.714 175.507 174.700 0.154 0.000 1.029 110 T CA -0.398 61.803 62.100 0.167 0.000 0.916 110 T CB -0.760 68.173 68.868 0.108 0.000 1.041 110 T HN -0.049 nan 8.240 nan 0.000 0.562 111 S N 1.472 117.192 115.700 0.035 0.000 2.558 111 S HA 0.098 4.568 4.470 0.001 0.000 0.293 111 S C 1.463 175.952 174.600 -0.184 0.000 1.292 111 S CA -0.100 58.071 58.200 -0.049 0.000 1.063 111 S CB 0.516 63.679 63.200 -0.061 0.000 0.831 111 S HN 0.640 nan 8.310 nan 0.000 0.499 112 V N 3.987 123.759 119.914 -0.237 0.000 3.623 112 V HA 0.307 4.428 4.120 0.001 0.000 0.271 112 V C 0.578 176.451 176.094 -0.368 0.000 1.248 112 V CA -0.124 61.934 62.300 -0.403 0.000 1.156 112 V CB -0.532 31.055 31.823 -0.394 0.000 0.870 112 V HN 0.565 nan 8.190 nan 0.000 0.453 113 V N 2.730 122.481 119.914 -0.271 0.000 2.599 113 V HA 0.483 4.604 4.120 0.001 0.000 0.300 113 V C 1.724 177.712 176.094 -0.177 0.000 1.034 113 V CA 1.468 63.645 62.300 -0.206 0.000 1.115 113 V CB -0.181 31.561 31.823 -0.134 0.000 0.934 113 V HN 0.936 nan 8.190 nan 0.000 0.485 114 G N 4.224 112.939 108.800 -0.142 0.000 2.176 114 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 114 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 114 G C 0.432 175.262 174.900 -0.117 0.000 0.979 114 G CA 0.415 45.453 45.100 -0.104 0.000 0.641 114 G HN 0.630 nan 8.290 nan 0.000 0.530 115 R N -0.212 120.174 120.500 -0.190 0.000 2.596 115 R HA 0.794 5.135 4.340 0.001 0.000 0.216 115 R C -0.073 176.163 176.300 -0.107 0.000 1.348 115 R CA -0.132 55.850 56.100 -0.196 0.000 1.009 115 R CB 0.482 30.540 30.300 -0.404 0.000 1.947 115 R HN 0.173 nan 8.270 nan 0.000 0.526 116 S N -0.320 115.341 115.700 -0.065 0.000 2.599 116 S HA 0.454 4.925 4.470 0.001 0.000 0.287 116 S C -0.997 173.616 174.600 0.020 0.000 1.105 116 S CA -0.781 57.414 58.200 -0.008 0.000 0.899 116 S CB 2.358 65.567 63.200 0.014 0.000 1.100 116 S HN 0.207 nan 8.310 nan 0.000 0.482 117 V N 2.202 122.138 119.914 0.038 0.000 2.483 117 V HA 0.618 4.739 4.120 0.001 0.000 0.295 117 V C -0.621 175.467 176.094 -0.009 0.000 1.035 117 V CA -0.525 61.798 62.300 0.039 0.000 0.896 117 V CB 1.649 33.532 31.823 0.100 0.000 0.986 117 V HN 0.658 nan 8.190 nan 0.000 0.447 118 V N 5.450 125.341 119.914 -0.039 0.000 2.588 118 V HA 0.526 4.647 4.120 0.001 0.000 0.304 118 V C -0.562 175.508 176.094 -0.040 0.000 1.042 118 V CA -0.620 61.582 62.300 -0.163 0.000 0.877 118 V CB 1.945 33.456 31.823 -0.521 0.000 0.996 118 V HN 0.722 nan 8.190 nan 0.000 0.425 119 I N 4.050 124.597 120.570 -0.039 0.000 2.412 119 I HA 0.506 4.677 4.170 0.001 0.000 0.296 119 I C -0.028 176.013 176.117 -0.127 0.000 0.987 119 I CA 0.242 61.566 61.300 0.039 0.000 1.180 119 I CB 0.966 39.002 38.000 0.061 0.000 1.340 119 I HN 0.620 nan 8.210 nan 0.000 0.455 120 H N 5.443 124.549 119.070 0.060 0.000 2.544 120 H HA 0.493 5.050 4.556 0.001 0.000 0.342 120 H C 0.275 175.628 175.328 0.043 0.000 1.185 120 H CA -0.124 55.966 56.048 0.070 0.000 1.264 120 H CB 1.871 31.705 29.762 0.119 0.000 1.607 120 H HN 0.716 nan 8.280 nan 0.000 0.550 121 A N 1.640 124.568 122.820 0.180 0.000 2.178 121 A HA 0.209 4.530 4.320 0.001 0.000 0.211 121 A C 1.205 178.848 177.584 0.099 0.000 1.157 121 A CA 0.843 52.943 52.037 0.104 0.000 0.780 121 A CB 0.045 19.093 19.000 0.081 0.000 0.828 121 A HN 0.647 nan 8.150 nan 0.000 0.476 122 G N -1.499 107.380 108.800 0.131 0.000 2.788 122 G HA2 0.490 4.450 3.960 0.001 0.000 0.293 122 G HA3 0.490 4.450 3.960 0.001 0.000 0.293 122 G C -0.790 174.157 174.900 0.079 0.000 1.305 122 G CA -0.570 44.581 45.100 0.085 0.000 1.005 122 G HN 0.237 nan 8.290 nan 0.000 0.496 123 Q N -0.069 119.763 119.800 0.054 0.000 2.314 123 Q HA 0.188 4.529 4.340 0.001 0.000 0.258 123 Q C -0.844 175.188 176.000 0.055 0.000 0.954 123 Q CA -0.459 55.373 55.803 0.049 0.000 0.890 123 Q CB 0.945 29.704 28.738 0.036 0.000 1.210 123 Q HN 0.453 nan 8.270 nan 0.000 0.410 124 D N 2.460 122.908 120.400 0.080 0.000 2.312 124 D HA -0.022 4.619 4.640 0.001 0.000 0.252 124 D C -0.146 176.222 176.300 0.113 0.000 1.150 124 D CA -0.286 53.793 54.000 0.131 0.000 0.870 124 D CB 1.052 41.998 40.800 0.244 0.000 1.153 124 D HN 0.646 nan 8.370 nan 0.000 0.457 125 D N 3.819 124.277 120.400 0.098 0.000 2.328 125 D HA -0.037 4.604 4.640 0.001 0.000 0.226 125 D C 1.190 177.544 176.300 0.089 0.000 1.066 125 D CA -0.163 53.879 54.000 0.071 0.000 0.861 125 D CB -0.542 40.283 40.800 0.042 0.000 0.912 125 D HN 0.554 nan 8.370 nan 0.000 0.521 126 L N -1.180 120.138 121.223 0.158 0.000 4.232 126 L HA -0.240 4.101 4.340 0.001 0.000 0.415 126 L C 1.335 178.237 176.870 0.053 0.000 1.168 126 L CA 0.244 55.134 54.840 0.084 0.000 0.966 126 L CB -2.022 40.045 42.059 0.014 0.000 2.052 126 L HN 0.442 nan 8.230 nan 0.000 0.887 127 G N -0.739 108.168 108.800 0.177 0.000 2.159 127 G HA2 -0.332 3.629 3.960 0.001 0.000 0.256 127 G HA3 -0.332 3.629 3.960 0.001 0.000 0.256 127 G C 0.498 175.417 174.900 0.031 0.000 0.977 127 G CA 0.668 45.828 45.100 0.100 0.000 0.652 127 G HN 0.449 nan 8.290 nan 0.000 0.531 128 K N 0.463 120.880 120.400 0.028 0.000 2.399 128 K HA 0.453 4.773 4.320 0.001 0.000 0.204 128 K C 1.624 178.230 176.600 0.010 0.000 1.023 128 K CA 0.476 56.769 56.287 0.010 0.000 1.127 128 K CB 0.769 33.272 32.500 0.005 0.000 0.856 128 K HN 0.468 nan 8.250 nan 0.000 0.514 129 G N 0.496 109.304 108.800 0.014 0.000 2.563 129 G HA2 0.006 3.967 3.960 0.001 0.000 0.283 129 G HA3 0.006 3.967 3.960 0.001 0.000 0.283 129 G C 0.117 175.018 174.900 0.002 0.000 1.309 129 G CA -0.476 44.629 45.100 0.007 0.000 1.022 129 G HN 0.069 nan 8.290 nan 0.000 0.501 130 D N -0.406 119.994 120.400 -0.000 0.000 2.117 130 D HA -0.059 4.582 4.640 0.001 0.000 0.198 130 D C 1.582 177.880 176.300 -0.005 0.000 0.982 130 D CA 1.167 55.166 54.000 -0.002 0.000 0.828 130 D CB -1.057 39.742 40.800 -0.002 0.000 0.967 130 D HN 0.395 nan 8.370 nan 0.000 0.464 131 T N 1.351 115.901 114.554 -0.007 0.000 2.898 131 T HA 0.071 4.422 4.350 0.001 0.000 0.301 131 T C 1.341 176.033 174.700 -0.014 0.000 1.049 131 T CA -0.601 61.492 62.100 -0.011 0.000 1.095 131 T CB 1.335 70.194 68.868 -0.016 0.000 0.976 131 T HN 0.058 nan 8.240 nan 0.000 0.539 132 E N 1.342 121.534 120.200 -0.015 0.000 2.153 132 E HA -0.194 4.156 4.350 0.001 0.000 0.194 132 E C 1.754 178.337 176.600 -0.029 0.000 0.988 132 E CA 0.861 57.250 56.400 -0.017 0.000 0.811 132 E CB -0.350 29.341 29.700 -0.015 0.000 0.746 132 E HN 0.774 nan 8.360 nan 0.000 0.466 133 E N 1.598 121.777 120.200 -0.036 0.000 2.118 133 E HA -0.157 4.194 4.350 0.001 0.000 0.195 133 E C 2.091 178.644 176.600 -0.078 0.000 0.992 133 E CA 1.344 57.709 56.400 -0.058 0.000 0.804 133 E CB -0.360 29.312 29.700 -0.047 0.000 0.741 133 E HN 0.164 nan 8.360 nan 0.000 0.458 134 S N -0.678 114.993 115.700 -0.048 0.000 2.383 134 S HA -0.109 4.362 4.470 0.001 0.000 0.229 134 S C 1.727 176.316 174.600 -0.019 0.000 1.030 134 S CA 1.173 59.352 58.200 -0.035 0.000 1.002 134 S CB -0.271 62.928 63.200 -0.002 0.000 0.829 134 S HN 0.395 nan 8.310 nan 0.000 0.467 135 L N -0.186 121.029 121.223 -0.013 0.000 2.622 135 L HA 0.078 4.419 4.340 0.001 0.000 0.233 135 L C 2.038 178.915 176.870 0.012 0.000 1.156 135 L CA 0.518 55.364 54.840 0.010 0.000 0.866 135 L CB -0.108 41.950 42.059 -0.001 0.000 0.980 135 L HN 0.167 nan 8.230 nan 0.000 0.448 136 K N -0.782 119.575 120.400 -0.072 0.000 2.273 136 K HA 0.078 4.399 4.320 0.001 0.000 0.206 136 K C 1.824 178.186 176.600 -0.396 0.000 1.072 136 K CA 1.320 57.535 56.287 -0.119 0.000 0.953 136 K CB -0.210 32.212 32.500 -0.130 0.000 1.043 136 K HN 0.152 nan 8.250 nan 0.000 0.477 137 T N -3.917 110.326 114.554 -0.518 0.000 3.004 137 T HA 0.280 4.631 4.350 0.001 0.000 0.266 137 T C 1.306 175.524 174.700 -0.802 0.000 0.986 137 T CA 0.316 61.969 62.100 -0.744 0.000 0.902 137 T CB 0.668 69.316 68.868 -0.366 0.000 1.118 137 T HN 0.259 nan 8.240 nan 0.000 0.522 138 G N 2.724 111.095 108.800 -0.714 0.000 2.166 138 G HA2 -0.361 3.600 3.960 0.001 0.000 0.260 138 G HA3 -0.361 3.600 3.960 0.001 0.000 0.260 138 G C 0.453 175.282 174.900 -0.118 0.000 0.986 138 G CA 0.231 45.161 45.100 -0.284 0.000 0.683 138 G HN 0.659 nan 8.290 nan 0.000 0.527 139 N N -2.223 116.393 118.700 -0.140 0.000 2.725 139 N HA -0.266 4.475 4.740 0.001 0.000 0.249 139 N C 1.378 176.861 175.510 -0.044 0.000 1.103 139 N CA 1.498 54.508 53.050 -0.067 0.000 0.707 139 N CB -1.355 37.114 38.487 -0.029 0.000 1.043 139 N HN 1.539 nan 8.380 nan 0.000 0.553 140 A N -0.158 122.607 122.820 -0.091 0.000 2.206 140 A HA 0.436 4.757 4.320 0.001 0.000 0.211 140 A C 1.580 179.172 177.584 0.014 0.000 1.158 140 A CA 1.640 53.631 52.037 -0.076 0.000 0.761 140 A CB -0.176 18.678 19.000 -0.243 0.000 0.801 140 A HN 1.163 nan 8.150 nan 0.000 0.473 141 G N -0.702 108.127 108.800 0.047 0.000 2.562 141 G HA2 -0.174 3.786 3.960 0.001 0.000 0.250 141 G HA3 -0.174 3.786 3.960 0.001 0.000 0.250 141 G C -2.552 172.508 174.900 0.266 0.000 1.269 141 G CA -0.315 44.862 45.100 0.129 0.000 0.919 141 G HN 0.385 nan 8.290 nan 0.000 0.574 142 P HA 0.335 nan 4.420 nan 0.000 0.270 142 P C -0.074 177.316 177.300 0.151 0.000 1.227 142 P CA 0.168 63.362 63.100 0.157 0.000 0.788 142 P CB 0.200 31.953 31.700 0.087 0.000 0.926 143 R N 2.126 122.640 120.500 0.023 0.000 2.790 143 R HA 0.207 4.548 4.340 0.001 0.000 0.274 143 R C -1.601 174.646 176.300 -0.088 0.000 1.334 143 R CA -1.228 54.786 56.100 -0.143 0.000 1.543 143 R CB 0.472 30.668 30.300 -0.173 0.000 1.154 143 R HN 0.451 nan 8.270 nan 0.000 0.601 144 P HA -0.077 nan 4.420 nan 0.000 0.221 144 P C -0.083 177.194 177.300 -0.038 0.000 1.150 144 P CA 0.958 64.041 63.100 -0.030 0.000 0.800 144 P CB 0.510 32.204 31.700 -0.010 0.000 0.787 145 A N -1.078 121.707 122.820 -0.060 0.000 2.606 145 A HA 0.666 4.986 4.320 0.001 0.000 0.293 145 A C -0.870 176.676 177.584 -0.062 0.000 1.082 145 A CA -0.236 51.776 52.037 -0.041 0.000 0.685 145 A CB 1.113 20.105 19.000 -0.014 0.000 1.284 145 A HN 0.324 nan 8.150 nan 0.000 0.408 146 c N -1.114 117.463 118.600 -0.038 0.000 3.312 146 c HA 1.024 5.595 4.570 0.001 0.000 0.332 146 c C -0.023 174.065 174.090 -0.002 0.000 1.340 146 c CA -0.108 56.197 56.329 -0.040 0.000 1.265 146 c CB 1.203 43.658 42.510 -0.090 0.000 1.563 146 c HN 2.384 nan 8.230 nan 0.000 0.471 147 G N 0.156 108.964 108.800 0.014 0.000 2.742 147 G HA2 0.620 4.581 3.960 0.001 0.000 0.296 147 G HA3 0.620 4.581 3.960 0.001 0.000 0.296 147 G C -1.416 173.502 174.900 0.029 0.000 1.436 147 G CA -0.503 44.614 45.100 0.029 0.000 0.928 147 G HN 1.252 nan 8.290 nan 0.000 0.520 148 V N 1.824 121.749 119.914 0.020 0.000 2.637 148 V HA 0.229 4.350 4.120 0.001 0.000 0.296 148 V C 0.603 176.704 176.094 0.011 0.000 1.046 148 V CA -0.116 62.188 62.300 0.007 0.000 1.066 148 V CB 1.162 32.986 31.823 0.001 0.000 0.968 148 V HN 0.536 nan 8.190 nan 0.000 0.483 149 I N 4.159 124.713 120.570 -0.026 0.000 2.352 149 I HA 0.484 4.655 4.170 0.001 0.000 0.290 149 I C 0.888 176.973 176.117 -0.053 0.000 1.036 149 I CA 0.503 61.776 61.300 -0.044 0.000 1.336 149 I CB 0.800 38.680 38.000 -0.200 0.000 1.407 149 I HN 0.739 nan 8.210 nan 0.000 0.497 150 G N 6.392 115.187 108.800 -0.008 0.000 2.498 150 G HA2 0.625 4.586 3.960 0.001 0.000 0.312 150 G HA3 0.625 4.586 3.960 0.001 0.000 0.312 150 G C -0.720 174.180 174.900 -0.001 0.000 1.230 150 G CA -0.798 44.296 45.100 -0.011 0.000 0.968 150 G HN 0.390 nan 8.290 nan 0.000 0.481 151 L N 0.693 121.910 121.223 -0.010 0.000 2.426 151 L HA 0.418 4.759 4.340 0.001 0.000 0.271 151 L C 1.007 177.886 176.870 0.014 0.000 1.169 151 L CA 0.195 55.035 54.840 -0.001 0.000 0.836 151 L CB 1.437 43.491 42.059 -0.008 0.000 1.112 151 L HN 0.643 nan 8.230 nan 0.000 0.465 152 T N 2.456 117.025 114.554 0.024 0.000 2.590 152 T HA 0.465 4.816 4.350 0.001 0.000 0.282 152 T C -1.156 173.556 174.700 0.021 0.000 0.989 152 T CA -0.579 61.535 62.100 0.023 0.000 1.091 152 T CB 1.625 70.513 68.868 0.032 0.000 1.460 152 T HN 0.906 nan 8.240 nan 0.000 0.499 153 N N 0.000 118.711 118.700 0.019 0.000 1.763 153 N HA 0.000 4.741 4.740 0.001 0.000 0.220 153 N CA 0.000 53.060 53.050 0.016 0.000 0.885 153 N CB 0.000 38.494 38.487 0.012 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667