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 1jcv_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 0.000 176.117 176.094 0.038 0.000 1.182 1 V CA 0.000 62.315 62.300 0.024 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 Q N 1.764 121.587 119.800 0.039 0.000 2.394 2 Q HA 0.905 5.248 4.340 0.004 0.000 0.273 2 Q C -0.510 175.530 176.000 0.067 0.000 1.089 2 Q CA -0.556 55.284 55.803 0.061 0.000 0.812 2 Q CB 2.979 31.746 28.738 0.049 0.000 1.353 2 Q HN 1.105 nan 8.270 nan 0.000 0.438 3 A N 1.188 124.084 122.820 0.126 0.000 2.566 3 A HA 0.903 5.226 4.320 0.004 0.000 0.292 3 A C -1.686 176.054 177.584 0.260 0.000 1.112 3 A CA -0.627 51.486 52.037 0.126 0.000 0.707 3 A CB 2.179 21.183 19.000 0.006 0.000 1.302 3 A HN 0.448 nan 8.150 nan 0.000 0.409 4 V N -0.665 119.382 119.914 0.222 0.000 3.077 4 V HA 0.783 4.906 4.120 0.004 0.000 0.299 4 V C -1.106 175.110 176.094 0.203 0.000 1.276 4 V CA 0.264 62.707 62.300 0.239 0.000 0.993 4 V CB 1.959 33.855 31.823 0.122 0.000 1.076 4 V HN 2.208 nan 8.190 nan 0.000 0.434 5 A N 4.984 127.943 122.820 0.232 0.000 2.343 5 A HA 0.837 5.159 4.320 0.004 0.000 0.308 5 A C -1.209 176.448 177.584 0.123 0.000 1.092 5 A CA -0.517 51.623 52.037 0.172 0.000 0.751 5 A CB 1.891 21.031 19.000 0.233 0.000 1.203 5 A HN 1.135 nan 8.150 nan 0.000 0.452 6 V N 4.230 124.193 119.914 0.082 0.000 2.333 6 V HA 0.255 4.378 4.120 0.004 0.000 0.274 6 V C -0.081 176.047 176.094 0.056 0.000 1.028 6 V CA -0.189 62.148 62.300 0.062 0.000 0.851 6 V CB 0.790 32.639 31.823 0.043 0.000 1.000 6 V HN 0.729 nan 8.190 nan 0.000 0.456 7 L N 6.174 127.435 121.223 0.063 0.000 2.313 7 L HA 0.523 4.865 4.340 0.004 0.000 0.282 7 L C 0.221 177.109 176.870 0.029 0.000 1.092 7 L CA -0.018 54.852 54.840 0.050 0.000 0.831 7 L CB 0.235 42.335 42.059 0.069 0.000 1.159 7 L HN 0.560 nan 8.230 nan 0.000 0.442 8 K N 2.134 122.544 120.400 0.016 0.000 2.482 8 K HA 0.884 5.207 4.320 0.004 0.000 0.257 8 K C -0.350 176.250 176.600 -0.001 0.000 0.969 8 K CA -0.858 55.434 56.287 0.009 0.000 0.842 8 K CB 2.810 35.315 32.500 0.009 0.000 1.359 8 K HN 0.746 nan 8.250 nan 0.000 0.441 9 G N 0.064 108.863 108.800 -0.002 0.000 2.488 9 G HA2 0.149 4.112 3.960 0.004 0.000 0.301 9 G HA3 0.149 4.112 3.960 0.004 0.000 0.301 9 G C -1.259 173.639 174.900 -0.003 0.000 1.339 9 G CA -0.511 44.585 45.100 -0.006 0.000 0.803 9 G HN 0.504 nan 8.290 nan 0.000 0.482 10 D N 0.152 120.550 120.400 -0.003 0.000 2.402 10 D HA 0.303 4.946 4.640 0.004 0.000 0.216 10 D C 1.555 177.856 176.300 0.001 0.000 1.128 10 D CA 0.607 54.606 54.000 -0.000 0.000 0.833 10 D CB 1.170 41.970 40.800 0.000 0.000 0.971 10 D HN 0.472 nan 8.370 nan 0.000 0.503 11 A N -0.096 122.724 122.820 0.000 0.000 2.423 11 A HA 0.521 4.843 4.320 0.004 0.000 0.246 11 A C 1.661 179.247 177.584 0.003 0.000 1.278 11 A CA 0.475 52.513 52.037 0.002 0.000 0.903 11 A CB 0.141 19.142 19.000 0.002 0.000 0.997 11 A HN 0.175 nan 8.150 nan 0.000 0.510 12 G N -1.423 107.379 108.800 0.003 0.000 2.176 12 G HA2 -0.213 3.750 3.960 0.004 0.000 0.253 12 G HA3 -0.213 3.750 3.960 0.004 0.000 0.253 12 G C 0.191 175.093 174.900 0.003 0.000 0.979 12 G CA 0.207 45.309 45.100 0.003 0.000 0.641 12 G HN 0.850 nan 8.290 nan 0.000 0.530 13 V N 1.577 121.493 119.914 0.002 0.000 2.481 13 V HA 0.802 4.925 4.120 0.004 0.000 0.286 13 V C 0.510 176.607 176.094 0.005 0.000 1.042 13 V CA 0.303 62.604 62.300 0.003 0.000 0.928 13 V CB 1.476 33.299 31.823 -0.000 0.000 0.986 13 V HN 1.315 nan 8.190 nan 0.000 0.462 14 S N 2.499 118.205 115.700 0.010 0.000 2.588 14 S HA 0.985 5.457 4.470 0.004 0.000 0.269 14 S C -0.489 174.126 174.600 0.024 0.000 1.157 14 S CA -0.084 58.125 58.200 0.016 0.000 0.824 14 S CB 2.053 65.261 63.200 0.013 0.000 1.126 14 S HN 1.635 nan 8.310 nan 0.000 0.464 15 G N -0.494 108.327 108.800 0.035 0.000 2.321 15 G HA2 0.524 4.486 3.960 0.004 0.000 0.296 15 G HA3 0.524 4.486 3.960 0.004 0.000 0.296 15 G C -2.182 172.753 174.900 0.058 0.000 1.287 15 G CA -0.033 45.094 45.100 0.044 0.000 0.846 15 G HN 1.484 nan 8.290 nan 0.000 0.508 16 V N -0.370 119.584 119.914 0.067 0.000 2.760 16 V HA 0.681 4.804 4.120 0.004 0.000 0.309 16 V C -0.572 175.575 176.094 0.088 0.000 1.077 16 V CA -0.666 61.675 62.300 0.069 0.000 0.910 16 V CB 1.814 33.660 31.823 0.039 0.000 1.008 16 V HN 0.813 nan 8.190 nan 0.000 0.424 17 V N 4.548 124.520 119.914 0.096 0.000 2.444 17 V HA 0.525 4.648 4.120 0.004 0.000 0.294 17 V C -0.215 175.825 176.094 -0.091 0.000 1.022 17 V CA -0.900 61.421 62.300 0.034 0.000 0.850 17 V CB 1.806 33.696 31.823 0.111 0.000 0.992 17 V HN 0.822 nan 8.190 nan 0.000 0.426 18 K N 3.978 124.249 120.400 -0.215 0.000 2.156 18 K HA 0.769 5.092 4.320 0.004 0.000 0.254 18 K C -1.538 174.827 176.600 -0.391 0.000 0.950 18 K CA -0.451 55.742 56.287 -0.157 0.000 0.849 18 K CB 2.084 34.540 32.500 -0.074 0.000 1.100 18 K HN 0.453 nan 8.250 nan 0.000 0.434 19 F N 0.743 120.687 119.950 -0.009 0.000 2.551 19 F HA 0.359 4.888 4.527 0.004 0.000 0.316 19 F C -0.184 175.604 175.800 -0.021 0.000 1.089 19 F CA -0.762 57.223 58.000 -0.025 0.000 0.915 19 F CB 2.276 41.266 39.000 -0.017 0.000 1.186 19 F HN 0.458 nan 8.300 nan 0.000 0.456 20 E N 2.266 122.552 120.200 0.144 0.000 2.291 20 E HA 0.350 4.702 4.350 0.004 0.000 0.276 20 E C -1.789 174.856 176.600 0.075 0.000 0.896 20 E CA -0.618 55.834 56.400 0.085 0.000 0.774 20 E CB 1.870 31.592 29.700 0.036 0.000 1.227 20 E HN 0.700 nan 8.360 nan 0.000 0.413 21 Q N 3.538 123.377 119.800 0.065 0.000 2.271 21 Q HA 0.547 4.890 4.340 0.004 0.000 0.268 21 Q C -0.590 175.433 176.000 0.039 0.000 1.021 21 Q CA -0.145 55.691 55.803 0.055 0.000 0.802 21 Q CB 1.752 30.527 28.738 0.061 0.000 1.282 21 Q HN 0.695 nan 8.270 nan 0.000 0.431 22 A N 2.682 125.522 122.820 0.034 0.000 1.854 22 A HA 0.063 4.385 4.320 0.004 0.000 0.214 22 A C 0.500 178.099 177.584 0.025 0.000 1.192 22 A CA 1.639 53.692 52.037 0.026 0.000 0.611 22 A CB -0.027 18.987 19.000 0.023 0.000 0.832 22 A HN 0.757 nan 8.150 nan 0.000 0.442 23 S N -2.716 113.001 115.700 0.028 0.000 2.607 23 S HA 0.445 4.918 4.470 0.004 0.000 0.273 23 S C 0.241 174.861 174.600 0.033 0.000 1.148 23 S CA 0.121 58.337 58.200 0.027 0.000 0.833 23 S CB 1.537 64.751 63.200 0.023 0.000 1.130 23 S HN 0.346 nan 8.310 nan 0.000 0.470 24 E N 1.193 121.413 120.200 0.032 0.000 2.114 24 E HA -0.233 4.120 4.350 0.004 0.000 0.199 24 E C 1.740 178.367 176.600 0.045 0.000 1.008 24 E CA 2.082 58.505 56.400 0.039 0.000 0.810 24 E CB -0.225 29.497 29.700 0.037 0.000 0.739 24 E HN 0.771 nan 8.360 nan 0.000 0.456 25 S N -0.322 115.401 115.700 0.038 0.000 2.527 25 S HA 0.018 4.490 4.470 0.004 0.000 0.222 25 S C 0.679 175.303 174.600 0.040 0.000 0.985 25 S CA -0.062 58.160 58.200 0.037 0.000 0.921 25 S CB 0.139 63.356 63.200 0.028 0.000 0.772 25 S HN 0.083 nan 8.310 nan 0.000 0.529 26 E N 2.533 122.758 120.200 0.041 0.000 2.349 26 E HA 0.416 4.769 4.350 0.004 0.000 0.262 26 E C -2.674 173.959 176.600 0.055 0.000 1.088 26 E CA -2.464 53.962 56.400 0.043 0.000 0.899 26 E CB 0.210 29.931 29.700 0.037 0.000 1.044 26 E HN 0.181 nan 8.360 nan 0.000 0.420 27 P HA 0.066 nan 4.420 nan 0.000 0.271 27 P C -0.623 176.721 177.300 0.074 0.000 1.218 27 P CA 0.165 63.310 63.100 0.075 0.000 0.780 27 P CB 0.481 32.225 31.700 0.073 0.000 0.901 28 T N 2.081 116.692 114.554 0.095 0.000 2.799 28 T HA 0.300 4.653 4.350 0.004 0.000 0.286 28 T C 0.001 174.733 174.700 0.054 0.000 0.973 28 T CA -0.159 61.999 62.100 0.098 0.000 1.035 28 T CB 0.113 69.073 68.868 0.154 0.000 0.932 28 T HN 0.206 nan 8.240 nan 0.000 0.469 29 T N 3.550 118.110 114.554 0.009 0.000 2.743 29 T HA 0.415 4.768 4.350 0.004 0.000 0.293 29 T C -0.036 174.545 174.700 -0.198 0.000 0.945 29 T CA -0.435 61.613 62.100 -0.086 0.000 1.030 29 T CB 0.451 69.284 68.868 -0.060 0.000 0.912 29 T HN 0.298 nan 8.240 nan 0.000 0.483 30 V N 4.498 124.135 119.914 -0.462 0.000 2.370 30 V HA 0.605 4.728 4.120 0.004 0.000 0.283 30 V C 0.161 175.937 176.094 -0.529 0.000 1.023 30 V CA -0.803 61.102 62.300 -0.659 0.000 0.857 30 V CB 1.439 32.667 31.823 -0.991 0.000 0.985 30 V HN 1.030 nan 8.190 nan 0.000 0.443 31 S N 4.705 120.203 115.700 -0.336 0.000 2.542 31 S HA 0.928 5.401 4.470 0.004 0.000 0.293 31 S C -1.083 173.461 174.600 -0.093 0.000 1.089 31 S CA -0.747 57.316 58.200 -0.227 0.000 0.961 31 S CB 1.954 65.027 63.200 -0.212 0.000 1.062 31 S HN 0.858 nan 8.310 nan 0.000 0.483 32 Y N -1.426 118.806 120.300 -0.115 0.000 2.597 32 Y HA 0.809 5.361 4.550 0.004 0.000 0.340 32 Y C -1.083 174.762 175.900 -0.091 0.000 1.097 32 Y CA -1.082 56.965 58.100 -0.089 0.000 1.037 32 Y CB 1.314 39.716 38.460 -0.095 0.000 1.305 32 Y HN 0.694 nan 8.280 nan 0.000 0.463 33 E N 2.868 123.103 120.200 0.059 0.000 2.281 33 E HA 0.579 4.931 4.350 0.004 0.000 0.266 33 E C -1.709 174.930 176.600 0.064 0.000 0.893 33 E CA -0.529 55.877 56.400 0.009 0.000 0.798 33 E CB 2.394 32.076 29.700 -0.031 0.000 1.245 33 E HN 0.701 nan 8.360 nan 0.000 0.410 34 I N 2.065 122.673 120.570 0.064 0.000 2.499 34 I HA 0.601 4.773 4.170 0.004 0.000 0.288 34 I C -0.323 175.802 176.117 0.014 0.000 1.048 34 I CA -0.769 60.550 61.300 0.032 0.000 1.062 34 I CB 1.951 39.949 38.000 -0.005 0.000 1.238 34 I HN 0.437 nan 8.210 nan 0.000 0.426 35 A N 3.487 126.312 122.820 0.009 0.000 2.322 35 A HA 0.846 5.169 4.320 0.004 0.000 0.327 35 A C 0.792 178.378 177.584 0.002 0.000 1.134 35 A CA 0.004 52.043 52.037 0.004 0.000 0.831 35 A CB 1.196 20.198 19.000 0.003 0.000 1.288 35 A HN 1.292 nan 8.150 nan 0.000 0.472 36 G N 0.238 109.039 108.800 0.002 0.000 2.159 36 G HA2 -0.215 3.748 3.960 0.004 0.000 0.256 36 G HA3 -0.215 3.748 3.960 0.004 0.000 0.256 36 G C 0.104 175.006 174.900 0.002 0.000 0.977 36 G CA 0.267 45.368 45.100 0.002 0.000 0.652 36 G HN 0.805 nan 8.290 nan 0.000 0.531 37 N N 0.412 119.112 118.700 0.000 0.000 2.379 37 N HA 0.408 5.151 4.740 0.004 0.000 0.260 37 N C 0.535 176.047 175.510 0.004 0.000 1.254 37 N CA 0.070 53.121 53.050 0.001 0.000 0.958 37 N CB 0.568 39.051 38.487 -0.006 0.000 1.208 37 N HN 0.198 nan 8.380 nan 0.000 0.532 38 S N 1.750 117.454 115.700 0.007 0.000 2.568 38 S HA 0.146 4.619 4.470 0.004 0.000 0.282 38 S C -2.029 172.575 174.600 0.005 0.000 1.338 38 S CA -0.673 57.532 58.200 0.008 0.000 1.045 38 S CB 0.469 63.676 63.200 0.012 0.000 0.873 38 S HN 0.450 nan 8.310 nan 0.000 0.516 39 P HA 0.214 nan 4.420 nan 0.000 0.281 39 P C -0.757 176.546 177.300 0.004 0.000 1.249 39 P CA -0.436 62.667 63.100 0.004 0.000 0.810 39 P CB 0.305 32.007 31.700 0.003 0.000 1.008 40 N N -1.483 117.219 118.700 0.004 0.000 2.714 40 N HA -0.165 4.578 4.740 0.004 0.000 0.253 40 N C -0.092 175.421 175.510 0.005 0.000 1.024 40 N CA 1.381 54.434 53.050 0.004 0.000 0.726 40 N CB -1.724 36.765 38.487 0.004 0.000 0.908 40 N HN 0.702 nan 8.380 nan 0.000 0.542 41 A N -0.186 122.637 122.820 0.005 0.000 2.504 41 A HA 0.779 5.102 4.320 0.004 0.000 0.285 41 A C -0.845 176.741 177.584 0.003 0.000 1.261 41 A CA -0.651 51.390 52.037 0.006 0.000 0.741 41 A CB 1.724 20.729 19.000 0.009 0.000 1.327 41 A HN 0.131 nan 8.150 nan 0.000 0.441 42 E N 0.538 120.741 120.200 0.006 0.000 2.224 42 E HA 0.523 4.876 4.350 0.004 0.000 0.265 42 E C -1.259 175.346 176.600 0.008 0.000 0.878 42 E CA -0.858 55.543 56.400 0.001 0.000 0.759 42 E CB 1.923 31.627 29.700 0.007 0.000 1.164 42 E HN 0.400 nan 8.360 nan 0.000 0.414 43 R N 1.065 121.561 120.500 -0.007 0.000 2.561 43 R HA 0.387 4.730 4.340 0.004 0.000 0.297 43 R C 0.010 176.325 176.300 0.026 0.000 0.969 43 R CA -0.902 55.209 56.100 0.019 0.000 0.879 43 R CB 1.803 32.105 30.300 0.004 0.000 1.178 43 R HN 0.694 nan 8.270 nan 0.000 0.445 44 G N 1.766 110.614 108.800 0.080 0.000 2.414 44 G HA2 0.182 4.145 3.960 0.004 0.000 0.236 44 G HA3 0.182 4.145 3.960 0.004 0.000 0.236 44 G C -0.942 173.947 174.900 -0.018 0.000 1.293 44 G CA 0.248 45.361 45.100 0.021 0.000 0.869 44 G HN 0.391 nan 8.290 nan 0.000 0.556 45 F N 2.677 122.266 119.950 -0.602 0.000 2.617 45 F HA 0.547 5.076 4.527 0.004 0.000 0.325 45 F C -0.522 174.918 175.800 -0.600 0.000 1.179 45 F CA -1.055 56.671 58.000 -0.457 0.000 0.965 45 F CB 1.252 40.075 39.000 -0.294 0.000 1.232 45 F HN 0.681 nan 8.300 nan 0.000 0.461 46 H N 4.343 123.356 119.070 -0.095 0.000 2.990 46 H HA 0.603 5.161 4.556 0.004 0.000 0.343 46 H C -1.134 174.152 175.328 -0.071 0.000 1.270 46 H CA -1.067 54.889 56.048 -0.154 0.000 1.118 46 H CB 1.910 31.495 29.762 -0.296 0.000 1.861 46 H HN 0.414 nan 8.280 nan 0.000 0.544 47 I N 2.298 122.934 120.570 0.110 0.000 2.315 47 I HA 0.177 4.350 4.170 0.004 0.000 0.291 47 I C -0.030 176.181 176.117 0.156 0.000 1.006 47 I CA -0.236 61.133 61.300 0.116 0.000 1.265 47 I CB 0.498 38.547 38.000 0.082 0.000 1.387 47 I HN 0.438 nan 8.210 nan 0.000 0.475 48 H N 4.621 123.696 119.070 0.009 0.000 2.496 48 H HA 0.135 4.694 4.556 0.004 0.000 0.342 48 H C 0.573 175.829 175.328 -0.121 0.000 1.170 48 H CA -0.464 55.595 56.048 0.018 0.000 1.274 48 H CB 2.162 31.962 29.762 0.064 0.000 1.538 48 H HN 0.642 nan 8.280 nan 0.000 0.542 49 E N 1.888 121.998 120.200 -0.149 0.000 2.085 49 E HA -0.137 4.216 4.350 0.004 0.000 0.194 49 E C -0.479 175.740 176.600 -0.634 0.000 0.994 49 E CA 1.238 57.330 56.400 -0.514 0.000 0.801 49 E CB 0.252 29.436 29.700 -0.860 0.000 0.743 49 E HN 0.247 nan 8.360 nan 0.000 0.453 50 F N -1.102 118.843 119.950 -0.008 0.000 2.480 50 F HA 0.453 4.982 4.527 0.004 0.000 0.329 50 F C 0.911 176.686 175.800 -0.042 0.000 1.091 50 F CA -0.816 57.161 58.000 -0.039 0.000 0.972 50 F CB 1.835 40.829 39.000 -0.010 0.000 1.150 50 F HN -0.161 nan 8.300 nan 0.000 0.467 51 G N 0.963 109.844 108.800 0.135 0.000 3.943 51 G HA2 0.118 4.080 3.960 0.004 0.000 0.275 51 G HA3 0.118 4.080 3.960 0.004 0.000 0.275 51 G C -0.901 174.033 174.900 0.056 0.000 1.234 51 G CA -0.165 44.965 45.100 0.050 0.000 1.522 51 G HN 0.492 nan 8.290 nan 0.000 0.636 52 D N 0.902 121.354 120.400 0.088 0.000 2.392 52 D HA 0.465 5.107 4.640 0.004 0.000 0.228 52 D C 0.611 176.928 176.300 0.028 0.000 1.074 52 D CA -0.662 53.361 54.000 0.038 0.000 0.838 52 D CB 1.664 42.470 40.800 0.011 0.000 1.067 52 D HN 0.079 nan 8.370 nan 0.000 0.511 53 A N 2.936 125.762 122.820 0.010 0.000 2.545 53 A HA 0.104 4.427 4.320 0.004 0.000 0.277 53 A C 1.593 179.176 177.584 -0.002 0.000 1.301 53 A CA 0.141 52.181 52.037 0.005 0.000 0.935 53 A CB -0.359 18.642 19.000 0.003 0.000 1.093 53 A HN 0.577 nan 8.150 nan 0.000 0.519 54 T N -2.552 111.998 114.554 -0.007 0.000 2.995 54 T HA -0.055 4.298 4.350 0.004 0.000 0.269 54 T C 0.720 175.415 174.700 -0.008 0.000 1.091 54 T CA 1.326 63.419 62.100 -0.012 0.000 1.128 54 T CB -0.260 68.595 68.868 -0.021 0.000 0.891 54 T HN 0.331 nan 8.240 nan 0.000 0.492 55 N N 0.867 119.565 118.700 -0.004 0.000 2.791 55 N HA 0.418 5.161 4.740 0.004 0.000 0.265 55 N C 0.811 176.323 175.510 0.002 0.000 1.580 55 N CA 0.472 53.522 53.050 -0.000 0.000 0.809 55 N CB 0.443 38.931 38.487 0.001 0.000 1.178 55 N HN 0.462 nan 8.380 nan 0.000 0.499 56 G N 1.287 110.086 108.800 -0.001 0.000 2.651 56 G HA2 -0.371 3.592 3.960 0.004 0.000 0.315 56 G HA3 -0.371 3.592 3.960 0.004 0.000 0.315 56 G C 0.853 175.747 174.900 -0.010 0.000 1.258 56 G CA 0.592 45.689 45.100 -0.005 0.000 1.002 56 G HN 0.554 nan 8.290 nan 0.000 0.551 57 c N 0.247 118.835 118.600 -0.020 0.000 2.906 57 c HA 0.427 4.999 4.570 0.004 0.000 0.274 57 c C 2.829 176.906 174.090 -0.022 0.000 1.257 57 c CA 0.522 56.824 56.329 -0.044 0.000 1.695 57 c CB -0.765 41.692 42.510 -0.089 0.000 1.958 57 c HN 0.513 nan 8.230 nan 0.000 0.619 58 V N 2.102 122.023 119.914 0.010 0.000 2.358 58 V HA -0.159 3.963 4.120 0.004 0.000 0.246 58 V C 2.456 178.594 176.094 0.073 0.000 1.047 58 V CA 2.622 64.947 62.300 0.043 0.000 1.035 58 V CB -0.818 31.027 31.823 0.035 0.000 0.658 58 V HN 0.701 nan 8.190 nan 0.000 0.452 59 S N 0.999 116.733 115.700 0.056 0.000 2.547 59 S HA 0.011 4.484 4.470 0.004 0.000 0.235 59 S C 1.882 176.577 174.600 0.158 0.000 0.980 59 S CA 0.877 59.121 58.200 0.073 0.000 0.941 59 S CB -0.399 62.814 63.200 0.022 0.000 0.763 59 S HN 0.560 nan 8.310 nan 0.000 0.532 60 A N 1.532 124.441 122.820 0.148 0.000 2.121 60 A HA 0.467 4.790 4.320 0.004 0.000 0.218 60 A C 1.635 179.422 177.584 0.339 0.000 1.154 60 A CA 0.809 52.964 52.037 0.197 0.000 0.679 60 A CB -1.303 17.726 19.000 0.048 0.000 0.795 60 A HN 1.439 nan 8.150 nan 0.000 0.458 61 G N -0.914 108.097 108.800 0.352 0.000 2.593 61 G HA2 -0.168 3.794 3.960 0.004 0.000 0.237 61 G HA3 -0.168 3.794 3.960 0.004 0.000 0.237 61 G C -2.525 172.567 174.900 0.320 0.000 1.312 61 G CA -0.171 45.148 45.100 0.364 0.000 0.896 61 G HN 0.532 nan 8.290 nan 0.000 0.574 62 P HA 0.280 nan 4.420 nan 0.000 0.282 62 P C -0.197 176.976 177.300 -0.213 0.000 1.287 62 P CA -0.456 62.623 63.100 -0.034 0.000 0.792 62 P CB 0.377 32.010 31.700 -0.113 0.000 1.163 63 H N -0.863 117.878 119.070 -0.548 0.000 2.897 63 H HA 0.015 4.574 4.556 0.004 0.000 0.347 63 H C 0.057 175.171 175.328 -0.358 0.000 1.068 63 H CA -0.565 55.144 56.048 -0.565 0.000 1.426 63 H CB 0.001 29.514 29.762 -0.414 0.000 1.410 63 H HN 0.292 nan 8.280 nan 0.000 0.597 64 F N 3.597 123.397 119.950 -0.250 0.000 2.571 64 F HA -0.011 4.518 4.527 0.004 0.000 0.384 64 F C 0.192 175.843 175.800 -0.250 0.000 1.058 64 F CA -0.491 57.355 58.000 -0.257 0.000 1.200 64 F CB -0.091 38.791 39.000 -0.195 0.000 1.077 64 F HN 0.492 nan 8.300 nan 0.000 0.558 65 N N 7.996 126.344 118.700 -0.587 0.000 2.697 65 N HA 0.290 5.033 4.740 0.004 0.000 0.253 65 N C -2.123 173.045 175.510 -0.570 0.000 1.604 65 N CA -1.417 51.294 53.050 -0.565 0.000 0.772 65 N CB 0.597 38.773 38.487 -0.518 0.000 1.267 65 N HN 0.264 nan 8.380 nan 0.000 0.510 66 P HA -0.038 nan 4.420 nan 0.000 0.220 66 P C 0.497 177.477 177.300 -0.533 0.000 1.148 66 P CA 0.838 63.494 63.100 -0.740 0.000 0.803 66 P CB 0.008 31.103 31.700 -1.008 0.000 0.782 67 F N 0.233 120.072 119.950 -0.186 0.000 2.765 67 F HA 0.253 4.782 4.527 0.004 0.000 0.302 67 F C 1.040 176.800 175.800 -0.067 0.000 1.111 67 F CA -0.614 57.324 58.000 -0.103 0.000 1.359 67 F CB -0.791 38.153 39.000 -0.093 0.000 1.097 67 F HN -0.148 nan 8.300 nan 0.000 0.577 68 K N 0.666 121.086 120.400 0.033 0.000 3.257 68 K HA -0.193 4.130 4.320 0.004 0.000 0.270 68 K C -0.270 176.377 176.600 0.079 0.000 0.984 68 K CA 0.340 56.647 56.287 0.033 0.000 0.739 68 K CB -1.138 31.377 32.500 0.024 0.000 1.351 68 K HN 0.122 nan 8.250 nan 0.000 0.463 69 K N 0.436 120.913 120.400 0.128 0.000 2.168 69 K HA 0.345 4.667 4.320 0.004 0.000 0.239 69 K C 0.871 177.544 176.600 0.123 0.000 0.999 69 K CA -0.411 55.939 56.287 0.105 0.000 0.900 69 K CB 0.978 33.531 32.500 0.088 0.000 1.111 69 K HN 0.283 nan 8.250 nan 0.000 0.452 70 T N -1.951 112.597 114.554 -0.009 0.000 2.849 70 T HA 0.119 4.472 4.350 0.004 0.000 0.284 70 T C 0.300 174.730 174.700 -0.449 0.000 1.004 70 T CA -0.443 61.604 62.100 -0.088 0.000 1.021 70 T CB 0.507 69.339 68.868 -0.060 0.000 1.013 70 T HN 0.529 nan 8.240 nan 0.000 0.527 71 H N -0.323 118.335 119.070 -0.686 0.000 2.848 71 H HA 0.519 5.077 4.556 0.004 0.000 0.341 71 H C 0.461 175.585 175.328 -0.339 0.000 1.060 71 H CA 1.324 56.900 56.048 -0.787 0.000 1.444 71 H CB -0.169 29.361 29.762 -0.387 0.000 1.446 71 H HN 1.031 nan 8.280 nan 0.000 0.583 72 G N 1.931 110.212 108.800 -0.864 0.000 2.749 72 G HA2 0.586 4.549 3.960 0.004 0.000 0.300 72 G HA3 0.586 4.549 3.960 0.004 0.000 0.300 72 G C -1.279 173.359 174.900 -0.436 0.000 1.352 72 G CA -0.460 44.351 45.100 -0.482 0.000 0.789 72 G HN 0.882 nan 8.290 nan 0.000 0.509 73 A N -0.239 122.453 122.820 -0.214 0.000 2.304 73 A HA 0.693 5.016 4.320 0.004 0.000 0.271 73 A C -1.267 176.246 177.584 -0.118 0.000 1.091 73 A CA -1.008 50.949 52.037 -0.134 0.000 0.812 73 A CB 0.722 19.674 19.000 -0.079 0.000 1.056 73 A HN 0.308 nan 8.150 nan 0.000 0.489 74 P HA -0.144 nan 4.420 nan 0.000 0.216 74 P C 1.356 178.628 177.300 -0.046 0.000 1.150 74 P CA 2.263 65.319 63.100 -0.073 0.000 0.837 74 P CB -0.001 31.622 31.700 -0.128 0.000 0.786 75 T N -5.354 109.170 114.554 -0.050 0.000 3.148 75 T HA 0.050 4.403 4.350 0.004 0.000 0.253 75 T C 0.494 175.174 174.700 -0.033 0.000 1.134 75 T CA -0.036 62.046 62.100 -0.030 0.000 1.051 75 T CB -0.632 68.220 68.868 -0.025 0.000 0.959 75 T HN -0.071 nan 8.240 nan 0.000 0.525 76 D N 1.833 122.202 120.400 -0.051 0.000 2.341 76 D HA 0.222 4.865 4.640 0.004 0.000 0.245 76 D C 1.061 177.334 176.300 -0.046 0.000 1.106 76 D CA -0.344 53.623 54.000 -0.055 0.000 0.905 76 D CB 1.245 41.995 40.800 -0.083 0.000 1.202 76 D HN 0.287 nan 8.370 nan 0.000 0.426 77 E N 0.117 120.294 120.200 -0.040 0.000 2.107 77 E HA -0.029 4.324 4.350 0.004 0.000 0.191 77 E C 0.151 176.727 176.600 -0.040 0.000 0.982 77 E CA 0.635 57.014 56.400 -0.035 0.000 0.809 77 E CB 0.372 30.052 29.700 -0.034 0.000 0.756 77 E HN 0.164 nan 8.360 nan 0.000 0.459 78 V N 3.231 123.114 119.914 -0.052 0.000 2.339 78 V HA 0.218 4.340 4.120 0.004 0.000 0.261 78 V C -0.032 176.001 176.094 -0.101 0.000 1.058 78 V CA -0.058 62.206 62.300 -0.059 0.000 0.897 78 V CB 0.044 31.833 31.823 -0.056 0.000 1.052 78 V HN 0.245 nan 8.190 nan 0.000 0.480 79 R N 2.222 122.666 120.500 -0.095 0.000 2.728 79 R HA 0.547 4.889 4.340 0.004 0.000 0.274 79 R C -1.141 175.120 176.300 -0.064 0.000 1.030 79 R CA -1.079 54.918 56.100 -0.173 0.000 0.876 79 R CB 1.373 31.587 30.300 -0.144 0.000 1.259 79 R HN 0.565 nan 8.270 nan 0.000 0.468 80 H N -0.313 118.720 119.070 -0.062 0.000 2.562 80 H HA 0.136 4.694 4.556 0.004 0.000 0.352 80 H C 1.078 176.369 175.328 -0.062 0.000 1.125 80 H CA -0.683 55.330 56.048 -0.059 0.000 1.379 80 H CB 1.871 31.630 29.762 -0.005 0.000 1.464 80 H HN 0.281 nan 8.280 nan 0.000 0.563 81 V N 2.693 122.599 119.914 -0.014 0.000 2.324 81 V HA -0.246 3.876 4.120 0.004 0.000 0.250 81 V C 2.283 178.428 176.094 0.084 0.000 1.060 81 V CA 2.403 64.688 62.300 -0.024 0.000 1.042 81 V CB -0.692 30.954 31.823 -0.295 0.000 0.650 81 V HN 1.080 nan 8.190 nan 0.000 0.450 82 G N -0.789 108.073 108.800 0.104 0.000 2.848 82 G HA2 -0.080 3.883 3.960 0.004 0.000 0.208 82 G HA3 -0.080 3.883 3.960 0.004 0.000 0.208 82 G C 0.198 175.173 174.900 0.125 0.000 1.152 82 G CA -0.080 45.112 45.100 0.153 0.000 0.789 82 G HN 0.461 nan 8.290 nan 0.000 0.531 83 D N 0.784 121.256 120.400 0.119 0.000 2.342 83 D HA 0.204 4.847 4.640 0.004 0.000 0.260 83 D C 1.084 177.445 176.300 0.103 0.000 1.278 83 D CA 0.277 54.351 54.000 0.123 0.000 0.910 83 D CB 1.018 41.792 40.800 -0.043 0.000 1.079 83 D HN 0.165 nan 8.370 nan 0.000 0.496 84 M N 1.130 120.808 119.600 0.131 0.000 2.484 84 M HA 0.209 4.692 4.480 0.004 0.000 0.307 84 M C 1.223 177.507 176.300 -0.027 0.000 1.149 84 M CA -0.346 54.962 55.300 0.013 0.000 0.972 84 M CB 0.557 33.196 32.600 0.065 0.000 1.400 84 M HN 0.509 nan 8.290 nan 0.000 0.508 85 G N 2.208 111.042 108.800 0.056 0.000 2.574 85 G HA2 -0.249 3.714 3.960 0.004 0.000 0.286 85 G HA3 -0.249 3.714 3.960 0.004 0.000 0.286 85 G C -0.315 174.610 174.900 0.041 0.000 1.212 85 G CA -0.365 44.760 45.100 0.042 0.000 0.979 85 G HN 0.490 nan 8.290 nan 0.000 0.557 86 N N 0.213 118.911 118.700 -0.004 0.000 2.370 86 N HA 0.567 5.310 4.740 0.004 0.000 0.303 86 N C -0.015 175.445 175.510 -0.083 0.000 1.103 86 N CA 0.267 53.305 53.050 -0.020 0.000 0.848 86 N CB 2.067 40.553 38.487 -0.003 0.000 1.235 86 N HN 1.173 nan 8.380 nan 0.000 0.496 87 V N -0.966 118.857 119.914 -0.151 0.000 2.483 87 V HA 0.541 4.664 4.120 0.004 0.000 0.295 87 V C 0.087 176.132 176.094 -0.080 0.000 1.035 87 V CA -0.856 61.317 62.300 -0.212 0.000 0.896 87 V CB 1.272 32.729 31.823 -0.611 0.000 0.986 87 V HN 0.404 nan 8.190 nan 0.000 0.447 88 K N 3.019 123.416 120.400 -0.006 0.000 2.205 88 K HA 0.544 4.867 4.320 0.004 0.000 0.279 88 K C 0.320 176.928 176.600 0.014 0.000 1.027 88 K CA -0.122 56.169 56.287 0.008 0.000 0.932 88 K CB 1.376 33.888 32.500 0.021 0.000 1.032 88 K HN 1.016 nan 8.250 nan 0.000 0.466 89 T N -0.886 113.670 114.554 0.004 0.000 2.895 89 T HA 0.258 4.611 4.350 0.004 0.000 0.283 89 T C -0.100 174.603 174.700 0.005 0.000 1.014 89 T CA -1.121 60.982 62.100 0.004 0.000 1.037 89 T CB 1.266 70.133 68.868 -0.002 0.000 1.006 89 T HN 0.595 nan 8.240 nan 0.000 0.468 90 D N 0.804 121.206 120.400 0.004 0.000 2.469 90 D HA 0.108 4.750 4.640 0.004 0.000 0.278 90 D C 1.421 177.721 176.300 0.001 0.000 1.231 90 D CA -0.664 53.337 54.000 0.002 0.000 1.075 90 D CB 0.318 41.117 40.800 -0.002 0.000 1.121 90 D HN 0.643 nan 8.370 nan 0.000 0.571 91 E N -0.221 119.979 120.200 -0.000 0.000 2.338 91 E HA -0.206 4.147 4.350 0.004 0.000 0.197 91 E C 0.244 176.844 176.600 -0.000 0.000 1.007 91 E CA 0.918 57.318 56.400 0.000 0.000 0.849 91 E CB -0.805 28.895 29.700 -0.000 0.000 0.774 91 E HN 0.570 nan 8.360 nan 0.000 0.506 92 N N 0.090 118.790 118.700 -0.001 0.000 2.230 92 N HA 0.200 4.943 4.740 0.004 0.000 0.202 92 N C 0.617 176.126 175.510 -0.001 0.000 1.119 92 N CA 0.328 53.377 53.050 -0.001 0.000 0.851 92 N CB 1.045 39.530 38.487 -0.003 0.000 0.990 92 N HN 0.331 nan 8.380 nan 0.000 0.497 93 G N 0.368 109.168 108.800 0.000 0.000 2.143 93 G HA2 -0.251 3.712 3.960 0.004 0.000 0.248 93 G HA3 -0.251 3.712 3.960 0.004 0.000 0.248 93 G C -0.133 174.767 174.900 -0.000 0.000 0.991 93 G CA -0.050 45.050 45.100 0.000 0.000 0.689 93 G HN 0.158 nan 8.290 nan 0.000 0.522 94 V N 0.537 120.451 119.914 0.000 0.000 2.481 94 V HA 0.776 4.899 4.120 0.004 0.000 0.286 94 V C 0.627 176.727 176.094 0.010 0.000 1.042 94 V CA -0.061 62.240 62.300 0.001 0.000 0.928 94 V CB 1.656 33.476 31.823 -0.005 0.000 0.986 94 V HN 1.175 nan 8.190 nan 0.000 0.462 95 A N 5.240 128.077 122.820 0.027 0.000 2.304 95 A HA 0.812 5.135 4.320 0.004 0.000 0.314 95 A C -0.435 177.215 177.584 0.110 0.000 1.187 95 A CA -0.641 51.448 52.037 0.086 0.000 0.810 95 A CB 0.939 19.973 19.000 0.057 0.000 1.183 95 A HN 0.786 nan 8.150 nan 0.000 0.487 96 K N 2.303 122.703 120.400 0.000 0.000 2.525 96 K HA 0.667 4.990 4.320 0.004 0.000 0.254 96 K C -0.326 175.968 176.600 -0.511 0.000 0.934 96 K CA 0.029 56.144 56.287 -0.286 0.000 0.802 96 K CB 2.061 34.461 32.500 -0.167 0.000 1.295 96 K HN 1.420 nan 8.250 nan 0.000 0.433 97 G N 0.621 108.791 108.800 -1.050 0.000 2.321 97 G HA2 0.417 4.379 3.960 0.004 0.000 0.296 97 G HA3 0.417 4.379 3.960 0.004 0.000 0.296 97 G C -1.723 172.767 174.900 -0.682 0.000 1.287 97 G CA -0.258 44.427 45.100 -0.691 0.000 0.846 97 G HN 0.881 nan 8.290 nan 0.000 0.508 98 S N -1.410 114.185 115.700 -0.175 0.000 2.552 98 S HA 0.891 5.363 4.470 0.004 0.000 0.272 98 S C -1.080 173.614 174.600 0.157 0.000 1.150 98 S CA -0.393 57.758 58.200 -0.082 0.000 0.849 98 S CB 1.738 64.847 63.200 -0.151 0.000 1.113 98 S HN 2.211 nan 8.310 nan 0.000 0.458 99 F N -1.328 118.677 119.950 0.092 0.000 2.741 99 F HA 0.792 5.322 4.527 0.005 0.000 0.313 99 F C -1.360 174.491 175.800 0.084 0.000 1.153 99 F CA -1.180 56.875 58.000 0.092 0.000 0.931 99 F CB 1.050 40.128 39.000 0.130 0.000 1.335 99 F HN 0.636 nan 8.300 nan 0.000 0.460 100 K N 0.785 121.357 120.400 0.288 0.000 2.164 100 K HA 0.537 4.860 4.320 0.004 0.000 0.258 100 K C -1.840 174.944 176.600 0.306 0.000 0.951 100 K CA -0.737 55.660 56.287 0.184 0.000 0.844 100 K CB 2.092 34.664 32.500 0.121 0.000 1.099 100 K HN 0.799 nan 8.250 nan 0.000 0.435 101 D N -0.309 120.235 120.400 0.239 0.000 2.934 101 D HA 0.183 4.826 4.640 0.004 0.000 0.230 101 D C -0.267 176.133 176.300 0.167 0.000 1.204 101 D CA -0.335 53.815 54.000 0.251 0.000 0.873 101 D CB 1.809 42.826 40.800 0.363 0.000 1.645 101 D HN 0.274 nan 8.370 nan 0.000 0.502 102 S N 1.905 117.686 115.700 0.135 0.000 2.535 102 S HA 0.163 4.636 4.470 0.004 0.000 0.214 102 S C 1.429 176.095 174.600 0.110 0.000 0.980 102 S CA -0.159 58.104 58.200 0.105 0.000 0.907 102 S CB 0.139 63.384 63.200 0.076 0.000 0.790 102 S HN 0.517 nan 8.310 nan 0.000 0.510 103 L N 0.502 121.803 121.223 0.130 0.000 2.316 103 L HA 0.347 4.690 4.340 0.004 0.000 0.207 103 L C 0.179 177.146 176.870 0.161 0.000 1.070 103 L CA 0.475 55.402 54.840 0.145 0.000 0.820 103 L CB 0.072 42.215 42.059 0.139 0.000 0.992 103 L HN 0.209 nan 8.230 nan 0.000 0.466 104 I N 1.066 121.739 120.570 0.173 0.000 2.471 104 I HA 0.028 4.200 4.170 0.004 0.000 0.286 104 I C -0.134 176.067 176.117 0.140 0.000 1.079 104 I CA 0.578 61.986 61.300 0.178 0.000 1.398 104 I CB 0.496 38.635 38.000 0.232 0.000 1.403 104 I HN 0.061 nan 8.210 nan 0.000 0.530 105 K N 6.190 126.651 120.400 0.102 0.000 2.477 105 K HA 0.509 4.832 4.320 0.004 0.000 0.255 105 K C -0.243 176.358 176.600 0.001 0.000 0.952 105 K CA -0.777 55.550 56.287 0.067 0.000 0.826 105 K CB 2.415 34.965 32.500 0.082 0.000 1.331 105 K HN 0.460 nan 8.250 nan 0.000 0.437 106 L N 1.718 122.938 121.223 -0.006 0.000 2.693 106 L HA 0.387 4.729 4.340 0.004 0.000 0.235 106 L C -0.162 176.694 176.870 -0.024 0.000 1.127 106 L CA 0.117 54.927 54.840 -0.049 0.000 0.914 106 L CB 0.129 42.169 42.059 -0.032 0.000 1.193 106 L HN 0.427 nan 8.230 nan 0.000 0.502 107 I N -0.596 119.976 120.570 0.003 0.000 2.647 107 I HA 0.714 4.886 4.170 0.004 0.000 0.295 107 I C 0.410 176.542 176.117 0.026 0.000 1.078 107 I CA -0.685 60.622 61.300 0.012 0.000 1.048 107 I CB 2.035 40.047 38.000 0.020 0.000 1.239 107 I HN 0.053 nan 8.210 nan 0.000 0.421 108 G N 5.441 114.256 108.800 0.024 0.000 2.685 108 G HA2 -0.110 3.853 3.960 0.004 0.000 0.387 108 G HA3 -0.110 3.853 3.960 0.004 0.000 0.387 108 G C -2.243 172.682 174.900 0.042 0.000 1.324 108 G CA -0.367 44.757 45.100 0.038 0.000 0.878 108 G HN 0.501 nan 8.290 nan 0.000 0.527 109 P HA -0.056 nan 4.420 nan 0.000 0.222 109 P C 1.419 178.769 177.300 0.083 0.000 1.147 109 P CA 2.366 65.503 63.100 0.061 0.000 0.790 109 P CB -0.156 31.587 31.700 0.071 0.000 0.780 110 T N -4.536 110.084 114.554 0.110 0.000 3.145 110 T HA 0.160 4.513 4.350 0.004 0.000 0.255 110 T C 0.748 175.552 174.700 0.173 0.000 1.039 110 T CA -0.389 61.825 62.100 0.190 0.000 0.928 110 T CB -0.714 68.237 68.868 0.137 0.000 1.029 110 T HN -0.025 nan 8.240 nan 0.000 0.554 111 S N 1.422 117.148 115.700 0.045 0.000 2.558 111 S HA 0.090 4.562 4.470 0.004 0.000 0.291 111 S C 1.421 175.917 174.600 -0.173 0.000 1.306 111 S CA -0.029 58.146 58.200 -0.042 0.000 1.056 111 S CB 0.516 63.681 63.200 -0.059 0.000 0.836 111 S HN 0.653 nan 8.310 nan 0.000 0.504 112 V N 3.722 123.500 119.914 -0.228 0.000 3.649 112 V HA 0.345 4.467 4.120 0.004 0.000 0.275 112 V C 0.527 176.402 176.094 -0.366 0.000 1.281 112 V CA -0.188 61.880 62.300 -0.386 0.000 1.143 112 V CB -0.340 31.259 31.823 -0.373 0.000 0.892 112 V HN 0.549 nan 8.190 nan 0.000 0.441 113 V N 2.850 122.601 119.914 -0.271 0.000 2.540 113 V HA 0.529 4.652 4.120 0.004 0.000 0.297 113 V C 1.654 177.639 176.094 -0.181 0.000 1.024 113 V CA 1.464 63.636 62.300 -0.212 0.000 1.105 113 V CB -0.122 31.618 31.823 -0.138 0.000 0.938 113 V HN 0.911 nan 8.190 nan 0.000 0.482 114 G N 4.422 113.131 108.800 -0.151 0.000 2.175 114 G HA2 -0.204 3.759 3.960 0.004 0.000 0.244 114 G HA3 -0.204 3.759 3.960 0.004 0.000 0.244 114 G C 0.412 175.237 174.900 -0.124 0.000 0.982 114 G CA 0.291 45.325 45.100 -0.110 0.000 0.641 114 G HN 0.611 nan 8.290 nan 0.000 0.527 115 R N -0.209 120.173 120.500 -0.197 0.000 2.751 115 R HA 0.812 5.155 4.340 0.004 0.000 0.217 115 R C -0.148 176.082 176.300 -0.116 0.000 1.436 115 R CA -0.145 55.831 56.100 -0.206 0.000 1.006 115 R CB 0.531 30.587 30.300 -0.406 0.000 2.065 115 R HN 0.175 nan 8.270 nan 0.000 0.525 116 S N -0.314 115.340 115.700 -0.076 0.000 2.599 116 S HA 0.456 4.929 4.470 0.004 0.000 0.287 116 S C -1.074 173.534 174.600 0.014 0.000 1.105 116 S CA -0.772 57.419 58.200 -0.015 0.000 0.899 116 S CB 2.419 65.626 63.200 0.012 0.000 1.100 116 S HN 0.207 nan 8.310 nan 0.000 0.482 117 V N 2.208 122.138 119.914 0.027 0.000 2.513 117 V HA 0.626 4.749 4.120 0.004 0.000 0.299 117 V C -0.692 175.390 176.094 -0.019 0.000 1.035 117 V CA -0.512 61.802 62.300 0.024 0.000 0.889 117 V CB 1.682 33.557 31.823 0.088 0.000 0.988 117 V HN 0.662 nan 8.190 nan 0.000 0.440 118 V N 5.671 125.554 119.914 -0.053 0.000 2.588 118 V HA 0.526 4.649 4.120 0.004 0.000 0.304 118 V C -0.647 175.425 176.094 -0.038 0.000 1.042 118 V CA -0.620 61.587 62.300 -0.154 0.000 0.877 118 V CB 1.981 33.510 31.823 -0.491 0.000 0.996 118 V HN 0.727 nan 8.190 nan 0.000 0.425 119 I N 4.448 124.999 120.570 -0.031 0.000 2.354 119 I HA 0.493 4.666 4.170 0.004 0.000 0.292 119 I C 0.012 176.067 176.117 -0.103 0.000 0.989 119 I CA 0.238 61.580 61.300 0.071 0.000 1.188 119 I CB 0.888 38.938 38.000 0.082 0.000 1.342 119 I HN 0.615 nan 8.210 nan 0.000 0.457 120 H N 5.570 124.674 119.070 0.057 0.000 2.495 120 H HA 0.464 5.022 4.556 0.004 0.000 0.350 120 H C 0.369 175.722 175.328 0.042 0.000 1.202 120 H CA -0.041 56.047 56.048 0.066 0.000 1.322 120 H CB 1.753 31.583 29.762 0.113 0.000 1.544 120 H HN 0.728 nan 8.280 nan 0.000 0.565 121 A N 1.767 124.688 122.820 0.169 0.000 2.178 121 A HA 0.209 4.532 4.320 0.004 0.000 0.211 121 A C 1.209 178.851 177.584 0.097 0.000 1.157 121 A CA 0.791 52.888 52.037 0.099 0.000 0.780 121 A CB 0.053 19.097 19.000 0.074 0.000 0.828 121 A HN 0.657 nan 8.150 nan 0.000 0.476 122 G N -1.473 107.406 108.800 0.131 0.000 2.788 122 G HA2 0.493 4.455 3.960 0.004 0.000 0.293 122 G HA3 0.493 4.455 3.960 0.004 0.000 0.293 122 G C -0.815 174.132 174.900 0.079 0.000 1.305 122 G CA -0.558 44.594 45.100 0.087 0.000 1.005 122 G HN 0.244 nan 8.290 nan 0.000 0.496 123 Q N -0.117 119.715 119.800 0.053 0.000 2.293 123 Q HA 0.227 4.570 4.340 0.004 0.000 0.251 123 Q C -0.964 175.068 176.000 0.052 0.000 0.930 123 Q CA -0.526 55.306 55.803 0.047 0.000 0.893 123 Q CB 1.093 29.852 28.738 0.035 0.000 1.215 123 Q HN 0.445 nan 8.270 nan 0.000 0.425 124 D N 2.421 122.867 120.400 0.077 0.000 2.295 124 D HA -0.011 4.632 4.640 0.004 0.000 0.248 124 D C -0.091 176.273 176.300 0.107 0.000 1.154 124 D CA -0.325 53.748 54.000 0.122 0.000 0.857 124 D CB 1.115 42.058 40.800 0.238 0.000 1.117 124 D HN 0.667 nan 8.370 nan 0.000 0.468 125 D N 3.916 124.368 120.400 0.087 0.000 2.349 125 D HA -0.075 4.567 4.640 0.004 0.000 0.224 125 D C 1.204 177.558 176.300 0.090 0.000 1.029 125 D CA -0.068 53.972 54.000 0.068 0.000 0.879 125 D CB -0.533 40.289 40.800 0.038 0.000 0.906 125 D HN 0.568 nan 8.370 nan 0.000 0.528 126 L N -1.373 119.948 121.223 0.162 0.000 4.040 126 L HA -0.233 4.110 4.340 0.004 0.000 0.410 126 L C 1.317 178.231 176.870 0.072 0.000 1.187 126 L CA 0.198 55.102 54.840 0.107 0.000 0.956 126 L CB -2.200 39.875 42.059 0.026 0.000 2.022 126 L HN 0.417 nan 8.230 nan 0.000 0.897 127 G N -0.488 108.431 108.800 0.199 0.000 2.148 127 G HA2 -0.341 3.622 3.960 0.004 0.000 0.254 127 G HA3 -0.341 3.622 3.960 0.004 0.000 0.254 127 G C 0.556 175.478 174.900 0.036 0.000 0.981 127 G CA 0.741 45.913 45.100 0.121 0.000 0.670 127 G HN 0.515 nan 8.290 nan 0.000 0.528 128 K N 0.351 120.770 120.400 0.032 0.000 2.397 128 K HA 0.411 4.734 4.320 0.004 0.000 0.202 128 K C 1.632 178.238 176.600 0.011 0.000 1.022 128 K CA 0.319 56.614 56.287 0.012 0.000 1.141 128 K CB 0.694 33.199 32.500 0.007 0.000 0.857 128 K HN 0.426 nan 8.250 nan 0.000 0.514 129 G N 0.172 108.980 108.800 0.014 0.000 2.580 129 G HA2 -0.061 3.901 3.960 0.004 0.000 0.278 129 G HA3 -0.061 3.901 3.960 0.004 0.000 0.278 129 G C -0.187 174.713 174.900 0.001 0.000 1.212 129 G CA -0.412 44.692 45.100 0.006 0.000 0.939 129 G HN 0.138 nan 8.290 nan 0.000 0.513 130 D N -0.643 119.756 120.400 -0.001 0.000 2.323 130 D HA 0.026 4.668 4.640 0.004 0.000 0.239 130 D C 0.622 176.919 176.300 -0.005 0.000 1.129 130 D CA 0.404 54.402 54.000 -0.002 0.000 0.865 130 D CB 0.028 40.827 40.800 -0.002 0.000 0.913 130 D HN 0.395 nan 8.370 nan 0.000 0.517 131 T N -2.976 111.574 114.554 -0.007 0.000 2.930 131 T HA 0.336 4.689 4.350 0.004 0.000 0.290 131 T C 0.966 175.658 174.700 -0.014 0.000 1.052 131 T CA -0.762 61.332 62.100 -0.010 0.000 1.017 131 T CB 1.762 70.622 68.868 -0.014 0.000 1.137 131 T HN -0.294 nan 8.240 nan 0.000 0.511 132 E N 0.282 120.473 120.200 -0.015 0.000 2.150 132 E HA -0.056 4.297 4.350 0.004 0.000 0.193 132 E C 1.836 178.420 176.600 -0.027 0.000 0.985 132 E CA 0.831 57.221 56.400 -0.016 0.000 0.814 132 E CB -0.151 29.540 29.700 -0.014 0.000 0.752 132 E HN 0.801 nan 8.360 nan 0.000 0.466 133 E N 0.298 120.478 120.200 -0.033 0.000 2.150 133 E HA -0.135 4.218 4.350 0.004 0.000 0.193 133 E C 1.952 178.506 176.600 -0.078 0.000 0.985 133 E CA 1.152 57.519 56.400 -0.055 0.000 0.814 133 E CB -0.334 29.339 29.700 -0.045 0.000 0.752 133 E HN 0.122 nan 8.360 nan 0.000 0.466 134 S N -0.598 115.072 115.700 -0.050 0.000 2.382 134 S HA -0.081 4.391 4.470 0.004 0.000 0.228 134 S C 1.671 176.256 174.600 -0.025 0.000 1.027 134 S CA 1.043 59.218 58.200 -0.041 0.000 0.991 134 S CB -0.245 62.952 63.200 -0.006 0.000 0.823 134 S HN 0.393 nan 8.310 nan 0.000 0.469 135 L N 0.156 121.370 121.223 -0.015 0.000 2.610 135 L HA 0.105 4.448 4.340 0.004 0.000 0.232 135 L C 2.168 179.045 176.870 0.012 0.000 1.149 135 L CA 0.560 55.404 54.840 0.007 0.000 0.872 135 L CB -0.170 41.888 42.059 -0.003 0.000 0.992 135 L HN 0.275 nan 8.230 nan 0.000 0.447 136 K N -0.670 119.694 120.400 -0.061 0.000 2.312 136 K HA 0.082 4.405 4.320 0.004 0.000 0.206 136 K C 1.756 178.147 176.600 -0.348 0.000 1.121 136 K CA 1.247 57.478 56.287 -0.093 0.000 0.923 136 K CB 0.335 32.764 32.500 -0.118 0.000 1.162 136 K HN 0.210 nan 8.250 nan 0.000 0.478 137 T N -3.277 110.986 114.554 -0.484 0.000 3.004 137 T HA 0.229 4.582 4.350 0.004 0.000 0.266 137 T C 1.268 175.511 174.700 -0.761 0.000 0.986 137 T CA 0.443 62.124 62.100 -0.699 0.000 0.902 137 T CB 1.009 69.661 68.868 -0.359 0.000 1.118 137 T HN 0.324 nan 8.240 nan 0.000 0.522 138 G N 2.648 111.036 108.800 -0.686 0.000 2.155 138 G HA2 -0.339 3.623 3.960 0.004 0.000 0.257 138 G HA3 -0.339 3.623 3.960 0.004 0.000 0.257 138 G C 0.403 175.216 174.900 -0.145 0.000 0.983 138 G CA 0.132 45.017 45.100 -0.359 0.000 0.676 138 G HN 0.642 nan 8.290 nan 0.000 0.528 139 N N -2.087 116.521 118.700 -0.152 0.000 2.725 139 N HA -0.271 4.472 4.740 0.004 0.000 0.249 139 N C 1.451 176.932 175.510 -0.048 0.000 1.103 139 N CA 1.479 54.486 53.050 -0.073 0.000 0.707 139 N CB -1.326 37.140 38.487 -0.035 0.000 1.043 139 N HN 1.542 nan 8.380 nan 0.000 0.553 140 A N -0.140 122.622 122.820 -0.097 0.000 2.168 140 A HA 0.385 4.707 4.320 0.004 0.000 0.215 140 A C 1.601 179.200 177.584 0.025 0.000 1.152 140 A CA 1.814 53.799 52.037 -0.087 0.000 0.716 140 A CB -0.227 18.606 19.000 -0.278 0.000 0.794 140 A HN 1.213 nan 8.150 nan 0.000 0.465 141 G N -0.971 107.865 108.800 0.059 0.000 2.553 141 G HA2 -0.166 3.797 3.960 0.004 0.000 0.242 141 G HA3 -0.166 3.797 3.960 0.004 0.000 0.242 141 G C -2.519 172.550 174.900 0.282 0.000 1.277 141 G CA -0.339 44.846 45.100 0.141 0.000 0.910 141 G HN 0.399 nan 8.290 nan 0.000 0.576 142 P HA 0.311 nan 4.420 nan 0.000 0.270 142 P C -0.098 177.275 177.300 0.122 0.000 1.221 142 P CA 0.305 63.493 63.100 0.148 0.000 0.788 142 P CB 0.171 31.920 31.700 0.082 0.000 0.904 143 R N 2.393 122.884 120.500 -0.014 0.000 2.505 143 R HA 0.208 4.550 4.340 0.004 0.000 0.284 143 R C -1.589 174.649 176.300 -0.102 0.000 1.324 143 R CA -1.286 54.702 56.100 -0.188 0.000 1.432 143 R CB 0.599 30.766 30.300 -0.222 0.000 1.107 143 R HN 0.453 nan 8.270 nan 0.000 0.587 144 P HA -0.118 nan 4.420 nan 0.000 0.220 144 P C -0.040 177.237 177.300 -0.038 0.000 1.148 144 P CA 1.077 64.157 63.100 -0.033 0.000 0.803 144 P CB 0.489 32.181 31.700 -0.012 0.000 0.782 145 A N -1.126 121.659 122.820 -0.058 0.000 2.587 145 A HA 0.664 4.986 4.320 0.004 0.000 0.293 145 A C -0.799 176.751 177.584 -0.056 0.000 1.087 145 A CA -0.223 51.791 52.037 -0.039 0.000 0.692 145 A CB 1.185 20.180 19.000 -0.010 0.000 1.291 145 A HN 0.361 nan 8.150 nan 0.000 0.407 146 c N -1.112 117.467 118.600 -0.035 0.000 3.312 146 c HA 1.019 5.591 4.570 0.004 0.000 0.332 146 c C -0.040 174.050 174.090 -0.001 0.000 1.340 146 c CA -0.114 56.193 56.329 -0.037 0.000 1.265 146 c CB 1.203 43.660 42.510 -0.088 0.000 1.563 146 c HN 2.354 nan 8.230 nan 0.000 0.471 147 G N 0.190 108.999 108.800 0.014 0.000 2.742 147 G HA2 0.617 4.580 3.960 0.004 0.000 0.296 147 G HA3 0.617 4.580 3.960 0.004 0.000 0.296 147 G C -1.444 173.473 174.900 0.028 0.000 1.436 147 G CA -0.493 44.624 45.100 0.029 0.000 0.928 147 G HN 1.244 nan 8.290 nan 0.000 0.520 148 V N 2.105 122.029 119.914 0.018 0.000 2.614 148 V HA 0.225 4.348 4.120 0.004 0.000 0.291 148 V C 0.647 176.744 176.094 0.004 0.000 1.049 148 V CA -0.175 62.127 62.300 0.003 0.000 1.038 148 V CB 1.170 32.992 31.823 -0.001 0.000 0.980 148 V HN 0.543 nan 8.190 nan 0.000 0.481 149 I N 4.482 125.030 120.570 -0.036 0.000 2.379 149 I HA 0.419 4.591 4.170 0.004 0.000 0.290 149 I C 0.947 177.025 176.117 -0.065 0.000 1.063 149 I CA 0.503 61.766 61.300 -0.061 0.000 1.351 149 I CB 0.561 38.422 38.000 -0.231 0.000 1.410 149 I HN 0.729 nan 8.210 nan 0.000 0.505 150 G N 6.729 115.519 108.800 -0.017 0.000 2.454 150 G HA2 0.492 4.455 3.960 0.004 0.000 0.329 150 G HA3 0.492 4.455 3.960 0.004 0.000 0.329 150 G C -0.863 174.031 174.900 -0.009 0.000 1.177 150 G CA -0.675 44.415 45.100 -0.017 0.000 0.951 150 G HN 0.396 nan 8.290 nan 0.000 0.485 151 L N 0.979 122.193 121.223 -0.015 0.000 2.380 151 L HA 0.584 4.927 4.340 0.004 0.000 0.273 151 L C 0.354 177.230 176.870 0.010 0.000 1.138 151 L CA 0.350 55.187 54.840 -0.007 0.000 0.832 151 L CB 1.418 43.468 42.059 -0.015 0.000 1.124 151 L HN 0.669 nan 8.230 nan 0.000 0.454 152 T N 4.412 118.979 114.554 0.020 0.000 2.590 152 T HA 0.505 4.857 4.350 0.004 0.000 0.282 152 T C -0.860 173.852 174.700 0.020 0.000 0.989 152 T CA -0.382 61.732 62.100 0.022 0.000 1.091 152 T CB 1.599 70.487 68.868 0.032 0.000 1.460 152 T HN 0.964 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 4.743 4.740 0.004 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 0.011 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667