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 3cng_1_C DATA FIRST_RESID 2 DATA SEQUENCE KFCSQCGGEV ILRIPEGDTL PRYICPKCHT IHYQNPKVIV GCIPEWENKV DATA SEQUENCE LLCKRAIAPY RGKWTLPAGF XENNETLVQG AARETLEEAN ARVEIRELYA DATA SEQUENCE VYSLPHISQV YXLFRAKLLD LDFFPGIESL EVRLFGEQEI PWNDIAFRVI DATA SEQUENCE HDPLKRYXEE RHHGQPAFHL GIINKPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.201 176.600 -0.664 0.000 0.988 2 K CA 0.000 56.069 56.287 -0.363 0.000 0.838 2 K CB 0.000 32.424 32.500 -0.126 0.000 1.064 3 F N 0.426 120.247 119.950 -0.216 0.000 2.603 3 F HA 0.429 4.956 4.527 -0.000 0.000 0.317 3 F C -0.241 175.397 175.800 -0.269 0.000 1.066 3 F CA -1.229 56.657 58.000 -0.190 0.000 0.941 3 F CB 1.475 40.395 39.000 -0.133 0.000 1.291 3 F HN -0.077 nan 8.300 nan 0.000 0.472 4 C N 1.754 121.023 119.300 -0.052 0.000 2.347 4 C HA 0.377 4.837 4.460 -0.001 0.000 0.353 4 C C 1.536 176.483 174.990 -0.073 0.000 1.273 4 C CA 0.016 58.908 59.018 -0.209 0.000 1.861 4 C CB -0.501 27.196 27.740 -0.071 0.000 2.420 4 C HN 0.926 nan 8.230 nan 0.000 0.542 5 S N 3.879 119.523 115.700 -0.093 0.000 2.481 5 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 5 S C 1.368 175.994 174.600 0.043 0.000 0.996 5 S CA 0.781 58.977 58.200 -0.006 0.000 0.942 5 S CB -0.172 63.034 63.200 0.010 0.000 0.768 5 S HN 0.900 nan 8.310 nan 0.000 0.520 6 Q N 0.801 120.656 119.800 0.092 0.000 2.165 6 Q HA 0.143 4.483 4.340 -0.001 0.000 0.197 6 Q C 2.505 178.533 176.000 0.047 0.000 0.952 6 Q CA 1.488 57.338 55.803 0.079 0.000 0.848 6 Q CB -0.356 28.447 28.738 0.108 0.000 0.931 6 Q HN 0.879 nan 8.270 nan 0.000 0.470 7 C N -3.358 115.970 119.300 0.047 0.000 3.580 7 C HA 0.685 5.145 4.460 -0.001 0.000 0.337 7 C C 1.567 176.574 174.990 0.029 0.000 1.412 7 C CA 0.431 59.467 59.018 0.030 0.000 1.797 7 C CB 0.470 28.225 27.740 0.024 0.000 2.470 7 C HN 0.552 nan 8.230 nan 0.000 0.691 8 G N 0.928 109.753 108.800 0.041 0.000 2.179 8 G HA2 0.031 3.991 3.960 -0.001 0.000 0.260 8 G HA3 0.031 3.991 3.960 -0.001 0.000 0.260 8 G C 0.550 175.555 174.900 0.175 0.000 0.977 8 G CA 0.371 45.510 45.100 0.063 0.000 0.641 8 G HN 1.319 nan 8.290 nan 0.000 0.533 9 G N 0.105 108.975 108.800 0.118 0.000 2.594 9 G HA2 0.491 4.450 3.960 -0.001 0.000 0.243 9 G HA3 0.491 4.450 3.960 -0.001 0.000 0.243 9 G C 0.294 175.241 174.900 0.079 0.000 1.229 9 G CA 0.365 45.529 45.100 0.107 0.000 0.843 9 G HN 1.028 nan 8.290 nan 0.000 0.578 10 E N -0.393 119.766 120.200 -0.067 0.000 2.360 10 E HA 0.293 4.642 4.350 -0.001 0.000 0.269 10 E C 0.314 176.757 176.600 -0.261 0.000 1.022 10 E CA -0.830 55.319 56.400 -0.419 0.000 0.887 10 E CB 1.112 30.513 29.700 -0.499 0.000 0.990 10 E HN 0.371 nan 8.360 nan 0.000 0.426 11 V N 2.408 122.142 119.914 -0.300 0.000 2.837 11 V HA 0.662 4.782 4.120 -0.001 0.000 0.310 11 V C 0.327 176.387 176.094 -0.056 0.000 1.059 11 V CA -0.789 61.425 62.300 -0.143 0.000 1.004 11 V CB 0.842 32.569 31.823 -0.161 0.000 1.045 11 V HN 0.755 nan 8.190 nan 0.000 0.465 12 I N 0.011 120.611 120.570 0.049 0.000 2.934 12 I HA 0.609 4.779 4.170 -0.001 0.000 0.306 12 I C -1.314 174.857 176.117 0.090 0.000 1.110 12 I CA -1.167 60.173 61.300 0.067 0.000 1.019 12 I CB 2.130 40.132 38.000 0.003 0.000 1.227 12 I HN 0.448 nan 8.210 nan 0.000 0.434 13 L N 4.219 125.439 121.223 -0.004 0.000 2.290 13 L HA 0.598 4.938 4.340 -0.001 0.000 0.284 13 L C -0.127 176.688 176.870 -0.091 0.000 1.078 13 L CA 0.210 54.956 54.840 -0.158 0.000 0.815 13 L CB 0.559 42.478 42.059 -0.234 0.000 1.162 13 L HN 0.640 nan 8.230 nan 0.000 0.435 14 R N 3.903 124.348 120.500 -0.091 0.000 2.643 14 R HA 0.484 4.824 4.340 -0.001 0.000 0.269 14 R C -0.993 175.275 176.300 -0.054 0.000 1.037 14 R CA -0.695 55.373 56.100 -0.054 0.000 0.894 14 R CB 1.784 32.069 30.300 -0.025 0.000 1.238 14 R HN 0.482 nan 8.270 nan 0.000 0.459 15 I N 4.181 124.728 120.570 -0.037 0.000 2.379 15 I HA 0.200 4.369 4.170 -0.001 0.000 0.290 15 I C -1.660 174.450 176.117 -0.012 0.000 1.063 15 I CA -1.663 59.621 61.300 -0.026 0.000 1.351 15 I CB 0.745 38.733 38.000 -0.020 0.000 1.410 15 I HN 0.136 nan 8.210 nan 0.000 0.505 16 P HA 0.027 nan 4.420 nan 0.000 0.269 16 P C -0.403 176.903 177.300 0.010 0.000 1.215 16 P CA -0.394 62.711 63.100 0.008 0.000 0.780 16 P CB 0.491 32.205 31.700 0.024 0.000 0.898 17 E N 0.916 121.122 120.200 0.011 0.000 2.415 17 E HA 0.311 4.660 4.350 -0.001 0.000 0.260 17 E C 1.217 177.824 176.600 0.013 0.000 1.016 17 E CA 1.408 57.813 56.400 0.009 0.000 0.924 17 E CB -0.670 29.034 29.700 0.008 0.000 0.961 17 E HN 0.681 nan 8.360 nan 0.000 0.459 18 G N 4.333 113.139 108.800 0.010 0.000 2.339 18 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.209 18 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.209 18 G C -0.025 174.882 174.900 0.012 0.000 1.015 18 G CA 0.003 45.110 45.100 0.011 0.000 0.635 18 G HN 0.599 nan 8.290 nan 0.000 0.499 19 D N -0.008 120.401 120.400 0.015 0.000 2.423 19 D HA 0.595 5.235 4.640 -0.001 0.000 0.255 19 D C 1.669 177.974 176.300 0.007 0.000 1.174 19 D CA 0.738 54.747 54.000 0.015 0.000 1.008 19 D CB 1.130 41.944 40.800 0.023 0.000 1.101 19 D HN 0.371 nan 8.370 nan 0.000 0.516 20 T N -2.930 111.627 114.554 0.006 0.000 2.959 20 T HA 0.285 4.634 4.350 -0.001 0.000 0.254 20 T C 0.635 175.332 174.700 -0.005 0.000 1.003 20 T CA -0.156 61.944 62.100 0.001 0.000 0.950 20 T CB 0.044 68.913 68.868 0.002 0.000 1.090 20 T HN 0.098 nan 8.240 nan 0.000 0.503 21 L N 3.333 124.554 121.223 -0.003 0.000 2.307 21 L HA 0.536 4.875 4.340 -0.001 0.000 0.284 21 L C -2.402 174.451 176.870 -0.029 0.000 1.023 21 L CA -2.761 52.071 54.840 -0.013 0.000 0.810 21 L CB 1.964 44.022 42.059 -0.001 0.000 1.231 21 L HN -0.026 nan 8.230 nan 0.000 0.423 22 P HA 0.195 nan 4.420 nan 0.000 0.271 22 P C -1.230 175.986 177.300 -0.139 0.000 1.218 22 P CA -0.387 62.652 63.100 -0.102 0.000 0.780 22 P CB 0.792 32.409 31.700 -0.137 0.000 0.901 23 R N 1.272 121.682 120.500 -0.150 0.000 2.888 23 R HA 0.422 4.761 4.340 -0.001 0.000 0.266 23 R C -0.480 175.694 176.300 -0.210 0.000 1.020 23 R CA -1.011 54.989 56.100 -0.167 0.000 0.963 23 R CB 0.048 30.290 30.300 -0.097 0.000 1.197 23 R HN 0.389 nan 8.270 nan 0.000 0.481 24 Y N 1.516 121.795 120.300 -0.036 0.000 2.436 24 Y HA 0.252 4.802 4.550 -0.000 0.000 0.336 24 Y C 0.851 176.744 175.900 -0.011 0.000 1.049 24 Y CA -0.390 57.694 58.100 -0.028 0.000 1.294 24 Y CB 0.214 38.661 38.460 -0.022 0.000 1.179 24 Y HN 0.451 nan 8.280 nan 0.000 0.520 25 I N 0.876 121.532 120.570 0.145 0.000 2.646 25 I HA 0.622 4.792 4.170 -0.001 0.000 0.299 25 I C -1.006 175.166 176.117 0.092 0.000 1.036 25 I CA -1.234 60.123 61.300 0.096 0.000 1.074 25 I CB 1.720 39.736 38.000 0.025 0.000 1.258 25 I HN 0.545 nan 8.210 nan 0.000 0.430 26 C N 7.242 126.597 119.300 0.092 0.000 2.264 26 C HA 0.642 5.101 4.460 -0.001 0.000 0.324 26 C C -1.381 173.542 174.990 -0.111 0.000 1.267 26 C CA -1.566 57.458 59.018 0.011 0.000 1.618 26 C CB 0.704 28.488 27.740 0.074 0.000 2.278 26 C HN 0.815 nan 8.230 nan 0.000 0.499 27 P HA -0.037 nan 4.420 nan 0.000 0.233 27 P C 1.158 178.144 177.300 -0.523 0.000 1.167 27 P CA 1.067 64.017 63.100 -0.249 0.000 0.770 27 P CB 0.052 31.709 31.700 -0.071 0.000 0.837 28 K N 0.307 120.503 120.400 -0.340 0.000 2.067 28 K HA -0.039 4.281 4.320 -0.001 0.000 0.203 28 K C 1.499 177.906 176.600 -0.321 0.000 1.048 28 K CA 1.560 57.692 56.287 -0.260 0.000 0.954 28 K CB -0.113 32.327 32.500 -0.100 0.000 0.737 28 K HN 0.218 nan 8.250 nan 0.000 0.444 29 C N -0.908 118.240 119.300 -0.253 0.000 3.038 29 C HA 0.411 4.870 4.460 -0.001 0.000 0.279 29 C C -0.205 174.746 174.990 -0.066 0.000 1.276 29 C CA -0.507 58.439 59.018 -0.120 0.000 1.697 29 C CB -1.547 26.184 27.740 -0.015 0.000 2.032 29 C HN 0.632 nan 8.230 nan 0.000 0.636 30 H N 2.009 121.089 119.070 0.017 0.000 2.756 30 H HA -0.125 4.430 4.556 -0.001 0.000 0.315 30 H C 0.314 175.632 175.328 -0.017 0.000 1.210 30 H CA 1.159 57.209 56.048 0.003 0.000 1.150 30 H CB -2.015 27.748 29.762 0.002 0.000 1.463 30 H HN 0.838 nan 8.280 nan 0.000 0.427 31 T N -1.908 112.651 114.554 0.007 0.000 2.924 31 T HA 0.729 5.079 4.350 -0.001 0.000 0.291 31 T C 0.322 174.933 174.700 -0.149 0.000 1.045 31 T CA -1.154 60.898 62.100 -0.080 0.000 1.015 31 T CB 2.405 71.182 68.868 -0.151 0.000 1.103 31 T HN 0.266 nan 8.240 nan 0.000 0.496 32 I N 2.120 122.532 120.570 -0.262 0.000 2.353 32 I HA 0.271 4.441 4.170 -0.001 0.000 0.293 32 I C 0.210 175.983 176.117 -0.574 0.000 0.992 32 I CA -0.959 60.106 61.300 -0.392 0.000 1.268 32 I CB 0.891 38.529 38.000 -0.604 0.000 1.387 32 I HN 0.601 nan 8.210 nan 0.000 0.478 33 H N 6.586 125.507 119.070 -0.247 0.000 2.741 33 H HA 0.239 4.795 4.556 -0.001 0.000 0.261 33 H C -0.911 174.358 175.328 -0.098 0.000 1.365 33 H CA -0.406 55.572 56.048 -0.118 0.000 1.266 33 H CB 0.130 29.878 29.762 -0.024 0.000 1.485 33 H HN 0.390 nan 8.280 nan 0.000 0.529 34 Y N 1.437 121.796 120.300 0.098 0.000 2.425 34 Y HA 0.033 4.583 4.550 -0.001 0.000 0.331 34 Y C 1.187 177.147 175.900 0.099 0.000 1.157 34 Y CA 0.169 58.319 58.100 0.084 0.000 1.372 34 Y CB 0.728 39.211 38.460 0.039 0.000 1.253 34 Y HN 0.392 nan 8.280 nan 0.000 0.536 35 Q N 2.469 122.425 119.800 0.259 0.000 2.235 35 Q HA 0.407 4.746 4.340 -0.001 0.000 0.256 35 Q C -1.038 175.045 176.000 0.139 0.000 0.951 35 Q CA -0.973 54.935 55.803 0.175 0.000 0.890 35 Q CB 1.557 30.393 28.738 0.162 0.000 1.279 35 Q HN 0.678 nan 8.270 nan 0.000 0.444 36 N N 1.295 120.052 118.700 0.096 0.000 2.238 36 N HA 0.447 5.187 4.740 -0.001 0.000 0.302 36 N C -2.676 172.867 175.510 0.056 0.000 1.072 36 N CA -1.349 51.742 53.050 0.068 0.000 0.792 36 N CB 1.191 39.710 38.487 0.053 0.000 1.425 36 N HN 0.287 nan 8.380 nan 0.000 0.478 37 P HA 0.136 nan 4.420 nan 0.000 0.269 37 P C -0.996 176.344 177.300 0.067 0.000 1.215 37 P CA -0.037 63.099 63.100 0.061 0.000 0.780 37 P CB 0.613 32.348 31.700 0.059 0.000 0.898 38 K N 0.567 121.025 120.400 0.097 0.000 2.221 38 K HA 0.469 4.788 4.320 -0.001 0.000 0.258 38 K C -0.923 175.766 176.600 0.150 0.000 0.944 38 K CA -0.988 55.380 56.287 0.137 0.000 0.823 38 K CB 1.686 34.304 32.500 0.197 0.000 1.113 38 K HN 0.103 nan 8.250 nan 0.000 0.431 39 V N 4.690 124.680 119.914 0.126 0.000 2.432 39 V HA 0.265 4.384 4.120 -0.001 0.000 0.275 39 V C 0.161 176.254 176.094 -0.002 0.000 1.043 39 V CA -0.530 61.804 62.300 0.057 0.000 0.925 39 V CB 0.608 32.465 31.823 0.056 0.000 0.985 39 V HN 0.619 nan 8.190 nan 0.000 0.466 40 I N 5.524 125.938 120.570 -0.260 0.000 2.336 40 I HA 0.436 4.606 4.170 -0.001 0.000 0.292 40 I C -0.450 175.437 176.117 -0.384 0.000 0.991 40 I CA -0.535 60.431 61.300 -0.556 0.000 1.227 40 I CB 1.776 39.017 38.000 -1.266 0.000 1.366 40 I HN 0.283 nan 8.210 nan 0.000 0.466 41 V N 5.368 125.163 119.914 -0.199 0.000 2.513 41 V HA 0.850 4.970 4.120 -0.001 0.000 0.299 41 V C 0.460 176.549 176.094 -0.008 0.000 1.035 41 V CA -0.289 62.003 62.300 -0.014 0.000 0.889 41 V CB 1.560 33.421 31.823 0.065 0.000 0.988 41 V HN 0.996 nan 8.190 nan 0.000 0.440 42 G N 1.508 110.370 108.800 0.103 0.000 2.870 42 G HA2 0.639 4.599 3.960 -0.001 0.000 0.299 42 G HA3 0.639 4.599 3.960 -0.001 0.000 0.299 42 G C -1.614 173.398 174.900 0.187 0.000 1.324 42 G CA -0.371 44.793 45.100 0.106 0.000 0.808 42 G HN 0.902 nan 8.290 nan 0.000 0.535 43 C N -0.332 119.039 119.300 0.117 0.000 2.985 43 C HA 0.696 5.156 4.460 -0.001 0.000 0.332 43 C C -1.046 173.964 174.990 0.033 0.000 1.164 43 C CA -0.718 58.360 59.018 0.099 0.000 1.347 43 C CB 0.356 28.121 27.740 0.043 0.000 1.764 43 C HN 0.591 nan 8.230 nan 0.000 0.489 44 I N 6.116 126.682 120.570 -0.007 0.000 2.442 44 I HA 0.291 4.460 4.170 -0.001 0.000 0.279 44 I C -2.208 173.874 176.117 -0.058 0.000 1.081 44 I CA -1.566 59.677 61.300 -0.095 0.000 1.197 44 I CB 1.094 38.910 38.000 -0.306 0.000 1.394 44 I HN 0.445 nan 8.210 nan 0.000 0.488 45 P HA 0.220 nan 4.420 nan 0.000 0.282 45 P C -0.951 176.368 177.300 0.031 0.000 1.274 45 P CA -0.181 62.913 63.100 -0.011 0.000 0.770 45 P CB 0.550 32.211 31.700 -0.064 0.000 0.867 46 E N 2.533 122.782 120.200 0.082 0.000 2.158 46 E HA 0.409 4.758 4.350 -0.001 0.000 0.271 46 E C -1.266 175.463 176.600 0.214 0.000 0.911 46 E CA -0.470 56.008 56.400 0.131 0.000 0.767 46 E CB 1.650 31.419 29.700 0.114 0.000 1.120 46 E HN 0.480 nan 8.360 nan 0.000 0.405 47 W N 5.365 126.686 121.300 0.034 0.000 2.554 47 W HA 0.174 4.834 4.660 -0.001 0.000 0.324 47 W C -0.163 176.384 176.519 0.048 0.000 1.018 47 W CA -0.445 56.927 57.345 0.046 0.000 1.243 47 W CB 0.514 30.012 29.460 0.065 0.000 1.345 47 W HN 0.696 nan 8.180 nan 0.000 0.441 48 E N 3.073 123.118 120.200 -0.259 0.000 3.213 48 E HA -0.384 3.966 4.350 -0.001 0.000 0.374 48 E C 0.038 176.639 176.600 0.002 0.000 1.500 48 E CA 1.839 58.156 56.400 -0.137 0.000 1.497 48 E CB -0.952 28.723 29.700 -0.042 0.000 1.692 48 E HN 0.662 nan 8.360 nan 0.000 0.494 49 N N 1.519 120.254 118.700 0.058 0.000 2.234 49 N HA 0.128 4.867 4.740 -0.001 0.000 0.227 49 N C -0.586 174.992 175.510 0.112 0.000 1.151 49 N CA -0.020 53.074 53.050 0.073 0.000 0.865 49 N CB 0.612 39.129 38.487 0.050 0.000 1.066 49 N HN 0.106 nan 8.380 nan 0.000 0.515 50 K N 0.767 121.256 120.400 0.148 0.000 2.118 50 K HA 0.524 4.843 4.320 -0.001 0.000 0.254 50 K C -0.452 176.241 176.600 0.154 0.000 0.961 50 K CA -0.919 55.460 56.287 0.152 0.000 0.876 50 K CB 2.195 34.792 32.500 0.161 0.000 1.077 50 K HN -0.165 nan 8.250 nan 0.000 0.440 51 V N -0.398 119.594 119.914 0.129 0.000 2.628 51 V HA 0.451 4.570 4.120 -0.001 0.000 0.306 51 V C -0.393 175.748 176.094 0.078 0.000 1.045 51 V CA -1.169 61.184 62.300 0.087 0.000 0.905 51 V CB 1.420 33.273 31.823 0.050 0.000 0.997 51 V HN 0.710 nan 8.190 nan 0.000 0.436 52 L N 5.045 126.271 121.223 0.005 0.000 2.313 52 L HA 0.549 4.888 4.340 -0.001 0.000 0.282 52 L C -0.800 176.089 176.870 0.032 0.000 1.092 52 L CA -0.099 54.709 54.840 -0.054 0.000 0.831 52 L CB 0.457 42.345 42.059 -0.285 0.000 1.159 52 L HN 0.700 nan 8.230 nan 0.000 0.442 53 L N 4.274 125.603 121.223 0.178 0.000 2.301 53 L HA 0.587 4.927 4.340 -0.001 0.000 0.264 53 L C -0.937 176.231 176.870 0.498 0.000 1.016 53 L CA -0.820 54.178 54.840 0.262 0.000 0.821 53 L CB 2.226 44.362 42.059 0.128 0.000 1.346 53 L HN 0.579 nan 8.230 nan 0.000 0.429 54 C N 0.957 120.537 119.300 0.467 0.000 2.408 54 C HA 0.383 4.842 4.460 -0.001 0.000 0.321 54 C C -0.008 175.019 174.990 0.061 0.000 1.245 54 C CA -1.052 58.142 59.018 0.293 0.000 1.523 54 C CB 1.516 29.330 27.740 0.123 0.000 2.178 54 C HN 0.643 nan 8.230 nan 0.000 0.488 55 K N 2.621 122.764 120.400 -0.429 0.000 2.248 55 K HA 0.363 4.683 4.320 -0.001 0.000 0.281 55 K C -0.096 176.286 176.600 -0.363 0.000 1.054 55 K CA -0.258 55.525 56.287 -0.840 0.000 0.903 55 K CB 0.477 32.172 32.500 -1.342 0.000 1.077 55 K HN 0.685 nan 8.250 nan 0.000 0.474 56 R N 2.609 122.948 120.500 -0.268 0.000 2.401 56 R HA 0.070 4.410 4.340 -0.001 0.000 0.299 56 R C 0.668 176.900 176.300 -0.113 0.000 1.064 56 R CA 0.009 56.034 56.100 -0.124 0.000 1.000 56 R CB 0.928 31.187 30.300 -0.069 0.000 0.973 56 R HN 0.734 nan 8.270 nan 0.000 0.438 57 A N 4.936 127.717 122.820 -0.065 0.000 2.132 57 A HA 0.148 4.468 4.320 -0.001 0.000 0.213 57 A C 0.738 178.308 177.584 -0.024 0.000 1.154 57 A CA 0.537 52.546 52.037 -0.046 0.000 0.753 57 A CB 0.198 19.182 19.000 -0.027 0.000 0.826 57 A HN 0.541 nan 8.150 nan 0.000 0.469 58 I N -0.637 119.928 120.570 -0.007 0.000 2.569 58 I HA 0.547 4.717 4.170 -0.001 0.000 0.296 58 I C 0.430 176.556 176.117 0.014 0.000 1.028 58 I CA -0.940 60.364 61.300 0.008 0.000 1.082 58 I CB 1.632 39.648 38.000 0.025 0.000 1.264 58 I HN 0.102 nan 8.210 nan 0.000 0.429 59 A N 6.614 129.434 122.820 -0.001 0.000 2.448 59 A HA 0.512 4.832 4.320 -0.001 0.000 0.239 59 A C -2.066 175.528 177.584 0.016 0.000 1.080 59 A CA -0.638 51.385 52.037 -0.024 0.000 0.779 59 A CB -0.652 18.320 19.000 -0.047 0.000 1.026 59 A HN 0.621 nan 8.150 nan 0.000 0.499 60 P HA 0.334 nan 4.420 nan 0.000 0.276 60 P C -0.990 176.184 177.300 -0.210 0.000 1.252 60 P CA -0.163 62.796 63.100 -0.235 0.000 0.802 60 P CB 0.041 31.495 31.700 -0.411 0.000 1.035 61 Y N -2.944 117.333 120.300 -0.039 0.000 3.234 61 Y HA -0.228 4.322 4.550 -0.001 0.000 0.207 61 Y C 1.093 176.913 175.900 -0.134 0.000 1.316 61 Y CA 0.060 58.085 58.100 -0.124 0.000 1.309 61 Y CB -1.725 36.573 38.460 -0.269 0.000 1.408 61 Y HN 0.401 nan 8.280 nan 0.000 0.544 62 R N 1.431 121.926 120.500 -0.008 0.000 2.590 62 R HA 0.361 4.701 4.340 -0.001 0.000 0.274 62 R C 1.392 177.651 176.300 -0.069 0.000 1.061 62 R CA 1.144 57.219 56.100 -0.043 0.000 1.081 62 R CB 0.483 30.758 30.300 -0.041 0.000 0.984 62 R HN 0.896 nan 8.270 nan 0.000 0.448 63 G N 2.354 111.072 108.800 -0.137 0.000 2.199 63 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.254 63 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.254 63 G C -0.329 174.408 174.900 -0.271 0.000 0.982 63 G CA 0.428 45.413 45.100 -0.193 0.000 0.632 63 G HN 0.522 nan 8.290 nan 0.000 0.529 64 K N -0.458 119.810 120.400 -0.220 0.000 2.090 64 K HA 0.665 4.985 4.320 -0.001 0.000 0.249 64 K C -0.217 176.210 176.600 -0.289 0.000 0.995 64 K CA -1.244 54.919 56.287 -0.206 0.000 0.914 64 K CB 0.456 32.867 32.500 -0.150 0.000 1.057 64 K HN 0.260 nan 8.250 nan 0.000 0.462 65 W N -0.265 120.955 121.300 -0.132 0.000 2.449 65 W HA 0.514 5.173 4.660 -0.001 0.000 0.331 65 W C 0.568 177.007 176.519 -0.133 0.000 1.119 65 W CA -0.110 57.160 57.345 -0.125 0.000 1.240 65 W CB 1.674 31.013 29.460 -0.201 0.000 1.251 65 W HN 0.324 nan 8.180 nan 0.000 0.576 66 T N 1.981 116.650 114.554 0.191 0.000 2.762 66 T HA 0.551 4.900 4.350 -0.001 0.000 0.301 66 T C -1.198 173.582 174.700 0.132 0.000 1.299 66 T CA -0.726 61.449 62.100 0.125 0.000 1.005 66 T CB 0.614 69.559 68.868 0.128 0.000 1.377 66 T HN 0.263 nan 8.240 nan 0.000 0.504 67 L N 3.318 124.608 121.223 0.111 0.000 2.399 67 L HA 0.476 4.816 4.340 -0.001 0.000 0.266 67 L C -1.834 175.086 176.870 0.083 0.000 1.114 67 L CA -2.166 52.722 54.840 0.080 0.000 0.804 67 L CB 1.160 43.257 42.059 0.065 0.000 1.146 67 L HN 0.521 nan 8.230 nan 0.000 0.451 68 P HA 0.223 nan 4.420 nan 0.000 0.267 68 P C -1.119 176.201 177.300 0.033 0.000 1.205 68 P CA 0.013 63.132 63.100 0.031 0.000 0.765 68 P CB 1.009 32.706 31.700 -0.005 0.000 0.828 69 A N 2.261 125.092 122.820 0.019 0.000 2.585 69 A HA 0.735 5.055 4.320 -0.001 0.000 0.299 69 A C -0.729 176.802 177.584 -0.087 0.000 1.047 69 A CA 0.005 52.028 52.037 -0.023 0.000 0.723 69 A CB 1.149 20.160 19.000 0.018 0.000 1.275 69 A HN 0.746 nan 8.150 nan 0.000 0.408 70 G N -0.157 108.543 108.800 -0.166 0.000 2.506 70 G HA2 0.652 4.612 3.960 -0.001 0.000 0.292 70 G HA3 0.652 4.612 3.960 -0.001 0.000 0.292 70 G C -0.777 173.978 174.900 -0.241 0.000 1.425 70 G CA -0.692 44.272 45.100 -0.227 0.000 0.788 70 G HN 0.761 nan 8.290 nan 0.000 0.490 74 N N 0.711 119.416 118.700 0.009 0.000 2.453 74 N HA 0.129 4.868 4.740 -0.001 0.000 0.253 74 N C -0.313 175.200 175.510 0.005 0.000 1.252 74 N CA 0.421 53.474 53.050 0.006 0.000 0.917 74 N CB -0.083 38.404 38.487 0.001 0.000 1.117 74 N HN 0.587 nan 8.380 nan 0.000 0.442 75 N N -1.082 117.621 118.700 0.004 0.000 2.758 75 N HA -0.247 4.492 4.740 -0.001 0.000 0.248 75 N C -1.172 174.338 175.510 0.000 0.000 1.076 75 N CA 0.729 53.780 53.050 0.002 0.000 0.696 75 N CB -1.057 37.430 38.487 0.001 0.000 0.979 75 N HN 0.768 nan 8.380 nan 0.000 0.550 76 E N -1.651 118.549 120.200 0.001 0.000 2.413 76 E HA 0.506 4.856 4.350 -0.001 0.000 0.277 76 E C -0.436 176.162 176.600 -0.004 0.000 0.958 76 E CA -0.848 55.549 56.400 -0.005 0.000 0.779 76 E CB 1.471 31.166 29.700 -0.008 0.000 1.278 76 E HN 0.096 nan 8.360 nan 0.000 0.456 77 T N -0.458 114.087 114.554 -0.014 0.000 2.849 77 T HA 0.259 4.609 4.350 -0.001 0.000 0.284 77 T C 1.442 176.129 174.700 -0.023 0.000 1.004 77 T CA -0.693 61.400 62.100 -0.012 0.000 1.021 77 T CB 0.661 69.514 68.868 -0.024 0.000 1.013 77 T HN 0.550 nan 8.240 nan 0.000 0.527 78 L N 1.259 122.485 121.223 0.004 0.000 2.013 78 L HA -0.121 4.218 4.340 -0.001 0.000 0.212 78 L C 2.978 179.722 176.870 -0.211 0.000 1.073 78 L CA 1.140 55.987 54.840 0.012 0.000 0.753 78 L CB -0.767 41.415 42.059 0.206 0.000 0.890 78 L HN 0.596 nan 8.230 nan 0.000 0.432 79 V N -0.606 119.120 119.914 -0.313 0.000 2.392 79 V HA -0.338 3.781 4.120 -0.001 0.000 0.249 79 V C 2.462 178.390 176.094 -0.277 0.000 1.059 79 V CA 1.796 63.816 62.300 -0.466 0.000 1.051 79 V CB -0.493 31.146 31.823 -0.307 0.000 0.658 79 V HN 0.513 nan 8.190 nan 0.000 0.455 80 Q N -0.296 119.410 119.800 -0.158 0.000 2.079 80 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 80 Q C 2.406 178.352 176.000 -0.090 0.000 0.974 80 Q CA 1.610 57.353 55.803 -0.100 0.000 0.840 80 Q CB -0.539 28.163 28.738 -0.060 0.000 0.898 80 Q HN 0.717 nan 8.270 nan 0.000 0.430 81 G N 0.744 109.495 108.800 -0.083 0.000 2.418 81 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 81 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 81 G C 1.491 176.349 174.900 -0.070 0.000 1.158 81 G CA 0.897 45.965 45.100 -0.053 0.000 0.771 81 G HN 0.419 nan 8.290 nan 0.000 0.545 82 A N 1.335 124.076 122.820 -0.132 0.000 1.865 82 A HA 0.167 4.487 4.320 -0.001 0.000 0.217 82 A C 2.840 180.362 177.584 -0.103 0.000 1.191 82 A CA 2.615 54.574 52.037 -0.130 0.000 0.623 82 A CB -0.962 17.843 19.000 -0.325 0.000 0.826 82 A HN 0.886 nan 8.150 nan 0.000 0.444 83 A N -0.733 122.011 122.820 -0.127 0.000 1.972 83 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 83 A C 2.251 179.799 177.584 -0.059 0.000 1.169 83 A CA 1.698 53.683 52.037 -0.086 0.000 0.635 83 A CB -0.467 18.481 19.000 -0.086 0.000 0.810 83 A HN 0.585 nan 8.150 nan 0.000 0.446 84 R N -0.436 120.032 120.500 -0.053 0.000 2.066 84 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 84 R C 1.885 178.167 176.300 -0.029 0.000 1.131 84 R CA 1.435 57.514 56.100 -0.035 0.000 0.955 84 R CB -0.243 30.042 30.300 -0.026 0.000 0.851 84 R HN 0.421 nan 8.270 nan 0.000 0.432 85 E N 0.095 120.278 120.200 -0.029 0.000 2.097 85 E HA -0.166 4.184 4.350 -0.001 0.000 0.196 85 E C 1.945 178.528 176.600 -0.028 0.000 1.000 85 E CA 1.927 58.314 56.400 -0.022 0.000 0.804 85 E CB -0.410 29.277 29.700 -0.023 0.000 0.740 85 E HN 0.415 nan 8.360 nan 0.000 0.454 86 T N 1.824 116.355 114.554 -0.039 0.000 2.708 86 T HA -0.149 4.201 4.350 -0.001 0.000 0.266 86 T C 1.942 176.602 174.700 -0.067 0.000 1.037 86 T CA 0.956 63.024 62.100 -0.053 0.000 1.146 86 T CB -0.319 68.514 68.868 -0.058 0.000 0.865 86 T HN 0.021 nan 8.240 nan 0.000 0.435 87 L N 1.249 122.436 121.223 -0.060 0.000 2.046 87 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 87 L C 2.328 179.157 176.870 -0.068 0.000 1.077 87 L CA 1.759 56.558 54.840 -0.068 0.000 0.747 87 L CB -0.560 41.471 42.059 -0.047 0.000 0.896 87 L HN 0.281 nan 8.230 nan 0.000 0.432 88 E N -0.872 119.303 120.200 -0.041 0.000 2.072 88 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 88 E C 2.004 178.590 176.600 -0.024 0.000 0.985 88 E CA 1.431 57.816 56.400 -0.024 0.000 0.801 88 E CB -0.024 29.672 29.700 -0.006 0.000 0.750 88 E HN 0.578 nan 8.360 nan 0.000 0.452 89 E N -0.351 119.835 120.200 -0.025 0.000 2.190 89 E HA 0.031 4.381 4.350 -0.001 0.000 0.191 89 E C 1.184 177.772 176.600 -0.021 0.000 0.978 89 E CA 0.776 57.170 56.400 -0.010 0.000 0.839 89 E CB 0.432 30.134 29.700 0.004 0.000 0.787 89 E HN 0.162 nan 8.360 nan 0.000 0.473 90 A N 0.043 122.825 122.820 -0.063 0.000 2.551 90 A HA 0.146 4.466 4.320 -0.001 0.000 0.252 90 A C 0.079 177.557 177.584 -0.176 0.000 1.199 90 A CA -0.383 51.610 52.037 -0.073 0.000 0.972 90 A CB 0.215 19.143 19.000 -0.120 0.000 1.153 90 A HN 0.117 nan 8.150 nan 0.000 0.559 91 N N -0.265 118.280 118.700 -0.257 0.000 2.716 91 N HA -0.195 4.544 4.740 -0.001 0.000 0.250 91 N C 0.114 175.462 175.510 -0.270 0.000 1.033 91 N CA 0.938 53.735 53.050 -0.422 0.000 0.727 91 N CB -0.957 36.831 38.487 -1.164 0.000 0.950 91 N HN 0.827 nan 8.380 nan 0.000 0.541 92 A N 0.575 123.312 122.820 -0.139 0.000 2.330 92 A HA 0.674 4.994 4.320 -0.001 0.000 0.327 92 A C 0.243 177.798 177.584 -0.050 0.000 1.155 92 A CA -0.618 51.376 52.037 -0.072 0.000 0.803 92 A CB 1.155 20.053 19.000 -0.171 0.000 1.208 92 A HN 0.265 nan 8.150 nan 0.000 0.477 93 R N 0.561 121.058 120.500 -0.004 0.000 2.229 93 R HA 0.517 4.857 4.340 -0.001 0.000 0.328 93 R C -0.429 175.887 176.300 0.026 0.000 1.009 93 R CA -0.298 55.808 56.100 0.010 0.000 0.864 93 R CB 1.420 31.740 30.300 0.033 0.000 1.085 93 R HN 0.654 nan 8.270 nan 0.000 0.453 94 V N -1.036 118.883 119.914 0.008 0.000 2.864 94 V HA 0.483 4.603 4.120 -0.001 0.000 0.314 94 V C -0.369 175.732 176.094 0.011 0.000 1.073 94 V CA -1.021 61.290 62.300 0.018 0.000 0.956 94 V CB 2.006 33.827 31.823 -0.005 0.000 1.023 94 V HN 0.771 nan 8.190 nan 0.000 0.435 95 E N 3.286 123.501 120.200 0.024 0.000 2.115 95 E HA 0.349 4.698 4.350 -0.001 0.000 0.282 95 E C -0.748 175.855 176.600 0.004 0.000 0.987 95 E CA -0.811 55.595 56.400 0.010 0.000 0.797 95 E CB 1.078 30.792 29.700 0.024 0.000 1.086 95 E HN 0.663 nan 8.360 nan 0.000 0.397 96 I N 4.743 125.292 120.570 -0.034 0.000 2.588 96 I HA 0.063 4.233 4.170 -0.001 0.000 0.283 96 I C 1.101 177.237 176.117 0.032 0.000 1.119 96 I CA 0.168 61.441 61.300 -0.044 0.000 1.419 96 I CB 0.150 38.014 38.000 -0.226 0.000 1.394 96 I HN 0.598 nan 8.210 nan 0.000 0.562 97 R N 4.227 124.799 120.500 0.120 0.000 2.893 97 R HA 0.392 4.732 4.340 -0.001 0.000 0.159 97 R C -0.331 176.126 176.300 0.262 0.000 1.366 97 R CA -0.856 55.334 56.100 0.150 0.000 0.929 97 R CB -0.409 29.967 30.300 0.127 0.000 1.796 97 R HN 0.388 nan 8.270 nan 0.000 0.464 98 E N 1.252 121.587 120.200 0.225 0.000 2.373 98 E HA 0.131 4.480 4.350 -0.001 0.000 0.267 98 E C -0.367 176.374 176.600 0.236 0.000 1.032 98 E CA -0.308 56.223 56.400 0.219 0.000 0.889 98 E CB 0.204 30.008 29.700 0.173 0.000 0.984 98 E HN 0.165 nan 8.360 nan 0.000 0.425 99 L N 3.603 124.857 121.223 0.052 0.000 2.499 99 L HA -0.018 4.321 4.340 -0.001 0.000 0.273 99 L C -0.155 176.782 176.870 0.112 0.000 1.195 99 L CA 0.678 55.319 54.840 -0.332 0.000 0.882 99 L CB 0.163 41.883 42.059 -0.567 0.000 1.133 99 L HN 0.673 nan 8.230 nan 0.000 0.483 100 Y N 4.851 125.156 120.300 0.008 0.000 2.594 100 Y HA 0.626 5.176 4.550 -0.000 0.000 0.283 100 Y C 0.274 176.114 175.900 -0.101 0.000 1.140 100 Y CA 0.346 58.503 58.100 0.096 0.000 1.261 100 Y CB 0.348 38.823 38.460 0.026 0.000 1.358 100 Y HN 0.641 nan 8.280 nan 0.000 0.513 101 A N 0.467 123.069 122.820 -0.364 0.000 2.455 101 A HA 0.700 5.019 4.320 -0.001 0.000 0.300 101 A C -1.986 175.467 177.584 -0.220 0.000 1.040 101 A CA -0.502 51.141 52.037 -0.657 0.000 0.697 101 A CB 1.436 20.159 19.000 -0.461 0.000 1.265 101 A HN -0.038 nan 8.150 nan 0.000 0.407 102 V N 2.698 122.449 119.914 -0.271 0.000 2.443 102 V HA 0.429 4.549 4.120 -0.001 0.000 0.293 102 V C -1.400 174.665 176.094 -0.048 0.000 1.021 102 V CA -0.282 62.009 62.300 -0.015 0.000 0.848 102 V CB 1.072 32.946 31.823 0.085 0.000 0.998 102 V HN 0.818 nan 8.190 nan 0.000 0.424 103 Y N 1.940 122.219 120.300 -0.035 0.000 2.364 103 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 103 Y C 0.687 176.613 175.900 0.044 0.000 0.975 103 Y CA -0.397 57.693 58.100 -0.016 0.000 1.089 103 Y CB 2.345 40.784 38.460 -0.034 0.000 1.192 103 Y HN 0.550 nan 8.280 nan 0.000 0.454 104 S N 4.367 120.130 115.700 0.106 0.000 2.457 104 S HA 0.440 4.910 4.470 -0.001 0.000 0.289 104 S C -0.839 173.851 174.600 0.149 0.000 1.163 104 S CA -0.566 57.702 58.200 0.112 0.000 1.078 104 S CB 0.437 63.670 63.200 0.056 0.000 0.987 104 S HN 0.376 nan 8.310 nan 0.000 0.482 105 L N 6.021 127.330 121.223 0.143 0.000 2.435 105 L HA 0.357 4.697 4.340 -0.001 0.000 0.253 105 L C -1.592 175.315 176.870 0.063 0.000 1.087 105 L CA -1.660 53.263 54.840 0.138 0.000 0.950 105 L CB 0.857 42.942 42.059 0.044 0.000 1.304 105 L HN 0.374 nan 8.230 nan 0.000 0.453 106 P HA -0.173 nan 4.420 nan 0.000 0.219 106 P C 1.318 178.677 177.300 0.099 0.000 1.150 106 P CA 1.362 64.529 63.100 0.111 0.000 0.814 106 P CB -0.069 31.701 31.700 0.117 0.000 0.787 107 H N 0.732 119.833 119.070 0.051 0.000 2.489 107 H HA -0.032 4.524 4.556 -0.001 0.000 0.293 107 H C 1.510 176.873 175.328 0.058 0.000 1.066 107 H CA 1.097 57.175 56.048 0.049 0.000 1.305 107 H CB -0.959 28.830 29.762 0.045 0.000 1.386 107 H HN 0.290 nan 8.280 nan 0.000 0.551 108 I N -2.919 117.405 120.570 -0.411 0.000 3.966 108 I HA 0.354 4.524 4.170 -0.001 0.000 0.324 108 I C -0.324 175.745 176.117 -0.080 0.000 1.517 108 I CA -0.622 60.543 61.300 -0.224 0.000 1.117 108 I CB 0.452 38.271 38.000 -0.303 0.000 1.190 108 I HN -0.125 nan 8.210 nan 0.000 0.466 109 S N 1.652 117.328 115.700 -0.041 0.000 3.447 109 S HA -0.204 4.266 4.470 -0.001 0.000 0.371 109 S C -0.001 174.630 174.600 0.053 0.000 0.951 109 S CA 0.904 59.118 58.200 0.024 0.000 1.269 109 S CB -1.525 61.700 63.200 0.041 0.000 0.919 109 S HN 0.821 nan 8.310 nan 0.000 0.516 110 Q N -0.612 119.221 119.800 0.056 0.000 2.399 110 Q HA 0.757 5.097 4.340 -0.001 0.000 0.276 110 Q C -0.689 175.393 176.000 0.137 0.000 1.098 110 Q CA -0.961 54.908 55.803 0.111 0.000 0.827 110 Q CB 2.324 31.146 28.738 0.139 0.000 1.386 110 Q HN 0.243 nan 8.270 nan 0.000 0.443 111 V N 1.880 121.876 119.914 0.137 0.000 2.577 111 V HA 0.387 4.507 4.120 -0.001 0.000 0.303 111 V C -1.305 174.881 176.094 0.153 0.000 1.042 111 V CA -0.721 61.675 62.300 0.160 0.000 0.872 111 V CB 0.942 32.826 31.823 0.101 0.000 0.998 111 V HN 0.652 nan 8.190 nan 0.000 0.423 115 F N 1.445 121.450 119.950 0.091 0.000 2.425 115 F HA 0.583 5.109 4.527 -0.001 0.000 0.331 115 F C 0.897 176.724 175.800 0.046 0.000 1.085 115 F CA -0.556 57.499 58.000 0.092 0.000 1.028 115 F CB 1.435 40.469 39.000 0.056 0.000 1.177 115 F HN 0.272 nan 8.300 nan 0.000 0.487 116 R N 1.332 121.972 120.500 0.233 0.000 2.641 116 R HA 0.690 5.029 4.340 -0.001 0.000 0.269 116 R C -0.722 175.661 176.300 0.137 0.000 1.074 116 R CA -0.345 55.815 56.100 0.101 0.000 1.133 116 R CB 0.633 30.994 30.300 0.101 0.000 1.029 116 R HN 0.742 nan 8.270 nan 0.000 0.488 117 A N 1.766 124.629 122.820 0.072 0.000 2.594 117 A HA 0.379 4.699 4.320 -0.001 0.000 0.295 117 A C -1.399 176.220 177.584 0.058 0.000 1.071 117 A CA -0.813 51.261 52.037 0.062 0.000 0.685 117 A CB 1.639 20.662 19.000 0.038 0.000 1.285 117 A HN 0.640 nan 8.150 nan 0.000 0.405 118 K N 1.877 122.313 120.400 0.060 0.000 2.263 118 K HA 0.515 4.834 4.320 -0.001 0.000 0.272 118 K C -1.097 175.568 176.600 0.109 0.000 1.033 118 K CA -0.627 55.704 56.287 0.075 0.000 0.884 118 K CB 0.748 33.277 32.500 0.050 0.000 1.107 118 K HN 0.617 nan 8.250 nan 0.000 0.460 119 L N 5.794 127.126 121.223 0.180 0.000 2.455 119 L HA 0.064 4.404 4.340 -0.001 0.000 0.272 119 L C 0.564 177.664 176.870 0.384 0.000 1.174 119 L CA 0.572 55.562 54.840 0.249 0.000 0.869 119 L CB 0.601 42.836 42.059 0.293 0.000 1.130 119 L HN 0.831 nan 8.230 nan 0.000 0.474 120 L N 2.777 124.165 121.223 0.275 0.000 2.416 120 L HA 0.211 4.551 4.340 -0.001 0.000 0.216 120 L C -0.180 176.912 176.870 0.369 0.000 1.098 120 L CA 0.199 55.206 54.840 0.279 0.000 0.840 120 L CB -0.223 41.925 42.059 0.147 0.000 0.981 120 L HN 0.803 nan 8.230 nan 0.000 0.462 121 D N -2.604 117.950 120.400 0.258 0.000 2.665 121 D HA 0.256 4.895 4.640 -0.001 0.000 0.287 121 D C -0.093 176.110 176.300 -0.163 0.000 1.266 121 D CA -0.713 53.334 54.000 0.078 0.000 0.830 121 D CB 0.753 41.602 40.800 0.082 0.000 1.356 121 D HN -0.217 nan 8.370 nan 0.000 0.437 122 L N -0.350 120.669 121.223 -0.340 0.000 2.700 122 L HA 0.276 4.616 4.340 -0.001 0.000 0.234 122 L C -0.045 176.638 176.870 -0.312 0.000 1.156 122 L CA -0.105 54.529 54.840 -0.345 0.000 0.946 122 L CB -0.078 41.638 42.059 -0.573 0.000 1.216 122 L HN 0.325 nan 8.230 nan 0.000 0.493 123 D N 1.608 121.947 120.400 -0.102 0.000 3.032 123 D HA 0.116 4.755 4.640 -0.001 0.000 0.241 123 D C -0.020 176.342 176.300 0.103 0.000 1.196 123 D CA 0.164 54.149 54.000 -0.024 0.000 0.927 123 D CB -0.299 40.530 40.800 0.048 0.000 1.129 123 D HN 0.128 nan 8.370 nan 0.000 0.458 124 F N 0.297 120.254 119.950 0.012 0.000 2.523 124 F HA 0.792 5.319 4.527 -0.000 0.000 0.329 124 F C -0.548 175.282 175.800 0.050 0.000 1.061 124 F CA -1.657 56.266 58.000 -0.127 0.000 0.967 124 F CB 1.001 39.913 39.000 -0.147 0.000 1.218 124 F HN -0.134 nan 8.300 nan 0.000 0.480 125 F N -1.803 118.287 119.950 0.235 0.000 2.770 125 F HA 0.704 5.231 4.527 -0.001 0.000 0.313 125 F C -3.375 172.506 175.800 0.134 0.000 1.154 125 F CA -2.887 55.183 58.000 0.116 0.000 0.923 125 F CB 0.646 39.651 39.000 0.008 0.000 1.301 125 F HN 0.258 nan 8.300 nan 0.000 0.449 126 P HA 0.301 nan 4.420 nan 0.000 0.271 126 P C 0.098 177.482 177.300 0.141 0.000 1.216 126 P CA 0.221 63.418 63.100 0.161 0.000 0.771 126 P CB 0.938 32.718 31.700 0.133 0.000 0.864 127 G N 1.800 110.635 108.800 0.059 0.000 2.653 127 G HA2 0.087 4.047 3.960 -0.001 0.000 0.265 127 G HA3 0.087 4.047 3.960 -0.001 0.000 0.265 127 G C 0.923 175.859 174.900 0.059 0.000 1.237 127 G CA -0.493 44.641 45.100 0.057 0.000 0.946 127 G HN 0.469 nan 8.290 nan 0.000 0.522 128 I N -0.575 120.026 120.570 0.051 0.000 2.315 128 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 128 I C 2.323 178.457 176.117 0.028 0.000 1.125 128 I CA 1.619 62.943 61.300 0.040 0.000 1.392 128 I CB -0.210 37.811 38.000 0.035 0.000 1.065 128 I HN 0.675 nan 8.210 nan 0.000 0.424 129 E N -0.457 119.759 120.200 0.027 0.000 2.482 129 E HA 0.048 4.398 4.350 -0.001 0.000 0.196 129 E C 0.332 176.936 176.600 0.007 0.000 1.047 129 E CA 0.079 56.492 56.400 0.021 0.000 0.869 129 E CB 0.056 29.775 29.700 0.031 0.000 0.836 129 E HN 0.346 nan 8.360 nan 0.000 0.520 130 S N 0.345 116.050 115.700 0.008 0.000 2.454 130 S HA 0.280 4.749 4.470 -0.001 0.000 0.306 130 S C 0.882 175.472 174.600 -0.017 0.000 1.100 130 S CA -0.550 57.644 58.200 -0.011 0.000 1.087 130 S CB 1.564 64.775 63.200 0.019 0.000 1.019 130 S HN 0.101 nan 8.310 nan 0.000 0.480 131 L N 1.744 122.925 121.223 -0.070 0.000 2.095 131 L HA 0.194 4.533 4.340 -0.001 0.000 0.204 131 L C 0.692 177.540 176.870 -0.037 0.000 1.080 131 L CA 1.192 55.992 54.840 -0.067 0.000 0.759 131 L CB 0.075 42.057 42.059 -0.128 0.000 0.914 131 L HN 0.606 nan 8.230 nan 0.000 0.439 132 E N -1.063 119.100 120.200 -0.060 0.000 2.352 132 E HA 0.419 4.769 4.350 -0.001 0.000 0.280 132 E C -1.528 175.162 176.600 0.149 0.000 0.930 132 E CA -0.408 56.017 56.400 0.041 0.000 0.765 132 E CB 3.045 32.757 29.700 0.020 0.000 1.219 132 E HN -0.121 nan 8.360 nan 0.000 0.434 133 V N 0.246 120.330 119.914 0.282 0.000 2.709 133 V HA 0.908 5.028 4.120 -0.001 0.000 0.308 133 V C -0.727 175.651 176.094 0.473 0.000 1.062 133 V CA -0.752 61.787 62.300 0.399 0.000 0.901 133 V CB 1.657 33.678 31.823 0.330 0.000 1.003 133 V HN 0.847 nan 8.190 nan 0.000 0.425 134 R N 3.270 124.027 120.500 0.427 0.000 2.741 134 R HA 0.700 5.039 4.340 -0.001 0.000 0.276 134 R C -2.046 174.274 176.300 0.034 0.000 1.028 134 R CA -1.108 55.132 56.100 0.232 0.000 0.865 134 R CB 1.623 31.884 30.300 -0.066 0.000 1.268 134 R HN 0.650 nan 8.270 nan 0.000 0.475 135 L N 1.571 122.778 121.223 -0.027 0.000 2.292 135 L HA 0.497 4.837 4.340 -0.001 0.000 0.284 135 L C -0.921 175.793 176.870 -0.261 0.000 1.065 135 L CA -0.471 54.344 54.840 -0.041 0.000 0.806 135 L CB 0.712 42.811 42.059 0.066 0.000 1.175 135 L HN 0.436 nan 8.230 nan 0.000 0.431 136 F N 0.754 120.646 119.950 -0.097 0.000 2.507 136 F HA 0.521 5.048 4.527 -0.001 0.000 0.325 136 F C 0.924 176.679 175.800 -0.075 0.000 1.116 136 F CA -0.651 57.261 58.000 -0.147 0.000 0.930 136 F CB 1.799 40.625 39.000 -0.290 0.000 1.146 136 F HN 0.440 nan 8.300 nan 0.000 0.447 137 G N 1.449 110.318 108.800 0.114 0.000 2.539 137 G HA2 0.112 4.071 3.960 -0.001 0.000 0.258 137 G HA3 0.112 4.071 3.960 -0.001 0.000 0.258 137 G C 0.758 175.716 174.900 0.097 0.000 1.202 137 G CA -0.302 44.856 45.100 0.097 0.000 0.851 137 G HN 0.861 nan 8.290 nan 0.000 0.556 138 E N -0.101 120.163 120.200 0.108 0.000 2.108 138 E HA -0.244 4.106 4.350 -0.001 0.000 0.203 138 E C 1.956 178.655 176.600 0.164 0.000 1.022 138 E CA 1.596 58.084 56.400 0.146 0.000 0.823 138 E CB 0.076 29.881 29.700 0.175 0.000 0.744 138 E HN 0.487 nan 8.360 nan 0.000 0.456 139 Q N -0.285 119.594 119.800 0.131 0.000 2.472 139 Q HA -0.060 4.279 4.340 -0.001 0.000 0.208 139 Q C 1.087 177.144 176.000 0.096 0.000 0.958 139 Q CA 0.793 56.676 55.803 0.132 0.000 0.932 139 Q CB 0.356 29.152 28.738 0.096 0.000 1.007 139 Q HN 0.517 nan 8.270 nan 0.000 0.508 140 E N -0.027 120.211 120.200 0.063 0.000 2.460 140 E HA 0.151 4.501 4.350 -0.001 0.000 0.200 140 E C 0.084 176.641 176.600 -0.072 0.000 1.011 140 E CA -0.284 56.153 56.400 0.062 0.000 0.912 140 E CB 0.589 30.373 29.700 0.139 0.000 0.953 140 E HN 0.245 nan 8.360 nan 0.000 0.494 141 I N 4.553 124.935 120.570 -0.312 0.000 2.668 141 I HA -0.022 4.148 4.170 -0.001 0.000 0.285 141 I C -1.942 173.584 176.117 -0.986 0.000 1.168 141 I CA -1.256 59.505 61.300 -0.897 0.000 1.424 141 I CB 0.362 37.627 38.000 -1.225 0.000 1.377 141 I HN -0.180 nan 8.210 nan 0.000 0.560 142 P HA 0.034 nan 4.420 nan 0.000 0.238 142 P C 0.177 177.250 177.300 -0.377 0.000 1.794 142 P CA -0.204 62.579 63.100 -0.527 0.000 1.088 142 P CB -0.087 31.329 31.700 -0.473 0.000 1.923 143 W N 2.491 123.755 121.300 -0.061 0.000 2.338 143 W HA -0.166 4.494 4.660 -0.001 0.000 0.304 143 W C 1.800 178.335 176.519 0.027 0.000 1.212 143 W CA 1.083 58.461 57.345 0.054 0.000 1.264 143 W CB -1.359 28.169 29.460 0.112 0.000 1.142 143 W HN 0.290 nan 8.180 nan 0.000 0.512 144 N N -0.524 118.291 118.700 0.192 0.000 2.512 144 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 144 N C 0.276 175.794 175.510 0.013 0.000 1.073 144 N CA 0.821 53.911 53.050 0.066 0.000 0.911 144 N CB -0.104 38.420 38.487 0.061 0.000 0.964 144 N HN 0.071 nan 8.380 nan 0.000 0.447 145 D N 0.331 120.749 120.400 0.029 0.000 2.462 145 D HA 0.164 4.804 4.640 -0.001 0.000 0.221 145 D C 0.005 176.334 176.300 0.048 0.000 1.173 145 D CA -0.025 54.005 54.000 0.051 0.000 0.831 145 D CB 0.657 41.551 40.800 0.156 0.000 1.001 145 D HN 0.233 nan 8.370 nan 0.000 0.499 146 I N 1.295 121.863 120.570 -0.003 0.000 2.496 146 I HA 0.085 4.254 4.170 -0.001 0.000 0.285 146 I C 1.670 177.668 176.117 -0.198 0.000 1.080 146 I CA -0.393 60.890 61.300 -0.029 0.000 1.404 146 I CB 1.694 39.734 38.000 0.065 0.000 1.403 146 I HN -0.091 nan 8.210 nan 0.000 0.539 147 A N 7.084 129.696 122.820 -0.347 0.000 1.858 147 A HA -0.040 4.280 4.320 -0.001 0.000 0.216 147 A C 0.550 177.551 177.584 -0.972 0.000 1.190 147 A CA 1.394 52.948 52.037 -0.805 0.000 0.617 147 A CB -0.177 18.219 19.000 -1.007 0.000 0.827 147 A HN 0.544 nan 8.150 nan 0.000 0.443 148 F N -1.792 118.043 119.950 -0.192 0.000 2.508 148 F HA 0.541 5.067 4.527 -0.001 0.000 0.325 148 F C 1.227 176.957 175.800 -0.118 0.000 1.090 148 F CA -1.135 56.766 58.000 -0.166 0.000 0.945 148 F CB 1.367 40.308 39.000 -0.099 0.000 1.156 148 F HN 0.002 nan 8.300 nan 0.000 0.463 149 R N 0.656 121.205 120.500 0.083 0.000 2.105 149 R HA -0.116 4.224 4.340 -0.001 0.000 0.239 149 R C 1.895 178.169 176.300 -0.044 0.000 1.135 149 R CA 1.282 57.409 56.100 0.044 0.000 0.967 149 R CB -0.333 29.985 30.300 0.029 0.000 0.861 149 R HN 0.548 nan 8.270 nan 0.000 0.442 150 V N 1.091 120.897 119.914 -0.180 0.000 2.913 150 V HA -0.150 3.970 4.120 -0.001 0.000 0.260 150 V C 1.691 177.511 176.094 -0.457 0.000 1.098 150 V CA 1.260 63.250 62.300 -0.516 0.000 1.121 150 V CB -0.161 31.165 31.823 -0.828 0.000 0.714 150 V HN 0.233 nan 8.190 nan 0.000 0.487 151 I N -0.783 119.699 120.570 -0.147 0.000 2.729 151 I HA 0.003 4.173 4.170 -0.001 0.000 0.256 151 I C 2.235 178.375 176.117 0.039 0.000 1.115 151 I CA 1.546 62.830 61.300 -0.027 0.000 1.446 151 I CB -1.521 36.537 38.000 0.097 0.000 1.176 151 I HN 0.437 nan 8.210 nan 0.000 0.446 152 H N 2.001 121.080 119.070 0.015 0.000 2.265 152 H HA -0.232 4.324 4.556 -0.001 0.000 0.295 152 H C 1.761 177.161 175.328 0.120 0.000 1.084 152 H CA 2.663 58.775 56.048 0.107 0.000 1.261 152 H CB 0.044 29.858 29.762 0.087 0.000 1.360 152 H HN 0.177 nan 8.280 nan 0.000 0.487 153 D N 0.554 120.985 120.400 0.051 0.000 2.103 153 D HA -0.141 4.498 4.640 -0.001 0.000 0.190 153 D C -0.455 175.871 176.300 0.043 0.000 0.997 153 D CA 1.969 55.978 54.000 0.016 0.000 0.833 153 D CB -1.584 39.285 40.800 0.115 0.000 0.961 153 D HN 0.478 nan 8.370 nan 0.000 0.447 154 P HA -0.099 nan 4.420 nan 0.000 0.218 154 P C 1.816 179.311 177.300 0.326 0.000 1.149 154 P CA 0.744 64.020 63.100 0.294 0.000 0.817 154 P CB 0.093 31.886 31.700 0.155 0.000 0.785 155 L N -0.008 121.322 121.223 0.179 0.000 2.072 155 L HA -0.037 4.303 4.340 -0.001 0.000 0.205 155 L C 2.543 179.606 176.870 0.323 0.000 1.079 155 L CA 1.977 56.959 54.840 0.237 0.000 0.752 155 L CB -1.190 40.974 42.059 0.176 0.000 0.906 155 L HN -0.236 nan 8.230 nan 0.000 0.436 156 K N -0.081 120.375 120.400 0.093 0.000 2.032 156 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 156 K C 2.407 178.914 176.600 -0.155 0.000 1.048 156 K CA 1.885 57.971 56.287 -0.335 0.000 0.927 156 K CB -0.319 31.748 32.500 -0.721 0.000 0.712 156 K HN 0.254 nan 8.250 nan 0.000 0.441 157 R N -1.032 119.452 120.500 -0.026 0.000 2.091 157 R HA -0.159 4.180 4.340 -0.001 0.000 0.238 157 R C 0.801 177.181 176.300 0.134 0.000 1.136 157 R CA 0.974 57.089 56.100 0.025 0.000 0.959 157 R CB -0.520 29.798 30.300 0.030 0.000 0.856 157 R HN 0.244 nan 8.270 nan 0.000 0.437 161 E N 1.000 121.133 120.200 -0.113 0.000 2.204 161 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 161 E C 1.703 178.283 176.600 -0.034 0.000 0.989 161 E CA 0.526 56.933 56.400 0.012 0.000 0.824 161 E CB 0.180 29.884 29.700 0.007 0.000 0.756 161 E HN -0.031 nan 8.360 nan 0.000 0.477 162 R N 0.343 120.698 120.500 -0.242 0.000 2.096 162 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 162 R C 1.799 178.079 176.300 -0.035 0.000 1.127 162 R CA 1.262 57.233 56.100 -0.215 0.000 0.968 162 R CB -0.829 29.263 30.300 -0.348 0.000 0.861 162 R HN 0.545 nan 8.270 nan 0.000 0.440 163 H N -1.296 117.705 119.070 -0.114 0.000 2.390 163 H HA -0.107 4.449 4.556 -0.001 0.000 0.298 163 H C 1.529 176.707 175.328 -0.251 0.000 1.106 163 H CA 1.218 57.143 56.048 -0.206 0.000 1.297 163 H CB 0.071 29.634 29.762 -0.332 0.000 1.375 163 H HN 0.423 nan 8.280 nan 0.000 0.509 164 H N -0.718 118.395 119.070 0.073 0.000 2.547 164 H HA 0.276 4.832 4.556 -0.000 0.000 0.272 164 H C 1.273 176.608 175.328 0.012 0.000 0.971 164 H CA 0.682 56.748 56.048 0.031 0.000 1.245 164 H CB 1.239 31.010 29.762 0.015 0.000 1.440 164 H HN 0.473 nan 8.280 nan 0.000 0.540 165 G N 0.346 109.212 108.800 0.111 0.000 2.350 165 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.276 165 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.276 165 G C -1.480 173.441 174.900 0.035 0.000 1.313 165 G CA -0.907 44.230 45.100 0.063 0.000 0.903 165 G HN -0.050 nan 8.290 nan 0.000 0.490 166 Q N 1.007 120.833 119.800 0.043 0.000 2.313 166 Q HA 0.336 4.675 4.340 -0.001 0.000 0.266 166 Q C -2.072 173.977 176.000 0.082 0.000 0.989 166 Q CA -1.028 54.806 55.803 0.051 0.000 0.890 166 Q CB 0.750 29.531 28.738 0.072 0.000 1.200 166 Q HN 0.255 nan 8.270 nan 0.000 0.396 167 P HA 0.022 nan 4.420 nan 0.000 0.265 167 P C -1.033 176.468 177.300 0.335 0.000 1.193 167 P CA 0.091 63.321 63.100 0.217 0.000 0.765 167 P CB 0.531 32.368 31.700 0.228 0.000 0.823 168 A N 4.109 127.106 122.820 0.296 0.000 2.366 168 A HA 0.300 4.620 4.320 -0.001 0.000 0.272 168 A C -0.031 177.719 177.584 0.276 0.000 1.135 168 A CA -0.498 51.687 52.037 0.247 0.000 0.804 168 A CB -0.524 18.552 19.000 0.127 0.000 1.064 168 A HN 0.583 nan 8.150 nan 0.000 0.499 169 F N 3.623 123.641 119.950 0.113 0.000 2.642 169 F HA 0.303 4.829 4.527 -0.001 0.000 0.371 169 F C 0.604 176.359 175.800 -0.075 0.000 1.120 169 F CA 1.605 59.569 58.000 -0.061 0.000 1.331 169 F CB 0.285 39.252 39.000 -0.055 0.000 1.044 169 F HN 0.838 nan 8.300 nan 0.000 0.594 170 H N 3.642 121.742 119.070 -1.616 0.000 3.046 170 H HA 0.607 5.163 4.556 -0.001 0.000 0.361 170 H C -2.046 172.592 175.328 -1.150 0.000 1.235 170 H CA -1.396 53.959 56.048 -1.154 0.000 1.146 170 H CB 0.659 30.070 29.762 -0.585 0.000 1.859 170 H HN 0.645 nan 8.280 nan 0.000 0.548 171 L N 1.932 122.766 121.223 -0.649 0.000 2.334 171 L HA 0.735 5.075 4.340 -0.001 0.000 0.277 171 L C 0.720 177.292 176.870 -0.497 0.000 1.075 171 L CA 0.619 55.164 54.840 -0.491 0.000 0.804 171 L CB 1.631 43.554 42.059 -0.226 0.000 1.174 171 L HN 1.022 nan 8.230 nan 0.000 0.438 172 G N 3.371 111.669 108.800 -0.836 0.000 2.619 172 G HA2 0.759 4.719 3.960 -0.001 0.000 0.296 172 G HA3 0.759 4.719 3.960 -0.001 0.000 0.296 172 G C -1.542 172.990 174.900 -0.614 0.000 1.334 172 G CA -0.394 44.080 45.100 -1.044 0.000 0.934 172 G HN 0.423 nan 8.290 nan 0.000 0.476 173 I N 0.569 120.977 120.570 -0.270 0.000 2.533 173 I HA 0.431 4.600 4.170 -0.001 0.000 0.290 173 I C -0.787 175.384 176.117 0.089 0.000 1.056 173 I CA -0.592 60.686 61.300 -0.037 0.000 1.057 173 I CB 2.389 40.375 38.000 -0.024 0.000 1.240 173 I HN 0.195 nan 8.210 nan 0.000 0.423 174 I N 6.381 127.059 120.570 0.181 0.000 2.436 174 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 174 I C -0.128 176.074 176.117 0.142 0.000 1.010 174 I CA -0.359 61.035 61.300 0.157 0.000 1.098 174 I CB 1.554 39.668 38.000 0.189 0.000 1.266 174 I HN 0.654 nan 8.210 nan 0.000 0.434 175 N N 6.138 124.820 118.700 -0.029 0.000 2.466 175 N HA 0.163 4.903 4.740 -0.001 0.000 0.272 175 N C -0.980 174.236 175.510 -0.490 0.000 1.455 175 N CA -0.644 52.310 53.050 -0.159 0.000 0.875 175 N CB 0.745 39.243 38.487 0.017 0.000 1.372 175 N HN 0.607 nan 8.380 nan 0.000 0.492 176 K N -0.151 119.891 120.400 -0.596 0.000 2.502 176 K HA 0.617 4.937 4.320 -0.001 0.000 0.257 176 K C -3.031 173.350 176.600 -0.364 0.000 0.938 176 K CA -1.517 54.496 56.287 -0.456 0.000 0.819 176 K CB 1.131 33.524 32.500 -0.179 0.000 1.333 176 K HN -0.278 nan 8.250 nan 0.000 0.434 177 P HA -0.107 nan 4.420 nan 0.000 0.274 177 P C -0.740 176.600 177.300 0.067 0.000 1.248 177 P CA 0.261 63.391 63.100 0.050 0.000 0.827 177 P CB 0.240 31.982 31.700 0.070 0.000 0.972 178 Q N 0.000 119.884 119.800 0.140 0.000 2.315 178 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 178 Q CA 0.000 55.903 55.803 0.166 0.000 1.022 178 Q CB 0.000 28.791 28.738 0.089 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481