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 3mqw_1_F DATA FIRST_RESID -7 DATA SEQUENCE AQTQGPXXMS KLTVVASPLA PEAVGAYSQA IICNGMVYCS GQIGLDRKTG DATA SEQUENCE DFAGKTIEEQ SKQVMTNLKY VLEEAGSSMD KVVKTTCLLA DIKDFGVFNG DATA SEQUENCE IYAEAFGNHK PARACFAAAA LPKGALVEVE CIATL 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 -7 A HA 0.000 nan 4.320 nan 0.000 0.244 -7 A C 0.000 177.586 177.584 0.003 0.000 1.274 -7 A CA 0.000 52.038 52.037 0.002 0.000 0.836 -7 A CB 0.000 19.002 19.000 0.003 0.000 0.831 -6 Q N 1.114 120.916 119.800 0.002 0.000 2.397 -6 Q HA 0.707 5.052 4.340 0.007 0.000 0.275 -6 Q C 0.218 176.219 176.000 0.003 0.000 1.090 -6 Q CA -0.341 55.464 55.803 0.002 0.000 0.809 -6 Q CB 1.951 30.689 28.738 0.001 0.000 1.362 -6 Q HN 1.043 nan 8.270 nan 0.000 0.431 -5 T N 0.781 115.337 114.554 0.003 0.000 2.932 -5 T HA 0.116 4.471 4.350 0.007 0.000 0.312 -5 T C -0.056 174.645 174.700 0.002 0.000 1.071 -5 T CA -0.333 61.769 62.100 0.003 0.000 1.128 -5 T CB 0.607 69.477 68.868 0.003 0.000 0.984 -5 T HN 0.499 nan 8.240 nan 0.000 0.549 -4 Q N 1.646 121.447 119.800 0.001 0.000 2.773 -4 Q HA 0.461 4.805 4.340 0.007 0.000 0.373 -4 Q C 0.634 176.634 176.000 0.000 0.000 0.940 -4 Q CA -0.184 55.619 55.803 0.000 0.000 1.015 -4 Q CB 0.572 29.310 28.738 -0.001 0.000 1.349 -4 Q HN 1.365 nan 8.270 nan 0.000 0.413 -3 G N 1.946 110.746 108.800 0.001 0.000 2.690 -3 G HA2 -0.124 3.841 3.960 0.007 0.000 0.686 -3 G HA3 -0.124 3.841 3.960 0.007 0.000 0.686 -3 G C -2.294 172.607 174.900 0.001 0.000 1.277 -3 G CA -1.193 43.908 45.100 0.001 0.000 0.799 -3 G HN 0.323 nan 8.290 nan 0.000 0.613 2 S N 2.789 118.495 115.700 0.011 0.000 2.697 2 S HA 0.593 5.067 4.470 0.007 0.000 0.289 2 S C 0.253 174.862 174.600 0.014 0.000 1.149 2 S CA -0.666 57.540 58.200 0.010 0.000 0.850 2 S CB 2.012 65.217 63.200 0.008 0.000 1.151 2 S HN 0.958 nan 8.310 nan 0.000 0.491 3 K N -0.482 119.925 120.400 0.013 0.000 2.097 3 K HA 0.159 4.483 4.320 0.007 0.000 0.205 3 K C -0.039 176.574 176.600 0.021 0.000 1.050 3 K CA 0.933 57.230 56.287 0.016 0.000 0.938 3 K CB -0.258 32.249 32.500 0.011 0.000 0.718 3 K HN 0.608 nan 8.250 nan 0.000 0.442 4 L N 1.424 122.656 121.223 0.016 0.000 2.307 4 L HA 0.290 4.634 4.340 0.007 0.000 0.284 4 L C -0.643 176.242 176.870 0.024 0.000 1.023 4 L CA -0.679 54.173 54.840 0.020 0.000 0.810 4 L CB 1.978 44.041 42.059 0.008 0.000 1.231 4 L HN -0.041 nan 8.230 nan 0.000 0.423 5 T N 2.016 116.591 114.554 0.035 0.000 2.792 5 T HA 0.375 4.729 4.350 0.007 0.000 0.280 5 T C -0.058 174.661 174.700 0.032 0.000 0.990 5 T CA -0.419 61.699 62.100 0.029 0.000 0.960 5 T CB 2.176 71.063 68.868 0.032 0.000 0.939 5 T HN 0.163 nan 8.240 nan 0.000 0.439 6 V N 4.065 123.991 119.914 0.019 0.000 2.530 6 V HA 0.234 4.358 4.120 0.007 0.000 0.282 6 V C 0.234 176.336 176.094 0.014 0.000 1.048 6 V CA -0.433 61.875 62.300 0.014 0.000 0.997 6 V CB 1.203 33.024 31.823 -0.004 0.000 0.987 6 V HN 0.673 nan 8.190 nan 0.000 0.477 7 V N 4.533 124.459 119.914 0.021 0.000 2.394 7 V HA 0.752 4.876 4.120 0.007 0.000 0.282 7 V C 0.352 176.447 176.094 0.003 0.000 1.031 7 V CA -0.260 62.053 62.300 0.020 0.000 0.881 7 V CB 1.373 33.221 31.823 0.041 0.000 0.982 7 V HN 0.995 nan 8.190 nan 0.000 0.451 8 A N 3.562 126.378 122.820 -0.007 0.000 2.569 8 A HA 0.643 4.967 4.320 0.007 0.000 0.282 8 A C -0.216 177.356 177.584 -0.021 0.000 1.165 8 A CA -0.367 51.657 52.037 -0.023 0.000 0.747 8 A CB 1.355 20.332 19.000 -0.038 0.000 1.215 8 A HN 0.738 nan 8.150 nan 0.000 0.431 9 S N 3.690 119.382 115.700 -0.014 0.000 2.499 9 S HA 0.568 5.042 4.470 0.007 0.000 0.279 9 S C -1.382 173.182 174.600 -0.060 0.000 1.219 9 S CA -1.372 56.812 58.200 -0.028 0.000 1.062 9 S CB 0.876 64.079 63.200 0.005 0.000 0.978 9 S HN 0.496 nan 8.310 nan 0.000 0.489 10 P HA 0.062 nan 4.420 nan 0.000 0.237 10 P C 0.966 178.174 177.300 -0.153 0.000 1.178 10 P CA 0.471 63.511 63.100 -0.099 0.000 0.766 10 P CB 0.091 31.736 31.700 -0.092 0.000 0.876 11 L N -1.486 119.586 121.223 -0.252 0.000 2.354 11 L HA 0.232 4.576 4.340 0.007 0.000 0.212 11 L C 1.458 178.156 176.870 -0.287 0.000 1.091 11 L CA 0.021 54.563 54.840 -0.496 0.000 0.828 11 L CB -0.447 40.938 42.059 -1.122 0.000 0.973 11 L HN -0.124 nan 8.230 nan 0.000 0.461 12 A N 0.190 122.988 122.820 -0.036 0.000 2.271 12 A HA 0.528 4.852 4.320 0.007 0.000 0.288 12 A C -2.333 175.290 177.584 0.064 0.000 1.094 12 A CA -1.413 50.718 52.037 0.157 0.000 0.828 12 A CB -0.153 18.960 19.000 0.189 0.000 1.091 12 A HN -0.108 nan 8.150 nan 0.000 0.493 13 P HA 0.027 nan 4.420 nan 0.000 0.265 13 P C -0.276 177.038 177.300 0.023 0.000 1.187 13 P CA 0.197 63.320 63.100 0.038 0.000 0.766 13 P CB 0.326 32.054 31.700 0.046 0.000 0.820 14 E N 2.207 122.405 120.200 -0.004 0.000 2.384 14 E HA 0.213 4.567 4.350 0.007 0.000 0.266 14 E C -0.269 176.300 176.600 -0.053 0.000 1.012 14 E CA -0.553 55.826 56.400 -0.036 0.000 0.901 14 E CB 0.287 29.964 29.700 -0.038 0.000 0.967 14 E HN 0.418 nan 8.360 nan 0.000 0.435 15 A N 4.964 127.675 122.820 -0.182 0.000 2.666 15 A HA 0.242 4.566 4.320 0.007 0.000 0.301 15 A C -0.138 177.241 177.584 -0.342 0.000 1.470 15 A CA -0.540 51.186 52.037 -0.518 0.000 1.159 15 A CB -0.524 17.952 19.000 -0.874 0.000 1.116 15 A HN 0.436 nan 8.150 nan 0.000 0.548 16 V N 1.632 121.494 119.914 -0.087 0.000 2.407 16 V HA 0.904 5.029 4.120 0.007 0.000 0.278 16 V C 0.680 176.833 176.094 0.100 0.000 1.037 16 V CA 0.284 62.583 62.300 -0.002 0.000 0.900 16 V CB 0.123 31.965 31.823 0.032 0.000 0.983 16 V HN 2.278 nan 8.190 nan 0.000 0.459 17 G N 3.644 112.475 108.800 0.051 0.000 2.445 17 G HA2 0.240 4.204 3.960 0.007 0.000 0.212 17 G HA3 0.240 4.204 3.960 0.007 0.000 0.212 17 G C 0.369 175.336 174.900 0.112 0.000 1.217 17 G CA -0.184 44.979 45.100 0.105 0.000 1.002 17 G HN 2.102 nan 8.290 nan 0.000 0.574 18 A N 0.448 123.379 122.820 0.185 0.000 2.929 18 A HA 0.706 5.031 4.320 0.007 0.000 0.279 18 A C 0.075 177.795 177.584 0.227 0.000 1.418 18 A CA 1.107 53.229 52.037 0.142 0.000 1.035 18 A CB -1.182 17.878 19.000 0.102 0.000 1.047 18 A HN 2.047 nan 8.150 nan 0.000 0.609 19 Y N -3.747 116.562 120.300 0.014 0.000 2.655 19 Y HA 0.778 5.332 4.550 0.006 0.000 0.336 19 Y C -0.476 175.437 175.900 0.021 0.000 1.154 19 Y CA -1.155 56.957 58.100 0.020 0.000 1.055 19 Y CB 0.699 39.174 38.460 0.025 0.000 1.295 19 Y HN -0.108 nan 8.280 nan 0.000 0.465 20 S N 0.913 116.568 115.700 -0.075 0.000 2.532 20 S HA 0.229 4.703 4.470 0.007 0.000 0.301 20 S C 0.268 174.848 174.600 -0.033 0.000 1.083 20 S CA -0.873 57.241 58.200 -0.144 0.000 1.025 20 S CB 1.888 65.072 63.200 -0.026 0.000 1.056 20 S HN 0.856 nan 8.310 nan 0.000 0.494 21 Q N 0.736 120.498 119.800 -0.064 0.000 2.112 21 Q HA -0.014 4.330 4.340 0.007 0.000 0.206 21 Q C 0.517 176.588 176.000 0.120 0.000 0.987 21 Q CA 1.336 57.180 55.803 0.068 0.000 0.858 21 Q CB -0.000 28.762 28.738 0.041 0.000 0.905 21 Q HN 0.741 nan 8.270 nan 0.000 0.420 22 A N -0.522 122.353 122.820 0.091 0.000 2.610 22 A HA 0.606 4.930 4.320 0.007 0.000 0.291 22 A C -1.613 176.036 177.584 0.107 0.000 1.086 22 A CA -0.742 51.367 52.037 0.121 0.000 0.677 22 A CB 1.466 20.532 19.000 0.110 0.000 1.278 22 A HN 0.067 nan 8.150 nan 0.000 0.414 23 I N 1.204 121.863 120.570 0.147 0.000 2.545 23 I HA 0.431 4.605 4.170 0.007 0.000 0.292 23 I C -0.662 175.570 176.117 0.192 0.000 1.040 23 I CA -0.385 60.992 61.300 0.127 0.000 1.068 23 I CB 1.611 39.664 38.000 0.088 0.000 1.251 23 I HN 0.570 nan 8.210 nan 0.000 0.424 24 I N 4.908 125.561 120.570 0.138 0.000 2.353 24 I HA 0.419 4.593 4.170 0.007 0.000 0.293 24 I C -0.214 175.990 176.117 0.145 0.000 0.992 24 I CA -0.373 61.017 61.300 0.151 0.000 1.268 24 I CB 1.698 39.750 38.000 0.088 0.000 1.387 24 I HN 0.480 nan 8.210 nan 0.000 0.478 25 C N 6.756 126.178 119.300 0.203 0.000 2.716 25 C HA 0.374 4.838 4.460 0.007 0.000 0.366 25 C C -0.186 174.902 174.990 0.164 0.000 1.073 25 C CA -0.586 58.521 59.018 0.149 0.000 1.260 25 C CB 0.010 27.805 27.740 0.092 0.000 1.755 25 C HN 0.943 nan 8.230 nan 0.000 0.475 26 N N 3.426 122.185 118.700 0.098 0.000 2.740 26 N HA -0.179 4.565 4.740 0.007 0.000 0.248 26 N C 0.873 176.429 175.510 0.077 0.000 1.062 26 N CA 2.290 55.388 53.050 0.080 0.000 0.704 26 N CB -1.353 37.183 38.487 0.082 0.000 0.968 26 N HN 2.073 nan 8.380 nan 0.000 0.547 27 G N -2.370 106.471 108.800 0.068 0.000 2.148 27 G HA2 -0.317 3.647 3.960 0.007 0.000 0.254 27 G HA3 -0.317 3.647 3.960 0.007 0.000 0.254 27 G C -0.037 174.883 174.900 0.033 0.000 0.981 27 G CA 0.791 45.918 45.100 0.045 0.000 0.670 27 G HN 0.335 nan 8.290 nan 0.000 0.528 28 M N -0.087 119.547 119.600 0.057 0.000 2.602 28 M HA 0.654 5.138 4.480 0.007 0.000 0.312 28 M C -0.155 176.121 176.300 -0.040 0.000 1.181 28 M CA -1.083 54.191 55.300 -0.043 0.000 0.910 28 M CB 2.009 34.535 32.600 -0.123 0.000 1.723 28 M HN -0.008 nan 8.290 nan 0.000 0.459 29 V N 2.779 122.590 119.914 -0.172 0.000 2.378 29 V HA 0.392 4.517 4.120 0.007 0.000 0.288 29 V C -1.338 174.652 176.094 -0.173 0.000 1.016 29 V CA -0.631 61.639 62.300 -0.050 0.000 0.840 29 V CB 1.105 32.924 31.823 -0.006 0.000 0.994 29 V HN 0.668 nan 8.190 nan 0.000 0.431 30 Y N 2.920 123.255 120.300 0.058 0.000 2.369 30 Y HA 0.463 5.021 4.550 0.014 0.000 0.337 30 Y C 0.462 176.408 175.900 0.077 0.000 0.961 30 Y CA -0.514 57.626 58.100 0.067 0.000 1.186 30 Y CB 1.294 39.790 38.460 0.060 0.000 1.139 30 Y HN 0.556 nan 8.280 nan 0.000 0.494 31 C N 2.132 121.536 119.300 0.173 0.000 2.350 31 C HA 0.474 4.938 4.460 0.007 0.000 0.348 31 C C 0.666 175.754 174.990 0.164 0.000 1.260 31 C CA -0.804 58.306 59.018 0.153 0.000 1.966 31 C CB 0.553 28.364 27.740 0.120 0.000 2.380 31 C HN 0.849 nan 8.230 nan 0.000 0.535 32 S N 1.296 117.101 115.700 0.174 0.000 2.580 32 S HA 0.353 4.827 4.470 0.007 0.000 0.266 32 S C 0.735 175.414 174.600 0.131 0.000 1.354 32 S CA -0.241 58.061 58.200 0.169 0.000 1.008 32 S CB 0.405 63.762 63.200 0.262 0.000 0.898 32 S HN 1.049 nan 8.310 nan 0.000 0.555 33 G N 1.703 110.556 108.800 0.087 0.000 2.334 33 G HA2 0.209 4.174 3.960 0.007 0.000 0.261 33 G HA3 0.209 4.174 3.960 0.007 0.000 0.261 33 G C -0.296 174.650 174.900 0.077 0.000 1.257 33 G CA -0.366 44.776 45.100 0.070 0.000 0.935 33 G HN 0.460 nan 8.290 nan 0.000 0.480 34 Q N 0.764 120.620 119.800 0.093 0.000 2.243 34 Q HA 0.409 4.753 4.340 0.007 0.000 0.252 34 Q C 0.658 176.713 176.000 0.090 0.000 0.909 34 Q CA -0.270 55.591 55.803 0.096 0.000 0.922 34 Q CB 2.092 30.887 28.738 0.095 0.000 1.215 34 Q HN 0.715 nan 8.270 nan 0.000 0.427 35 I N -2.803 117.826 120.570 0.098 0.000 3.100 35 I HA 0.658 4.832 4.170 0.007 0.000 0.312 35 I C 0.890 177.105 176.117 0.164 0.000 1.063 35 I CA -1.172 60.218 61.300 0.149 0.000 1.031 35 I CB 1.384 39.502 38.000 0.196 0.000 1.243 35 I HN 0.517 nan 8.210 nan 0.000 0.483 36 G N 3.175 112.148 108.800 0.287 0.000 3.530 36 G HA2 0.356 4.320 3.960 0.007 0.000 0.269 36 G HA3 0.356 4.320 3.960 0.007 0.000 0.269 36 G C 0.117 175.149 174.900 0.220 0.000 1.314 36 G CA -0.352 44.903 45.100 0.258 0.000 1.441 36 G HN 0.393 nan 8.290 nan 0.000 0.595 37 L N 0.274 121.511 121.223 0.024 0.000 2.371 37 L HA 0.279 4.623 4.340 0.007 0.000 0.272 37 L C -0.162 176.708 176.870 0.000 0.000 1.124 37 L CA -0.731 54.042 54.840 -0.111 0.000 0.816 37 L CB 1.272 43.200 42.059 -0.218 0.000 1.129 37 L HN 0.035 nan 8.230 nan 0.000 0.448 38 D N 1.700 122.101 120.400 0.001 0.000 2.329 38 D HA 0.113 4.758 4.640 0.007 0.000 0.232 38 D C 0.843 177.151 176.300 0.013 0.000 1.088 38 D CA -0.534 53.489 54.000 0.038 0.000 0.835 38 D CB 1.326 42.154 40.800 0.046 0.000 1.078 38 D HN 0.328 nan 8.370 nan 0.000 0.495 39 R N 3.837 124.353 120.500 0.027 0.000 2.139 39 R HA -0.116 4.229 4.340 0.007 0.000 0.243 39 R C 1.370 177.663 176.300 -0.012 0.000 1.145 39 R CA 1.688 57.788 56.100 -0.000 0.000 0.976 39 R CB -0.006 30.291 30.300 -0.006 0.000 0.866 39 R HN 0.380 nan 8.270 nan 0.000 0.449 40 K N -1.101 119.297 120.400 -0.003 0.000 2.211 40 K HA -0.061 4.264 4.320 0.007 0.000 0.203 40 K C 1.583 178.180 176.600 -0.006 0.000 1.050 40 K CA 1.723 58.005 56.287 -0.007 0.000 0.945 40 K CB 0.123 32.623 32.500 -0.001 0.000 0.732 40 K HN 0.504 nan 8.250 nan 0.000 0.451 41 T N -4.421 110.131 114.554 -0.003 0.000 2.990 41 T HA 0.193 4.547 4.350 0.007 0.000 0.250 41 T C 1.483 176.172 174.700 -0.018 0.000 1.041 41 T CA 0.504 62.601 62.100 -0.004 0.000 1.010 41 T CB 0.700 69.573 68.868 0.007 0.000 1.003 41 T HN 0.268 nan 8.240 nan 0.000 0.499 42 G N 1.513 110.293 108.800 -0.033 0.000 2.189 42 G HA2 -0.203 3.762 3.960 0.007 0.000 0.267 42 G HA3 -0.203 3.762 3.960 0.007 0.000 0.267 42 G C -0.335 174.505 174.900 -0.099 0.000 0.975 42 G CA 0.437 45.503 45.100 -0.057 0.000 0.644 42 G HN 0.627 nan 8.290 nan 0.000 0.537 43 D N -0.718 119.633 120.400 -0.081 0.000 2.340 43 D HA 0.606 5.250 4.640 0.007 0.000 0.243 43 D C 0.458 176.700 176.300 -0.097 0.000 0.988 43 D CA -0.775 53.171 54.000 -0.090 0.000 0.959 43 D CB 0.565 41.373 40.800 0.013 0.000 1.226 43 D HN -0.053 nan 8.370 nan 0.000 0.509 44 F N 0.839 120.804 119.950 0.024 0.000 2.602 44 F HA 0.129 4.660 4.527 0.006 0.000 0.367 44 F C 1.751 177.566 175.800 0.023 0.000 1.126 44 F CA -0.143 57.872 58.000 0.024 0.000 1.321 44 F CB 0.415 39.427 39.000 0.019 0.000 1.094 44 F HN 0.434 nan 8.300 nan 0.000 0.594 45 A N 2.468 125.423 122.820 0.225 0.000 2.019 45 A HA 0.329 4.653 4.320 0.007 0.000 0.219 45 A C 1.196 178.849 177.584 0.114 0.000 1.164 45 A CA 1.588 53.704 52.037 0.131 0.000 0.644 45 A CB -0.830 18.233 19.000 0.105 0.000 0.805 45 A HN 0.975 nan 8.150 nan 0.000 0.449 46 G N -2.526 106.352 108.800 0.131 0.000 2.488 46 G HA2 0.423 4.387 3.960 0.007 0.000 0.301 46 G HA3 0.423 4.387 3.960 0.007 0.000 0.301 46 G C -0.137 174.786 174.900 0.039 0.000 1.339 46 G CA -0.171 44.974 45.100 0.076 0.000 0.803 46 G HN -0.032 nan 8.290 nan 0.000 0.482 47 K N -0.601 119.802 120.400 0.005 0.000 2.400 47 K HA 0.128 4.452 4.320 0.007 0.000 0.194 47 K C 1.153 177.719 176.600 -0.057 0.000 1.033 47 K CA 0.905 57.165 56.287 -0.044 0.000 1.021 47 K CB 0.298 32.783 32.500 -0.025 0.000 0.808 47 K HN 0.627 nan 8.250 nan 0.000 0.505 48 T N -1.343 113.195 114.554 -0.026 0.000 2.918 48 T HA 0.157 4.511 4.350 0.007 0.000 0.283 48 T C 1.143 175.832 174.700 -0.017 0.000 1.001 48 T CA -0.777 61.311 62.100 -0.020 0.000 1.041 48 T CB 1.347 70.213 68.868 -0.002 0.000 1.028 48 T HN -0.104 nan 8.240 nan 0.000 0.511 49 I N 1.043 121.607 120.570 -0.010 0.000 2.248 49 I HA -0.119 4.055 4.170 0.007 0.000 0.248 49 I C 2.106 178.250 176.117 0.046 0.000 1.107 49 I CA 1.664 62.974 61.300 0.016 0.000 1.373 49 I CB -0.671 37.347 38.000 0.029 0.000 1.055 49 I HN 0.828 nan 8.210 nan 0.000 0.418 50 E N 0.449 120.669 120.200 0.032 0.000 2.051 50 E HA -0.222 4.132 4.350 0.007 0.000 0.192 50 E C 2.165 178.785 176.600 0.033 0.000 0.991 50 E CA 1.798 58.216 56.400 0.031 0.000 0.799 50 E CB -0.215 29.494 29.700 0.015 0.000 0.748 50 E HN 0.600 nan 8.360 nan 0.000 0.449 51 E N 0.291 120.509 120.200 0.030 0.000 2.072 51 E HA -0.165 4.190 4.350 0.007 0.000 0.190 51 E C 2.184 178.819 176.600 0.059 0.000 0.982 51 E CA 0.897 57.320 56.400 0.038 0.000 0.803 51 E CB -0.031 29.692 29.700 0.038 0.000 0.755 51 E HN 0.272 nan 8.360 nan 0.000 0.453 52 Q N 0.219 120.056 119.800 0.063 0.000 2.119 52 Q HA -0.096 4.249 4.340 0.007 0.000 0.201 52 Q C 2.353 178.421 176.000 0.113 0.000 0.972 52 Q CA 1.245 57.106 55.803 0.097 0.000 0.847 52 Q CB 0.059 28.824 28.738 0.045 0.000 0.903 52 Q HN 0.113 nan 8.270 nan 0.000 0.433 53 S N 0.971 116.744 115.700 0.121 0.000 2.356 53 S HA -0.139 4.335 4.470 0.007 0.000 0.223 53 S C 1.743 176.401 174.600 0.097 0.000 1.032 53 S CA 1.156 59.469 58.200 0.188 0.000 1.005 53 S CB -0.090 63.260 63.200 0.248 0.000 0.867 53 S HN 0.278 nan 8.310 nan 0.000 0.449 54 K N 0.794 121.217 120.400 0.039 0.000 2.032 54 K HA -0.176 4.148 4.320 0.007 0.000 0.209 54 K C 2.455 179.043 176.600 -0.021 0.000 1.048 54 K CA 1.479 57.757 56.287 -0.015 0.000 0.927 54 K CB -0.212 32.278 32.500 -0.017 0.000 0.712 54 K HN 0.143 nan 8.250 nan 0.000 0.441 55 Q N 0.973 120.786 119.800 0.021 0.000 2.124 55 Q HA -0.114 4.231 4.340 0.007 0.000 0.202 55 Q C 1.896 177.904 176.000 0.013 0.000 0.977 55 Q CA 1.330 57.146 55.803 0.021 0.000 0.850 55 Q CB -0.142 28.641 28.738 0.075 0.000 0.901 55 Q HN 0.087 nan 8.270 nan 0.000 0.429 56 V N 0.113 120.062 119.914 0.059 0.000 2.287 56 V HA -0.303 3.822 4.120 0.007 0.000 0.248 56 V C 2.201 178.296 176.094 0.001 0.000 1.053 56 V CA 1.900 64.242 62.300 0.069 0.000 1.027 56 V CB -0.561 31.347 31.823 0.141 0.000 0.646 56 V HN 0.444 nan 8.190 nan 0.000 0.447 57 M N -0.505 119.074 119.600 -0.035 0.000 2.159 57 M HA -0.137 4.348 4.480 0.007 0.000 0.263 57 M C 2.231 178.379 176.300 -0.254 0.000 1.063 57 M CA 1.898 57.102 55.300 -0.161 0.000 1.110 57 M CB -1.954 30.507 32.600 -0.231 0.000 1.374 57 M HN 0.373 nan 8.290 nan 0.000 0.411 58 T N 1.265 115.661 114.554 -0.262 0.000 2.777 58 T HA -0.089 4.265 4.350 0.007 0.000 0.266 58 T C 1.721 176.032 174.700 -0.648 0.000 1.040 58 T CA 1.368 63.191 62.100 -0.461 0.000 1.141 58 T CB -0.246 68.397 68.868 -0.375 0.000 0.868 58 T HN 0.306 nan 8.240 nan 0.000 0.444 59 N N 1.321 119.834 118.700 -0.310 0.000 2.084 59 N HA 0.011 4.756 4.740 0.007 0.000 0.190 59 N C 1.869 177.342 175.510 -0.062 0.000 1.030 59 N CA 0.860 53.849 53.050 -0.102 0.000 0.849 59 N CB -0.654 37.860 38.487 0.044 0.000 1.012 59 N HN 0.313 nan 8.380 nan 0.000 0.423 60 L N 1.154 122.330 121.223 -0.077 0.000 2.042 60 L HA -0.168 4.176 4.340 0.007 0.000 0.210 60 L C 2.466 179.293 176.870 -0.073 0.000 1.076 60 L CA 1.256 56.074 54.840 -0.036 0.000 0.749 60 L CB -0.337 41.705 42.059 -0.029 0.000 0.893 60 L HN 0.198 nan 8.230 nan 0.000 0.432 61 K N -0.642 119.643 120.400 -0.191 0.000 2.044 61 K HA -0.253 4.072 4.320 0.007 0.000 0.210 61 K C 2.258 178.835 176.600 -0.037 0.000 1.049 61 K CA 1.820 58.002 56.287 -0.176 0.000 0.927 61 K CB -0.229 32.104 32.500 -0.277 0.000 0.713 61 K HN 0.097 nan 8.250 nan 0.000 0.443 62 Y N 0.734 121.014 120.300 -0.034 0.000 2.114 62 Y HA -0.238 4.317 4.550 0.008 0.000 0.282 62 Y C 2.402 178.296 175.900 -0.010 0.000 1.165 62 Y CA 0.974 59.061 58.100 -0.020 0.000 1.148 62 Y CB -1.022 37.430 38.460 -0.014 0.000 0.972 62 Y HN -0.119 nan 8.280 nan 0.000 0.504 63 V N -0.054 119.962 119.914 0.170 0.000 2.295 63 V HA -0.289 3.835 4.120 0.007 0.000 0.246 63 V C 2.453 178.591 176.094 0.074 0.000 1.049 63 V CA 1.680 64.043 62.300 0.106 0.000 1.024 63 V CB -0.976 30.906 31.823 0.098 0.000 0.648 63 V HN 0.334 nan 8.190 nan 0.000 0.447 64 L N -0.311 120.946 121.223 0.056 0.000 2.012 64 L HA -0.226 4.119 4.340 0.007 0.000 0.210 64 L C 2.621 179.511 176.870 0.033 0.000 1.073 64 L CA 1.904 56.766 54.840 0.037 0.000 0.748 64 L CB -0.666 41.404 42.059 0.019 0.000 0.891 64 L HN 0.372 nan 8.230 nan 0.000 0.431 65 E N -0.385 119.839 120.200 0.040 0.000 2.110 65 E HA -0.271 4.083 4.350 0.007 0.000 0.193 65 E C 2.043 178.664 176.600 0.035 0.000 0.988 65 E CA 1.178 57.600 56.400 0.036 0.000 0.804 65 E CB -0.006 29.724 29.700 0.050 0.000 0.745 65 E HN 0.371 nan 8.360 nan 0.000 0.458 66 E N 1.130 121.356 120.200 0.045 0.000 2.110 66 E HA -0.134 4.221 4.350 0.007 0.000 0.193 66 E C 1.712 178.326 176.600 0.024 0.000 0.988 66 E CA 1.259 57.676 56.400 0.028 0.000 0.804 66 E CB -0.132 29.586 29.700 0.029 0.000 0.745 66 E HN 0.212 nan 8.360 nan 0.000 0.458 67 A N -0.472 122.366 122.820 0.031 0.000 2.209 67 A HA 0.242 4.567 4.320 0.007 0.000 0.212 67 A C 1.859 179.456 177.584 0.021 0.000 1.158 67 A CA 1.077 53.131 52.037 0.029 0.000 0.742 67 A CB -0.774 18.248 19.000 0.037 0.000 0.790 67 A HN 0.584 nan 8.150 nan 0.000 0.472 68 G N -1.272 107.538 108.800 0.016 0.000 2.141 68 G HA2 -0.222 3.743 3.960 0.007 0.000 0.242 68 G HA3 -0.222 3.743 3.960 0.007 0.000 0.242 68 G C 0.483 175.386 174.900 0.005 0.000 0.982 68 G CA 0.852 45.958 45.100 0.010 0.000 0.662 68 G HN 1.002 nan 8.290 nan 0.000 0.527 69 S N -0.964 114.740 115.700 0.007 0.000 2.561 69 S HA 0.932 5.406 4.470 0.007 0.000 0.282 69 S C 0.552 175.148 174.600 -0.006 0.000 1.123 69 S CA 1.126 59.325 58.200 -0.001 0.000 1.011 69 S CB 1.519 64.722 63.200 0.004 0.000 1.244 69 S HN 2.017 nan 8.310 nan 0.000 0.503 70 S N -0.614 115.079 115.700 -0.011 0.000 2.636 70 S HA 0.342 4.817 4.470 0.007 0.000 0.266 70 S C 0.472 175.064 174.600 -0.013 0.000 1.147 70 S CA -0.754 57.432 58.200 -0.024 0.000 0.815 70 S CB 0.362 63.538 63.200 -0.041 0.000 1.119 70 S HN 0.498 nan 8.310 nan 0.000 0.470 71 M N 1.085 120.665 119.600 -0.034 0.000 2.229 71 M HA -0.020 4.464 4.480 0.007 0.000 0.264 71 M C 0.762 177.132 176.300 0.117 0.000 1.063 71 M CA 1.479 56.797 55.300 0.030 0.000 1.114 71 M CB -1.547 30.948 32.600 -0.175 0.000 1.387 71 M HN 0.711 nan 8.290 nan 0.000 0.420 72 D N 0.557 120.898 120.400 -0.098 0.000 2.310 72 D HA -0.064 4.580 4.640 0.007 0.000 0.212 72 D C 1.305 177.234 176.300 -0.619 0.000 0.965 72 D CA 0.911 54.657 54.000 -0.424 0.000 0.879 72 D CB 0.007 40.663 40.800 -0.239 0.000 0.921 72 D HN 0.369 nan 8.370 nan 0.000 0.510 73 K N -0.047 120.211 120.400 -0.237 0.000 2.387 73 K HA 0.151 4.476 4.320 0.007 0.000 0.198 73 K C -0.041 176.560 176.600 0.002 0.000 1.022 73 K CA -0.142 56.071 56.287 -0.124 0.000 1.128 73 K CB 1.412 33.874 32.500 -0.063 0.000 0.853 73 K HN -0.098 nan 8.250 nan 0.000 0.523 74 V N 1.653 121.634 119.914 0.111 0.000 2.572 74 V HA -0.043 4.081 4.120 0.007 0.000 0.291 74 V C 1.357 177.562 176.094 0.184 0.000 1.039 74 V CA 0.152 62.563 62.300 0.186 0.000 1.055 74 V CB 1.443 33.460 31.823 0.323 0.000 0.969 74 V HN 0.002 nan 8.190 nan 0.000 0.482 75 V N 3.800 123.757 119.914 0.071 0.000 2.575 75 V HA 0.170 4.294 4.120 0.007 0.000 0.242 75 V C 0.524 176.616 176.094 -0.003 0.000 1.045 75 V CA 1.051 63.371 62.300 0.033 0.000 1.065 75 V CB 0.104 31.928 31.823 0.001 0.000 0.717 75 V HN 0.888 nan 8.190 nan 0.000 0.467 76 K N 0.586 120.993 120.400 0.011 0.000 2.542 76 K HA 0.493 4.817 4.320 0.007 0.000 0.259 76 K C -0.761 175.884 176.600 0.075 0.000 0.932 76 K CA -0.031 56.270 56.287 0.023 0.000 0.820 76 K CB 2.056 34.574 32.500 0.029 0.000 1.345 76 K HN 0.252 nan 8.250 nan 0.000 0.432 77 T N -0.727 113.893 114.554 0.110 0.000 2.924 77 T HA 0.700 5.055 4.350 0.007 0.000 0.291 77 T C -0.761 174.032 174.700 0.156 0.000 1.045 77 T CA -0.723 61.489 62.100 0.187 0.000 1.015 77 T CB 1.708 70.788 68.868 0.353 0.000 1.103 77 T HN 0.399 nan 8.240 nan 0.000 0.496 78 T N 1.274 115.923 114.554 0.158 0.000 2.812 78 T HA 0.549 4.903 4.350 0.007 0.000 0.282 78 T C -0.753 173.985 174.700 0.064 0.000 0.990 78 T CA -0.558 61.620 62.100 0.130 0.000 0.960 78 T CB 0.474 69.442 68.868 0.167 0.000 0.948 78 T HN 0.908 nan 8.240 nan 0.000 0.438 79 C N 4.583 123.863 119.300 -0.033 0.000 2.301 79 C HA 0.652 5.117 4.460 0.007 0.000 0.323 79 C C -0.432 174.275 174.990 -0.472 0.000 1.265 79 C CA -1.036 57.867 59.018 -0.192 0.000 1.503 79 C CB -0.772 26.877 27.740 -0.152 0.000 2.195 79 C HN 0.714 nan 8.230 nan 0.000 0.477 80 L N 4.527 125.425 121.223 -0.542 0.000 2.296 80 L HA 0.642 4.987 4.340 0.007 0.000 0.286 80 L C -0.127 176.427 176.870 -0.526 0.000 1.023 80 L CA 0.032 54.430 54.840 -0.736 0.000 0.812 80 L CB 0.754 42.459 42.059 -0.590 0.000 1.223 80 L HN 0.506 nan 8.230 nan 0.000 0.421 81 L N 1.892 122.835 121.223 -0.466 0.000 2.334 81 L HA 0.615 4.960 4.340 0.007 0.000 0.273 81 L C 1.164 177.917 176.870 -0.195 0.000 1.013 81 L CA -0.590 54.066 54.840 -0.308 0.000 0.816 81 L CB 1.896 43.812 42.059 -0.237 0.000 1.278 81 L HN 0.761 nan 8.230 nan 0.000 0.431 82 A N 0.563 123.300 122.820 -0.139 0.000 2.066 82 A HA -0.055 4.269 4.320 0.007 0.000 0.218 82 A C 0.391 177.940 177.584 -0.059 0.000 1.157 82 A CA 1.179 53.164 52.037 -0.087 0.000 0.670 82 A CB -0.202 18.748 19.000 -0.083 0.000 0.804 82 A HN 0.730 nan 8.150 nan 0.000 0.453 83 D N -1.787 118.579 120.400 -0.058 0.000 2.736 83 D HA 0.308 4.952 4.640 0.007 0.000 0.243 83 D C 0.366 176.658 176.300 -0.014 0.000 1.304 83 D CA -0.647 53.336 54.000 -0.028 0.000 0.934 83 D CB 0.944 41.731 40.800 -0.021 0.000 1.382 83 D HN -0.089 nan 8.370 nan 0.000 0.571 84 I N 3.941 124.507 120.570 -0.007 0.000 2.315 84 I HA -0.216 3.958 4.170 0.007 0.000 0.251 84 I C 1.968 178.116 176.117 0.051 0.000 1.125 84 I CA 1.577 62.881 61.300 0.006 0.000 1.392 84 I CB 0.080 38.063 38.000 -0.030 0.000 1.065 84 I HN 0.424 nan 8.210 nan 0.000 0.424 85 K N -0.041 120.382 120.400 0.038 0.000 2.280 85 K HA -0.163 4.162 4.320 0.007 0.000 0.202 85 K C 1.054 177.710 176.600 0.093 0.000 1.047 85 K CA 1.216 57.538 56.287 0.057 0.000 0.942 85 K CB -0.249 32.270 32.500 0.032 0.000 0.739 85 K HN 0.367 nan 8.250 nan 0.000 0.457 86 D N 0.097 120.551 120.400 0.090 0.000 2.349 86 D HA -0.066 4.579 4.640 0.007 0.000 0.224 86 D C 1.157 177.568 176.300 0.184 0.000 1.029 86 D CA 0.190 54.252 54.000 0.104 0.000 0.879 86 D CB -0.093 40.742 40.800 0.057 0.000 0.906 86 D HN 0.089 nan 8.370 nan 0.000 0.528 87 F N 1.776 121.753 119.950 0.045 0.000 2.126 87 F HA -0.145 4.384 4.527 0.004 0.000 0.299 87 F C 2.185 178.055 175.800 0.116 0.000 1.096 87 F CA 1.870 59.920 58.000 0.083 0.000 1.255 87 F CB -0.344 38.677 39.000 0.035 0.000 0.997 87 F HN 0.009 nan 8.300 nan 0.000 0.479 88 G N -0.445 108.436 108.800 0.135 0.000 2.433 88 G HA2 -0.254 3.710 3.960 0.007 0.000 0.216 88 G HA3 -0.254 3.710 3.960 0.007 0.000 0.216 88 G C 1.802 176.679 174.900 -0.039 0.000 1.186 88 G CA 1.003 46.106 45.100 0.004 0.000 0.779 88 G HN 0.391 nan 8.290 nan 0.000 0.543 89 V N 0.224 120.153 119.914 0.025 0.000 2.343 89 V HA -0.077 4.047 4.120 0.007 0.000 0.247 89 V C 2.357 178.458 176.094 0.011 0.000 1.051 89 V CA 2.231 64.541 62.300 0.016 0.000 1.036 89 V CB -0.470 31.376 31.823 0.038 0.000 0.654 89 V HN 0.357 nan 8.190 nan 0.000 0.451 90 F N 2.123 122.029 119.950 -0.074 0.000 2.095 90 F HA -0.231 4.299 4.527 0.004 0.000 0.298 90 F C 2.151 177.895 175.800 -0.095 0.000 1.104 90 F CA 2.542 60.498 58.000 -0.073 0.000 1.232 90 F CB -0.857 38.092 39.000 -0.086 0.000 0.987 90 F HN 0.392 nan 8.300 nan 0.000 0.475 91 N N 0.131 118.607 118.700 -0.373 0.000 2.149 91 N HA -0.116 4.628 4.740 0.007 0.000 0.188 91 N C 2.089 177.420 175.510 -0.299 0.000 1.019 91 N CA 1.754 54.510 53.050 -0.489 0.000 0.857 91 N CB -0.827 37.341 38.487 -0.532 0.000 0.997 91 N HN 0.405 nan 8.380 nan 0.000 0.426 92 G N 0.189 108.863 108.800 -0.209 0.000 2.402 92 G HA2 -0.142 3.822 3.960 0.007 0.000 0.216 92 G HA3 -0.142 3.822 3.960 0.007 0.000 0.216 92 G C 1.557 176.379 174.900 -0.130 0.000 1.162 92 G CA 0.731 45.755 45.100 -0.126 0.000 0.777 92 G HN 0.364 nan 8.290 nan 0.000 0.539 93 I N -0.876 119.588 120.570 -0.177 0.000 2.252 93 I HA -0.102 4.072 4.170 0.007 0.000 0.245 93 I C 2.400 178.395 176.117 -0.202 0.000 1.102 93 I CA 0.921 62.121 61.300 -0.167 0.000 1.385 93 I CB -0.257 37.663 38.000 -0.134 0.000 1.064 93 I HN 0.245 nan 8.210 nan 0.000 0.414 94 Y N 1.755 121.745 120.300 -0.517 0.000 2.081 94 Y HA -0.376 4.174 4.550 0.000 0.000 0.280 94 Y C 2.563 178.384 175.900 -0.131 0.000 1.163 94 Y CA 1.861 59.708 58.100 -0.421 0.000 1.135 94 Y CB -0.301 37.707 38.460 -0.753 0.000 0.970 94 Y HN 0.138 nan 8.280 nan 0.000 0.498 95 A N 0.370 123.245 122.820 0.092 0.000 1.908 95 A HA -0.243 4.081 4.320 0.007 0.000 0.218 95 A C 2.145 179.722 177.584 -0.011 0.000 1.181 95 A CA 2.623 54.704 52.037 0.073 0.000 0.627 95 A CB -1.614 17.405 19.000 0.033 0.000 0.818 95 A HN 0.628 nan 8.150 nan 0.000 0.445 96 E N -0.456 119.706 120.200 -0.063 0.000 2.110 96 E HA 0.029 4.383 4.350 0.007 0.000 0.193 96 E C 2.247 178.773 176.600 -0.123 0.000 0.988 96 E CA 1.986 58.339 56.400 -0.077 0.000 0.804 96 E CB -1.096 28.556 29.700 -0.080 0.000 0.745 96 E HN 1.032 nan 8.360 nan 0.000 0.458 97 A N -0.770 121.923 122.820 -0.210 0.000 1.969 97 A HA 0.217 4.541 4.320 0.007 0.000 0.218 97 A C 2.008 179.344 177.584 -0.414 0.000 1.169 97 A CA 1.334 53.163 52.037 -0.346 0.000 0.635 97 A CB -0.357 18.347 19.000 -0.493 0.000 0.810 97 A HN 0.451 nan 8.150 nan 0.000 0.445 98 F N -0.553 119.257 119.950 -0.234 0.000 2.743 98 F HA 0.306 4.846 4.527 0.023 0.000 0.297 98 F C 2.014 177.775 175.800 -0.065 0.000 1.131 98 F CA 0.376 58.277 58.000 -0.164 0.000 1.426 98 F CB -0.326 38.530 39.000 -0.241 0.000 1.116 98 F HN 0.440 nan 8.300 nan 0.000 0.583 99 G N 1.011 109.851 108.800 0.067 0.000 2.596 99 G HA2 -0.402 3.563 3.960 0.007 0.000 0.304 99 G HA3 -0.402 3.563 3.960 0.007 0.000 0.304 99 G C 1.076 176.022 174.900 0.077 0.000 1.189 99 G CA 0.611 45.740 45.100 0.049 0.000 0.986 99 G HN 0.276 nan 8.290 nan 0.000 0.548 100 N N 1.202 119.951 118.700 0.082 0.000 2.336 100 N HA 0.065 4.809 4.740 0.007 0.000 0.189 100 N C 0.651 176.221 175.510 0.100 0.000 1.113 100 N CA 0.730 53.822 53.050 0.070 0.000 0.858 100 N CB 0.064 38.582 38.487 0.052 0.000 0.970 100 N HN 0.661 nan 8.380 nan 0.000 0.471 101 H N 1.423 120.516 119.070 0.040 0.000 2.582 101 H HA 0.246 4.801 4.556 -0.003 0.000 0.345 101 H C -0.409 174.872 175.328 -0.078 0.000 1.104 101 H CA 0.271 56.322 56.048 0.005 0.000 1.390 101 H CB 0.548 30.346 29.762 0.060 0.000 1.461 101 H HN -0.224 nan 8.280 nan 0.000 0.551 102 K N 6.341 126.295 120.400 -0.744 0.000 2.687 102 K HA 0.260 4.585 4.320 0.007 0.000 0.197 102 K C -2.554 173.673 176.600 -0.621 0.000 1.049 102 K CA -1.697 54.275 56.287 -0.525 0.000 1.030 102 K CB 1.255 33.613 32.500 -0.237 0.000 1.261 102 K HN 0.547 nan 8.250 nan 0.000 0.565 103 P HA 0.026 nan 4.420 nan 0.000 0.271 103 P C -0.329 176.844 177.300 -0.213 0.000 1.244 103 P CA -0.377 62.461 63.100 -0.436 0.000 0.793 103 P CB 0.563 32.002 31.700 -0.436 0.000 0.984 104 A N 1.476 124.227 122.820 -0.115 0.000 2.386 104 A HA 0.459 4.784 4.320 0.007 0.000 0.246 104 A C 0.285 177.859 177.584 -0.017 0.000 1.089 104 A CA 0.247 52.254 52.037 -0.051 0.000 0.790 104 A CB -0.110 18.877 19.000 -0.022 0.000 1.042 104 A HN 0.615 nan 8.150 nan 0.000 0.497 105 R N -0.558 119.947 120.500 0.008 0.000 2.594 105 R HA 0.578 4.922 4.340 0.007 0.000 0.265 105 R C -1.370 174.964 176.300 0.055 0.000 1.070 105 R CA -0.071 56.048 56.100 0.032 0.000 0.909 105 R CB 1.787 32.077 30.300 -0.016 0.000 1.243 105 R HN 1.188 nan 8.270 nan 0.000 0.455 106 A N 2.406 125.279 122.820 0.088 0.000 2.401 106 A HA 0.785 5.110 4.320 0.007 0.000 0.310 106 A C -1.264 176.411 177.584 0.152 0.000 1.075 106 A CA -0.588 51.524 52.037 0.125 0.000 0.746 106 A CB 1.458 20.547 19.000 0.147 0.000 1.277 106 A HN 0.736 nan 8.150 nan 0.000 0.425 107 C N 0.887 120.301 119.300 0.189 0.000 2.698 107 C HA 0.924 5.388 4.460 0.007 0.000 0.309 107 C C -0.913 174.217 174.990 0.233 0.000 1.186 107 C CA -0.684 58.422 59.018 0.147 0.000 1.474 107 C CB 0.418 28.304 27.740 0.245 0.000 2.020 107 C HN 1.000 nan 8.230 nan 0.000 0.474 108 F N -0.301 119.638 119.950 -0.019 0.000 2.773 108 F HA 0.812 5.341 4.527 0.003 0.000 0.314 108 F C -0.632 175.138 175.800 -0.051 0.000 1.160 108 F CA -1.061 56.913 58.000 -0.043 0.000 0.920 108 F CB 0.603 39.580 39.000 -0.039 0.000 1.323 108 F HN 0.711 nan 8.300 nan 0.000 0.457 109 A N 1.585 124.477 122.820 0.120 0.000 2.274 109 A HA 0.859 5.183 4.320 0.007 0.000 0.309 109 A C -0.154 177.542 177.584 0.187 0.000 1.226 109 A CA -0.130 51.915 52.037 0.014 0.000 0.853 109 A CB 0.242 19.249 19.000 0.012 0.000 1.146 109 A HN 1.569 nan 8.150 nan 0.000 0.518 110 A N 1.556 124.413 122.820 0.061 0.000 2.271 110 A HA 0.623 4.947 4.320 0.007 0.000 0.288 110 A C 1.425 179.055 177.584 0.077 0.000 1.094 110 A CA 0.145 52.282 52.037 0.165 0.000 0.828 110 A CB 0.166 19.222 19.000 0.093 0.000 1.091 110 A HN 1.895 nan 8.150 nan 0.000 0.493 111 A N 0.339 123.204 122.820 0.076 0.000 1.930 111 A HA 0.425 4.750 4.320 0.007 0.000 0.217 111 A C 1.127 178.723 177.584 0.020 0.000 1.175 111 A CA 1.965 54.024 52.037 0.037 0.000 0.627 111 A CB -0.433 18.586 19.000 0.032 0.000 0.815 111 A HN 2.345 nan 8.150 nan 0.000 0.443 112 A N -1.819 121.015 122.820 0.024 0.000 2.605 112 A HA 0.645 4.970 4.320 0.007 0.000 0.294 112 A C -1.092 176.498 177.584 0.011 0.000 1.062 112 A CA -0.543 51.500 52.037 0.010 0.000 0.682 112 A CB 0.613 19.621 19.000 0.013 0.000 1.278 112 A HN 0.269 nan 8.150 nan 0.000 0.410 113 L N 0.868 122.092 121.223 0.002 0.000 2.323 113 L HA 0.548 4.893 4.340 0.007 0.000 0.265 113 L C -2.337 174.555 176.870 0.036 0.000 1.012 113 L CA -2.373 52.472 54.840 0.008 0.000 0.820 113 L CB 2.108 44.159 42.059 -0.013 0.000 1.334 113 L HN 0.444 nan 8.230 nan 0.000 0.427 114 P HA 0.018 nan 4.420 nan 0.000 0.264 114 P C -0.558 176.819 177.300 0.128 0.000 1.183 114 P CA 0.203 63.336 63.100 0.055 0.000 0.763 114 P CB 0.232 31.946 31.700 0.023 0.000 0.807 115 K N 2.325 122.799 120.400 0.122 0.000 3.130 115 K HA -0.228 4.097 4.320 0.007 0.000 0.282 115 K C 1.000 177.752 176.600 0.253 0.000 1.145 115 K CA 0.689 57.095 56.287 0.198 0.000 0.831 115 K CB -2.315 30.315 32.500 0.216 0.000 1.226 115 K HN 0.948 nan 8.250 nan 0.000 0.478 116 G N -0.601 108.272 108.800 0.121 0.000 2.168 116 G HA2 -0.290 3.675 3.960 0.007 0.000 0.257 116 G HA3 -0.290 3.675 3.960 0.007 0.000 0.257 116 G C 0.318 175.161 174.900 -0.094 0.000 0.997 116 G CA 0.469 45.582 45.100 0.021 0.000 0.708 116 G HN 0.965 nan 8.290 nan 0.000 0.520 117 A N -0.686 122.142 122.820 0.013 0.000 2.555 117 A HA 0.527 4.851 4.320 0.007 0.000 0.233 117 A C 1.540 179.025 177.584 -0.164 0.000 1.060 117 A CA 0.773 52.736 52.037 -0.124 0.000 0.759 117 A CB 0.209 19.328 19.000 0.198 0.000 0.995 117 A HN 0.844 nan 8.150 nan 0.000 0.506 118 L N 1.627 122.717 121.223 -0.222 0.000 2.418 118 L HA 0.165 4.509 4.340 0.007 0.000 0.218 118 L C 0.408 177.202 176.870 -0.127 0.000 1.125 118 L CA 0.530 55.278 54.840 -0.154 0.000 0.835 118 L CB -0.024 41.946 42.059 -0.149 0.000 0.953 118 L HN 0.540 nan 8.230 nan 0.000 0.454 119 V N -0.465 119.390 119.914 -0.098 0.000 3.000 119 V HA 0.403 4.527 4.120 0.007 0.000 0.300 119 V C -1.825 174.230 176.094 -0.065 0.000 1.251 119 V CA -0.519 61.699 62.300 -0.137 0.000 0.972 119 V CB 2.547 34.290 31.823 -0.133 0.000 1.065 119 V HN 0.182 nan 8.190 nan 0.000 0.431 120 E N 4.065 124.192 120.200 -0.122 0.000 2.292 120 E HA 0.770 5.125 4.350 0.007 0.000 0.272 120 E C -2.177 174.395 176.600 -0.047 0.000 0.881 120 E CA -0.586 55.787 56.400 -0.044 0.000 0.754 120 E CB 2.509 32.184 29.700 -0.042 0.000 1.201 120 E HN 0.602 nan 8.360 nan 0.000 0.425 121 V N 3.917 123.862 119.914 0.052 0.000 2.638 121 V HA 0.346 4.471 4.120 0.007 0.000 0.306 121 V C -0.519 175.651 176.094 0.126 0.000 1.052 121 V CA -0.737 61.630 62.300 0.112 0.000 0.885 121 V CB 1.673 33.649 31.823 0.254 0.000 0.999 121 V HN 0.781 nan 8.190 nan 0.000 0.424 122 E N 3.431 123.709 120.200 0.131 0.000 2.299 122 E HA 0.896 5.250 4.350 0.007 0.000 0.260 122 E C -0.755 175.942 176.600 0.161 0.000 0.944 122 E CA -0.772 55.710 56.400 0.137 0.000 0.815 122 E CB 2.417 32.190 29.700 0.122 0.000 1.252 122 E HN 0.825 nan 8.360 nan 0.000 0.418 123 C N -0.734 118.653 119.300 0.146 0.000 3.321 123 C HA 0.755 5.220 4.460 0.007 0.000 0.329 123 C C -1.092 173.943 174.990 0.075 0.000 1.394 123 C CA -0.928 58.169 59.018 0.133 0.000 1.291 123 C CB -0.176 27.667 27.740 0.172 0.000 1.606 123 C HN 0.836 nan 8.230 nan 0.000 0.463 124 I N 1.698 122.280 120.570 0.019 0.000 2.530 124 I HA 0.757 4.931 4.170 0.007 0.000 0.297 124 I C 0.427 176.494 176.117 -0.083 0.000 1.011 124 I CA -0.222 61.004 61.300 -0.123 0.000 1.107 124 I CB 1.859 39.739 38.000 -0.199 0.000 1.285 124 I HN 1.162 nan 8.210 nan 0.000 0.436 125 A N 3.365 126.109 122.820 -0.127 0.000 2.532 125 A HA 0.831 5.155 4.320 0.007 0.000 0.290 125 A C -0.738 176.794 177.584 -0.087 0.000 1.143 125 A CA -0.568 51.437 52.037 -0.054 0.000 0.728 125 A CB 2.070 21.070 19.000 -0.001 0.000 1.317 125 A HN 0.544 nan 8.150 nan 0.000 0.414 126 T N 0.102 114.630 114.554 -0.045 0.000 2.940 126 T HA 0.630 4.985 4.350 0.007 0.000 0.288 126 T C 0.065 174.751 174.700 -0.022 0.000 1.033 126 T CA -0.473 61.604 62.100 -0.039 0.000 1.033 126 T CB 0.245 69.098 68.868 -0.024 0.000 1.079 126 T HN 0.497 nan 8.240 nan 0.000 0.496 127 L N 0.000 121.216 121.223 -0.012 0.000 2.949 127 L HA 0.000 4.344 4.340 0.007 0.000 0.249 127 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 127 L CB 0.000 42.062 42.059 0.005 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502