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 1f8a_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSHGMADEEK LPPGWEKRMS RSSGRVYYFN HITNASQWER PSXXXXXXXX DATA SEQUENCE XXXXEPARVR CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI DATA SEQUENCE KSGEEDFESL ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM DATA SEQUENCE SGPVFTDSGI HIILRTE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.113 45.100 0.022 0.000 0.502 2 S N 0.119 115.839 115.700 0.033 0.000 2.632 2 S HA 0.386 4.855 4.470 -0.001 0.000 0.271 2 S C 1.152 175.794 174.600 0.069 0.000 1.260 2 S CA 0.382 58.615 58.200 0.055 0.000 1.010 2 S CB 1.400 64.630 63.200 0.050 0.000 0.965 2 S HN 0.356 nan 8.310 nan 0.000 0.534 3 H N 2.088 121.162 119.070 0.007 0.000 2.394 3 H HA -0.141 4.415 4.556 -0.001 0.000 0.297 3 H C 1.519 176.851 175.328 0.007 0.000 1.113 3 H CA 1.973 58.025 56.048 0.007 0.000 1.277 3 H CB -0.666 29.099 29.762 0.006 0.000 1.370 3 H HN 0.830 nan 8.280 nan 0.000 0.506 4 G N 0.243 109.079 108.800 0.059 0.000 3.383 4 G HA2 0.280 4.239 3.960 -0.001 0.000 0.251 4 G HA3 0.280 4.239 3.960 -0.001 0.000 0.251 4 G C 0.121 175.009 174.900 -0.020 0.000 1.203 4 G CA -0.322 44.782 45.100 0.007 0.000 0.852 4 G HN 0.184 nan 8.290 nan 0.000 0.531 5 M N -0.085 119.494 119.600 -0.035 0.000 2.593 5 M HA 0.559 5.039 4.480 -0.001 0.000 0.290 5 M C -0.238 176.043 176.300 -0.031 0.000 1.244 5 M CA -0.923 54.364 55.300 -0.021 0.000 0.857 5 M CB 2.144 34.743 32.600 -0.001 0.000 1.738 5 M HN -0.012 nan 8.290 nan 0.000 0.461 6 A N 1.171 123.979 122.820 -0.019 0.000 2.445 6 A HA 0.317 4.636 4.320 -0.001 0.000 0.242 6 A C -0.262 177.319 177.584 -0.005 0.000 1.075 6 A CA -0.011 52.017 52.037 -0.015 0.000 0.777 6 A CB 0.052 19.049 19.000 -0.004 0.000 1.013 6 A HN 0.781 nan 8.150 nan 0.000 0.493 7 D N 0.251 120.648 120.400 -0.004 0.000 2.433 7 D HA 0.524 5.164 4.640 -0.001 0.000 0.255 7 D C 0.348 176.658 176.300 0.017 0.000 1.226 7 D CA 0.422 54.425 54.000 0.006 0.000 1.015 7 D CB 0.776 41.578 40.800 0.003 0.000 1.091 7 D HN 0.738 nan 8.370 nan 0.000 0.527 8 E N -1.407 118.808 120.200 0.024 0.000 2.427 8 E HA 0.172 4.521 4.350 -0.001 0.000 0.279 8 E C -0.796 175.828 176.600 0.040 0.000 1.120 8 E CA -0.926 55.495 56.400 0.035 0.000 0.869 8 E CB 1.045 30.774 29.700 0.049 0.000 1.393 8 E HN 0.379 nan 8.360 nan 0.000 0.443 9 E N -0.040 120.189 120.200 0.047 0.000 7.515 9 E HA -0.302 4.047 4.350 -0.001 0.000 0.161 9 E C -0.389 176.229 176.600 0.031 0.000 1.490 9 E CA 1.377 57.804 56.400 0.044 0.000 2.612 9 E CB -0.534 29.215 29.700 0.082 0.000 1.681 9 E HN 0.656 nan 8.360 nan 0.000 0.403 10 K N -1.004 119.410 120.400 0.023 0.000 3.248 10 K HA 0.439 4.758 4.320 -0.001 0.000 0.255 10 K C -0.862 175.763 176.600 0.043 0.000 1.395 10 K CA -0.210 56.086 56.287 0.016 0.000 1.139 10 K CB 0.268 32.756 32.500 -0.021 0.000 2.091 10 K HN 0.274 nan 8.250 nan 0.000 0.408 11 L N 1.402 122.631 121.223 0.009 0.000 2.626 11 L HA -0.109 4.230 4.340 -0.001 0.000 0.619 11 L C -2.682 174.249 176.870 0.101 0.000 1.001 11 L CA -0.104 54.765 54.840 0.048 0.000 1.326 11 L CB -1.570 40.592 42.059 0.171 0.000 1.890 11 L HN 0.253 nan 8.230 nan 0.000 0.909 12 P HA 0.177 nan 4.420 nan 0.000 0.271 12 P C -2.289 175.138 177.300 0.211 0.000 1.233 12 P CA -0.742 62.443 63.100 0.142 0.000 0.795 12 P CB 0.108 31.901 31.700 0.155 0.000 0.936 13 P HA 0.029 nan 4.420 nan 0.000 0.266 13 P C 0.979 178.272 177.300 -0.012 0.000 1.193 13 P CA 1.569 64.712 63.100 0.072 0.000 0.770 13 P CB -0.035 31.693 31.700 0.046 0.000 0.836 14 G N -0.066 108.638 108.800 -0.160 0.000 2.241 14 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 14 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 14 G C -0.414 173.958 174.900 -0.880 0.000 0.998 14 G CA -0.535 44.172 45.100 -0.654 0.000 0.621 14 G HN 0.404 nan 8.290 nan 0.000 0.519 15 W N 1.956 123.087 121.300 -0.282 0.000 2.448 15 W HA 0.654 5.313 4.660 -0.001 0.000 0.339 15 W C 0.550 177.074 176.519 0.008 0.000 1.124 15 W CA -0.103 57.155 57.345 -0.144 0.000 1.262 15 W CB 0.932 30.370 29.460 -0.036 0.000 1.251 15 W HN 0.432 nan 8.180 nan 0.000 0.597 16 E N 0.966 121.398 120.200 0.386 0.000 2.390 16 E HA 0.395 4.744 4.350 -0.001 0.000 0.277 16 E C -1.518 175.241 176.600 0.265 0.000 0.939 16 E CA -1.300 55.287 56.400 0.310 0.000 0.769 16 E CB 2.046 31.926 29.700 0.300 0.000 1.251 16 E HN 0.323 nan 8.360 nan 0.000 0.450 17 K N 1.895 122.355 120.400 0.101 0.000 2.118 17 K HA 0.440 4.760 4.320 -0.001 0.000 0.267 17 K C -0.702 175.743 176.600 -0.257 0.000 0.991 17 K CA -0.379 55.798 56.287 -0.184 0.000 0.916 17 K CB 1.019 33.412 32.500 -0.178 0.000 1.041 17 K HN 0.620 nan 8.250 nan 0.000 0.455 18 R N 2.500 122.683 120.500 -0.528 0.000 2.795 18 R HA 0.448 4.787 4.340 -0.001 0.000 0.268 18 R C -0.864 175.082 176.300 -0.591 0.000 1.041 18 R CA -1.012 54.743 56.100 -0.574 0.000 0.927 18 R CB 1.659 31.501 30.300 -0.763 0.000 1.235 18 R HN 0.485 nan 8.270 nan 0.000 0.463 19 M N 0.858 120.264 119.600 -0.323 0.000 2.456 19 M HA 0.266 4.746 4.480 -0.001 0.000 0.324 19 M C -0.274 176.148 176.300 0.203 0.000 1.124 19 M CA -0.679 54.596 55.300 -0.042 0.000 0.959 19 M CB 2.314 34.910 32.600 -0.005 0.000 1.692 19 M HN 0.561 nan 8.290 nan 0.000 0.444 20 S N 1.812 117.743 115.700 0.385 0.000 2.488 20 S HA 0.173 4.643 4.470 -0.001 0.000 0.278 20 S C 0.868 175.586 174.600 0.196 0.000 1.259 20 S CA -0.198 58.225 58.200 0.370 0.000 1.061 20 S CB 0.555 64.019 63.200 0.441 0.000 0.910 20 S HN 0.743 nan 8.310 nan 0.000 0.491 21 R N 3.030 123.615 120.500 0.140 0.000 2.120 21 R HA -0.045 4.294 4.340 -0.001 0.000 0.234 21 R C 2.615 178.959 176.300 0.074 0.000 1.123 21 R CA 1.632 57.780 56.100 0.081 0.000 0.975 21 R CB -0.538 29.793 30.300 0.052 0.000 0.866 21 R HN 0.728 nan 8.270 nan 0.000 0.446 22 S N -0.602 115.151 115.700 0.089 0.000 2.362 22 S HA -0.082 4.387 4.470 -0.001 0.000 0.221 22 S C 1.779 176.424 174.600 0.075 0.000 1.032 22 S CA 1.413 59.659 58.200 0.076 0.000 0.973 22 S CB -0.064 63.184 63.200 0.080 0.000 0.849 22 S HN 0.427 nan 8.310 nan 0.000 0.465 23 S N -1.292 114.472 115.700 0.107 0.000 2.512 23 S HA 0.463 4.932 4.470 -0.001 0.000 0.216 23 S C 1.550 176.191 174.600 0.068 0.000 1.006 23 S CA 0.748 58.991 58.200 0.072 0.000 0.915 23 S CB 0.179 63.410 63.200 0.050 0.000 0.824 23 S HN 1.348 nan 8.310 nan 0.000 0.497 24 G N 1.867 110.728 108.800 0.101 0.000 2.184 24 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.264 24 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.264 24 G C 0.108 175.067 174.900 0.099 0.000 0.975 24 G CA 0.278 45.428 45.100 0.083 0.000 0.642 24 G HN 0.762 nan 8.290 nan 0.000 0.536 25 R N 0.337 120.922 120.500 0.142 0.000 2.490 25 R HA 0.492 4.831 4.340 -0.001 0.000 0.280 25 R C 0.529 177.014 176.300 0.309 0.000 1.077 25 R CA -0.379 55.814 56.100 0.155 0.000 1.065 25 R CB 0.603 30.918 30.300 0.025 0.000 1.003 25 R HN 0.056 nan 8.270 nan 0.000 0.470 26 V N 5.485 125.528 119.914 0.215 0.000 2.775 26 V HA 0.207 4.326 4.120 -0.001 0.000 0.299 26 V C -0.455 175.825 176.094 0.310 0.000 1.062 26 V CA 0.169 62.547 62.300 0.130 0.000 1.063 26 V CB 0.698 32.512 31.823 -0.016 0.000 0.994 26 V HN 0.815 nan 8.190 nan 0.000 0.483 27 Y N 2.827 123.085 120.300 -0.071 0.000 2.655 27 Y HA 0.773 5.323 4.550 -0.001 0.000 0.336 27 Y C -1.798 173.861 175.900 -0.402 0.000 1.154 27 Y CA -1.928 56.128 58.100 -0.074 0.000 1.055 27 Y CB 1.384 39.737 38.460 -0.179 0.000 1.295 27 Y HN 0.432 nan 8.280 nan 0.000 0.465 28 Y N 1.829 122.335 120.300 0.343 0.000 2.393 28 Y HA 0.583 5.133 4.550 -0.001 0.000 0.341 28 Y C -1.128 175.156 175.900 0.639 0.000 0.988 28 Y CA -1.212 57.092 58.100 0.340 0.000 1.078 28 Y CB 1.899 40.464 38.460 0.175 0.000 1.203 28 Y HN 0.658 nan 8.280 nan 0.000 0.453 29 F N 3.893 124.134 119.950 0.485 0.000 2.507 29 F HA 0.476 5.003 4.527 -0.001 0.000 0.325 29 F C -0.922 174.911 175.800 0.056 0.000 1.116 29 F CA -1.015 57.168 58.000 0.305 0.000 0.930 29 F CB 1.232 40.334 39.000 0.171 0.000 1.146 29 F HN 0.487 nan 8.300 nan 0.000 0.447 30 N N 4.901 122.931 118.700 -1.115 0.000 2.437 30 N HA 0.095 4.834 4.740 -0.001 0.000 0.259 30 N C 0.595 175.180 175.510 -1.542 0.000 0.983 30 N CA -0.249 51.862 53.050 -1.565 0.000 0.937 30 N CB 0.541 37.871 38.487 -1.927 0.000 1.122 30 N HN 0.915 nan 8.380 nan 0.000 0.499 31 H N 3.118 121.563 119.070 -1.041 0.000 2.543 31 H HA 0.145 4.700 4.556 -0.001 0.000 0.269 31 H C 0.808 175.917 175.328 -0.366 0.000 1.005 31 H CA 0.073 55.713 56.048 -0.680 0.000 1.146 31 H CB 0.522 30.154 29.762 -0.216 0.000 1.353 31 H HN 0.492 nan 8.280 nan 0.000 0.595 32 I N 1.158 121.496 120.570 -0.388 0.000 3.039 32 I HA -0.105 4.064 4.170 -0.001 0.000 0.270 32 I C 2.264 178.261 176.117 -0.201 0.000 1.150 32 I CA 1.120 62.302 61.300 -0.197 0.000 1.448 32 I CB 0.285 38.155 38.000 -0.217 0.000 1.197 32 I HN 0.254 nan 8.210 nan 0.000 0.450 33 T N -3.278 111.080 114.554 -0.328 0.000 3.037 33 T HA 0.125 4.474 4.350 -0.001 0.000 0.251 33 T C 0.867 175.465 174.700 -0.170 0.000 1.079 33 T CA 0.078 62.036 62.100 -0.236 0.000 1.067 33 T CB 0.033 68.740 68.868 -0.269 0.000 0.948 33 T HN 0.190 nan 8.240 nan 0.000 0.496 34 N N 1.130 119.669 118.700 -0.268 0.000 2.800 34 N HA -0.116 4.624 4.740 -0.001 0.000 0.250 34 N C 0.038 175.610 175.510 0.104 0.000 1.078 34 N CA 0.839 53.873 53.050 -0.028 0.000 0.804 34 N CB -1.699 36.914 38.487 0.210 0.000 1.135 34 N HN 0.903 nan 8.380 nan 0.000 0.565 35 A N -0.317 122.448 122.820 -0.092 0.000 2.316 35 A HA 0.696 5.015 4.320 -0.001 0.000 0.284 35 A C 0.390 178.093 177.584 0.200 0.000 1.115 35 A CA 0.035 52.100 52.037 0.047 0.000 0.812 35 A CB 0.820 19.824 19.000 0.005 0.000 1.064 35 A HN 0.119 nan 8.150 nan 0.000 0.489 36 S N 0.565 116.404 115.700 0.230 0.000 2.500 36 S HA 0.632 5.102 4.470 -0.001 0.000 0.301 36 S C -0.731 173.942 174.600 0.121 0.000 1.092 36 S CA -0.635 57.726 58.200 0.268 0.000 1.030 36 S CB 1.432 64.662 63.200 0.051 0.000 1.031 36 S HN 0.793 nan 8.310 nan 0.000 0.483 37 Q N 0.679 120.600 119.800 0.202 0.000 2.377 37 Q HA 0.390 4.729 4.340 -0.001 0.000 0.279 37 Q C -0.618 175.480 176.000 0.162 0.000 1.049 37 Q CA -1.012 54.843 55.803 0.086 0.000 0.825 37 Q CB 0.765 29.610 28.738 0.180 0.000 1.401 37 Q HN 0.665 nan 8.270 nan 0.000 0.404 38 W N 1.027 122.461 121.300 0.223 0.000 2.409 38 W HA -0.043 4.616 4.660 -0.001 0.000 0.299 38 W C 1.119 177.805 176.519 0.279 0.000 1.203 38 W CA 0.588 58.080 57.345 0.243 0.000 1.298 38 W CB 0.444 29.985 29.460 0.135 0.000 1.127 38 W HN 0.664 nan 8.180 nan 0.000 0.528 39 E N 2.733 123.152 120.200 0.365 0.000 2.376 39 E HA -0.024 4.325 4.350 -0.001 0.000 0.266 39 E C -0.126 176.380 176.600 -0.156 0.000 1.009 39 E CA -0.344 56.131 56.400 0.127 0.000 0.902 39 E CB 0.566 30.288 29.700 0.037 0.000 0.972 39 E HN 0.009 nan 8.360 nan 0.000 0.439 40 R N 6.169 126.421 120.500 -0.412 0.000 2.446 40 R HA 0.031 4.370 4.340 -0.001 0.000 0.314 40 R C -1.387 174.448 176.300 -0.775 0.000 1.003 40 R CA -0.845 54.553 56.100 -1.168 0.000 1.018 40 R CB 0.527 30.352 30.300 -0.791 0.000 0.945 40 R HN 0.452 nan 8.270 nan 0.000 0.419 41 P HA -0.122 nan 4.420 nan 0.000 0.220 41 P C -0.330 176.619 177.300 -0.585 0.000 1.148 41 P CA 0.930 63.517 63.100 -0.857 0.000 0.803 41 P CB 0.227 30.921 31.700 -1.677 0.000 0.782 56 P HA 0.412 nan 4.420 nan 0.000 0.278 56 P C -0.019 177.417 177.300 0.227 0.000 1.258 56 P CA -0.177 63.001 63.100 0.130 0.000 0.811 56 P CB 1.461 33.197 31.700 0.060 0.000 1.063 57 A N 1.275 124.183 122.820 0.147 0.000 1.930 57 A HA 0.017 4.337 4.320 -0.001 0.000 0.215 57 A C 1.176 178.914 177.584 0.257 0.000 1.176 57 A CA 0.829 52.960 52.037 0.157 0.000 0.632 57 A CB -0.219 18.823 19.000 0.070 0.000 0.819 57 A HN 0.742 nan 8.150 nan 0.000 0.445 58 R N -0.904 119.677 120.500 0.136 0.000 2.725 58 R HA 0.609 4.948 4.340 -0.001 0.000 0.277 58 R C -1.448 174.683 176.300 -0.281 0.000 0.987 58 R CA -0.287 55.810 56.100 -0.006 0.000 0.901 58 R CB 1.769 32.050 30.300 -0.033 0.000 1.207 58 R HN 0.336 nan 8.270 nan 0.000 0.463 59 V N -0.805 118.717 119.914 -0.652 0.000 3.007 59 V HA 0.687 4.807 4.120 -0.001 0.000 0.311 59 V C -0.937 174.702 176.094 -0.758 0.000 1.120 59 V CA -1.198 60.656 62.300 -0.744 0.000 0.980 59 V CB 2.026 33.219 31.823 -1.049 0.000 1.033 59 V HN 0.971 nan 8.190 nan 0.000 0.429 60 R N 1.528 121.770 120.500 -0.430 0.000 2.445 60 R HA 0.838 5.178 4.340 -0.001 0.000 0.308 60 R C -1.388 174.833 176.300 -0.132 0.000 0.961 60 R CA -0.097 55.860 56.100 -0.237 0.000 0.862 60 R CB 1.515 31.747 30.300 -0.113 0.000 1.144 60 R HN 1.020 nan 8.270 nan 0.000 0.447 61 C N 1.294 120.634 119.300 0.067 0.000 2.994 61 C HA 0.664 5.123 4.460 -0.001 0.000 0.304 61 C C -0.607 174.508 174.990 0.208 0.000 1.273 61 C CA -0.584 58.510 59.018 0.127 0.000 1.537 61 C CB 2.463 30.346 27.740 0.237 0.000 2.001 61 C HN 0.844 nan 8.230 nan 0.000 0.471 62 S N -0.612 115.204 115.700 0.195 0.000 2.566 62 S HA 0.820 5.289 4.470 -0.001 0.000 0.298 62 S C -0.988 173.956 174.600 0.573 0.000 1.083 62 S CA -0.524 57.888 58.200 0.354 0.000 0.978 62 S CB 1.342 64.746 63.200 0.340 0.000 1.073 62 S HN 1.000 nan 8.310 nan 0.000 0.491 63 H N -0.603 118.777 119.070 0.516 0.000 2.990 63 H HA 0.771 5.326 4.556 -0.002 0.000 0.343 63 H C -1.714 173.813 175.328 0.331 0.000 1.270 63 H CA -1.220 55.179 56.048 0.587 0.000 1.118 63 H CB 1.047 31.176 29.762 0.612 0.000 1.861 63 H HN 0.510 nan 8.280 nan 0.000 0.544 64 L N 2.742 123.989 121.223 0.040 0.000 2.372 64 L HA 0.434 4.774 4.340 -0.001 0.000 0.274 64 L C -1.751 174.984 176.870 -0.226 0.000 0.988 64 L CA -1.184 53.503 54.840 -0.256 0.000 0.833 64 L CB 1.510 43.375 42.059 -0.323 0.000 1.236 64 L HN 0.640 nan 8.230 nan 0.000 0.410 65 L N 5.995 126.989 121.223 -0.382 0.000 2.309 65 L HA 0.650 4.990 4.340 -0.001 0.000 0.282 65 L C -1.191 175.573 176.870 -0.176 0.000 1.036 65 L CA -0.161 54.469 54.840 -0.351 0.000 0.806 65 L CB 1.868 43.676 42.059 -0.418 0.000 1.220 65 L HN 0.359 nan 8.230 nan 0.000 0.429 66 V N 5.387 125.219 119.914 -0.136 0.000 2.376 66 V HA 0.429 4.549 4.120 -0.001 0.000 0.287 66 V C 0.015 176.095 176.094 -0.024 0.000 1.015 66 V CA -0.826 61.455 62.300 -0.032 0.000 0.834 66 V CB 1.244 33.075 31.823 0.013 0.000 1.001 66 V HN 0.755 nan 8.190 nan 0.000 0.428 67 K N 3.483 123.864 120.400 -0.031 0.000 2.107 67 K HA 0.657 4.976 4.320 -0.001 0.000 0.251 67 K C -0.510 176.112 176.600 0.037 0.000 1.012 67 K CA -0.510 55.738 56.287 -0.065 0.000 0.920 67 K CB 0.774 33.224 32.500 -0.084 0.000 1.033 67 K HN 0.994 nan 8.250 nan 0.000 0.478 68 H N -2.819 116.242 119.070 -0.015 0.000 3.037 68 H HA 0.449 5.005 4.556 -0.001 0.000 0.355 68 H C -1.239 174.088 175.328 -0.002 0.000 1.263 68 H CA -1.152 54.893 56.048 -0.005 0.000 1.129 68 H CB 1.376 31.142 29.762 0.007 0.000 1.861 68 H HN 0.532 nan 8.280 nan 0.000 0.546 69 S N 0.743 116.511 115.700 0.113 0.000 2.638 69 S HA 0.462 4.931 4.470 -0.001 0.000 0.302 69 S C -0.189 174.469 174.600 0.097 0.000 1.096 69 S CA -0.617 57.610 58.200 0.045 0.000 0.953 69 S CB 2.266 65.465 63.200 -0.001 0.000 1.107 69 S HN 0.671 nan 8.310 nan 0.000 0.503 70 Q N 0.529 120.360 119.800 0.050 0.000 2.040 70 Q HA 0.441 4.781 4.340 -0.001 0.000 0.212 70 Q C 0.280 176.275 176.000 -0.009 0.000 0.766 70 Q CA -0.041 55.786 55.803 0.040 0.000 0.967 70 Q CB 0.674 29.453 28.738 0.068 0.000 1.202 70 Q HN 0.705 nan 8.270 nan 0.000 0.446 71 S N 0.893 116.571 115.700 -0.037 0.000 2.580 71 S HA 0.256 4.725 4.470 -0.001 0.000 0.261 71 S C -0.003 174.548 174.600 -0.083 0.000 1.366 71 S CA 0.290 58.438 58.200 -0.086 0.000 0.996 71 S CB 0.284 63.405 63.200 -0.131 0.000 0.902 71 S HN 0.273 nan 8.310 nan 0.000 0.566 72 R N 1.857 122.286 120.500 -0.118 0.000 2.891 72 R HA 0.204 4.544 4.340 -0.001 0.000 0.202 72 R C -0.941 175.277 176.300 -0.137 0.000 1.510 72 R CA -0.409 55.633 56.100 -0.096 0.000 1.294 72 R CB 0.103 30.368 30.300 -0.058 0.000 1.556 72 R HN 0.405 nan 8.270 nan 0.000 0.694 73 R N 1.361 121.729 120.500 -0.219 0.000 2.560 73 R HA 0.356 4.695 4.340 -0.001 0.000 0.270 73 R C -1.964 174.266 176.300 -0.117 0.000 1.074 73 R CA -1.315 54.584 56.100 -0.335 0.000 1.140 73 R CB 0.453 30.250 30.300 -0.840 0.000 1.073 73 R HN 0.078 nan 8.270 nan 0.000 0.527 74 P HA -0.027 nan 4.420 nan 0.000 0.270 74 P C 0.222 177.657 177.300 0.224 0.000 1.223 74 P CA -0.051 63.138 63.100 0.148 0.000 0.785 74 P CB 0.776 32.604 31.700 0.214 0.000 0.923 75 S N 0.392 116.178 115.700 0.143 0.000 2.400 75 S HA -0.257 4.212 4.470 -0.001 0.000 0.234 75 S C 1.828 176.511 174.600 0.137 0.000 1.049 75 S CA 1.812 60.083 58.200 0.118 0.000 1.039 75 S CB -1.665 61.579 63.200 0.073 0.000 0.856 75 S HN 0.598 nan 8.310 nan 0.000 0.465 76 S N -0.290 115.497 115.700 0.146 0.000 2.442 76 S HA -0.025 4.445 4.470 -0.001 0.000 0.236 76 S C 0.350 174.965 174.600 0.023 0.000 1.007 76 S CA -0.005 58.228 58.200 0.055 0.000 0.965 76 S CB -0.839 62.353 63.200 -0.014 0.000 0.773 76 S HN 0.662 nan 8.310 nan 0.000 0.504 77 W N 2.977 124.279 121.300 0.002 0.000 2.170 77 W HA 0.437 5.096 4.660 -0.001 0.000 0.336 77 W C 1.118 177.639 176.519 0.002 0.000 1.283 77 W CA -1.027 56.319 57.345 0.002 0.000 1.224 77 W CB 0.432 29.893 29.460 0.002 0.000 1.132 77 W HN 0.042 nan 8.180 nan 0.000 0.571 78 R N 1.358 121.986 120.500 0.213 0.000 2.738 78 R HA 0.061 4.400 4.340 -0.001 0.000 0.268 78 R C 0.129 176.524 176.300 0.159 0.000 1.062 78 R CA -0.844 55.336 56.100 0.134 0.000 1.158 78 R CB 0.182 30.537 30.300 0.091 0.000 1.046 78 R HN 0.321 nan 8.270 nan 0.000 0.493 79 Q N 1.514 121.373 119.800 0.099 0.000 2.361 79 Q HA -0.055 4.284 4.340 -0.001 0.000 0.276 79 Q C -0.634 175.413 176.000 0.077 0.000 1.022 79 Q CA 0.669 56.519 55.803 0.079 0.000 0.898 79 Q CB 0.651 29.420 28.738 0.052 0.000 1.246 79 Q HN 0.221 nan 8.270 nan 0.000 0.410 80 E N 2.486 122.722 120.200 0.060 0.000 2.301 80 E HA 0.100 4.449 4.350 -0.001 0.000 0.275 80 E C 0.119 176.738 176.600 0.032 0.000 1.030 80 E CA -0.063 56.365 56.400 0.046 0.000 0.852 80 E CB 0.974 30.684 29.700 0.017 0.000 1.060 80 E HN 0.660 nan 8.360 nan 0.000 0.401 81 K N 2.109 122.527 120.400 0.029 0.000 2.032 81 K HA -0.045 4.275 4.320 -0.001 0.000 0.209 81 K C 0.613 177.224 176.600 0.017 0.000 1.048 81 K CA 0.883 57.183 56.287 0.022 0.000 0.927 81 K CB 0.060 32.571 32.500 0.018 0.000 0.712 81 K HN 0.370 nan 8.250 nan 0.000 0.441 82 I N 2.125 122.700 120.570 0.009 0.000 2.297 82 I HA 0.016 4.185 4.170 -0.001 0.000 0.291 82 I C 1.068 177.193 176.117 0.012 0.000 1.033 82 I CA 0.335 61.640 61.300 0.009 0.000 1.253 82 I CB 0.861 38.856 38.000 -0.007 0.000 1.396 82 I HN 0.199 nan 8.210 nan 0.000 0.476 83 T N 2.715 117.281 114.554 0.020 0.000 3.003 83 T HA 0.143 4.492 4.350 -0.001 0.000 0.261 83 T C 0.808 175.523 174.700 0.026 0.000 1.003 83 T CA -0.464 61.648 62.100 0.019 0.000 0.917 83 T CB 0.220 69.098 68.868 0.017 0.000 1.084 83 T HN 0.601 nan 8.240 nan 0.000 0.522 84 R N 2.150 122.671 120.500 0.034 0.000 2.738 84 R HA 0.448 4.788 4.340 -0.001 0.000 0.268 84 R C 0.239 176.573 176.300 0.056 0.000 1.062 84 R CA -0.187 55.933 56.100 0.034 0.000 1.158 84 R CB -0.199 30.118 30.300 0.028 0.000 1.046 84 R HN 0.220 nan 8.270 nan 0.000 0.493 85 T N -1.558 113.012 114.554 0.027 0.000 2.847 85 T HA 0.118 4.468 4.350 -0.001 0.000 0.279 85 T C 1.011 175.690 174.700 -0.035 0.000 0.984 85 T CA -0.750 61.361 62.100 0.017 0.000 0.988 85 T CB 1.357 70.219 68.868 -0.010 0.000 1.040 85 T HN 0.797 nan 8.240 nan 0.000 0.528 86 K N 0.147 120.463 120.400 -0.142 0.000 2.097 86 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 86 K C 2.183 178.663 176.600 -0.201 0.000 1.049 86 K CA 1.564 57.585 56.287 -0.444 0.000 0.933 86 K CB -0.166 32.081 32.500 -0.423 0.000 0.717 86 K HN 0.803 nan 8.250 nan 0.000 0.442 87 E N 0.452 120.591 120.200 -0.103 0.000 2.077 87 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 87 E C 1.745 178.305 176.600 -0.067 0.000 0.989 87 E CA 1.500 57.864 56.400 -0.062 0.000 0.800 87 E CB 0.130 29.803 29.700 -0.045 0.000 0.746 87 E HN 0.397 nan 8.360 nan 0.000 0.452 88 E N -0.068 120.093 120.200 -0.065 0.000 2.106 88 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 88 E C 1.981 178.528 176.600 -0.088 0.000 0.984 88 E CA 0.749 57.108 56.400 -0.068 0.000 0.806 88 E CB -0.063 29.610 29.700 -0.045 0.000 0.750 88 E HN 0.240 nan 8.360 nan 0.000 0.458 89 A N 1.335 124.108 122.820 -0.079 0.000 1.898 89 A HA -0.148 4.172 4.320 -0.001 0.000 0.216 89 A C 2.160 179.672 177.584 -0.119 0.000 1.181 89 A CA 0.915 52.907 52.037 -0.075 0.000 0.620 89 A CB -0.441 18.551 19.000 -0.014 0.000 0.819 89 A HN 0.215 nan 8.150 nan 0.000 0.442 90 L N 0.119 121.277 121.223 -0.108 0.000 2.093 90 L HA -0.099 4.241 4.340 -0.001 0.000 0.208 90 L C 2.159 178.961 176.870 -0.113 0.000 1.085 90 L CA 2.488 57.276 54.840 -0.088 0.000 0.755 90 L CB -0.632 41.435 42.059 0.012 0.000 0.904 90 L HN 0.600 nan 8.230 nan 0.000 0.435 91 E N -0.705 119.421 120.200 -0.123 0.000 2.072 91 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 91 E C 2.238 178.685 176.600 -0.254 0.000 0.985 91 E CA 1.295 57.606 56.400 -0.149 0.000 0.801 91 E CB -0.137 29.488 29.700 -0.125 0.000 0.750 91 E HN 0.575 nan 8.360 nan 0.000 0.452 92 L N 0.767 121.796 121.223 -0.324 0.000 2.046 92 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 92 L C 2.512 178.895 176.870 -0.811 0.000 1.077 92 L CA 0.572 55.041 54.840 -0.619 0.000 0.747 92 L CB -0.325 41.432 42.059 -0.504 0.000 0.896 92 L HN 0.278 nan 8.230 nan 0.000 0.432 93 I N 0.167 120.499 120.570 -0.397 0.000 2.179 93 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 93 I C 2.231 178.258 176.117 -0.150 0.000 1.088 93 I CA 1.481 62.663 61.300 -0.196 0.000 1.357 93 I CB -1.152 36.784 38.000 -0.107 0.000 1.051 93 I HN 0.392 nan 8.210 nan 0.000 0.409 94 N N 1.100 119.707 118.700 -0.154 0.000 2.166 94 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 94 N C 1.948 177.394 175.510 -0.106 0.000 1.019 94 N CA 1.484 54.479 53.050 -0.092 0.000 0.856 94 N CB -0.504 37.937 38.487 -0.077 0.000 0.993 94 N HN 0.412 nan 8.380 nan 0.000 0.426 95 G N -0.243 108.428 108.800 -0.214 0.000 2.402 95 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 95 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 95 G C 1.391 176.249 174.900 -0.070 0.000 1.162 95 G CA 0.349 45.337 45.100 -0.187 0.000 0.777 95 G HN 0.386 nan 8.290 nan 0.000 0.539 96 Y N 0.300 120.553 120.300 -0.079 0.000 2.200 96 Y HA -0.021 4.529 4.550 -0.001 0.000 0.290 96 Y C 2.797 178.694 175.900 -0.005 0.000 1.137 96 Y CA 0.195 58.258 58.100 -0.061 0.000 1.163 96 Y CB -0.114 38.294 38.460 -0.088 0.000 0.988 96 Y HN 0.103 nan 8.280 nan 0.000 0.518 97 I N 0.083 120.745 120.570 0.153 0.000 2.208 97 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 97 I C 2.731 178.901 176.117 0.089 0.000 1.097 97 I CA 1.302 62.675 61.300 0.122 0.000 1.363 97 I CB -0.405 37.644 38.000 0.081 0.000 1.051 97 I HN 0.335 nan 8.210 nan 0.000 0.413 98 Q N 1.772 121.605 119.800 0.055 0.000 2.084 98 Q HA -0.228 4.111 4.340 -0.001 0.000 0.202 98 Q C 2.041 178.078 176.000 0.062 0.000 0.978 98 Q CA 1.747 57.576 55.803 0.042 0.000 0.844 98 Q CB -0.041 28.706 28.738 0.014 0.000 0.898 98 Q HN 0.487 nan 8.270 nan 0.000 0.426 99 K N -0.063 120.384 120.400 0.079 0.000 2.148 99 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 99 K C 2.266 178.922 176.600 0.092 0.000 1.050 99 K CA 1.134 57.472 56.287 0.085 0.000 0.942 99 K CB -0.014 32.549 32.500 0.105 0.000 0.724 99 K HN 0.262 nan 8.250 nan 0.000 0.446 100 I N 1.149 121.787 120.570 0.113 0.000 2.286 100 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 100 I C 2.116 178.297 176.117 0.107 0.000 1.104 100 I CA 1.211 62.586 61.300 0.126 0.000 1.397 100 I CB -0.133 37.979 38.000 0.186 0.000 1.072 100 I HN 0.081 nan 8.210 nan 0.000 0.417 101 K N 0.693 121.150 120.400 0.095 0.000 2.148 101 K HA -0.119 4.200 4.320 -0.001 0.000 0.204 101 K C 2.096 178.741 176.600 0.074 0.000 1.050 101 K CA 1.739 58.074 56.287 0.080 0.000 0.942 101 K CB -0.160 32.381 32.500 0.067 0.000 0.724 101 K HN 0.359 nan 8.250 nan 0.000 0.446 102 S N -0.452 115.290 115.700 0.070 0.000 2.607 102 S HA 0.055 4.524 4.470 -0.001 0.000 0.224 102 S C 1.359 175.995 174.600 0.059 0.000 0.969 102 S CA 0.495 58.733 58.200 0.063 0.000 0.927 102 S CB 0.085 63.319 63.200 0.056 0.000 0.772 102 S HN 0.432 nan 8.310 nan 0.000 0.533 103 G N 1.054 109.892 108.800 0.064 0.000 2.155 103 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 103 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 103 G C 0.469 175.402 174.900 0.054 0.000 0.983 103 G CA 0.550 45.685 45.100 0.059 0.000 0.676 103 G HN 0.582 nan 8.290 nan 0.000 0.528 104 E N -0.590 119.644 120.200 0.057 0.000 2.158 104 E HA 0.030 4.380 4.350 -0.001 0.000 0.191 104 E C 0.661 177.294 176.600 0.056 0.000 0.982 104 E CA 0.806 57.238 56.400 0.053 0.000 0.823 104 E CB 0.098 29.831 29.700 0.054 0.000 0.766 104 E HN 0.551 nan 8.360 nan 0.000 0.468 105 E N 0.493 120.731 120.200 0.064 0.000 2.367 105 E HA 0.146 4.496 4.350 -0.001 0.000 0.273 105 E C -1.441 175.199 176.600 0.068 0.000 0.903 105 E CA -0.616 55.820 56.400 0.059 0.000 0.764 105 E CB 1.771 31.508 29.700 0.061 0.000 1.252 105 E HN -0.009 nan 8.360 nan 0.000 0.446 106 D N 0.831 121.266 120.400 0.058 0.000 2.210 106 D HA 0.101 4.740 4.640 -0.001 0.000 0.249 106 D C 0.731 177.091 176.300 0.100 0.000 1.062 106 D CA -0.463 53.589 54.000 0.087 0.000 0.891 106 D CB 0.646 41.487 40.800 0.068 0.000 1.186 106 D HN 0.309 nan 8.370 nan 0.000 0.432 107 F N 3.068 123.029 119.950 0.018 0.000 2.065 107 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 107 F C 1.900 177.702 175.800 0.004 0.000 1.112 107 F CA 1.698 59.709 58.000 0.017 0.000 1.212 107 F CB 0.206 39.224 39.000 0.030 0.000 0.975 107 F HN 0.412 nan 8.300 nan 0.000 0.476 108 E N 0.226 120.562 120.200 0.226 0.000 2.097 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.196 108 E C 2.420 178.998 176.600 -0.037 0.000 1.000 108 E CA 1.537 58.003 56.400 0.111 0.000 0.804 108 E CB -1.016 28.762 29.700 0.130 0.000 0.740 108 E HN 0.390 nan 8.360 nan 0.000 0.454 109 S N 0.897 116.574 115.700 -0.038 0.000 2.356 109 S HA -0.051 4.418 4.470 -0.001 0.000 0.223 109 S C 2.139 176.649 174.600 -0.150 0.000 1.032 109 S CA 0.714 58.868 58.200 -0.077 0.000 1.005 109 S CB -0.255 62.921 63.200 -0.041 0.000 0.867 109 S HN 0.173 nan 8.310 nan 0.000 0.449 110 L N 1.022 122.139 121.223 -0.178 0.000 2.083 110 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 110 L C 2.770 179.444 176.870 -0.327 0.000 1.083 110 L CA 1.123 55.821 54.840 -0.237 0.000 0.752 110 L CB -0.686 41.183 42.059 -0.316 0.000 0.899 110 L HN 0.334 nan 8.230 nan 0.000 0.433 111 A N -0.708 121.870 122.820 -0.403 0.000 1.877 111 A HA -0.254 4.066 4.320 -0.001 0.000 0.216 111 A C 2.539 179.988 177.584 -0.225 0.000 1.186 111 A CA 2.058 53.878 52.037 -0.362 0.000 0.620 111 A CB -0.821 17.965 19.000 -0.357 0.000 0.822 111 A HN 0.393 nan 8.150 nan 0.000 0.443 112 S N -0.641 114.950 115.700 -0.182 0.000 2.383 112 S HA -0.254 4.215 4.470 -0.001 0.000 0.229 112 S C 2.096 176.559 174.600 -0.227 0.000 1.030 112 S CA 1.899 60.007 58.200 -0.153 0.000 1.002 112 S CB -0.386 62.745 63.200 -0.115 0.000 0.829 112 S HN 0.690 nan 8.310 nan 0.000 0.467 113 Q N -1.195 118.404 119.800 -0.335 0.000 2.062 113 Q HA 0.104 4.443 4.340 -0.001 0.000 0.196 113 Q C 1.304 176.853 176.000 -0.752 0.000 0.967 113 Q CA 1.384 56.828 55.803 -0.598 0.000 0.832 113 Q CB -0.084 28.158 28.738 -0.826 0.000 0.899 113 Q HN 0.709 nan 8.270 nan 0.000 0.442 114 F N -0.477 119.333 119.950 -0.232 0.000 2.724 114 F HA 0.230 4.757 4.527 0.000 0.000 0.306 114 F C 0.895 176.597 175.800 -0.165 0.000 1.100 114 F CA -0.549 57.335 58.000 -0.192 0.000 1.255 114 F CB 0.788 39.625 39.000 -0.272 0.000 1.072 114 F HN -0.196 nan 8.300 nan 0.000 0.589 115 S N 1.027 116.680 115.700 -0.077 0.000 2.537 115 S HA -0.039 4.430 4.470 -0.001 0.000 0.286 115 S C 0.931 175.484 174.600 -0.079 0.000 1.299 115 S CA -0.277 57.854 58.200 -0.115 0.000 1.067 115 S CB 0.271 63.353 63.200 -0.197 0.000 0.864 115 S HN 0.187 nan 8.310 nan 0.000 0.494 116 D N 2.589 122.943 120.400 -0.077 0.000 2.340 116 D HA 0.073 4.712 4.640 -0.001 0.000 0.220 116 D C 0.640 176.906 176.300 -0.057 0.000 1.039 116 D CA 0.124 54.093 54.000 -0.052 0.000 0.866 116 D CB -0.141 40.634 40.800 -0.042 0.000 0.913 116 D HN 0.456 nan 8.370 nan 0.000 0.523 117 C N 1.397 120.650 119.300 -0.079 0.000 2.459 117 C HA 0.190 4.649 4.460 -0.001 0.000 0.374 117 C C 2.401 177.393 174.990 0.004 0.000 1.241 117 C CA -0.148 58.860 59.018 -0.017 0.000 2.352 117 C CB 0.637 28.400 27.740 0.039 0.000 2.490 117 C HN 0.336 nan 8.230 nan 0.000 0.583 118 S N 2.171 117.885 115.700 0.024 0.000 2.469 118 S HA -0.142 4.327 4.470 -0.001 0.000 0.238 118 S C 1.494 176.111 174.600 0.029 0.000 0.998 118 S CA 1.366 59.576 58.200 0.016 0.000 0.957 118 S CB -0.644 62.564 63.200 0.014 0.000 0.764 118 S HN 1.148 nan 8.310 nan 0.000 0.514 119 S N 1.529 117.270 115.700 0.068 0.000 2.603 119 S HA 0.314 4.784 4.470 -0.001 0.000 0.229 119 S C 1.836 176.469 174.600 0.056 0.000 0.972 119 S CA 0.356 58.609 58.200 0.089 0.000 0.935 119 S CB -0.550 62.760 63.200 0.185 0.000 0.769 119 S HN 0.711 nan 8.310 nan 0.000 0.536 120 A N 2.926 125.751 122.820 0.008 0.000 1.978 120 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 120 A C 2.108 179.678 177.584 -0.025 0.000 1.170 120 A CA 1.825 53.842 52.037 -0.033 0.000 0.636 120 A CB -0.591 18.369 19.000 -0.067 0.000 0.810 120 A HN 0.676 nan 8.150 nan 0.000 0.448 121 K N 0.429 120.823 120.400 -0.010 0.000 2.209 121 K HA 0.131 4.450 4.320 -0.001 0.000 0.204 121 K C 0.998 177.601 176.600 0.004 0.000 1.048 121 K CA 1.409 57.691 56.287 -0.009 0.000 0.940 121 K CB -1.013 31.485 32.500 -0.004 0.000 0.729 121 K HN 0.371 nan 8.250 nan 0.000 0.451 122 A N 1.357 124.191 122.820 0.024 0.000 2.842 122 A HA 0.348 4.668 4.320 -0.001 0.000 0.298 122 A C -0.400 177.217 177.584 0.054 0.000 1.293 122 A CA -0.617 51.443 52.037 0.038 0.000 0.959 122 A CB -0.218 18.812 19.000 0.050 0.000 1.119 122 A HN 0.227 nan 8.150 nan 0.000 0.564 123 R N -1.292 119.229 120.500 0.034 0.000 3.758 123 R HA -0.250 4.089 4.340 -0.001 0.000 0.299 123 R C 1.103 177.462 176.300 0.100 0.000 1.182 123 R CA 1.135 57.261 56.100 0.043 0.000 0.809 123 R CB -2.550 27.783 30.300 0.056 0.000 1.249 123 R HN 1.855 nan 8.270 nan 0.000 0.497 124 G N -0.141 108.724 108.800 0.109 0.000 2.199 124 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.254 124 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.254 124 G C -0.066 175.015 174.900 0.300 0.000 0.982 124 G CA 0.394 45.622 45.100 0.214 0.000 0.632 124 G HN 0.556 nan 8.290 nan 0.000 0.529 125 D N 0.226 120.748 120.400 0.204 0.000 2.450 125 D HA 0.383 5.022 4.640 -0.001 0.000 0.247 125 D C 1.554 177.947 176.300 0.155 0.000 1.162 125 D CA 0.047 54.153 54.000 0.176 0.000 0.879 125 D CB 0.276 41.147 40.800 0.117 0.000 1.163 125 D HN 0.168 nan 8.370 nan 0.000 0.472 126 L N 2.997 124.315 121.223 0.158 0.000 2.664 126 L HA 0.362 4.701 4.340 -0.001 0.000 0.233 126 L C 1.372 178.326 176.870 0.140 0.000 1.113 126 L CA 0.196 55.096 54.840 0.100 0.000 0.896 126 L CB -0.506 41.565 42.059 0.020 0.000 1.163 126 L HN 0.765 nan 8.230 nan 0.000 0.497 127 G N 0.661 109.551 108.800 0.151 0.000 2.760 127 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.246 127 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.246 127 G C -0.346 174.657 174.900 0.172 0.000 1.359 127 G CA -0.450 44.728 45.100 0.131 0.000 0.861 127 G HN 0.354 nan 8.290 nan 0.000 0.541 128 A N -0.207 122.666 122.820 0.089 0.000 2.331 128 A HA 0.958 5.277 4.320 -0.001 0.000 0.283 128 A C -0.115 177.533 177.584 0.108 0.000 1.142 128 A CA 0.671 52.696 52.037 -0.020 0.000 0.812 128 A CB 0.218 19.183 19.000 -0.058 0.000 1.074 128 A HN 2.125 nan 8.150 nan 0.000 0.497 129 F N 0.297 120.264 119.950 0.028 0.000 2.664 129 F HA 0.817 5.344 4.527 -0.002 0.000 0.317 129 F C 0.055 175.967 175.800 0.187 0.000 1.108 129 F CA -0.587 57.463 58.000 0.083 0.000 0.957 129 F CB 1.115 40.166 39.000 0.085 0.000 1.365 129 F HN 0.594 nan 8.300 nan 0.000 0.475 130 S N -0.030 115.937 115.700 0.444 0.000 2.726 130 S HA 0.654 5.123 4.470 -0.001 0.000 0.308 130 S C -0.607 174.247 174.600 0.423 0.000 1.115 130 S CA -1.245 57.206 58.200 0.418 0.000 0.965 130 S CB 1.545 64.863 63.200 0.197 0.000 1.145 130 S HN 0.818 nan 8.310 nan 0.000 0.532 131 R N -0.301 120.249 120.500 0.083 0.000 2.623 131 R HA 0.433 4.772 4.340 -0.001 0.000 0.271 131 R C 1.340 177.661 176.300 0.035 0.000 1.043 131 R CA 1.255 57.319 56.100 -0.059 0.000 1.083 131 R CB 0.108 30.210 30.300 -0.331 0.000 0.974 131 R HN 1.214 nan 8.270 nan 0.000 0.436 132 G N 1.253 110.079 108.800 0.044 0.000 2.218 132 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 132 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 132 G C 0.708 175.629 174.900 0.035 0.000 0.994 132 G CA 0.183 45.301 45.100 0.029 0.000 0.637 132 G HN 0.624 nan 8.290 nan 0.000 0.505 133 Q N -0.576 119.262 119.800 0.063 0.000 2.200 133 Q HA 0.378 4.717 4.340 -0.001 0.000 0.197 133 Q C 1.397 177.347 176.000 -0.083 0.000 0.953 133 Q CA 0.524 56.331 55.803 0.007 0.000 0.851 133 Q CB 0.147 28.912 28.738 0.044 0.000 0.938 133 Q HN 0.471 nan 8.270 nan 0.000 0.488 134 M N 1.196 120.723 119.600 -0.122 0.000 2.368 134 M HA 0.213 4.692 4.480 -0.001 0.000 0.311 134 M C -0.039 176.216 176.300 -0.075 0.000 1.168 134 M CA -0.203 54.967 55.300 -0.216 0.000 1.044 134 M CB 0.584 32.959 32.600 -0.374 0.000 1.506 134 M HN 0.082 nan 8.290 nan 0.000 0.475 135 Q N 0.808 120.552 119.800 -0.093 0.000 2.315 135 Q HA -0.079 4.261 4.340 -0.001 0.000 0.289 135 Q C 0.773 176.812 176.000 0.066 0.000 1.044 135 Q CA 0.147 55.947 55.803 -0.006 0.000 0.920 135 Q CB 0.605 29.343 28.738 -0.001 0.000 1.214 135 Q HN 0.403 nan 8.270 nan 0.000 0.392 136 K N 3.887 124.323 120.400 0.060 0.000 2.052 136 K HA -0.208 4.112 4.320 -0.001 0.000 0.215 136 K C -1.004 175.654 176.600 0.096 0.000 1.053 136 K CA 2.192 58.522 56.287 0.072 0.000 0.934 136 K CB -1.103 31.425 32.500 0.048 0.000 0.717 136 K HN 0.427 nan 8.250 nan 0.000 0.450 137 P HA -0.109 nan 4.420 nan 0.000 0.215 137 P C 1.197 178.552 177.300 0.092 0.000 1.153 137 P CA 1.066 64.228 63.100 0.103 0.000 0.853 137 P CB -0.097 31.684 31.700 0.135 0.000 0.788 138 F N 0.752 120.671 119.950 -0.052 0.000 2.113 138 F HA -0.154 4.373 4.527 -0.001 0.000 0.297 138 F C 2.394 178.197 175.800 0.005 0.000 1.103 138 F CA 1.551 59.483 58.000 -0.114 0.000 1.248 138 F CB -0.350 38.491 39.000 -0.265 0.000 0.999 138 F HN -0.114 nan 8.300 nan 0.000 0.475 139 E N 0.084 120.465 120.200 0.302 0.000 2.038 139 E HA -0.264 4.085 4.350 -0.001 0.000 0.195 139 E C 1.818 178.613 176.600 0.326 0.000 1.000 139 E CA 1.837 58.468 56.400 0.386 0.000 0.803 139 E CB -0.264 29.607 29.700 0.285 0.000 0.750 139 E HN 0.371 nan 8.360 nan 0.000 0.448 140 D N 0.263 120.761 120.400 0.163 0.000 2.123 140 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 140 D C 1.828 178.165 176.300 0.062 0.000 0.992 140 D CA 1.454 55.517 54.000 0.106 0.000 0.833 140 D CB -0.375 40.455 40.800 0.049 0.000 0.954 140 D HN 0.334 nan 8.370 nan 0.000 0.455 141 A N 0.559 123.368 122.820 -0.019 0.000 1.873 141 A HA -0.142 4.177 4.320 -0.001 0.000 0.215 141 A C 2.460 179.972 177.584 -0.121 0.000 1.186 141 A CA 1.848 53.819 52.037 -0.110 0.000 0.616 141 A CB -0.578 18.311 19.000 -0.185 0.000 0.823 141 A HN 0.165 nan 8.150 nan 0.000 0.442 142 S N -0.700 114.924 115.700 -0.128 0.000 2.370 142 S HA -0.126 4.343 4.470 -0.001 0.000 0.226 142 S C 1.496 175.993 174.600 -0.171 0.000 1.033 142 S CA 1.564 59.677 58.200 -0.145 0.000 1.011 142 S CB -0.522 62.692 63.200 0.024 0.000 0.852 142 S HN 0.542 nan 8.310 nan 0.000 0.457 143 F N 1.182 121.114 119.950 -0.030 0.000 2.661 143 F HA 0.208 4.734 4.527 -0.001 0.000 0.298 143 F C 2.170 177.936 175.800 -0.056 0.000 1.137 143 F CA 0.444 58.418 58.000 -0.043 0.000 1.454 143 F CB -0.202 38.791 39.000 -0.011 0.000 1.103 143 F HN 0.186 nan 8.300 nan 0.000 0.577 144 A N -0.464 122.391 122.820 0.059 0.000 2.195 144 A HA 0.233 4.552 4.320 -0.001 0.000 0.210 144 A C 0.942 178.498 177.584 -0.046 0.000 1.165 144 A CA -0.018 52.011 52.037 -0.013 0.000 0.806 144 A CB -0.379 18.569 19.000 -0.088 0.000 0.847 144 A HN 0.160 nan 8.150 nan 0.000 0.482 145 L N 0.803 121.982 121.223 -0.073 0.000 2.417 145 L HA 0.279 4.618 4.340 -0.001 0.000 0.268 145 L C 0.529 177.366 176.870 -0.055 0.000 1.158 145 L CA -0.461 54.336 54.840 -0.073 0.000 0.819 145 L CB 0.729 42.718 42.059 -0.117 0.000 1.112 145 L HN 0.296 nan 8.230 nan 0.000 0.458 146 R N 0.558 121.045 120.500 -0.022 0.000 2.528 146 R HA 0.305 4.645 4.340 -0.001 0.000 0.271 146 R C -0.369 175.897 176.300 -0.057 0.000 1.056 146 R CA -0.736 55.351 56.100 -0.023 0.000 1.117 146 R CB 0.838 31.144 30.300 0.010 0.000 1.085 146 R HN 0.514 nan 8.270 nan 0.000 0.530 147 T N 1.093 115.608 114.554 -0.064 0.000 2.908 147 T HA 0.136 4.486 4.350 -0.001 0.000 0.301 147 T C 1.261 175.921 174.700 -0.065 0.000 1.019 147 T CA 1.285 63.338 62.100 -0.078 0.000 1.152 147 T CB 0.656 69.482 68.868 -0.070 0.000 0.966 147 T HN 0.888 nan 8.240 nan 0.000 0.540 148 G N 2.773 111.524 108.800 -0.082 0.000 2.199 148 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.254 148 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.254 148 G C -0.035 174.820 174.900 -0.075 0.000 0.982 148 G CA -0.034 45.022 45.100 -0.074 0.000 0.632 148 G HN 0.704 nan 8.290 nan 0.000 0.529 149 E N -0.142 120.013 120.200 -0.075 0.000 2.283 149 E HA 0.625 4.974 4.350 -0.001 0.000 0.271 149 E C 0.105 176.647 176.600 -0.097 0.000 1.031 149 E CA -0.590 55.777 56.400 -0.056 0.000 0.868 149 E CB 1.445 31.137 29.700 -0.013 0.000 1.094 149 E HN 0.345 nan 8.360 nan 0.000 0.401 150 M N 1.710 121.271 119.600 -0.066 0.000 2.508 150 M HA 0.236 4.716 4.480 -0.001 0.000 0.327 150 M C -0.125 176.159 176.300 -0.027 0.000 1.160 150 M CA -0.395 54.859 55.300 -0.077 0.000 0.980 150 M CB 1.502 34.081 32.600 -0.036 0.000 1.693 150 M HN 0.614 nan 8.290 nan 0.000 0.452 151 S N 2.546 118.228 115.700 -0.030 0.000 2.686 151 S HA 0.797 5.267 4.470 -0.001 0.000 0.270 151 S C 0.213 174.834 174.600 0.036 0.000 1.194 151 S CA -0.401 57.784 58.200 -0.025 0.000 0.990 151 S CB 1.129 64.294 63.200 -0.058 0.000 1.029 151 S HN 0.860 nan 8.310 nan 0.000 0.560 152 G N -0.465 108.359 108.800 0.040 0.000 2.606 152 G HA2 0.608 4.567 3.960 -0.001 0.000 0.262 152 G HA3 0.608 4.567 3.960 -0.001 0.000 0.262 152 G C -3.084 171.867 174.900 0.085 0.000 1.394 152 G CA -1.995 43.158 45.100 0.088 0.000 1.044 152 G HN 0.594 nan 8.290 nan 0.000 0.553 153 P HA 0.316 nan 4.420 nan 0.000 0.271 153 P C -0.685 176.639 177.300 0.040 0.000 1.226 153 P CA -0.165 62.939 63.100 0.006 0.000 0.765 153 P CB 1.297 32.977 31.700 -0.034 0.000 0.835 154 V N 5.496 125.410 119.914 0.001 0.000 2.448 154 V HA 0.380 4.500 4.120 -0.001 0.000 0.295 154 V C -0.260 175.902 176.094 0.113 0.000 1.025 154 V CA -0.423 61.947 62.300 0.117 0.000 0.859 154 V CB 0.694 32.553 31.823 0.060 0.000 0.988 154 V HN 0.325 nan 8.190 nan 0.000 0.431 155 F N 3.345 123.414 119.950 0.198 0.000 2.410 155 F HA 0.686 5.212 4.527 -0.001 0.000 0.349 155 F C 0.788 176.720 175.800 0.220 0.000 1.117 155 F CA -0.295 57.842 58.000 0.229 0.000 1.104 155 F CB 1.826 40.921 39.000 0.159 0.000 1.122 155 F HN 0.610 nan 8.300 nan 0.000 0.483 156 T N -2.161 112.645 114.554 0.421 0.000 2.804 156 T HA 0.304 4.653 4.350 -0.001 0.000 0.290 156 T C 0.404 175.254 174.700 0.250 0.000 1.099 156 T CA -0.818 61.464 62.100 0.304 0.000 1.011 156 T CB 1.558 70.602 68.868 0.294 0.000 1.291 156 T HN 0.354 nan 8.240 nan 0.000 0.523 157 D N 0.526 121.022 120.400 0.160 0.000 2.310 157 D HA 0.014 4.654 4.640 -0.001 0.000 0.212 157 D C 1.888 178.219 176.300 0.052 0.000 0.965 157 D CA 0.879 54.936 54.000 0.094 0.000 0.879 157 D CB -0.092 40.741 40.800 0.056 0.000 0.921 157 D HN 0.485 nan 8.370 nan 0.000 0.510 158 S N -0.583 115.177 115.700 0.099 0.000 2.470 158 S HA 0.296 4.765 4.470 -0.001 0.000 0.225 158 S C 1.243 175.802 174.600 -0.068 0.000 1.006 158 S CA 0.563 58.784 58.200 0.034 0.000 0.934 158 S CB 0.865 64.132 63.200 0.111 0.000 0.778 158 S HN 0.511 nan 8.310 nan 0.000 0.517 159 G N 0.655 109.451 108.800 -0.007 0.000 2.288 159 G HA2 0.134 4.093 3.960 -0.001 0.000 0.227 159 G HA3 0.134 4.093 3.960 -0.001 0.000 0.227 159 G C -1.683 173.253 174.900 0.059 0.000 1.339 159 G CA -0.985 44.071 45.100 -0.072 0.000 1.057 159 G HN 0.180 nan 8.290 nan 0.000 0.470 160 I N 1.431 121.966 120.570 -0.059 0.000 2.404 160 I HA 0.568 4.738 4.170 -0.001 0.000 0.293 160 I C -0.352 175.664 176.117 -0.167 0.000 0.992 160 I CA -0.774 60.419 61.300 -0.179 0.000 1.149 160 I CB 1.831 39.620 38.000 -0.351 0.000 1.315 160 I HN 0.474 nan 8.210 nan 0.000 0.446 161 H N 5.264 124.332 119.070 -0.002 0.000 2.670 161 H HA 0.658 5.214 4.556 -0.001 0.000 0.361 161 H C -0.817 174.575 175.328 0.107 0.000 1.169 161 H CA -0.700 55.429 56.048 0.136 0.000 1.198 161 H CB 2.038 32.021 29.762 0.368 0.000 1.700 161 H HN 0.382 nan 8.280 nan 0.000 0.542 162 I N 2.496 123.266 120.570 0.332 0.000 2.418 162 I HA 0.319 4.489 4.170 -0.001 0.000 0.287 162 I C -0.694 175.683 176.117 0.434 0.000 1.008 162 I CA -0.360 61.128 61.300 0.313 0.000 1.104 162 I CB 1.282 39.485 38.000 0.339 0.000 1.264 162 I HN 0.295 nan 8.210 nan 0.000 0.438 163 I N 6.727 127.428 120.570 0.218 0.000 2.441 163 I HA 0.386 4.555 4.170 -0.001 0.000 0.295 163 I C -0.927 175.114 176.117 -0.128 0.000 0.994 163 I CA -0.840 60.511 61.300 0.086 0.000 1.144 163 I CB 2.158 40.029 38.000 -0.216 0.000 1.314 163 I HN 0.323 nan 8.210 nan 0.000 0.445 164 L N 6.852 127.887 121.223 -0.314 0.000 2.343 164 L HA 0.468 4.807 4.340 -0.001 0.000 0.278 164 L C -0.202 176.502 176.870 -0.276 0.000 0.996 164 L CA -0.304 54.224 54.840 -0.519 0.000 0.831 164 L CB 1.225 42.568 42.059 -1.193 0.000 1.232 164 L HN 0.541 nan 8.230 nan 0.000 0.413 165 R N 2.318 122.690 120.500 -0.213 0.000 2.267 165 R HA 0.290 4.629 4.340 -0.001 0.000 0.319 165 R C 0.429 176.636 176.300 -0.155 0.000 1.067 165 R CA 0.707 56.702 56.100 -0.175 0.000 0.936 165 R CB 0.769 30.961 30.300 -0.180 0.000 1.006 165 R HN 0.871 nan 8.270 nan 0.000 0.452 166 T N -0.165 114.312 114.554 -0.128 0.000 3.040 166 T HA 0.178 4.527 4.350 -0.001 0.000 0.250 166 T C 0.489 175.134 174.700 -0.092 0.000 1.058 166 T CA -0.124 61.918 62.100 -0.097 0.000 0.988 166 T CB 0.268 69.100 68.868 -0.060 0.000 0.993 166 T HN 0.673 nan 8.240 nan 0.000 0.519 167 E N 0.000 120.126 120.200 -0.123 0.000 2.725 167 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 167 E CA 0.000 56.328 56.400 -0.121 0.000 0.976 167 E CB 0.000 29.639 29.700 -0.102 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440