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 2hgu_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKK ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVAQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 3.045 123.449 120.400 0.007 0.000 1.925 2 K HA 0.234 4.554 4.320 0.000 0.000 0.216 2 K C -0.983 175.624 176.600 0.012 0.000 1.159 2 K CA 0.119 56.410 56.287 0.007 0.000 1.219 2 K CB -0.220 32.283 32.500 0.006 0.000 1.143 2 K HN 0.554 nan 8.250 nan 0.000 0.258 3 V N 6.166 126.088 119.914 0.013 0.000 2.427 3 V HA 0.113 4.233 4.120 0.000 0.000 0.268 3 V C 0.539 176.643 176.094 0.015 0.000 1.046 3 V CA -0.517 61.794 62.300 0.019 0.000 0.970 3 V CB 0.538 32.376 31.823 0.024 0.000 1.001 3 V HN 0.436 nan 8.190 nan 0.000 0.476 4 I N 6.087 126.665 120.570 0.015 0.000 2.365 4 I HA 0.363 4.533 4.170 0.000 0.000 0.291 4 I C 0.025 176.150 176.117 0.013 0.000 1.004 4 I CA -0.329 60.978 61.300 0.012 0.000 1.311 4 I CB 1.285 39.291 38.000 0.011 0.000 1.401 4 I HN 0.397 nan 8.210 nan 0.000 0.491 5 L N 6.305 127.535 121.223 0.012 0.000 2.275 5 L HA 0.367 4.707 4.340 0.000 0.000 0.288 5 L C 1.023 177.900 176.870 0.011 0.000 1.046 5 L CA -0.287 54.560 54.840 0.013 0.000 0.805 5 L CB 2.127 44.193 42.059 0.012 0.000 1.193 5 L HN 0.627 nan 8.230 nan 0.000 0.426 6 L N 1.863 123.092 121.223 0.011 0.000 2.189 6 L HA 0.101 4.441 4.340 0.000 0.000 0.199 6 L C 1.003 177.878 176.870 0.009 0.000 1.074 6 L CA 1.113 55.958 54.840 0.009 0.000 0.783 6 L CB 0.518 42.582 42.059 0.009 0.000 0.955 6 L HN 0.699 nan 8.230 nan 0.000 0.460 7 E N -0.349 119.857 120.200 0.010 0.000 2.651 7 E HA 0.239 4.589 4.350 0.000 0.000 0.208 7 E C -2.524 174.083 176.600 0.011 0.000 0.997 7 E CA -1.468 54.938 56.400 0.010 0.000 1.020 7 E CB 0.735 30.441 29.700 0.010 0.000 1.052 7 E HN 0.360 nan 8.360 nan 0.000 0.465 8 P HA 0.404 nan 4.420 nan 0.000 0.305 8 P C -0.784 176.522 177.300 0.011 0.000 1.390 8 P CA -0.723 62.385 63.100 0.013 0.000 1.054 8 P CB 1.945 33.655 31.700 0.016 0.000 1.335 9 L N 1.277 122.507 121.223 0.011 0.000 3.088 9 L HA 0.281 4.621 4.340 0.000 0.000 0.337 9 L C -0.639 176.236 176.870 0.010 0.000 1.293 9 L CA -0.146 54.699 54.840 0.009 0.000 0.784 9 L CB -0.161 41.903 42.059 0.008 0.000 1.215 9 L HN 0.211 nan 8.230 nan 0.000 0.581 10 E N 0.673 120.880 120.200 0.012 0.000 2.694 10 E HA -0.179 4.171 4.350 0.000 0.000 0.272 10 E C -0.807 175.801 176.600 0.014 0.000 1.040 10 E CA 1.244 57.652 56.400 0.013 0.000 0.809 10 E CB -1.589 28.117 29.700 0.010 0.000 1.389 10 E HN 0.922 nan 8.360 nan 0.000 0.413 11 N N -1.779 116.929 118.700 0.015 0.000 3.856 11 N HA 0.005 4.745 4.740 0.000 0.000 0.237 11 N C -0.256 175.262 175.510 0.014 0.000 1.351 11 N CA -0.778 52.280 53.050 0.014 0.000 0.805 11 N CB -0.170 38.324 38.487 0.011 0.000 1.487 11 N HN -0.036 nan 8.380 nan 0.000 0.431 12 L N 1.130 122.360 121.223 0.013 0.000 2.955 12 L HA -0.006 4.334 4.340 0.000 0.000 0.260 12 L C 1.683 178.559 176.870 0.010 0.000 1.146 12 L CA 0.538 55.385 54.840 0.011 0.000 0.905 12 L CB -0.922 41.143 42.059 0.010 0.000 1.136 12 L HN 0.810 nan 8.230 nan 0.000 0.438 13 G N -0.418 108.388 108.800 0.010 0.000 3.229 13 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 13 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 13 G C 0.313 175.219 174.900 0.009 0.000 1.256 13 G CA -0.308 44.798 45.100 0.009 0.000 1.042 13 G HN 0.462 nan 8.290 nan 0.000 0.497 14 D N -1.163 119.243 120.400 0.009 0.000 2.896 14 D HA -0.224 4.416 4.640 0.000 0.000 0.145 14 D C 1.108 177.413 176.300 0.009 0.000 1.364 14 D CA 0.993 54.999 54.000 0.009 0.000 0.458 14 D CB 0.023 40.828 40.800 0.008 0.000 0.821 14 D HN 0.185 nan 8.370 nan 0.000 0.606 15 V N 0.113 120.032 119.914 0.008 0.000 3.086 15 V HA 0.170 4.290 4.120 0.000 0.000 0.273 15 V C 1.888 177.987 176.094 0.008 0.000 1.480 15 V CA 1.913 64.217 62.300 0.008 0.000 1.481 15 V CB 0.110 31.938 31.823 0.007 0.000 0.944 15 V HN 1.101 nan 8.190 nan 0.000 0.532 16 G N 2.580 111.384 108.800 0.007 0.000 2.205 16 G HA2 -0.101 3.859 3.960 0.000 0.000 0.180 16 G HA3 -0.101 3.859 3.960 0.000 0.000 0.180 16 G C -0.259 174.645 174.900 0.006 0.000 1.004 16 G CA 0.253 45.357 45.100 0.007 0.000 0.670 16 G HN 0.802 nan 8.290 nan 0.000 0.496 17 Q N -1.454 118.350 119.800 0.007 0.000 2.590 17 Q HA 0.779 5.119 4.340 0.000 0.000 0.295 17 Q C -1.350 174.654 176.000 0.007 0.000 0.973 17 Q CA -0.923 54.884 55.803 0.006 0.000 0.768 17 Q CB 3.348 32.090 28.738 0.007 0.000 1.479 17 Q HN 0.457 nan 8.270 nan 0.000 0.419 18 V N 1.012 120.930 119.914 0.006 0.000 2.823 18 V HA 0.547 4.667 4.120 0.000 0.000 0.296 18 V C -1.189 174.908 176.094 0.005 0.000 1.250 18 V CA -0.570 61.734 62.300 0.007 0.000 0.939 18 V CB 1.952 33.779 31.823 0.006 0.000 1.062 18 V HN 0.609 nan 8.190 nan 0.000 0.433 19 V N 2.055 121.973 119.914 0.006 0.000 3.105 19 V HA 0.635 4.755 4.120 0.000 0.000 0.311 19 V C -1.212 174.882 176.094 -0.001 0.000 1.287 19 V CA -0.990 61.311 62.300 0.001 0.000 1.066 19 V CB 2.528 34.352 31.823 0.001 0.000 1.105 19 V HN 0.796 nan 8.190 nan 0.000 0.462 20 D N 0.036 120.430 120.400 -0.010 0.000 2.280 20 D HA 0.587 5.227 4.640 0.000 0.000 0.236 20 D C -0.163 176.123 176.300 -0.025 0.000 1.082 20 D CA -0.005 53.983 54.000 -0.020 0.000 0.834 20 D CB 1.611 42.391 40.800 -0.035 0.000 1.100 20 D HN 0.322 nan 8.370 nan 0.000 0.486 21 V N 4.267 124.174 119.914 -0.012 0.000 2.887 21 V HA 0.210 4.330 4.120 0.000 0.000 0.370 21 V C 0.105 176.180 176.094 -0.033 0.000 1.322 21 V CA -0.814 61.487 62.300 0.002 0.000 1.267 21 V CB -1.067 30.794 31.823 0.065 0.000 1.344 21 V HN 0.533 nan 8.190 nan 0.000 0.573 22 K N -0.770 119.538 120.400 -0.155 0.000 1.369 22 K HA -0.222 4.098 4.320 0.000 0.000 0.694 22 K C -1.968 174.578 176.600 -0.090 0.000 2.201 22 K CA 0.419 56.502 56.287 -0.341 0.000 1.559 22 K CB -1.471 30.422 32.500 -1.012 0.000 2.430 22 K HN 0.203 nan 8.250 nan 0.000 0.487 23 P HA -0.253 nan 4.420 nan 0.000 0.220 23 P C 1.335 178.883 177.300 0.414 0.000 1.136 23 P CA 1.911 65.179 63.100 0.280 0.000 0.910 23 P CB -0.178 31.728 31.700 0.344 0.000 0.574 24 G N -1.948 107.083 108.800 0.385 0.000 2.547 24 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 24 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 24 G C 1.121 176.312 174.900 0.485 0.000 1.140 24 G CA 1.487 46.769 45.100 0.303 0.000 0.760 24 G HN 0.412 nan 8.290 nan 0.000 0.583 25 Y N 1.257 121.680 120.300 0.205 0.000 1.929 25 Y HA -0.279 4.271 4.550 0.000 0.000 0.247 25 Y C 3.278 179.342 175.900 0.273 0.000 1.176 25 Y CA 1.356 59.487 58.100 0.052 0.000 1.075 25 Y CB -1.065 37.354 38.460 -0.067 0.000 0.907 25 Y HN 0.296 nan 8.280 nan 0.000 0.499 26 A N 0.400 123.443 122.820 0.372 0.000 1.852 26 A HA -0.290 4.030 4.320 0.000 0.000 0.217 26 A C 2.053 179.761 177.584 0.206 0.000 1.215 26 A CA 2.311 54.479 52.037 0.218 0.000 0.641 26 A CB -1.165 17.917 19.000 0.137 0.000 0.838 26 A HN 0.489 nan 8.150 nan 0.000 0.450 27 R N -1.151 119.462 120.500 0.188 0.000 2.579 27 R HA -0.233 4.107 4.340 0.000 0.000 0.194 27 R C 1.830 178.158 176.300 0.046 0.000 0.932 27 R CA 1.796 57.961 56.100 0.108 0.000 0.728 27 R CB -0.656 29.703 30.300 0.098 0.000 0.743 27 R HN 0.602 nan 8.270 nan 0.000 0.427 28 N N -0.592 118.079 118.700 -0.049 0.000 2.461 28 N HA -0.038 4.702 4.740 0.000 0.000 0.188 28 N C 1.064 176.355 175.510 -0.365 0.000 1.134 28 N CA 0.686 53.598 53.050 -0.229 0.000 0.878 28 N CB 0.312 38.597 38.487 -0.337 0.000 0.972 28 N HN 0.295 nan 8.380 nan 0.000 0.456 29 Y N -0.762 119.547 120.300 0.016 0.000 2.301 29 Y HA 0.159 4.709 4.550 0.000 0.000 0.295 29 Y C 1.708 177.623 175.900 0.025 0.000 1.126 29 Y CA 0.385 58.495 58.100 0.016 0.000 1.154 29 Y CB 0.291 38.764 38.460 0.021 0.000 1.075 29 Y HN -0.019 nan 8.280 nan 0.000 0.534 30 L N -1.037 120.299 121.223 0.188 0.000 2.609 30 L HA 0.207 4.547 4.340 0.000 0.000 0.230 30 L C 0.979 177.889 176.870 0.068 0.000 1.087 30 L CA 0.878 55.789 54.840 0.118 0.000 0.874 30 L CB -0.295 41.837 42.059 0.122 0.000 1.114 30 L HN 0.299 nan 8.230 nan 0.000 0.488 31 L N 0.225 121.480 121.223 0.054 0.000 3.135 31 L HA 0.131 4.471 4.340 0.000 0.000 0.279 31 L C -0.807 176.067 176.870 0.007 0.000 1.200 31 L CA -0.128 54.729 54.840 0.029 0.000 1.016 31 L CB -0.002 42.077 42.059 0.033 0.000 1.391 31 L HN 0.040 nan 8.230 nan 0.000 0.588 32 P HA -0.203 nan 4.420 nan 0.000 0.213 32 P C 0.917 178.206 177.300 -0.019 0.000 1.170 32 P CA 1.121 64.202 63.100 -0.032 0.000 0.898 32 P CB -0.091 31.567 31.700 -0.071 0.000 0.787 33 R N 0.168 120.658 120.500 -0.016 0.000 2.977 33 R HA -0.192 4.148 4.340 0.000 0.000 0.724 33 R C 1.656 177.953 176.300 -0.004 0.000 0.253 33 R CA 2.083 58.179 56.100 -0.007 0.000 2.210 33 R CB -2.642 27.661 30.300 0.005 0.000 0.606 33 R HN 0.404 nan 8.270 nan 0.000 0.697 34 G N -1.142 107.659 108.800 0.001 0.000 5.129 34 G HA2 0.383 4.343 3.960 0.000 0.000 0.253 34 G HA3 0.383 4.343 3.960 0.000 0.000 0.253 34 G C 0.350 175.253 174.900 0.006 0.000 0.912 34 G CA -0.413 44.688 45.100 0.002 0.000 0.729 34 G HN 0.177 nan 8.290 nan 0.000 0.373 35 L N 0.046 121.274 121.223 0.009 0.000 2.766 35 L HA 0.657 4.997 4.340 0.000 0.000 0.242 35 L C 0.908 177.786 176.870 0.014 0.000 1.136 35 L CA 0.715 55.563 54.840 0.012 0.000 0.933 35 L CB -0.617 41.452 42.059 0.016 0.000 1.241 35 L HN 0.396 nan 8.230 nan 0.000 0.522 36 A N -1.260 121.567 122.820 0.013 0.000 2.375 36 A HA 0.660 4.980 4.320 0.000 0.000 0.299 36 A C -1.141 176.450 177.584 0.013 0.000 1.044 36 A CA -0.182 51.863 52.037 0.014 0.000 0.585 36 A CB 0.692 19.703 19.000 0.018 0.000 1.438 36 A HN -0.231 nan 8.150 nan 0.000 0.574 37 V N -0.949 118.973 119.914 0.013 0.000 3.089 37 V HA 0.808 4.928 4.120 0.000 0.000 0.312 37 V C -1.406 174.697 176.094 0.015 0.000 1.433 37 V CA -0.601 61.706 62.300 0.012 0.000 1.025 37 V CB 1.989 33.817 31.823 0.009 0.000 1.077 37 V HN 1.245 nan 8.190 nan 0.000 0.478 38 L N 0.375 121.606 121.223 0.013 0.000 2.445 38 L HA 0.785 5.125 4.340 0.000 0.000 0.262 38 L C 0.722 177.599 176.870 0.011 0.000 0.974 38 L CA 0.472 55.321 54.840 0.014 0.000 0.822 38 L CB 1.078 43.148 42.059 0.017 0.000 1.339 38 L HN 1.065 nan 8.230 nan 0.000 0.409 39 A N 4.177 127.003 122.820 0.010 0.000 3.133 39 A HA -0.323 3.997 4.320 0.000 0.000 0.325 39 A C 0.791 178.379 177.584 0.007 0.000 1.522 39 A CA 2.662 54.704 52.037 0.008 0.000 1.116 39 A CB -2.213 16.792 19.000 0.008 0.000 0.760 39 A HN 1.639 nan 8.150 nan 0.000 0.411 40 T N -1.253 113.305 114.554 0.007 0.000 0.542 40 T HA -0.121 4.229 4.350 0.000 0.000 0.774 40 T C 0.433 175.136 174.700 0.005 0.000 0.992 40 T CA 0.860 62.964 62.100 0.006 0.000 4.076 40 T CB -0.563 68.308 68.868 0.006 0.000 2.303 40 T HN 0.669 nan 8.240 nan 0.000 0.398 41 E N 0.794 120.997 120.200 0.004 0.000 2.171 41 E HA -0.210 4.140 4.350 0.000 0.000 0.197 41 E C 2.342 178.944 176.600 0.004 0.000 0.997 41 E CA 1.417 57.819 56.400 0.004 0.000 0.810 41 E CB -0.081 29.620 29.700 0.003 0.000 0.738 41 E HN 0.671 nan 8.360 nan 0.000 0.467 42 S N 1.047 116.749 115.700 0.004 0.000 2.359 42 S HA -0.208 4.262 4.470 0.000 0.000 0.224 42 S C 1.587 176.189 174.600 0.004 0.000 1.035 42 S CA 1.784 59.986 58.200 0.004 0.000 1.018 42 S CB -0.325 62.877 63.200 0.004 0.000 0.876 42 S HN 0.322 nan 8.310 nan 0.000 0.448 43 N N 1.262 119.965 118.700 0.005 0.000 2.171 43 N HA 0.020 4.760 4.740 0.000 0.000 0.184 43 N C 1.951 177.464 175.510 0.005 0.000 1.021 43 N CA 1.443 54.496 53.050 0.005 0.000 0.854 43 N CB -0.408 38.083 38.487 0.006 0.000 0.994 43 N HN 0.390 nan 8.380 nan 0.000 0.426 44 L N 1.212 122.438 121.223 0.005 0.000 2.013 44 L HA -0.202 4.138 4.340 0.000 0.000 0.212 44 L C 2.552 179.424 176.870 0.004 0.000 1.073 44 L CA 1.277 56.119 54.840 0.004 0.000 0.753 44 L CB -0.657 41.404 42.059 0.004 0.000 0.890 44 L HN 0.109 nan 8.230 nan 0.000 0.432 45 K N 0.970 121.372 120.400 0.004 0.000 2.001 45 K HA -0.213 4.107 4.320 0.000 0.000 0.214 45 K C 2.138 178.740 176.600 0.003 0.000 1.050 45 K CA 1.877 58.166 56.287 0.003 0.000 0.934 45 K CB -0.681 31.821 32.500 0.003 0.000 0.718 45 K HN 0.230 nan 8.250 nan 0.000 0.443 46 A N 0.923 123.746 122.820 0.004 0.000 1.923 46 A HA -0.283 4.037 4.320 0.000 0.000 0.222 46 A C 2.218 179.805 177.584 0.004 0.000 1.258 46 A CA 2.394 54.434 52.037 0.004 0.000 0.670 46 A CB -1.233 17.770 19.000 0.004 0.000 0.834 46 A HN 0.496 nan 8.150 nan 0.000 0.470 47 L N -0.750 120.476 121.223 0.004 0.000 2.013 47 L HA -0.198 4.142 4.340 0.000 0.000 0.212 47 L C 2.188 179.061 176.870 0.004 0.000 1.073 47 L CA 2.842 57.684 54.840 0.005 0.000 0.753 47 L CB -0.576 41.486 42.059 0.005 0.000 0.890 47 L HN 0.369 nan 8.230 nan 0.000 0.432 48 E N 0.271 120.473 120.200 0.004 0.000 2.110 48 E HA -0.137 4.213 4.350 0.000 0.000 0.193 48 E C 2.210 178.812 176.600 0.003 0.000 0.988 48 E CA 1.295 57.697 56.400 0.004 0.000 0.804 48 E CB -0.862 28.840 29.700 0.003 0.000 0.745 48 E HN 0.649 nan 8.360 nan 0.000 0.458 49 A N 1.041 123.863 122.820 0.003 0.000 1.842 49 A HA -0.237 4.083 4.320 0.000 0.000 0.217 49 A C 2.166 179.752 177.584 0.003 0.000 1.206 49 A CA 2.088 54.127 52.037 0.003 0.000 0.630 49 A CB -0.571 18.430 19.000 0.003 0.000 0.839 49 A HN 0.155 nan 8.150 nan 0.000 0.447 50 R N -1.017 119.485 120.500 0.004 0.000 2.275 50 R HA 0.235 4.575 4.340 0.000 0.000 0.199 50 R C 1.919 178.222 176.300 0.005 0.000 0.989 50 R CA 0.429 56.532 56.100 0.004 0.000 1.016 50 R CB -0.261 30.042 30.300 0.005 0.000 0.918 50 R HN 0.611 nan 8.270 nan 0.000 0.473 51 I N 0.547 121.120 120.570 0.005 0.000 2.142 51 I HA -0.322 3.848 4.170 0.000 0.000 0.240 51 I C 2.298 178.418 176.117 0.005 0.000 1.078 51 I CA 1.473 62.776 61.300 0.006 0.000 1.343 51 I CB -0.150 37.853 38.000 0.005 0.000 1.046 51 I HN 0.174 nan 8.210 nan 0.000 0.405 52 R N 0.693 121.196 120.500 0.004 0.000 2.113 52 R HA -0.217 4.123 4.340 0.000 0.000 0.231 52 R C 2.432 178.734 176.300 0.004 0.000 1.129 52 R CA 1.708 57.810 56.100 0.004 0.000 0.915 52 R CB -0.865 29.437 30.300 0.003 0.000 0.837 52 R HN 0.379 nan 8.270 nan 0.000 0.430 53 A N 1.242 124.064 122.820 0.003 0.000 1.893 53 A HA -0.367 3.953 4.320 0.000 0.000 0.222 53 A C 2.178 179.764 177.584 0.003 0.000 1.309 53 A CA 2.328 54.366 52.037 0.003 0.000 0.681 53 A CB -0.884 18.118 19.000 0.003 0.000 0.842 53 A HN 0.337 nan 8.150 nan 0.000 0.468 54 Q N -0.877 118.926 119.800 0.005 0.000 2.124 54 Q HA 0.007 4.347 4.340 0.000 0.000 0.202 54 Q C 2.207 178.212 176.000 0.009 0.000 0.977 54 Q CA 2.082 57.889 55.803 0.007 0.000 0.850 54 Q CB -0.781 27.962 28.738 0.010 0.000 0.901 54 Q HN 0.645 nan 8.270 nan 0.000 0.429 55 A N 0.529 123.354 122.820 0.008 0.000 1.892 55 A HA -0.265 4.055 4.320 0.000 0.000 0.218 55 A C 2.046 179.635 177.584 0.007 0.000 1.188 55 A CA 1.983 54.025 52.037 0.009 0.000 0.631 55 A CB -0.507 18.498 19.000 0.008 0.000 0.822 55 A HN 0.371 nan 8.150 nan 0.000 0.447 56 K N -1.179 119.224 120.400 0.004 0.000 2.057 56 K HA -0.104 4.216 4.320 0.000 0.000 0.206 56 K C 2.423 179.022 176.600 -0.002 0.000 1.050 56 K CA 1.259 57.547 56.287 0.001 0.000 0.935 56 K CB -0.162 32.338 32.500 -0.000 0.000 0.715 56 K HN 0.429 nan 8.250 nan 0.000 0.439 57 R N 0.926 121.424 120.500 -0.002 0.000 2.082 57 R HA -0.116 4.224 4.340 0.000 0.000 0.234 57 R C 2.309 178.602 176.300 -0.011 0.000 1.136 57 R CA 1.338 57.433 56.100 -0.008 0.000 0.935 57 R CB -0.240 30.058 30.300 -0.004 0.000 0.842 57 R HN 0.141 nan 8.270 nan 0.000 0.430 58 L N 0.067 121.292 121.223 0.002 0.000 2.017 58 L HA -0.183 4.157 4.340 0.000 0.000 0.208 58 L C 2.646 179.522 176.870 0.010 0.000 1.073 58 L CA 1.658 56.506 54.840 0.014 0.000 0.745 58 L CB -0.981 41.099 42.059 0.036 0.000 0.894 58 L HN 0.388 nan 8.230 nan 0.000 0.432 59 A N -0.059 122.767 122.820 0.010 0.000 1.884 59 A HA -0.313 4.007 4.320 0.000 0.000 0.219 59 A C 2.256 179.837 177.584 -0.004 0.000 1.197 59 A CA 2.232 54.274 52.037 0.008 0.000 0.637 59 A CB -0.790 18.214 19.000 0.006 0.000 0.827 59 A HN 0.533 nan 8.150 nan 0.000 0.450 60 E N 0.017 120.209 120.200 -0.014 0.000 2.035 60 E HA -0.299 4.051 4.350 0.000 0.000 0.204 60 E C 2.202 178.773 176.600 -0.049 0.000 1.025 60 E CA 1.767 58.151 56.400 -0.026 0.000 0.835 60 E CB -0.373 29.311 29.700 -0.026 0.000 0.764 60 E HN 0.563 nan 8.360 nan 0.000 0.457 61 R N 0.826 121.279 120.500 -0.078 0.000 2.159 61 R HA -0.224 4.116 4.340 0.000 0.000 0.249 61 R C 2.496 178.709 176.300 -0.146 0.000 1.136 61 R CA 2.097 58.095 56.100 -0.170 0.000 0.951 61 R CB -0.969 29.179 30.300 -0.253 0.000 0.876 61 R HN 0.291 nan 8.270 nan 0.000 0.440 62 K N 0.764 121.130 120.400 -0.057 0.000 2.000 62 K HA -0.191 4.129 4.320 0.000 0.000 0.218 62 K C 2.373 178.971 176.600 -0.004 0.000 1.053 62 K CA 1.957 58.253 56.287 0.015 0.000 0.946 62 K CB -0.580 31.944 32.500 0.039 0.000 0.723 62 K HN 0.258 nan 8.250 nan 0.000 0.446 63 A N 1.792 124.606 122.820 -0.011 0.000 1.859 63 A HA -0.330 3.990 4.320 0.000 0.000 0.218 63 A C 2.114 179.688 177.584 -0.017 0.000 1.209 63 A CA 2.398 54.429 52.037 -0.010 0.000 0.639 63 A CB -0.899 18.094 19.000 -0.011 0.000 0.835 63 A HN 0.464 nan 8.150 nan 0.000 0.450 64 E N -0.138 120.043 120.200 -0.031 0.000 2.085 64 E HA -0.085 4.265 4.350 0.000 0.000 0.194 64 E C 2.281 178.864 176.600 -0.028 0.000 0.994 64 E CA 1.098 57.479 56.400 -0.032 0.000 0.801 64 E CB -0.431 29.242 29.700 -0.044 0.000 0.743 64 E HN 0.640 nan 8.360 nan 0.000 0.453 65 A N 1.617 124.414 122.820 -0.038 0.000 1.849 65 A HA -0.324 3.996 4.320 0.000 0.000 0.217 65 A C 2.096 179.684 177.584 0.006 0.000 1.202 65 A CA 1.979 54.007 52.037 -0.014 0.000 0.629 65 A CB -0.700 18.301 19.000 0.001 0.000 0.834 65 A HN 0.114 nan 8.150 nan 0.000 0.447 66 E N -0.693 119.513 120.200 0.010 0.000 2.108 66 E HA -0.234 4.116 4.350 0.000 0.000 0.203 66 E C 2.178 178.780 176.600 0.004 0.000 1.022 66 E CA 1.709 58.116 56.400 0.012 0.000 0.823 66 E CB -0.279 29.428 29.700 0.011 0.000 0.744 66 E HN 0.428 nan 8.360 nan 0.000 0.456 67 R N -0.071 120.428 120.500 -0.002 0.000 2.094 67 R HA -0.067 4.273 4.340 0.000 0.000 0.239 67 R C 2.432 178.727 176.300 -0.009 0.000 1.137 67 R CA 1.147 57.244 56.100 -0.005 0.000 0.943 67 R CB -0.879 29.416 30.300 -0.009 0.000 0.850 67 R HN 0.250 nan 8.270 nan 0.000 0.433 68 L N 0.964 122.180 121.223 -0.011 0.000 2.056 68 L HA -0.207 4.133 4.340 0.000 0.000 0.207 68 L C 2.454 179.317 176.870 -0.012 0.000 1.078 68 L CA 1.734 56.563 54.840 -0.017 0.000 0.749 68 L CB -0.575 41.473 42.059 -0.019 0.000 0.901 68 L HN 0.338 nan 8.230 nan 0.000 0.433 69 K N 0.308 120.710 120.400 0.003 0.000 2.034 69 K HA -0.306 4.014 4.320 0.000 0.000 0.214 69 K C 2.200 178.803 176.600 0.005 0.000 1.051 69 K CA 1.882 58.176 56.287 0.012 0.000 0.931 69 K CB -0.225 32.288 32.500 0.022 0.000 0.715 69 K HN -0.018 nan 8.250 nan 0.000 0.446 70 K N 1.213 121.615 120.400 0.003 0.000 1.991 70 K HA 0.036 4.356 4.320 0.000 0.000 0.207 70 K C 2.150 178.747 176.600 -0.006 0.000 1.045 70 K CA 1.574 57.862 56.287 0.002 0.000 0.937 70 K CB -0.555 31.947 32.500 0.003 0.000 0.720 70 K HN 0.353 nan 8.250 nan 0.000 0.438 71 I N 0.923 121.486 120.570 -0.012 0.000 2.087 71 I HA -0.366 3.804 4.170 0.000 0.000 0.240 71 I C 2.174 178.269 176.117 -0.038 0.000 1.054 71 I CA 1.578 62.866 61.300 -0.021 0.000 1.311 71 I CB -0.438 37.545 38.000 -0.029 0.000 1.024 71 I HN 0.082 nan 8.210 nan 0.000 0.402 72 L N -0.018 121.175 121.223 -0.051 0.000 2.072 72 L HA -0.150 4.190 4.340 0.000 0.000 0.205 72 L C 2.425 179.270 176.870 -0.041 0.000 1.079 72 L CA 1.372 56.168 54.840 -0.072 0.000 0.752 72 L CB -0.806 41.203 42.059 -0.082 0.000 0.906 72 L HN 0.245 nan 8.230 nan 0.000 0.436 73 E N 0.324 120.516 120.200 -0.013 0.000 2.265 73 E HA -0.216 4.134 4.350 0.000 0.000 0.196 73 E C 1.729 178.332 176.600 0.004 0.000 0.996 73 E CA 1.162 57.565 56.400 0.006 0.000 0.832 73 E CB -0.123 29.587 29.700 0.017 0.000 0.756 73 E HN 0.453 nan 8.360 nan 0.000 0.491 74 N N 0.089 118.788 118.700 -0.003 0.000 2.081 74 N HA -0.099 4.641 4.740 0.000 0.000 0.191 74 N C 0.559 176.072 175.510 0.005 0.000 1.053 74 N CA 0.577 53.628 53.050 0.003 0.000 0.846 74 N CB 0.023 38.513 38.487 0.004 0.000 1.032 74 N HN -0.061 nan 8.380 nan 0.000 0.431 75 L N 0.620 121.841 121.223 -0.004 0.000 2.474 75 L HA 0.117 4.457 4.340 0.000 0.000 0.259 75 L C 0.535 177.408 176.870 0.006 0.000 1.232 75 L CA 0.533 55.382 54.840 0.015 0.000 0.821 75 L CB 0.554 42.625 42.059 0.020 0.000 1.108 75 L HN 0.471 nan 8.230 nan 0.000 0.495 76 T N 1.150 115.732 114.554 0.047 0.000 2.918 76 T HA 0.633 4.983 4.350 0.000 0.000 0.286 76 T C -0.491 174.244 174.700 0.057 0.000 1.026 76 T CA -0.786 61.333 62.100 0.032 0.000 1.031 76 T CB 1.184 70.070 68.868 0.030 0.000 1.046 76 T HN 0.420 nan 8.240 nan 0.000 0.479 77 L N 1.979 123.209 121.223 0.013 0.000 2.384 77 L HA 0.577 4.917 4.340 0.000 0.000 0.261 77 L C -0.088 176.784 176.870 0.002 0.000 1.024 77 L CA -1.023 53.827 54.840 0.017 0.000 0.899 77 L CB 0.773 42.800 42.059 -0.053 0.000 1.243 77 L HN 0.728 nan 8.230 nan 0.000 0.449 78 T N 0.395 114.962 114.554 0.021 0.000 2.799 78 T HA 0.785 5.135 4.350 0.000 0.000 0.286 78 T C -0.240 174.456 174.700 -0.006 0.000 0.973 78 T CA -0.452 61.643 62.100 -0.009 0.000 1.035 78 T CB 1.952 70.813 68.868 -0.012 0.000 0.932 78 T HN 0.279 nan 8.240 nan 0.000 0.469 79 I N 3.767 124.325 120.570 -0.020 0.000 2.466 79 I HA 0.393 4.563 4.170 0.000 0.000 0.289 79 I C -2.623 173.484 176.117 -0.017 0.000 1.026 79 I CA -2.938 58.353 61.300 -0.014 0.000 1.078 79 I CB 1.843 39.835 38.000 -0.013 0.000 1.249 79 I HN 0.370 nan 8.210 nan 0.000 0.429 80 P HA 0.110 nan 4.420 nan 0.000 0.266 80 P C -0.550 176.749 177.300 -0.003 0.000 1.419 80 P CA 0.031 63.127 63.100 -0.007 0.000 1.112 80 P CB -0.103 31.596 31.700 -0.002 0.000 1.438 81 V N 2.831 122.737 119.914 -0.012 0.000 2.997 81 V HA 0.515 4.635 4.120 0.000 0.000 0.311 81 V C 0.641 176.726 176.094 -0.015 0.000 1.066 81 V CA -0.820 61.471 62.300 -0.014 0.000 1.039 81 V CB 1.728 33.533 31.823 -0.031 0.000 1.081 81 V HN 0.253 nan 8.190 nan 0.000 0.467 82 R N 1.196 121.688 120.500 -0.014 0.000 2.435 82 R HA 0.802 5.142 4.340 0.000 0.000 0.308 82 R C -0.330 175.879 176.300 -0.150 0.000 0.975 82 R CA 0.406 56.512 56.100 0.010 0.000 0.867 82 R CB 1.354 31.724 30.300 0.116 0.000 1.171 82 R HN 1.176 nan 8.270 nan 0.000 0.470 83 A N 2.013 124.693 122.820 -0.234 0.000 4.454 83 A HA 0.425 4.745 4.320 0.000 0.000 0.223 83 A C -0.655 176.761 177.584 -0.280 0.000 0.956 83 A CA -0.135 51.516 52.037 -0.644 0.000 0.601 83 A CB -0.377 17.922 19.000 -1.170 0.000 1.858 83 A HN 0.632 nan 8.150 nan 0.000 0.933 84 G N -1.081 107.541 108.800 -0.297 0.000 2.537 84 G HA2 0.514 4.474 3.960 0.000 0.000 0.297 84 G HA3 0.514 4.474 3.960 0.000 0.000 0.297 84 G C -0.452 174.395 174.900 -0.088 0.000 1.310 84 G CA -0.067 44.966 45.100 -0.111 0.000 1.027 84 G HN 0.609 nan 8.290 nan 0.000 0.505 85 E N -0.017 120.158 120.200 -0.042 0.000 2.528 85 E HA 0.304 4.654 4.350 0.000 0.000 0.237 85 E C 0.560 177.147 176.600 -0.022 0.000 1.408 85 E CA 0.238 56.621 56.400 -0.029 0.000 1.571 85 E CB 0.049 29.741 29.700 -0.012 0.000 1.395 85 E HN 0.370 nan 8.360 nan 0.000 0.438 86 T N -1.357 113.175 114.554 -0.036 0.000 2.585 86 T HA 0.154 4.504 4.350 0.000 0.000 0.191 86 T C -0.654 174.027 174.700 -0.031 0.000 0.934 86 T CA -0.788 61.302 62.100 -0.017 0.000 1.270 86 T CB 0.435 69.298 68.868 -0.008 0.000 2.101 86 T HN -0.120 nan 8.240 nan 0.000 0.414 87 K N 1.473 121.852 120.400 -0.035 0.000 2.276 87 K HA 0.493 4.813 4.320 0.000 0.000 0.285 87 K C -0.571 175.957 176.600 -0.120 0.000 1.062 87 K CA -0.352 55.910 56.287 -0.041 0.000 0.918 87 K CB 0.534 33.028 32.500 -0.009 0.000 1.055 87 K HN 0.183 nan 8.250 nan 0.000 0.477 88 I N 2.330 122.818 120.570 -0.137 0.000 3.161 88 I HA -0.187 3.983 4.170 0.000 0.000 0.284 88 I C 1.611 177.625 176.117 -0.173 0.000 1.252 88 I CA 0.495 61.643 61.300 -0.254 0.000 1.374 88 I CB -0.024 37.899 38.000 -0.129 0.000 1.359 88 I HN 0.594 nan 8.210 nan 0.000 0.606 89 Y N 1.846 122.158 120.300 0.019 0.000 2.193 89 Y HA -0.111 4.439 4.550 0.000 0.000 0.285 89 Y C 1.866 177.776 175.900 0.017 0.000 1.166 89 Y CA 0.831 58.941 58.100 0.016 0.000 1.181 89 Y CB -0.200 38.268 38.460 0.013 0.000 0.976 89 Y HN 0.672 nan 8.280 nan 0.000 0.520 90 G N -0.370 108.523 108.800 0.154 0.000 4.885 90 G HA2 0.378 4.338 3.960 0.000 0.000 0.263 90 G HA3 0.378 4.338 3.960 0.000 0.000 0.263 90 G C -0.650 174.288 174.900 0.064 0.000 1.168 90 G CA -0.038 45.121 45.100 0.098 0.000 0.906 90 G HN 0.310 nan 8.290 nan 0.000 0.575 91 S N -1.924 113.807 115.700 0.051 0.000 3.611 91 S HA -0.242 4.228 4.470 0.000 0.000 0.816 91 S C -0.045 174.583 174.600 0.047 0.000 1.606 91 S CA -0.053 58.173 58.200 0.045 0.000 1.362 91 S CB -0.493 62.733 63.200 0.044 0.000 0.349 91 S HN 0.998 nan 8.310 nan 0.000 0.633 92 V N 2.695 122.642 119.914 0.056 0.000 2.320 92 V HA 0.496 4.616 4.120 0.000 0.000 0.265 92 V C 0.913 177.048 176.094 0.068 0.000 1.048 92 V CA 0.326 62.664 62.300 0.064 0.000 0.865 92 V CB 0.819 32.699 31.823 0.094 0.000 1.043 92 V HN 0.988 nan 8.190 nan 0.000 0.474 93 T N 4.570 119.157 114.554 0.056 0.000 2.767 93 T HA 0.440 4.790 4.350 0.000 0.000 0.288 93 T C 1.324 176.063 174.700 0.065 0.000 0.963 93 T CA 0.198 62.332 62.100 0.056 0.000 1.019 93 T CB 1.335 70.229 68.868 0.043 0.000 0.923 93 T HN 0.826 nan 8.240 nan 0.000 0.468 94 A N 5.116 127.989 122.820 0.089 0.000 2.104 94 A HA -0.122 4.198 4.320 0.000 0.000 0.223 94 A C 2.257 179.875 177.584 0.057 0.000 1.164 94 A CA 1.669 53.772 52.037 0.111 0.000 0.659 94 A CB -0.455 18.653 19.000 0.180 0.000 0.808 94 A HN 0.740 nan 8.150 nan 0.000 0.465 95 K N -0.095 120.332 120.400 0.046 0.000 2.228 95 K HA -0.130 4.190 4.320 0.000 0.000 0.202 95 K C 0.853 177.463 176.600 0.016 0.000 1.051 95 K CA 1.480 57.783 56.287 0.027 0.000 0.960 95 K CB -0.361 32.156 32.500 0.027 0.000 0.743 95 K HN 0.371 nan 8.250 nan 0.000 0.458 96 D N 1.516 121.930 120.400 0.023 0.000 2.104 96 D HA -0.146 4.494 4.640 0.000 0.000 0.194 96 D C 2.056 178.359 176.300 0.005 0.000 0.994 96 D CA 1.124 55.136 54.000 0.019 0.000 0.830 96 D CB -0.229 40.588 40.800 0.028 0.000 0.959 96 D HN 0.230 nan 8.370 nan 0.000 0.452 97 I N 1.264 121.834 120.570 0.000 0.000 2.052 97 I HA -0.369 3.801 4.170 0.000 0.000 0.235 97 I C 2.482 178.571 176.117 -0.047 0.000 1.046 97 I CA 1.358 62.635 61.300 -0.038 0.000 1.308 97 I CB -0.509 37.445 38.000 -0.077 0.000 1.031 97 I HN -0.031 nan 8.210 nan 0.000 0.395 98 A N 1.354 124.149 122.820 -0.043 0.000 1.879 98 A HA -0.394 3.926 4.320 0.000 0.000 0.234 98 A C 1.963 179.531 177.584 -0.027 0.000 1.742 98 A CA 3.277 55.292 52.037 -0.036 0.000 0.775 98 A CB -1.314 17.680 19.000 -0.011 0.000 0.849 98 A HN 0.677 nan 8.150 nan 0.000 0.487 99 E N 0.214 120.408 120.200 -0.011 0.000 2.107 99 E HA 0.210 4.560 4.350 0.000 0.000 0.191 99 E C 2.012 178.610 176.600 -0.003 0.000 0.982 99 E CA 1.424 57.821 56.400 -0.005 0.000 0.809 99 E CB -1.081 28.620 29.700 0.002 0.000 0.756 99 E HN 0.672 nan 8.360 nan 0.000 0.459 100 A N 2.203 125.022 122.820 -0.003 0.000 1.859 100 A HA -0.194 4.126 4.320 0.000 0.000 0.217 100 A C 2.378 179.968 177.584 0.010 0.000 1.198 100 A CA 2.213 54.252 52.037 0.004 0.000 0.629 100 A CB -1.153 17.848 19.000 0.002 0.000 0.830 100 A HN 0.424 nan 8.150 nan 0.000 0.446 101 L N -1.361 119.855 121.223 -0.012 0.000 1.989 101 L HA -0.111 4.229 4.340 0.000 0.000 0.211 101 L C 2.318 179.183 176.870 -0.009 0.000 1.071 101 L CA 2.675 57.502 54.840 -0.022 0.000 0.749 101 L CB -1.203 40.795 42.059 -0.102 0.000 0.890 101 L HN 0.377 nan 8.230 nan 0.000 0.431 102 S N 0.351 116.037 115.700 -0.025 0.000 2.470 102 S HA -0.358 4.112 4.470 0.000 0.000 0.255 102 S C 2.192 176.797 174.600 0.008 0.000 1.058 102 S CA 2.361 60.552 58.200 -0.015 0.000 1.310 102 S CB -0.486 62.707 63.200 -0.013 0.000 1.222 102 S HN 0.621 nan 8.310 nan 0.000 0.431 103 R N -0.393 120.115 120.500 0.013 0.000 2.334 103 R HA 0.226 4.566 4.340 0.000 0.000 0.216 103 R C 1.700 178.017 176.300 0.028 0.000 0.905 103 R CA 0.250 56.361 56.100 0.019 0.000 1.064 103 R CB 0.072 30.379 30.300 0.011 0.000 1.046 103 R HN 0.449 nan 8.270 nan 0.000 0.508 104 Q N -2.136 117.688 119.800 0.040 0.000 2.396 104 Q HA 0.047 4.387 4.340 0.000 0.000 0.209 104 Q C 0.911 176.953 176.000 0.071 0.000 0.906 104 Q CA 0.897 56.723 55.803 0.038 0.000 0.927 104 Q CB 0.463 29.218 28.738 0.028 0.000 1.069 104 Q HN 0.429 nan 8.270 nan 0.000 0.523 105 H N -2.526 116.532 119.070 -0.020 0.000 3.091 105 H HA 0.377 4.933 4.556 0.000 0.000 0.249 105 H C 0.879 176.195 175.328 -0.020 0.000 0.985 105 H CA 0.421 56.456 56.048 -0.021 0.000 1.177 105 H CB 1.007 30.753 29.762 -0.027 0.000 1.456 105 H HN 0.208 nan 8.280 nan 0.000 0.467 106 G N 0.603 109.489 108.800 0.142 0.000 3.400 106 G HA2 -0.119 3.841 3.960 0.000 0.000 0.111 106 G HA3 -0.119 3.841 3.960 0.000 0.000 0.111 106 G C -0.844 174.063 174.900 0.011 0.000 2.370 106 G CA 0.007 45.151 45.100 0.073 0.000 1.153 106 G HN 0.103 nan 8.290 nan 0.000 0.329 107 V N 2.589 122.484 119.914 -0.032 0.000 2.567 107 V HA 0.654 4.774 4.120 0.000 0.000 0.289 107 V C 0.478 176.541 176.094 -0.051 0.000 1.049 107 V CA 0.113 62.386 62.300 -0.044 0.000 0.969 107 V CB 1.403 33.188 31.823 -0.063 0.000 0.995 107 V HN 0.533 nan 8.190 nan 0.000 0.471 108 T N 4.880 119.412 114.554 -0.036 0.000 2.952 108 T HA 0.811 5.161 4.350 0.000 0.000 0.286 108 T C -0.737 173.942 174.700 -0.035 0.000 1.024 108 T CA -0.267 61.813 62.100 -0.034 0.000 1.029 108 T CB 1.530 70.386 68.868 -0.019 0.000 1.094 108 T HN 0.340 nan 8.240 nan 0.000 0.515 109 I N 1.705 122.255 120.570 -0.033 0.000 2.827 109 I HA 0.249 4.419 4.170 0.000 0.000 0.298 109 I C -0.412 175.699 176.117 -0.010 0.000 1.235 109 I CA -0.912 60.375 61.300 -0.022 0.000 1.021 109 I CB 2.083 40.063 38.000 -0.033 0.000 1.259 109 I HN 0.708 nan 8.210 nan 0.000 0.427 110 D N 6.057 126.460 120.400 0.005 0.000 2.400 110 D HA 0.072 4.712 4.640 0.000 0.000 0.238 110 D C -2.045 174.267 176.300 0.020 0.000 1.157 110 D CA -0.930 53.077 54.000 0.012 0.000 0.889 110 D CB 0.938 41.749 40.800 0.019 0.000 1.199 110 D HN 0.234 nan 8.370 nan 0.000 0.436 111 P HA -0.239 nan 4.420 nan 0.000 0.202 111 P C 0.995 178.326 177.300 0.051 0.000 1.171 111 P CA 1.072 64.192 63.100 0.032 0.000 0.925 111 P CB 0.195 31.912 31.700 0.029 0.000 0.760 112 K N -0.183 120.244 120.400 0.045 0.000 2.342 112 K HA -0.259 4.061 4.320 0.000 0.000 0.205 112 K C 1.073 177.710 176.600 0.063 0.000 0.693 112 K CA 2.282 58.597 56.287 0.047 0.000 0.967 112 K CB -1.808 30.713 32.500 0.036 0.000 0.535 112 K HN 0.322 nan 8.250 nan 0.000 0.902 113 R N 2.637 123.175 120.500 0.063 0.000 2.513 113 R HA 0.153 4.493 4.340 0.000 0.000 0.333 113 R C 0.130 176.506 176.300 0.128 0.000 0.925 113 R CA 0.741 56.887 56.100 0.076 0.000 1.072 113 R CB -0.058 30.285 30.300 0.072 0.000 0.914 113 R HN 0.461 nan 8.270 nan 0.000 0.408 114 L N 0.803 122.111 121.223 0.142 0.000 2.561 114 L HA 0.535 4.875 4.340 0.000 0.000 0.258 114 L C -1.149 175.722 176.870 0.000 0.000 0.731 114 L CA -0.701 54.309 54.840 0.284 0.000 1.211 114 L CB 0.339 42.646 42.059 0.414 0.000 1.633 114 L HN 0.693 nan 8.230 nan 0.000 0.368 115 A N 1.586 124.338 122.820 -0.113 0.000 2.913 115 A HA 0.525 4.845 4.320 0.000 0.000 0.284 115 A C -1.583 175.924 177.584 -0.127 0.000 1.273 115 A CA -0.128 51.765 52.037 -0.239 0.000 0.899 115 A CB 0.625 19.326 19.000 -0.497 0.000 1.444 115 A HN 0.295 nan 8.150 nan 0.000 0.586 116 L N 2.689 123.897 121.223 -0.025 0.000 2.529 116 L HA 0.406 4.746 4.340 0.000 0.000 0.258 116 L C 0.501 177.369 176.870 -0.003 0.000 1.032 116 L CA -0.278 54.568 54.840 0.010 0.000 0.899 116 L CB 1.183 43.285 42.059 0.072 0.000 1.174 116 L HN 0.728 nan 8.230 nan 0.000 0.458 117 E N 2.637 122.823 120.200 -0.023 0.000 2.006 117 E HA -0.076 4.274 4.350 0.000 0.000 0.192 117 E C -0.195 176.400 176.600 -0.009 0.000 0.993 117 E CA 1.434 57.822 56.400 -0.020 0.000 0.808 117 E CB 0.172 29.852 29.700 -0.032 0.000 0.764 117 E HN 0.246 nan 8.360 nan 0.000 0.449 118 K N 0.541 120.934 120.400 -0.011 0.000 2.259 118 K HA 0.318 4.638 4.320 0.000 0.000 0.249 118 K C -2.601 174.004 176.600 0.010 0.000 0.942 118 K CA -2.926 53.360 56.287 -0.001 0.000 0.816 118 K CB 1.393 33.888 32.500 -0.008 0.000 1.155 118 K HN -0.095 nan 8.250 nan 0.000 0.428 119 P HA -0.064 nan 4.420 nan 0.000 0.269 119 P C -0.596 176.725 177.300 0.036 0.000 1.211 119 P CA -0.232 62.891 63.100 0.039 0.000 0.781 119 P CB 0.569 32.293 31.700 0.040 0.000 0.877 120 I N 1.590 122.197 120.570 0.062 0.000 2.441 120 I HA 0.222 4.392 4.170 0.000 0.000 0.295 120 I C 0.918 177.088 176.117 0.089 0.000 0.994 120 I CA -0.404 60.934 61.300 0.063 0.000 1.144 120 I CB 1.328 39.394 38.000 0.110 0.000 1.314 120 I HN 0.304 nan 8.210 nan 0.000 0.445 121 K N 5.120 125.561 120.400 0.067 0.000 2.517 121 K HA 0.178 4.498 4.320 0.000 0.000 0.210 121 K C 0.784 177.420 176.600 0.060 0.000 1.166 121 K CA -0.175 56.145 56.287 0.056 0.000 1.030 121 K CB 0.635 33.150 32.500 0.024 0.000 0.974 121 K HN 0.445 nan 8.250 nan 0.000 0.585 122 E N 1.201 121.459 120.200 0.098 0.000 2.147 122 E HA -0.152 4.198 4.350 0.000 0.000 0.199 122 E C 0.921 177.592 176.600 0.118 0.000 1.005 122 E CA 0.802 57.266 56.400 0.108 0.000 0.810 122 E CB -0.415 29.370 29.700 0.141 0.000 0.736 122 E HN 0.236 nan 8.360 nan 0.000 0.460 123 L N -3.094 118.224 121.223 0.158 0.000 0.593 123 L HA -0.057 4.283 4.340 0.000 0.000 0.356 123 L C 0.718 177.592 176.870 0.007 0.000 0.947 123 L CA 1.526 56.392 54.840 0.045 0.000 1.223 123 L CB -0.979 41.078 42.059 -0.003 0.000 0.037 123 L HN 0.510 nan 8.230 nan 0.000 0.092 124 G N 0.749 109.491 108.800 -0.096 0.000 3.298 124 G HA2 0.370 4.330 3.960 0.000 0.000 0.260 124 G HA3 0.370 4.330 3.960 0.000 0.000 0.260 124 G C -0.432 174.275 174.900 -0.322 0.000 1.681 124 G CA 1.162 46.179 45.100 -0.137 0.000 1.094 124 G HN 2.482 nan 8.290 nan 0.000 0.575 125 E N -1.370 118.455 120.200 -0.625 0.000 2.365 125 E HA 0.591 4.941 4.350 0.000 0.000 0.280 125 E C -1.359 174.717 176.600 -0.873 0.000 1.188 125 E CA -0.843 55.014 56.400 -0.905 0.000 0.931 125 E CB -0.263 29.214 29.700 -0.370 0.000 1.201 125 E HN 1.480 nan 8.360 nan 0.000 0.423 126 Y N -0.948 119.375 120.300 0.038 0.000 2.571 126 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 126 Y C -0.759 175.181 175.900 0.066 0.000 1.076 126 Y CA -1.463 56.662 58.100 0.041 0.000 1.029 126 Y CB 1.533 40.016 38.460 0.038 0.000 1.308 126 Y HN 0.468 nan 8.280 nan 0.000 0.461 127 V N 3.726 123.753 119.914 0.188 0.000 2.394 127 V HA 0.487 4.607 4.120 0.000 0.000 0.282 127 V C -0.203 176.007 176.094 0.193 0.000 1.031 127 V CA -0.530 61.867 62.300 0.161 0.000 0.881 127 V CB 1.352 33.235 31.823 0.099 0.000 0.982 127 V HN 0.752 nan 8.190 nan 0.000 0.451 128 L N 2.949 124.344 121.223 0.287 0.000 2.211 128 L HA 0.678 5.018 4.340 0.000 0.000 0.259 128 L C 0.108 176.939 176.870 -0.065 0.000 1.031 128 L CA -0.520 54.357 54.840 0.063 0.000 0.877 128 L CB 2.689 44.682 42.059 -0.111 0.000 1.457 128 L HN 0.635 nan 8.230 nan 0.000 0.466 129 T N 0.332 114.594 114.554 -0.486 0.000 2.801 129 T HA 0.505 4.855 4.350 0.000 0.000 0.306 129 T C -1.579 172.787 174.700 -0.557 0.000 1.020 129 T CA -0.151 61.747 62.100 -0.336 0.000 0.948 129 T CB -0.271 68.481 68.868 -0.194 0.000 0.962 129 T HN 0.284 nan 8.240 nan 0.000 0.465 130 Y N 4.115 124.423 120.300 0.013 0.000 2.363 130 Y HA 0.444 4.994 4.550 0.000 0.000 0.325 130 Y C -0.192 175.717 175.900 0.013 0.000 0.984 130 Y CA -1.897 56.210 58.100 0.013 0.000 1.248 130 Y CB 1.047 39.515 38.460 0.013 0.000 1.116 130 Y HN 0.439 nan 8.280 nan 0.000 0.470 131 K N 3.410 123.880 120.400 0.118 0.000 2.219 131 K HA 0.283 4.603 4.320 0.000 0.000 0.280 131 K C -2.394 174.264 176.600 0.097 0.000 1.104 131 K CA -2.474 53.864 56.287 0.085 0.000 0.925 131 K CB 0.478 32.998 32.500 0.033 0.000 1.261 131 K HN 0.235 nan 8.250 nan 0.000 0.445 132 P HA -0.160 nan 4.420 nan 0.000 0.220 132 P C -0.505 176.899 177.300 0.174 0.000 1.148 132 P CA 1.226 64.391 63.100 0.108 0.000 0.803 132 P CB 0.092 31.839 31.700 0.078 0.000 0.782 133 H N -0.550 118.534 119.070 0.023 0.000 2.966 133 H HA 0.247 4.803 4.556 0.000 0.000 0.347 133 H C -2.349 172.988 175.328 0.015 0.000 1.048 133 H CA -2.222 53.836 56.048 0.016 0.000 1.295 133 H CB 1.608 31.377 29.762 0.012 0.000 1.744 133 H HN -0.262 nan 8.280 nan 0.000 0.513 134 P HA -0.099 nan 4.420 nan 0.000 0.315 134 P C -0.750 176.433 177.300 -0.195 0.000 1.496 134 P CA 0.903 63.868 63.100 -0.225 0.000 0.738 134 P CB 0.104 31.673 31.700 -0.217 0.000 1.575 135 E N -2.489 117.623 120.200 -0.147 0.000 2.461 135 E HA 0.041 4.391 4.350 0.000 0.000 0.185 135 E C 0.167 176.750 176.600 -0.028 0.000 0.942 135 E CA -0.106 56.245 56.400 -0.081 0.000 1.434 135 E CB 0.056 29.703 29.700 -0.088 0.000 1.899 135 E HN 0.127 nan 8.360 nan 0.000 0.862 136 V N -0.246 119.662 119.914 -0.011 0.000 2.385 136 V HA 0.689 4.809 4.120 0.000 0.000 0.277 136 V C -2.958 173.163 176.094 0.046 0.000 1.012 136 V CA -2.149 60.173 62.300 0.036 0.000 0.832 136 V CB 1.629 33.501 31.823 0.081 0.000 1.028 136 V HN -0.097 nan 8.190 nan 0.000 0.436 137 P HA 0.529 nan 4.420 nan 0.000 0.301 137 P C -0.605 176.734 177.300 0.064 0.000 1.338 137 P CA -0.422 62.705 63.100 0.045 0.000 0.834 137 P CB 2.687 34.398 31.700 0.020 0.000 0.967 138 I N 3.972 124.600 120.570 0.097 0.000 2.304 138 I HA 0.160 4.330 4.170 0.000 0.000 0.291 138 I C -0.092 176.132 176.117 0.178 0.000 1.018 138 I CA -0.364 60.999 61.300 0.105 0.000 1.260 138 I CB 0.814 38.862 38.000 0.080 0.000 1.390 138 I HN 0.214 nan 8.210 nan 0.000 0.475 139 Q N 7.641 127.525 119.800 0.139 0.000 2.226 139 Q HA 0.738 5.078 4.340 0.000 0.000 0.256 139 Q C -1.185 174.909 176.000 0.157 0.000 0.962 139 Q CA -0.690 55.219 55.803 0.177 0.000 0.887 139 Q CB 2.202 30.998 28.738 0.097 0.000 1.282 139 Q HN 0.595 nan 8.270 nan 0.000 0.449 140 L N -2.063 119.281 121.223 0.202 0.000 2.653 140 L HA 0.452 4.792 4.340 0.000 0.000 0.257 140 L C -0.745 176.183 176.870 0.098 0.000 0.969 140 L CA -1.179 53.718 54.840 0.095 0.000 0.869 140 L CB 0.869 42.928 42.059 -0.000 0.000 1.439 140 L HN 0.500 nan 8.230 nan 0.000 0.414 141 K N 0.963 121.388 120.400 0.042 0.000 2.228 141 K HA 0.534 4.854 4.320 0.000 0.000 0.284 141 K C -0.858 175.739 176.600 -0.006 0.000 1.088 141 K CA -0.452 55.850 56.287 0.026 0.000 0.941 141 K CB 0.308 32.815 32.500 0.011 0.000 1.158 141 K HN 0.458 nan 8.250 nan 0.000 0.438 142 V N 1.990 121.903 119.914 -0.001 0.000 2.333 142 V HA 0.243 4.363 4.120 0.000 0.000 0.274 142 V C -0.007 176.007 176.094 -0.134 0.000 1.028 142 V CA -0.792 61.484 62.300 -0.041 0.000 0.851 142 V CB 0.511 32.349 31.823 0.026 0.000 1.000 142 V HN 0.820 nan 8.190 nan 0.000 0.456 143 S N 3.892 119.516 115.700 -0.125 0.000 2.500 143 S HA 0.865 5.335 4.470 0.000 0.000 0.301 143 S C -0.996 173.529 174.600 -0.124 0.000 1.092 143 S CA -0.734 57.362 58.200 -0.172 0.000 1.030 143 S CB 2.147 65.277 63.200 -0.118 0.000 1.031 143 S HN 0.642 nan 8.310 nan 0.000 0.483 144 V N 3.005 122.834 119.914 -0.141 0.000 2.925 144 V HA 0.897 5.017 4.120 0.000 0.000 0.311 144 V C -1.256 174.789 176.094 -0.081 0.000 1.104 144 V CA -0.390 61.861 62.300 -0.081 0.000 0.954 144 V CB 2.062 33.851 31.823 -0.057 0.000 1.022 144 V HN 1.011 nan 8.190 nan 0.000 0.427 145 V N 3.546 123.428 119.914 -0.054 0.000 3.204 145 V HA 0.678 4.798 4.120 0.000 0.000 0.298 145 V C -0.060 176.011 176.094 -0.038 0.000 1.328 145 V CA -0.381 61.889 62.300 -0.049 0.000 1.035 145 V CB 2.327 34.121 31.823 -0.048 0.000 1.095 145 V HN 1.190 nan 8.190 nan 0.000 0.442 146 A N 2.475 125.271 122.820 -0.040 0.000 2.473 146 A HA 0.392 4.712 4.320 0.000 0.000 0.282 146 A C 0.654 178.225 177.584 -0.021 0.000 1.163 146 A CA 0.274 52.289 52.037 -0.037 0.000 0.827 146 A CB 0.072 19.045 19.000 -0.045 0.000 1.098 146 A HN 0.989 nan 8.150 nan 0.000 0.515 147 Q N 2.240 122.032 119.800 -0.013 0.000 2.320 147 Q HA 0.222 4.562 4.340 0.000 0.000 0.201 147 Q C 0.259 176.261 176.000 0.003 0.000 0.910 147 Q CA 0.384 56.183 55.803 -0.006 0.000 0.946 147 Q CB -0.948 27.787 28.738 -0.004 0.000 1.062 147 Q HN 0.865 nan 8.270 nan 0.000 0.503 148 E N 0.000 120.202 120.200 0.003 0.000 2.725 148 E HA 0.000 4.350 4.350 0.000 0.000 0.291 148 E CA 0.000 56.412 56.400 0.020 0.000 0.976 148 E CB 0.000 29.707 29.700 0.012 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440