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 2p68_1_B DATA FIRST_RESID 2 DATA SEQUENCE EIKLQGKVSL VTGSTRGIGR AIAEKLASAG STVIITGTSG ERAKAVAEEI DATA SEQUENCE ANKYGVKAHG VEMNLLSEES INKAFEEIYN LVDGIDILVN NAGITRDKLF DATA SEQUENCE LRMSLLDWEE VLKVNLTGTF LVTQNSLRKM IKQRWGRIVN ISSVVGFTGN DATA SEQUENCE VGQVNYSTTK AGLIGFTKSL AKELAPRNVL VNAVAPGFIE TDMTAVLXXX DATA SEQUENCE XXQKYKEQIP LGRFGSPEEV ANVVLFLCSE LASYITGEVI H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.623 176.600 0.039 0.000 1.382 2 E CA 0.000 56.418 56.400 0.031 0.000 0.976 2 E CB 0.000 29.720 29.700 0.033 0.000 0.812 3 I N 2.584 123.180 120.570 0.043 0.000 2.307 3 I HA 0.270 4.442 4.170 0.002 0.000 0.289 3 I C -0.367 175.767 176.117 0.028 0.000 1.021 3 I CA -0.029 61.300 61.300 0.047 0.000 1.224 3 I CB 1.285 39.325 38.000 0.066 0.000 1.376 3 I HN -0.111 nan 8.210 nan 0.000 0.470 4 K N 6.570 126.980 120.400 0.017 0.000 2.345 4 K HA 0.604 4.925 4.320 0.002 0.000 0.255 4 K C -0.456 176.136 176.600 -0.014 0.000 0.934 4 K CA -0.549 55.737 56.287 -0.001 0.000 0.801 4 K CB 1.280 33.775 32.500 -0.008 0.000 1.137 4 K HN 0.607 nan 8.250 nan 0.000 0.424 5 L N 3.420 124.631 121.223 -0.019 0.000 3.168 5 L HA 0.212 4.553 4.340 0.002 0.000 0.277 5 L C 0.081 176.923 176.870 -0.046 0.000 1.245 5 L CA -0.375 54.445 54.840 -0.032 0.000 1.035 5 L CB 0.782 42.839 42.059 -0.003 0.000 1.399 5 L HN 0.597 nan 8.230 nan 0.000 0.580 6 Q N 0.883 120.658 119.800 -0.042 0.000 2.283 6 Q HA 0.111 4.452 4.340 0.002 0.000 0.301 6 Q C 1.235 177.201 176.000 -0.057 0.000 1.063 6 Q CA 1.209 56.988 55.803 -0.040 0.000 0.952 6 Q CB 0.647 29.367 28.738 -0.030 0.000 1.166 6 Q HN 0.506 nan 8.270 nan 0.000 0.381 7 G N 2.339 111.112 108.800 -0.045 0.000 2.217 7 G HA2 -0.200 3.761 3.960 0.002 0.000 0.246 7 G HA3 -0.200 3.761 3.960 0.002 0.000 0.246 7 G C 0.026 174.893 174.900 -0.055 0.000 0.990 7 G CA -0.272 44.797 45.100 -0.050 0.000 0.627 7 G HN 0.420 nan 8.290 nan 0.000 0.522 8 K N 0.304 120.670 120.400 -0.057 0.000 2.098 8 K HA 0.680 5.002 4.320 0.002 0.000 0.261 8 K C -0.194 176.412 176.600 0.010 0.000 0.987 8 K CA -0.537 55.728 56.287 -0.036 0.000 0.916 8 K CB 2.378 34.855 32.500 -0.038 0.000 1.039 8 K HN 0.132 nan 8.250 nan 0.000 0.455 9 V N 1.728 121.668 119.914 0.044 0.000 2.409 9 V HA 0.223 4.345 4.120 0.002 0.000 0.291 9 V C -0.470 175.663 176.094 0.065 0.000 1.020 9 V CA -0.631 61.699 62.300 0.051 0.000 0.848 9 V CB 1.759 33.617 31.823 0.059 0.000 0.990 9 V HN 0.683 nan 8.190 nan 0.000 0.430 10 S N 5.348 121.073 115.700 0.043 0.000 2.449 10 S HA 0.657 5.129 4.470 0.002 0.000 0.310 10 S C -0.682 173.929 174.600 0.018 0.000 1.096 10 S CA -0.432 57.793 58.200 0.041 0.000 1.095 10 S CB 1.535 64.752 63.200 0.028 0.000 1.007 10 S HN 0.583 nan 8.310 nan 0.000 0.474 11 L N 4.966 126.201 121.223 0.021 0.000 2.272 11 L HA 0.673 5.015 4.340 0.002 0.000 0.289 11 L C -1.191 175.679 176.870 0.001 0.000 1.032 11 L CA -0.257 54.578 54.840 -0.008 0.000 0.810 11 L CB 1.003 43.054 42.059 -0.012 0.000 1.205 11 L HN 0.431 nan 8.230 nan 0.000 0.422 12 V N 4.001 123.906 119.914 -0.014 0.000 2.376 12 V HA 0.432 4.553 4.120 0.002 0.000 0.287 12 V C 0.248 176.333 176.094 -0.015 0.000 1.015 12 V CA -0.427 61.869 62.300 -0.007 0.000 0.834 12 V CB 1.488 33.307 31.823 -0.007 0.000 1.001 12 V HN 0.890 nan 8.190 nan 0.000 0.428 13 T N 0.696 115.246 114.554 -0.006 0.000 2.910 13 T HA 0.526 4.877 4.350 0.002 0.000 0.293 13 T C 1.017 175.712 174.700 -0.008 0.000 1.015 13 T CA 0.346 62.439 62.100 -0.011 0.000 1.094 13 T CB 1.330 70.200 68.868 0.002 0.000 0.968 13 T HN 1.931 nan 8.240 nan 0.000 0.521 14 G N 1.819 110.612 108.800 -0.012 0.000 2.350 14 G HA2 -0.216 3.745 3.960 0.002 0.000 0.298 14 G HA3 -0.216 3.745 3.960 0.002 0.000 0.298 14 G C 0.373 175.270 174.900 -0.004 0.000 1.037 14 G CA 0.148 45.245 45.100 -0.006 0.000 1.074 14 G HN 1.647 nan 8.290 nan 0.000 0.511 15 S N -1.542 114.154 115.700 -0.007 0.000 2.601 15 S HA 0.289 4.761 4.470 0.002 0.000 0.244 15 S C 1.746 176.346 174.600 -0.000 0.000 1.001 15 S CA 0.851 59.049 58.200 -0.003 0.000 0.984 15 S CB 0.534 63.729 63.200 -0.007 0.000 0.842 15 S HN 1.169 nan 8.310 nan 0.000 0.474 16 T N 0.186 114.739 114.554 -0.002 0.000 3.055 16 T HA 0.134 4.486 4.350 0.002 0.000 0.265 16 T C 0.689 175.392 174.700 0.005 0.000 1.111 16 T CA 0.017 62.117 62.100 0.001 0.000 1.118 16 T CB -0.343 68.523 68.868 -0.003 0.000 0.909 16 T HN 0.763 nan 8.240 nan 0.000 0.501 17 R N -1.239 119.264 120.500 0.005 0.000 2.747 17 R HA 0.586 4.928 4.340 0.002 0.000 0.272 17 R C 0.519 176.823 176.300 0.007 0.000 1.032 17 R CA -0.584 55.519 56.100 0.006 0.000 0.896 17 R CB 0.238 30.540 30.300 0.002 0.000 1.253 17 R HN 0.292 nan 8.270 nan 0.000 0.461 18 G N 0.872 109.677 108.800 0.008 0.000 2.552 18 G HA2 -0.328 3.634 3.960 0.002 0.000 0.265 18 G HA3 -0.328 3.634 3.960 0.002 0.000 0.265 18 G C 0.689 175.596 174.900 0.013 0.000 1.234 18 G CA 0.292 45.396 45.100 0.006 0.000 0.944 18 G HN 0.626 nan 8.290 nan 0.000 0.568 19 I N 1.813 122.390 120.570 0.013 0.000 2.286 19 I HA -0.061 4.111 4.170 0.002 0.000 0.248 19 I C 3.087 179.213 176.117 0.016 0.000 1.115 19 I CA 1.916 63.226 61.300 0.018 0.000 1.392 19 I CB -0.734 37.278 38.000 0.021 0.000 1.065 19 I HN 0.685 nan 8.210 nan 0.000 0.418 20 G N 0.639 109.446 108.800 0.013 0.000 2.446 20 G HA2 -0.313 3.649 3.960 0.002 0.000 0.217 20 G HA3 -0.313 3.649 3.960 0.002 0.000 0.217 20 G C 1.761 176.666 174.900 0.007 0.000 1.168 20 G CA 0.910 46.015 45.100 0.009 0.000 0.771 20 G HN 0.288 nan 8.290 nan 0.000 0.551 21 R N 0.556 121.063 120.500 0.011 0.000 2.091 21 R HA -0.000 4.341 4.340 0.002 0.000 0.238 21 R C 2.877 179.189 176.300 0.021 0.000 1.136 21 R CA 1.563 57.672 56.100 0.017 0.000 0.959 21 R CB -0.416 29.898 30.300 0.023 0.000 0.856 21 R HN 0.298 nan 8.270 nan 0.000 0.437 22 A N 0.989 123.823 122.820 0.023 0.000 1.902 22 A HA -0.156 4.166 4.320 0.002 0.000 0.217 22 A C 2.145 179.733 177.584 0.006 0.000 1.181 22 A CA 1.544 53.596 52.037 0.025 0.000 0.623 22 A CB -0.524 18.493 19.000 0.029 0.000 0.818 22 A HN 0.372 nan 8.150 nan 0.000 0.443 23 I N -0.192 120.381 120.570 0.004 0.000 2.127 23 I HA -0.313 3.859 4.170 0.002 0.000 0.241 23 I C 3.003 179.103 176.117 -0.029 0.000 1.075 23 I CA 1.204 62.501 61.300 -0.005 0.000 1.334 23 I CB -0.401 37.601 38.000 0.003 0.000 1.040 23 I HN 0.356 nan 8.210 nan 0.000 0.405 24 A N 0.317 123.120 122.820 -0.027 0.000 1.908 24 A HA -0.244 4.078 4.320 0.002 0.000 0.218 24 A C 2.242 179.763 177.584 -0.105 0.000 1.181 24 A CA 1.841 53.850 52.037 -0.047 0.000 0.627 24 A CB -0.633 18.353 19.000 -0.024 0.000 0.818 24 A HN 0.473 nan 8.150 nan 0.000 0.445 25 E N -0.727 119.417 120.200 -0.093 0.000 2.072 25 E HA -0.215 4.137 4.350 0.002 0.000 0.191 25 E C 2.102 178.460 176.600 -0.404 0.000 0.985 25 E CA 1.394 57.663 56.400 -0.219 0.000 0.801 25 E CB -0.121 29.611 29.700 0.054 0.000 0.750 25 E HN 0.533 nan 8.360 nan 0.000 0.452 26 K N 1.222 121.514 120.400 -0.180 0.000 2.026 26 K HA -0.116 4.205 4.320 0.002 0.000 0.208 26 K C 2.041 178.545 176.600 -0.160 0.000 1.048 26 K CA 0.960 57.163 56.287 -0.140 0.000 0.929 26 K CB -0.219 32.254 32.500 -0.046 0.000 0.713 26 K HN 0.036 nan 8.250 nan 0.000 0.439 27 L N -0.194 120.951 121.223 -0.130 0.000 2.046 27 L HA -0.153 4.188 4.340 0.002 0.000 0.208 27 L C 2.465 179.242 176.870 -0.156 0.000 1.077 27 L CA 1.294 56.075 54.840 -0.099 0.000 0.747 27 L CB -0.697 41.330 42.059 -0.054 0.000 0.896 27 L HN 0.267 nan 8.230 nan 0.000 0.432 28 A N 0.362 123.025 122.820 -0.262 0.000 1.908 28 A HA -0.237 4.084 4.320 0.002 0.000 0.218 28 A C 2.531 179.888 177.584 -0.379 0.000 1.181 28 A CA 2.069 53.913 52.037 -0.322 0.000 0.627 28 A CB -0.731 18.013 19.000 -0.426 0.000 0.818 28 A HN 0.533 nan 8.150 nan 0.000 0.445 29 S N -0.241 115.119 115.700 -0.567 0.000 2.447 29 S HA 0.151 4.622 4.470 0.002 0.000 0.233 29 S C 1.722 176.270 174.600 -0.086 0.000 1.006 29 S CA 1.134 59.156 58.200 -0.297 0.000 0.957 29 S CB -0.396 62.674 63.200 -0.216 0.000 0.773 29 S HN 0.920 nan 8.310 nan 0.000 0.507 30 A N 0.325 123.089 122.820 -0.093 0.000 2.251 30 A HA 0.600 4.921 4.320 0.002 0.000 0.209 30 A C 1.667 179.234 177.584 -0.029 0.000 1.187 30 A CA 0.484 52.500 52.037 -0.035 0.000 0.823 30 A CB -0.835 18.153 19.000 -0.020 0.000 0.846 30 A HN 1.526 nan 8.150 nan 0.000 0.486 31 G N -1.136 107.638 108.800 -0.043 0.000 2.179 31 G HA2 -0.185 3.776 3.960 0.002 0.000 0.220 31 G HA3 -0.185 3.776 3.960 0.002 0.000 0.220 31 G C 0.407 175.287 174.900 -0.033 0.000 0.990 31 G CA 0.372 45.456 45.100 -0.027 0.000 0.646 31 G HN 0.983 nan 8.290 nan 0.000 0.517 32 S N 0.736 116.410 115.700 -0.044 0.000 2.564 32 S HA 0.540 5.011 4.470 0.002 0.000 0.278 32 S C 0.993 175.571 174.600 -0.037 0.000 1.333 32 S CA 0.789 58.969 58.200 -0.032 0.000 1.048 32 S CB 0.469 63.655 63.200 -0.024 0.000 0.900 32 S HN 0.493 nan 8.310 nan 0.000 0.505 33 T N 4.225 118.765 114.554 -0.022 0.000 2.928 33 T HA 0.355 4.707 4.350 0.002 0.000 0.305 33 T C -0.046 174.642 174.700 -0.021 0.000 1.035 33 T CA -0.182 61.903 62.100 -0.025 0.000 1.145 33 T CB 0.312 69.182 68.868 0.003 0.000 0.963 33 T HN 0.727 nan 8.240 nan 0.000 0.545 34 V N 1.638 121.527 119.914 -0.042 0.000 2.735 34 V HA 0.743 4.865 4.120 0.002 0.000 0.310 34 V C -0.697 175.388 176.094 -0.016 0.000 1.061 34 V CA -1.175 61.107 62.300 -0.030 0.000 0.913 34 V CB 1.683 33.479 31.823 -0.045 0.000 1.005 34 V HN 0.788 nan 8.190 nan 0.000 0.428 35 I N 5.092 125.659 120.570 -0.006 0.000 2.389 35 I HA 0.489 4.661 4.170 0.002 0.000 0.288 35 I C -0.702 175.395 176.117 -0.033 0.000 0.999 35 I CA -0.569 60.726 61.300 -0.007 0.000 1.129 35 I CB 1.699 39.670 38.000 -0.049 0.000 1.288 35 I HN 0.430 nan 8.210 nan 0.000 0.444 36 I N 5.173 125.727 120.570 -0.026 0.000 2.353 36 I HA 0.366 4.538 4.170 0.002 0.000 0.293 36 I C 0.543 176.633 176.117 -0.044 0.000 0.992 36 I CA -0.222 61.062 61.300 -0.028 0.000 1.268 36 I CB 1.465 39.456 38.000 -0.015 0.000 1.387 36 I HN 0.583 nan 8.210 nan 0.000 0.478 37 T N 2.079 116.605 114.554 -0.047 0.000 2.908 37 T HA 0.916 5.267 4.350 0.002 0.000 0.290 37 T C -0.280 174.401 174.700 -0.033 0.000 1.034 37 T CA -0.695 61.372 62.100 -0.054 0.000 1.010 37 T CB 2.411 71.232 68.868 -0.078 0.000 1.068 37 T HN 0.906 nan 8.240 nan 0.000 0.481 38 G N 0.114 108.896 108.800 -0.030 0.000 2.660 38 G HA2 0.486 4.448 3.960 0.002 0.000 0.290 38 G HA3 0.486 4.448 3.960 0.002 0.000 0.290 38 G C 0.637 175.527 174.900 -0.017 0.000 1.432 38 G CA -0.055 45.034 45.100 -0.019 0.000 0.807 38 G HN 1.048 nan 8.290 nan 0.000 0.485 39 T N -2.538 112.009 114.554 -0.011 0.000 2.962 39 T HA 0.064 4.416 4.350 0.002 0.000 0.270 39 T C 1.322 176.017 174.700 -0.008 0.000 1.088 39 T CA 1.506 63.601 62.100 -0.008 0.000 1.127 39 T CB 0.008 68.873 68.868 -0.005 0.000 0.883 39 T HN 0.830 nan 8.240 nan 0.000 0.493 40 S N 0.399 116.093 115.700 -0.009 0.000 2.448 40 S HA 0.575 5.047 4.470 0.002 0.000 0.320 40 S C 1.497 176.090 174.600 -0.011 0.000 1.071 40 S CA -0.388 57.807 58.200 -0.008 0.000 1.113 40 S CB 0.663 63.859 63.200 -0.006 0.000 0.972 40 S HN 0.422 nan 8.310 nan 0.000 0.465 41 G N 3.218 112.011 108.800 -0.012 0.000 2.442 41 G HA2 -0.191 3.771 3.960 0.002 0.000 0.219 41 G HA3 -0.191 3.771 3.960 0.002 0.000 0.219 41 G C 1.115 176.009 174.900 -0.010 0.000 1.141 41 G CA 0.874 45.965 45.100 -0.015 0.000 0.763 41 G HN 0.770 nan 8.290 nan 0.000 0.554 42 E N 0.029 120.224 120.200 -0.007 0.000 2.072 42 E HA -0.161 4.190 4.350 0.002 0.000 0.191 42 E C 2.551 179.148 176.600 -0.004 0.000 0.985 42 E CA 0.899 57.297 56.400 -0.004 0.000 0.801 42 E CB -0.035 29.663 29.700 -0.003 0.000 0.750 42 E HN 0.286 nan 8.360 nan 0.000 0.452 43 R N 0.601 121.098 120.500 -0.005 0.000 2.073 43 R HA -0.067 4.274 4.340 0.002 0.000 0.234 43 R C 2.068 178.366 176.300 -0.004 0.000 1.134 43 R CA 1.711 57.809 56.100 -0.004 0.000 0.952 43 R CB -0.729 29.569 30.300 -0.004 0.000 0.850 43 R HN 0.203 nan 8.270 nan 0.000 0.433 44 A N 0.670 123.486 122.820 -0.008 0.000 1.908 44 A HA -0.206 4.116 4.320 0.002 0.000 0.218 44 A C 2.025 179.607 177.584 -0.005 0.000 1.181 44 A CA 1.916 53.947 52.037 -0.010 0.000 0.627 44 A CB -0.462 18.527 19.000 -0.018 0.000 0.818 44 A HN 0.397 nan 8.150 nan 0.000 0.445 45 K N -0.542 119.856 120.400 -0.003 0.000 2.097 45 K HA 0.009 4.330 4.320 0.002 0.000 0.205 45 K C 2.286 178.887 176.600 0.001 0.000 1.050 45 K CA 0.974 57.263 56.287 0.003 0.000 0.938 45 K CB -0.270 32.233 32.500 0.005 0.000 0.718 45 K HN 0.455 nan 8.250 nan 0.000 0.442 46 A N 0.850 123.670 122.820 -0.000 0.000 1.898 46 A HA -0.104 4.217 4.320 0.002 0.000 0.216 46 A C 2.318 179.902 177.584 0.001 0.000 1.181 46 A CA 1.257 53.294 52.037 -0.000 0.000 0.620 46 A CB -0.563 18.436 19.000 -0.001 0.000 0.819 46 A HN 0.058 nan 8.150 nan 0.000 0.442 47 V N -0.044 119.872 119.914 0.003 0.000 2.343 47 V HA -0.238 3.884 4.120 0.002 0.000 0.247 47 V C 3.050 179.151 176.094 0.010 0.000 1.051 47 V CA 1.858 64.163 62.300 0.008 0.000 1.036 47 V CB -1.242 30.586 31.823 0.008 0.000 0.654 47 V HN 0.608 nan 8.190 nan 0.000 0.451 48 A N -0.465 122.356 122.820 0.002 0.000 1.908 48 A HA -0.259 4.063 4.320 0.002 0.000 0.218 48 A C 2.202 179.780 177.584 -0.010 0.000 1.181 48 A CA 1.950 53.982 52.037 -0.008 0.000 0.627 48 A CB -0.481 18.509 19.000 -0.016 0.000 0.818 48 A HN 0.611 nan 8.150 nan 0.000 0.445 49 E N -0.446 119.749 120.200 -0.007 0.000 2.077 49 E HA -0.208 4.144 4.350 0.002 0.000 0.193 49 E C 2.029 178.627 176.600 -0.004 0.000 0.989 49 E CA 1.373 57.768 56.400 -0.009 0.000 0.800 49 E CB -0.172 29.524 29.700 -0.007 0.000 0.746 49 E HN 0.750 nan 8.360 nan 0.000 0.452 50 E N 0.464 120.665 120.200 0.002 0.000 2.072 50 E HA -0.159 4.192 4.350 0.002 0.000 0.191 50 E C 2.141 178.750 176.600 0.016 0.000 0.985 50 E CA 0.778 57.178 56.400 0.001 0.000 0.801 50 E CB -0.032 29.671 29.700 0.005 0.000 0.750 50 E HN 0.265 nan 8.360 nan 0.000 0.452 51 I N 1.026 121.630 120.570 0.057 0.000 2.252 51 I HA -0.233 3.938 4.170 0.002 0.000 0.245 51 I C 2.541 178.749 176.117 0.152 0.000 1.102 51 I CA 0.839 62.232 61.300 0.156 0.000 1.385 51 I CB -0.276 37.811 38.000 0.146 0.000 1.064 51 I HN 0.075 nan 8.210 nan 0.000 0.414 52 A N 0.836 123.691 122.820 0.059 0.000 1.940 52 A HA -0.230 4.091 4.320 0.002 0.000 0.219 52 A C 2.043 179.637 177.584 0.016 0.000 1.176 52 A CA 2.023 54.078 52.037 0.029 0.000 0.631 52 A CB -0.656 18.330 19.000 -0.022 0.000 0.814 52 A HN 0.392 nan 8.150 nan 0.000 0.446 53 N N -0.441 118.254 118.700 -0.008 0.000 2.188 53 N HA -0.111 4.630 4.740 0.002 0.000 0.184 53 N C 1.672 177.136 175.510 -0.076 0.000 1.018 53 N CA 1.559 54.589 53.050 -0.034 0.000 0.858 53 N CB -0.264 38.202 38.487 -0.036 0.000 0.989 53 N HN 0.684 nan 8.380 nan 0.000 0.426 54 K N -0.773 119.548 120.400 -0.131 0.000 2.062 54 K HA -0.059 4.262 4.320 0.002 0.000 0.205 54 K C 0.889 177.231 176.600 -0.430 0.000 1.051 54 K CA 1.096 57.183 56.287 -0.333 0.000 0.941 54 K CB 0.024 32.221 32.500 -0.505 0.000 0.719 54 K HN 0.174 nan 8.250 nan 0.000 0.440 55 Y N -1.083 119.209 120.300 -0.015 0.000 2.462 55 Y HA 0.273 4.825 4.550 0.002 0.000 0.253 55 Y C 1.217 177.107 175.900 -0.017 0.000 1.095 55 Y CA 0.277 58.369 58.100 -0.014 0.000 1.283 55 Y CB 1.178 39.630 38.460 -0.013 0.000 1.138 55 Y HN 0.301 nan 8.280 nan 0.000 0.522 56 G N 1.036 109.891 108.800 0.091 0.000 2.143 56 G HA2 -0.251 3.710 3.960 0.002 0.000 0.248 56 G HA3 -0.251 3.710 3.960 0.002 0.000 0.248 56 G C 0.116 175.039 174.900 0.039 0.000 0.991 56 G CA 0.228 45.356 45.100 0.046 0.000 0.689 56 G HN 0.415 nan 8.290 nan 0.000 0.522 57 V N -2.856 117.089 119.914 0.052 0.000 2.973 57 V HA 0.772 4.893 4.120 0.002 0.000 0.314 57 V C 0.867 176.937 176.094 -0.041 0.000 1.066 57 V CA -1.000 61.305 62.300 0.008 0.000 1.021 57 V CB 1.634 33.459 31.823 0.003 0.000 1.076 57 V HN 0.415 nan 8.190 nan 0.000 0.462 58 K N 1.835 122.191 120.400 -0.072 0.000 2.402 58 K HA 0.565 4.886 4.320 0.002 0.000 0.285 58 K C -0.240 176.208 176.600 -0.254 0.000 1.054 58 K CA 0.411 56.603 56.287 -0.159 0.000 1.001 58 K CB 0.128 32.564 32.500 -0.106 0.000 0.946 58 K HN 1.173 nan 8.250 nan 0.000 0.473 59 A N 5.106 127.704 122.820 -0.369 0.000 2.449 59 A HA 0.506 4.827 4.320 0.002 0.000 0.302 59 A C -1.580 175.708 177.584 -0.493 0.000 1.048 59 A CA -0.853 50.983 52.037 -0.335 0.000 0.708 59 A CB 0.980 19.900 19.000 -0.133 0.000 1.274 59 A HN 0.813 nan 8.150 nan 0.000 0.410 60 H N 0.499 119.549 119.070 -0.033 0.000 2.717 60 H HA 0.608 5.166 4.556 0.004 0.000 0.366 60 H C -0.004 175.292 175.328 -0.054 0.000 1.132 60 H CA -0.328 55.693 56.048 -0.045 0.000 1.180 60 H CB 2.187 31.911 29.762 -0.062 0.000 1.678 60 H HN 0.919 nan 8.280 nan 0.000 0.537 61 G N 1.051 109.894 108.800 0.072 0.000 2.416 61 G HA2 0.521 4.482 3.960 0.002 0.000 0.324 61 G HA3 0.521 4.482 3.960 0.002 0.000 0.324 61 G C -0.425 174.468 174.900 -0.012 0.000 1.194 61 G CA -0.581 44.526 45.100 0.013 0.000 0.922 61 G HN 0.483 nan 8.290 nan 0.000 0.467 62 V N -0.121 119.764 119.914 -0.048 0.000 2.789 62 V HA 0.682 4.804 4.120 0.002 0.000 0.311 62 V C -0.322 175.732 176.094 -0.066 0.000 1.073 62 V CA -1.310 60.946 62.300 -0.074 0.000 0.921 62 V CB 1.872 33.613 31.823 -0.137 0.000 1.009 62 V HN 0.807 nan 8.190 nan 0.000 0.426 63 E N 3.546 123.715 120.200 -0.053 0.000 2.344 63 E HA 0.492 4.843 4.350 0.002 0.000 0.270 63 E C -0.725 175.846 176.600 -0.049 0.000 1.021 63 E CA -0.309 56.067 56.400 -0.040 0.000 0.887 63 E CB 0.891 30.576 29.700 -0.025 0.000 0.997 63 E HN 0.827 nan 8.360 nan 0.000 0.429 64 M N 5.325 124.902 119.600 -0.039 0.000 2.182 64 M HA 0.231 4.713 4.480 0.002 0.000 0.266 64 M C -1.722 174.573 176.300 -0.009 0.000 0.989 64 M CA -0.622 54.660 55.300 -0.030 0.000 1.003 64 M CB 1.378 33.943 32.600 -0.058 0.000 1.812 64 M HN 0.352 nan 8.290 nan 0.000 0.472 65 N N 4.711 123.414 118.700 0.005 0.000 2.469 65 N HA 0.242 4.983 4.740 0.002 0.000 0.253 65 N C 0.055 175.577 175.510 0.019 0.000 0.970 65 N CA -0.260 52.795 53.050 0.009 0.000 0.940 65 N CB 1.290 39.782 38.487 0.008 0.000 1.128 65 N HN 0.771 nan 8.380 nan 0.000 0.503 66 L N 3.887 125.120 121.223 0.017 0.000 2.456 66 L HA 0.055 4.397 4.340 0.002 0.000 0.224 66 L C 2.036 178.919 176.870 0.023 0.000 1.148 66 L CA 0.788 55.643 54.840 0.024 0.000 0.825 66 L CB -0.180 41.887 42.059 0.013 0.000 0.937 66 L HN 0.638 nan 8.230 nan 0.000 0.450 67 L N -1.994 119.239 121.223 0.017 0.000 2.217 67 L HA -0.039 4.303 4.340 0.002 0.000 0.211 67 L C 1.070 177.955 176.870 0.025 0.000 1.107 67 L CA 0.464 55.313 54.840 0.016 0.000 0.783 67 L CB -0.052 42.014 42.059 0.011 0.000 0.919 67 L HN 0.208 nan 8.230 nan 0.000 0.442 68 S N -0.648 115.070 115.700 0.030 0.000 2.474 68 S HA 0.093 4.564 4.470 0.002 0.000 0.321 68 S C 0.837 175.464 174.600 0.046 0.000 1.080 68 S CA -0.677 57.543 58.200 0.034 0.000 1.106 68 S CB 1.437 64.654 63.200 0.028 0.000 0.984 68 S HN 0.237 nan 8.310 nan 0.000 0.464 69 E N 3.218 123.447 120.200 0.049 0.000 2.118 69 E HA -0.215 4.136 4.350 0.002 0.000 0.195 69 E C 1.070 177.704 176.600 0.056 0.000 0.992 69 E CA 1.691 58.125 56.400 0.057 0.000 0.804 69 E CB 0.080 29.813 29.700 0.055 0.000 0.741 69 E HN 0.831 nan 8.360 nan 0.000 0.458 70 E N 0.063 120.290 120.200 0.046 0.000 2.051 70 E HA -0.156 4.196 4.350 0.002 0.000 0.192 70 E C 2.061 178.690 176.600 0.048 0.000 0.991 70 E CA 1.226 57.652 56.400 0.043 0.000 0.799 70 E CB -0.305 29.415 29.700 0.033 0.000 0.748 70 E HN 0.050 nan 8.360 nan 0.000 0.449 71 S N -0.035 115.691 115.700 0.042 0.000 2.359 71 S HA -0.182 4.289 4.470 0.002 0.000 0.224 71 S C 1.934 176.569 174.600 0.058 0.000 1.035 71 S CA 1.209 59.431 58.200 0.037 0.000 1.018 71 S CB -0.322 62.894 63.200 0.027 0.000 0.876 71 S HN 0.196 nan 8.310 nan 0.000 0.448 72 I N 1.891 122.514 120.570 0.088 0.000 2.127 72 I HA -0.231 3.941 4.170 0.002 0.000 0.241 72 I C 2.344 178.606 176.117 0.242 0.000 1.075 72 I CA 1.324 62.724 61.300 0.167 0.000 1.334 72 I CB -0.604 37.496 38.000 0.167 0.000 1.040 72 I HN 0.317 nan 8.210 nan 0.000 0.405 73 N N 1.141 119.938 118.700 0.161 0.000 2.069 73 N HA -0.195 4.547 4.740 0.002 0.000 0.191 73 N C 1.781 177.382 175.510 0.152 0.000 1.031 73 N CA 1.411 54.555 53.050 0.155 0.000 0.852 73 N CB -0.322 38.217 38.487 0.087 0.000 1.018 73 N HN 0.370 nan 8.380 nan 0.000 0.423 74 K N 0.653 121.109 120.400 0.094 0.000 2.057 74 K HA -0.005 4.317 4.320 0.002 0.000 0.207 74 K C 2.081 178.703 176.600 0.036 0.000 1.049 74 K CA 1.182 57.504 56.287 0.058 0.000 0.931 74 K CB -0.153 32.366 32.500 0.032 0.000 0.714 74 K HN 0.143 nan 8.250 nan 0.000 0.440 75 A N 0.790 123.618 122.820 0.013 0.000 1.883 75 A HA -0.165 4.157 4.320 0.002 0.000 0.217 75 A C 1.949 179.420 177.584 -0.189 0.000 1.186 75 A CA 1.407 53.378 52.037 -0.110 0.000 0.624 75 A CB -0.751 18.145 19.000 -0.173 0.000 0.822 75 A HN 0.213 nan 8.150 nan 0.000 0.444 76 F N -0.192 119.747 119.950 -0.019 0.000 2.234 76 F HA -0.076 4.452 4.527 0.001 0.000 0.299 76 F C 2.312 178.158 175.800 0.076 0.000 1.087 76 F CA 1.539 59.534 58.000 -0.008 0.000 1.340 76 F CB -0.244 38.811 39.000 0.092 0.000 1.031 76 F HN 0.398 nan 8.300 nan 0.000 0.500 77 E N 0.491 120.827 120.200 0.227 0.000 2.058 77 E HA -0.303 4.049 4.350 0.002 0.000 0.194 77 E C 2.207 178.856 176.600 0.081 0.000 0.997 77 E CA 1.649 58.147 56.400 0.162 0.000 0.801 77 E CB -0.171 29.590 29.700 0.102 0.000 0.746 77 E HN 0.545 nan 8.360 nan 0.000 0.450 78 E N 0.281 120.482 120.200 0.002 0.000 2.051 78 E HA -0.202 4.149 4.350 0.002 0.000 0.192 78 E C 2.219 178.743 176.600 -0.127 0.000 0.991 78 E CA 1.331 57.695 56.400 -0.061 0.000 0.799 78 E CB -0.156 29.494 29.700 -0.084 0.000 0.748 78 E HN 0.335 nan 8.360 nan 0.000 0.449 79 I N 0.195 120.635 120.570 -0.217 0.000 2.151 79 I HA -0.311 3.861 4.170 0.002 0.000 0.243 79 I C 1.859 177.805 176.117 -0.285 0.000 1.080 79 I CA 1.374 62.461 61.300 -0.355 0.000 1.339 79 I CB -0.294 37.348 38.000 -0.597 0.000 1.039 79 I HN 0.242 nan 8.210 nan 0.000 0.409 80 Y N 0.470 120.766 120.300 -0.006 0.000 2.583 80 Y HA -0.042 4.509 4.550 0.001 0.000 0.293 80 Y C 1.951 177.841 175.900 -0.016 0.000 1.157 80 Y CA 0.479 58.587 58.100 0.014 0.000 1.315 80 Y CB -0.610 37.885 38.460 0.058 0.000 1.021 80 Y HN 0.238 nan 8.280 nan 0.000 0.536 81 N N -0.710 118.029 118.700 0.065 0.000 2.353 81 N HA 0.091 4.832 4.740 0.002 0.000 0.185 81 N C 1.269 176.747 175.510 -0.054 0.000 1.098 81 N CA 0.575 53.633 53.050 0.013 0.000 0.872 81 N CB 0.297 38.785 38.487 0.001 0.000 0.970 81 N HN 0.381 nan 8.380 nan 0.000 0.467 82 L N -0.529 120.615 121.223 -0.131 0.000 2.577 82 L HA 0.223 4.565 4.340 0.002 0.000 0.225 82 L C 0.461 177.230 176.870 -0.169 0.000 1.053 82 L CA 0.105 54.786 54.840 -0.264 0.000 0.866 82 L CB 0.402 42.084 42.059 -0.628 0.000 1.132 82 L HN -0.113 nan 8.230 nan 0.000 0.486 83 V N -5.258 114.599 119.914 -0.095 0.000 3.001 83 V HA 0.443 4.564 4.120 0.002 0.000 0.314 83 V C 0.245 176.394 176.094 0.091 0.000 1.099 83 V CA -0.804 61.500 62.300 0.008 0.000 0.989 83 V CB 1.825 33.651 31.823 0.006 0.000 1.040 83 V HN -0.073 nan 8.190 nan 0.000 0.434 84 D N 1.736 122.194 120.400 0.098 0.000 2.149 84 D HA 0.263 4.904 4.640 0.002 0.000 0.198 84 D C 0.886 177.313 176.300 0.211 0.000 0.990 84 D CA 2.441 56.513 54.000 0.121 0.000 0.839 84 D CB 0.091 40.938 40.800 0.078 0.000 0.948 84 D HN 1.203 nan 8.370 nan 0.000 0.460 85 G N -1.246 107.687 108.800 0.222 0.000 2.315 85 G HA2 0.379 4.341 3.960 0.002 0.000 0.294 85 G HA3 0.379 4.341 3.960 0.002 0.000 0.294 85 G C -1.678 173.344 174.900 0.204 0.000 1.300 85 G CA -0.919 44.390 45.100 0.349 0.000 0.843 85 G HN 0.020 nan 8.290 nan 0.000 0.527 86 I N 1.121 121.830 120.570 0.232 0.000 2.354 86 I HA 0.326 4.498 4.170 0.002 0.000 0.292 86 I C 0.128 176.349 176.117 0.174 0.000 0.989 86 I CA -0.727 60.667 61.300 0.158 0.000 1.188 86 I CB 1.958 40.051 38.000 0.155 0.000 1.342 86 I HN 0.528 nan 8.210 nan 0.000 0.457 87 D N 5.842 126.348 120.400 0.177 0.000 2.338 87 D HA 0.254 4.896 4.640 0.002 0.000 0.208 87 D C 0.340 176.813 176.300 0.287 0.000 0.997 87 D CA 1.061 55.227 54.000 0.277 0.000 0.880 87 D CB 1.213 42.188 40.800 0.293 0.000 0.980 87 D HN 0.289 nan 8.370 nan 0.000 0.509 88 I N 1.493 122.177 120.570 0.191 0.000 2.499 88 I HA 0.212 4.384 4.170 0.002 0.000 0.288 88 I C -1.362 174.804 176.117 0.082 0.000 1.048 88 I CA -0.905 60.471 61.300 0.126 0.000 1.062 88 I CB 2.866 40.949 38.000 0.138 0.000 1.238 88 I HN -0.202 nan 8.210 nan 0.000 0.426 89 L N 8.361 129.618 121.223 0.056 0.000 2.356 89 L HA 0.649 4.990 4.340 0.002 0.000 0.277 89 L C -1.185 175.710 176.870 0.042 0.000 0.996 89 L CA -0.439 54.438 54.840 0.060 0.000 0.822 89 L CB 1.831 43.939 42.059 0.082 0.000 1.256 89 L HN 0.301 nan 8.230 nan 0.000 0.413 90 V N 5.151 125.087 119.914 0.036 0.000 2.326 90 V HA 0.411 4.532 4.120 0.002 0.000 0.281 90 V C -0.112 175.998 176.094 0.027 0.000 1.015 90 V CA -0.697 61.618 62.300 0.026 0.000 0.823 90 V CB 0.998 32.831 31.823 0.017 0.000 1.009 90 V HN 0.716 nan 8.190 nan 0.000 0.436 91 N N 3.963 122.680 118.700 0.030 0.000 2.671 91 N HA 0.043 4.784 4.740 0.002 0.000 0.274 91 N C 0.878 176.387 175.510 -0.001 0.000 1.188 91 N CA 0.171 53.229 53.050 0.014 0.000 1.065 91 N CB 0.528 39.019 38.487 0.006 0.000 1.415 91 N HN 0.754 nan 8.380 nan 0.000 0.511 92 N N 1.225 119.927 118.700 0.003 0.000 2.432 92 N HA 0.029 4.771 4.740 0.002 0.000 0.174 92 N C 0.244 175.757 175.510 0.005 0.000 1.037 92 N CA -0.127 52.926 53.050 0.005 0.000 0.892 92 N CB 0.248 38.740 38.487 0.009 0.000 1.049 92 N HN 0.359 nan 8.380 nan 0.000 0.442 93 A N -0.208 122.612 122.820 0.000 0.000 2.546 93 A HA 0.507 4.829 4.320 0.002 0.000 0.243 93 A C 0.540 178.125 177.584 0.002 0.000 1.063 93 A CA 0.696 52.734 52.037 0.002 0.000 0.757 93 A CB -0.553 18.447 19.000 -0.002 0.000 0.991 93 A HN 0.465 nan 8.150 nan 0.000 0.503 94 G N 0.651 109.464 108.800 0.022 0.000 2.579 94 G HA2 0.588 4.550 3.960 0.002 0.000 0.292 94 G HA3 0.588 4.550 3.960 0.002 0.000 0.292 94 G C -0.920 174.023 174.900 0.071 0.000 1.484 94 G CA -0.102 45.028 45.100 0.049 0.000 0.813 94 G HN 1.569 nan 8.290 nan 0.000 0.515 95 I N -1.593 119.033 120.570 0.094 0.000 2.934 95 I HA 0.932 5.103 4.170 0.002 0.000 0.306 95 I C -0.110 176.064 176.117 0.096 0.000 1.110 95 I CA -1.076 60.259 61.300 0.059 0.000 1.019 95 I CB 2.635 40.647 38.000 0.020 0.000 1.227 95 I HN 0.652 nan 8.210 nan 0.000 0.434 96 T N 0.679 115.216 114.554 -0.028 0.000 2.885 96 T HA 0.643 4.995 4.350 0.002 0.000 0.285 96 T C -0.236 174.441 174.700 -0.038 0.000 1.019 96 T CA -0.909 61.139 62.100 -0.087 0.000 1.010 96 T CB 1.832 70.514 68.868 -0.309 0.000 1.022 96 T HN 0.685 nan 8.240 nan 0.000 0.466 97 R N 2.424 122.920 120.500 -0.006 0.000 2.629 97 R HA 0.268 4.609 4.340 0.002 0.000 0.275 97 R C -1.451 174.862 176.300 0.022 0.000 1.719 97 R CA -0.611 55.492 56.100 0.006 0.000 1.472 97 R CB 0.656 30.969 30.300 0.021 0.000 1.237 97 R HN 0.703 nan 8.270 nan 0.000 0.589 98 D N 2.770 123.170 120.400 -0.000 0.000 2.371 98 D HA 0.191 4.832 4.640 0.002 0.000 0.256 98 D C 0.149 176.472 176.300 0.037 0.000 1.193 98 D CA 0.653 54.664 54.000 0.017 0.000 0.881 98 D CB 0.984 41.776 40.800 -0.012 0.000 1.143 98 D HN -0.039 nan 8.370 nan 0.000 0.473 99 K N 1.868 122.308 120.400 0.066 0.000 2.542 99 K HA 0.307 4.628 4.320 0.002 0.000 0.259 99 K C -0.276 176.381 176.600 0.095 0.000 0.932 99 K CA -0.737 55.587 56.287 0.062 0.000 0.820 99 K CB 2.006 34.534 32.500 0.046 0.000 1.345 99 K HN 0.274 nan 8.250 nan 0.000 0.432 100 L N 2.622 123.897 121.223 0.086 0.000 2.559 100 L HA -0.023 4.319 4.340 0.002 0.000 0.282 100 L C 1.767 178.726 176.870 0.149 0.000 1.232 100 L CA 0.081 54.993 54.840 0.121 0.000 0.885 100 L CB -0.044 42.071 42.059 0.093 0.000 1.131 100 L HN 0.638 nan 8.230 nan 0.000 0.498 101 F N 2.815 122.798 119.950 0.054 0.000 2.087 101 F HA -0.267 4.261 4.527 0.003 0.000 0.299 101 F C 1.922 177.736 175.800 0.023 0.000 1.100 101 F CA 1.718 59.747 58.000 0.047 0.000 1.226 101 F CB -0.022 39.000 39.000 0.037 0.000 0.983 101 F HN 0.398 nan 8.300 nan 0.000 0.479 102 L N -0.163 121.142 121.223 0.137 0.000 2.456 102 L HA -0.103 4.239 4.340 0.002 0.000 0.224 102 L C 1.485 178.331 176.870 -0.041 0.000 1.148 102 L CA 0.552 55.412 54.840 0.034 0.000 0.825 102 L CB -0.371 41.745 42.059 0.095 0.000 0.937 102 L HN 0.051 nan 8.230 nan 0.000 0.450 103 R N -0.820 119.659 120.500 -0.034 0.000 2.472 103 R HA 0.260 4.602 4.340 0.002 0.000 0.279 103 R C 0.177 176.442 176.300 -0.059 0.000 0.953 103 R CA -0.071 56.008 56.100 -0.035 0.000 1.088 103 R CB 0.028 30.328 30.300 0.000 0.000 1.197 103 R HN 0.248 nan 8.270 nan 0.000 0.536 104 M N 2.210 121.736 119.600 -0.124 0.000 2.146 104 M HA 0.119 4.600 4.480 0.002 0.000 0.357 104 M C 0.204 176.434 176.300 -0.116 0.000 1.261 104 M CA -0.083 55.155 55.300 -0.104 0.000 1.106 104 M CB 0.973 33.494 32.600 -0.132 0.000 1.612 104 M HN 0.079 nan 8.290 nan 0.000 0.470 105 S N 4.069 119.745 115.700 -0.040 0.000 2.617 105 S HA 0.166 4.638 4.470 0.002 0.000 0.269 105 S C 0.780 175.386 174.600 0.010 0.000 1.292 105 S CA -0.906 57.276 58.200 -0.029 0.000 1.010 105 S CB 1.174 64.371 63.200 -0.005 0.000 0.944 105 S HN 0.872 nan 8.310 nan 0.000 0.536 106 L N 1.357 122.580 121.223 -0.001 0.000 2.079 106 L HA -0.007 4.334 4.340 0.002 0.000 0.210 106 L C 2.098 179.043 176.870 0.125 0.000 1.081 106 L CA 1.673 56.543 54.840 0.050 0.000 0.752 106 L CB -1.154 40.914 42.059 0.015 0.000 0.896 106 L HN 0.863 nan 8.230 nan 0.000 0.433 107 L N -0.786 120.482 121.223 0.076 0.000 2.056 107 L HA -0.159 4.182 4.340 0.002 0.000 0.207 107 L C 2.087 179.005 176.870 0.081 0.000 1.078 107 L CA 1.681 56.563 54.840 0.071 0.000 0.749 107 L CB -0.893 41.189 42.059 0.039 0.000 0.901 107 L HN 0.286 nan 8.230 nan 0.000 0.433 108 D N -0.910 119.540 120.400 0.083 0.000 2.133 108 D HA -0.295 4.346 4.640 0.002 0.000 0.195 108 D C 1.809 178.190 176.300 0.136 0.000 0.997 108 D CA 1.607 55.659 54.000 0.087 0.000 0.840 108 D CB -0.403 40.445 40.800 0.080 0.000 0.947 108 D HN 0.612 nan 8.370 nan 0.000 0.452 109 W N 1.807 123.099 121.300 -0.012 0.000 2.413 109 W HA -0.090 4.572 4.660 0.003 0.000 0.315 109 W C 1.895 178.419 176.519 0.007 0.000 1.186 109 W CA 0.980 58.327 57.345 0.002 0.000 1.326 109 W CB -0.136 29.317 29.460 -0.013 0.000 1.153 109 W HN -0.025 nan 8.180 nan 0.000 0.489 110 E N 0.306 120.620 120.200 0.191 0.000 2.106 110 E HA -0.248 4.104 4.350 0.002 0.000 0.192 110 E C 2.037 178.615 176.600 -0.037 0.000 0.984 110 E CA 1.265 57.711 56.400 0.078 0.000 0.806 110 E CB -0.401 29.392 29.700 0.155 0.000 0.750 110 E HN 0.393 nan 8.360 nan 0.000 0.458 111 E N 0.616 120.808 120.200 -0.013 0.000 2.077 111 E HA -0.175 4.176 4.350 0.002 0.000 0.193 111 E C 2.137 178.696 176.600 -0.067 0.000 0.989 111 E CA 1.003 57.388 56.400 -0.026 0.000 0.800 111 E CB 0.215 29.914 29.700 -0.003 0.000 0.746 111 E HN 0.046 nan 8.360 nan 0.000 0.452 112 V N 0.937 120.788 119.914 -0.106 0.000 2.295 112 V HA -0.263 3.858 4.120 0.002 0.000 0.246 112 V C 2.374 178.342 176.094 -0.209 0.000 1.049 112 V CA 1.266 63.488 62.300 -0.131 0.000 1.024 112 V CB -0.397 31.349 31.823 -0.129 0.000 0.648 112 V HN 0.248 nan 8.190 nan 0.000 0.447 113 L N -0.039 120.985 121.223 -0.333 0.000 2.046 113 L HA -0.185 4.156 4.340 0.002 0.000 0.208 113 L C 2.405 179.172 176.870 -0.171 0.000 1.077 113 L CA 2.041 56.694 54.840 -0.310 0.000 0.747 113 L CB -0.830 41.001 42.059 -0.381 0.000 0.896 113 L HN 0.286 nan 8.230 nan 0.000 0.432 114 K N -0.890 119.440 120.400 -0.116 0.000 2.097 114 K HA -0.115 4.206 4.320 0.002 0.000 0.205 114 K C 1.931 178.502 176.600 -0.048 0.000 1.050 114 K CA 1.167 57.418 56.287 -0.059 0.000 0.938 114 K CB 0.051 32.536 32.500 -0.026 0.000 0.718 114 K HN 0.106 nan 8.250 nan 0.000 0.442 115 V N 1.563 121.444 119.914 -0.055 0.000 2.273 115 V HA -0.186 3.936 4.120 0.002 0.000 0.242 115 V C 1.711 177.766 176.094 -0.066 0.000 1.035 115 V CA 1.857 64.133 62.300 -0.041 0.000 1.013 115 V CB -0.574 31.233 31.823 -0.027 0.000 0.652 115 V HN 0.366 nan 8.190 nan 0.000 0.452 116 N N -0.110 118.531 118.700 -0.098 0.000 2.270 116 N HA 0.020 4.761 4.740 0.002 0.000 0.181 116 N C 1.627 177.025 175.510 -0.187 0.000 1.016 116 N CA 1.149 54.118 53.050 -0.134 0.000 0.870 116 N CB -0.109 38.281 38.487 -0.161 0.000 0.979 116 N HN 0.385 nan 8.380 nan 0.000 0.431 117 L N -0.667 120.445 121.223 -0.184 0.000 2.356 117 L HA 0.106 4.448 4.340 0.002 0.000 0.193 117 L C 1.916 178.703 176.870 -0.138 0.000 1.087 117 L CA 0.737 55.449 54.840 -0.213 0.000 0.817 117 L CB -0.667 41.276 42.059 -0.194 0.000 1.035 117 L HN 0.006 nan 8.230 nan 0.000 0.482 118 T N 0.053 114.566 114.554 -0.068 0.000 2.821 118 T HA -0.093 4.259 4.350 0.002 0.000 0.267 118 T C 1.804 176.569 174.700 0.107 0.000 1.046 118 T CA 1.311 63.435 62.100 0.040 0.000 1.139 118 T CB -0.500 68.378 68.868 0.017 0.000 0.871 118 T HN 0.505 nan 8.240 nan 0.000 0.454 119 G N 1.441 110.257 108.800 0.027 0.000 2.446 119 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 119 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 119 G C 1.722 176.630 174.900 0.014 0.000 1.168 119 G CA 1.507 46.624 45.100 0.029 0.000 0.771 119 G HN 0.449 nan 8.290 nan 0.000 0.551 120 T N 0.971 115.491 114.554 -0.057 0.000 2.684 120 T HA -0.180 4.172 4.350 0.002 0.000 0.267 120 T C 1.915 176.576 174.700 -0.065 0.000 1.036 120 T CA 1.329 63.353 62.100 -0.128 0.000 1.148 120 T CB -0.346 68.322 68.868 -0.334 0.000 0.863 120 T HN 0.268 nan 8.240 nan 0.000 0.436 121 F N 1.945 121.789 119.950 -0.177 0.000 2.043 121 F HA -0.121 4.408 4.527 0.003 0.000 0.297 121 F C 1.950 177.782 175.800 0.053 0.000 1.121 121 F CA 1.344 59.359 58.000 0.026 0.000 1.199 121 F CB -0.683 38.334 39.000 0.029 0.000 0.968 121 F HN 0.052 nan 8.300 nan 0.000 0.478 122 L N -0.528 120.599 121.223 -0.160 0.000 2.056 122 L HA -0.201 4.140 4.340 0.002 0.000 0.207 122 L C 2.416 179.150 176.870 -0.226 0.000 1.078 122 L CA 1.004 55.669 54.840 -0.292 0.000 0.749 122 L CB -0.882 41.152 42.059 -0.041 0.000 0.901 122 L HN 0.067 nan 8.230 nan 0.000 0.433 123 V N -0.422 119.462 119.914 -0.051 0.000 2.332 123 V HA -0.301 3.820 4.120 0.002 0.000 0.248 123 V C 2.559 178.630 176.094 -0.038 0.000 1.055 123 V CA 2.424 64.767 62.300 0.072 0.000 1.038 123 V CB -0.787 31.141 31.823 0.174 0.000 0.651 123 V HN 0.495 nan 8.190 nan 0.000 0.450 124 T N -0.879 113.657 114.554 -0.030 0.000 2.737 124 T HA -0.237 4.115 4.350 0.002 0.000 0.265 124 T C 1.932 176.554 174.700 -0.130 0.000 1.038 124 T CA 1.487 63.590 62.100 0.004 0.000 1.144 124 T CB -0.273 68.711 68.868 0.194 0.000 0.866 124 T HN 0.499 nan 8.240 nan 0.000 0.434 125 Q N 0.824 120.456 119.800 -0.279 0.000 2.152 125 Q HA -0.137 4.205 4.340 0.002 0.000 0.206 125 Q C 1.920 177.731 176.000 -0.316 0.000 0.985 125 Q CA 1.467 57.071 55.803 -0.332 0.000 0.863 125 Q CB -0.296 28.132 28.738 -0.516 0.000 0.904 125 Q HN 0.559 nan 8.270 nan 0.000 0.422 126 N N -0.741 117.675 118.700 -0.474 0.000 2.515 126 N HA -0.018 4.723 4.740 0.002 0.000 0.185 126 N C 0.807 176.056 175.510 -0.435 0.000 1.109 126 N CA 0.441 53.070 53.050 -0.701 0.000 0.903 126 N CB 0.395 37.897 38.487 -1.641 0.000 0.969 126 N HN -0.030 nan 8.380 nan 0.000 0.450 127 S N -0.514 115.081 115.700 -0.176 0.000 2.539 127 S HA 0.255 4.727 4.470 0.002 0.000 0.221 127 S C 1.361 176.020 174.600 0.100 0.000 0.987 127 S CA -0.191 58.074 58.200 0.108 0.000 0.929 127 S CB 0.508 63.805 63.200 0.162 0.000 0.832 127 S HN 0.228 nan 8.310 nan 0.000 0.492 128 L N 1.005 122.236 121.223 0.013 0.000 2.375 128 L HA 0.182 4.524 4.340 0.002 0.000 0.215 128 L C 2.551 179.429 176.870 0.014 0.000 1.108 128 L CA 0.393 55.236 54.840 0.004 0.000 0.830 128 L CB -0.243 41.792 42.059 -0.041 0.000 0.959 128 L HN 0.232 nan 8.230 nan 0.000 0.457 129 R N 1.094 121.595 120.500 0.002 0.000 2.115 129 R HA -0.284 4.058 4.340 0.002 0.000 0.239 129 R C 2.305 178.613 176.300 0.013 0.000 1.133 129 R CA 2.273 58.357 56.100 -0.027 0.000 0.935 129 R CB -0.163 30.076 30.300 -0.102 0.000 0.853 129 R HN 0.180 nan 8.270 nan 0.000 0.433 130 K N -0.060 120.376 120.400 0.061 0.000 2.097 130 K HA -0.126 4.195 4.320 0.002 0.000 0.205 130 K C 2.247 178.903 176.600 0.094 0.000 1.050 130 K CA 1.667 58.003 56.287 0.082 0.000 0.938 130 K CB -0.019 32.558 32.500 0.129 0.000 0.718 130 K HN 0.226 nan 8.250 nan 0.000 0.442 131 M N 0.352 120.013 119.600 0.101 0.000 2.086 131 M HA -0.170 4.311 4.480 0.002 0.000 0.261 131 M C 2.125 178.466 176.300 0.069 0.000 1.067 131 M CA 1.615 56.978 55.300 0.106 0.000 1.116 131 M CB -0.314 32.325 32.600 0.064 0.000 1.348 131 M HN 0.133 nan 8.290 nan 0.000 0.407 132 I N -0.033 120.556 120.570 0.032 0.000 2.252 132 I HA -0.282 3.890 4.170 0.002 0.000 0.245 132 I C 2.600 178.731 176.117 0.023 0.000 1.102 132 I CA 1.257 62.565 61.300 0.013 0.000 1.385 132 I CB -0.433 37.562 38.000 -0.009 0.000 1.064 132 I HN 0.293 nan 8.210 nan 0.000 0.414 133 K N 1.149 121.565 120.400 0.026 0.000 2.026 133 K HA -0.248 4.074 4.320 0.002 0.000 0.208 133 K C 2.109 178.733 176.600 0.041 0.000 1.048 133 K CA 1.831 58.133 56.287 0.024 0.000 0.929 133 K CB -0.078 32.432 32.500 0.017 0.000 0.713 133 K HN 0.465 nan 8.250 nan 0.000 0.439 134 Q N 0.164 120.003 119.800 0.066 0.000 2.425 134 Q HA 0.008 4.350 4.340 0.002 0.000 0.204 134 Q C -0.351 175.718 176.000 0.116 0.000 0.933 134 Q CA 0.143 55.996 55.803 0.084 0.000 0.939 134 Q CB 0.231 29.027 28.738 0.097 0.000 1.044 134 Q HN 0.170 nan 8.270 nan 0.000 0.513 135 R N -0.809 119.754 120.500 0.105 0.000 3.422 135 R HA -0.197 4.144 4.340 0.002 0.000 0.267 135 R C -1.585 174.830 176.300 0.192 0.000 1.074 135 R CA 1.022 57.184 56.100 0.103 0.000 0.718 135 R CB -2.072 28.275 30.300 0.077 0.000 1.157 135 R HN 0.615 nan 8.270 nan 0.000 0.440 136 W N -0.738 120.560 121.300 -0.003 0.000 3.624 136 W HA 0.546 5.207 4.660 0.002 0.000 0.312 136 W C -0.684 175.833 176.519 -0.003 0.000 1.203 136 W CA 0.134 57.477 57.345 -0.004 0.000 1.225 136 W CB 1.905 31.364 29.460 -0.002 0.000 1.321 136 W HN 0.232 nan 8.180 nan 0.000 0.506 137 G N 4.085 112.601 108.800 -0.474 0.000 2.556 137 G HA2 0.609 4.570 3.960 0.002 0.000 0.294 137 G HA3 0.609 4.570 3.960 0.002 0.000 0.294 137 G C -2.159 172.346 174.900 -0.659 0.000 1.516 137 G CA -1.170 43.703 45.100 -0.380 0.000 0.824 137 G HN 0.263 nan 8.290 nan 0.000 0.535 138 R N 0.548 120.785 120.500 -0.438 0.000 2.532 138 R HA 0.525 4.867 4.340 0.002 0.000 0.297 138 R C -1.019 175.197 176.300 -0.140 0.000 0.984 138 R CA -0.723 55.178 56.100 -0.333 0.000 0.884 138 R CB 1.921 32.023 30.300 -0.330 0.000 1.182 138 R HN 0.504 nan 8.270 nan 0.000 0.442 139 I N 2.661 123.163 120.570 -0.113 0.000 2.389 139 I HA 0.361 4.532 4.170 0.002 0.000 0.288 139 I C -0.318 175.784 176.117 -0.025 0.000 0.999 139 I CA -1.041 60.238 61.300 -0.035 0.000 1.129 139 I CB 2.168 40.162 38.000 -0.010 0.000 1.288 139 I HN 0.083 nan 8.210 nan 0.000 0.444 140 V N 6.045 125.959 119.914 0.000 0.000 2.378 140 V HA 0.374 4.495 4.120 0.002 0.000 0.288 140 V C -0.323 175.788 176.094 0.030 0.000 1.016 140 V CA -0.806 61.496 62.300 0.004 0.000 0.840 140 V CB 1.517 33.335 31.823 -0.008 0.000 0.994 140 V HN 0.620 nan 8.190 nan 0.000 0.431 141 N N 4.876 123.601 118.700 0.043 0.000 2.426 141 N HA 0.438 5.180 4.740 0.002 0.000 0.275 141 N C -0.646 174.874 175.510 0.015 0.000 1.019 141 N CA -0.563 52.512 53.050 0.042 0.000 0.941 141 N CB 2.113 40.655 38.487 0.092 0.000 1.123 141 N HN 0.409 nan 8.380 nan 0.000 0.486 142 I N 1.306 121.876 120.570 0.001 0.000 2.322 142 I HA 0.098 4.269 4.170 0.002 0.000 0.292 142 I C 1.325 177.433 176.117 -0.015 0.000 1.060 142 I CA 0.234 61.535 61.300 0.001 0.000 1.309 142 I CB 0.030 38.036 38.000 0.011 0.000 1.415 142 I HN 0.398 nan 8.210 nan 0.000 0.492 143 S N 4.765 120.463 115.700 -0.002 0.000 2.397 143 S HA 0.657 5.129 4.470 0.002 0.000 0.261 143 S C 0.041 174.659 174.600 0.029 0.000 1.151 143 S CA -0.236 57.959 58.200 -0.008 0.000 1.022 143 S CB 1.236 64.470 63.200 0.058 0.000 1.187 143 S HN 0.701 nan 8.310 nan 0.000 0.473 144 S N -1.160 114.594 115.700 0.091 0.000 2.558 144 S HA 0.288 4.759 4.470 0.002 0.000 0.277 144 S C 0.292 175.035 174.600 0.239 0.000 1.143 144 S CA -0.033 58.253 58.200 0.144 0.000 0.865 144 S CB 0.903 64.225 63.200 0.203 0.000 1.102 144 S HN 0.792 nan 8.310 nan 0.000 0.454 145 V N 4.299 124.315 119.914 0.170 0.000 2.370 145 V HA -0.155 3.966 4.120 0.002 0.000 0.252 145 V C 2.240 178.489 176.094 0.259 0.000 1.068 145 V CA 3.062 65.474 62.300 0.186 0.000 1.061 145 V CB -0.544 31.249 31.823 -0.049 0.000 0.656 145 V HN 1.167 nan 8.190 nan 0.000 0.455 146 V N -0.981 119.063 119.914 0.217 0.000 2.913 146 V HA 0.081 4.202 4.120 0.002 0.000 0.260 146 V C 2.414 178.598 176.094 0.150 0.000 1.098 146 V CA 1.766 64.191 62.300 0.208 0.000 1.121 146 V CB -1.490 30.486 31.823 0.254 0.000 0.714 146 V HN 0.456 nan 8.190 nan 0.000 0.487 147 G N -0.485 108.382 108.800 0.111 0.000 2.471 147 G HA2 -0.114 3.848 3.960 0.002 0.000 0.219 147 G HA3 -0.114 3.848 3.960 0.002 0.000 0.219 147 G C 1.228 176.009 174.900 -0.199 0.000 1.125 147 G CA 1.010 46.057 45.100 -0.088 0.000 0.775 147 G HN 0.587 nan 8.290 nan 0.000 0.548 148 F N 0.539 120.520 119.950 0.053 0.000 2.383 148 F HA 0.109 4.637 4.527 0.002 0.000 0.287 148 F C 2.996 178.819 175.800 0.038 0.000 1.069 148 F CA 1.320 59.353 58.000 0.056 0.000 1.402 148 F CB -0.068 38.986 39.000 0.091 0.000 1.116 148 F HN 0.130 nan 8.300 nan 0.000 0.549 149 T N -2.464 112.226 114.554 0.227 0.000 3.051 149 T HA 0.472 4.823 4.350 0.002 0.000 0.255 149 T C 1.192 175.959 174.700 0.113 0.000 1.085 149 T CA 0.442 62.629 62.100 0.146 0.000 1.109 149 T CB -0.368 68.581 68.868 0.134 0.000 0.921 149 T HN 0.431 nan 8.240 nan 0.000 0.488 150 G N 1.059 109.925 108.800 0.111 0.000 2.787 150 G HA2 0.032 3.993 3.960 0.002 0.000 0.685 150 G HA3 0.032 3.993 3.960 0.002 0.000 0.685 150 G C -0.900 174.079 174.900 0.132 0.000 1.437 150 G CA -0.375 44.786 45.100 0.102 0.000 0.872 150 G HN 0.819 nan 8.290 nan 0.000 0.566 151 N N -1.327 117.454 118.700 0.136 0.000 2.452 151 N HA 0.474 5.216 4.740 0.002 0.000 0.277 151 N C -0.208 175.382 175.510 0.132 0.000 1.078 151 N CA -0.182 52.956 53.050 0.147 0.000 0.947 151 N CB 2.070 40.660 38.487 0.171 0.000 1.655 151 N HN 0.885 nan 8.380 nan 0.000 0.490 152 V N 2.570 122.557 119.914 0.122 0.000 2.617 152 V HA 0.328 4.449 4.120 0.002 0.000 0.304 152 V C 1.634 177.796 176.094 0.114 0.000 1.040 152 V CA 1.601 63.967 62.300 0.111 0.000 1.149 152 V CB 0.397 32.278 31.823 0.097 0.000 0.914 152 V HN 1.026 nan 8.190 nan 0.000 0.487 153 G N 3.946 112.820 108.800 0.123 0.000 2.176 153 G HA2 -0.236 3.725 3.960 0.002 0.000 0.253 153 G HA3 -0.236 3.725 3.960 0.002 0.000 0.253 153 G C 0.338 175.314 174.900 0.126 0.000 0.979 153 G CA 0.370 45.539 45.100 0.115 0.000 0.641 153 G HN 0.697 nan 8.290 nan 0.000 0.530 154 Q N -0.329 119.564 119.800 0.154 0.000 2.106 154 Q HA 0.416 4.758 4.340 0.002 0.000 0.273 154 Q C 1.753 177.887 176.000 0.223 0.000 0.853 154 Q CA 0.030 55.941 55.803 0.180 0.000 1.118 154 Q CB 1.139 29.982 28.738 0.175 0.000 1.240 154 Q HN 0.315 nan 8.270 nan 0.000 0.445 155 V N 1.391 121.462 119.914 0.262 0.000 2.392 155 V HA -0.337 3.784 4.120 0.002 0.000 0.249 155 V C 2.134 178.435 176.094 0.346 0.000 1.059 155 V CA 2.417 64.907 62.300 0.316 0.000 1.051 155 V CB -0.494 31.593 31.823 0.438 0.000 0.658 155 V HN 0.599 nan 8.190 nan 0.000 0.455 156 N N 0.165 119.058 118.700 0.321 0.000 2.106 156 N HA -0.241 4.500 4.740 0.002 0.000 0.188 156 N C 1.885 177.352 175.510 -0.072 0.000 1.029 156 N CA 2.144 55.211 53.050 0.029 0.000 0.848 156 N CB -0.999 37.516 38.487 0.046 0.000 1.007 156 N HN 0.534 nan 8.380 nan 0.000 0.423 157 Y N 1.121 121.385 120.300 -0.060 0.000 2.163 157 Y HA -0.087 4.465 4.550 0.002 0.000 0.288 157 Y C 2.925 178.792 175.900 -0.055 0.000 1.136 157 Y CA 1.884 59.942 58.100 -0.070 0.000 1.147 157 Y CB -0.650 37.794 38.460 -0.026 0.000 0.987 157 Y HN 0.177 nan 8.280 nan 0.000 0.509 158 S N -1.013 114.731 115.700 0.074 0.000 2.370 158 S HA -0.220 4.251 4.470 0.002 0.000 0.226 158 S C 2.006 176.546 174.600 -0.100 0.000 1.033 158 S CA 2.084 60.276 58.200 -0.013 0.000 1.011 158 S CB -0.801 62.450 63.200 0.086 0.000 0.852 158 S HN 0.654 nan 8.310 nan 0.000 0.457 159 T N 1.563 116.081 114.554 -0.061 0.000 2.665 159 T HA -0.149 4.202 4.350 0.002 0.000 0.268 159 T C 2.167 176.756 174.700 -0.185 0.000 1.035 159 T CA 2.243 64.293 62.100 -0.082 0.000 1.151 159 T CB -1.151 67.701 68.868 -0.028 0.000 0.862 159 T HN 0.869 nan 8.240 nan 0.000 0.438 160 T N 0.553 114.941 114.554 -0.277 0.000 2.777 160 T HA -0.053 4.299 4.350 0.002 0.000 0.266 160 T C 1.931 176.447 174.700 -0.307 0.000 1.040 160 T CA 0.748 62.666 62.100 -0.304 0.000 1.141 160 T CB -0.163 68.501 68.868 -0.339 0.000 0.868 160 T HN 0.118 nan 8.240 nan 0.000 0.444 161 K N 1.681 121.850 120.400 -0.385 0.000 2.155 161 K HA 0.317 4.639 4.320 0.002 0.000 0.203 161 K C 2.641 179.089 176.600 -0.252 0.000 1.052 161 K CA 1.217 57.303 56.287 -0.334 0.000 0.948 161 K CB -1.053 31.204 32.500 -0.405 0.000 0.728 161 K HN 0.549 nan 8.250 nan 0.000 0.448 162 A N 0.872 123.536 122.820 -0.260 0.000 1.873 162 A HA -0.020 4.301 4.320 0.002 0.000 0.215 162 A C 2.475 179.941 177.584 -0.197 0.000 1.186 162 A CA 1.872 53.733 52.037 -0.293 0.000 0.616 162 A CB -1.109 17.748 19.000 -0.238 0.000 0.823 162 A HN 0.335 nan 8.150 nan 0.000 0.442 163 G N -0.015 108.694 108.800 -0.151 0.000 2.469 163 G HA2 -0.221 3.741 3.960 0.002 0.000 0.220 163 G HA3 -0.221 3.741 3.960 0.002 0.000 0.220 163 G C 1.496 176.367 174.900 -0.048 0.000 1.136 163 G CA 1.073 46.117 45.100 -0.092 0.000 0.759 163 G HN 0.435 nan 8.290 nan 0.000 0.562 164 L N 0.452 121.619 121.223 -0.093 0.000 2.261 164 L HA -0.091 4.251 4.340 0.002 0.000 0.216 164 L C 2.632 179.547 176.870 0.075 0.000 1.114 164 L CA 0.208 55.030 54.840 -0.030 0.000 0.777 164 L CB -0.301 41.696 42.059 -0.103 0.000 0.910 164 L HN 0.167 nan 8.230 nan 0.000 0.440 165 I N -0.146 120.420 120.570 -0.006 0.000 2.202 165 I HA -0.129 4.042 4.170 0.002 0.000 0.242 165 I C 2.721 178.861 176.117 0.038 0.000 1.091 165 I CA 1.579 62.887 61.300 0.012 0.000 1.368 165 I CB -2.066 35.889 38.000 -0.075 0.000 1.058 165 I HN 0.180 nan 8.210 nan 0.000 0.410 166 G N 0.604 109.417 108.800 0.022 0.000 2.440 166 G HA2 -0.330 3.631 3.960 0.002 0.000 0.218 166 G HA3 -0.330 3.631 3.960 0.002 0.000 0.218 166 G C 1.780 176.723 174.900 0.072 0.000 1.154 166 G CA 0.739 45.858 45.100 0.033 0.000 0.767 166 G HN 0.331 nan 8.290 nan 0.000 0.552 167 F N 2.004 121.933 119.950 -0.036 0.000 2.069 167 F HA -0.130 4.399 4.527 0.002 0.000 0.298 167 F C 2.905 178.696 175.800 -0.015 0.000 1.113 167 F CA 2.294 60.283 58.000 -0.017 0.000 1.214 167 F CB -0.559 38.433 39.000 -0.013 0.000 0.978 167 F HN 0.121 nan 8.300 nan 0.000 0.474 168 T N 0.764 115.395 114.554 0.129 0.000 2.652 168 T HA -0.211 4.141 4.350 0.002 0.000 0.267 168 T C 1.949 176.605 174.700 -0.074 0.000 1.039 168 T CA 1.911 64.022 62.100 0.017 0.000 1.153 168 T CB -0.279 68.638 68.868 0.081 0.000 0.863 168 T HN 0.252 nan 8.240 nan 0.000 0.428 169 K N 0.817 121.194 120.400 -0.039 0.000 2.057 169 K HA 0.011 4.333 4.320 0.002 0.000 0.206 169 K C 2.812 179.361 176.600 -0.085 0.000 1.050 169 K CA 1.206 57.462 56.287 -0.051 0.000 0.935 169 K CB -0.163 32.324 32.500 -0.021 0.000 0.715 169 K HN 0.149 nan 8.250 nan 0.000 0.439 170 S N 1.432 117.070 115.700 -0.103 0.000 2.355 170 S HA -0.105 4.366 4.470 0.002 0.000 0.222 170 S C 1.835 176.334 174.600 -0.169 0.000 1.031 170 S CA 0.833 58.962 58.200 -0.118 0.000 0.993 170 S CB -0.178 62.957 63.200 -0.107 0.000 0.859 170 S HN 0.146 nan 8.310 nan 0.000 0.453 171 L N 1.905 122.964 121.223 -0.273 0.000 2.093 171 L HA 0.065 4.406 4.340 0.002 0.000 0.208 171 L C 2.339 179.088 176.870 -0.201 0.000 1.085 171 L CA 1.631 56.288 54.840 -0.305 0.000 0.755 171 L CB -1.027 40.712 42.059 -0.534 0.000 0.904 171 L HN 0.248 nan 8.230 nan 0.000 0.435 172 A N -0.548 122.169 122.820 -0.172 0.000 1.908 172 A HA -0.266 4.055 4.320 0.002 0.000 0.218 172 A C 2.337 179.850 177.584 -0.117 0.000 1.181 172 A CA 2.092 54.048 52.037 -0.136 0.000 0.627 172 A CB -0.520 18.409 19.000 -0.118 0.000 0.818 172 A HN 0.495 nan 8.150 nan 0.000 0.445 173 K N -0.477 119.860 120.400 -0.105 0.000 2.057 173 K HA -0.160 4.161 4.320 0.002 0.000 0.207 173 K C 1.991 178.543 176.600 -0.080 0.000 1.049 173 K CA 1.613 57.849 56.287 -0.085 0.000 0.931 173 K CB -0.194 32.264 32.500 -0.071 0.000 0.714 173 K HN 0.624 nan 8.250 nan 0.000 0.440 174 E N 0.544 120.690 120.200 -0.091 0.000 2.106 174 E HA -0.117 4.235 4.350 0.002 0.000 0.192 174 E C 1.789 178.343 176.600 -0.076 0.000 0.984 174 E CA 0.841 57.194 56.400 -0.079 0.000 0.806 174 E CB 0.088 29.736 29.700 -0.086 0.000 0.750 174 E HN 0.267 nan 8.360 nan 0.000 0.458 175 L N -0.106 121.061 121.223 -0.092 0.000 2.585 175 L HA 0.175 4.516 4.340 0.002 0.000 0.226 175 L C 2.311 179.131 176.870 -0.083 0.000 1.113 175 L CA -0.019 54.769 54.840 -0.087 0.000 0.876 175 L CB -0.068 41.928 42.059 -0.104 0.000 1.072 175 L HN 0.064 nan 8.230 nan 0.000 0.468 176 A N 1.398 124.167 122.820 -0.085 0.000 1.940 176 A HA -0.112 4.210 4.320 0.002 0.000 0.219 176 A C -0.018 177.533 177.584 -0.055 0.000 1.176 176 A CA 1.486 53.474 52.037 -0.081 0.000 0.631 176 A CB -1.595 17.354 19.000 -0.085 0.000 0.814 176 A HN 0.272 nan 8.150 nan 0.000 0.446 177 P HA -0.119 nan 4.420 nan 0.000 0.219 177 P C 0.973 178.261 177.300 -0.019 0.000 1.146 177 P CA 0.854 63.939 63.100 -0.025 0.000 0.808 177 P CB 0.029 31.715 31.700 -0.023 0.000 0.779 178 R N -1.314 119.169 120.500 -0.029 0.000 2.388 178 R HA 0.152 4.494 4.340 0.002 0.000 0.247 178 R C 0.386 176.672 176.300 -0.024 0.000 0.931 178 R CA -0.207 55.881 56.100 -0.019 0.000 1.082 178 R CB -1.443 28.844 30.300 -0.021 0.000 1.135 178 R HN 0.117 nan 8.270 nan 0.000 0.525 179 N N -0.054 118.621 118.700 -0.042 0.000 2.725 179 N HA -0.164 4.577 4.740 0.002 0.000 0.249 179 N C -1.346 174.072 175.510 -0.155 0.000 1.103 179 N CA 0.502 53.511 53.050 -0.070 0.000 0.707 179 N CB -0.977 37.503 38.487 -0.012 0.000 1.043 179 N HN -0.028 nan 8.380 nan 0.000 0.553 180 V N 1.828 121.653 119.914 -0.148 0.000 2.333 180 V HA 0.372 4.494 4.120 0.002 0.000 0.274 180 V C 0.664 176.632 176.094 -0.210 0.000 1.028 180 V CA -0.620 61.560 62.300 -0.201 0.000 0.851 180 V CB 1.200 32.945 31.823 -0.130 0.000 1.000 180 V HN 0.163 nan 8.190 nan 0.000 0.456 181 L N 5.736 126.791 121.223 -0.280 0.000 2.289 181 L HA 0.657 4.999 4.340 0.002 0.000 0.285 181 L C -0.541 176.212 176.870 -0.196 0.000 1.049 181 L CA -0.674 54.025 54.840 -0.236 0.000 0.804 181 L CB 1.594 43.490 42.059 -0.272 0.000 1.195 181 L HN 0.323 nan 8.230 nan 0.000 0.428 182 V N 3.110 122.933 119.914 -0.151 0.000 2.443 182 V HA 0.506 4.627 4.120 0.002 0.000 0.293 182 V C -0.340 175.703 176.094 -0.084 0.000 1.021 182 V CA -0.620 61.614 62.300 -0.111 0.000 0.848 182 V CB 1.492 33.244 31.823 -0.118 0.000 0.998 182 V HN 0.776 nan 8.190 nan 0.000 0.424 183 N N 2.117 120.782 118.700 -0.058 0.000 2.697 183 N HA 0.867 5.609 4.740 0.002 0.000 0.272 183 N C -0.799 174.708 175.510 -0.004 0.000 1.381 183 N CA -0.461 52.566 53.050 -0.038 0.000 0.797 183 N CB 2.705 41.154 38.487 -0.062 0.000 1.523 183 N HN 0.743 nan 8.380 nan 0.000 0.518 184 A N 0.228 123.048 122.820 0.000 0.000 2.413 184 A HA 0.725 5.046 4.320 0.002 0.000 0.307 184 A C -1.004 176.565 177.584 -0.024 0.000 1.087 184 A CA -0.526 51.515 52.037 0.007 0.000 0.750 184 A CB 1.244 20.264 19.000 0.034 0.000 1.296 184 A HN 0.285 nan 8.150 nan 0.000 0.423 185 V N 0.852 120.752 119.914 -0.023 0.000 2.495 185 V HA 0.678 4.799 4.120 0.002 0.000 0.298 185 V C 0.279 176.338 176.094 -0.059 0.000 1.031 185 V CA -0.123 62.151 62.300 -0.045 0.000 0.871 185 V CB 1.603 33.422 31.823 -0.006 0.000 0.988 185 V HN 1.286 nan 8.190 nan 0.000 0.432 186 A N 6.917 129.653 122.820 -0.139 0.000 2.508 186 A HA 0.789 5.110 4.320 0.002 0.000 0.336 186 A C -2.667 174.888 177.584 -0.049 0.000 1.360 186 A CA -1.557 50.422 52.037 -0.096 0.000 0.841 186 A CB 0.301 19.162 19.000 -0.232 0.000 1.136 186 A HN 0.617 nan 8.150 nan 0.000 0.489 187 P HA 0.270 nan 4.420 nan 0.000 0.271 187 P C 0.983 178.265 177.300 -0.030 0.000 1.218 187 P CA 0.274 63.373 63.100 -0.002 0.000 0.780 187 P CB 1.169 32.883 31.700 0.024 0.000 0.901 188 G N 1.329 110.077 108.800 -0.087 0.000 3.152 188 G HA2 0.219 4.181 3.960 0.002 0.000 0.157 188 G HA3 0.219 4.181 3.960 0.002 0.000 0.157 188 G C -0.809 173.972 174.900 -0.198 0.000 1.786 188 G CA -0.178 44.752 45.100 -0.283 0.000 1.055 188 G HN 0.343 nan 8.290 nan 0.000 0.528 189 F N 0.949 120.929 119.950 0.051 0.000 2.391 189 F HA 0.492 5.021 4.527 0.002 0.000 0.359 189 F C 0.037 175.837 175.800 0.000 0.000 1.122 189 F CA -1.372 56.617 58.000 -0.019 0.000 1.120 189 F CB 1.124 40.164 39.000 0.066 0.000 1.142 189 F HN -0.125 nan 8.300 nan 0.000 0.483 190 I N 2.209 122.818 120.570 0.066 0.000 2.433 190 I HA 0.200 4.371 4.170 0.002 0.000 0.292 190 I C 0.109 176.171 176.117 -0.092 0.000 1.001 190 I CA -1.079 60.240 61.300 0.033 0.000 1.119 190 I CB 1.627 39.647 38.000 0.033 0.000 1.289 190 I HN 0.556 nan 8.210 nan 0.000 0.438 191 E N 4.788 124.979 120.200 -0.015 0.000 2.166 191 E HA 0.291 4.643 4.350 0.002 0.000 0.279 191 E C -0.235 176.356 176.600 -0.016 0.000 1.095 191 E CA -0.096 56.277 56.400 -0.044 0.000 0.888 191 E CB 0.620 30.400 29.700 0.134 0.000 1.041 191 E HN 0.781 nan 8.360 nan 0.000 0.414 192 T N 0.498 115.020 114.554 -0.052 0.000 2.762 192 T HA 0.159 4.511 4.350 0.002 0.000 0.272 192 T C 0.914 175.601 174.700 -0.022 0.000 0.982 192 T CA -0.196 61.889 62.100 -0.026 0.000 1.013 192 T CB 0.711 69.558 68.868 -0.034 0.000 1.309 192 T HN 0.404 nan 8.240 nan 0.000 0.572 193 D N 0.571 120.962 120.400 -0.014 0.000 2.190 193 D HA -0.175 4.467 4.640 0.002 0.000 0.200 193 D C 1.776 178.062 176.300 -0.022 0.000 0.992 193 D CA 1.459 55.452 54.000 -0.012 0.000 0.854 193 D CB -0.644 40.152 40.800 -0.008 0.000 0.936 193 D HN 0.590 nan 8.370 nan 0.000 0.462 194 M N -0.114 119.463 119.600 -0.038 0.000 2.492 194 M HA 0.015 4.497 4.480 0.002 0.000 0.262 194 M C 1.626 177.889 176.300 -0.061 0.000 1.090 194 M CA 0.973 56.244 55.300 -0.050 0.000 1.110 194 M CB -0.195 32.366 32.600 -0.065 0.000 1.407 194 M HN -0.036 nan 8.290 nan 0.000 0.470 195 T N 1.116 115.627 114.554 -0.072 0.000 2.904 195 T HA -0.004 4.348 4.350 0.002 0.000 0.267 195 T C 2.023 176.706 174.700 -0.028 0.000 1.059 195 T CA 1.357 63.403 62.100 -0.090 0.000 1.137 195 T CB -0.175 68.612 68.868 -0.135 0.000 0.879 195 T HN 0.501 nan 8.240 nan 0.000 0.467 196 A N 0.709 123.523 122.820 -0.009 0.000 2.024 196 A HA -0.008 4.314 4.320 0.002 0.000 0.220 196 A C 2.321 179.910 177.584 0.007 0.000 1.164 196 A CA 0.948 52.991 52.037 0.011 0.000 0.643 196 A CB -0.772 18.234 19.000 0.011 0.000 0.806 196 A HN 0.376 nan 8.150 nan 0.000 0.451 197 V N -0.443 119.468 119.914 -0.004 0.000 3.623 197 V HA 0.163 4.284 4.120 0.002 0.000 0.271 197 V C 0.510 176.604 176.094 0.000 0.000 1.248 197 V CA 0.135 62.433 62.300 -0.003 0.000 1.156 197 V CB -0.769 31.048 31.823 -0.010 0.000 0.870 197 V HN 0.368 nan 8.190 nan 0.000 0.453 205 K N -0.232 120.131 120.400 -0.061 0.000 1.965 205 K HA -0.116 4.206 4.320 0.002 0.000 0.214 205 K C 1.428 177.999 176.600 -0.049 0.000 1.046 205 K CA 1.743 57.959 56.287 -0.118 0.000 0.944 205 K CB -0.340 31.995 32.500 -0.275 0.000 0.726 205 K HN 0.188 nan 8.250 nan 0.000 0.441 206 Y N 1.394 121.708 120.300 0.024 0.000 2.193 206 Y HA -0.206 4.346 4.550 0.003 0.000 0.285 206 Y C 2.326 178.332 175.900 0.177 0.000 1.166 206 Y CA 1.468 59.565 58.100 -0.004 0.000 1.181 206 Y CB -0.384 37.925 38.460 -0.252 0.000 0.976 206 Y HN 0.180 nan 8.280 nan 0.000 0.520 207 K N 0.410 120.953 120.400 0.239 0.000 2.147 207 K HA -0.206 4.116 4.320 0.002 0.000 0.205 207 K C 1.705 178.339 176.600 0.058 0.000 1.049 207 K CA 1.458 57.753 56.287 0.014 0.000 0.936 207 K CB -0.102 32.224 32.500 -0.291 0.000 0.722 207 K HN 0.412 nan 8.250 nan 0.000 0.446 208 E N 0.087 120.327 120.200 0.067 0.000 2.338 208 E HA -0.172 4.180 4.350 0.002 0.000 0.197 208 E C 1.585 178.244 176.600 0.098 0.000 1.007 208 E CA 0.738 57.171 56.400 0.055 0.000 0.849 208 E CB 0.180 29.899 29.700 0.031 0.000 0.774 208 E HN 0.389 nan 8.360 nan 0.000 0.506 209 Q N -0.116 119.793 119.800 0.182 0.000 2.432 209 Q HA 0.071 4.412 4.340 0.002 0.000 0.205 209 Q C 0.217 176.317 176.000 0.167 0.000 0.945 209 Q CA 0.344 56.273 55.803 0.209 0.000 0.924 209 Q CB 0.395 29.351 28.738 0.363 0.000 1.016 209 Q HN 0.272 nan 8.270 nan 0.000 0.503 210 I N 1.552 122.216 120.570 0.156 0.000 2.307 210 I HA 0.127 4.299 4.170 0.002 0.000 0.289 210 I C -1.812 174.332 176.117 0.046 0.000 1.021 210 I CA -2.085 59.277 61.300 0.103 0.000 1.224 210 I CB 1.328 39.410 38.000 0.137 0.000 1.376 210 I HN -0.168 nan 8.210 nan 0.000 0.470 211 P HA -0.183 nan 4.420 nan 0.000 0.216 211 P C 1.655 178.958 177.300 0.005 0.000 1.154 211 P CA 1.391 64.498 63.100 0.011 0.000 0.865 211 P CB 0.217 31.918 31.700 0.001 0.000 0.789 212 L N -2.523 118.704 121.223 0.006 0.000 2.456 212 L HA -0.011 4.330 4.340 0.002 0.000 0.224 212 L C 1.575 178.439 176.870 -0.010 0.000 1.148 212 L CA 0.993 55.833 54.840 0.001 0.000 0.825 212 L CB -1.206 40.857 42.059 0.007 0.000 0.937 212 L HN 0.182 nan 8.230 nan 0.000 0.450 213 G N 1.244 110.036 108.800 -0.014 0.000 2.153 213 G HA2 -0.306 3.655 3.960 0.002 0.000 0.252 213 G HA3 -0.306 3.655 3.960 0.002 0.000 0.252 213 G C 0.242 175.082 174.900 -0.099 0.000 0.994 213 G CA 0.589 45.661 45.100 -0.046 0.000 0.698 213 G HN 0.588 nan 8.290 nan 0.000 0.521 214 R N -1.948 118.495 120.500 -0.095 0.000 2.680 214 R HA 0.705 5.047 4.340 0.002 0.000 0.269 214 R C -0.637 175.632 176.300 -0.052 0.000 1.026 214 R CA -1.275 54.739 56.100 -0.145 0.000 0.889 214 R CB 0.687 30.957 30.300 -0.050 0.000 1.241 214 R HN 0.021 nan 8.270 nan 0.000 0.463 215 F N 0.797 120.803 119.950 0.093 0.000 2.450 215 F HA 0.407 4.936 4.527 0.003 0.000 0.339 215 F C 1.533 177.377 175.800 0.073 0.000 1.146 215 F CA 0.600 58.665 58.000 0.108 0.000 1.267 215 F CB 0.599 39.663 39.000 0.105 0.000 1.178 215 F HN 0.763 nan 8.300 nan 0.000 0.585 216 G N 0.432 109.402 108.800 0.284 0.000 2.507 216 G HA2 0.449 4.411 3.960 0.002 0.000 0.271 216 G HA3 0.449 4.411 3.960 0.002 0.000 0.271 216 G C -0.551 174.432 174.900 0.138 0.000 1.189 216 G CA -0.520 44.673 45.100 0.156 0.000 0.859 216 G HN 0.781 nan 8.290 nan 0.000 0.542 217 S N 1.339 117.096 115.700 0.096 0.000 2.646 217 S HA 0.443 4.914 4.470 0.002 0.000 0.276 217 S C -1.668 172.967 174.600 0.058 0.000 1.222 217 S CA -1.135 57.111 58.200 0.078 0.000 1.014 217 S CB 2.288 65.528 63.200 0.067 0.000 0.991 217 S HN 0.218 nan 8.310 nan 0.000 0.533 218 P HA -0.120 nan 4.420 nan 0.000 0.216 218 P C 1.304 178.627 177.300 0.038 0.000 1.150 218 P CA 1.244 64.367 63.100 0.038 0.000 0.843 218 P CB 0.071 31.791 31.700 0.033 0.000 0.787 219 E N -0.028 120.197 120.200 0.042 0.000 2.106 219 E HA -0.210 4.142 4.350 0.002 0.000 0.192 219 E C 1.774 178.397 176.600 0.038 0.000 0.984 219 E CA 0.935 57.359 56.400 0.041 0.000 0.806 219 E CB -0.195 29.532 29.700 0.046 0.000 0.750 219 E HN 0.299 nan 8.360 nan 0.000 0.458 220 E N -0.233 119.991 120.200 0.040 0.000 2.110 220 E HA -0.168 4.183 4.350 0.002 0.000 0.193 220 E C 2.127 178.747 176.600 0.034 0.000 0.988 220 E CA 1.235 57.656 56.400 0.036 0.000 0.804 220 E CB 0.168 29.891 29.700 0.039 0.000 0.745 220 E HN 0.170 nan 8.360 nan 0.000 0.458 221 V N 1.311 121.246 119.914 0.036 0.000 2.307 221 V HA -0.239 3.883 4.120 0.002 0.000 0.245 221 V C 2.365 178.480 176.094 0.036 0.000 1.045 221 V CA 1.726 64.046 62.300 0.033 0.000 1.024 221 V CB -0.730 31.112 31.823 0.031 0.000 0.651 221 V HN 0.300 nan 8.190 nan 0.000 0.449 222 A N 0.536 123.375 122.820 0.033 0.000 1.917 222 A HA -0.277 4.045 4.320 0.002 0.000 0.219 222 A C 2.057 179.665 177.584 0.040 0.000 1.182 222 A CA 2.220 54.275 52.037 0.029 0.000 0.633 222 A CB -0.760 18.252 19.000 0.021 0.000 0.819 222 A HN 0.584 nan 8.150 nan 0.000 0.448 223 N N 0.014 118.741 118.700 0.044 0.000 2.149 223 N HA -0.120 4.621 4.740 0.002 0.000 0.188 223 N C 1.640 177.207 175.510 0.096 0.000 1.019 223 N CA 1.618 54.703 53.050 0.058 0.000 0.857 223 N CB -0.454 38.059 38.487 0.042 0.000 0.997 223 N HN 0.316 nan 8.380 nan 0.000 0.426 224 V N 0.363 120.332 119.914 0.091 0.000 2.453 224 V HA -0.107 4.015 4.120 0.002 0.000 0.247 224 V C 2.411 178.606 176.094 0.167 0.000 1.048 224 V CA 0.847 63.234 62.300 0.146 0.000 1.049 224 V CB -0.445 31.433 31.823 0.093 0.000 0.672 224 V HN 0.030 nan 8.190 nan 0.000 0.457 225 V N 0.063 120.031 119.914 0.091 0.000 2.287 225 V HA -0.277 3.845 4.120 0.002 0.000 0.248 225 V C 2.441 178.569 176.094 0.057 0.000 1.053 225 V CA 2.210 64.543 62.300 0.056 0.000 1.027 225 V CB -0.684 31.159 31.823 0.032 0.000 0.646 225 V HN 0.512 nan 8.190 nan 0.000 0.447 226 L N -0.002 121.265 121.223 0.074 0.000 2.013 226 L HA -0.214 4.127 4.340 0.002 0.000 0.212 226 L C 2.232 179.170 176.870 0.113 0.000 1.073 226 L CA 2.293 57.179 54.840 0.076 0.000 0.753 226 L CB -0.978 41.124 42.059 0.072 0.000 0.890 226 L HN 0.393 nan 8.230 nan 0.000 0.432 227 F N -0.141 119.820 119.950 0.019 0.000 2.091 227 F HA -0.262 4.267 4.527 0.003 0.000 0.299 227 F C 2.043 177.858 175.800 0.026 0.000 1.103 227 F CA 2.012 60.026 58.000 0.024 0.000 1.228 227 F CB -0.628 38.381 39.000 0.016 0.000 0.984 227 F HN 0.095 nan 8.300 nan 0.000 0.477 228 L N -0.648 120.392 121.223 -0.304 0.000 2.201 228 L HA -0.241 4.100 4.340 0.002 0.000 0.212 228 L C 2.252 178.962 176.870 -0.267 0.000 1.105 228 L CA 0.934 55.524 54.840 -0.418 0.000 0.775 228 L CB -0.785 41.163 42.059 -0.185 0.000 0.913 228 L HN 0.282 nan 8.230 nan 0.000 0.440 229 C N -0.781 118.449 119.300 -0.117 0.000 2.576 229 C HA 0.066 4.527 4.460 0.002 0.000 0.267 229 C C 1.770 176.812 174.990 0.087 0.000 1.364 229 C CA -0.177 58.837 59.018 -0.007 0.000 1.723 229 C CB -1.293 26.483 27.740 0.059 0.000 1.778 229 C HN 0.546 nan 8.230 nan 0.000 0.572 230 S N 1.101 116.797 115.700 -0.006 0.000 2.730 230 S HA 0.252 4.724 4.470 0.002 0.000 0.284 230 S C 1.188 175.829 174.600 0.069 0.000 1.153 230 S CA -0.216 58.024 58.200 0.066 0.000 0.995 230 S CB 0.694 63.937 63.200 0.072 0.000 1.058 230 S HN 0.511 nan 8.310 nan 0.000 0.552 231 E N 0.828 121.096 120.200 0.113 0.000 2.265 231 E HA -0.127 4.224 4.350 0.002 0.000 0.196 231 E C 1.624 178.273 176.600 0.082 0.000 0.996 231 E CA 0.865 57.335 56.400 0.117 0.000 0.832 231 E CB -0.690 29.073 29.700 0.104 0.000 0.756 231 E HN 0.740 nan 8.360 nan 0.000 0.491 232 L N 0.381 121.656 121.223 0.087 0.000 2.362 232 L HA 0.030 4.372 4.340 0.002 0.000 0.219 232 L C 2.033 178.954 176.870 0.085 0.000 1.134 232 L CA 0.916 55.857 54.840 0.167 0.000 0.807 232 L CB -0.233 42.054 42.059 0.379 0.000 0.927 232 L HN 0.127 nan 8.230 nan 0.000 0.447 233 A N -0.757 121.945 122.820 -0.197 0.000 2.574 233 A HA 0.145 4.467 4.320 0.002 0.000 0.283 233 A C 1.927 179.430 177.584 -0.136 0.000 1.270 233 A CA 0.342 52.175 52.037 -0.339 0.000 0.945 233 A CB -0.157 18.342 19.000 -0.836 0.000 1.127 233 A HN 0.336 nan 8.150 nan 0.000 0.522 234 S N -1.378 114.315 115.700 -0.013 0.000 2.469 234 S HA -0.147 4.324 4.470 0.002 0.000 0.238 234 S C 1.199 175.864 174.600 0.108 0.000 0.998 234 S CA 1.220 59.439 58.200 0.033 0.000 0.957 234 S CB -0.487 62.766 63.200 0.088 0.000 0.764 234 S HN 0.565 nan 8.310 nan 0.000 0.514 235 Y N 1.355 121.632 120.300 -0.037 0.000 2.555 235 Y HA 0.537 5.088 4.550 0.002 0.000 0.259 235 Y C -0.062 175.820 175.900 -0.031 0.000 1.179 235 Y CA -1.817 56.268 58.100 -0.026 0.000 1.230 235 Y CB 0.167 38.628 38.460 0.001 0.000 1.146 235 Y HN 0.199 nan 8.280 nan 0.000 0.526 236 I N 0.782 121.309 120.570 -0.071 0.000 2.312 236 I HA 0.303 4.474 4.170 0.002 0.000 0.290 236 I C 0.019 176.041 176.117 -0.158 0.000 1.008 236 I CA -0.210 61.024 61.300 -0.111 0.000 1.226 236 I CB 1.383 39.347 38.000 -0.060 0.000 1.371 236 I HN -0.082 nan 8.210 nan 0.000 0.468 237 T N 3.486 117.936 114.554 -0.173 0.000 2.932 237 T HA 0.538 4.890 4.350 0.002 0.000 0.318 237 T C 0.349 174.976 174.700 -0.121 0.000 1.265 237 T CA 0.299 62.308 62.100 -0.153 0.000 1.036 237 T CB 1.506 70.271 68.868 -0.173 0.000 1.209 237 T HN 0.936 nan 8.240 nan 0.000 0.484 238 G N 2.423 111.167 108.800 -0.094 0.000 2.143 238 G HA2 -0.169 3.793 3.960 0.002 0.000 0.248 238 G HA3 -0.169 3.793 3.960 0.002 0.000 0.248 238 G C -0.143 174.738 174.900 -0.032 0.000 0.991 238 G CA 0.802 45.864 45.100 -0.064 0.000 0.689 238 G HN 0.891 nan 8.290 nan 0.000 0.522 239 E N -0.374 119.808 120.200 -0.030 0.000 2.212 239 E HA 0.684 5.036 4.350 0.002 0.000 0.270 239 E C -0.149 176.454 176.600 0.005 0.000 0.956 239 E CA -0.784 55.615 56.400 -0.003 0.000 0.825 239 E CB 1.908 31.606 29.700 -0.004 0.000 1.167 239 E HN 0.392 nan 8.360 nan 0.000 0.400 240 V N 4.654 124.573 119.914 0.009 0.000 2.417 240 V HA 0.415 4.536 4.120 0.002 0.000 0.291 240 V C -0.098 175.920 176.094 -0.126 0.000 1.024 240 V CA -0.649 61.611 62.300 -0.067 0.000 0.861 240 V CB 1.251 33.033 31.823 -0.069 0.000 0.985 240 V HN 0.650 nan 8.190 nan 0.000 0.436 241 I N 4.983 125.473 120.570 -0.135 0.000 2.312 241 I HA 0.412 4.583 4.170 0.002 0.000 0.290 241 I C 0.376 176.366 176.117 -0.212 0.000 1.008 241 I CA -0.500 60.747 61.300 -0.088 0.000 1.226 241 I CB 0.700 38.720 38.000 0.033 0.000 1.371 241 I HN 0.630 nan 8.210 nan 0.000 0.468 242 H N 0.000 119.004 119.070 -0.110 0.000 2.539 242 H HA 0.000 4.558 4.556 0.003 0.000 0.296 242 H CA 0.000 55.958 56.048 -0.150 0.000 1.023 242 H CB 0.000 29.622 29.762 -0.233 0.000 1.292 242 H HN 0.000 nan 8.280 nan 0.000 0.496