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 3f81_1_A DATA FIRST_RESID 7 DATA SEQUENCE LSVQDLNDLL SDGSGCYSLP SQPCNEVTPR IYVGNASVAQ DIPKLQKLGI DATA SEQUENCE THVLNAAEGR SFMHVNTNAN FYKDSGITYL GIKANDTQEF NLSAYFERAA DATA SEQUENCE DFIDQALAQK NGRVLVHCRE GYSRSPTLVI AYLMMRQKMD VKSALSIVRQ DATA SEQUENCE NREIGPNDGF LAQLCQLNDR LAKEGKLKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.883 176.870 0.021 0.000 1.165 7 L CA 0.000 54.851 54.840 0.018 0.000 0.813 7 L CB 0.000 42.070 42.059 0.019 0.000 0.961 8 S N 1.859 117.573 115.700 0.022 0.000 2.387 8 S HA -0.086 4.434 4.470 0.083 0.000 0.226 8 S C 1.497 176.114 174.600 0.028 0.000 1.026 8 S CA 1.364 59.578 58.200 0.023 0.000 0.972 8 S CB 0.024 63.238 63.200 0.023 0.000 0.814 8 S HN 0.556 nan 8.310 nan 0.000 0.477 9 V N 1.836 121.769 119.914 0.031 0.000 2.343 9 V HA -0.198 3.972 4.120 0.083 0.000 0.247 9 V C 2.614 178.731 176.094 0.039 0.000 1.051 9 V CA 1.890 64.210 62.300 0.034 0.000 1.036 9 V CB -0.698 31.144 31.823 0.032 0.000 0.654 9 V HN 0.366 nan 8.190 nan 0.000 0.451 10 Q N 0.349 120.172 119.800 0.037 0.000 2.084 10 Q HA -0.217 4.173 4.340 0.083 0.000 0.202 10 Q C 1.819 177.846 176.000 0.046 0.000 0.978 10 Q CA 2.048 57.878 55.803 0.045 0.000 0.844 10 Q CB -0.479 28.280 28.738 0.036 0.000 0.898 10 Q HN 0.630 nan 8.270 nan 0.000 0.426 11 D N -0.364 120.057 120.400 0.035 0.000 2.123 11 D HA -0.155 4.535 4.640 0.083 0.000 0.196 11 D C 1.875 178.196 176.300 0.036 0.000 0.992 11 D CA 1.145 55.163 54.000 0.030 0.000 0.833 11 D CB -0.190 40.624 40.800 0.022 0.000 0.954 11 D HN 0.308 nan 8.370 nan 0.000 0.455 12 L N 0.708 121.954 121.223 0.038 0.000 2.017 12 L HA -0.169 4.221 4.340 0.083 0.000 0.208 12 L C 2.132 179.044 176.870 0.069 0.000 1.073 12 L CA 0.870 55.735 54.840 0.041 0.000 0.745 12 L CB -0.490 41.589 42.059 0.033 0.000 0.894 12 L HN -0.006 nan 8.230 nan 0.000 0.432 13 N N 0.214 118.968 118.700 0.091 0.000 2.104 13 N HA -0.202 4.588 4.740 0.083 0.000 0.190 13 N C 1.439 177.056 175.510 0.178 0.000 1.024 13 N CA 1.490 54.650 53.050 0.183 0.000 0.853 13 N CB -0.442 38.160 38.487 0.191 0.000 1.008 13 N HN 0.312 nan 8.380 nan 0.000 0.424 14 D N 0.693 121.147 120.400 0.090 0.000 2.149 14 D HA -0.086 4.604 4.640 0.083 0.000 0.198 14 D C 2.094 178.413 176.300 0.033 0.000 0.990 14 D CA 0.478 54.504 54.000 0.042 0.000 0.839 14 D CB -0.264 40.552 40.800 0.027 0.000 0.948 14 D HN 0.285 nan 8.370 nan 0.000 0.460 15 L N -0.106 121.145 121.223 0.047 0.000 2.141 15 L HA -0.090 4.300 4.340 0.083 0.000 0.209 15 L C 2.314 179.215 176.870 0.052 0.000 1.094 15 L CA 0.590 55.452 54.840 0.037 0.000 0.763 15 L CB -0.183 41.896 42.059 0.032 0.000 0.908 15 L HN 0.036 nan 8.230 nan 0.000 0.437 16 L N -1.172 120.114 121.223 0.105 0.000 2.307 16 L HA 0.049 4.439 4.340 0.083 0.000 0.211 16 L C 1.604 178.554 176.870 0.133 0.000 1.099 16 L CA -0.084 54.856 54.840 0.168 0.000 0.816 16 L CB -0.143 42.080 42.059 0.273 0.000 0.952 16 L HN 0.244 nan 8.230 nan 0.000 0.455 17 S N -0.346 115.321 115.700 -0.056 0.000 2.614 17 S HA 0.034 4.554 4.470 0.083 0.000 0.265 17 S C 0.566 175.028 174.600 -0.230 0.000 1.303 17 S CA -0.224 57.695 58.200 -0.468 0.000 1.000 17 S CB 1.095 63.911 63.200 -0.639 0.000 0.935 17 S HN 0.332 nan 8.310 nan 0.000 0.551 18 D N -1.079 119.171 120.400 -0.249 0.000 2.349 18 D HA 0.234 4.924 4.640 0.083 0.000 0.214 18 D C 1.352 177.592 176.300 -0.100 0.000 1.063 18 D CA 0.418 54.346 54.000 -0.120 0.000 0.847 18 D CB -0.527 40.224 40.800 -0.081 0.000 0.933 18 D HN 1.108 nan 8.370 nan 0.000 0.513 19 G N 0.293 109.018 108.800 -0.126 0.000 2.217 19 G HA2 -0.328 3.682 3.960 0.083 0.000 0.246 19 G HA3 -0.328 3.682 3.960 0.083 0.000 0.246 19 G C 0.990 175.846 174.900 -0.073 0.000 0.990 19 G CA 0.569 45.620 45.100 -0.083 0.000 0.627 19 G HN 0.783 nan 8.290 nan 0.000 0.522 20 S N -0.192 115.457 115.700 -0.085 0.000 2.572 20 S HA 0.479 4.999 4.470 0.083 0.000 0.228 20 S C 1.856 176.418 174.600 -0.064 0.000 0.963 20 S CA 1.130 59.294 58.200 -0.059 0.000 0.939 20 S CB 0.555 63.730 63.200 -0.043 0.000 0.804 20 S HN 2.325 nan 8.310 nan 0.000 0.480 21 G N 0.063 108.801 108.800 -0.103 0.000 2.143 21 G HA2 -0.237 3.773 3.960 0.083 0.000 0.249 21 G HA3 -0.237 3.773 3.960 0.083 0.000 0.249 21 G C 0.145 174.970 174.900 -0.126 0.000 0.981 21 G CA -0.055 44.989 45.100 -0.095 0.000 0.665 21 G HN 0.674 nan 8.290 nan 0.000 0.528 22 C N -1.422 117.742 119.300 -0.226 0.000 2.973 22 C HA 0.895 5.405 4.460 0.083 0.000 0.329 22 C C -0.679 174.065 174.990 -0.411 0.000 1.327 22 C CA -1.117 57.813 59.018 -0.146 0.000 1.632 22 C CB 1.449 29.177 27.740 -0.020 0.000 2.098 22 C HN 0.353 nan 8.230 nan 0.000 0.469 23 Y N 0.383 120.732 120.300 0.081 0.000 2.346 23 Y HA 0.389 4.999 4.550 0.100 0.000 0.332 23 Y C 0.465 176.453 175.900 0.146 0.000 0.985 23 Y CA -0.334 57.840 58.100 0.123 0.000 1.112 23 Y CB 1.322 39.891 38.460 0.181 0.000 1.170 23 Y HN 0.596 nan 8.280 nan 0.000 0.447 24 S N 3.761 119.598 115.700 0.228 0.000 2.568 24 S HA 0.309 4.829 4.470 0.083 0.000 0.282 24 S C 0.018 174.756 174.600 0.230 0.000 1.338 24 S CA -0.446 57.855 58.200 0.169 0.000 1.045 24 S CB 0.263 63.535 63.200 0.119 0.000 0.873 24 S HN 0.437 nan 8.310 nan 0.000 0.516 25 L N 2.710 123.988 121.223 0.092 0.000 2.387 25 L HA 0.412 4.802 4.340 0.083 0.000 0.266 25 L C -2.256 174.648 176.870 0.057 0.000 1.059 25 L CA -2.622 52.203 54.840 -0.025 0.000 0.801 25 L CB 0.283 42.256 42.059 -0.143 0.000 1.223 25 L HN 0.322 nan 8.230 nan 0.000 0.456 26 P HA -0.043 nan 4.420 nan 0.000 0.261 26 P C 0.104 177.434 177.300 0.049 0.000 1.183 26 P CA 0.255 63.409 63.100 0.090 0.000 0.761 26 P CB 0.547 32.300 31.700 0.089 0.000 0.785 27 S N 1.607 117.341 115.700 0.057 0.000 2.548 27 S HA 0.085 4.605 4.470 0.083 0.000 0.215 27 S C 0.497 175.121 174.600 0.039 0.000 0.976 27 S CA 0.139 58.363 58.200 0.041 0.000 0.908 27 S CB -0.113 63.112 63.200 0.041 0.000 0.781 27 S HN 0.481 nan 8.310 nan 0.000 0.519 28 Q N -0.020 119.809 119.800 0.048 0.000 2.456 28 Q HA 0.384 4.774 4.340 0.083 0.000 0.284 28 Q C -2.523 173.510 176.000 0.054 0.000 1.061 28 Q CA -2.141 53.691 55.803 0.048 0.000 0.799 28 Q CB 2.013 30.784 28.738 0.055 0.000 1.445 28 Q HN -0.042 nan 8.270 nan 0.000 0.411 29 P HA -0.011 nan 4.420 nan 0.000 0.223 29 P C -0.132 177.212 177.300 0.073 0.000 1.151 29 P CA 0.690 63.821 63.100 0.052 0.000 0.787 29 P CB 0.386 32.109 31.700 0.038 0.000 0.788 30 C N -0.586 118.766 119.300 0.087 0.000 2.880 30 C HA 0.580 5.090 4.460 0.083 0.000 0.320 30 C C -1.575 173.499 174.990 0.140 0.000 1.176 30 C CA -0.523 58.570 59.018 0.125 0.000 1.390 30 C CB 0.195 28.011 27.740 0.126 0.000 1.846 30 C HN 0.051 nan 8.230 nan 0.000 0.478 31 N N 1.998 120.789 118.700 0.151 0.000 2.242 31 N HA 0.391 5.181 4.740 0.083 0.000 0.292 31 N C -1.689 173.843 175.510 0.036 0.000 1.125 31 N CA -0.560 52.551 53.050 0.102 0.000 0.783 31 N CB 1.746 40.265 38.487 0.053 0.000 1.558 31 N HN 0.769 nan 8.380 nan 0.000 0.472 32 E N 1.403 121.523 120.200 -0.133 0.000 2.070 32 E HA 0.104 4.504 4.350 0.083 0.000 0.282 32 E C 0.745 177.195 176.600 -0.249 0.000 1.104 32 E CA -0.396 55.692 56.400 -0.519 0.000 0.876 32 E CB 0.548 29.825 29.700 -0.704 0.000 1.055 32 E HN 0.584 nan 8.360 nan 0.000 0.401 33 V N 1.208 121.004 119.914 -0.196 0.000 2.725 33 V HA 0.100 4.270 4.120 0.083 0.000 0.247 33 V C 0.777 176.819 176.094 -0.086 0.000 1.058 33 V CA 1.121 63.365 62.300 -0.093 0.000 1.080 33 V CB -0.148 31.648 31.823 -0.045 0.000 0.713 33 V HN 0.647 nan 8.190 nan 0.000 0.465 34 T N -3.858 110.627 114.554 -0.116 0.000 2.843 34 T HA 0.591 4.991 4.350 0.083 0.000 0.302 34 T C -3.418 171.208 174.700 -0.122 0.000 1.232 34 T CA -1.924 60.128 62.100 -0.080 0.000 1.009 34 T CB 1.548 70.403 68.868 -0.021 0.000 1.254 34 T HN 0.048 nan 8.240 nan 0.000 0.504 35 P HA 0.213 nan 4.420 nan 0.000 0.261 35 P C 0.204 177.454 177.300 -0.084 0.000 1.183 35 P CA 0.290 63.339 63.100 -0.085 0.000 0.761 35 P CB 0.031 31.708 31.700 -0.037 0.000 0.785 36 R N 0.745 121.179 120.500 -0.111 0.000 3.989 36 R HA -0.182 4.208 4.340 0.083 0.000 0.377 36 R C -0.206 176.095 176.300 0.002 0.000 1.158 36 R CA 0.639 56.741 56.100 0.003 0.000 1.035 36 R CB -2.349 27.974 30.300 0.038 0.000 1.557 36 R HN 0.488 nan 8.270 nan 0.000 0.551 37 I N 0.916 121.391 120.570 -0.157 0.000 2.389 37 I HA 0.351 4.571 4.170 0.083 0.000 0.288 37 I C -0.325 175.670 176.117 -0.204 0.000 0.999 37 I CA -0.885 60.363 61.300 -0.087 0.000 1.129 37 I CB 1.103 39.043 38.000 -0.101 0.000 1.288 37 I HN -0.144 nan 8.210 nan 0.000 0.444 38 Y N 4.959 125.260 120.300 0.002 0.000 2.409 38 Y HA 0.603 5.198 4.550 0.076 0.000 0.339 38 Y C -0.049 175.873 175.900 0.037 0.000 1.033 38 Y CA -0.965 57.150 58.100 0.025 0.000 1.094 38 Y CB 1.987 40.469 38.460 0.037 0.000 1.210 38 Y HN 0.151 nan 8.280 nan 0.000 0.456 39 V N 2.418 122.434 119.914 0.170 0.000 2.495 39 V HA 0.942 5.112 4.120 0.083 0.000 0.298 39 V C 0.098 176.285 176.094 0.156 0.000 1.031 39 V CA -0.400 61.982 62.300 0.137 0.000 0.871 39 V CB 1.382 33.253 31.823 0.080 0.000 0.988 39 V HN 0.974 nan 8.190 nan 0.000 0.432 40 G N 3.402 112.304 108.800 0.169 0.000 2.663 40 G HA2 0.535 4.545 3.960 0.083 0.000 0.299 40 G HA3 0.535 4.545 3.960 0.083 0.000 0.299 40 G C -1.293 173.701 174.900 0.156 0.000 1.372 40 G CA -0.665 44.524 45.100 0.148 0.000 0.781 40 G HN 0.735 nan 8.290 nan 0.000 0.491 41 N N -1.349 117.410 118.700 0.098 0.000 2.643 41 N HA 0.599 5.389 4.740 0.083 0.000 0.305 41 N C 1.331 176.852 175.510 0.018 0.000 1.283 41 N CA 0.165 53.264 53.050 0.083 0.000 0.946 41 N CB 0.929 39.446 38.487 0.050 0.000 1.149 41 N HN 0.735 nan 8.380 nan 0.000 0.600 42 A N -0.475 122.355 122.820 0.017 0.000 1.969 42 A HA -0.094 4.276 4.320 0.083 0.000 0.218 42 A C 2.101 179.630 177.584 -0.092 0.000 1.169 42 A CA 1.951 53.962 52.037 -0.044 0.000 0.635 42 A CB -1.279 17.721 19.000 -0.000 0.000 0.810 42 A HN 0.818 nan 8.150 nan 0.000 0.445 43 S N -0.783 114.891 115.700 -0.044 0.000 2.387 43 S HA -0.081 4.439 4.470 0.083 0.000 0.226 43 S C 1.830 176.411 174.600 -0.031 0.000 1.026 43 S CA 1.207 59.390 58.200 -0.029 0.000 0.972 43 S CB -0.752 62.444 63.200 -0.006 0.000 0.814 43 S HN 0.421 nan 8.310 nan 0.000 0.477 44 V N 2.051 121.944 119.914 -0.036 0.000 2.453 44 V HA 0.068 4.238 4.120 0.083 0.000 0.247 44 V C 2.852 178.921 176.094 -0.042 0.000 1.048 44 V CA 1.622 63.910 62.300 -0.021 0.000 1.049 44 V CB -1.046 30.779 31.823 0.003 0.000 0.672 44 V HN 0.627 nan 8.190 nan 0.000 0.457 45 A N -1.008 121.706 122.820 -0.176 0.000 1.978 45 A HA -0.256 4.114 4.320 0.083 0.000 0.220 45 A C 1.992 179.576 177.584 0.001 0.000 1.170 45 A CA 1.921 53.813 52.037 -0.241 0.000 0.636 45 A CB -0.404 18.021 19.000 -0.959 0.000 0.810 45 A HN 0.705 nan 8.150 nan 0.000 0.448 46 Q N -0.882 118.886 119.800 -0.053 0.000 2.280 46 Q HA 0.046 4.436 4.340 0.083 0.000 0.202 46 Q C -0.586 175.528 176.000 0.191 0.000 0.903 46 Q CA -0.045 55.783 55.803 0.042 0.000 0.948 46 Q CB 0.347 29.029 28.738 -0.094 0.000 1.058 46 Q HN 0.461 nan 8.270 nan 0.000 0.493 47 D N 0.471 120.945 120.400 0.124 0.000 2.485 47 D HA 0.178 4.868 4.640 0.083 0.000 0.256 47 D C 0.600 176.951 176.300 0.084 0.000 1.141 47 D CA -0.238 53.811 54.000 0.082 0.000 0.942 47 D CB 0.136 40.961 40.800 0.041 0.000 1.003 47 D HN 0.096 nan 8.370 nan 0.000 0.507 48 I N 2.616 123.230 120.570 0.073 0.000 2.226 48 I HA -0.150 4.070 4.170 0.083 0.000 0.245 48 I C -0.707 175.426 176.117 0.027 0.000 1.100 48 I CA 0.836 62.171 61.300 0.059 0.000 1.374 48 I CB -0.751 37.221 38.000 -0.047 0.000 1.057 48 I HN 0.295 nan 8.210 nan 0.000 0.413 49 P HA -0.216 nan 4.420 nan 0.000 0.216 49 P C 1.502 178.804 177.300 0.002 0.000 1.150 49 P CA 1.472 64.570 63.100 -0.003 0.000 0.837 49 P CB -0.050 31.645 31.700 -0.010 0.000 0.786 50 K N -0.029 120.376 120.400 0.008 0.000 2.057 50 K HA -0.131 4.239 4.320 0.083 0.000 0.207 50 K C 2.004 178.595 176.600 -0.015 0.000 1.049 50 K CA 1.209 57.496 56.287 0.001 0.000 0.931 50 K CB -0.654 31.850 32.500 0.007 0.000 0.714 50 K HN 0.060 nan 8.250 nan 0.000 0.440 51 L N 0.719 121.944 121.223 0.003 0.000 2.042 51 L HA -0.243 4.147 4.340 0.083 0.000 0.210 51 L C 2.650 179.501 176.870 -0.032 0.000 1.076 51 L CA 1.514 56.346 54.840 -0.014 0.000 0.749 51 L CB -0.477 41.620 42.059 0.064 0.000 0.893 51 L HN 0.328 nan 8.230 nan 0.000 0.432 52 Q N -0.232 119.565 119.800 -0.005 0.000 2.084 52 Q HA -0.179 4.211 4.340 0.083 0.000 0.202 52 Q C 2.230 178.218 176.000 -0.020 0.000 0.978 52 Q CA 1.129 56.926 55.803 -0.009 0.000 0.844 52 Q CB -0.011 28.727 28.738 -0.001 0.000 0.898 52 Q HN 0.327 nan 8.270 nan 0.000 0.426 53 K N 0.765 121.153 120.400 -0.020 0.000 2.147 53 K HA -0.097 4.273 4.320 0.083 0.000 0.205 53 K C 1.931 178.514 176.600 -0.028 0.000 1.049 53 K CA 0.939 57.216 56.287 -0.017 0.000 0.936 53 K CB -0.307 32.187 32.500 -0.009 0.000 0.722 53 K HN 0.277 nan 8.250 nan 0.000 0.446 54 L N -0.003 121.180 121.223 -0.066 0.000 2.376 54 L HA -0.010 4.380 4.340 0.083 0.000 0.219 54 L C 0.984 177.785 176.870 -0.114 0.000 1.133 54 L CA 0.707 55.474 54.840 -0.122 0.000 0.816 54 L CB -0.465 41.426 42.059 -0.280 0.000 0.933 54 L HN 0.444 nan 8.230 nan 0.000 0.449 55 G N 0.595 109.351 108.800 -0.073 0.000 2.160 55 G HA2 -0.242 3.768 3.960 0.083 0.000 0.244 55 G HA3 -0.242 3.768 3.960 0.083 0.000 0.244 55 G C 0.219 175.088 174.900 -0.051 0.000 1.022 55 G CA -0.399 44.677 45.100 -0.040 0.000 0.741 55 G HN 0.134 nan 8.290 nan 0.000 0.508 56 I N 1.776 122.288 120.570 -0.097 0.000 2.598 56 I HA 0.150 4.370 4.170 0.083 0.000 0.284 56 I C 1.882 177.993 176.117 -0.010 0.000 1.140 56 I CA 1.382 62.637 61.300 -0.075 0.000 1.420 56 I CB 0.542 38.479 38.000 -0.105 0.000 1.387 56 I HN 0.368 nan 8.210 nan 0.000 0.553 57 T N 2.238 116.818 114.554 0.044 0.000 2.990 57 T HA 0.161 4.561 4.350 0.083 0.000 0.249 57 T C 0.389 175.010 174.700 -0.132 0.000 1.039 57 T CA 0.224 62.335 62.100 0.019 0.000 1.036 57 T CB 0.081 69.033 68.868 0.140 0.000 0.994 57 T HN 0.573 nan 8.240 nan 0.000 0.489 58 H N -0.407 118.637 119.070 -0.043 0.000 2.771 58 H HA 0.739 5.344 4.556 0.081 0.000 0.361 58 H C -1.506 173.869 175.328 0.078 0.000 1.108 58 H CA -0.710 55.331 56.048 -0.010 0.000 1.201 58 H CB 2.291 31.912 29.762 -0.236 0.000 1.681 58 H HN 0.030 nan 8.280 nan 0.000 0.534 59 V N 3.318 123.371 119.914 0.232 0.000 2.525 59 V HA 0.205 4.375 4.120 0.083 0.000 0.299 59 V C -1.062 175.034 176.094 0.002 0.000 1.034 59 V CA -0.698 61.670 62.300 0.113 0.000 0.863 59 V CB 1.985 33.746 31.823 -0.105 0.000 0.999 59 V HN 0.467 nan 8.190 nan 0.000 0.423 60 L N 5.374 126.593 121.223 -0.007 0.000 2.277 60 L HA 0.564 4.954 4.340 0.083 0.000 0.284 60 L C -0.032 176.620 176.870 -0.363 0.000 1.028 60 L CA -0.134 54.497 54.840 -0.348 0.000 0.835 60 L CB 0.968 42.923 42.059 -0.173 0.000 1.215 60 L HN 0.659 nan 8.230 nan 0.000 0.425 61 N N 4.002 122.405 118.700 -0.495 0.000 2.415 61 N HA 0.281 5.071 4.740 0.083 0.000 0.246 61 N C 0.397 175.636 175.510 -0.452 0.000 1.078 61 N CA 0.366 53.089 53.050 -0.544 0.000 0.942 61 N CB 1.455 39.910 38.487 -0.054 0.000 1.140 61 N HN 0.670 nan 8.380 nan 0.000 0.501 62 A N 2.735 125.273 122.820 -0.471 0.000 2.337 62 A HA 0.429 4.799 4.320 0.083 0.000 0.227 62 A C 0.924 178.339 177.584 -0.282 0.000 1.259 62 A CA 0.286 52.121 52.037 -0.338 0.000 0.870 62 A CB -0.047 18.791 19.000 -0.270 0.000 0.927 62 A HN 0.643 nan 8.150 nan 0.000 0.497 63 A N -0.111 122.569 122.820 -0.233 0.000 2.674 63 A HA 0.403 4.773 4.320 0.083 0.000 0.286 63 A C 0.064 177.680 177.584 0.053 0.000 0.980 63 A CA -0.247 51.728 52.037 -0.103 0.000 1.028 63 A CB -0.236 18.693 19.000 -0.117 0.000 1.199 63 A HN 0.451 nan 8.150 nan 0.000 0.499 64 E N 0.617 120.809 120.200 -0.013 0.000 2.376 64 E HA 0.441 4.841 4.350 0.083 0.000 0.266 64 E C 0.551 177.127 176.600 -0.040 0.000 1.009 64 E CA 0.947 57.360 56.400 0.022 0.000 0.902 64 E CB 0.470 30.179 29.700 0.014 0.000 0.972 64 E HN 0.714 nan 8.360 nan 0.000 0.439 65 G N 3.241 112.005 108.800 -0.060 0.000 2.343 65 G HA2 -0.006 4.004 3.960 0.083 0.000 0.289 65 G HA3 -0.006 4.004 3.960 0.083 0.000 0.289 65 G C -0.323 174.509 174.900 -0.113 0.000 1.295 65 G CA -0.705 44.245 45.100 -0.250 0.000 0.869 65 G HN 0.514 nan 8.290 nan 0.000 0.522 66 R N -0.451 119.958 120.500 -0.151 0.000 2.437 66 R HA 0.326 4.716 4.340 0.083 0.000 0.257 66 R C 1.426 177.764 176.300 0.062 0.000 0.927 66 R CA 0.561 56.646 56.100 -0.024 0.000 1.078 66 R CB 0.893 31.174 30.300 -0.031 0.000 1.161 66 R HN 0.636 nan 8.270 nan 0.000 0.529 67 S N 0.232 116.021 115.700 0.148 0.000 2.681 67 S HA 0.054 4.574 4.470 0.083 0.000 0.270 67 S C 0.996 175.724 174.600 0.213 0.000 1.209 67 S CA -0.801 57.550 58.200 0.250 0.000 0.988 67 S CB 0.587 63.984 63.200 0.328 0.000 1.006 67 S HN 0.292 nan 8.310 nan 0.000 0.558 68 F N 0.086 120.074 119.950 0.062 0.000 2.583 68 F HA 0.267 4.856 4.527 0.104 0.000 0.297 68 F C 1.308 177.100 175.800 -0.014 0.000 1.131 68 F CA 0.414 58.426 58.000 0.020 0.000 1.467 68 F CB -0.467 38.536 39.000 0.006 0.000 1.097 68 F HN 0.289 nan 8.300 nan 0.000 0.586 69 M N 0.232 119.362 119.600 -0.785 0.000 2.419 69 M HA 0.232 4.762 4.480 0.083 0.000 0.252 69 M C -0.697 175.222 176.300 -0.636 0.000 1.143 69 M CA 0.146 54.957 55.300 -0.815 0.000 0.985 69 M CB -1.303 30.718 32.600 -0.964 0.000 1.489 69 M HN 0.216 nan 8.290 nan 0.000 0.484 70 H N -1.625 117.333 119.070 -0.186 0.000 2.812 70 H HA 0.661 5.274 4.556 0.095 0.000 0.355 70 H C -0.650 174.644 175.328 -0.057 0.000 1.207 70 H CA -0.757 55.223 56.048 -0.113 0.000 1.217 70 H CB 1.908 31.613 29.762 -0.094 0.000 1.874 70 H HN -0.216 nan 8.280 nan 0.000 0.581 71 V N 1.090 121.076 119.914 0.121 0.000 2.350 71 V HA 0.148 4.318 4.120 0.083 0.000 0.285 71 V C 0.137 176.260 176.094 0.049 0.000 1.014 71 V CA -0.724 61.624 62.300 0.081 0.000 0.831 71 V CB 1.171 33.100 31.823 0.177 0.000 1.000 71 V HN 0.788 nan 8.190 nan 0.000 0.433 72 N N 3.515 122.207 118.700 -0.013 0.000 3.091 72 N HA 0.085 4.875 4.740 0.083 0.000 0.301 72 N C 0.423 175.860 175.510 -0.122 0.000 1.325 72 N CA -0.203 52.822 53.050 -0.042 0.000 1.143 72 N CB 0.281 38.750 38.487 -0.030 0.000 1.450 72 N HN 0.884 nan 8.380 nan 0.000 0.542 73 T N -1.409 113.066 114.554 -0.132 0.000 2.910 73 T HA 0.569 4.969 4.350 0.083 0.000 0.279 73 T C -0.218 174.376 174.700 -0.177 0.000 0.989 73 T CA -0.756 61.178 62.100 -0.276 0.000 0.968 73 T CB 1.655 70.317 68.868 -0.342 0.000 1.135 73 T HN 0.427 nan 8.240 nan 0.000 0.562 74 N N -1.842 116.631 118.700 -0.378 0.000 3.261 74 N HA 0.505 5.295 4.740 0.083 0.000 0.248 74 N C 0.681 175.829 175.510 -0.604 0.000 1.498 74 N CA -0.441 52.362 53.050 -0.412 0.000 0.884 74 N CB 0.474 38.897 38.487 -0.108 0.000 1.428 74 N HN 0.716 nan 8.380 nan 0.000 0.517 75 A N 0.333 122.972 122.820 -0.302 0.000 1.908 75 A HA -0.185 4.185 4.320 0.083 0.000 0.218 75 A C 1.507 179.107 177.584 0.026 0.000 1.181 75 A CA 1.862 53.873 52.037 -0.044 0.000 0.627 75 A CB -1.388 17.685 19.000 0.121 0.000 0.818 75 A HN 0.756 nan 8.150 nan 0.000 0.445 76 N N -1.620 117.079 118.700 -0.003 0.000 2.205 76 N HA -0.164 4.626 4.740 0.083 0.000 0.186 76 N C 1.505 176.997 175.510 -0.030 0.000 1.015 76 N CA 1.272 54.321 53.050 -0.002 0.000 0.862 76 N CB -0.283 38.200 38.487 -0.005 0.000 0.986 76 N HN 0.556 nan 8.380 nan 0.000 0.429 77 F N 0.651 120.466 119.950 -0.224 0.000 2.202 77 F HA -0.204 4.377 4.527 0.090 0.000 0.301 77 F C 1.002 176.529 175.800 -0.456 0.000 1.082 77 F CA 1.399 59.173 58.000 -0.377 0.000 1.313 77 F CB -0.042 38.636 39.000 -0.537 0.000 1.024 77 F HN 0.076 nan 8.300 nan 0.000 0.495 78 Y N 0.018 120.319 120.300 0.002 0.000 2.457 78 Y HA 0.197 4.795 4.550 0.080 0.000 0.263 78 Y C 0.813 176.684 175.900 -0.049 0.000 1.164 78 Y CA -0.339 57.750 58.100 -0.019 0.000 1.274 78 Y CB -0.516 38.005 38.460 0.100 0.000 1.097 78 Y HN -0.208 nan 8.280 nan 0.000 0.523 79 K N 1.583 122.003 120.400 0.032 0.000 2.451 79 K HA -0.075 4.295 4.320 0.083 0.000 0.280 79 K C 0.048 176.639 176.600 -0.016 0.000 1.020 79 K CA 0.702 57.000 56.287 0.018 0.000 1.008 79 K CB 0.075 32.572 32.500 -0.004 0.000 0.917 79 K HN 0.263 nan 8.250 nan 0.000 0.478 80 D N 1.590 121.992 120.400 0.003 0.000 3.076 80 D HA -0.176 4.514 4.640 0.083 0.000 0.218 80 D C 0.451 176.742 176.300 -0.016 0.000 1.156 80 D CA 1.557 55.550 54.000 -0.011 0.000 0.921 80 D CB -1.336 39.448 40.800 -0.026 0.000 1.113 80 D HN 0.632 nan 8.370 nan 0.000 0.418 81 S N -1.316 114.388 115.700 0.007 0.000 2.503 81 S HA 0.341 4.861 4.470 0.083 0.000 0.217 81 S C 1.821 176.438 174.600 0.028 0.000 0.999 81 S CA 1.137 59.348 58.200 0.018 0.000 0.914 81 S CB 0.976 64.218 63.200 0.069 0.000 0.782 81 S HN 0.872 nan 8.310 nan 0.000 0.520 82 G N 1.178 109.994 108.800 0.027 0.000 2.162 82 G HA2 -0.235 3.775 3.960 0.083 0.000 0.260 82 G HA3 -0.235 3.775 3.960 0.083 0.000 0.260 82 G C -0.015 174.876 174.900 -0.015 0.000 0.976 82 G CA 0.349 45.452 45.100 0.005 0.000 0.655 82 G HN 0.600 nan 8.290 nan 0.000 0.533 83 I N 1.617 122.199 120.570 0.021 0.000 2.365 83 I HA 0.320 4.540 4.170 0.083 0.000 0.291 83 I C 0.558 176.643 176.117 -0.053 0.000 1.004 83 I CA -0.442 60.836 61.300 -0.037 0.000 1.311 83 I CB 1.508 39.516 38.000 0.013 0.000 1.401 83 I HN -0.019 nan 8.210 nan 0.000 0.491 84 T N 5.744 120.186 114.554 -0.186 0.000 2.780 84 T HA 0.237 4.637 4.350 0.083 0.000 0.294 84 T C -0.779 173.998 174.700 0.128 0.000 0.949 84 T CA -0.031 62.018 62.100 -0.084 0.000 1.074 84 T CB 0.322 68.995 68.868 -0.325 0.000 0.910 84 T HN 0.310 nan 8.240 nan 0.000 0.501 85 Y N 3.776 124.107 120.300 0.051 0.000 2.377 85 Y HA 0.674 5.275 4.550 0.084 0.000 0.339 85 Y C -1.238 174.619 175.900 -0.072 0.000 1.011 85 Y CA -1.447 56.638 58.100 -0.025 0.000 1.093 85 Y CB 1.064 39.507 38.460 -0.029 0.000 1.201 85 Y HN 0.526 nan 8.280 nan 0.000 0.455 86 L N 5.103 125.665 121.223 -1.100 0.000 2.408 86 L HA 0.881 5.271 4.340 0.083 0.000 0.268 86 L C -0.732 175.384 176.870 -1.256 0.000 0.986 86 L CA -0.299 53.894 54.840 -1.079 0.000 0.820 86 L CB 2.271 43.558 42.059 -1.287 0.000 1.303 86 L HN 0.782 nan 8.230 nan 0.000 0.411 87 G N 4.671 113.052 108.800 -0.699 0.000 2.416 87 G HA2 0.698 4.708 3.960 0.083 0.000 0.329 87 G HA3 0.698 4.708 3.960 0.083 0.000 0.329 87 G C -1.310 173.441 174.900 -0.249 0.000 1.173 87 G CA -0.443 44.425 45.100 -0.386 0.000 0.929 87 G HN 0.573 nan 8.290 nan 0.000 0.475 88 I N 1.340 121.747 120.570 -0.272 0.000 2.439 88 I HA 0.244 4.464 4.170 0.083 0.000 0.285 88 I C -0.031 175.906 176.117 -0.299 0.000 1.021 88 I CA -0.685 60.415 61.300 -0.333 0.000 1.091 88 I CB 2.377 40.069 38.000 -0.512 0.000 1.242 88 I HN 0.327 nan 8.210 nan 0.000 0.439 89 K N 6.012 126.285 120.400 -0.211 0.000 2.480 89 K HA 0.441 4.811 4.320 0.083 0.000 0.241 89 K C 0.038 176.474 176.600 -0.273 0.000 1.261 89 K CA -0.208 55.986 56.287 -0.156 0.000 1.193 89 K CB 0.356 32.811 32.500 -0.074 0.000 1.598 89 K HN 0.601 nan 8.250 nan 0.000 0.278 90 A N 2.238 124.772 122.820 -0.476 0.000 2.316 90 A HA 0.302 4.672 4.320 0.083 0.000 0.284 90 A C -0.175 176.952 177.584 -0.761 0.000 1.115 90 A CA -0.783 50.598 52.037 -1.094 0.000 0.812 90 A CB 0.457 18.949 19.000 -0.848 0.000 1.064 90 A HN 0.437 nan 8.150 nan 0.000 0.489 91 N N 1.174 119.229 118.700 -1.075 0.000 2.443 91 N HA 0.216 5.006 4.740 0.083 0.000 0.295 91 N C -1.188 174.194 175.510 -0.214 0.000 1.076 91 N CA -0.366 52.444 53.050 -0.400 0.000 0.919 91 N CB 1.637 40.052 38.487 -0.120 0.000 1.176 91 N HN 0.668 nan 8.380 nan 0.000 0.487 92 D N 0.992 121.292 120.400 -0.167 0.000 2.608 92 D HA 0.080 4.770 4.640 0.083 0.000 0.224 92 D C -0.499 175.678 176.300 -0.205 0.000 1.123 92 D CA -0.118 53.812 54.000 -0.117 0.000 1.030 92 D CB -0.279 40.449 40.800 -0.121 0.000 1.093 92 D HN 0.494 nan 8.370 nan 0.000 0.497 93 T N -1.771 112.669 114.554 -0.189 0.000 2.896 93 T HA 0.252 4.652 4.350 0.083 0.000 0.297 93 T C 0.945 175.507 174.700 -0.230 0.000 1.108 93 T CA -0.796 61.208 62.100 -0.161 0.000 1.004 93 T CB 1.635 70.501 68.868 -0.003 0.000 1.159 93 T HN 0.076 nan 8.240 nan 0.000 0.499 94 Q N -0.118 119.572 119.800 -0.184 0.000 2.364 94 Q HA -0.098 4.292 4.340 0.083 0.000 0.209 94 Q C 1.201 177.198 176.000 -0.005 0.000 0.977 94 Q CA 1.392 57.111 55.803 -0.141 0.000 0.885 94 Q CB -0.006 28.677 28.738 -0.091 0.000 0.941 94 Q HN 0.705 nan 8.270 nan 0.000 0.464 95 E N -0.347 119.877 120.200 0.040 0.000 2.299 95 E HA -0.008 4.392 4.350 0.083 0.000 0.193 95 E C -0.268 176.410 176.600 0.129 0.000 0.998 95 E CA 0.045 56.489 56.400 0.073 0.000 0.851 95 E CB 0.113 29.850 29.700 0.063 0.000 0.795 95 E HN 0.140 nan 8.360 nan 0.000 0.492 96 F N 1.877 121.894 119.950 0.111 0.000 2.472 96 F HA 0.143 4.729 4.527 0.097 0.000 0.364 96 F C 0.511 176.447 175.800 0.227 0.000 1.090 96 F CA -0.702 57.407 58.000 0.183 0.000 1.188 96 F CB 0.430 39.578 39.000 0.246 0.000 1.105 96 F HN -0.213 nan 8.300 nan 0.000 0.536 97 N N 6.328 124.741 118.700 -0.478 0.000 3.050 97 N HA -0.007 4.783 4.740 0.083 0.000 0.289 97 N C 0.928 176.262 175.510 -0.293 0.000 1.209 97 N CA 0.041 52.903 53.050 -0.314 0.000 1.154 97 N CB -0.125 38.170 38.487 -0.320 0.000 1.444 97 N HN 0.777 nan 8.380 nan 0.000 0.529 98 L N 1.936 123.154 121.223 -0.009 0.000 2.191 98 L HA -0.108 4.282 4.340 0.083 0.000 0.212 98 L C 2.210 178.810 176.870 -0.451 0.000 1.103 98 L CA 1.536 56.377 54.840 0.002 0.000 0.769 98 L CB -0.842 41.021 42.059 -0.325 0.000 0.908 98 L HN 0.580 nan 8.230 nan 0.000 0.438 99 S N -0.765 114.408 115.700 -0.878 0.000 2.419 99 S HA -0.172 4.347 4.470 0.083 0.000 0.235 99 S C 2.118 176.249 174.600 -0.781 0.000 1.019 99 S CA 0.821 58.049 58.200 -1.619 0.000 0.982 99 S CB -0.832 61.790 63.200 -0.963 0.000 0.789 99 S HN 0.469 nan 8.310 nan 0.000 0.490 100 A N -0.010 122.537 122.820 -0.456 0.000 2.131 100 A HA 0.047 4.417 4.320 0.083 0.000 0.220 100 A C 1.569 178.897 177.584 -0.428 0.000 1.158 100 A CA 1.106 52.899 52.037 -0.407 0.000 0.665 100 A CB -0.795 17.924 19.000 -0.469 0.000 0.795 100 A HN 0.742 nan 8.150 nan 0.000 0.460 101 Y N -2.977 117.215 120.300 -0.179 0.000 2.467 101 Y HA 0.202 4.812 4.550 0.100 0.000 0.250 101 Y C 1.497 177.471 175.900 0.124 0.000 1.155 101 Y CA -0.607 57.482 58.100 -0.019 0.000 1.249 101 Y CB 0.167 38.638 38.460 0.018 0.000 1.146 101 Y HN 0.254 nan 8.280 nan 0.000 0.524 102 F N 0.870 120.877 119.950 0.095 0.000 2.126 102 F HA -0.202 4.362 4.527 0.062 0.000 0.299 102 F C 2.323 178.163 175.800 0.066 0.000 1.096 102 F CA 1.433 59.471 58.000 0.063 0.000 1.255 102 F CB -0.862 38.155 39.000 0.029 0.000 0.997 102 F HN 0.130 nan 8.300 nan 0.000 0.479 103 E N 0.231 120.573 120.200 0.236 0.000 2.028 103 E HA -0.155 4.245 4.350 0.083 0.000 0.191 103 E C 2.371 179.054 176.600 0.139 0.000 0.988 103 E CA 1.110 57.598 56.400 0.147 0.000 0.799 103 E CB -0.135 29.614 29.700 0.081 0.000 0.755 103 E HN 0.112 nan 8.360 nan 0.000 0.447 104 R N -0.219 120.357 120.500 0.126 0.000 2.112 104 R HA -0.205 4.185 4.340 0.083 0.000 0.242 104 R C 2.296 178.695 176.300 0.165 0.000 1.137 104 R CA 1.955 58.133 56.100 0.130 0.000 0.944 104 R CB -0.602 29.775 30.300 0.128 0.000 0.857 104 R HN 0.280 nan 8.270 nan 0.000 0.435 105 A N 0.181 123.113 122.820 0.187 0.000 1.902 105 A HA -0.105 4.265 4.320 0.083 0.000 0.217 105 A C 2.302 179.997 177.584 0.187 0.000 1.181 105 A CA 1.734 53.871 52.037 0.166 0.000 0.623 105 A CB -0.844 18.245 19.000 0.148 0.000 0.818 105 A HN 0.474 nan 8.150 nan 0.000 0.443 106 A N -0.158 122.787 122.820 0.209 0.000 1.933 106 A HA -0.165 4.205 4.320 0.083 0.000 0.218 106 A C 1.761 179.480 177.584 0.225 0.000 1.175 106 A CA 1.891 54.103 52.037 0.292 0.000 0.628 106 A CB -0.553 18.604 19.000 0.262 0.000 0.814 106 A HN 0.445 nan 8.150 nan 0.000 0.444 107 D N -1.218 119.284 120.400 0.170 0.000 2.144 107 D HA -0.111 4.579 4.640 0.083 0.000 0.199 107 D C 1.563 177.929 176.300 0.111 0.000 0.984 107 D CA 1.048 55.124 54.000 0.127 0.000 0.834 107 D CB -0.373 40.497 40.800 0.116 0.000 0.955 107 D HN 0.458 nan 8.370 nan 0.000 0.465 108 F N 1.086 121.031 119.950 -0.008 0.000 2.146 108 F HA -0.066 4.510 4.527 0.081 0.000 0.298 108 F C 2.147 177.863 175.800 -0.139 0.000 1.096 108 F CA 0.986 58.955 58.000 -0.051 0.000 1.275 108 F CB -0.200 38.774 39.000 -0.044 0.000 1.008 108 F HN -0.131 nan 8.300 nan 0.000 0.480 109 I N 0.014 120.514 120.570 -0.117 0.000 2.226 109 I HA -0.289 3.931 4.170 0.083 0.000 0.245 109 I C 1.937 177.823 176.117 -0.385 0.000 1.100 109 I CA 1.900 62.965 61.300 -0.391 0.000 1.374 109 I CB -0.516 37.071 38.000 -0.690 0.000 1.057 109 I HN 0.090 nan 8.210 nan 0.000 0.413 110 D N 0.127 120.433 120.400 -0.156 0.000 2.183 110 D HA -0.161 4.529 4.640 0.083 0.000 0.203 110 D C 2.247 178.458 176.300 -0.149 0.000 0.969 110 D CA 0.843 54.815 54.000 -0.048 0.000 0.842 110 D CB 0.124 41.002 40.800 0.129 0.000 0.957 110 D HN 0.275 nan 8.370 nan 0.000 0.484 111 Q N -0.112 119.559 119.800 -0.216 0.000 2.077 111 Q HA -0.232 4.158 4.340 0.083 0.000 0.206 111 Q C 2.184 177.912 176.000 -0.453 0.000 0.989 111 Q CA 1.720 57.359 55.803 -0.274 0.000 0.853 111 Q CB -0.197 28.366 28.738 -0.292 0.000 0.907 111 Q HN 0.316 nan 8.270 nan 0.000 0.418 112 A N 0.526 122.884 122.820 -0.770 0.000 1.873 112 A HA -0.112 4.258 4.320 0.083 0.000 0.215 112 A C 1.944 179.297 177.584 -0.385 0.000 1.186 112 A CA 1.038 52.536 52.037 -0.898 0.000 0.616 112 A CB -0.465 17.916 19.000 -1.032 0.000 0.823 112 A HN 0.295 nan 8.150 nan 0.000 0.442 113 L N -1.014 120.043 121.223 -0.275 0.000 2.492 113 L HA 0.008 4.398 4.340 0.083 0.000 0.223 113 L C 2.696 179.519 176.870 -0.078 0.000 1.132 113 L CA 0.805 55.563 54.840 -0.137 0.000 0.850 113 L CB -0.494 41.510 42.059 -0.092 0.000 0.966 113 L HN 0.471 nan 8.230 nan 0.000 0.454 114 A N -0.783 121.983 122.820 -0.090 0.000 2.072 114 A HA -0.029 4.341 4.320 0.083 0.000 0.216 114 A C 1.049 178.610 177.584 -0.040 0.000 1.156 114 A CA 0.142 52.150 52.037 -0.049 0.000 0.701 114 A CB -0.056 18.916 19.000 -0.046 0.000 0.816 114 A HN 0.346 nan 8.150 nan 0.000 0.458 115 Q N 0.390 120.160 119.800 -0.050 0.000 2.289 115 Q HA 0.121 4.511 4.340 0.083 0.000 0.273 115 Q C -0.058 175.929 176.000 -0.022 0.000 1.029 115 Q CA 0.067 55.853 55.803 -0.029 0.000 0.896 115 Q CB 0.577 29.306 28.738 -0.015 0.000 1.182 115 Q HN 0.109 nan 8.270 nan 0.000 0.385 116 K N 2.029 122.424 120.400 -0.008 0.000 2.283 116 K HA -0.112 4.258 4.320 0.083 0.000 0.202 116 K C 1.335 177.939 176.600 0.006 0.000 1.048 116 K CA 1.063 57.349 56.287 -0.001 0.000 0.948 116 K CB 0.078 32.580 32.500 0.002 0.000 0.742 116 K HN 0.673 nan 8.250 nan 0.000 0.458 117 N N -0.448 118.258 118.700 0.011 0.000 2.336 117 N HA 0.008 4.798 4.740 0.083 0.000 0.189 117 N C 0.585 176.113 175.510 0.029 0.000 1.113 117 N CA 0.134 53.197 53.050 0.021 0.000 0.858 117 N CB -0.132 38.368 38.487 0.022 0.000 0.970 117 N HN -0.021 nan 8.380 nan 0.000 0.471 118 G N 0.597 109.406 108.800 0.014 0.000 2.441 118 G HA2 0.332 4.342 3.960 0.083 0.000 0.243 118 G HA3 0.332 4.342 3.960 0.083 0.000 0.243 118 G C -0.525 174.390 174.900 0.025 0.000 1.281 118 G CA -0.433 44.675 45.100 0.013 0.000 0.854 118 G HN 0.276 nan 8.290 nan 0.000 0.560 119 R N 0.456 120.995 120.500 0.065 0.000 2.533 119 R HA 0.442 4.832 4.340 0.083 0.000 0.288 119 R C -1.542 174.820 176.300 0.102 0.000 1.039 119 R CA -0.743 55.424 56.100 0.112 0.000 0.909 119 R CB 2.709 33.096 30.300 0.144 0.000 1.195 119 R HN 0.431 nan 8.270 nan 0.000 0.438 120 V N 5.029 125.014 119.914 0.117 0.000 2.495 120 V HA 0.462 4.632 4.120 0.083 0.000 0.298 120 V C -1.122 175.083 176.094 0.185 0.000 1.031 120 V CA -0.933 61.424 62.300 0.096 0.000 0.871 120 V CB 1.707 33.501 31.823 -0.047 0.000 0.988 120 V HN 0.598 nan 8.190 nan 0.000 0.432 121 L N 8.024 129.342 121.223 0.158 0.000 2.257 121 L HA 0.595 4.985 4.340 0.083 0.000 0.290 121 L C -0.578 176.400 176.870 0.179 0.000 1.044 121 L CA 0.317 55.267 54.840 0.183 0.000 0.810 121 L CB 1.408 43.550 42.059 0.138 0.000 1.193 121 L HN 0.490 nan 8.230 nan 0.000 0.425 122 V N 5.934 125.934 119.914 0.143 0.000 2.333 122 V HA 0.446 4.616 4.120 0.083 0.000 0.274 122 V C -0.323 175.828 176.094 0.094 0.000 1.028 122 V CA -0.485 61.855 62.300 0.067 0.000 0.851 122 V CB 0.514 32.347 31.823 0.016 0.000 1.000 122 V HN 0.996 nan 8.190 nan 0.000 0.456 123 H N 3.027 122.108 119.070 0.018 0.000 2.894 123 H HA 0.887 5.495 4.556 0.087 0.000 0.368 123 H C -0.084 175.243 175.328 -0.001 0.000 1.181 123 H CA -0.443 55.621 56.048 0.027 0.000 1.146 123 H CB 1.702 31.493 29.762 0.049 0.000 1.839 123 H HN 0.706 nan 8.280 nan 0.000 0.557 124 C N 0.892 120.227 119.300 0.059 0.000 3.832 124 C HA 0.601 5.111 4.460 0.083 0.000 0.330 124 C C 1.756 176.834 174.990 0.147 0.000 4.417 124 C CA -0.440 58.570 59.018 -0.014 0.000 1.552 124 C CB 0.877 28.581 27.740 -0.059 0.000 5.028 124 C HN 0.987 nan 8.230 nan 0.000 0.530 125 R N 0.796 121.311 120.500 0.025 0.000 2.066 125 R HA 0.073 4.463 4.340 0.083 0.000 0.232 125 R C 1.658 177.978 176.300 0.032 0.000 1.131 125 R CA 2.178 58.283 56.100 0.007 0.000 0.955 125 R CB -0.284 29.954 30.300 -0.104 0.000 0.851 125 R HN 0.775 nan 8.270 nan 0.000 0.432 126 E N -1.284 118.939 120.200 0.038 0.000 2.526 126 E HA 0.205 4.605 4.350 0.083 0.000 0.208 126 E C 0.259 176.927 176.600 0.113 0.000 0.997 126 E CA 0.590 57.020 56.400 0.050 0.000 0.961 126 E CB 1.012 30.710 29.700 -0.003 0.000 1.030 126 E HN 0.499 nan 8.360 nan 0.000 0.483 127 G N 1.729 110.609 108.800 0.134 0.000 2.295 127 G HA2 -0.338 3.672 3.960 0.083 0.000 0.287 127 G HA3 -0.338 3.672 3.960 0.083 0.000 0.287 127 G C 0.279 175.301 174.900 0.203 0.000 1.055 127 G CA 1.114 46.303 45.100 0.149 0.000 0.922 127 G HN 0.397 nan 8.290 nan 0.000 0.503 128 Y N -1.091 119.224 120.300 0.026 0.000 2.652 128 Y HA 0.435 5.015 4.550 0.050 0.000 0.274 128 Y C 2.227 178.146 175.900 0.031 0.000 1.148 128 Y CA 1.467 59.581 58.100 0.023 0.000 1.219 128 Y CB 0.407 38.872 38.460 0.009 0.000 1.337 128 Y HN 0.386 nan 8.280 nan 0.000 0.490 129 S N -0.941 114.829 115.700 0.115 0.000 3.148 129 S HA 0.204 4.724 4.470 0.083 0.000 0.246 129 S C 1.767 176.494 174.600 0.211 0.000 1.041 129 S CA 0.157 58.423 58.200 0.111 0.000 0.813 129 S CB -0.098 63.176 63.200 0.124 0.000 0.813 129 S HN 0.277 nan 8.310 nan 0.000 0.546 130 R N 1.424 122.030 120.500 0.176 0.000 2.061 130 R HA -0.012 4.378 4.340 0.083 0.000 0.230 130 R C 2.737 179.005 176.300 -0.052 0.000 1.140 130 R CA 1.961 58.095 56.100 0.056 0.000 0.940 130 R CB -0.496 29.789 30.300 -0.024 0.000 0.839 130 R HN 0.603 nan 8.270 nan 0.000 0.429 131 S N 0.560 116.240 115.700 -0.033 0.000 2.368 131 S HA -0.007 4.512 4.470 0.083 0.000 0.224 131 S C -1.006 173.579 174.600 -0.024 0.000 1.029 131 S CA 0.701 58.875 58.200 -0.043 0.000 0.988 131 S CB -1.167 62.018 63.200 -0.024 0.000 0.838 131 S HN 0.109 nan 8.310 nan 0.000 0.462 132 P HA 0.006 nan 4.420 nan 0.000 0.218 132 P C 1.405 178.682 177.300 -0.038 0.000 1.149 132 P CA 1.413 64.502 63.100 -0.018 0.000 0.817 132 P CB -0.451 31.230 31.700 -0.030 0.000 0.785 133 T N -0.192 114.341 114.554 -0.036 0.000 2.720 133 T HA -0.117 4.283 4.350 0.083 0.000 0.268 133 T C 1.719 176.334 174.700 -0.141 0.000 1.037 133 T CA 1.138 63.198 62.100 -0.068 0.000 1.144 133 T CB -0.901 67.920 68.868 -0.078 0.000 0.864 133 T HN 0.082 nan 8.240 nan 0.000 0.444 134 L N 0.570 121.738 121.223 -0.091 0.000 2.056 134 L HA -0.058 4.332 4.340 0.083 0.000 0.207 134 L C 2.681 179.512 176.870 -0.065 0.000 1.078 134 L CA 0.856 55.654 54.840 -0.070 0.000 0.749 134 L CB -0.678 41.373 42.059 -0.013 0.000 0.901 134 L HN 0.153 nan 8.230 nan 0.000 0.433 135 V N 0.244 120.135 119.914 -0.037 0.000 2.358 135 V HA -0.270 3.900 4.120 0.083 0.000 0.246 135 V C 2.349 178.458 176.094 0.025 0.000 1.047 135 V CA 1.682 63.990 62.300 0.014 0.000 1.035 135 V CB -0.254 31.570 31.823 0.001 0.000 0.658 135 V HN 0.287 nan 8.190 nan 0.000 0.452 136 I N 0.624 121.162 120.570 -0.055 0.000 2.127 136 I HA -0.292 3.928 4.170 0.083 0.000 0.241 136 I C 2.708 178.721 176.117 -0.173 0.000 1.075 136 I CA 1.703 62.948 61.300 -0.092 0.000 1.334 136 I CB -0.676 37.266 38.000 -0.098 0.000 1.040 136 I HN 0.291 nan 8.210 nan 0.000 0.405 137 A N 0.207 122.824 122.820 -0.339 0.000 1.917 137 A HA -0.311 4.059 4.320 0.083 0.000 0.219 137 A C 2.324 179.757 177.584 -0.252 0.000 1.182 137 A CA 2.001 53.728 52.037 -0.516 0.000 0.633 137 A CB -1.197 17.047 19.000 -1.261 0.000 0.819 137 A HN 0.602 nan 8.150 nan 0.000 0.448 138 Y N 0.483 120.653 120.300 -0.217 0.000 2.181 138 Y HA -0.174 4.423 4.550 0.079 0.000 0.288 138 Y C 1.893 177.735 175.900 -0.098 0.000 1.146 138 Y CA 1.909 59.938 58.100 -0.117 0.000 1.164 138 Y CB -0.320 38.096 38.460 -0.074 0.000 0.982 138 Y HN 0.214 nan 8.280 nan 0.000 0.515 139 L N -0.433 120.676 121.223 -0.191 0.000 2.046 139 L HA -0.268 4.122 4.340 0.083 0.000 0.208 139 L C 2.496 179.205 176.870 -0.267 0.000 1.077 139 L CA 1.766 56.457 54.840 -0.249 0.000 0.747 139 L CB -0.508 41.514 42.059 -0.061 0.000 0.896 139 L HN 0.366 nan 8.230 nan 0.000 0.432 140 M N -1.188 118.286 119.600 -0.211 0.000 2.077 140 M HA -0.216 4.314 4.480 0.083 0.000 0.261 140 M C 2.353 178.543 176.300 -0.183 0.000 1.070 140 M CA 1.930 57.129 55.300 -0.169 0.000 1.125 140 M CB -0.321 32.192 32.600 -0.144 0.000 1.339 140 M HN 0.172 nan 8.290 nan 0.000 0.409 141 M N -0.944 118.532 119.600 -0.208 0.000 2.254 141 M HA -0.111 4.419 4.480 0.083 0.000 0.265 141 M C 1.822 177.995 176.300 -0.213 0.000 1.066 141 M CA 1.234 56.434 55.300 -0.166 0.000 1.123 141 M CB -0.028 32.505 32.600 -0.113 0.000 1.388 141 M HN 0.098 nan 8.290 nan 0.000 0.425 142 R N -0.806 119.460 120.500 -0.391 0.000 2.287 142 R HA 0.191 4.581 4.340 0.083 0.000 0.197 142 R C 1.140 177.231 176.300 -0.348 0.000 0.900 142 R CA 0.568 56.424 56.100 -0.407 0.000 1.052 142 R CB 0.056 29.966 30.300 -0.650 0.000 1.117 142 R HN 0.445 nan 8.270 nan 0.000 0.568 143 Q N 0.420 119.991 119.800 -0.382 0.000 2.194 143 Q HA 0.217 4.607 4.340 0.083 0.000 0.214 143 Q C -0.386 175.522 176.000 -0.153 0.000 0.838 143 Q CA -0.115 55.549 55.803 -0.232 0.000 0.972 143 Q CB 0.801 29.408 28.738 -0.218 0.000 1.131 143 Q HN 0.080 nan 8.270 nan 0.000 0.498 144 K N 0.188 120.497 120.400 -0.152 0.000 3.209 144 K HA -0.173 4.197 4.320 0.083 0.000 0.289 144 K C -0.376 176.173 176.600 -0.084 0.000 1.191 144 K CA 0.643 56.869 56.287 -0.102 0.000 0.851 144 K CB -1.411 31.043 32.500 -0.077 0.000 1.242 144 K HN 0.317 nan 8.250 nan 0.000 0.480 145 M N 2.455 121.997 119.600 -0.096 0.000 2.185 145 M HA 0.048 4.578 4.480 0.083 0.000 0.357 145 M C 0.818 177.078 176.300 -0.066 0.000 1.260 145 M CA -0.034 55.222 55.300 -0.073 0.000 1.124 145 M CB 0.359 32.915 32.600 -0.074 0.000 1.600 145 M HN 0.089 nan 8.290 nan 0.000 0.467 146 D N 2.409 122.781 120.400 -0.048 0.000 2.378 146 D HA -0.026 4.664 4.640 0.083 0.000 0.238 146 D C 0.946 177.222 176.300 -0.040 0.000 1.180 146 D CA -0.390 53.586 54.000 -0.039 0.000 0.895 146 D CB 1.620 42.404 40.800 -0.027 0.000 1.192 146 D HN 0.444 nan 8.370 nan 0.000 0.438 147 V N 2.077 121.970 119.914 -0.035 0.000 2.324 147 V HA -0.308 3.862 4.120 0.083 0.000 0.250 147 V C 2.349 178.429 176.094 -0.023 0.000 1.060 147 V CA 1.932 64.213 62.300 -0.033 0.000 1.042 147 V CB -0.492 31.319 31.823 -0.020 0.000 0.650 147 V HN 0.571 nan 8.190 nan 0.000 0.450 148 K N -0.274 120.117 120.400 -0.015 0.000 2.057 148 K HA -0.116 4.254 4.320 0.083 0.000 0.207 148 K C 2.358 178.951 176.600 -0.013 0.000 1.049 148 K CA 1.702 57.984 56.287 -0.009 0.000 0.931 148 K CB -0.345 32.153 32.500 -0.004 0.000 0.714 148 K HN 0.489 nan 8.250 nan 0.000 0.440 149 S N 0.896 116.585 115.700 -0.018 0.000 2.368 149 S HA -0.111 4.409 4.470 0.083 0.000 0.224 149 S C 2.130 176.716 174.600 -0.024 0.000 1.029 149 S CA 1.183 59.371 58.200 -0.020 0.000 0.988 149 S CB -0.153 63.032 63.200 -0.024 0.000 0.838 149 S HN 0.425 nan 8.310 nan 0.000 0.462 150 A N 1.377 124.178 122.820 -0.032 0.000 1.873 150 A HA 0.020 4.390 4.320 0.083 0.000 0.215 150 A C 2.151 179.718 177.584 -0.028 0.000 1.186 150 A CA 1.297 53.312 52.037 -0.037 0.000 0.616 150 A CB -0.797 18.170 19.000 -0.056 0.000 0.823 150 A HN 0.455 nan 8.150 nan 0.000 0.442 151 L N -0.453 120.754 121.223 -0.027 0.000 2.046 151 L HA -0.145 4.245 4.340 0.083 0.000 0.208 151 L C 2.675 179.538 176.870 -0.012 0.000 1.077 151 L CA 2.150 56.978 54.840 -0.021 0.000 0.747 151 L CB -0.266 41.784 42.059 -0.014 0.000 0.896 151 L HN 0.416 nan 8.230 nan 0.000 0.432 152 S N -0.019 115.676 115.700 -0.009 0.000 2.368 152 S HA -0.184 4.336 4.470 0.083 0.000 0.224 152 S C 2.039 176.635 174.600 -0.005 0.000 1.029 152 S CA 1.388 59.586 58.200 -0.004 0.000 0.988 152 S CB -0.590 62.608 63.200 -0.003 0.000 0.838 152 S HN 0.574 nan 8.310 nan 0.000 0.462 153 I N 0.444 121.008 120.570 -0.010 0.000 2.315 153 I HA -0.004 4.216 4.170 0.083 0.000 0.248 153 I C 2.055 178.166 176.117 -0.011 0.000 1.117 153 I CA 1.226 62.519 61.300 -0.011 0.000 1.404 153 I CB -0.931 37.060 38.000 -0.015 0.000 1.071 153 I HN 0.146 nan 8.210 nan 0.000 0.419 154 V N 1.257 121.164 119.914 -0.012 0.000 2.295 154 V HA -0.252 3.918 4.120 0.083 0.000 0.246 154 V C 2.876 178.968 176.094 -0.003 0.000 1.049 154 V CA 2.339 64.632 62.300 -0.011 0.000 1.024 154 V CB -1.044 30.770 31.823 -0.014 0.000 0.648 154 V HN 0.478 nan 8.190 nan 0.000 0.447 155 R N 0.519 121.018 120.500 -0.002 0.000 2.127 155 R HA -0.196 4.194 4.340 0.083 0.000 0.238 155 R C 2.274 178.585 176.300 0.018 0.000 1.134 155 R CA 1.931 58.036 56.100 0.009 0.000 0.975 155 R CB -0.714 29.593 30.300 0.012 0.000 0.865 155 R HN 0.662 nan 8.270 nan 0.000 0.447 156 Q N -0.430 119.376 119.800 0.010 0.000 2.167 156 Q HA -0.083 4.307 4.340 0.083 0.000 0.202 156 Q C 0.684 176.691 176.000 0.011 0.000 0.970 156 Q CA 1.601 57.410 55.803 0.010 0.000 0.855 156 Q CB 0.069 28.809 28.738 0.003 0.000 0.911 156 Q HN 0.397 nan 8.270 nan 0.000 0.438 157 N N -0.110 118.593 118.700 0.006 0.000 2.299 157 N HA 0.072 4.862 4.740 0.083 0.000 0.187 157 N C -0.363 175.159 175.510 0.020 0.000 1.099 157 N CA 0.266 53.319 53.050 0.005 0.000 0.867 157 N CB 0.758 39.235 38.487 -0.016 0.000 0.974 157 N HN 0.102 nan 8.380 nan 0.000 0.477 158 R N 0.785 121.304 120.500 0.032 0.000 2.579 158 R HA 0.106 4.496 4.340 0.083 0.000 0.260 158 R C -1.544 174.801 176.300 0.075 0.000 1.103 158 R CA -0.481 55.653 56.100 0.058 0.000 0.942 158 R CB 1.184 31.520 30.300 0.060 0.000 1.251 158 R HN -0.171 nan 8.270 nan 0.000 0.450 159 E N 4.134 124.405 120.200 0.118 0.000 2.351 159 E HA 0.214 4.614 4.350 0.083 0.000 0.266 159 E C -0.174 176.551 176.600 0.209 0.000 1.031 159 E CA 0.281 56.786 56.400 0.175 0.000 0.911 159 E CB 0.450 30.285 29.700 0.226 0.000 0.986 159 E HN 0.421 nan 8.360 nan 0.000 0.446 160 I N -1.566 119.006 120.570 0.004 0.000 2.969 160 I HA 0.869 5.088 4.170 0.083 0.000 0.307 160 I C -0.021 175.623 176.117 -0.789 0.000 1.149 160 I CA -1.199 59.866 61.300 -0.393 0.000 1.008 160 I CB 2.706 40.592 38.000 -0.190 0.000 1.232 160 I HN 0.397 nan 8.210 nan 0.000 0.435 161 G N 3.301 111.272 108.800 -1.381 0.000 3.582 161 G HA2 0.505 4.515 3.960 0.083 0.000 0.302 161 G HA3 0.505 4.515 3.960 0.083 0.000 0.302 161 G C -3.110 171.476 174.900 -0.523 0.000 1.418 161 G CA -0.957 43.618 45.100 -0.876 0.000 0.718 161 G HN 0.416 nan 8.290 nan 0.000 0.479 162 P HA 0.045 nan 4.420 nan 0.000 0.266 162 P C 0.430 177.665 177.300 -0.108 0.000 1.195 162 P CA -0.246 62.825 63.100 -0.048 0.000 0.768 162 P CB 0.789 32.531 31.700 0.070 0.000 0.838 163 N N 1.582 120.185 118.700 -0.162 0.000 2.340 163 N HA -0.060 4.730 4.740 0.083 0.000 0.236 163 N C 0.410 175.820 175.510 -0.167 0.000 1.296 163 N CA 0.337 53.227 53.050 -0.266 0.000 0.896 163 N CB -0.016 38.197 38.487 -0.456 0.000 1.127 163 N HN 0.232 nan 8.380 nan 0.000 0.442 164 D N 0.190 120.508 120.400 -0.137 0.000 2.178 164 D HA -0.058 4.632 4.640 0.083 0.000 0.201 164 D C 1.826 178.117 176.300 -0.015 0.000 0.980 164 D CA 1.496 55.462 54.000 -0.057 0.000 0.842 164 D CB -0.764 40.009 40.800 -0.045 0.000 0.948 164 D HN 0.799 nan 8.370 nan 0.000 0.472 165 G N 0.276 109.039 108.800 -0.062 0.000 2.421 165 G HA2 -0.242 3.768 3.960 0.083 0.000 0.216 165 G HA3 -0.242 3.768 3.960 0.083 0.000 0.216 165 G C 1.349 176.372 174.900 0.204 0.000 1.171 165 G CA 0.242 45.355 45.100 0.022 0.000 0.775 165 G HN 0.136 nan 8.290 nan 0.000 0.543 166 F N 1.054 121.042 119.950 0.063 0.000 2.102 166 F HA 0.054 4.570 4.527 -0.018 0.000 0.298 166 F C 2.713 178.573 175.800 0.099 0.000 1.105 166 F CA 0.201 58.264 58.000 0.106 0.000 1.239 166 F CB -1.132 37.923 39.000 0.092 0.000 0.991 166 F HN 0.038 nan 8.300 nan 0.000 0.474 167 L N -0.347 121.013 121.223 0.230 0.000 2.042 167 L HA -0.219 4.171 4.340 0.083 0.000 0.210 167 L C 2.693 179.637 176.870 0.123 0.000 1.076 167 L CA 1.288 56.207 54.840 0.132 0.000 0.749 167 L CB -1.082 41.015 42.059 0.064 0.000 0.893 167 L HN 0.113 nan 8.230 nan 0.000 0.432 168 A N -0.459 122.432 122.820 0.117 0.000 1.933 168 A HA -0.240 4.130 4.320 0.083 0.000 0.218 168 A C 2.228 179.885 177.584 0.122 0.000 1.175 168 A CA 1.495 53.590 52.037 0.096 0.000 0.628 168 A CB -0.433 18.610 19.000 0.072 0.000 0.814 168 A HN 0.479 nan 8.150 nan 0.000 0.444 169 Q N -0.397 119.509 119.800 0.177 0.000 2.124 169 Q HA -0.089 4.301 4.340 0.083 0.000 0.202 169 Q C 2.021 178.192 176.000 0.286 0.000 0.977 169 Q CA 1.431 57.359 55.803 0.208 0.000 0.850 169 Q CB -0.346 28.523 28.738 0.218 0.000 0.901 169 Q HN 0.682 nan 8.270 nan 0.000 0.429 170 L N -0.390 120.988 121.223 0.257 0.000 2.083 170 L HA -0.218 4.172 4.340 0.083 0.000 0.209 170 L C 2.474 179.399 176.870 0.091 0.000 1.083 170 L CA 0.662 55.590 54.840 0.145 0.000 0.752 170 L CB -0.425 41.669 42.059 0.059 0.000 0.899 170 L HN 0.386 nan 8.230 nan 0.000 0.433 171 C N -0.893 118.458 119.300 0.085 0.000 2.446 171 C HA -0.172 4.338 4.460 0.083 0.000 0.277 171 C C 2.859 177.884 174.990 0.057 0.000 1.275 171 C CA 0.623 59.674 59.018 0.056 0.000 1.727 171 C CB -0.681 27.088 27.740 0.049 0.000 2.010 171 C HN 0.536 nan 8.230 nan 0.000 0.486 172 Q N 0.154 119.999 119.800 0.075 0.000 2.050 172 Q HA -0.216 4.174 4.340 0.083 0.000 0.202 172 Q C 2.203 178.246 176.000 0.072 0.000 0.980 172 Q CA 1.411 57.253 55.803 0.065 0.000 0.840 172 Q CB -0.262 28.516 28.738 0.066 0.000 0.898 172 Q HN 0.609 nan 8.270 nan 0.000 0.424 173 L N 1.212 122.504 121.223 0.115 0.000 2.013 173 L HA -0.238 4.152 4.340 0.083 0.000 0.212 173 L C 1.841 178.739 176.870 0.046 0.000 1.073 173 L CA 2.344 57.249 54.840 0.110 0.000 0.753 173 L CB -0.859 41.301 42.059 0.168 0.000 0.890 173 L HN 0.254 nan 8.230 nan 0.000 0.432 174 N N -0.677 118.041 118.700 0.030 0.000 2.069 174 N HA -0.222 4.568 4.740 0.083 0.000 0.191 174 N C 1.558 177.073 175.510 0.008 0.000 1.031 174 N CA 1.628 54.682 53.050 0.006 0.000 0.852 174 N CB -0.171 38.318 38.487 0.003 0.000 1.018 174 N HN 0.407 nan 8.380 nan 0.000 0.423 175 D N -0.079 120.331 120.400 0.016 0.000 2.126 175 D HA -0.201 4.489 4.640 0.083 0.000 0.190 175 D C 1.910 178.216 176.300 0.010 0.000 1.001 175 D CA 0.863 54.870 54.000 0.013 0.000 0.841 175 D CB -0.243 40.567 40.800 0.018 0.000 0.949 175 D HN 0.229 nan 8.370 nan 0.000 0.446 176 R N 0.317 120.827 120.500 0.016 0.000 2.066 176 R HA -0.042 4.348 4.340 0.083 0.000 0.232 176 R C 2.528 178.831 176.300 0.005 0.000 1.131 176 R CA 0.629 56.737 56.100 0.013 0.000 0.955 176 R CB -0.586 29.727 30.300 0.022 0.000 0.851 176 R HN 0.259 nan 8.270 nan 0.000 0.432 177 L N 0.135 121.360 121.223 0.002 0.000 2.046 177 L HA -0.135 4.255 4.340 0.083 0.000 0.208 177 L C 2.741 179.604 176.870 -0.013 0.000 1.077 177 L CA 1.279 56.113 54.840 -0.010 0.000 0.747 177 L CB -0.612 41.434 42.059 -0.022 0.000 0.896 177 L HN 0.215 nan 8.230 nan 0.000 0.432 178 A N 1.482 124.296 122.820 -0.010 0.000 1.883 178 A HA -0.277 4.092 4.320 0.083 0.000 0.217 178 A C 2.294 179.874 177.584 -0.008 0.000 1.186 178 A CA 2.363 54.394 52.037 -0.010 0.000 0.624 178 A CB -0.472 18.524 19.000 -0.006 0.000 0.822 178 A HN 0.506 nan 8.150 nan 0.000 0.444 179 K N 0.108 120.505 120.400 -0.004 0.000 2.103 179 K HA -0.051 4.319 4.320 0.083 0.000 0.204 179 K C 1.390 177.986 176.600 -0.005 0.000 1.052 179 K CA 1.766 58.051 56.287 -0.004 0.000 0.945 179 K CB -0.340 32.160 32.500 -0.001 0.000 0.722 179 K HN 0.496 nan 8.250 nan 0.000 0.443 180 E N 0.273 120.470 120.200 -0.006 0.000 2.516 180 E HA 0.021 4.421 4.350 0.083 0.000 0.199 180 E C 0.306 176.900 176.600 -0.011 0.000 1.069 180 E CA 0.372 56.767 56.400 -0.008 0.000 0.876 180 E CB -0.132 29.564 29.700 -0.007 0.000 0.843 180 E HN 0.637 nan 8.360 nan 0.000 0.530 181 G N 2.050 110.843 108.800 -0.012 0.000 2.221 181 G HA2 -0.329 3.681 3.960 0.083 0.000 0.265 181 G HA3 -0.329 3.681 3.960 0.083 0.000 0.265 181 G C 0.469 175.358 174.900 -0.019 0.000 1.041 181 G CA 0.517 45.608 45.100 -0.014 0.000 0.807 181 G HN 0.264 nan 8.290 nan 0.000 0.502 182 K N -0.823 119.563 120.400 -0.023 0.000 2.399 182 K HA 0.418 4.788 4.320 0.083 0.000 0.204 182 K C 0.645 177.221 176.600 -0.040 0.000 1.023 182 K CA -0.054 56.214 56.287 -0.031 0.000 1.127 182 K CB 0.561 33.041 32.500 -0.032 0.000 0.856 182 K HN 0.400 nan 8.250 nan 0.000 0.514 183 L N 1.255 122.457 121.223 -0.034 0.000 2.346 183 L HA 0.373 4.763 4.340 0.083 0.000 0.274 183 L C -0.228 176.622 176.870 -0.033 0.000 1.007 183 L CA -1.341 53.476 54.840 -0.038 0.000 0.818 183 L CB 1.368 43.407 42.059 -0.033 0.000 1.284 183 L HN -0.201 nan 8.230 nan 0.000 0.424 184 K N 3.318 123.696 120.400 -0.037 0.000 2.412 184 K HA 0.233 4.603 4.320 0.083 0.000 0.281 184 K C -1.899 174.686 176.600 -0.025 0.000 1.027 184 K CA -1.137 55.131 56.287 -0.030 0.000 0.989 184 K CB -0.011 32.469 32.500 -0.033 0.000 0.935 184 K HN 0.310 nan 8.250 nan 0.000 0.475 185 P HA 0.000 nan 4.420 nan 0.000 0.216 185 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 185 P CB 0.000 31.692 31.700 -0.014 0.000 0.726