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 3aa7_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEKSS GRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 D N 1.616 122.015 120.400 -0.002 0.000 2.149 3 D HA -0.233 4.406 4.640 -0.001 0.000 0.198 3 D C 1.655 177.955 176.300 -0.002 0.000 0.990 3 D CA 1.636 55.635 54.000 -0.001 0.000 0.839 3 D CB -0.621 40.179 40.800 -0.001 0.000 0.948 3 D HN 0.670 nan 8.370 nan 0.000 0.460 4 Q N 0.452 120.251 119.800 -0.002 0.000 2.050 4 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 4 Q C 2.355 178.353 176.000 -0.002 0.000 0.980 4 Q CA 1.435 57.237 55.803 -0.002 0.000 0.840 4 Q CB -0.080 28.657 28.738 -0.002 0.000 0.898 4 Q HN 0.341 nan 8.270 nan 0.000 0.424 5 Q N -0.231 119.567 119.800 -0.003 0.000 2.124 5 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 5 Q C 2.147 178.145 176.000 -0.003 0.000 0.977 5 Q CA 1.272 57.073 55.803 -0.004 0.000 0.850 5 Q CB -0.101 28.634 28.738 -0.004 0.000 0.901 5 Q HN 0.377 nan 8.270 nan 0.000 0.429 6 L N 1.355 122.576 121.223 -0.003 0.000 2.056 6 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 6 L C 1.427 178.296 176.870 -0.002 0.000 1.078 6 L CA 1.896 56.734 54.840 -0.003 0.000 0.749 6 L CB -0.505 41.553 42.059 -0.002 0.000 0.901 6 L HN 0.080 nan 8.230 nan 0.000 0.433 7 D N -0.857 119.542 120.400 -0.001 0.000 2.123 7 D HA -0.212 4.428 4.640 -0.001 0.000 0.196 7 D C 2.333 178.632 176.300 -0.002 0.000 0.992 7 D CA 1.763 55.762 54.000 -0.001 0.000 0.833 7 D CB -0.594 40.206 40.800 -0.001 0.000 0.954 7 D HN 0.435 nan 8.370 nan 0.000 0.455 8 C N 0.921 120.220 119.300 -0.002 0.000 2.446 8 C HA 0.012 4.471 4.460 -0.001 0.000 0.277 8 C C 2.912 177.901 174.990 -0.002 0.000 1.275 8 C CA 0.616 59.633 59.018 -0.003 0.000 1.727 8 C CB -1.013 26.725 27.740 -0.003 0.000 2.010 8 C HN 0.372 nan 8.230 nan 0.000 0.486 9 A N 0.432 123.251 122.820 -0.002 0.000 1.902 9 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 9 A C 2.113 179.696 177.584 -0.001 0.000 1.181 9 A CA 1.548 53.584 52.037 -0.002 0.000 0.623 9 A CB -0.590 18.408 19.000 -0.003 0.000 0.818 9 A HN 0.619 nan 8.150 nan 0.000 0.443 10 L N -1.018 120.204 121.223 -0.001 0.000 2.072 10 L HA -0.149 4.191 4.340 -0.001 0.000 0.205 10 L C 2.375 179.244 176.870 -0.002 0.000 1.079 10 L CA 1.708 56.548 54.840 -0.000 0.000 0.752 10 L CB -0.570 41.489 42.059 0.000 0.000 0.906 10 L HN 0.507 nan 8.230 nan 0.000 0.436 11 D N 0.236 120.634 120.400 -0.003 0.000 2.097 11 D HA -0.241 4.399 4.640 -0.001 0.000 0.195 11 D C 2.136 178.433 176.300 -0.004 0.000 0.989 11 D CA 0.913 54.911 54.000 -0.004 0.000 0.827 11 D CB 0.104 40.902 40.800 -0.004 0.000 0.966 11 D HN 0.076 nan 8.370 nan 0.000 0.456 12 L N 0.126 121.347 121.223 -0.003 0.000 2.042 12 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 12 L C 1.963 178.833 176.870 -0.000 0.000 1.076 12 L CA 1.579 56.418 54.840 -0.002 0.000 0.749 12 L CB -0.530 41.528 42.059 -0.001 0.000 0.893 12 L HN 0.190 nan 8.230 nan 0.000 0.432 13 M N -0.959 118.642 119.600 0.001 0.000 2.358 13 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 13 M C 1.918 178.219 176.300 0.001 0.000 1.064 13 M CA 1.087 56.389 55.300 0.005 0.000 1.093 13 M CB -1.043 31.561 32.600 0.007 0.000 1.401 13 M HN 0.248 nan 8.290 nan 0.000 0.440 14 R N -0.202 120.295 120.500 -0.005 0.000 2.307 14 R HA 0.042 4.382 4.340 -0.001 0.000 0.199 14 R C 1.630 177.921 176.300 -0.015 0.000 1.000 14 R CA 0.518 56.610 56.100 -0.012 0.000 1.023 14 R CB 0.042 30.333 30.300 -0.014 0.000 0.908 14 R HN 0.482 nan 8.270 nan 0.000 0.473 15 R N -0.841 119.654 120.500 -0.009 0.000 2.383 15 R HA 0.274 4.613 4.340 -0.001 0.000 0.205 15 R C 0.465 176.762 176.300 -0.005 0.000 0.875 15 R CA -0.190 55.904 56.100 -0.010 0.000 1.039 15 R CB 0.348 30.642 30.300 -0.009 0.000 1.267 15 R HN -0.021 nan 8.270 nan 0.000 0.635 16 L N 4.188 125.412 121.223 0.002 0.000 2.461 16 L HA 0.151 4.490 4.340 -0.001 0.000 0.272 16 L C -1.881 174.999 176.870 0.017 0.000 1.197 16 L CA -1.759 53.086 54.840 0.009 0.000 0.836 16 L CB -0.016 42.051 42.059 0.013 0.000 1.105 16 L HN -0.129 nan 8.230 nan 0.000 0.477 17 P HA 0.031 nan 4.420 nan 0.000 0.262 17 P C -2.199 175.144 177.300 0.072 0.000 1.199 17 P CA -1.175 61.946 63.100 0.035 0.000 0.763 17 P CB 0.281 32.001 31.700 0.033 0.000 0.790 18 P HA -0.119 nan 4.420 nan 0.000 0.228 18 P C 1.144 178.668 177.300 0.373 0.000 1.151 18 P CA 1.169 64.375 63.100 0.177 0.000 0.770 18 P CB 0.196 31.951 31.700 0.093 0.000 0.786 19 Q N -0.330 119.639 119.800 0.282 0.000 2.291 19 Q HA -0.121 4.218 4.340 -0.001 0.000 0.205 19 Q C 1.248 177.289 176.000 0.068 0.000 0.970 19 Q CA 1.247 57.176 55.803 0.210 0.000 0.876 19 Q CB -0.549 28.265 28.738 0.128 0.000 0.935 19 Q HN 0.289 nan 8.270 nan 0.000 0.455 20 Q N -0.728 119.119 119.800 0.079 0.000 2.225 20 Q HA 0.272 4.612 4.340 -0.001 0.000 0.259 20 Q C 0.742 176.769 176.000 0.044 0.000 0.872 20 Q CA -0.045 55.777 55.803 0.032 0.000 1.042 20 Q CB 0.227 28.979 28.738 0.022 0.000 1.142 20 Q HN 0.341 nan 8.270 nan 0.000 0.463 21 I N 0.011 120.633 120.570 0.086 0.000 2.118 21 I HA -0.373 3.796 4.170 -0.001 0.000 0.241 21 I C 2.251 178.396 176.117 0.046 0.000 1.070 21 I CA 1.689 63.043 61.300 0.089 0.000 1.327 21 I CB -0.030 38.065 38.000 0.158 0.000 1.034 21 I HN 0.448 nan 8.210 nan 0.000 0.405 22 E N 1.212 121.426 120.200 0.024 0.000 2.047 22 E HA -0.303 4.046 4.350 -0.001 0.000 0.191 22 E C 2.144 178.746 176.600 0.003 0.000 0.987 22 E CA 1.462 57.868 56.400 0.009 0.000 0.799 22 E CB 0.063 29.757 29.700 -0.010 0.000 0.752 22 E HN 0.190 nan 8.360 nan 0.000 0.449 23 K N 0.978 121.376 120.400 -0.003 0.000 2.009 23 K HA -0.179 4.141 4.320 -0.001 0.000 0.210 23 K C 1.817 178.419 176.600 0.003 0.000 1.049 23 K CA 2.061 58.346 56.287 -0.003 0.000 0.929 23 K CB -0.198 32.297 32.500 -0.007 0.000 0.714 23 K HN 0.092 nan 8.250 nan 0.000 0.440 24 N N 0.439 119.145 118.700 0.010 0.000 2.120 24 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 24 N C 1.590 177.105 175.510 0.009 0.000 1.024 24 N CA 1.241 54.298 53.050 0.011 0.000 0.852 24 N CB -0.415 38.083 38.487 0.019 0.000 1.003 24 N HN 0.176 nan 8.380 nan 0.000 0.424 25 L N 0.626 121.856 121.223 0.012 0.000 2.083 25 L HA -0.021 4.318 4.340 -0.001 0.000 0.209 25 L C 2.335 179.206 176.870 0.000 0.000 1.083 25 L CA 1.400 56.244 54.840 0.007 0.000 0.752 25 L CB -0.963 41.102 42.059 0.009 0.000 0.899 25 L HN 0.047 nan 8.230 nan 0.000 0.433 26 S N -0.805 114.895 115.700 -0.000 0.000 2.356 26 S HA -0.191 4.279 4.470 -0.001 0.000 0.223 26 S C 1.685 176.282 174.600 -0.005 0.000 1.032 26 S CA 1.499 59.697 58.200 -0.004 0.000 1.005 26 S CB -0.372 62.826 63.200 -0.004 0.000 0.867 26 S HN 0.571 nan 8.310 nan 0.000 0.449 27 D N 1.000 121.398 120.400 -0.003 0.000 2.149 27 D HA -0.078 4.561 4.640 -0.001 0.000 0.198 27 D C 1.813 178.111 176.300 -0.003 0.000 0.990 27 D CA 0.736 54.734 54.000 -0.003 0.000 0.839 27 D CB -0.470 40.329 40.800 -0.001 0.000 0.948 27 D HN 0.335 nan 8.370 nan 0.000 0.460 28 L N 0.490 121.712 121.223 -0.002 0.000 2.093 28 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 28 L C 1.985 178.852 176.870 -0.006 0.000 1.085 28 L CA 1.190 56.028 54.840 -0.003 0.000 0.755 28 L CB -0.290 41.768 42.059 -0.001 0.000 0.904 28 L HN -0.010 nan 8.230 nan 0.000 0.435 29 I N -0.679 119.886 120.570 -0.008 0.000 2.353 29 I HA -0.213 3.957 4.170 -0.001 0.000 0.248 29 I C 1.863 177.973 176.117 -0.011 0.000 1.119 29 I CA 0.885 62.179 61.300 -0.011 0.000 1.417 29 I CB -0.506 37.485 38.000 -0.014 0.000 1.078 29 I HN 0.201 nan 8.210 nan 0.000 0.421 30 D N 0.782 121.176 120.400 -0.009 0.000 2.144 30 D HA -0.162 4.478 4.640 -0.001 0.000 0.199 30 D C 2.026 178.322 176.300 -0.008 0.000 0.984 30 D CA 1.117 55.111 54.000 -0.009 0.000 0.834 30 D CB -0.175 40.621 40.800 -0.008 0.000 0.955 30 D HN 0.161 nan 8.370 nan 0.000 0.465 31 L N -0.070 121.148 121.223 -0.007 0.000 2.093 31 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 31 L C 0.469 177.335 176.870 -0.007 0.000 1.085 31 L CA 1.102 55.939 54.840 -0.006 0.000 0.755 31 L CB 0.382 42.438 42.059 -0.005 0.000 0.904 31 L HN -0.206 nan 8.230 nan 0.000 0.435 32 V N 0.292 120.201 119.914 -0.008 0.000 2.465 32 V HA 0.250 4.369 4.120 -0.001 0.000 0.263 32 V C -1.757 174.331 176.094 -0.011 0.000 0.981 32 V CA -0.789 61.505 62.300 -0.009 0.000 0.838 32 V CB 0.935 32.753 31.823 -0.008 0.000 1.068 32 V HN 0.048 nan 8.190 nan 0.000 0.458 33 P HA -0.137 nan 4.420 nan 0.000 0.216 33 P C 1.847 179.138 177.300 -0.016 0.000 1.150 33 P CA 1.730 64.821 63.100 -0.014 0.000 0.837 33 P CB 0.230 31.922 31.700 -0.014 0.000 0.786 34 S N -0.835 114.856 115.700 -0.014 0.000 2.447 34 S HA -0.057 4.412 4.470 -0.001 0.000 0.233 34 S C 1.667 176.258 174.600 -0.016 0.000 1.006 34 S CA 0.775 58.966 58.200 -0.015 0.000 0.957 34 S CB -1.434 61.758 63.200 -0.013 0.000 0.773 34 S HN 0.101 nan 8.310 nan 0.000 0.507 35 L N 1.020 122.234 121.223 -0.015 0.000 2.627 35 L HA 0.146 4.486 4.340 -0.001 0.000 0.232 35 L C 2.398 179.256 176.870 -0.019 0.000 1.150 35 L CA -0.182 54.649 54.840 -0.015 0.000 0.917 35 L CB -0.629 41.423 42.059 -0.011 0.000 1.104 35 L HN 0.547 nan 8.230 nan 0.000 0.445 36 C N 0.639 119.925 119.300 -0.022 0.000 2.388 36 C HA -0.209 4.250 4.460 -0.001 0.000 0.277 36 C C 2.588 177.557 174.990 -0.035 0.000 1.210 36 C CA 1.426 60.427 59.018 -0.028 0.000 1.743 36 C CB -0.246 27.476 27.740 -0.030 0.000 2.047 36 C HN 0.580 nan 8.230 nan 0.000 0.458 37 E N 0.339 120.517 120.200 -0.037 0.000 2.077 37 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 37 E C 1.571 178.147 176.600 -0.040 0.000 0.989 37 E CA 1.937 58.310 56.400 -0.046 0.000 0.800 37 E CB -0.311 29.362 29.700 -0.045 0.000 0.746 37 E HN 0.726 nan 8.360 nan 0.000 0.452 38 D N 0.859 121.242 120.400 -0.028 0.000 2.116 38 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 38 D C 1.991 178.279 176.300 -0.020 0.000 0.998 38 D CA 1.036 55.024 54.000 -0.020 0.000 0.836 38 D CB -0.262 40.530 40.800 -0.013 0.000 0.951 38 D HN 0.133 nan 8.370 nan 0.000 0.449 39 L N -0.065 121.145 121.223 -0.022 0.000 2.044 39 L HA -0.049 4.291 4.340 -0.001 0.000 0.205 39 L C 2.421 179.274 176.870 -0.029 0.000 1.075 39 L CA 0.561 55.390 54.840 -0.019 0.000 0.747 39 L CB -0.390 41.660 42.059 -0.016 0.000 0.903 39 L HN 0.074 nan 8.230 nan 0.000 0.435 40 L N -0.636 120.561 121.223 -0.042 0.000 2.129 40 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 40 L C 2.465 179.283 176.870 -0.086 0.000 1.087 40 L CA 1.137 55.939 54.840 -0.065 0.000 0.757 40 L CB -0.416 41.595 42.059 -0.079 0.000 0.896 40 L HN 0.236 nan 8.230 nan 0.000 0.434 41 S N -1.283 114.376 115.700 -0.069 0.000 2.501 41 S HA -0.046 4.424 4.470 -0.001 0.000 0.220 41 S C 1.904 176.493 174.600 -0.019 0.000 0.997 41 S CA 0.933 59.095 58.200 -0.064 0.000 0.919 41 S CB 0.173 63.345 63.200 -0.046 0.000 0.778 41 S HN 0.598 nan 8.310 nan 0.000 0.523 42 S N -0.207 115.487 115.700 -0.010 0.000 2.520 42 S HA 0.273 4.742 4.470 -0.001 0.000 0.219 42 S C 0.281 174.889 174.600 0.013 0.000 1.028 42 S CA -0.359 57.847 58.200 0.010 0.000 0.921 42 S CB 0.171 63.376 63.200 0.008 0.000 0.844 42 S HN 0.104 nan 8.310 nan 0.000 0.495 43 V N 3.297 123.213 119.914 0.003 0.000 2.384 43 V HA 0.410 4.529 4.120 -0.001 0.000 0.287 43 V C -0.746 175.358 176.094 0.016 0.000 1.020 43 V CA -0.900 61.406 62.300 0.010 0.000 0.850 43 V CB 1.498 33.326 31.823 0.007 0.000 0.987 43 V HN 0.321 nan 8.190 nan 0.000 0.436 44 D N 3.910 124.329 120.400 0.033 0.000 2.345 44 D HA 0.300 4.940 4.640 -0.001 0.000 0.247 44 D C -0.109 176.229 176.300 0.062 0.000 1.108 44 D CA 0.095 54.126 54.000 0.052 0.000 0.894 44 D CB 1.378 42.211 40.800 0.055 0.000 1.203 44 D HN 0.543 nan 8.370 nan 0.000 0.430 45 Q N 1.704 121.546 119.800 0.070 0.000 2.306 45 Q HA 0.397 4.736 4.340 -0.001 0.000 0.265 45 Q C -2.280 173.792 176.000 0.120 0.000 1.022 45 Q CA -1.867 53.986 55.803 0.082 0.000 0.853 45 Q CB 1.672 30.438 28.738 0.047 0.000 1.327 45 Q HN 0.113 nan 8.270 nan 0.000 0.449 46 P HA -0.075 nan 4.420 nan 0.000 0.265 46 P C -0.809 176.543 177.300 0.087 0.000 1.187 46 P CA 0.422 63.623 63.100 0.168 0.000 0.766 46 P CB 0.403 32.126 31.700 0.039 0.000 0.820 47 L N 3.135 124.422 121.223 0.107 0.000 2.397 47 L HA 0.267 4.607 4.340 -0.001 0.000 0.271 47 L C 1.026 177.899 176.870 0.005 0.000 1.148 47 L CA 0.066 54.946 54.840 0.066 0.000 0.825 47 L CB 0.204 42.325 42.059 0.103 0.000 1.117 47 L HN 0.285 nan 8.230 nan 0.000 0.456 48 K N 3.097 123.465 120.400 -0.052 0.000 2.267 48 K HA 0.628 4.947 4.320 -0.001 0.000 0.246 48 K C -0.999 175.516 176.600 -0.142 0.000 0.954 48 K CA -0.817 55.405 56.287 -0.107 0.000 0.824 48 K CB 2.604 35.005 32.500 -0.166 0.000 1.167 48 K HN 0.397 nan 8.250 nan 0.000 0.431 49 I N 1.668 122.155 120.570 -0.138 0.000 2.392 49 I HA 0.399 4.569 4.170 -0.001 0.000 0.295 49 I C -0.166 175.797 176.117 -0.255 0.000 0.985 49 I CA -0.412 60.790 61.300 -0.163 0.000 1.221 49 I CB 1.782 39.739 38.000 -0.073 0.000 1.366 49 I HN 0.652 nan 8.210 nan 0.000 0.467 50 A N 5.347 127.906 122.820 -0.435 0.000 2.435 50 A HA 0.880 5.199 4.320 -0.001 0.000 0.296 50 A C -0.882 176.526 177.584 -0.293 0.000 1.147 50 A CA -0.705 51.069 52.037 -0.438 0.000 0.775 50 A CB 1.699 20.290 19.000 -0.682 0.000 1.340 50 A HN 0.644 nan 8.150 nan 0.000 0.427 51 R N 0.759 121.242 120.500 -0.029 0.000 2.445 51 R HA 0.432 4.771 4.340 -0.001 0.000 0.308 51 R C -1.415 175.106 176.300 0.368 0.000 0.961 51 R CA -0.344 55.848 56.100 0.155 0.000 0.862 51 R CB 1.109 31.463 30.300 0.090 0.000 1.144 51 R HN 0.676 nan 8.270 nan 0.000 0.447 52 D N 3.489 124.165 120.400 0.460 0.000 2.380 52 D HA 0.129 4.768 4.640 -0.001 0.000 0.230 52 D C -0.193 176.219 176.300 0.186 0.000 1.154 52 D CA -0.067 54.145 54.000 0.354 0.000 0.859 52 D CB 1.110 42.114 40.800 0.340 0.000 1.045 52 D HN 0.564 nan 8.370 nan 0.000 0.495 53 K N 1.966 122.453 120.400 0.145 0.000 2.296 53 K HA 0.009 4.328 4.320 -0.001 0.000 0.200 53 K C 1.862 178.500 176.600 0.064 0.000 1.048 53 K CA 0.320 56.661 56.287 0.090 0.000 0.966 53 K CB 0.463 33.012 32.500 0.081 0.000 0.754 53 K HN 0.240 nan 8.250 nan 0.000 0.466 54 V N 0.835 120.791 119.914 0.070 0.000 2.358 54 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 54 V C 2.064 178.180 176.094 0.036 0.000 1.047 54 V CA 1.851 64.181 62.300 0.051 0.000 1.035 54 V CB -0.200 31.655 31.823 0.054 0.000 0.658 54 V HN 0.260 nan 8.190 nan 0.000 0.452 55 V N -2.074 117.864 119.914 0.040 0.000 3.590 55 V HA 0.544 4.663 4.120 -0.001 0.000 0.265 55 V C 1.347 177.410 176.094 -0.052 0.000 1.239 55 V CA 0.479 62.775 62.300 -0.006 0.000 1.117 55 V CB -0.505 31.315 31.823 -0.004 0.000 0.818 55 V HN 0.776 nan 8.190 nan 0.000 0.451 56 G N 1.141 109.930 108.800 -0.020 0.000 2.351 56 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.297 56 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.297 56 G C -0.168 174.677 174.900 -0.091 0.000 1.054 56 G CA 0.577 45.658 45.100 -0.032 0.000 1.123 56 G HN 0.624 nan 8.290 nan 0.000 0.512 57 K N 0.060 120.408 120.400 -0.088 0.000 2.498 57 K HA 0.351 4.671 4.320 -0.001 0.000 0.254 57 K C -0.738 175.928 176.600 0.111 0.000 0.933 57 K CA -1.027 55.151 56.287 -0.181 0.000 0.806 57 K CB 1.920 33.960 32.500 -0.767 0.000 1.301 57 K HN 0.128 nan 8.250 nan 0.000 0.432 58 D N 1.648 122.136 120.400 0.146 0.000 2.362 58 D HA 0.235 4.874 4.640 -0.001 0.000 0.242 58 D C -0.123 176.524 176.300 0.578 0.000 1.132 58 D CA 0.607 54.763 54.000 0.260 0.000 0.907 58 D CB 0.402 41.278 40.800 0.127 0.000 1.195 58 D HN 0.323 nan 8.370 nan 0.000 0.429 59 Y N -1.697 118.792 120.300 0.315 0.000 2.644 59 Y HA 0.631 5.181 4.550 -0.001 0.000 0.338 59 Y C -1.589 174.418 175.900 0.178 0.000 1.119 59 Y CA -1.358 56.923 58.100 0.302 0.000 1.060 59 Y CB 0.735 39.348 38.460 0.256 0.000 1.294 59 Y HN 0.156 nan 8.280 nan 0.000 0.472 60 L N 2.795 124.171 121.223 0.255 0.000 2.317 60 L HA 0.586 4.926 4.340 -0.001 0.000 0.281 60 L C -0.844 176.105 176.870 0.131 0.000 1.024 60 L CA -0.881 54.032 54.840 0.121 0.000 0.810 60 L CB 1.721 43.884 42.059 0.172 0.000 1.240 60 L HN 0.569 nan 8.230 nan 0.000 0.427 61 L N 3.116 124.283 121.223 -0.093 0.000 2.317 61 L HA 0.714 5.053 4.340 -0.001 0.000 0.281 61 L C -0.230 176.609 176.870 -0.052 0.000 1.024 61 L CA -0.580 54.121 54.840 -0.232 0.000 0.810 61 L CB 1.494 43.080 42.059 -0.788 0.000 1.240 61 L HN 0.792 nan 8.230 nan 0.000 0.427 62 C N -0.916 118.443 119.300 0.099 0.000 3.316 62 C HA 0.402 4.861 4.460 -0.001 0.000 0.360 62 C C 0.924 176.016 174.990 0.171 0.000 1.560 62 C CA -0.650 58.456 59.018 0.145 0.000 1.229 62 C CB 1.550 29.421 27.740 0.218 0.000 1.823 62 C HN 0.801 nan 8.230 nan 0.000 0.440 63 D N -0.896 119.494 120.400 -0.018 0.000 2.312 63 D HA 0.044 4.684 4.640 -0.001 0.000 0.211 63 D C 1.376 177.513 176.300 -0.271 0.000 0.964 63 D CA 1.270 55.171 54.000 -0.165 0.000 0.877 63 D CB -0.209 40.424 40.800 -0.278 0.000 0.924 63 D HN 0.692 nan 8.370 nan 0.000 0.515 64 Y N 0.403 120.663 120.300 -0.066 0.000 2.352 64 Y HA -0.081 4.468 4.550 -0.002 0.000 0.292 64 Y C 1.640 177.396 175.900 -0.240 0.000 1.136 64 Y CA 0.823 58.817 58.100 -0.176 0.000 1.227 64 Y CB -0.043 38.429 38.460 0.020 0.000 0.991 64 Y HN 0.076 nan 8.280 nan 0.000 0.545 65 N N 0.066 118.683 118.700 -0.139 0.000 2.234 65 N HA 0.051 4.790 4.740 -0.001 0.000 0.227 65 N C -0.186 175.275 175.510 -0.081 0.000 1.151 65 N CA -0.155 52.701 53.050 -0.324 0.000 0.865 65 N CB 0.033 37.874 38.487 -1.076 0.000 1.066 65 N HN 0.180 nan 8.380 nan 0.000 0.515 66 R N 0.490 120.926 120.500 -0.108 0.000 2.368 66 R HA 0.260 4.599 4.340 -0.001 0.000 0.302 66 R C -1.518 174.661 176.300 -0.200 0.000 1.002 66 R CA -0.342 55.558 56.100 -0.333 0.000 0.929 66 R CB 0.734 30.768 30.300 -0.442 0.000 1.073 66 R HN -0.054 nan 8.270 nan 0.000 0.464 67 D N 3.112 123.381 120.400 -0.219 0.000 2.575 67 D HA 0.330 4.969 4.640 -0.001 0.000 0.250 67 D C 0.456 176.566 176.300 -0.317 0.000 1.279 67 D CA 0.818 54.649 54.000 -0.281 0.000 0.925 67 D CB 1.443 41.974 40.800 -0.449 0.000 1.261 67 D HN 0.774 nan 8.370 nan 0.000 0.567 68 G N 4.655 113.304 108.800 -0.250 0.000 2.565 68 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.295 68 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.295 68 G C 0.369 175.139 174.900 -0.217 0.000 1.165 68 G CA 0.485 45.462 45.100 -0.204 0.000 0.977 68 G HN 0.559 nan 8.290 nan 0.000 0.546 69 D N 1.416 121.709 120.400 -0.178 0.000 2.424 69 D HA 0.428 5.068 4.640 -0.001 0.000 0.220 69 D C 0.542 176.756 176.300 -0.144 0.000 1.150 69 D CA 0.625 54.536 54.000 -0.150 0.000 0.831 69 D CB 0.668 41.431 40.800 -0.061 0.000 0.981 69 D HN 0.285 nan 8.370 nan 0.000 0.500 70 S N -0.218 115.364 115.700 -0.197 0.000 2.664 70 S HA 0.595 5.064 4.470 -0.001 0.000 0.304 70 S C -0.738 173.811 174.600 -0.086 0.000 1.099 70 S CA -0.545 57.641 58.200 -0.023 0.000 1.003 70 S CB 1.504 64.745 63.200 0.068 0.000 1.092 70 S HN 0.028 nan 8.310 nan 0.000 0.525 71 Y N 0.401 120.877 120.300 0.294 0.000 2.499 71 Y HA 0.524 5.073 4.550 -0.001 0.000 0.347 71 Y C 0.247 176.141 175.900 -0.010 0.000 0.987 71 Y CA -0.895 57.320 58.100 0.192 0.000 1.044 71 Y CB 1.355 39.906 38.460 0.152 0.000 1.245 71 Y HN 0.481 nan 8.280 nan 0.000 0.461 72 R N 1.427 121.771 120.500 -0.260 0.000 2.297 72 R HA 0.438 4.777 4.340 -0.001 0.000 0.308 72 R C -0.310 175.789 176.300 -0.335 0.000 1.029 72 R CA -0.320 55.379 56.100 -0.670 0.000 0.929 72 R CB 1.004 30.690 30.300 -1.023 0.000 1.046 72 R HN 0.708 nan 8.270 nan 0.000 0.461 73 S N 4.814 120.206 115.700 -0.513 0.000 2.528 73 S HA 0.212 4.681 4.470 -0.001 0.000 0.277 73 S C -1.477 172.872 174.600 -0.418 0.000 1.297 73 S CA -1.570 56.134 58.200 -0.826 0.000 1.052 73 S CB 1.152 63.841 63.200 -0.853 0.000 0.917 73 S HN 0.618 nan 8.310 nan 0.000 0.492 74 P HA 0.061 nan 4.420 nan 0.000 0.236 74 P C 0.490 177.441 177.300 -0.581 0.000 1.177 74 P CA 0.610 63.368 63.100 -0.571 0.000 0.773 74 P CB -0.020 31.084 31.700 -0.993 0.000 0.878 75 W N 1.308 122.539 121.300 -0.115 0.000 2.526 75 W HA -0.001 4.659 4.660 -0.001 0.000 0.294 75 W C 2.474 178.952 176.519 -0.069 0.000 1.181 75 W CA 1.097 58.398 57.345 -0.074 0.000 1.373 75 W CB -0.826 28.600 29.460 -0.056 0.000 1.112 75 W HN -0.004 nan 8.180 nan 0.000 0.545 76 S N -0.617 115.132 115.700 0.081 0.000 2.523 76 S HA 0.121 4.590 4.470 -0.001 0.000 0.217 76 S C 0.637 175.224 174.600 -0.023 0.000 0.996 76 S CA 0.265 58.487 58.200 0.037 0.000 0.921 76 S CB -0.379 62.845 63.200 0.039 0.000 0.829 76 S HN 0.276 nan 8.310 nan 0.000 0.495 77 N N 2.055 120.705 118.700 -0.083 0.000 2.738 77 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 77 N C -0.595 174.862 175.510 -0.089 0.000 1.047 77 N CA 1.327 54.321 53.050 -0.092 0.000 0.707 77 N CB -1.430 37.033 38.487 -0.040 0.000 0.937 77 N HN 0.949 nan 8.380 nan 0.000 0.545 78 K N -1.102 119.214 120.400 -0.141 0.000 2.533 78 K HA 0.419 4.738 4.320 -0.001 0.000 0.272 78 K C -1.079 175.416 176.600 -0.175 0.000 0.985 78 K CA -0.913 55.327 56.287 -0.079 0.000 0.876 78 K CB 0.941 33.446 32.500 0.008 0.000 1.452 78 K HN -0.046 nan 8.250 nan 0.000 0.439 79 Y N 0.344 120.651 120.300 0.012 0.000 2.307 79 Y HA 0.305 4.855 4.550 -0.001 0.000 0.324 79 Y C -0.316 175.624 175.900 0.066 0.000 1.238 79 Y CA 0.215 58.335 58.100 0.034 0.000 1.280 79 Y CB 1.430 39.893 38.460 0.005 0.000 1.248 79 Y HN 0.689 nan 8.280 nan 0.000 0.508 80 D N 2.987 123.552 120.400 0.274 0.000 2.696 80 D HA 0.376 5.015 4.640 -0.001 0.000 0.251 80 D C -2.882 173.560 176.300 0.237 0.000 1.188 80 D CA -2.388 51.750 54.000 0.230 0.000 0.876 80 D CB 1.778 42.727 40.800 0.249 0.000 1.334 80 D HN 0.077 nan 8.370 nan 0.000 0.540 81 P HA 0.196 nan 4.420 nan 0.000 0.270 81 P C -2.550 174.823 177.300 0.121 0.000 1.227 81 P CA -0.910 62.259 63.100 0.116 0.000 0.788 81 P CB -0.113 31.630 31.700 0.072 0.000 0.926 82 P HA 0.098 nan 4.420 nan 0.000 0.267 82 P C -0.532 176.794 177.300 0.044 0.000 1.200 82 P CA 0.702 63.858 63.100 0.092 0.000 0.772 82 P CB 0.347 32.086 31.700 0.065 0.000 0.855 83 L N 2.174 123.410 121.223 0.022 0.000 2.319 83 L HA 0.362 4.702 4.340 -0.001 0.000 0.267 83 L C 0.565 177.403 176.870 -0.053 0.000 1.011 83 L CA -1.048 53.746 54.840 -0.076 0.000 0.818 83 L CB 1.466 43.369 42.059 -0.260 0.000 1.316 83 L HN 0.197 nan 8.230 nan 0.000 0.432 84 E N 1.372 121.531 120.200 -0.069 0.000 2.180 84 E HA 0.065 4.414 4.350 -0.001 0.000 0.283 84 E C -0.577 175.972 176.600 -0.084 0.000 1.061 84 E CA -0.034 56.334 56.400 -0.054 0.000 0.861 84 E CB 0.669 30.341 29.700 -0.047 0.000 1.056 84 E HN 0.491 nan 8.360 nan 0.000 0.407 85 D N 1.706 122.069 120.400 -0.061 0.000 2.697 85 D HA -0.147 4.492 4.640 -0.001 0.000 0.238 85 D C 0.197 176.418 176.300 -0.131 0.000 1.152 85 D CA 1.031 54.992 54.000 -0.065 0.000 0.666 85 D CB -0.589 40.180 40.800 -0.052 0.000 1.037 85 D HN 0.606 nan 8.370 nan 0.000 0.423 86 G N 0.191 108.866 108.800 -0.208 0.000 2.491 86 G HA2 0.478 4.438 3.960 -0.001 0.000 0.242 86 G HA3 0.478 4.438 3.960 -0.001 0.000 0.242 86 G C 0.381 175.248 174.900 -0.055 0.000 1.266 86 G CA -0.091 44.730 45.100 -0.465 0.000 0.844 86 G HN 0.688 nan 8.290 nan 0.000 0.571 87 A N 2.070 124.876 122.820 -0.024 0.000 2.524 87 A HA 0.520 4.839 4.320 -0.001 0.000 0.250 87 A C 0.450 178.178 177.584 0.241 0.000 1.078 87 A CA 0.461 52.559 52.037 0.103 0.000 0.761 87 A CB -0.054 18.979 19.000 0.055 0.000 1.012 87 A HN 0.649 nan 8.150 nan 0.000 0.500 88 M N 3.183 122.879 119.600 0.160 0.000 2.572 88 M HA 0.425 4.905 4.480 -0.001 0.000 0.299 88 M C -2.306 174.059 176.300 0.108 0.000 1.205 88 M CA -1.780 53.602 55.300 0.138 0.000 0.876 88 M CB 2.327 34.997 32.600 0.117 0.000 1.728 88 M HN 0.537 nan 8.290 nan 0.000 0.458 89 P HA 0.203 nan 4.420 nan 0.000 0.274 89 P C -0.615 176.713 177.300 0.045 0.000 1.237 89 P CA -0.412 62.737 63.100 0.082 0.000 0.793 89 P CB 0.408 32.144 31.700 0.061 0.000 0.977 90 S N 0.241 115.960 115.700 0.032 0.000 2.563 90 S HA 0.121 4.590 4.470 -0.001 0.000 0.269 90 S C 1.526 176.125 174.600 -0.002 0.000 1.364 90 S CA 0.029 58.237 58.200 0.013 0.000 1.010 90 S CB -0.095 63.108 63.200 0.005 0.000 0.877 90 S HN 0.607 nan 8.310 nan 0.000 0.549 91 A N 2.142 124.961 122.820 -0.001 0.000 1.908 91 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 91 A C 2.320 179.890 177.584 -0.023 0.000 1.181 91 A CA 1.690 53.722 52.037 -0.007 0.000 0.627 91 A CB -0.914 18.085 19.000 -0.001 0.000 0.818 91 A HN 0.871 nan 8.150 nan 0.000 0.445 92 R N -0.477 120.006 120.500 -0.028 0.000 2.080 92 R HA -0.162 4.177 4.340 -0.001 0.000 0.236 92 R C 2.017 178.263 176.300 -0.090 0.000 1.137 92 R CA 2.142 58.214 56.100 -0.046 0.000 0.943 92 R CB -0.837 29.439 30.300 -0.039 0.000 0.846 92 R HN 0.469 nan 8.270 nan 0.000 0.431 93 L N 1.139 122.299 121.223 -0.105 0.000 2.156 93 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 93 L C 2.607 179.400 176.870 -0.129 0.000 1.095 93 L CA 1.467 56.200 54.840 -0.180 0.000 0.770 93 L CB -0.492 41.465 42.059 -0.170 0.000 0.914 93 L HN 0.077 nan 8.230 nan 0.000 0.439 94 R N 0.226 120.686 120.500 -0.066 0.000 2.081 94 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 94 R C 2.128 178.397 176.300 -0.051 0.000 1.131 94 R CA 1.747 57.819 56.100 -0.046 0.000 0.960 94 R CB -0.347 29.942 30.300 -0.020 0.000 0.856 94 R HN 0.314 nan 8.270 nan 0.000 0.436 95 K N -0.164 120.207 120.400 -0.048 0.000 2.063 95 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 95 K C 1.967 178.536 176.600 -0.051 0.000 1.048 95 K CA 1.568 57.832 56.287 -0.037 0.000 0.928 95 K CB -0.391 32.091 32.500 -0.029 0.000 0.713 95 K HN 0.125 nan 8.250 nan 0.000 0.442 96 L N 1.884 123.050 121.223 -0.094 0.000 2.083 96 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 96 L C 2.292 179.107 176.870 -0.092 0.000 1.083 96 L CA 1.692 56.464 54.840 -0.113 0.000 0.752 96 L CB -0.392 41.522 42.059 -0.242 0.000 0.899 96 L HN 0.195 nan 8.230 nan 0.000 0.433 97 E N -1.168 118.968 120.200 -0.106 0.000 2.077 97 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 97 E C 2.136 178.692 176.600 -0.072 0.000 0.989 97 E CA 1.603 57.947 56.400 -0.092 0.000 0.800 97 E CB 0.015 29.663 29.700 -0.086 0.000 0.746 97 E HN 0.357 nan 8.360 nan 0.000 0.452 98 V N 1.287 121.175 119.914 -0.043 0.000 2.295 98 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 98 V C 2.064 178.178 176.094 0.032 0.000 1.049 98 V CA 2.134 64.434 62.300 0.000 0.000 1.024 98 V CB -0.468 31.367 31.823 0.020 0.000 0.648 98 V HN 0.298 nan 8.190 nan 0.000 0.447 99 E N 0.146 120.356 120.200 0.017 0.000 2.110 99 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 99 E C 2.277 178.904 176.600 0.046 0.000 0.988 99 E CA 1.282 57.698 56.400 0.028 0.000 0.804 99 E CB -0.297 29.410 29.700 0.012 0.000 0.745 99 E HN 0.613 nan 8.360 nan 0.000 0.458 100 A N 1.569 124.422 122.820 0.055 0.000 1.929 100 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 100 A C 1.887 179.598 177.584 0.211 0.000 1.176 100 A CA 0.973 53.097 52.037 0.145 0.000 0.628 100 A CB -0.331 18.755 19.000 0.144 0.000 0.816 100 A HN 0.139 nan 8.150 nan 0.000 0.444 101 N N 0.574 119.328 118.700 0.090 0.000 2.166 101 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 101 N C 1.195 176.862 175.510 0.261 0.000 1.019 101 N CA 1.430 54.544 53.050 0.108 0.000 0.856 101 N CB -0.313 38.101 38.487 -0.121 0.000 0.993 101 N HN 0.442 nan 8.380 nan 0.000 0.426 102 N N 1.200 120.021 118.700 0.203 0.000 2.216 102 N HA -0.028 4.711 4.740 -0.001 0.000 0.183 102 N C 1.723 177.294 175.510 0.102 0.000 1.017 102 N CA 0.817 53.968 53.050 0.168 0.000 0.861 102 N CB -0.378 38.176 38.487 0.112 0.000 0.986 102 N HN 0.194 nan 8.380 nan 0.000 0.428 103 A N 0.314 123.158 122.820 0.040 0.000 1.877 103 A HA -0.059 4.261 4.320 -0.001 0.000 0.216 103 A C 1.862 179.356 177.584 -0.150 0.000 1.186 103 A CA 1.030 53.004 52.037 -0.107 0.000 0.620 103 A CB -0.845 18.011 19.000 -0.240 0.000 0.822 103 A HN 0.197 nan 8.150 nan 0.000 0.443 104 F N 0.189 120.190 119.950 0.085 0.000 2.456 104 F HA -0.048 4.479 4.527 -0.001 0.000 0.298 104 F C 1.962 177.886 175.800 0.205 0.000 1.104 104 F CA 1.005 59.080 58.000 0.126 0.000 1.435 104 F CB -0.167 38.843 39.000 0.017 0.000 1.078 104 F HN 0.176 nan 8.300 nan 0.000 0.546 105 D N 0.133 120.719 120.400 0.310 0.000 2.117 105 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 105 D C 2.161 178.570 176.300 0.181 0.000 0.987 105 D CA 1.266 55.411 54.000 0.241 0.000 0.829 105 D CB -0.256 40.662 40.800 0.195 0.000 0.961 105 D HN 0.359 nan 8.370 nan 0.000 0.460 106 Q N -0.847 119.037 119.800 0.140 0.000 2.079 106 Q HA -0.178 4.161 4.340 -0.001 0.000 0.200 106 Q C 2.131 178.214 176.000 0.139 0.000 0.974 106 Q CA 1.014 56.874 55.803 0.095 0.000 0.840 106 Q CB -0.286 28.479 28.738 0.046 0.000 0.898 106 Q HN 0.442 nan 8.270 nan 0.000 0.430 107 Y N 1.645 121.978 120.300 0.055 0.000 2.128 107 Y HA -0.280 4.269 4.550 -0.001 0.000 0.284 107 Y C 2.501 178.587 175.900 0.310 0.000 1.154 107 Y CA 1.857 60.049 58.100 0.154 0.000 1.149 107 Y CB -0.090 38.435 38.460 0.108 0.000 0.976 107 Y HN -0.082 nan 8.280 nan 0.000 0.505 108 R N 0.299 121.054 120.500 0.426 0.000 2.083 108 R HA -0.197 4.142 4.340 -0.001 0.000 0.237 108 R C 1.782 178.218 176.300 0.226 0.000 1.137 108 R CA 2.140 58.429 56.100 0.316 0.000 0.951 108 R CB -0.491 29.924 30.300 0.191 0.000 0.851 108 R HN 0.380 nan 8.270 nan 0.000 0.434 109 D N 0.506 120.989 120.400 0.138 0.000 2.149 109 D HA -0.159 4.480 4.640 -0.001 0.000 0.198 109 D C 1.965 178.272 176.300 0.011 0.000 0.990 109 D CA 1.117 55.159 54.000 0.070 0.000 0.839 109 D CB -0.069 40.757 40.800 0.042 0.000 0.948 109 D HN 0.289 nan 8.370 nan 0.000 0.460 110 L N -1.135 120.065 121.223 -0.038 0.000 2.072 110 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 110 L C 2.085 178.782 176.870 -0.289 0.000 1.079 110 L CA 0.894 55.623 54.840 -0.184 0.000 0.752 110 L CB -0.213 41.696 42.059 -0.250 0.000 0.906 110 L HN 0.062 nan 8.230 nan 0.000 0.436 111 Y N -2.600 117.556 120.300 -0.240 0.000 2.503 111 Y HA 0.034 4.584 4.550 -0.000 0.000 0.277 111 Y C 1.708 177.313 175.900 -0.491 0.000 1.102 111 Y CA 0.544 58.390 58.100 -0.423 0.000 1.261 111 Y CB 0.440 38.500 38.460 -0.667 0.000 1.096 111 Y HN -0.009 nan 8.280 nan 0.000 0.546 112 F N -0.858 119.036 119.950 -0.094 0.000 2.712 112 F HA 0.154 4.680 4.527 -0.001 0.000 0.297 112 F C 0.610 176.363 175.800 -0.078 0.000 1.114 112 F CA -0.084 57.845 58.000 -0.117 0.000 1.305 112 F CB 0.208 39.142 39.000 -0.109 0.000 1.086 112 F HN -0.203 nan 8.300 nan 0.000 0.599 113 E N 0.710 120.973 120.200 0.106 0.000 2.389 113 E HA -0.119 4.230 4.350 -0.001 0.000 0.243 113 E C 0.532 177.169 176.600 0.062 0.000 1.154 113 E CA 0.370 56.797 56.400 0.045 0.000 0.723 113 E CB -1.575 28.122 29.700 -0.004 0.000 1.261 113 E HN 0.633 nan 8.360 nan 0.000 0.390 114 G N -1.717 107.140 108.800 0.093 0.000 2.356 114 G HA2 0.472 4.432 3.960 -0.001 0.000 0.266 114 G HA3 0.472 4.432 3.960 -0.001 0.000 0.266 114 G C 0.264 175.210 174.900 0.078 0.000 1.312 114 G CA 0.074 45.217 45.100 0.073 0.000 0.922 114 G HN 1.021 nan 8.290 nan 0.000 0.480 115 G N -2.168 106.670 108.800 0.063 0.000 2.645 115 G HA2 0.283 4.243 3.960 -0.001 0.000 0.246 115 G HA3 0.283 4.243 3.960 -0.001 0.000 0.246 115 G C -0.262 174.661 174.900 0.038 0.000 1.322 115 G CA 0.645 45.772 45.100 0.045 0.000 0.898 115 G HN 1.899 nan 8.290 nan 0.000 0.573 116 V N 0.368 120.302 119.914 0.032 0.000 2.789 116 V HA 0.785 4.904 4.120 -0.001 0.000 0.311 116 V C 0.373 176.515 176.094 0.080 0.000 1.073 116 V CA 0.135 62.486 62.300 0.085 0.000 0.921 116 V CB 1.883 33.771 31.823 0.109 0.000 1.009 116 V HN 1.792 nan 8.190 nan 0.000 0.426 117 S N 2.241 118.037 115.700 0.160 0.000 2.600 117 S HA 0.924 5.393 4.470 -0.001 0.000 0.300 117 S C -0.693 173.996 174.600 0.149 0.000 1.087 117 S CA -0.725 57.557 58.200 0.137 0.000 0.965 117 S CB 2.125 65.422 63.200 0.162 0.000 1.089 117 S HN 0.660 nan 8.310 nan 0.000 0.496 118 S N 0.344 116.024 115.700 -0.032 0.000 2.533 118 S HA 0.610 5.079 4.470 -0.001 0.000 0.271 118 S C -1.389 172.922 174.600 -0.482 0.000 1.143 118 S CA -0.713 57.293 58.200 -0.323 0.000 0.891 118 S CB 1.672 64.681 63.200 -0.320 0.000 1.105 118 S HN 0.756 nan 8.310 nan 0.000 0.468 119 V N 3.184 122.689 119.914 -0.681 0.000 2.487 119 V HA 0.524 4.644 4.120 -0.001 0.000 0.298 119 V C -1.638 174.023 176.094 -0.721 0.000 1.028 119 V CA -0.586 61.393 62.300 -0.536 0.000 0.860 119 V CB 1.028 32.682 31.823 -0.282 0.000 0.991 119 V HN 0.907 nan 8.190 nan 0.000 0.427 120 Y N 4.868 125.159 120.300 -0.015 0.000 2.331 120 Y HA 0.676 5.225 4.550 -0.001 0.000 0.334 120 Y C -0.061 175.919 175.900 0.134 0.000 0.960 120 Y CA -0.747 57.406 58.100 0.088 0.000 1.130 120 Y CB 1.588 40.172 38.460 0.206 0.000 1.164 120 Y HN 0.410 nan 8.280 nan 0.000 0.458 121 L N 3.356 124.705 121.223 0.209 0.000 2.334 121 L HA 0.598 4.938 4.340 -0.001 0.000 0.272 121 L C -0.990 176.054 176.870 0.289 0.000 1.020 121 L CA -0.924 53.948 54.840 0.054 0.000 0.812 121 L CB 1.532 43.544 42.059 -0.078 0.000 1.264 121 L HN 0.751 nan 8.230 nan 0.000 0.439 122 W N 0.105 121.477 121.300 0.120 0.000 3.032 122 W HA 0.556 5.215 4.660 -0.002 0.000 0.335 122 W C -1.372 175.217 176.519 0.117 0.000 1.154 122 W CA -0.922 56.483 57.345 0.100 0.000 1.204 122 W CB 0.434 29.955 29.460 0.102 0.000 1.416 122 W HN 0.324 nan 8.180 nan 0.000 0.521 123 D N 2.271 122.832 120.400 0.269 0.000 2.345 123 D HA 0.401 5.040 4.640 -0.001 0.000 0.247 123 D C -0.055 176.361 176.300 0.192 0.000 1.108 123 D CA 0.180 54.281 54.000 0.167 0.000 0.894 123 D CB 1.043 41.908 40.800 0.107 0.000 1.203 123 D HN 0.277 nan 8.370 nan 0.000 0.430 124 L N 1.505 122.797 121.223 0.115 0.000 2.286 124 L HA 0.300 4.639 4.340 -0.001 0.000 0.265 124 L C 1.059 177.914 176.870 -0.024 0.000 1.012 124 L CA -0.940 53.945 54.840 0.075 0.000 0.818 124 L CB 1.398 43.487 42.059 0.050 0.000 1.337 124 L HN 0.361 nan 8.230 nan 0.000 0.438 125 D N -0.566 119.765 120.400 -0.115 0.000 2.123 125 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 125 D C 0.618 176.539 176.300 -0.633 0.000 0.992 125 D CA 1.980 55.752 54.000 -0.381 0.000 0.833 125 D CB 0.128 40.647 40.800 -0.468 0.000 0.954 125 D HN 0.534 nan 8.370 nan 0.000 0.455 126 H N -1.320 117.764 119.070 0.022 0.000 2.562 126 H HA 0.511 5.066 4.556 -0.001 0.000 0.249 126 H C 0.789 176.109 175.328 -0.014 0.000 1.195 126 H CA -0.131 55.921 56.048 0.007 0.000 0.938 126 H CB 0.964 30.724 29.762 -0.004 0.000 1.891 126 H HN 0.157 nan 8.280 nan 0.000 0.595 127 G N 0.179 109.006 108.800 0.045 0.000 2.534 127 G HA2 0.181 4.140 3.960 -0.001 0.000 0.142 127 G HA3 0.181 4.140 3.960 -0.001 0.000 0.142 127 G C -1.556 173.399 174.900 0.092 0.000 1.178 127 G CA -0.306 44.808 45.100 0.024 0.000 1.037 127 G HN 0.257 nan 8.290 nan 0.000 0.474 128 F N -1.518 118.320 119.950 -0.187 0.000 2.779 128 F HA 0.960 5.486 4.527 -0.000 0.000 0.316 128 F C -0.277 175.293 175.800 -0.384 0.000 1.164 128 F CA -0.768 57.075 58.000 -0.262 0.000 0.924 128 F CB 1.205 40.047 39.000 -0.263 0.000 1.348 128 F HN 1.570 nan 8.300 nan 0.000 0.467 129 A N -0.041 122.483 122.820 -0.493 0.000 2.569 129 A HA 1.011 5.331 4.320 -0.001 0.000 0.290 129 A C -0.738 176.155 177.584 -1.152 0.000 1.136 129 A CA -0.485 51.046 52.037 -0.842 0.000 0.710 129 A CB 1.360 19.854 19.000 -0.843 0.000 1.303 129 A HN 2.103 nan 8.150 nan 0.000 0.413 130 G N -1.597 106.593 108.800 -1.017 0.000 2.559 130 G HA2 0.638 4.597 3.960 -0.001 0.000 0.291 130 G HA3 0.638 4.597 3.960 -0.001 0.000 0.291 130 G C -2.012 172.647 174.900 -0.401 0.000 1.424 130 G CA 0.102 44.742 45.100 -0.768 0.000 0.786 130 G HN 1.730 nan 8.290 nan 0.000 0.485 131 V N -0.034 119.801 119.914 -0.132 0.000 2.656 131 V HA 0.753 4.872 4.120 -0.001 0.000 0.307 131 V C -1.193 174.827 176.094 -0.122 0.000 1.051 131 V CA -0.865 61.364 62.300 -0.119 0.000 0.893 131 V CB 1.644 33.359 31.823 -0.180 0.000 0.999 131 V HN 0.619 nan 8.190 nan 0.000 0.426 132 I N 7.175 127.641 120.570 -0.172 0.000 2.355 132 I HA 0.498 4.668 4.170 -0.001 0.000 0.288 132 I C -0.393 175.676 176.117 -0.080 0.000 0.999 132 I CA 0.034 61.158 61.300 -0.292 0.000 1.163 132 I CB 1.508 39.109 38.000 -0.665 0.000 1.316 132 I HN 0.370 nan 8.210 nan 0.000 0.454 133 L N 7.161 128.351 121.223 -0.056 0.000 2.346 133 L HA 0.680 5.020 4.340 -0.001 0.000 0.276 133 L C -0.642 176.250 176.870 0.037 0.000 1.006 133 L CA -0.604 54.263 54.840 0.045 0.000 0.817 133 L CB 1.735 43.859 42.059 0.109 0.000 1.272 133 L HN 0.446 nan 8.230 nan 0.000 0.421 134 I N 3.037 123.647 120.570 0.067 0.000 2.534 134 I HA 0.387 4.556 4.170 -0.001 0.000 0.288 134 I C -0.715 175.436 176.117 0.056 0.000 1.077 134 I CA -0.582 60.697 61.300 -0.036 0.000 1.051 134 I CB 2.514 40.364 38.000 -0.249 0.000 1.234 134 I HN 0.533 nan 8.210 nan 0.000 0.425 135 K N 5.600 126.018 120.400 0.030 0.000 2.426 135 K HA 0.601 4.921 4.320 -0.001 0.000 0.254 135 K C -1.274 175.383 176.600 0.096 0.000 0.936 135 K CA -0.721 55.647 56.287 0.134 0.000 0.801 135 K CB 1.908 34.481 32.500 0.122 0.000 1.139 135 K HN 0.446 nan 8.250 nan 0.000 0.424 136 K N 2.617 123.142 120.400 0.207 0.000 2.443 136 K HA 0.642 4.961 4.320 -0.001 0.000 0.252 136 K C -1.871 174.871 176.600 0.236 0.000 0.933 136 K CA -0.488 55.916 56.287 0.196 0.000 0.792 136 K CB 2.085 34.742 32.500 0.261 0.000 1.185 136 K HN 0.613 nan 8.250 nan 0.000 0.425 137 A N 2.381 125.302 122.820 0.167 0.000 2.354 137 A HA 0.817 5.137 4.320 -0.001 0.000 0.321 137 A C 0.062 177.723 177.584 0.129 0.000 1.125 137 A CA -0.411 51.720 52.037 0.157 0.000 0.799 137 A CB 1.253 20.319 19.000 0.110 0.000 1.293 137 A HN 0.804 nan 8.150 nan 0.000 0.452 138 G N -0.529 108.346 108.800 0.125 0.000 2.508 138 G HA2 0.427 4.386 3.960 -0.001 0.000 0.278 138 G HA3 0.427 4.386 3.960 -0.001 0.000 0.278 138 G C -0.648 174.295 174.900 0.072 0.000 1.389 138 G CA -0.002 45.157 45.100 0.099 0.000 1.050 138 G HN 0.736 nan 8.290 nan 0.000 0.522 139 D N -1.048 119.386 120.400 0.057 0.000 2.316 139 D HA 0.361 5.000 4.640 -0.001 0.000 0.245 139 D C 1.176 177.502 176.300 0.043 0.000 1.171 139 D CA -0.148 53.878 54.000 0.043 0.000 0.856 139 D CB 0.955 41.775 40.800 0.033 0.000 1.090 139 D HN 0.327 nan 8.370 nan 0.000 0.476 140 G N 2.334 111.157 108.800 0.038 0.000 3.181 140 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.219 140 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.219 140 G C 0.990 175.906 174.900 0.027 0.000 1.182 140 G CA -0.234 44.887 45.100 0.035 0.000 0.791 140 G HN 0.459 nan 8.290 nan 0.000 0.537 141 S N -0.295 115.420 115.700 0.025 0.000 2.524 141 S HA 0.159 4.628 4.470 -0.001 0.000 0.216 141 S C 1.038 175.651 174.600 0.022 0.000 0.987 141 S CA -0.023 58.189 58.200 0.021 0.000 0.909 141 S CB 0.295 63.505 63.200 0.017 0.000 0.781 141 S HN 0.369 nan 8.310 nan 0.000 0.521 142 K N 1.401 121.817 120.400 0.028 0.000 2.185 142 K HA 0.255 4.575 4.320 -0.001 0.000 0.271 142 K C 0.536 177.155 176.600 0.033 0.000 1.013 142 K CA -0.535 55.769 56.287 0.029 0.000 0.943 142 K CB 0.486 33.005 32.500 0.032 0.000 0.998 142 K HN -0.248 nan 8.250 nan 0.000 0.468 143 K N 1.185 121.604 120.400 0.031 0.000 2.360 143 K HA -0.009 4.311 4.320 -0.001 0.000 0.201 143 K C 0.528 177.155 176.600 0.045 0.000 1.046 143 K CA 1.033 57.341 56.287 0.034 0.000 0.945 143 K CB -0.140 32.377 32.500 0.029 0.000 0.750 143 K HN 0.515 nan 8.250 nan 0.000 0.464 144 I N 2.229 122.829 120.570 0.051 0.000 2.337 144 I HA 0.127 4.296 4.170 -0.001 0.000 0.285 144 I C -0.198 175.967 176.117 0.080 0.000 1.041 144 I CA -0.552 60.790 61.300 0.070 0.000 1.199 144 I CB 0.905 38.946 38.000 0.068 0.000 1.370 144 I HN -0.217 nan 8.210 nan 0.000 0.470 145 K N 4.403 124.857 120.400 0.090 0.000 2.144 145 K HA 0.693 5.012 4.320 -0.001 0.000 0.270 145 K C 0.240 176.927 176.600 0.145 0.000 1.005 145 K CA -0.475 55.872 56.287 0.100 0.000 0.932 145 K CB 1.760 34.309 32.500 0.081 0.000 1.021 145 K HN 0.754 nan 8.250 nan 0.000 0.462 146 G N 0.487 109.384 108.800 0.161 0.000 2.731 146 G HA2 0.449 4.409 3.960 -0.001 0.000 0.298 146 G HA3 0.449 4.409 3.960 -0.001 0.000 0.298 146 G C -1.720 173.334 174.900 0.256 0.000 1.424 146 G CA -0.435 44.801 45.100 0.227 0.000 1.029 146 G HN 0.672 nan 8.290 nan 0.000 0.518 147 C N 3.824 123.339 119.300 0.358 0.000 2.482 147 C HA 0.888 5.348 4.460 -0.001 0.000 0.317 147 C C -1.288 174.029 174.990 0.545 0.000 1.197 147 C CA -0.821 58.449 59.018 0.421 0.000 1.432 147 C CB 0.834 28.809 27.740 0.391 0.000 2.062 147 C HN 0.781 nan 8.230 nan 0.000 0.471 148 W N 6.412 127.880 121.300 0.281 0.000 2.600 148 W HA 0.522 5.182 4.660 0.000 0.000 0.325 148 W C -1.625 175.028 176.519 0.223 0.000 1.034 148 W CA -0.215 57.268 57.345 0.231 0.000 1.226 148 W CB 1.635 31.246 29.460 0.252 0.000 1.379 148 W HN 0.656 nan 8.180 nan 0.000 0.466 149 D N 3.562 124.069 120.400 0.179 0.000 2.408 149 D HA 0.296 4.936 4.640 -0.001 0.000 0.243 149 D C -0.757 175.522 176.300 -0.035 0.000 1.075 149 D CA -0.146 53.973 54.000 0.199 0.000 0.832 149 D CB 2.183 43.105 40.800 0.204 0.000 1.162 149 D HN 0.030 nan 8.370 nan 0.000 0.515 150 S N 1.593 117.403 115.700 0.183 0.000 2.462 150 S HA 0.585 5.054 4.470 -0.001 0.000 0.294 150 S C 0.170 174.732 174.600 -0.063 0.000 1.144 150 S CA -0.611 57.617 58.200 0.047 0.000 1.088 150 S CB 0.763 64.188 63.200 0.376 0.000 1.009 150 S HN 0.281 nan 8.310 nan 0.000 0.484 151 I N 4.329 124.759 120.570 -0.235 0.000 2.466 151 I HA 0.273 4.442 4.170 -0.001 0.000 0.279 151 I C -0.765 175.198 176.117 -0.257 0.000 1.033 151 I CA -0.437 60.787 61.300 -0.127 0.000 1.123 151 I CB 0.908 38.911 38.000 0.006 0.000 1.237 151 I HN 0.526 nan 8.210 nan 0.000 0.460 152 H N 5.825 124.869 119.070 -0.044 0.000 2.638 152 H HA 0.380 4.935 4.556 -0.001 0.000 0.303 152 H C -0.624 174.629 175.328 -0.125 0.000 1.034 152 H CA -0.529 55.472 56.048 -0.077 0.000 1.225 152 H CB 2.294 31.981 29.762 -0.124 0.000 1.394 152 H HN 0.185 nan 8.280 nan 0.000 0.477 153 V N 4.713 124.624 119.914 -0.005 0.000 2.383 153 V HA 0.115 4.235 4.120 -0.001 0.000 0.275 153 V C 0.274 176.333 176.094 -0.059 0.000 1.036 153 V CA -0.538 61.714 62.300 -0.079 0.000 0.889 153 V CB 1.870 33.666 31.823 -0.044 0.000 0.985 153 V HN 0.403 nan 8.190 nan 0.000 0.459 154 V N 5.531 125.369 119.914 -0.126 0.000 2.495 154 V HA 0.566 4.686 4.120 -0.001 0.000 0.298 154 V C -0.352 175.615 176.094 -0.211 0.000 1.031 154 V CA -0.290 61.938 62.300 -0.119 0.000 0.871 154 V CB 2.039 33.814 31.823 -0.080 0.000 0.988 154 V HN 1.015 nan 8.190 nan 0.000 0.432 155 E N 4.686 124.780 120.200 -0.177 0.000 2.165 155 E HA 0.558 4.907 4.350 -0.001 0.000 0.266 155 E C -1.426 174.972 176.600 -0.337 0.000 0.889 155 E CA -0.551 55.704 56.400 -0.241 0.000 0.756 155 E CB 2.352 31.995 29.700 -0.095 0.000 1.131 155 E HN 0.507 nan 8.360 nan 0.000 0.411 156 V N 3.793 123.348 119.914 -0.599 0.000 2.378 156 V HA 0.180 4.300 4.120 -0.001 0.000 0.288 156 V C -0.324 175.434 176.094 -0.560 0.000 1.016 156 V CA -0.928 60.889 62.300 -0.805 0.000 0.840 156 V CB 1.375 32.310 31.823 -1.480 0.000 0.994 156 V HN 0.611 nan 8.190 nan 0.000 0.431 157 Q N 3.525 123.120 119.800 -0.342 0.000 2.360 157 Q HA 0.364 4.703 4.340 -0.001 0.000 0.254 157 Q C -0.243 175.666 176.000 -0.151 0.000 0.975 157 Q CA -0.080 55.621 55.803 -0.170 0.000 0.912 157 Q CB 1.729 30.427 28.738 -0.067 0.000 1.212 157 Q HN 0.707 nan 8.270 nan 0.000 0.452 158 E N 2.510 122.657 120.200 -0.087 0.000 2.089 158 E HA 0.147 4.497 4.350 -0.001 0.000 0.284 158 E C -0.551 176.068 176.600 0.032 0.000 1.023 158 E CA -0.219 56.182 56.400 0.001 0.000 0.819 158 E CB 0.921 30.678 29.700 0.095 0.000 1.076 158 E HN 0.119 nan 8.360 nan 0.000 0.396 159 K N 2.090 122.503 120.400 0.023 0.000 2.262 159 K HA 0.202 4.521 4.320 -0.001 0.000 0.282 159 K C -0.256 176.361 176.600 0.028 0.000 1.066 159 K CA -0.366 55.931 56.287 0.016 0.000 0.901 159 K CB 1.242 33.745 32.500 0.004 0.000 1.089 159 K HN 0.254 nan 8.250 nan 0.000 0.476 160 S N 2.015 117.732 115.700 0.029 0.000 2.571 160 S HA -0.012 4.457 4.470 -0.001 0.000 0.297 160 S C 0.018 174.628 174.600 0.016 0.000 1.234 160 S CA 0.156 58.373 58.200 0.029 0.000 1.120 160 S CB 0.067 63.285 63.200 0.030 0.000 0.923 160 S HN 0.500 nan 8.310 nan 0.000 0.504 161 S N 2.289 118.000 115.700 0.018 0.000 2.532 161 S HA 0.777 5.247 4.470 -0.001 0.000 0.301 161 S C 0.697 175.311 174.600 0.024 0.000 1.083 161 S CA 0.158 58.373 58.200 0.026 0.000 1.025 161 S CB 1.424 64.639 63.200 0.024 0.000 1.056 161 S HN 0.954 nan 8.310 nan 0.000 0.494 162 G N 2.852 111.670 108.800 0.030 0.000 3.732 162 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.220 162 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.220 162 G C 0.186 175.104 174.900 0.030 0.000 0.903 162 G CA -0.449 44.676 45.100 0.042 0.000 0.896 162 G HN 0.530 nan 8.290 nan 0.000 0.685 163 R N 0.808 121.321 120.500 0.022 0.000 2.613 163 R HA 0.447 4.787 4.340 -0.001 0.000 0.361 163 R C -0.041 176.273 176.300 0.023 0.000 1.072 163 R CA 0.254 56.361 56.100 0.011 0.000 1.089 163 R CB 0.329 30.634 30.300 0.009 0.000 1.343 163 R HN 0.290 nan 8.270 nan 0.000 0.571 164 T N -0.650 113.926 114.554 0.037 0.000 2.885 164 T HA 0.772 5.121 4.350 -0.001 0.000 0.322 164 T C -1.908 172.824 174.700 0.054 0.000 1.387 164 T CA -0.352 61.781 62.100 0.054 0.000 1.041 164 T CB 1.764 70.659 68.868 0.045 0.000 1.287 164 T HN 0.194 nan 8.240 nan 0.000 0.491 165 A N 2.212 125.062 122.820 0.050 0.000 2.604 165 A HA 0.675 4.994 4.320 -0.001 0.000 0.295 165 A C -1.851 175.655 177.584 -0.129 0.000 1.067 165 A CA -0.629 51.355 52.037 -0.088 0.000 0.683 165 A CB 1.279 20.161 19.000 -0.196 0.000 1.281 165 A HN 1.014 nan 8.150 nan 0.000 0.407 166 H N 0.204 119.093 119.070 -0.302 0.000 2.476 166 H HA 0.681 5.237 4.556 -0.001 0.000 0.328 166 H C -1.809 173.305 175.328 -0.356 0.000 1.073 166 H CA -0.121 55.811 56.048 -0.194 0.000 1.229 166 H CB 0.598 30.293 29.762 -0.112 0.000 1.432 166 H HN 0.511 nan 8.280 nan 0.000 0.477 167 Y N 3.559 123.573 120.300 -0.476 0.000 2.331 167 Y HA 0.275 4.825 4.550 -0.001 0.000 0.338 167 Y C 0.094 175.767 175.900 -0.378 0.000 0.992 167 Y CA -0.804 57.096 58.100 -0.332 0.000 1.121 167 Y CB 1.408 39.739 38.460 -0.215 0.000 1.184 167 Y HN 0.513 nan 8.280 nan 0.000 0.469 168 K N 3.745 124.092 120.400 -0.088 0.000 2.323 168 K HA 0.642 4.962 4.320 -0.001 0.000 0.259 168 K C -2.011 174.583 176.600 -0.010 0.000 0.947 168 K CA -0.872 55.395 56.287 -0.033 0.000 0.819 168 K CB 1.084 33.604 32.500 0.034 0.000 1.109 168 K HN 0.633 nan 8.250 nan 0.000 0.429 169 L N 3.517 124.741 121.223 0.003 0.000 2.349 169 L HA 0.487 4.827 4.340 -0.001 0.000 0.278 169 L C -1.375 175.515 176.870 0.034 0.000 0.996 169 L CA 0.147 54.996 54.840 0.015 0.000 0.825 169 L CB 2.044 44.110 42.059 0.011 0.000 1.243 169 L HN 0.641 nan 8.230 nan 0.000 0.412 170 T N 3.060 117.638 114.554 0.040 0.000 2.791 170 T HA 0.609 4.958 4.350 -0.001 0.000 0.288 170 T C -0.489 174.236 174.700 0.042 0.000 0.999 170 T CA -0.479 61.647 62.100 0.043 0.000 0.952 170 T CB 1.054 69.951 68.868 0.049 0.000 0.938 170 T HN 0.590 nan 8.240 nan 0.000 0.444 171 S N 2.341 118.060 115.700 0.032 0.000 2.519 171 S HA 0.651 5.120 4.470 -0.001 0.000 0.309 171 S C -0.183 174.359 174.600 -0.098 0.000 1.100 171 S CA -0.739 57.444 58.200 -0.027 0.000 1.059 171 S CB 1.588 64.854 63.200 0.110 0.000 1.008 171 S HN 0.652 nan 8.310 nan 0.000 0.478 172 T N 2.535 116.986 114.554 -0.173 0.000 2.807 172 T HA 0.565 4.915 4.350 -0.001 0.000 0.279 172 T C -0.695 173.841 174.700 -0.273 0.000 0.993 172 T CA -0.447 61.550 62.100 -0.172 0.000 0.970 172 T CB 1.255 70.061 68.868 -0.103 0.000 0.950 172 T HN 0.336 nan 8.240 nan 0.000 0.441 173 V N 4.872 124.590 119.914 -0.327 0.000 2.487 173 V HA 0.497 4.616 4.120 -0.001 0.000 0.298 173 V C -0.331 175.431 176.094 -0.553 0.000 1.028 173 V CA -0.752 61.230 62.300 -0.529 0.000 0.860 173 V CB 1.565 32.941 31.823 -0.744 0.000 0.991 173 V HN 0.854 nan 8.190 nan 0.000 0.427 174 M N 6.131 125.374 119.600 -0.595 0.000 2.268 174 M HA 0.646 5.125 4.480 -0.001 0.000 0.344 174 M C -1.167 174.592 176.300 -0.901 0.000 1.106 174 M CA -0.643 54.192 55.300 -0.774 0.000 1.010 174 M CB 1.913 34.061 32.600 -0.753 0.000 1.649 174 M HN 0.473 nan 8.290 nan 0.000 0.443 175 L N 4.034 124.696 121.223 -0.936 0.000 2.436 175 L HA 0.708 5.048 4.340 -0.001 0.000 0.268 175 L C -2.170 174.464 176.870 -0.393 0.000 0.974 175 L CA -0.057 54.462 54.840 -0.535 0.000 0.826 175 L CB 1.699 43.405 42.059 -0.588 0.000 1.291 175 L HN 0.661 nan 8.230 nan 0.000 0.406 176 W N 6.362 127.742 121.300 0.134 0.000 3.022 176 W HA 0.669 5.329 4.660 -0.001 0.000 0.335 176 W C -1.567 175.058 176.519 0.177 0.000 1.133 176 W CA -0.739 56.702 57.345 0.160 0.000 1.219 176 W CB 2.167 31.689 29.460 0.102 0.000 1.409 176 W HN 0.338 nan 8.180 nan 0.000 0.507 177 L N 1.740 123.206 121.223 0.404 0.000 2.431 177 L HA 0.454 4.794 4.340 -0.001 0.000 0.266 177 L C -0.392 176.623 176.870 0.241 0.000 0.978 177 L CA -0.542 54.484 54.840 0.309 0.000 0.822 177 L CB 2.535 44.795 42.059 0.335 0.000 1.310 177 L HN 0.365 nan 8.230 nan 0.000 0.409 178 Q N 1.550 121.460 119.800 0.183 0.000 2.289 178 Q HA 0.679 5.018 4.340 -0.001 0.000 0.270 178 Q C -1.485 174.579 176.000 0.107 0.000 1.038 178 Q CA -0.566 55.317 55.803 0.133 0.000 0.812 178 Q CB 2.492 31.293 28.738 0.105 0.000 1.300 178 Q HN 0.726 nan 8.270 nan 0.000 0.427 179 T N 0.618 115.227 114.554 0.092 0.000 2.887 179 T HA 0.667 5.017 4.350 -0.001 0.000 0.288 179 T C -0.747 173.987 174.700 0.056 0.000 1.021 179 T CA -0.833 61.312 62.100 0.074 0.000 1.000 179 T CB 1.264 70.178 68.868 0.077 0.000 1.034 179 T HN 0.622 nan 8.240 nan 0.000 0.467 180 N N 1.169 119.896 118.700 0.046 0.000 2.540 180 N HA 0.447 5.186 4.740 -0.001 0.000 0.275 180 N C -1.280 174.249 175.510 0.031 0.000 1.053 180 N CA -0.817 52.254 53.050 0.036 0.000 0.876 180 N CB 1.725 40.230 38.487 0.030 0.000 1.284 180 N HN 0.524 nan 8.380 nan 0.000 0.518 181 K N 0.498 120.916 120.400 0.030 0.000 2.426 181 K HA 0.428 4.748 4.320 -0.001 0.000 0.251 181 K C 0.482 177.095 176.600 0.021 0.000 0.941 181 K CA -0.765 55.538 56.287 0.025 0.000 0.808 181 K CB 1.877 34.393 32.500 0.028 0.000 1.265 181 K HN 0.218 nan 8.250 nan 0.000 0.432 182 T N 0.954 115.519 114.554 0.018 0.000 2.592 182 T HA -0.242 4.107 4.350 -0.001 0.000 0.267 182 T C 1.728 176.438 174.700 0.016 0.000 1.060 182 T CA 2.339 64.448 62.100 0.015 0.000 1.167 182 T CB -0.352 68.524 68.868 0.013 0.000 0.863 182 T HN 0.897 nan 8.240 nan 0.000 0.431 183 G N 0.745 109.555 108.800 0.017 0.000 2.404 183 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.215 183 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.215 183 G C 1.649 176.561 174.900 0.020 0.000 1.174 183 G CA 1.133 46.244 45.100 0.017 0.000 0.780 183 G HN 0.640 nan 8.290 nan 0.000 0.537 184 S N 0.047 115.762 115.700 0.024 0.000 2.577 184 S HA 0.464 4.934 4.470 -0.001 0.000 0.219 184 S C 1.495 176.111 174.600 0.027 0.000 0.962 184 S CA 0.680 58.897 58.200 0.027 0.000 0.921 184 S CB 0.095 63.316 63.200 0.035 0.000 0.789 184 S HN 1.345 nan 8.310 nan 0.000 0.497 185 G N 1.752 110.566 108.800 0.024 0.000 2.574 185 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.286 185 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.286 185 G C -0.206 174.710 174.900 0.027 0.000 1.212 185 G CA 0.186 45.300 45.100 0.022 0.000 0.979 185 G HN 0.645 nan 8.290 nan 0.000 0.557 186 T N 1.550 116.120 114.554 0.028 0.000 2.767 186 T HA 0.636 4.985 4.350 -0.001 0.000 0.288 186 T C 0.300 175.023 174.700 0.038 0.000 0.963 186 T CA 0.135 62.255 62.100 0.033 0.000 1.019 186 T CB 1.104 69.989 68.868 0.029 0.000 0.923 186 T HN 0.499 nan 8.240 nan 0.000 0.468 187 M N 3.476 123.106 119.600 0.051 0.000 2.253 187 M HA 0.386 4.865 4.480 -0.001 0.000 0.314 187 M C -0.655 175.689 176.300 0.073 0.000 1.019 187 M CA -0.607 54.728 55.300 0.057 0.000 0.932 187 M CB 1.465 34.106 32.600 0.069 0.000 1.606 187 M HN 0.504 nan 8.290 nan 0.000 0.430 188 N N 2.893 121.633 118.700 0.067 0.000 2.483 188 N HA 0.505 5.245 4.740 -0.001 0.000 0.267 188 N C -1.853 173.703 175.510 0.076 0.000 0.998 188 N CA -0.508 52.596 53.050 0.090 0.000 0.918 188 N CB 1.577 40.112 38.487 0.080 0.000 1.215 188 N HN 0.360 nan 8.380 nan 0.000 0.500 189 L N 2.417 123.702 121.223 0.104 0.000 2.305 189 L HA 0.834 5.174 4.340 -0.001 0.000 0.284 189 L C -0.065 176.861 176.870 0.092 0.000 1.013 189 L CA -0.251 54.598 54.840 0.015 0.000 0.819 189 L CB 0.992 43.062 42.059 0.019 0.000 1.227 189 L HN 0.542 nan 8.230 nan 0.000 0.417 190 G N 1.936 110.717 108.800 -0.032 0.000 2.696 190 G HA2 0.785 4.745 3.960 -0.001 0.000 0.295 190 G HA3 0.785 4.745 3.960 -0.001 0.000 0.295 190 G C -0.872 173.902 174.900 -0.209 0.000 1.398 190 G CA -0.087 45.000 45.100 -0.021 0.000 0.920 190 G HN 1.030 nan 8.290 nan 0.000 0.492 191 G N -0.863 107.723 108.800 -0.357 0.000 2.344 191 G HA2 0.732 4.691 3.960 -0.001 0.000 0.282 191 G HA3 0.732 4.691 3.960 -0.001 0.000 0.282 191 G C -0.678 174.015 174.900 -0.344 0.000 1.281 191 G CA 0.882 45.831 45.100 -0.252 0.000 0.877 191 G HN 2.207 nan 8.290 nan 0.000 0.494 192 S N -1.624 113.948 115.700 -0.214 0.000 2.552 192 S HA 0.761 5.230 4.470 -0.001 0.000 0.272 192 S C -1.706 172.797 174.600 -0.161 0.000 1.150 192 S CA -0.568 57.480 58.200 -0.253 0.000 0.849 192 S CB 1.902 64.958 63.200 -0.240 0.000 1.113 192 S HN 1.876 nan 8.310 nan 0.000 0.458 193 L N 1.103 122.218 121.223 -0.181 0.000 2.401 193 L HA 0.867 5.206 4.340 -0.001 0.000 0.266 193 L C -0.997 175.804 176.870 -0.116 0.000 0.991 193 L CA 0.159 54.926 54.840 -0.123 0.000 0.818 193 L CB 2.441 44.431 42.059 -0.116 0.000 1.321 193 L HN 0.978 nan 8.230 nan 0.000 0.413 194 T N 4.048 118.559 114.554 -0.072 0.000 2.861 194 T HA 0.698 5.048 4.350 -0.001 0.000 0.287 194 T C -0.817 173.867 174.700 -0.027 0.000 1.003 194 T CA -0.736 61.333 62.100 -0.052 0.000 0.977 194 T CB 1.458 70.305 68.868 -0.036 0.000 0.996 194 T HN 0.393 nan 8.240 nan 0.000 0.448 195 R N 1.758 122.250 120.500 -0.013 0.000 2.837 195 R HA 0.558 4.898 4.340 -0.001 0.000 0.271 195 R C -0.989 175.323 176.300 0.020 0.000 0.993 195 R CA -0.816 55.287 56.100 0.006 0.000 0.931 195 R CB 2.557 32.865 30.300 0.013 0.000 1.206 195 R HN 0.656 nan 8.270 nan 0.000 0.474 196 Q N 2.076 121.890 119.800 0.023 0.000 2.389 196 Q HA 0.661 5.001 4.340 -0.001 0.000 0.277 196 Q C -1.400 174.616 176.000 0.027 0.000 1.082 196 Q CA -0.649 55.171 55.803 0.029 0.000 0.810 196 Q CB 2.667 31.423 28.738 0.030 0.000 1.374 196 Q HN 0.652 nan 8.270 nan 0.000 0.422 197 M N 0.844 120.459 119.600 0.024 0.000 2.575 197 M HA 0.631 5.111 4.480 -0.001 0.000 0.284 197 M C -1.941 174.361 176.300 0.004 0.000 1.253 197 M CA -0.481 54.828 55.300 0.016 0.000 0.861 197 M CB 2.831 35.437 32.600 0.010 0.000 1.733 197 M HN 0.527 nan 8.290 nan 0.000 0.462 198 E N 1.588 121.786 120.200 -0.004 0.000 2.314 198 E HA 0.578 4.928 4.350 -0.001 0.000 0.272 198 E C -1.860 174.690 176.600 -0.085 0.000 0.884 198 E CA -0.938 55.427 56.400 -0.058 0.000 0.753 198 E CB 2.939 32.673 29.700 0.057 0.000 1.213 198 E HN 0.618 nan 8.360 nan 0.000 0.432 199 K N 2.060 122.334 120.400 -0.211 0.000 2.557 199 K HA 0.210 4.530 4.320 -0.001 0.000 0.261 199 K C -1.788 174.774 176.600 -0.062 0.000 0.932 199 K CA -0.683 55.554 56.287 -0.084 0.000 0.829 199 K CB 1.614 34.094 32.500 -0.034 0.000 1.358 199 K HN 0.400 nan 8.250 nan 0.000 0.430 200 D N 2.904 123.344 120.400 0.068 0.000 2.225 200 D HA 0.255 4.895 4.640 -0.001 0.000 0.248 200 D C -0.554 175.831 176.300 0.141 0.000 1.096 200 D CA 0.056 54.142 54.000 0.143 0.000 0.863 200 D CB 1.489 42.384 40.800 0.158 0.000 1.156 200 D HN 0.337 nan 8.370 nan 0.000 0.450 201 E N 0.644 120.972 120.200 0.213 0.000 2.340 201 E HA 0.246 4.596 4.350 -0.001 0.000 0.273 201 E C -0.619 176.070 176.600 0.148 0.000 0.891 201 E CA -0.731 55.767 56.400 0.164 0.000 0.757 201 E CB 2.066 31.851 29.700 0.141 0.000 1.231 201 E HN 0.198 nan 8.360 nan 0.000 0.439 202 T N 0.987 115.588 114.554 0.078 0.000 2.916 202 T HA 0.181 4.530 4.350 -0.001 0.000 0.303 202 T C 0.273 174.999 174.700 0.044 0.000 1.025 202 T CA -0.246 61.884 62.100 0.051 0.000 1.142 202 T CB 0.313 69.195 68.868 0.023 0.000 0.947 202 T HN 0.122 nan 8.240 nan 0.000 0.544 203 V N 3.914 123.838 119.914 0.016 0.000 2.384 203 V HA 0.690 4.809 4.120 -0.001 0.000 0.287 203 V C 0.224 176.285 176.094 -0.056 0.000 1.020 203 V CA -0.666 61.600 62.300 -0.056 0.000 0.850 203 V CB 0.901 32.624 31.823 -0.167 0.000 0.987 203 V HN 1.155 nan 8.190 nan 0.000 0.436 204 S N 1.805 117.472 115.700 -0.056 0.000 2.752 204 S HA 0.435 4.904 4.470 -0.001 0.000 0.284 204 S C 0.183 174.760 174.600 -0.037 0.000 1.189 204 S CA -0.724 57.453 58.200 -0.038 0.000 0.835 204 S CB 1.687 64.875 63.200 -0.021 0.000 1.192 204 S HN 0.436 nan 8.310 nan 0.000 0.506 205 D N 1.588 121.973 120.400 -0.025 0.000 2.178 205 D HA -0.041 4.598 4.640 -0.001 0.000 0.202 205 D C 1.997 178.285 176.300 -0.019 0.000 0.974 205 D CA 1.858 55.846 54.000 -0.020 0.000 0.841 205 D CB -0.242 40.550 40.800 -0.014 0.000 0.953 205 D HN 0.611 nan 8.370 nan 0.000 0.478 206 S N -1.323 114.366 115.700 -0.019 0.000 2.527 206 S HA 0.059 4.528 4.470 -0.001 0.000 0.222 206 S C 1.125 175.712 174.600 -0.021 0.000 0.985 206 S CA -0.071 58.119 58.200 -0.017 0.000 0.921 206 S CB 0.463 63.655 63.200 -0.014 0.000 0.772 206 S HN -0.069 nan 8.310 nan 0.000 0.529 207 S N 3.222 118.907 115.700 -0.026 0.000 2.359 207 S HA 0.429 4.898 4.470 -0.001 0.000 0.148 207 S C -2.875 171.701 174.600 -0.039 0.000 1.610 207 S CA -1.295 56.887 58.200 -0.030 0.000 1.274 207 S CB 0.884 64.070 63.200 -0.024 0.000 1.380 207 S HN 0.353 nan 8.310 nan 0.000 0.380 208 P HA 0.219 nan 4.420 nan 0.000 0.274 208 P C 0.811 178.117 177.300 0.010 0.000 1.256 208 P CA -0.240 62.834 63.100 -0.044 0.000 0.795 208 P CB 0.508 32.200 31.700 -0.013 0.000 1.038 209 H N 0.489 119.639 119.070 0.134 0.000 2.321 209 H HA -0.135 4.421 4.556 -0.001 0.000 0.295 209 H C 1.920 177.325 175.328 0.129 0.000 1.102 209 H CA 1.741 57.925 56.048 0.227 0.000 1.266 209 H CB -0.634 29.338 29.762 0.350 0.000 1.363 209 H HN 0.360 nan 8.280 nan 0.000 0.492 210 I N 0.322 121.013 120.570 0.202 0.000 2.252 210 I HA -0.219 3.950 4.170 -0.001 0.000 0.245 210 I C 2.812 178.931 176.117 0.004 0.000 1.102 210 I CA 0.888 62.252 61.300 0.107 0.000 1.385 210 I CB -0.298 37.736 38.000 0.056 0.000 1.064 210 I HN 0.162 nan 8.210 nan 0.000 0.414 211 A N 1.137 123.945 122.820 -0.019 0.000 1.902 211 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 211 A C 2.062 179.595 177.584 -0.086 0.000 1.181 211 A CA 2.004 54.005 52.037 -0.059 0.000 0.623 211 A CB -0.687 18.284 19.000 -0.048 0.000 0.818 211 A HN 0.406 nan 8.150 nan 0.000 0.443 212 N N 0.226 118.862 118.700 -0.106 0.000 2.084 212 N HA -0.116 4.624 4.740 -0.001 0.000 0.190 212 N C 1.621 176.939 175.510 -0.320 0.000 1.030 212 N CA 1.692 54.581 53.050 -0.268 0.000 0.849 212 N CB -0.509 37.699 38.487 -0.466 0.000 1.012 212 N HN 0.582 nan 8.380 nan 0.000 0.423 213 I N 0.519 120.973 120.570 -0.193 0.000 2.252 213 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 213 I C 2.423 178.534 176.117 -0.009 0.000 1.102 213 I CA 1.111 62.357 61.300 -0.090 0.000 1.385 213 I CB -0.639 37.416 38.000 0.091 0.000 1.064 213 I HN 0.136 nan 8.210 nan 0.000 0.414 214 G N 0.876 109.674 108.800 -0.004 0.000 2.446 214 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 214 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 214 G C 1.824 176.681 174.900 -0.072 0.000 1.168 214 G CA 0.609 45.659 45.100 -0.084 0.000 0.771 214 G HN 0.292 nan 8.290 nan 0.000 0.551 215 R N -0.247 120.210 120.500 -0.073 0.000 2.075 215 R HA 0.089 4.428 4.340 -0.001 0.000 0.232 215 R C 2.700 178.967 176.300 -0.055 0.000 1.126 215 R CA 0.916 56.989 56.100 -0.045 0.000 0.963 215 R CB -0.499 29.768 30.300 -0.056 0.000 0.858 215 R HN 0.331 nan 8.270 nan 0.000 0.435 216 L N 0.150 121.312 121.223 -0.101 0.000 2.012 216 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 216 L C 2.420 179.237 176.870 -0.088 0.000 1.073 216 L CA 1.164 55.947 54.840 -0.095 0.000 0.748 216 L CB -0.581 41.400 42.059 -0.129 0.000 0.891 216 L HN 0.014 nan 8.230 nan 0.000 0.431 217 V N -0.207 119.624 119.914 -0.140 0.000 2.343 217 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 217 V C 2.522 178.523 176.094 -0.155 0.000 1.051 217 V CA 2.045 64.172 62.300 -0.288 0.000 1.036 217 V CB -0.485 31.066 31.823 -0.454 0.000 0.654 217 V HN 0.525 nan 8.190 nan 0.000 0.451 218 E N 0.075 120.251 120.200 -0.039 0.000 2.051 218 E HA -0.272 4.077 4.350 -0.001 0.000 0.192 218 E C 1.878 178.507 176.600 0.047 0.000 0.991 218 E CA 1.677 58.144 56.400 0.111 0.000 0.799 218 E CB -0.099 29.745 29.700 0.241 0.000 0.748 218 E HN 0.581 nan 8.360 nan 0.000 0.449 219 D N 0.233 120.652 120.400 0.031 0.000 2.117 219 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 219 D C 1.904 178.226 176.300 0.036 0.000 0.987 219 D CA 1.340 55.358 54.000 0.030 0.000 0.829 219 D CB -0.256 40.553 40.800 0.014 0.000 0.961 219 D HN 0.242 nan 8.370 nan 0.000 0.460 220 M N 0.641 120.264 119.600 0.038 0.000 2.156 220 M HA -0.082 4.397 4.480 -0.001 0.000 0.264 220 M C 1.842 178.220 176.300 0.130 0.000 1.067 220 M CA 1.594 56.940 55.300 0.075 0.000 1.131 220 M CB -0.116 32.537 32.600 0.088 0.000 1.368 220 M HN -0.084 nan 8.290 nan 0.000 0.416 221 E N -0.486 119.815 120.200 0.168 0.000 2.106 221 E HA -0.197 4.153 4.350 -0.001 0.000 0.192 221 E C 1.562 178.252 176.600 0.150 0.000 0.984 221 E CA 1.233 57.793 56.400 0.265 0.000 0.806 221 E CB -0.014 29.897 29.700 0.353 0.000 0.750 221 E HN 0.552 nan 8.360 nan 0.000 0.458 222 N N 0.977 119.699 118.700 0.037 0.000 2.120 222 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 222 N C 1.581 177.125 175.510 0.058 0.000 1.024 222 N CA 1.119 54.177 53.050 0.013 0.000 0.852 222 N CB -0.246 38.242 38.487 0.002 0.000 1.003 222 N HN 0.164 nan 8.380 nan 0.000 0.424 223 K N 0.807 121.244 120.400 0.061 0.000 2.057 223 K HA 0.010 4.329 4.320 -0.001 0.000 0.206 223 K C 1.961 178.596 176.600 0.058 0.000 1.050 223 K CA 0.788 57.107 56.287 0.054 0.000 0.935 223 K CB -0.112 32.415 32.500 0.045 0.000 0.715 223 K HN 0.084 nan 8.250 nan 0.000 0.439 224 I N 0.856 121.470 120.570 0.074 0.000 2.226 224 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 224 I C 2.793 178.944 176.117 0.057 0.000 1.100 224 I CA 1.013 62.340 61.300 0.044 0.000 1.374 224 I CB -0.304 37.712 38.000 0.028 0.000 1.057 224 I HN 0.267 nan 8.210 nan 0.000 0.413 225 R N 1.064 121.663 120.500 0.165 0.000 2.096 225 R HA -0.232 4.108 4.340 -0.001 0.000 0.240 225 R C 2.559 178.928 176.300 0.115 0.000 1.139 225 R CA 2.419 58.653 56.100 0.224 0.000 0.952 225 R CB -0.263 30.169 30.300 0.220 0.000 0.854 225 R HN 0.490 nan 8.270 nan 0.000 0.436 226 S N -0.693 115.057 115.700 0.084 0.000 2.368 226 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 226 S C 1.957 176.590 174.600 0.055 0.000 1.030 226 S CA 1.695 59.936 58.200 0.069 0.000 0.999 226 S CB -0.625 62.609 63.200 0.056 0.000 0.844 226 S HN 0.361 nan 8.310 nan 0.000 0.459 227 T N 3.293 117.868 114.554 0.035 0.000 2.746 227 T HA 0.067 4.417 4.350 -0.001 0.000 0.267 227 T C 1.767 176.471 174.700 0.006 0.000 1.039 227 T CA 1.518 63.629 62.100 0.018 0.000 1.142 227 T CB -0.636 68.235 68.868 0.004 0.000 0.866 227 T HN 0.297 nan 8.240 nan 0.000 0.444 228 L N 1.443 122.642 121.223 -0.040 0.000 2.042 228 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 228 L C 2.731 179.550 176.870 -0.085 0.000 1.076 228 L CA 1.307 56.063 54.840 -0.139 0.000 0.749 228 L CB -0.729 41.128 42.059 -0.337 0.000 0.893 228 L HN 0.407 nan 8.230 nan 0.000 0.432 229 N N 0.095 118.825 118.700 0.051 0.000 2.069 229 N HA -0.245 4.494 4.740 -0.001 0.000 0.191 229 N C 1.774 177.401 175.510 0.196 0.000 1.031 229 N CA 1.606 54.793 53.050 0.229 0.000 0.852 229 N CB 0.074 38.694 38.487 0.221 0.000 1.018 229 N HN 0.446 nan 8.380 nan 0.000 0.423 230 E N 0.229 120.496 120.200 0.110 0.000 2.047 230 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 230 E C 2.197 178.831 176.600 0.057 0.000 0.987 230 E CA 1.000 57.451 56.400 0.086 0.000 0.799 230 E CB 0.048 29.782 29.700 0.058 0.000 0.752 230 E HN 0.462 nan 8.360 nan 0.000 0.449 231 I N 0.004 120.600 120.570 0.043 0.000 2.193 231 I HA -0.257 3.913 4.170 -0.001 0.000 0.240 231 I C 2.146 178.241 176.117 -0.036 0.000 1.084 231 I CA 1.002 62.312 61.300 0.017 0.000 1.365 231 I CB -0.349 37.669 38.000 0.030 0.000 1.064 231 I HN 0.079 nan 8.210 nan 0.000 0.410 232 Y N 0.467 120.555 120.300 -0.353 0.000 2.114 232 Y HA -0.186 4.364 4.550 -0.001 0.000 0.284 232 Y C 2.088 177.650 175.900 -0.564 0.000 1.143 232 Y CA 1.747 59.466 58.100 -0.636 0.000 1.135 232 Y CB -0.694 37.035 38.460 -1.219 0.000 0.980 232 Y HN 0.044 nan 8.280 nan 0.000 0.499 233 F N -2.044 118.013 119.950 0.178 0.000 2.695 233 F HA 0.313 4.840 4.527 0.000 0.000 0.303 233 F C 1.845 177.684 175.800 0.065 0.000 1.091 233 F CA 0.286 58.350 58.000 0.107 0.000 1.300 233 F CB 0.044 39.103 39.000 0.098 0.000 1.071 233 F HN -0.017 nan 8.300 nan 0.000 0.578 234 G N 0.074 108.963 108.800 0.149 0.000 2.613 234 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.218 234 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.218 234 G C 1.292 176.221 174.900 0.049 0.000 1.508 234 G CA 0.026 45.186 45.100 0.100 0.000 0.788 234 G HN -0.025 nan 8.290 nan 0.000 0.603 235 K N 0.740 121.152 120.400 0.020 0.000 2.032 235 K HA -0.109 4.210 4.320 -0.001 0.000 0.209 235 K C 2.712 179.296 176.600 -0.025 0.000 1.048 235 K CA 2.546 58.829 56.287 -0.006 0.000 0.927 235 K CB -0.877 31.613 32.500 -0.017 0.000 0.712 235 K HN 0.414 nan 8.250 nan 0.000 0.441 236 T N -1.379 113.141 114.554 -0.058 0.000 2.788 236 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 236 T C 1.943 176.628 174.700 -0.025 0.000 1.044 236 T CA 1.469 63.526 62.100 -0.071 0.000 1.139 236 T CB -0.263 68.520 68.868 -0.141 0.000 0.867 236 T HN 0.315 nan 8.240 nan 0.000 0.454 237 K N 0.997 121.403 120.400 0.009 0.000 2.026 237 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 237 K C 1.921 178.536 176.600 0.024 0.000 1.048 237 K CA 1.887 58.196 56.287 0.036 0.000 0.929 237 K CB -0.357 32.189 32.500 0.076 0.000 0.713 237 K HN 0.246 nan 8.250 nan 0.000 0.439 238 D N 0.977 121.390 120.400 0.022 0.000 2.133 238 D HA -0.197 4.442 4.640 -0.001 0.000 0.195 238 D C 1.925 178.228 176.300 0.005 0.000 0.997 238 D CA 1.373 55.382 54.000 0.015 0.000 0.840 238 D CB -0.229 40.580 40.800 0.014 0.000 0.947 238 D HN 0.327 nan 8.370 nan 0.000 0.452 239 I N 0.356 120.924 120.570 -0.004 0.000 2.142 239 I HA -0.246 3.923 4.170 -0.001 0.000 0.240 239 I C 2.479 178.593 176.117 -0.005 0.000 1.078 239 I CA 0.651 61.946 61.300 -0.009 0.000 1.343 239 I CB -0.369 37.617 38.000 -0.022 0.000 1.046 239 I HN -0.100 nan 8.210 nan 0.000 0.405 240 V N 1.360 121.272 119.914 -0.004 0.000 2.282 240 V HA -0.306 3.813 4.120 -0.001 0.000 0.249 240 V C 2.116 178.214 176.094 0.006 0.000 1.057 240 V CA 2.083 64.384 62.300 0.001 0.000 1.032 240 V CB -0.862 30.965 31.823 0.007 0.000 0.645 240 V HN 0.476 nan 8.190 nan 0.000 0.447 241 N N 0.662 119.368 118.700 0.010 0.000 2.396 241 N HA -0.071 4.668 4.740 -0.001 0.000 0.180 241 N C 1.840 177.354 175.510 0.008 0.000 1.028 241 N CA 1.320 54.376 53.050 0.011 0.000 0.893 241 N CB -0.399 38.098 38.487 0.016 0.000 0.967 241 N HN 0.554 nan 8.380 nan 0.000 0.440 242 G N 0.643 109.446 108.800 0.005 0.000 2.509 242 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.218 242 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.218 242 G C 1.547 176.448 174.900 0.002 0.000 1.124 242 G CA 0.178 45.280 45.100 0.003 0.000 0.776 242 G HN 0.244 nan 8.290 nan 0.000 0.547 243 L N -1.324 119.900 121.223 0.002 0.000 2.341 243 L HA 0.292 4.631 4.340 -0.001 0.000 0.214 243 L C 1.660 178.531 176.870 0.003 0.000 1.115 243 L CA 0.304 55.145 54.840 0.001 0.000 0.820 243 L CB 0.001 42.060 42.059 -0.000 0.000 0.944 243 L HN 0.098 nan 8.230 nan 0.000 0.452 244 R N 0.000 120.503 120.500 0.004 0.000 2.786 244 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 244 R CA 0.000 56.103 56.100 0.005 0.000 0.921 244 R CB 0.000 30.304 30.300 0.006 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535