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 3ll5_1_D DATA FIRST_RESID -1 DATA SEQUENCE FTXXILKIGG SVITDKSAYR TARTYAIRSI VKVLSGIEDL VCVVHGGGSF DATA SEQUENCE GHIKAXEFGL PGPKNPRSSI GYSIVHRDXE NLDLXVIDAX IEXGXRPISV DATA SEQUENCE PISALRYDGR FDYTPLIRYI DAGFVPVSYG DVYIKDEHSY GIYSGDDIXA DATA SEQUENCE DXAELLKPDV AVFLTDVDGI YSKDPKRNPD AVLLRDIDTN XXXXXXXXXX DATA SEQUENCE XXXIGKKFES XVKXKSSVKN GVYLINGNHP ERIGDIGKES FIGTVIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.788 175.800 -0.020 0.000 0.967 -1 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 -1 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 4 L N 3.560 124.681 121.223 -0.170 0.000 2.436 4 L HA 0.605 4.951 4.340 0.010 0.000 0.268 4 L C -1.185 175.554 176.870 -0.218 0.000 0.974 4 L CA -0.368 54.354 54.840 -0.196 0.000 0.826 4 L CB 1.844 43.835 42.059 -0.113 0.000 1.291 4 L HN 0.796 nan 8.230 nan 0.000 0.406 5 K N 5.626 125.824 120.400 -0.337 0.000 2.213 5 K HA 0.526 4.852 4.320 0.010 0.000 0.270 5 K C -1.144 175.430 176.600 -0.042 0.000 1.002 5 K CA -0.580 55.589 56.287 -0.197 0.000 0.868 5 K CB 1.061 33.392 32.500 -0.282 0.000 1.093 5 K HN 0.659 nan 8.250 nan 0.000 0.454 6 I N 3.878 124.473 120.570 0.042 0.000 2.301 6 I HA 0.165 4.342 4.170 0.010 0.000 0.292 6 I C 0.893 177.080 176.117 0.117 0.000 1.046 6 I CA -0.512 60.831 61.300 0.071 0.000 1.282 6 I CB 1.272 39.310 38.000 0.063 0.000 1.409 6 I HN 0.698 nan 8.210 nan 0.000 0.484 7 G N 3.794 112.665 108.800 0.117 0.000 2.442 7 G HA2 0.260 4.226 3.960 0.010 0.000 0.249 7 G HA3 0.260 4.226 3.960 0.010 0.000 0.249 7 G C 1.079 176.037 174.900 0.096 0.000 1.263 7 G CA -0.247 44.933 45.100 0.133 0.000 0.846 7 G HN 0.868 nan 8.290 nan 0.000 0.555 8 G N 0.400 109.257 108.800 0.094 0.000 2.498 8 G HA2 -0.186 3.780 3.960 0.010 0.000 0.219 8 G HA3 -0.186 3.780 3.960 0.010 0.000 0.219 8 G C 2.028 176.943 174.900 0.025 0.000 1.119 8 G CA 1.457 46.586 45.100 0.048 0.000 0.766 8 G HN 0.949 nan 8.290 nan 0.000 0.552 9 S N 0.067 115.794 115.700 0.044 0.000 2.447 9 S HA -0.054 4.422 4.470 0.010 0.000 0.233 9 S C 2.021 176.634 174.600 0.021 0.000 1.006 9 S CA 1.384 59.604 58.200 0.034 0.000 0.957 9 S CB -0.094 63.135 63.200 0.049 0.000 0.773 9 S HN 0.206 nan 8.310 nan 0.000 0.507 10 V N 1.469 121.397 119.914 0.023 0.000 3.085 10 V HA 0.294 4.420 4.120 0.010 0.000 0.245 10 V C 2.074 178.164 176.094 -0.007 0.000 1.114 10 V CA 0.646 62.950 62.300 0.007 0.000 1.108 10 V CB -0.738 31.090 31.823 0.008 0.000 0.798 10 V HN 0.720 nan 8.190 nan 0.000 0.471 11 I N 0.099 120.661 120.570 -0.013 0.000 3.956 11 I HA 0.337 4.514 4.170 0.010 0.000 0.333 11 I C 0.744 176.833 176.117 -0.046 0.000 1.302 11 I CA 0.365 61.642 61.300 -0.039 0.000 1.122 11 I CB 0.087 38.041 38.000 -0.076 0.000 1.013 11 I HN 0.354 nan 8.210 nan 0.000 0.405 12 T N -1.418 113.117 114.554 -0.032 0.000 2.887 12 T HA 0.629 4.985 4.350 0.010 0.000 0.292 12 T C -0.889 173.792 174.700 -0.031 0.000 1.087 12 T CA -0.538 61.536 62.100 -0.043 0.000 1.009 12 T CB 2.858 71.703 68.868 -0.038 0.000 1.203 12 T HN 0.338 nan 8.240 nan 0.000 0.518 13 D N -0.210 120.163 120.400 -0.045 0.000 2.798 13 D HA 0.376 5.022 4.640 0.010 0.000 0.308 13 D C 0.435 176.717 176.300 -0.031 0.000 1.187 13 D CA -0.851 53.134 54.000 -0.026 0.000 1.033 13 D CB 1.220 42.005 40.800 -0.024 0.000 1.445 13 D HN 0.530 nan 8.370 nan 0.000 0.550 14 K N -0.178 120.221 120.400 -0.002 0.000 2.217 14 K HA 0.052 4.378 4.320 0.010 0.000 0.202 14 K C 1.115 177.682 176.600 -0.055 0.000 1.051 14 K CA 0.374 56.678 56.287 0.029 0.000 0.952 14 K CB -0.147 32.389 32.500 0.060 0.000 0.736 14 K HN 0.345 nan 8.250 nan 0.000 0.453 15 S N 0.046 115.707 115.700 -0.066 0.000 2.559 15 S HA 0.016 4.493 4.470 0.010 0.000 0.282 15 S C 1.018 175.510 174.600 -0.181 0.000 1.336 15 S CA 0.053 58.221 58.200 -0.052 0.000 1.037 15 S CB 0.923 64.138 63.200 0.026 0.000 0.853 15 S HN 0.335 nan 8.310 nan 0.000 0.523 16 A N 3.494 126.193 122.820 -0.201 0.000 2.218 16 A HA 0.236 4.562 4.320 0.010 0.000 0.209 16 A C 1.042 178.304 177.584 -0.537 0.000 1.168 16 A CA 0.354 52.135 52.037 -0.427 0.000 0.804 16 A CB -0.306 18.367 19.000 -0.545 0.000 0.834 16 A HN 0.904 nan 8.150 nan 0.000 0.482 17 Y N -0.042 120.196 120.300 -0.102 0.000 2.535 17 Y HA 0.221 4.775 4.550 0.006 0.000 0.266 17 Y C 1.098 176.943 175.900 -0.091 0.000 1.088 17 Y CA 0.418 58.471 58.100 -0.079 0.000 1.285 17 Y CB 0.372 38.797 38.460 -0.057 0.000 1.166 17 Y HN 0.404 nan 8.280 nan 0.000 0.525 18 R N -1.872 118.635 120.500 0.012 0.000 2.867 18 R HA 0.571 4.918 4.340 0.010 0.000 0.268 18 R C 0.033 176.256 176.300 -0.128 0.000 1.014 18 R CA -0.289 55.785 56.100 -0.044 0.000 0.946 18 R CB 1.466 31.755 30.300 -0.019 0.000 1.208 18 R HN -0.192 nan 8.270 nan 0.000 0.477 19 T N -1.492 112.989 114.554 -0.122 0.000 2.959 19 T HA 0.469 4.826 4.350 0.010 0.000 0.254 19 T C -0.305 174.319 174.700 -0.126 0.000 1.003 19 T CA 0.483 62.485 62.100 -0.162 0.000 0.950 19 T CB 0.247 69.035 68.868 -0.134 0.000 1.090 19 T HN 0.731 nan 8.240 nan 0.000 0.503 20 A N 0.666 123.430 122.820 -0.094 0.000 2.594 20 A HA 0.752 5.078 4.320 0.010 0.000 0.295 20 A C -1.178 176.373 177.584 -0.055 0.000 1.071 20 A CA -0.915 51.073 52.037 -0.082 0.000 0.685 20 A CB 1.154 20.096 19.000 -0.096 0.000 1.285 20 A HN 0.319 nan 8.150 nan 0.000 0.405 21 R N 1.705 122.178 120.500 -0.044 0.000 2.565 21 R HA 0.305 4.652 4.340 0.010 0.000 0.286 21 R C 0.395 176.693 176.300 -0.004 0.000 1.256 21 R CA 0.029 56.123 56.100 -0.010 0.000 1.238 21 R CB 0.221 30.522 30.300 0.002 0.000 1.153 21 R HN 0.806 nan 8.270 nan 0.000 0.553 22 T N 0.813 115.366 114.554 -0.000 0.000 2.720 22 T HA -0.267 4.089 4.350 0.010 0.000 0.268 22 T C 1.472 176.177 174.700 0.009 0.000 1.037 22 T CA 1.380 63.474 62.100 -0.010 0.000 1.144 22 T CB -0.288 68.577 68.868 -0.004 0.000 0.864 22 T HN 0.588 nan 8.240 nan 0.000 0.444 23 Y N 2.247 122.521 120.300 -0.043 0.000 2.145 23 Y HA -0.073 4.483 4.550 0.010 0.000 0.286 23 Y C 2.600 178.476 175.900 -0.040 0.000 1.145 23 Y CA 1.141 59.218 58.100 -0.037 0.000 1.148 23 Y CB -0.715 37.725 38.460 -0.032 0.000 0.981 23 Y HN 0.182 nan 8.280 nan 0.000 0.507 24 A N 0.581 123.436 122.820 0.058 0.000 1.883 24 A HA -0.202 4.124 4.320 0.010 0.000 0.217 24 A C 2.259 179.759 177.584 -0.139 0.000 1.186 24 A CA 2.097 54.107 52.037 -0.045 0.000 0.624 24 A CB -1.229 17.790 19.000 0.031 0.000 0.822 24 A HN 0.610 nan 8.150 nan 0.000 0.444 25 I N -1.046 119.457 120.570 -0.111 0.000 2.127 25 I HA -0.308 3.869 4.170 0.010 0.000 0.241 25 I C 2.699 178.727 176.117 -0.149 0.000 1.075 25 I CA 1.999 63.226 61.300 -0.122 0.000 1.334 25 I CB -0.285 37.645 38.000 -0.117 0.000 1.040 25 I HN 0.366 nan 8.210 nan 0.000 0.405 26 R N 0.703 121.093 120.500 -0.183 0.000 2.083 26 R HA -0.221 4.126 4.340 0.010 0.000 0.237 26 R C 2.523 178.686 176.300 -0.228 0.000 1.137 26 R CA 2.134 58.119 56.100 -0.191 0.000 0.951 26 R CB -0.296 29.887 30.300 -0.196 0.000 0.851 26 R HN 0.469 nan 8.270 nan 0.000 0.434 27 S N -0.473 115.014 115.700 -0.355 0.000 2.414 27 S HA -0.057 4.419 4.470 0.010 0.000 0.227 27 S C 1.983 176.487 174.600 -0.161 0.000 1.022 27 S CA 0.882 58.901 58.200 -0.302 0.000 0.958 27 S CB -0.235 62.690 63.200 -0.458 0.000 0.797 27 S HN 0.361 nan 8.310 nan 0.000 0.493 28 I N 1.347 121.834 120.570 -0.138 0.000 2.179 28 I HA -0.112 4.064 4.170 0.010 0.000 0.242 28 I C 2.523 178.596 176.117 -0.073 0.000 1.088 28 I CA 1.084 62.335 61.300 -0.080 0.000 1.357 28 I CB -0.330 37.632 38.000 -0.064 0.000 1.051 28 I HN 0.203 nan 8.210 nan 0.000 0.409 29 V N 0.507 120.370 119.914 -0.085 0.000 2.427 29 V HA -0.278 3.848 4.120 0.010 0.000 0.248 29 V C 2.483 178.538 176.094 -0.064 0.000 1.051 29 V CA 1.664 63.923 62.300 -0.069 0.000 1.048 29 V CB -0.606 31.174 31.823 -0.072 0.000 0.666 29 V HN 0.380 nan 8.190 nan 0.000 0.456 30 K N -0.072 120.282 120.400 -0.077 0.000 2.059 30 K HA -0.216 4.111 4.320 0.010 0.000 0.212 30 K C 2.023 178.593 176.600 -0.051 0.000 1.050 30 K CA 2.001 58.250 56.287 -0.065 0.000 0.927 30 K CB -0.238 32.216 32.500 -0.076 0.000 0.714 30 K HN 0.355 nan 8.250 nan 0.000 0.447 31 V N 1.588 121.472 119.914 -0.051 0.000 2.307 31 V HA -0.243 3.884 4.120 0.010 0.000 0.245 31 V C 2.280 178.348 176.094 -0.044 0.000 1.045 31 V CA 1.552 63.828 62.300 -0.040 0.000 1.024 31 V CB -0.375 31.430 31.823 -0.029 0.000 0.651 31 V HN 0.332 nan 8.190 nan 0.000 0.449 32 L N 1.044 122.239 121.223 -0.048 0.000 2.079 32 L HA -0.175 4.171 4.340 0.010 0.000 0.210 32 L C 2.697 179.537 176.870 -0.049 0.000 1.081 32 L CA 1.904 56.713 54.840 -0.050 0.000 0.752 32 L CB -0.855 41.177 42.059 -0.046 0.000 0.896 32 L HN 0.587 nan 8.230 nan 0.000 0.433 33 S N -0.242 115.431 115.700 -0.045 0.000 2.447 33 S HA -0.093 4.383 4.470 0.010 0.000 0.233 33 S C 1.927 176.502 174.600 -0.041 0.000 1.006 33 S CA 0.901 59.077 58.200 -0.041 0.000 0.957 33 S CB -0.574 62.603 63.200 -0.038 0.000 0.773 33 S HN 0.442 nan 8.310 nan 0.000 0.507 34 G N 0.944 109.719 108.800 -0.043 0.000 2.551 34 G HA2 0.260 4.226 3.960 0.010 0.000 0.216 34 G HA3 0.260 4.226 3.960 0.010 0.000 0.216 34 G C 0.528 175.397 174.900 -0.053 0.000 1.137 34 G CA -0.144 44.931 45.100 -0.042 0.000 0.798 34 G HN 0.575 nan 8.290 nan 0.000 0.536 35 I N 1.312 121.844 120.570 -0.064 0.000 2.301 35 I HA 0.150 4.327 4.170 0.010 0.000 0.292 35 I C 0.976 177.038 176.117 -0.092 0.000 1.046 35 I CA -0.231 61.017 61.300 -0.086 0.000 1.282 35 I CB 1.498 39.439 38.000 -0.098 0.000 1.409 35 I HN 0.139 nan 8.210 nan 0.000 0.484 36 E N 3.612 123.752 120.200 -0.100 0.000 2.152 36 E HA -0.124 4.232 4.350 0.010 0.000 0.192 36 E C 0.157 176.690 176.600 -0.111 0.000 0.983 36 E CA 0.914 57.264 56.400 -0.083 0.000 0.818 36 E CB 0.211 29.877 29.700 -0.057 0.000 0.758 36 E HN 0.656 nan 8.360 nan 0.000 0.467 37 D N 0.700 120.973 120.400 -0.213 0.000 2.427 37 D HA 0.052 4.699 4.640 0.010 0.000 0.224 37 D C 0.040 176.197 176.300 -0.240 0.000 1.157 37 D CA -0.187 53.610 54.000 -0.338 0.000 0.828 37 D CB 0.054 40.363 40.800 -0.818 0.000 0.974 37 D HN 0.018 nan 8.370 nan 0.000 0.498 38 L N 2.145 123.281 121.223 -0.146 0.000 2.433 38 L HA -0.005 4.341 4.340 0.010 0.000 0.275 38 L C 1.067 177.909 176.870 -0.047 0.000 1.128 38 L CA 0.198 54.979 54.840 -0.097 0.000 0.875 38 L CB 0.887 42.898 42.059 -0.079 0.000 1.171 38 L HN -0.047 nan 8.230 nan 0.000 0.463 39 V N 1.973 121.870 119.914 -0.029 0.000 3.605 39 V HA 0.349 4.475 4.120 0.010 0.000 0.284 39 V C 0.438 176.544 176.094 0.021 0.000 1.386 39 V CA 0.149 62.459 62.300 0.017 0.000 1.053 39 V CB -0.110 31.740 31.823 0.046 0.000 0.857 39 V HN 0.803 nan 8.190 nan 0.000 0.436 40 C N -0.021 119.274 119.300 -0.008 0.000 3.006 40 C HA 0.756 5.222 4.460 0.010 0.000 0.359 40 C C -1.021 173.952 174.990 -0.028 0.000 1.103 40 C CA -0.224 58.790 59.018 -0.007 0.000 1.286 40 C CB 1.176 28.906 27.740 -0.018 0.000 1.694 40 C HN 0.287 nan 8.230 nan 0.000 0.511 41 V N 5.597 125.506 119.914 -0.008 0.000 2.588 41 V HA 0.714 4.840 4.120 0.010 0.000 0.304 41 V C -0.305 175.801 176.094 0.020 0.000 1.042 41 V CA -0.385 61.913 62.300 -0.003 0.000 0.877 41 V CB 1.797 33.633 31.823 0.022 0.000 0.996 41 V HN 0.784 nan 8.190 nan 0.000 0.425 42 V N 4.267 124.181 119.914 -0.001 0.000 2.864 42 V HA 0.703 4.829 4.120 0.010 0.000 0.314 42 V C -0.721 175.420 176.094 0.077 0.000 1.073 42 V CA -0.660 61.640 62.300 0.000 0.000 0.956 42 V CB 2.173 33.964 31.823 -0.052 0.000 1.023 42 V HN 1.181 nan 8.190 nan 0.000 0.435 43 H N 0.468 119.591 119.070 0.089 0.000 2.928 43 H HA 0.869 5.431 4.556 0.010 0.000 0.371 43 H C -0.134 175.261 175.328 0.112 0.000 1.186 43 H CA -0.241 55.852 56.048 0.075 0.000 1.134 43 H CB 1.675 31.461 29.762 0.040 0.000 1.824 43 H HN 0.802 nan 8.280 nan 0.000 0.554 44 G N -0.964 107.961 108.800 0.209 0.000 2.642 44 G HA2 0.446 4.412 3.960 0.010 0.000 0.291 44 G HA3 0.446 4.412 3.960 0.010 0.000 0.291 44 G C 0.366 175.379 174.900 0.187 0.000 1.345 44 G CA -0.814 44.383 45.100 0.161 0.000 1.043 44 G HN 0.967 nan 8.290 nan 0.000 0.528 45 G N -1.992 106.862 108.800 0.090 0.000 3.079 45 G HA2 0.538 4.504 3.960 0.010 0.000 0.233 45 G HA3 0.538 4.504 3.960 0.010 0.000 0.233 45 G C 0.855 175.709 174.900 -0.076 0.000 1.062 45 G CA 0.857 45.978 45.100 0.035 0.000 0.809 45 G HN 1.953 nan 8.290 nan 0.000 0.535 46 G N 0.117 108.813 108.800 -0.173 0.000 2.829 46 G HA2 -0.011 3.955 3.960 0.010 0.000 0.628 46 G HA3 -0.011 3.955 3.960 0.010 0.000 0.628 46 G C 1.189 175.850 174.900 -0.399 0.000 1.412 46 G CA 0.391 45.373 45.100 -0.197 0.000 0.864 46 G HN 1.193 nan 8.290 nan 0.000 0.544 47 S N -0.803 114.793 115.700 -0.173 0.000 2.382 47 S HA -0.096 4.380 4.470 0.010 0.000 0.228 47 S C 2.128 176.735 174.600 0.011 0.000 1.027 47 S CA 2.136 60.298 58.200 -0.063 0.000 0.991 47 S CB -0.315 62.919 63.200 0.057 0.000 0.823 47 S HN 1.397 nan 8.310 nan 0.000 0.469 48 F N 3.214 123.116 119.950 -0.081 0.000 2.134 48 F HA 0.099 4.625 4.527 -0.001 0.000 0.299 48 F C 2.428 178.203 175.800 -0.042 0.000 1.097 48 F CA 1.215 59.185 58.000 -0.049 0.000 1.264 48 F CB -0.930 38.041 39.000 -0.048 0.000 1.001 48 F HN 0.296 nan 8.300 nan 0.000 0.479 49 G N -0.973 107.901 108.800 0.123 0.000 2.440 49 G HA2 -0.298 3.669 3.960 0.010 0.000 0.218 49 G HA3 -0.298 3.669 3.960 0.010 0.000 0.218 49 G C 1.334 176.250 174.900 0.027 0.000 1.154 49 G CA 1.314 46.444 45.100 0.050 0.000 0.767 49 G HN 0.556 nan 8.290 nan 0.000 0.552 50 H N -0.033 119.050 119.070 0.023 0.000 2.353 50 H HA 0.044 4.606 4.556 0.010 0.000 0.300 50 H C 2.626 177.925 175.328 -0.049 0.000 1.090 50 H CA 0.879 56.931 56.048 0.006 0.000 1.327 50 H CB 0.048 29.819 29.762 0.015 0.000 1.383 50 H HN 0.326 nan 8.280 nan 0.000 0.508 51 I N 0.715 121.289 120.570 0.007 0.000 2.163 51 I HA -0.239 3.937 4.170 0.010 0.000 0.240 51 I C 2.521 178.506 176.117 -0.219 0.000 1.081 51 I CA 1.205 62.430 61.300 -0.125 0.000 1.353 51 I CB -0.180 37.699 38.000 -0.201 0.000 1.054 51 I HN 0.126 nan 8.210 nan 0.000 0.407 52 K N 1.547 121.747 120.400 -0.332 0.000 2.074 52 K HA -0.136 4.190 4.320 0.010 0.000 0.209 52 K C 1.248 177.787 176.600 -0.102 0.000 1.048 52 K CA 1.219 57.319 56.287 -0.312 0.000 0.926 52 K CB -0.158 32.202 32.500 -0.234 0.000 0.713 52 K HN 0.324 nan 8.250 nan 0.000 0.444 56 F N 1.224 121.174 119.950 -0.001 0.000 2.811 56 F HA 0.261 4.796 4.527 0.013 0.000 0.301 56 F C 1.556 177.385 175.800 0.048 0.000 1.151 56 F CA 1.203 59.217 58.000 0.024 0.000 1.412 56 F CB 0.795 39.811 39.000 0.027 0.000 1.113 56 F HN 0.174 nan 8.300 nan 0.000 0.579 57 G N 1.262 110.174 108.800 0.186 0.000 2.212 57 G HA2 -0.264 3.703 3.960 0.010 0.000 0.255 57 G HA3 -0.264 3.703 3.960 0.010 0.000 0.255 57 G C -0.332 174.670 174.900 0.169 0.000 1.062 57 G CA -0.252 44.936 45.100 0.146 0.000 0.815 57 G HN 0.283 nan 8.290 nan 0.000 0.497 58 L N 1.039 122.363 121.223 0.168 0.000 2.362 58 L HA 0.526 4.872 4.340 0.010 0.000 0.275 58 L C -1.621 175.314 176.870 0.109 0.000 0.998 58 L CA -2.359 52.573 54.840 0.153 0.000 0.820 58 L CB 2.321 44.470 42.059 0.150 0.000 1.270 58 L HN -0.000 nan 8.230 nan 0.000 0.415 59 P HA 0.415 nan 4.420 nan 0.000 0.272 59 P C -0.250 177.106 177.300 0.094 0.000 1.230 59 P CA 0.053 63.210 63.100 0.094 0.000 0.788 59 P CB 1.513 33.257 31.700 0.073 0.000 0.949 60 G N 0.322 109.179 108.800 0.096 0.000 2.315 60 G HA2 0.345 4.311 3.960 0.010 0.000 0.294 60 G HA3 0.345 4.311 3.960 0.010 0.000 0.294 60 G C -3.437 171.485 174.900 0.036 0.000 1.300 60 G CA -0.835 44.306 45.100 0.068 0.000 0.843 60 G HN 0.272 nan 8.290 nan 0.000 0.527 61 P HA 0.289 nan 4.420 nan 0.000 0.272 61 P C -0.504 176.741 177.300 -0.092 0.000 1.230 61 P CA -0.282 62.788 63.100 -0.050 0.000 0.788 61 P CB 0.601 32.286 31.700 -0.025 0.000 0.949 62 K N 2.551 122.810 120.400 -0.235 0.000 2.383 62 K HA 0.154 4.480 4.320 0.010 0.000 0.286 62 K C -0.194 176.378 176.600 -0.047 0.000 1.051 62 K CA 0.023 56.128 56.287 -0.303 0.000 0.974 62 K CB -0.416 31.839 32.500 -0.409 0.000 0.968 62 K HN 0.533 nan 8.250 nan 0.000 0.475 63 N N 3.119 121.858 118.700 0.064 0.000 2.972 63 N HA 0.400 5.147 4.740 0.010 0.000 0.262 63 N C -2.687 172.890 175.510 0.111 0.000 1.478 63 N CA -1.512 51.580 53.050 0.071 0.000 0.841 63 N CB 1.099 39.623 38.487 0.061 0.000 1.512 63 N HN 0.084 nan 8.380 nan 0.000 0.548 64 P HA -0.085 nan 4.420 nan 0.000 0.216 64 P C 1.167 178.524 177.300 0.094 0.000 1.153 64 P CA 1.298 64.446 63.100 0.080 0.000 0.848 64 P CB 0.266 32.000 31.700 0.057 0.000 0.787 65 R N 0.471 121.041 120.500 0.116 0.000 2.073 65 R HA -0.120 4.226 4.340 0.010 0.000 0.234 65 R C 2.327 178.729 176.300 0.169 0.000 1.134 65 R CA 2.287 58.485 56.100 0.164 0.000 0.952 65 R CB -0.595 29.820 30.300 0.193 0.000 0.850 65 R HN 0.244 nan 8.270 nan 0.000 0.433 66 S N -0.749 115.070 115.700 0.197 0.000 2.406 66 S HA -0.027 4.449 4.470 0.010 0.000 0.228 66 S C 1.964 176.656 174.600 0.153 0.000 1.020 66 S CA 1.204 59.545 58.200 0.234 0.000 0.965 66 S CB 0.060 63.475 63.200 0.358 0.000 0.798 66 S HN 0.251 nan 8.310 nan 0.000 0.488 67 S N 2.128 117.948 115.700 0.200 0.000 2.368 67 S HA 0.138 4.614 4.470 0.010 0.000 0.224 67 S C 1.785 176.332 174.600 -0.088 0.000 1.029 67 S CA 1.272 59.506 58.200 0.057 0.000 0.988 67 S CB -0.498 62.781 63.200 0.131 0.000 0.838 67 S HN 0.514 nan 8.310 nan 0.000 0.462 68 I N 1.557 122.078 120.570 -0.081 0.000 2.226 68 I HA -0.135 4.041 4.170 0.010 0.000 0.245 68 I C 2.739 178.614 176.117 -0.404 0.000 1.100 68 I CA 1.187 62.394 61.300 -0.156 0.000 1.374 68 I CB -0.964 36.984 38.000 -0.086 0.000 1.057 68 I HN 0.373 nan 8.210 nan 0.000 0.413 69 G N 0.010 108.384 108.800 -0.710 0.000 2.442 69 G HA2 -0.341 3.626 3.960 0.010 0.000 0.219 69 G HA3 -0.341 3.626 3.960 0.010 0.000 0.219 69 G C 1.618 176.152 174.900 -0.610 0.000 1.141 69 G CA 0.717 44.937 45.100 -1.466 0.000 0.763 69 G HN 0.328 nan 8.290 nan 0.000 0.554 70 Y N 2.204 122.221 120.300 -0.471 0.000 2.114 70 Y HA -0.220 4.336 4.550 0.010 0.000 0.282 70 Y C 3.130 178.887 175.900 -0.238 0.000 1.165 70 Y CA 1.994 59.858 58.100 -0.392 0.000 1.148 70 Y CB -0.347 37.722 38.460 -0.652 0.000 0.972 70 Y HN 0.240 nan 8.280 nan 0.000 0.504 71 S N 0.137 115.858 115.700 0.035 0.000 2.383 71 S HA -0.141 4.335 4.470 0.010 0.000 0.227 71 S C 2.087 176.685 174.600 -0.004 0.000 1.026 71 S CA 1.480 59.717 58.200 0.062 0.000 0.981 71 S CB -0.389 62.818 63.200 0.012 0.000 0.818 71 S HN 0.460 nan 8.310 nan 0.000 0.472 72 I N 0.966 121.459 120.570 -0.127 0.000 2.202 72 I HA -0.119 4.057 4.170 0.010 0.000 0.242 72 I C 2.182 178.286 176.117 -0.022 0.000 1.091 72 I CA 0.884 62.134 61.300 -0.084 0.000 1.368 72 I CB -0.476 37.440 38.000 -0.141 0.000 1.058 72 I HN 0.139 nan 8.210 nan 0.000 0.410 73 V N 0.566 120.449 119.914 -0.052 0.000 2.332 73 V HA -0.342 3.784 4.120 0.010 0.000 0.248 73 V C 2.519 178.616 176.094 0.004 0.000 1.055 73 V CA 2.365 64.674 62.300 0.016 0.000 1.038 73 V CB -0.940 30.883 31.823 0.001 0.000 0.651 73 V HN 0.482 nan 8.190 nan 0.000 0.450 74 H N 0.445 119.462 119.070 -0.087 0.000 2.321 74 H HA -0.141 4.421 4.556 0.011 0.000 0.300 74 H C 2.486 177.829 175.328 0.024 0.000 1.087 74 H CA 2.137 58.170 56.048 -0.024 0.000 1.319 74 H CB -0.189 29.549 29.762 -0.039 0.000 1.379 74 H HN 0.105 nan 8.280 nan 0.000 0.501 75 R N 1.162 121.599 120.500 -0.106 0.000 2.096 75 R HA -0.107 4.239 4.340 0.010 0.000 0.240 75 R C -0.031 176.190 176.300 -0.132 0.000 1.139 75 R CA 1.506 57.538 56.100 -0.114 0.000 0.952 75 R CB -0.781 29.509 30.300 -0.017 0.000 0.854 75 R HN 0.433 nan 8.270 nan 0.000 0.436 79 N N 1.386 119.972 118.700 -0.190 0.000 2.104 79 N HA -0.142 4.604 4.740 0.010 0.000 0.190 79 N C 1.946 177.365 175.510 -0.152 0.000 1.024 79 N CA 1.421 54.390 53.050 -0.135 0.000 0.853 79 N CB -0.136 38.292 38.487 -0.098 0.000 1.008 79 N HN 0.230 nan 8.380 nan 0.000 0.424 80 L N 1.673 122.789 121.223 -0.178 0.000 2.046 80 L HA -0.151 4.195 4.340 0.010 0.000 0.208 80 L C 1.845 178.555 176.870 -0.267 0.000 1.077 80 L CA 1.872 56.594 54.840 -0.196 0.000 0.747 80 L CB -0.930 41.034 42.059 -0.158 0.000 0.896 80 L HN 0.048 nan 8.230 nan 0.000 0.432 81 D N -0.774 119.461 120.400 -0.276 0.000 2.149 81 D HA -0.145 4.502 4.640 0.010 0.000 0.198 81 D C 1.277 177.505 176.300 -0.120 0.000 0.990 81 D CA 0.808 54.699 54.000 -0.181 0.000 0.839 81 D CB -0.101 40.538 40.800 -0.269 0.000 0.948 81 D HN 0.349 nan 8.370 nan 0.000 0.460 85 I N 1.233 121.773 120.570 -0.049 0.000 2.315 85 I HA -0.119 4.057 4.170 0.010 0.000 0.248 85 I C 2.161 178.263 176.117 -0.025 0.000 1.117 85 I CA 1.822 63.111 61.300 -0.018 0.000 1.404 85 I CB -0.822 37.176 38.000 -0.003 0.000 1.071 85 I HN 0.380 nan 8.210 nan 0.000 0.419 86 D N 1.262 121.640 120.400 -0.037 0.000 2.097 86 D HA -0.022 4.624 4.640 0.010 0.000 0.197 86 D C 1.393 177.672 176.300 -0.036 0.000 0.984 86 D CA 0.900 54.880 54.000 -0.033 0.000 0.826 86 D CB -0.068 40.709 40.800 -0.038 0.000 0.973 86 D HN 0.253 nan 8.370 nan 0.000 0.460 95 P HA 0.288 nan 4.420 nan 0.000 0.274 95 P C -0.678 176.650 177.300 0.047 0.000 1.231 95 P CA -0.415 62.727 63.100 0.070 0.000 0.790 95 P CB 1.324 33.044 31.700 0.034 0.000 0.951 96 I N 0.722 121.255 120.570 -0.062 0.000 2.571 96 I HA 0.200 4.376 4.170 0.010 0.000 0.286 96 I C -0.379 175.626 176.117 -0.186 0.000 1.134 96 I CA -0.478 60.677 61.300 -0.242 0.000 1.052 96 I CB 1.669 39.250 38.000 -0.698 0.000 1.237 96 I HN 0.313 nan 8.210 nan 0.000 0.435 97 S N 6.437 122.090 115.700 -0.078 0.000 2.533 97 S HA 0.488 4.964 4.470 0.010 0.000 0.282 97 S C -0.533 174.059 174.600 -0.012 0.000 1.304 97 S CA -0.148 58.068 58.200 0.027 0.000 1.063 97 S CB 0.213 63.478 63.200 0.109 0.000 0.881 97 S HN 0.495 nan 8.310 nan 0.000 0.493 98 V N 8.161 128.071 119.914 -0.005 0.000 2.380 98 V HA 0.400 4.526 4.120 0.010 0.000 0.272 98 V C -2.308 173.721 176.094 -0.109 0.000 1.011 98 V CA -1.554 60.737 62.300 -0.014 0.000 0.826 98 V CB 1.169 33.015 31.823 0.039 0.000 1.040 98 V HN 0.791 nan 8.190 nan 0.000 0.441 99 P HA 0.327 nan 4.420 nan 0.000 0.280 99 P C 0.992 178.118 177.300 -0.290 0.000 1.244 99 P CA -0.323 62.585 63.100 -0.319 0.000 0.784 99 P CB 1.732 33.411 31.700 -0.035 0.000 0.913 100 I N 2.677 123.002 120.570 -0.408 0.000 2.315 100 I HA -0.289 3.887 4.170 0.010 0.000 0.251 100 I C 2.252 178.191 176.117 -0.297 0.000 1.125 100 I CA 2.085 63.107 61.300 -0.463 0.000 1.392 100 I CB -1.162 36.482 38.000 -0.594 0.000 1.065 100 I HN 0.399 nan 8.210 nan 0.000 0.424 101 S N -0.189 115.394 115.700 -0.194 0.000 2.507 101 S HA 0.059 4.535 4.470 0.010 0.000 0.235 101 S C 1.790 176.344 174.600 -0.077 0.000 0.988 101 S CA 0.582 58.716 58.200 -0.110 0.000 0.944 101 S CB -0.418 62.596 63.200 -0.309 0.000 0.762 101 S HN 0.373 nan 8.310 nan 0.000 0.526 102 A N 0.510 123.278 122.820 -0.086 0.000 2.387 102 A HA 0.567 4.894 4.320 0.010 0.000 0.234 102 A C 0.534 178.110 177.584 -0.013 0.000 1.253 102 A CA -0.443 51.573 52.037 -0.035 0.000 0.894 102 A CB -0.089 18.899 19.000 -0.020 0.000 0.963 102 A HN 0.495 nan 8.150 nan 0.000 0.508 103 L N 0.110 121.322 121.223 -0.017 0.000 2.379 103 L HA 0.390 4.736 4.340 0.010 0.000 0.269 103 L C 0.815 177.737 176.870 0.086 0.000 1.084 103 L CA -0.789 54.052 54.840 0.001 0.000 0.802 103 L CB 1.000 43.007 42.059 -0.088 0.000 1.175 103 L HN 0.316 nan 8.230 nan 0.000 0.448 104 R N 1.444 121.971 120.500 0.045 0.000 2.491 104 R HA 0.135 4.481 4.340 0.010 0.000 0.283 104 R C -1.561 174.774 176.300 0.057 0.000 1.072 104 R CA -0.070 56.054 56.100 0.041 0.000 1.048 104 R CB 0.444 30.738 30.300 -0.009 0.000 0.983 104 R HN 0.493 nan 8.270 nan 0.000 0.450 105 Y N 4.208 124.439 120.300 -0.114 0.000 2.373 105 Y HA 0.228 4.784 4.550 0.011 0.000 0.336 105 Y C -1.113 174.659 175.900 -0.214 0.000 0.979 105 Y CA -1.137 56.789 58.100 -0.290 0.000 1.080 105 Y CB 1.567 39.807 38.460 -0.367 0.000 1.190 105 Y HN 0.779 nan 8.280 nan 0.000 0.446 106 D N 2.845 122.747 120.400 -0.830 0.000 2.760 106 D HA 0.332 4.979 4.640 0.010 0.000 0.314 106 D C 1.008 176.844 176.300 -0.774 0.000 1.464 106 D CA 0.265 53.892 54.000 -0.622 0.000 0.797 106 D CB 0.300 40.913 40.800 -0.311 0.000 1.149 106 D HN 0.939 nan 8.370 nan 0.000 0.455 107 G N 0.335 108.238 108.800 -1.494 0.000 2.307 107 G HA2 -0.210 3.757 3.960 0.010 0.000 0.210 107 G HA3 -0.210 3.757 3.960 0.010 0.000 0.210 107 G C 0.263 174.777 174.900 -0.642 0.000 1.005 107 G CA -0.418 44.168 45.100 -0.856 0.000 0.634 107 G HN 0.464 nan 8.290 nan 0.000 0.496 108 R N -0.780 119.308 120.500 -0.687 0.000 2.808 108 R HA 0.647 4.993 4.340 0.010 0.000 0.272 108 R C -0.961 175.053 176.300 -0.477 0.000 0.995 108 R CA -0.880 54.991 56.100 -0.382 0.000 0.917 108 R CB 1.164 31.386 30.300 -0.130 0.000 1.217 108 R HN 0.028 nan 8.270 nan 0.000 0.471 109 F N 0.484 120.326 119.950 -0.181 0.000 2.399 109 F HA 0.088 4.621 4.527 0.010 0.000 0.342 109 F C 0.999 176.555 175.800 -0.407 0.000 1.106 109 F CA -0.164 57.605 58.000 -0.385 0.000 1.196 109 F CB 0.507 39.005 39.000 -0.837 0.000 1.163 109 F HN 0.254 nan 8.300 nan 0.000 0.547 110 D N 2.396 122.714 120.400 -0.135 0.000 2.393 110 D HA 0.038 4.684 4.640 0.010 0.000 0.232 110 D C 0.001 176.230 176.300 -0.118 0.000 1.192 110 D CA -0.009 53.939 54.000 -0.088 0.000 0.882 110 D CB 0.078 40.849 40.800 -0.048 0.000 1.038 110 D HN 0.401 nan 8.370 nan 0.000 0.499 111 Y N 1.825 122.166 120.300 0.068 0.000 2.502 111 Y HA -0.014 4.542 4.550 0.010 0.000 0.295 111 Y C 2.340 178.258 175.900 0.029 0.000 1.193 111 Y CA 0.051 58.179 58.100 0.047 0.000 1.295 111 Y CB 0.015 38.505 38.460 0.049 0.000 1.059 111 Y HN 0.312 nan 8.280 nan 0.000 0.514 112 T N 1.120 115.751 114.554 0.129 0.000 2.653 112 T HA -0.224 4.132 4.350 0.010 0.000 0.267 112 T C -0.453 174.269 174.700 0.036 0.000 1.037 112 T CA 2.014 64.153 62.100 0.065 0.000 1.159 112 T CB -1.195 67.686 68.868 0.021 0.000 0.859 112 T HN 0.262 nan 8.240 nan 0.000 0.449 113 P HA 0.040 nan 4.420 nan 0.000 0.218 113 P C 1.388 178.731 177.300 0.072 0.000 1.149 113 P CA 0.674 63.762 63.100 -0.019 0.000 0.817 113 P CB -0.124 31.594 31.700 0.030 0.000 0.785 114 L N -1.272 120.055 121.223 0.173 0.000 2.072 114 L HA -0.115 4.231 4.340 0.010 0.000 0.205 114 L C 2.195 179.165 176.870 0.167 0.000 1.079 114 L CA 1.402 56.375 54.840 0.222 0.000 0.752 114 L CB -1.094 41.082 42.059 0.194 0.000 0.906 114 L HN -0.097 nan 8.230 nan 0.000 0.436 115 I N -0.460 120.180 120.570 0.116 0.000 2.264 115 I HA -0.269 3.907 4.170 0.010 0.000 0.248 115 I C 2.608 178.764 176.117 0.065 0.000 1.111 115 I CA 1.392 62.742 61.300 0.083 0.000 1.382 115 I CB -1.221 36.818 38.000 0.065 0.000 1.060 115 I HN 0.278 nan 8.210 nan 0.000 0.418 116 R N -0.717 119.788 120.500 0.008 0.000 2.075 116 R HA -0.161 4.185 4.340 0.010 0.000 0.232 116 R C 2.401 178.692 176.300 -0.015 0.000 1.126 116 R CA 1.152 57.220 56.100 -0.054 0.000 0.963 116 R CB -0.329 29.866 30.300 -0.175 0.000 0.858 116 R HN 0.232 nan 8.270 nan 0.000 0.435 117 Y N 0.820 121.156 120.300 0.060 0.000 2.181 117 Y HA -0.181 4.376 4.550 0.011 0.000 0.288 117 Y C 2.085 178.110 175.900 0.208 0.000 1.146 117 Y CA 1.123 59.283 58.100 0.100 0.000 1.164 117 Y CB -0.292 38.177 38.460 0.015 0.000 0.982 117 Y HN 0.011 nan 8.280 nan 0.000 0.515 118 I N -0.261 120.482 120.570 0.288 0.000 2.226 118 I HA -0.307 3.869 4.170 0.010 0.000 0.245 118 I C 1.735 177.954 176.117 0.169 0.000 1.100 118 I CA 1.565 62.989 61.300 0.206 0.000 1.374 118 I CB -0.349 37.734 38.000 0.138 0.000 1.057 118 I HN 0.127 nan 8.210 nan 0.000 0.413 119 D N 1.058 121.539 120.400 0.136 0.000 2.219 119 D HA -0.092 4.554 4.640 0.010 0.000 0.205 119 D C 2.024 178.393 176.300 0.115 0.000 0.970 119 D CA 1.258 55.316 54.000 0.097 0.000 0.851 119 D CB -0.093 40.744 40.800 0.061 0.000 0.943 119 D HN 0.348 nan 8.370 nan 0.000 0.488 120 A N -0.429 122.506 122.820 0.191 0.000 2.238 120 A HA 0.430 4.756 4.320 0.010 0.000 0.208 120 A C 1.730 179.423 177.584 0.181 0.000 1.177 120 A CA 0.991 53.173 52.037 0.242 0.000 0.804 120 A CB -0.118 19.122 19.000 0.400 0.000 0.823 120 A HN 0.242 nan 8.150 nan 0.000 0.482 121 G N -2.224 106.658 108.800 0.135 0.000 2.159 121 G HA2 -0.212 3.754 3.960 0.010 0.000 0.227 121 G HA3 -0.212 3.754 3.960 0.010 0.000 0.227 121 G C -0.066 174.743 174.900 -0.151 0.000 0.986 121 G CA 0.019 45.101 45.100 -0.031 0.000 0.651 121 G HN 0.293 nan 8.290 nan 0.000 0.523 122 F N -0.260 119.746 119.950 0.094 0.000 2.378 122 F HA 0.637 5.170 4.527 0.010 0.000 0.325 122 F C 0.807 176.632 175.800 0.042 0.000 1.097 122 F CA -0.901 57.134 58.000 0.058 0.000 1.079 122 F CB 1.820 40.856 39.000 0.060 0.000 1.240 122 F HN -0.073 nan 8.300 nan 0.000 0.519 123 V N 4.144 124.176 119.914 0.197 0.000 2.277 123 V HA 0.263 4.389 4.120 0.010 0.000 0.269 123 V C -2.164 173.979 176.094 0.082 0.000 1.036 123 V CA -1.856 60.510 62.300 0.109 0.000 0.821 123 V CB 0.417 32.272 31.823 0.053 0.000 1.052 123 V HN 0.457 nan 8.190 nan 0.000 0.462 124 P HA 0.228 nan 4.420 nan 0.000 0.271 124 P C -0.702 176.615 177.300 0.028 0.000 1.218 124 P CA 0.013 63.120 63.100 0.013 0.000 0.780 124 P CB 1.482 33.226 31.700 0.073 0.000 0.901 125 V N 2.056 121.988 119.914 0.029 0.000 2.487 125 V HA 0.534 4.661 4.120 0.010 0.000 0.298 125 V C 0.340 176.482 176.094 0.079 0.000 1.028 125 V CA -0.162 62.187 62.300 0.081 0.000 0.860 125 V CB 1.526 33.428 31.823 0.131 0.000 0.991 125 V HN 0.686 nan 8.190 nan 0.000 0.427 126 S N 3.253 118.976 115.700 0.038 0.000 2.732 126 S HA 0.973 5.449 4.470 0.010 0.000 0.293 126 S C -1.723 172.794 174.600 -0.138 0.000 1.159 126 S CA -0.473 57.656 58.200 -0.120 0.000 0.847 126 S CB 1.955 65.072 63.200 -0.139 0.000 1.169 126 S HN 0.824 nan 8.310 nan 0.000 0.501 127 Y N -1.844 118.333 120.300 -0.206 0.000 2.677 127 Y HA 0.668 5.225 4.550 0.012 0.000 0.334 127 Y C -0.025 175.782 175.900 -0.155 0.000 1.196 127 Y CA -1.149 56.734 58.100 -0.362 0.000 1.059 127 Y CB 0.186 38.185 38.460 -0.769 0.000 1.315 127 Y HN 0.769 nan 8.280 nan 0.000 0.455 128 G N 1.117 109.968 108.800 0.085 0.000 2.432 128 G HA2 0.396 4.362 3.960 0.010 0.000 0.239 128 G HA3 0.396 4.362 3.960 0.010 0.000 0.239 128 G C -1.161 173.854 174.900 0.191 0.000 1.291 128 G CA 0.727 45.892 45.100 0.108 0.000 0.863 128 G HN 0.764 nan 8.290 nan 0.000 0.560 129 D N -0.620 119.871 120.400 0.152 0.000 2.671 129 D HA 0.345 4.991 4.640 0.010 0.000 0.273 129 D C -0.046 176.328 176.300 0.123 0.000 1.264 129 D CA -0.352 53.742 54.000 0.158 0.000 0.788 129 D CB 1.731 42.561 40.800 0.051 0.000 1.324 129 D HN 0.571 nan 8.370 nan 0.000 0.424 130 V N 0.321 120.221 119.914 -0.022 0.000 2.953 130 V HA 0.833 4.959 4.120 0.010 0.000 0.304 130 V C -0.462 175.648 176.094 0.026 0.000 1.073 130 V CA -0.047 62.144 62.300 -0.182 0.000 1.064 130 V CB 0.590 31.880 31.823 -0.888 0.000 1.047 130 V HN 0.594 nan 8.190 nan 0.000 0.478 131 Y N 0.170 120.489 120.300 0.031 0.000 2.638 131 Y HA 0.731 5.287 4.550 0.010 0.000 0.335 131 Y C -0.897 175.182 175.900 0.297 0.000 1.155 131 Y CA -1.669 56.537 58.100 0.178 0.000 1.046 131 Y CB 1.494 40.014 38.460 0.099 0.000 1.303 131 Y HN 0.570 nan 8.280 nan 0.000 0.460 132 I N 3.767 124.500 120.570 0.273 0.000 2.308 132 I HA 0.186 4.362 4.170 0.010 0.000 0.293 132 I C 1.059 177.180 176.117 0.006 0.000 1.078 132 I CA -0.133 61.253 61.300 0.142 0.000 1.292 132 I CB 1.329 39.404 38.000 0.125 0.000 1.423 132 I HN 0.806 nan 8.210 nan 0.000 0.493 133 K N 4.766 125.052 120.400 -0.190 0.000 2.044 133 K HA -0.066 4.260 4.320 0.010 0.000 0.204 133 K C -0.042 176.627 176.600 0.115 0.000 1.049 133 K CA 1.300 57.534 56.287 -0.088 0.000 0.945 133 K CB 0.347 32.727 32.500 -0.201 0.000 0.724 133 K HN 0.862 nan 8.250 nan 0.000 0.440 134 D N -2.713 117.684 120.400 -0.004 0.000 2.677 134 D HA 0.080 4.727 4.640 0.010 0.000 0.298 134 D C 0.083 176.290 176.300 -0.156 0.000 1.250 134 D CA -0.698 53.281 54.000 -0.035 0.000 0.888 134 D CB 0.402 41.193 40.800 -0.016 0.000 1.397 134 D HN -0.225 nan 8.370 nan 0.000 0.461 135 E N -1.051 118.988 120.200 -0.268 0.000 2.401 135 E HA -0.127 4.229 4.350 0.010 0.000 0.199 135 E C 0.282 176.547 176.600 -0.558 0.000 1.023 135 E CA 0.952 57.095 56.400 -0.428 0.000 0.859 135 E CB -0.084 29.309 29.700 -0.510 0.000 0.780 135 E HN 0.409 nan 8.360 nan 0.000 0.523 136 H N -1.325 117.654 119.070 -0.153 0.000 2.674 136 H HA 0.328 4.890 4.556 0.010 0.000 0.274 136 H C -0.186 174.981 175.328 -0.268 0.000 1.121 136 H CA -0.064 55.870 56.048 -0.190 0.000 1.132 136 H CB 0.819 30.513 29.762 -0.115 0.000 1.606 136 H HN -0.137 nan 8.280 nan 0.000 0.558 137 S N 0.721 116.262 115.700 -0.266 0.000 2.572 137 S HA 0.403 4.879 4.470 0.010 0.000 0.274 137 S C -1.375 173.042 174.600 -0.305 0.000 1.150 137 S CA -0.731 57.318 58.200 -0.252 0.000 0.944 137 S CB 1.717 64.858 63.200 -0.098 0.000 1.071 137 S HN 0.049 nan 8.310 nan 0.000 0.479 138 Y N 1.120 121.388 120.300 -0.054 0.000 2.360 138 Y HA 0.751 5.308 4.550 0.011 0.000 0.337 138 Y C 0.867 176.640 175.900 -0.212 0.000 1.039 138 Y CA -0.724 57.327 58.100 -0.080 0.000 1.109 138 Y CB 1.418 39.939 38.460 0.101 0.000 1.201 138 Y HN 0.848 nan 8.280 nan 0.000 0.458 139 G N 1.924 110.502 108.800 -0.370 0.000 2.735 139 G HA2 0.759 4.725 3.960 0.010 0.000 0.301 139 G HA3 0.759 4.725 3.960 0.010 0.000 0.301 139 G C -1.456 173.346 174.900 -0.165 0.000 1.279 139 G CA -0.869 43.973 45.100 -0.430 0.000 1.019 139 G HN 0.535 nan 8.290 nan 0.000 0.497 140 I N 0.048 120.725 120.570 0.179 0.000 2.478 140 I HA 0.228 4.405 4.170 0.010 0.000 0.287 140 I C -1.615 174.809 176.117 0.511 0.000 1.042 140 I CA -0.666 60.816 61.300 0.304 0.000 1.067 140 I CB 2.370 40.472 38.000 0.170 0.000 1.233 140 I HN 0.387 nan 8.210 nan 0.000 0.431 141 Y N 6.285 126.779 120.300 0.323 0.000 2.369 141 Y HA 0.340 4.896 4.550 0.010 0.000 0.337 141 Y C 0.649 176.595 175.900 0.078 0.000 0.961 141 Y CA -0.716 57.477 58.100 0.156 0.000 1.186 141 Y CB 1.333 39.729 38.460 -0.105 0.000 1.139 141 Y HN 0.613 nan 8.280 nan 0.000 0.494 142 S N 2.032 117.654 115.700 -0.131 0.000 2.645 142 S HA 0.341 4.818 4.470 0.010 0.000 0.266 142 S C 1.389 175.943 174.600 -0.078 0.000 1.258 142 S CA -0.175 58.002 58.200 -0.038 0.000 0.990 142 S CB 1.289 64.480 63.200 -0.014 0.000 0.967 142 S HN 0.887 nan 8.310 nan 0.000 0.556 143 G N 0.201 109.012 108.800 0.019 0.000 2.443 143 G HA2 -0.094 3.872 3.960 0.010 0.000 0.219 143 G HA3 -0.094 3.872 3.960 0.010 0.000 0.219 143 G C 0.793 175.725 174.900 0.053 0.000 1.131 143 G CA 0.535 45.650 45.100 0.025 0.000 0.775 143 G HN 0.741 nan 8.290 nan 0.000 0.547 144 D N 0.966 121.418 120.400 0.087 0.000 2.144 144 D HA -0.052 4.595 4.640 0.010 0.000 0.200 144 D C 1.970 178.287 176.300 0.029 0.000 0.978 144 D CA 0.721 54.815 54.000 0.157 0.000 0.833 144 D CB -0.128 40.730 40.800 0.097 0.000 0.961 144 D HN 0.154 nan 8.370 nan 0.000 0.470 145 D N 0.528 120.837 120.400 -0.151 0.000 2.097 145 D HA -0.046 4.600 4.640 0.010 0.000 0.195 145 D C 1.411 177.615 176.300 -0.160 0.000 0.989 145 D CA 0.321 54.128 54.000 -0.322 0.000 0.827 145 D CB -0.050 40.134 40.800 -1.027 0.000 0.966 145 D HN 0.243 nan 8.370 nan 0.000 0.456 152 E N 0.494 120.690 120.200 -0.007 0.000 2.158 152 E HA 0.015 4.372 4.350 0.010 0.000 0.191 152 E C 1.669 178.271 176.600 0.004 0.000 0.982 152 E CA 0.911 57.316 56.400 0.008 0.000 0.823 152 E CB -0.047 29.667 29.700 0.024 0.000 0.766 152 E HN 0.656 nan 8.360 nan 0.000 0.468 153 L N 0.386 121.598 121.223 -0.018 0.000 2.056 153 L HA -0.142 4.204 4.340 0.010 0.000 0.207 153 L C 2.411 179.282 176.870 0.001 0.000 1.078 153 L CA 0.898 55.732 54.840 -0.009 0.000 0.749 153 L CB -0.191 41.846 42.059 -0.036 0.000 0.901 153 L HN 0.195 nan 8.230 nan 0.000 0.433 154 L N -1.449 119.771 121.223 -0.005 0.000 2.357 154 L HA 0.076 4.422 4.340 0.010 0.000 0.211 154 L C 0.437 177.323 176.870 0.027 0.000 1.075 154 L CA -0.078 54.769 54.840 0.013 0.000 0.830 154 L CB 0.211 42.274 42.059 0.007 0.000 0.996 154 L HN 0.087 nan 8.230 nan 0.000 0.467 155 K N -0.441 119.973 120.400 0.023 0.000 3.162 155 K HA -0.118 4.208 4.320 0.010 0.000 0.268 155 K C -2.249 174.379 176.600 0.045 0.000 1.062 155 K CA 0.184 56.490 56.287 0.032 0.000 0.769 155 K CB -2.181 30.339 32.500 0.033 0.000 1.274 155 K HN 0.282 nan 8.250 nan 0.000 0.478 156 P HA 0.064 nan 4.420 nan 0.000 0.270 156 P C 0.607 177.936 177.300 0.048 0.000 1.223 156 P CA -0.015 63.110 63.100 0.042 0.000 0.785 156 P CB 0.663 32.370 31.700 0.012 0.000 0.923 157 D N -0.439 119.990 120.400 0.048 0.000 2.183 157 D HA 0.013 4.659 4.640 0.010 0.000 0.203 157 D C 0.374 176.702 176.300 0.046 0.000 0.969 157 D CA 1.311 55.339 54.000 0.047 0.000 0.842 157 D CB 0.278 41.102 40.800 0.039 0.000 0.957 157 D HN 0.094 nan 8.370 nan 0.000 0.484 158 V N 0.168 120.095 119.914 0.022 0.000 2.808 158 V HA 0.601 4.727 4.120 0.010 0.000 0.308 158 V C -0.924 175.192 176.094 0.036 0.000 1.099 158 V CA -0.988 61.340 62.300 0.047 0.000 0.920 158 V CB 2.138 33.925 31.823 -0.060 0.000 1.014 158 V HN 0.081 nan 8.190 nan 0.000 0.425 159 A N 4.103 126.995 122.820 0.120 0.000 2.356 159 A HA 0.922 5.248 4.320 0.010 0.000 0.310 159 A C -1.217 176.449 177.584 0.136 0.000 1.075 159 A CA -0.569 51.504 52.037 0.060 0.000 0.746 159 A CB 1.810 20.863 19.000 0.088 0.000 1.221 159 A HN 0.725 nan 8.150 nan 0.000 0.443 160 V N 2.507 122.395 119.914 -0.043 0.000 2.531 160 V HA 0.493 4.619 4.120 0.010 0.000 0.301 160 V C -1.306 174.706 176.094 -0.136 0.000 1.034 160 V CA -0.293 62.039 62.300 0.054 0.000 0.865 160 V CB 1.313 33.136 31.823 0.000 0.000 0.995 160 V HN 0.730 nan 8.190 nan 0.000 0.424 161 F N 4.878 124.903 119.950 0.125 0.000 2.388 161 F HA 0.564 5.097 4.527 0.009 0.000 0.358 161 F C 0.156 176.022 175.800 0.111 0.000 1.122 161 F CA -0.590 57.472 58.000 0.103 0.000 1.056 161 F CB 1.305 40.365 39.000 0.100 0.000 1.155 161 F HN 0.174 nan 8.300 nan 0.000 0.461 162 L N 4.013 125.355 121.223 0.199 0.000 2.276 162 L HA 0.544 4.890 4.340 0.010 0.000 0.286 162 L C 0.472 177.437 176.870 0.158 0.000 1.061 162 L CA -0.377 54.558 54.840 0.158 0.000 0.807 162 L CB 1.234 43.347 42.059 0.089 0.000 1.177 162 L HN 0.732 nan 8.230 nan 0.000 0.429 163 T N -2.637 112.001 114.554 0.140 0.000 2.718 163 T HA 0.254 4.610 4.350 0.010 0.000 0.267 163 T C 0.452 175.190 174.700 0.063 0.000 0.957 163 T CA -0.425 61.737 62.100 0.104 0.000 1.025 163 T CB 1.505 70.437 68.868 0.106 0.000 1.355 163 T HN 0.606 nan 8.240 nan 0.000 0.572 164 D N -0.105 120.320 120.400 0.041 0.000 2.339 164 D HA 0.104 4.750 4.640 0.010 0.000 0.217 164 D C 1.010 177.313 176.300 0.005 0.000 1.050 164 D CA 0.066 54.072 54.000 0.011 0.000 0.856 164 D CB -0.517 40.284 40.800 0.001 0.000 0.922 164 D HN 0.603 nan 8.370 nan 0.000 0.518 165 V N -2.842 117.085 119.914 0.023 0.000 3.103 165 V HA 0.428 4.554 4.120 0.010 0.000 0.318 165 V C 0.415 176.573 176.094 0.107 0.000 1.114 165 V CA -0.739 61.573 62.300 0.020 0.000 1.020 165 V CB 1.991 33.769 31.823 -0.075 0.000 1.085 165 V HN -0.351 nan 8.190 nan 0.000 0.446 166 D N 1.069 121.581 120.400 0.186 0.000 2.312 166 D HA 0.373 5.019 4.640 0.010 0.000 0.211 166 D C 0.807 177.218 176.300 0.185 0.000 0.964 166 D CA 2.001 56.120 54.000 0.198 0.000 0.877 166 D CB 0.429 41.357 40.800 0.213 0.000 0.924 166 D HN 1.189 nan 8.370 nan 0.000 0.515 167 G N -0.826 108.147 108.800 0.288 0.000 2.351 167 G HA2 0.138 4.104 3.960 0.010 0.000 0.279 167 G HA3 0.138 4.104 3.960 0.010 0.000 0.279 167 G C -1.351 173.724 174.900 0.291 0.000 1.297 167 G CA -0.985 44.241 45.100 0.211 0.000 0.886 167 G HN 0.037 nan 8.290 nan 0.000 0.493 168 I N 1.314 121.994 120.570 0.184 0.000 2.471 168 I HA 0.341 4.517 4.170 0.010 0.000 0.286 168 I C -0.136 176.077 176.117 0.159 0.000 1.079 168 I CA -0.026 61.375 61.300 0.169 0.000 1.398 168 I CB 0.345 38.397 38.000 0.087 0.000 1.403 168 I HN 0.416 nan 8.210 nan 0.000 0.530 169 Y N 2.982 123.262 120.300 -0.034 0.000 2.631 169 Y HA 0.126 4.683 4.550 0.012 0.000 0.328 169 Y C 1.660 177.524 175.900 -0.060 0.000 1.118 169 Y CA -0.567 57.510 58.100 -0.037 0.000 1.206 169 Y CB 1.566 40.011 38.460 -0.025 0.000 1.337 169 Y HN 0.647 nan 8.280 nan 0.000 0.515 170 S N -0.080 115.674 115.700 0.089 0.000 2.356 170 S HA -0.031 4.445 4.470 0.010 0.000 0.223 170 S C 0.123 174.741 174.600 0.030 0.000 1.032 170 S CA 0.956 59.170 58.200 0.023 0.000 1.005 170 S CB -0.141 63.066 63.200 0.010 0.000 0.867 170 S HN 0.526 nan 8.310 nan 0.000 0.449 171 K N 0.379 120.823 120.400 0.073 0.000 2.263 171 K HA 0.362 4.689 4.320 0.010 0.000 0.249 171 K C -1.633 174.982 176.600 0.025 0.000 1.076 171 K CA -0.855 55.452 56.287 0.033 0.000 0.884 171 K CB 0.307 32.819 32.500 0.018 0.000 1.394 171 K HN -0.036 nan 8.250 nan 0.000 0.476 172 D N 3.058 123.447 120.400 -0.018 0.000 2.367 172 D HA 0.055 4.702 4.640 0.010 0.000 0.255 172 D C -1.442 174.788 176.300 -0.116 0.000 1.300 172 D CA -2.097 51.865 54.000 -0.063 0.000 0.959 172 D CB 0.576 41.350 40.800 -0.043 0.000 1.064 172 D HN 0.112 nan 8.370 nan 0.000 0.509 173 P HA -0.231 nan 4.420 nan 0.000 0.219 173 P C 0.565 177.758 177.300 -0.179 0.000 1.145 173 P CA 1.312 64.211 63.100 -0.334 0.000 0.813 173 P CB -0.126 31.066 31.700 -0.846 0.000 0.771 174 K N -0.736 119.582 120.400 -0.136 0.000 2.469 174 K HA 0.175 4.501 4.320 0.010 0.000 0.201 174 K C 1.417 177.988 176.600 -0.049 0.000 1.028 174 K CA -0.142 56.096 56.287 -0.082 0.000 1.170 174 K CB 0.178 32.637 32.500 -0.069 0.000 0.874 174 K HN 0.111 nan 8.250 nan 0.000 0.507 175 R N 0.060 120.533 120.500 -0.045 0.000 2.444 175 R HA 0.116 4.462 4.340 0.010 0.000 0.201 175 R C -0.389 175.900 176.300 -0.019 0.000 0.861 175 R CA -0.139 55.945 56.100 -0.026 0.000 1.034 175 R CB 0.150 30.438 30.300 -0.021 0.000 1.347 175 R HN 0.118 nan 8.270 nan 0.000 0.659 176 N N 3.697 122.385 118.700 -0.021 0.000 2.589 176 N HA 0.137 4.883 4.740 0.010 0.000 0.232 176 N C -2.076 173.438 175.510 0.006 0.000 1.015 176 N CA -1.799 51.250 53.050 -0.002 0.000 0.931 176 N CB 1.153 39.646 38.487 0.009 0.000 1.150 176 N HN 0.003 nan 8.380 nan 0.000 0.512 177 P HA -0.152 nan 4.420 nan 0.000 0.228 177 P C 0.561 177.883 177.300 0.037 0.000 1.151 177 P CA 0.985 64.097 63.100 0.020 0.000 0.770 177 P CB 0.364 32.071 31.700 0.012 0.000 0.786 178 D N 0.153 120.572 120.400 0.032 0.000 2.363 178 D HA -0.007 4.640 4.640 0.010 0.000 0.226 178 D C 0.334 176.670 176.300 0.060 0.000 1.020 178 D CA -0.134 53.887 54.000 0.036 0.000 0.892 178 D CB -0.384 40.429 40.800 0.022 0.000 0.900 178 D HN -0.001 nan 8.370 nan 0.000 0.531 179 A N 0.391 123.271 122.820 0.100 0.000 2.409 179 A HA 0.458 4.784 4.320 0.010 0.000 0.262 179 A C -0.214 177.511 177.584 0.235 0.000 1.113 179 A CA -0.490 51.660 52.037 0.189 0.000 0.790 179 A CB 1.056 20.191 19.000 0.224 0.000 1.046 179 A HN 0.090 nan 8.150 nan 0.000 0.496 180 V N 4.271 124.252 119.914 0.112 0.000 2.384 180 V HA 0.201 4.327 4.120 0.010 0.000 0.287 180 V C -0.125 175.764 176.094 -0.342 0.000 1.020 180 V CA -0.585 61.672 62.300 -0.072 0.000 0.850 180 V CB 1.329 33.118 31.823 -0.055 0.000 0.987 180 V HN 0.831 nan 8.190 nan 0.000 0.436 181 L N 7.336 128.169 121.223 -0.650 0.000 2.565 181 L HA 0.252 4.598 4.340 0.010 0.000 0.275 181 L C 0.060 176.675 176.870 -0.424 0.000 1.137 181 L CA 0.710 54.974 54.840 -0.959 0.000 0.915 181 L CB -0.352 41.226 42.059 -0.802 0.000 1.232 181 L HN 0.481 nan 8.230 nan 0.000 0.473 182 L N 6.157 127.193 121.223 -0.311 0.000 2.499 182 L HA 0.112 4.458 4.340 0.010 0.000 0.281 182 L C 1.251 178.053 176.870 -0.113 0.000 1.234 182 L CA -0.014 54.736 54.840 -0.150 0.000 0.839 182 L CB 0.165 42.170 42.059 -0.090 0.000 1.104 182 L HN 0.721 nan 8.230 nan 0.000 0.500 183 R N 0.339 120.806 120.500 -0.055 0.000 2.561 183 R HA 0.129 4.475 4.340 0.010 0.000 0.213 183 R C -0.316 176.004 176.300 0.033 0.000 0.885 183 R CA 0.040 56.130 56.100 -0.017 0.000 1.002 183 R CB 0.692 30.979 30.300 -0.021 0.000 1.432 183 R HN 0.574 nan 8.270 nan 0.000 0.651 184 D N 1.092 121.503 120.400 0.018 0.000 2.968 184 D HA 0.234 4.880 4.640 0.010 0.000 0.301 184 D C -0.819 175.490 176.300 0.016 0.000 1.226 184 D CA -0.155 53.857 54.000 0.020 0.000 0.746 184 D CB 0.209 41.024 40.800 0.024 0.000 1.278 184 D HN 0.019 nan 8.370 nan 0.000 0.544 185 I N 1.673 122.262 120.570 0.030 0.000 2.363 185 I HA 0.083 4.260 4.170 0.010 0.000 0.292 185 I C 0.915 177.058 176.117 0.043 0.000 1.075 185 I CA -0.442 60.890 61.300 0.053 0.000 1.333 185 I CB 0.643 38.711 38.000 0.114 0.000 1.415 185 I HN 0.125 nan 8.210 nan 0.000 0.502 186 D N 5.007 125.425 120.400 0.031 0.000 2.362 186 D HA 0.019 4.665 4.640 0.010 0.000 0.238 186 D C -0.013 176.307 176.300 0.034 0.000 1.212 186 D CA -0.077 53.935 54.000 0.020 0.000 0.902 186 D CB 0.887 41.697 40.800 0.016 0.000 1.180 186 D HN 0.546 nan 8.370 nan 0.000 0.445 187 T N 1.317 115.881 114.554 0.016 0.000 2.747 187 T HA 0.485 4.841 4.350 0.010 0.000 0.301 187 T C -0.173 174.542 174.700 0.024 0.000 0.952 187 T CA -0.885 61.224 62.100 0.016 0.000 0.983 187 T CB 0.182 69.042 68.868 -0.014 0.000 0.930 187 T HN 0.306 nan 8.240 nan 0.000 0.494 203 G N 1.386 110.209 108.800 0.039 0.000 2.491 203 G HA2 -0.266 3.700 3.960 0.010 0.000 0.218 203 G HA3 -0.266 3.700 3.960 0.010 0.000 0.218 203 G C 1.590 176.543 174.900 0.087 0.000 1.180 203 G CA 1.294 46.428 45.100 0.057 0.000 0.774 203 G HN 0.254 nan 8.290 nan 0.000 0.562 204 K N 0.383 120.810 120.400 0.045 0.000 2.057 204 K HA -0.045 4.282 4.320 0.010 0.000 0.206 204 K C 2.484 179.087 176.600 0.005 0.000 1.050 204 K CA 1.170 57.473 56.287 0.027 0.000 0.935 204 K CB -0.248 32.254 32.500 0.004 0.000 0.715 204 K HN 0.350 nan 8.250 nan 0.000 0.439 205 K N 0.331 120.727 120.400 -0.007 0.000 2.009 205 K HA -0.198 4.128 4.320 0.010 0.000 0.210 205 K C 2.138 178.669 176.600 -0.116 0.000 1.049 205 K CA 1.538 57.769 56.287 -0.093 0.000 0.929 205 K CB -0.391 32.045 32.500 -0.106 0.000 0.714 205 K HN 0.012 nan 8.250 nan 0.000 0.440 206 F N 2.342 122.214 119.950 -0.130 0.000 2.115 206 F HA -0.235 4.298 4.527 0.010 0.000 0.300 206 F C 1.775 177.521 175.800 -0.090 0.000 1.092 206 F CA 2.118 60.051 58.000 -0.112 0.000 1.245 206 F CB -0.142 38.820 39.000 -0.064 0.000 0.995 206 F HN 0.208 nan 8.300 nan 0.000 0.481 207 E N -0.154 119.979 120.200 -0.111 0.000 2.150 207 E HA -0.075 4.281 4.350 0.010 0.000 0.193 207 E C 1.285 177.753 176.600 -0.220 0.000 0.985 207 E CA 0.733 57.017 56.400 -0.192 0.000 0.814 207 E CB -0.154 29.552 29.700 0.010 0.000 0.752 207 E HN 0.295 nan 8.360 nan 0.000 0.466 214 S N -0.551 115.147 115.700 -0.003 0.000 2.660 214 S HA 0.156 4.632 4.470 0.010 0.000 0.223 214 S C 0.897 175.505 174.600 0.012 0.000 0.963 214 S CA 1.013 59.215 58.200 0.003 0.000 0.932 214 S CB -0.027 63.173 63.200 0.000 0.000 0.775 214 S HN 0.210 nan 8.310 nan 0.000 0.531 215 S N -0.378 115.333 115.700 0.018 0.000 2.728 215 S HA 0.399 4.875 4.470 0.010 0.000 0.257 215 S C -0.512 174.106 174.600 0.030 0.000 1.060 215 S CA -0.287 57.927 58.200 0.023 0.000 1.126 215 S CB 0.981 64.195 63.200 0.023 0.000 1.099 215 S HN 0.337 nan 8.310 nan 0.000 0.617 216 V N 2.273 122.208 119.914 0.035 0.000 2.447 216 V HA 0.376 4.502 4.120 0.010 0.000 0.292 216 V C 0.395 176.517 176.094 0.046 0.000 1.021 216 V CA -0.630 61.698 62.300 0.046 0.000 0.850 216 V CB 1.840 33.701 31.823 0.062 0.000 1.005 216 V HN 0.109 nan 8.190 nan 0.000 0.426 217 K N 2.235 122.664 120.400 0.048 0.000 2.076 217 K HA 0.018 4.344 4.320 0.010 0.000 0.204 217 K C 0.977 177.607 176.600 0.050 0.000 1.051 217 K CA 0.981 57.294 56.287 0.044 0.000 0.949 217 K CB 0.128 32.653 32.500 0.041 0.000 0.726 217 K HN 0.556 nan 8.250 nan 0.000 0.443 218 N N 0.735 119.477 118.700 0.070 0.000 2.413 218 N HA 0.057 4.803 4.740 0.010 0.000 0.207 218 N C 0.309 175.901 175.510 0.137 0.000 1.206 218 N CA 0.668 53.776 53.050 0.097 0.000 0.832 218 N CB 0.280 38.833 38.487 0.110 0.000 1.037 218 N HN 0.326 nan 8.380 nan 0.000 0.467 219 G N -0.607 108.242 108.800 0.082 0.000 2.641 219 G HA2 -0.252 3.714 3.960 0.010 0.000 0.254 219 G HA3 -0.252 3.714 3.960 0.010 0.000 0.254 219 G C -0.716 174.257 174.900 0.121 0.000 1.315 219 G CA -0.085 45.039 45.100 0.040 0.000 0.907 219 G HN 0.149 nan 8.290 nan 0.000 0.572 220 V N 0.182 120.094 119.914 -0.003 0.000 2.656 220 V HA 0.715 4.841 4.120 0.010 0.000 0.307 220 V C -0.824 175.290 176.094 0.033 0.000 1.051 220 V CA -0.734 61.663 62.300 0.162 0.000 0.893 220 V CB 1.763 33.670 31.823 0.141 0.000 0.999 220 V HN 0.733 nan 8.190 nan 0.000 0.426 221 Y N 3.269 123.696 120.300 0.212 0.000 2.485 221 Y HA 0.729 5.285 4.550 0.010 0.000 0.345 221 Y C -0.222 175.859 175.900 0.301 0.000 0.998 221 Y CA -0.946 57.296 58.100 0.238 0.000 1.059 221 Y CB 2.006 40.587 38.460 0.201 0.000 1.234 221 Y HN 0.425 nan 8.280 nan 0.000 0.461 222 L N 4.005 125.480 121.223 0.419 0.000 2.346 222 L HA 0.695 5.041 4.340 0.010 0.000 0.276 222 L C -1.074 175.988 176.870 0.320 0.000 1.006 222 L CA -0.560 54.485 54.840 0.342 0.000 0.817 222 L CB 1.658 43.857 42.059 0.234 0.000 1.272 222 L HN 0.574 nan 8.230 nan 0.000 0.421 223 I N 2.283 123.010 120.570 0.263 0.000 2.827 223 I HA 0.240 4.417 4.170 0.010 0.000 0.298 223 I C -0.650 175.557 176.117 0.150 0.000 1.235 223 I CA -0.835 60.589 61.300 0.206 0.000 1.021 223 I CB 2.362 40.514 38.000 0.253 0.000 1.259 223 I HN 0.480 nan 8.210 nan 0.000 0.427 224 N N 2.811 121.583 118.700 0.121 0.000 2.431 224 N HA 0.097 4.843 4.740 0.010 0.000 0.265 224 N C 0.883 176.424 175.510 0.052 0.000 1.184 224 N CA 0.293 53.394 53.050 0.085 0.000 0.943 224 N CB 1.616 40.166 38.487 0.104 0.000 1.080 224 N HN 0.869 nan 8.380 nan 0.000 0.477 225 G N 3.114 111.930 108.800 0.026 0.000 2.679 225 G HA2 -0.165 3.801 3.960 0.010 0.000 0.212 225 G HA3 -0.165 3.801 3.960 0.010 0.000 0.212 225 G C 1.156 176.026 174.900 -0.050 0.000 1.137 225 G CA 0.036 45.141 45.100 0.008 0.000 0.787 225 G HN 0.593 nan 8.290 nan 0.000 0.534 226 N N 0.635 119.247 118.700 -0.146 0.000 2.494 226 N HA -0.024 4.723 4.740 0.010 0.000 0.182 226 N C -0.106 175.120 175.510 -0.473 0.000 1.076 226 N CA 0.646 53.513 53.050 -0.306 0.000 0.908 226 N CB 0.150 38.383 38.487 -0.423 0.000 0.967 226 N HN 0.328 nan 8.380 nan 0.000 0.449 227 H N -0.821 118.285 119.070 0.059 0.000 2.379 227 H HA 0.262 4.825 4.556 0.011 0.000 0.229 227 H C -1.729 173.626 175.328 0.046 0.000 1.423 227 H CA -1.668 54.411 56.048 0.052 0.000 1.375 227 H CB 1.297 31.085 29.762 0.043 0.000 1.592 227 H HN 0.058 nan 8.280 nan 0.000 0.507 228 P HA -0.150 nan 4.420 nan 0.000 0.221 228 P C 1.781 179.122 177.300 0.069 0.000 1.150 228 P CA 0.942 64.080 63.100 0.063 0.000 0.800 228 P CB 0.493 32.201 31.700 0.012 0.000 0.787 229 E N 1.447 121.692 120.200 0.075 0.000 2.219 229 E HA -0.233 4.123 4.350 0.010 0.000 0.198 229 E C 1.607 178.251 176.600 0.074 0.000 0.998 229 E CA 1.264 57.698 56.400 0.058 0.000 0.818 229 E CB -1.069 28.664 29.700 0.055 0.000 0.741 229 E HN 0.261 nan 8.360 nan 0.000 0.477 230 R N 0.260 120.827 120.500 0.111 0.000 2.355 230 R HA 0.006 4.352 4.340 0.010 0.000 0.219 230 R C 2.351 178.769 176.300 0.197 0.000 1.107 230 R CA 1.077 57.272 56.100 0.157 0.000 1.021 230 R CB -0.435 29.960 30.300 0.159 0.000 0.852 230 R HN 0.325 nan 8.270 nan 0.000 0.475 231 I N -0.698 119.938 120.570 0.110 0.000 2.546 231 I HA -0.093 4.083 4.170 0.010 0.000 0.255 231 I C 2.036 178.139 176.117 -0.024 0.000 1.163 231 I CA 0.959 62.285 61.300 0.042 0.000 1.457 231 I CB -0.154 37.842 38.000 -0.006 0.000 1.092 231 I HN 0.187 nan 8.210 nan 0.000 0.434 232 G N -0.323 108.479 108.800 0.003 0.000 3.210 232 G HA2 -0.063 3.903 3.960 0.010 0.000 0.220 232 G HA3 -0.063 3.903 3.960 0.010 0.000 0.220 232 G C 0.646 175.545 174.900 -0.001 0.000 1.200 232 G CA 0.113 45.200 45.100 -0.021 0.000 0.834 232 G HN 0.242 nan 8.290 nan 0.000 0.524 233 D N -0.067 120.359 120.400 0.043 0.000 2.469 233 D HA 0.114 4.760 4.640 0.010 0.000 0.213 233 D C 0.802 177.093 176.300 -0.014 0.000 1.135 233 D CA -0.394 53.662 54.000 0.093 0.000 0.834 233 D CB 0.812 41.754 40.800 0.236 0.000 1.009 233 D HN 0.217 nan 8.370 nan 0.000 0.507 234 I N 0.793 121.219 120.570 -0.239 0.000 2.752 234 I HA 0.115 4.292 4.170 0.010 0.000 0.286 234 I C 1.709 177.643 176.117 -0.305 0.000 1.180 234 I CA 1.132 62.073 61.300 -0.598 0.000 1.404 234 I CB 0.361 37.936 38.000 -0.707 0.000 1.389 234 I HN 0.225 nan 8.210 nan 0.000 0.549 235 G N 4.974 113.638 108.800 -0.228 0.000 2.905 235 G HA2 -0.198 3.769 3.960 0.010 0.000 0.199 235 G HA3 -0.198 3.769 3.960 0.010 0.000 0.199 235 G C 0.371 175.261 174.900 -0.016 0.000 1.370 235 G CA -0.577 44.471 45.100 -0.087 0.000 0.966 235 G HN 0.486 nan 8.290 nan 0.000 0.522 236 K N 1.051 121.453 120.400 0.003 0.000 2.552 236 K HA 0.165 4.491 4.320 0.010 0.000 0.276 236 K C 0.635 177.297 176.600 0.103 0.000 0.960 236 K CA 0.866 57.185 56.287 0.052 0.000 0.961 236 K CB 0.383 32.923 32.500 0.067 0.000 0.902 236 K HN 0.298 nan 8.250 nan 0.000 0.515 237 E N 0.447 120.703 120.200 0.094 0.000 2.479 237 E HA -0.045 4.311 4.350 0.010 0.000 0.193 237 E C 1.046 177.716 176.600 0.116 0.000 1.049 237 E CA 0.332 56.799 56.400 0.113 0.000 0.870 237 E CB 0.348 30.091 29.700 0.072 0.000 0.944 237 E HN 0.455 nan 8.360 nan 0.000 0.492 238 S N 0.388 116.158 115.700 0.117 0.000 2.660 238 S HA -0.032 4.444 4.470 0.010 0.000 0.223 238 S C 0.168 174.860 174.600 0.153 0.000 0.963 238 S CA -0.386 57.875 58.200 0.102 0.000 0.932 238 S CB -0.497 62.750 63.200 0.078 0.000 0.775 238 S HN 0.148 nan 8.310 nan 0.000 0.531 239 F N 2.781 122.751 119.950 0.033 0.000 2.405 239 F HA 0.463 4.996 4.527 0.010 0.000 0.358 239 F C -0.340 175.493 175.800 0.054 0.000 1.151 239 F CA -1.711 56.320 58.000 0.051 0.000 1.161 239 F CB -0.113 38.934 39.000 0.078 0.000 1.245 239 F HN 0.001 nan 8.300 nan 0.000 0.545 240 I N 6.541 126.854 120.570 -0.429 0.000 2.421 240 I HA 0.492 4.668 4.170 0.010 0.000 0.291 240 I C 0.739 176.313 176.117 -0.904 0.000 1.089 240 I CA 0.420 61.424 61.300 -0.494 0.000 1.354 240 I CB -0.406 37.466 38.000 -0.212 0.000 1.413 240 I HN 0.775 nan 8.210 nan 0.000 0.513 241 G N 3.658 111.936 108.800 -0.870 0.000 2.337 241 G HA2 0.225 4.191 3.960 0.010 0.000 0.298 241 G HA3 0.225 4.191 3.960 0.010 0.000 0.298 241 G C -1.204 173.582 174.900 -0.191 0.000 1.335 241 G CA -0.812 43.934 45.100 -0.590 0.000 0.875 241 G HN 0.312 nan 8.290 nan 0.000 0.579 242 T N 0.006 114.628 114.554 0.113 0.000 2.823 242 T HA 0.673 5.029 4.350 0.010 0.000 0.279 242 T C -0.300 174.511 174.700 0.185 0.000 0.998 242 T CA -0.412 61.773 62.100 0.142 0.000 0.994 242 T CB 1.718 70.644 68.868 0.098 0.000 0.960 242 T HN 0.750 nan 8.240 nan 0.000 0.448 243 V N 3.893 123.838 119.914 0.052 0.000 2.680 243 V HA 0.534 4.660 4.120 0.010 0.000 0.309 243 V C -0.325 175.671 176.094 -0.163 0.000 1.052 243 V CA -0.866 61.276 62.300 -0.265 0.000 0.908 243 V CB 1.986 33.570 31.823 -0.397 0.000 1.001 243 V HN 0.823 nan 8.190 nan 0.000 0.431 244 I N 4.911 125.356 120.570 -0.209 0.000 2.620 244 I HA 0.366 4.542 4.170 0.010 0.000 0.280 244 I C 0.765 176.819 176.117 -0.105 0.000 1.143 244 I CA -0.421 60.822 61.300 -0.095 0.000 1.163 244 I CB 0.333 38.292 38.000 -0.070 0.000 1.461 244 I HN 0.727 nan 8.210 nan 0.000 0.530 245 R N 0.000 120.448 120.500 -0.087 0.000 2.786 245 R HA 0.000 4.346 4.340 0.010 0.000 0.208 245 R CA 0.000 56.064 56.100 -0.059 0.000 0.921 245 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535