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 1mto_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKRIGVLTSG GDSPGMNAAI RSVVRKAIYH GVEVYGVYHG YAGLIAGNIK DATA SEQUENCE KLEVGDVGDI IHRGGTILYT ARCPEFKTEE GQKKGIEQLK KHGIEGLVVI DATA SEQUENCE GGDGSYQGAK KLTEHGFPCV GVPGTIDNDI PGTDFTIGFD TALNTVIDAI DATA SEQUENCE DKIRDTATSH ERTWVIEVMG RHAGDIALYS GLAGGAETIL IPEADYDMND DATA SEQUENCE VIARLKRGHE RGKKHSIIIV AEGVGSGVDF GRQIQEATGF ETRVTVLGHV DATA SEQUENCE QRGGSPTAFD RVLASRLGAR AVELLLEGKG GRCVGIQNNQ LVDHDIAEAL DATA SEQUENCE ANKHTIDQRM YALSKELSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 K N 0.625 120.999 120.400 -0.044 0.000 2.567 2 K HA 0.321 4.641 4.320 -0.000 0.000 0.218 2 K C 0.328 176.906 176.600 -0.036 0.000 1.440 2 K CA -0.029 56.243 56.287 -0.026 0.000 0.995 2 K CB 2.136 34.621 32.500 -0.025 0.000 1.186 2 K HN 0.560 nan 8.250 nan 0.000 0.593 3 R N 2.207 122.663 120.500 -0.074 0.000 3.039 3 R HA 0.139 4.479 4.340 -0.000 0.000 0.264 3 R C -0.988 175.223 176.300 -0.148 0.000 1.708 3 R CA -0.313 55.712 56.100 -0.126 0.000 1.134 3 R CB 0.569 30.742 30.300 -0.212 0.000 1.386 3 R HN 0.055 nan 8.270 nan 0.000 0.477 4 I N -0.164 120.352 120.570 -0.090 0.000 3.223 4 I HA 0.829 4.999 4.170 -0.000 0.000 0.317 4 I C -0.030 176.051 176.117 -0.060 0.000 1.050 4 I CA -0.512 60.746 61.300 -0.070 0.000 1.069 4 I CB 1.184 39.157 38.000 -0.044 0.000 1.406 4 I HN 0.516 nan 8.210 nan 0.000 0.596 5 G N 0.488 109.269 108.800 -0.032 0.000 2.569 5 G HA2 0.614 4.573 3.960 -0.000 0.000 0.300 5 G HA3 0.614 4.573 3.960 -0.000 0.000 0.300 5 G C -1.586 173.293 174.900 -0.034 0.000 1.269 5 G CA -0.661 44.429 45.100 -0.016 0.000 0.959 5 G HN 0.869 nan 8.290 nan 0.000 0.478 6 V N 2.001 121.878 119.914 -0.061 0.000 2.610 6 V HA 0.694 4.814 4.120 -0.000 0.000 0.298 6 V C -1.269 174.728 176.094 -0.162 0.000 1.067 6 V CA -0.740 61.500 62.300 -0.099 0.000 0.894 6 V CB 1.304 33.074 31.823 -0.088 0.000 1.015 6 V HN 1.019 nan 8.190 nan 0.000 0.432 7 L N 4.298 125.411 121.223 -0.183 0.000 2.327 7 L HA 0.945 5.285 4.340 -0.000 0.000 0.258 7 L C -0.505 176.221 176.870 -0.240 0.000 1.024 7 L CA -0.429 54.266 54.840 -0.242 0.000 0.825 7 L CB 1.406 43.298 42.059 -0.278 0.000 1.386 7 L HN 0.778 nan 8.230 nan 0.000 0.417 8 T N -1.155 113.260 114.554 -0.233 0.000 2.840 8 T HA 0.648 4.998 4.350 -0.000 0.000 0.287 8 T C -0.232 174.352 174.700 -0.193 0.000 0.991 8 T CA -0.398 61.590 62.100 -0.187 0.000 0.964 8 T CB 1.155 69.945 68.868 -0.129 0.000 0.954 8 T HN 1.031 nan 8.240 nan 0.000 0.438 9 S N 2.473 118.050 115.700 -0.205 0.000 2.532 9 S HA 0.918 5.387 4.470 -0.000 0.000 0.299 9 S C 0.329 174.907 174.600 -0.038 0.000 1.105 9 S CA 0.351 58.453 58.200 -0.163 0.000 1.018 9 S CB 0.890 63.885 63.200 -0.342 0.000 1.021 9 S HN 2.259 nan 8.310 nan 0.000 0.483 10 G N 1.939 110.745 108.800 0.009 0.000 2.373 10 G HA2 0.319 4.279 3.960 -0.000 0.000 0.634 10 G HA3 0.319 4.279 3.960 -0.000 0.000 0.634 10 G C 0.025 174.948 174.900 0.039 0.000 1.267 10 G CA -0.413 44.712 45.100 0.041 0.000 1.008 10 G HN 1.507 nan 8.290 nan 0.000 0.497 11 G N 0.590 109.417 108.800 0.045 0.000 2.361 11 G HA2 0.524 4.484 3.960 -0.000 0.000 0.260 11 G HA3 0.524 4.484 3.960 -0.000 0.000 0.260 11 G C 0.434 175.356 174.900 0.037 0.000 1.261 11 G CA 0.818 45.949 45.100 0.052 0.000 0.897 11 G HN 1.075 nan 8.290 nan 0.000 0.499 12 D N 0.613 121.034 120.400 0.036 0.000 2.364 12 D HA 0.208 4.848 4.640 -0.000 0.000 0.236 12 D C 0.015 176.326 176.300 0.018 0.000 1.221 12 D CA 0.311 54.320 54.000 0.015 0.000 0.891 12 D CB 0.908 41.714 40.800 0.009 0.000 1.190 12 D HN 0.460 nan 8.370 nan 0.000 0.449 13 S N -0.944 114.757 115.700 0.001 0.000 2.603 13 S HA 0.409 4.879 4.470 -0.000 0.000 0.274 13 S C -3.100 171.492 174.600 -0.014 0.000 1.168 13 S CA -1.453 56.749 58.200 0.004 0.000 0.963 13 S CB 1.688 64.894 63.200 0.010 0.000 1.078 13 S HN 0.215 nan 8.310 nan 0.000 0.477 14 P HA 0.220 nan 4.420 nan 0.000 0.247 14 P C 1.099 178.374 177.300 -0.040 0.000 1.141 14 P CA 1.541 64.625 63.100 -0.028 0.000 0.858 14 P CB -0.296 31.392 31.700 -0.020 0.000 0.804 15 G N 2.682 111.450 108.800 -0.053 0.000 3.505 15 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.210 15 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.210 15 G C 1.102 175.962 174.900 -0.066 0.000 1.047 15 G CA 0.098 45.160 45.100 -0.064 0.000 0.884 15 G HN 0.368 nan 8.290 nan 0.000 0.434 16 M N 0.929 120.493 119.600 -0.060 0.000 2.252 16 M HA -0.150 4.330 4.480 -0.000 0.000 0.257 16 M C 2.020 178.274 176.300 -0.077 0.000 1.077 16 M CA 2.037 57.298 55.300 -0.064 0.000 1.066 16 M CB -0.567 31.995 32.600 -0.063 0.000 1.380 16 M HN 0.455 nan 8.290 nan 0.000 0.412 17 N N 0.207 118.857 118.700 -0.084 0.000 2.132 17 N HA -0.030 4.710 4.740 -0.000 0.000 0.187 17 N C 1.840 177.305 175.510 -0.076 0.000 1.038 17 N CA 0.908 53.904 53.050 -0.091 0.000 0.846 17 N CB -0.144 38.276 38.487 -0.111 0.000 1.012 17 N HN 0.297 nan 8.380 nan 0.000 0.429 18 A N 1.216 123.994 122.820 -0.070 0.000 2.009 18 A HA -0.249 4.070 4.320 -0.000 0.000 0.222 18 A C 2.195 179.746 177.584 -0.055 0.000 1.175 18 A CA 2.153 54.157 52.037 -0.056 0.000 0.651 18 A CB -0.867 18.099 19.000 -0.058 0.000 0.815 18 A HN 0.436 nan 8.150 nan 0.000 0.459 19 A N -0.399 122.384 122.820 -0.062 0.000 1.855 19 A HA 0.063 4.383 4.320 -0.000 0.000 0.213 19 A C 2.106 179.655 177.584 -0.058 0.000 1.195 19 A CA 1.215 53.217 52.037 -0.060 0.000 0.610 19 A CB -0.557 18.406 19.000 -0.061 0.000 0.837 19 A HN 0.462 nan 8.150 nan 0.000 0.444 20 I N -0.398 120.132 120.570 -0.067 0.000 2.194 20 I HA -0.324 3.845 4.170 -0.000 0.000 0.246 20 I C 2.723 178.810 176.117 -0.050 0.000 1.093 20 I CA 1.932 63.191 61.300 -0.068 0.000 1.355 20 I CB -0.354 37.595 38.000 -0.085 0.000 1.046 20 I HN 0.447 nan 8.210 nan 0.000 0.413 21 R N 0.664 121.136 120.500 -0.047 0.000 2.097 21 R HA -0.241 4.099 4.340 -0.000 0.000 0.236 21 R C 2.510 178.797 176.300 -0.022 0.000 1.135 21 R CA 2.323 58.405 56.100 -0.031 0.000 0.934 21 R CB -0.485 29.798 30.300 -0.030 0.000 0.846 21 R HN 0.212 nan 8.270 nan 0.000 0.431 22 S N -0.422 115.259 115.700 -0.031 0.000 2.359 22 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 22 S C 1.955 176.538 174.600 -0.029 0.000 1.035 22 S CA 1.507 59.688 58.200 -0.031 0.000 1.018 22 S CB -0.296 62.879 63.200 -0.042 0.000 0.876 22 S HN 0.285 nan 8.310 nan 0.000 0.448 23 V N 1.392 121.285 119.914 -0.035 0.000 2.214 23 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 23 V C 2.478 178.566 176.094 -0.011 0.000 1.047 23 V CA 2.117 64.397 62.300 -0.033 0.000 0.998 23 V CB -0.929 30.868 31.823 -0.043 0.000 0.633 23 V HN 0.438 nan 8.190 nan 0.000 0.446 24 V N -0.056 119.855 119.914 -0.005 0.000 2.215 24 V HA -0.328 3.792 4.120 -0.000 0.000 0.249 24 V C 2.678 178.797 176.094 0.043 0.000 1.054 24 V CA 2.343 64.655 62.300 0.019 0.000 1.012 24 V CB -0.893 30.939 31.823 0.014 0.000 0.639 24 V HN 0.449 nan 8.190 nan 0.000 0.448 25 R N -0.046 120.477 120.500 0.037 0.000 2.136 25 R HA -0.273 4.067 4.340 -0.000 0.000 0.242 25 R C 2.274 178.635 176.300 0.102 0.000 1.131 25 R CA 2.365 58.502 56.100 0.062 0.000 0.937 25 R CB -0.875 29.448 30.300 0.038 0.000 0.863 25 R HN 0.487 nan 8.270 nan 0.000 0.435 26 K N 0.385 120.822 120.400 0.061 0.000 2.001 26 K HA -0.118 4.202 4.320 -0.000 0.000 0.214 26 K C 1.961 178.674 176.600 0.188 0.000 1.050 26 K CA 2.034 58.370 56.287 0.082 0.000 0.934 26 K CB -0.689 31.801 32.500 -0.016 0.000 0.718 26 K HN 0.185 nan 8.250 nan 0.000 0.443 27 A N 1.099 123.975 122.820 0.094 0.000 1.884 27 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 27 A C 2.082 179.772 177.584 0.177 0.000 1.197 27 A CA 2.152 54.248 52.037 0.098 0.000 0.637 27 A CB -0.871 18.158 19.000 0.048 0.000 0.827 27 A HN 0.381 nan 8.150 nan 0.000 0.450 28 I N -1.563 119.099 120.570 0.153 0.000 2.264 28 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 28 I C 2.350 178.566 176.117 0.166 0.000 1.111 28 I CA 1.498 62.879 61.300 0.135 0.000 1.382 28 I CB -1.872 36.191 38.000 0.103 0.000 1.060 28 I HN 0.564 nan 8.210 nan 0.000 0.418 29 Y N 1.818 122.181 120.300 0.103 0.000 2.315 29 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 29 Y C 2.103 177.990 175.900 -0.021 0.000 1.154 29 Y CA 1.891 60.026 58.100 0.059 0.000 1.229 29 Y CB -0.381 38.141 38.460 0.104 0.000 0.980 29 Y HN 0.297 nan 8.280 nan 0.000 0.540 30 H N -0.772 118.387 119.070 0.148 0.000 2.520 30 H HA 0.318 4.874 4.556 -0.000 0.000 0.284 30 H C 1.371 176.709 175.328 0.017 0.000 1.037 30 H CA 0.131 56.223 56.048 0.073 0.000 1.168 30 H CB 0.142 29.971 29.762 0.110 0.000 1.497 30 H HN 0.281 nan 8.280 nan 0.000 0.547 31 G N 0.786 109.640 108.800 0.089 0.000 2.246 31 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.273 31 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.273 31 G C -0.370 174.569 174.900 0.065 0.000 1.055 31 G CA 0.429 45.560 45.100 0.051 0.000 0.851 31 G HN 0.262 nan 8.290 nan 0.000 0.500 32 V N 0.576 120.540 119.914 0.085 0.000 2.304 32 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 32 V C 0.667 176.802 176.094 0.068 0.000 1.018 32 V CA -1.035 61.300 62.300 0.059 0.000 0.814 32 V CB 1.352 33.203 31.823 0.046 0.000 1.021 32 V HN 0.474 nan 8.190 nan 0.000 0.440 33 E N 2.920 123.166 120.200 0.077 0.000 2.558 33 E HA 0.110 4.460 4.350 -0.000 0.000 0.255 33 E C -0.621 176.076 176.600 0.162 0.000 0.968 33 E CA 0.129 56.619 56.400 0.149 0.000 0.939 33 E CB 0.961 30.794 29.700 0.221 0.000 0.921 33 E HN 0.469 nan 8.360 nan 0.000 0.477 34 V N 5.178 125.223 119.914 0.219 0.000 2.417 34 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 34 V C -0.526 175.800 176.094 0.386 0.000 1.024 34 V CA -0.648 61.776 62.300 0.207 0.000 0.861 34 V CB 0.420 32.301 31.823 0.097 0.000 0.985 34 V HN 0.551 nan 8.190 nan 0.000 0.436 35 Y N 1.748 122.037 120.300 -0.019 0.000 2.457 35 Y HA 0.737 5.287 4.550 -0.000 0.000 0.333 35 Y C 0.836 176.677 175.900 -0.097 0.000 1.119 35 Y CA -1.082 56.999 58.100 -0.032 0.000 1.143 35 Y CB 2.425 40.876 38.460 -0.016 0.000 1.230 35 Y HN 0.693 nan 8.280 nan 0.000 0.469 36 G N 1.067 109.855 108.800 -0.021 0.000 2.470 36 G HA2 0.511 4.471 3.960 -0.000 0.000 0.320 36 G HA3 0.511 4.471 3.960 -0.000 0.000 0.320 36 G C -1.551 173.125 174.900 -0.373 0.000 1.245 36 G CA -0.516 44.434 45.100 -0.250 0.000 0.935 36 G HN 0.404 nan 8.290 nan 0.000 0.476 37 V N 2.856 122.571 119.914 -0.331 0.000 2.383 37 V HA 0.257 4.376 4.120 -0.000 0.000 0.275 37 V C -0.637 175.244 176.094 -0.355 0.000 1.036 37 V CA -0.773 61.377 62.300 -0.249 0.000 0.889 37 V CB 0.299 32.034 31.823 -0.147 0.000 0.985 37 V HN 0.595 nan 8.190 nan 0.000 0.459 38 Y N 4.039 124.326 120.300 -0.022 0.000 2.319 38 Y HA 0.390 4.940 4.550 -0.000 0.000 0.328 38 Y C 1.163 177.055 175.900 -0.014 0.000 1.133 38 Y CA -0.066 57.990 58.100 -0.074 0.000 1.265 38 Y CB 0.316 38.743 38.460 -0.056 0.000 1.218 38 Y HN 0.756 nan 8.280 nan 0.000 0.508 39 H N 0.782 119.955 119.070 0.172 0.000 2.933 39 H HA -0.148 4.408 4.556 -0.000 0.000 0.301 39 H C 1.022 176.337 175.328 -0.021 0.000 1.280 39 H CA 0.381 56.478 56.048 0.081 0.000 1.155 39 H CB -1.418 28.377 29.762 0.056 0.000 1.379 39 H HN 1.080 nan 8.280 nan 0.000 0.419 40 G N -0.707 108.062 108.800 -0.052 0.000 2.668 40 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.266 40 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.266 40 G C 0.763 175.531 174.900 -0.219 0.000 1.328 40 G CA 0.661 45.630 45.100 -0.219 0.000 0.911 40 G HN 0.303 nan 8.290 nan 0.000 0.567 41 Y N 0.191 120.346 120.300 -0.240 0.000 2.173 41 Y HA -0.106 4.444 4.550 0.000 0.000 0.282 41 Y C 3.337 179.081 175.900 -0.260 0.000 1.192 41 Y CA 2.645 60.454 58.100 -0.485 0.000 1.176 41 Y CB -1.259 36.643 38.460 -0.930 0.000 0.969 41 Y HN 0.823 nan 8.280 nan 0.000 0.519 42 A N 0.338 123.182 122.820 0.040 0.000 1.884 42 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 42 A C 2.689 180.305 177.584 0.054 0.000 1.197 42 A CA 2.337 54.411 52.037 0.063 0.000 0.637 42 A CB -1.528 17.514 19.000 0.070 0.000 0.827 42 A HN 0.492 nan 8.150 nan 0.000 0.450 43 G N -1.045 107.801 108.800 0.075 0.000 2.448 43 G HA2 -0.020 3.939 3.960 -0.000 0.000 0.218 43 G HA3 -0.020 3.939 3.960 -0.000 0.000 0.218 43 G C 1.416 176.343 174.900 0.044 0.000 1.135 43 G CA 0.974 46.132 45.100 0.096 0.000 0.784 43 G HN 0.453 nan 8.290 nan 0.000 0.543 44 L N 0.722 121.945 121.223 -0.000 0.000 2.079 44 L HA -0.033 4.306 4.340 -0.000 0.000 0.210 44 L C 2.511 179.396 176.870 0.025 0.000 1.081 44 L CA 1.218 56.050 54.840 -0.013 0.000 0.752 44 L CB -0.226 41.804 42.059 -0.048 0.000 0.896 44 L HN 0.077 nan 8.230 nan 0.000 0.433 45 I N -0.202 120.397 120.570 0.048 0.000 2.110 45 I HA -0.227 3.943 4.170 -0.000 0.000 0.236 45 I C 2.619 178.770 176.117 0.056 0.000 1.068 45 I CA 1.523 62.866 61.300 0.072 0.000 1.333 45 I CB -1.779 36.274 38.000 0.088 0.000 1.054 45 I HN 0.313 nan 8.210 nan 0.000 0.402 46 A N 0.181 123.031 122.820 0.051 0.000 2.084 46 A HA -0.063 4.257 4.320 -0.000 0.000 0.221 46 A C 1.857 179.480 177.584 0.064 0.000 1.161 46 A CA 1.523 53.589 52.037 0.049 0.000 0.653 46 A CB -1.083 17.940 19.000 0.039 0.000 0.802 46 A HN 0.781 nan 8.150 nan 0.000 0.457 47 G N -0.909 107.925 108.800 0.056 0.000 2.212 47 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.255 47 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.255 47 G C 0.003 174.929 174.900 0.044 0.000 1.062 47 G CA 0.298 45.430 45.100 0.053 0.000 0.815 47 G HN 0.699 nan 8.290 nan 0.000 0.497 48 N N 0.210 118.945 118.700 0.058 0.000 3.303 48 N HA 0.414 5.154 4.740 -0.000 0.000 0.304 48 N C 0.241 175.829 175.510 0.130 0.000 1.302 48 N CA -0.327 52.800 53.050 0.128 0.000 1.213 48 N CB -0.053 38.553 38.487 0.199 0.000 1.481 48 N HN 0.436 nan 8.380 nan 0.000 0.546 49 I N 1.383 121.963 120.570 0.016 0.000 2.389 49 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 49 I C -0.391 175.763 176.117 0.061 0.000 0.999 49 I CA -0.730 60.558 61.300 -0.019 0.000 1.129 49 I CB 1.655 39.523 38.000 -0.219 0.000 1.288 49 I HN -0.040 nan 8.210 nan 0.000 0.444 50 K N 4.931 125.391 120.400 0.100 0.000 2.318 50 K HA 0.440 4.760 4.320 -0.000 0.000 0.249 50 K C -0.700 175.788 176.600 -0.185 0.000 0.942 50 K CA -1.098 55.201 56.287 0.019 0.000 0.808 50 K CB 2.975 35.575 32.500 0.167 0.000 1.189 50 K HN 0.445 nan 8.250 nan 0.000 0.428 51 K N 2.592 122.717 120.400 -0.458 0.000 2.382 51 K HA 0.154 4.474 4.320 -0.000 0.000 0.275 51 K C -0.881 175.604 176.600 -0.191 0.000 1.009 51 K CA -0.088 55.822 56.287 -0.628 0.000 0.970 51 K CB 0.445 32.558 32.500 -0.645 0.000 0.934 51 K HN 0.469 nan 8.250 nan 0.000 0.479 52 L N 4.159 125.334 121.223 -0.080 0.000 2.322 52 L HA 0.306 4.646 4.340 -0.000 0.000 0.281 52 L C -0.282 176.595 176.870 0.011 0.000 1.014 52 L CA -0.682 54.153 54.840 -0.009 0.000 0.815 52 L CB 1.654 43.718 42.059 0.009 0.000 1.247 52 L HN 0.717 nan 8.230 nan 0.000 0.421 53 E N 2.067 122.272 120.200 0.009 0.000 2.212 53 E HA 0.096 4.446 4.350 -0.000 0.000 0.270 53 E C 0.613 177.225 176.600 0.021 0.000 0.956 53 E CA -0.451 55.959 56.400 0.017 0.000 0.825 53 E CB 2.392 32.097 29.700 0.009 0.000 1.167 53 E HN 0.352 nan 8.360 nan 0.000 0.400 54 V N 2.745 122.675 119.914 0.027 0.000 2.660 54 V HA -0.196 3.923 4.120 -0.000 0.000 0.257 54 V C 1.576 177.682 176.094 0.020 0.000 1.088 54 V CA 2.801 65.118 62.300 0.028 0.000 1.106 54 V CB -0.526 31.318 31.823 0.035 0.000 0.686 54 V HN 0.809 nan 8.190 nan 0.000 0.481 55 G N -1.039 107.771 108.800 0.016 0.000 2.394 55 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 55 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 55 G C 1.238 176.144 174.900 0.009 0.000 1.165 55 G CA 0.769 45.876 45.100 0.013 0.000 0.784 55 G HN 0.541 nan 8.290 nan 0.000 0.535 56 D N 0.423 120.828 120.400 0.009 0.000 2.133 56 D HA -0.138 4.502 4.640 -0.000 0.000 0.195 56 D C 2.596 178.895 176.300 -0.002 0.000 0.997 56 D CA 1.666 55.670 54.000 0.007 0.000 0.840 56 D CB -0.353 40.455 40.800 0.014 0.000 0.947 56 D HN 0.381 nan 8.370 nan 0.000 0.452 57 V N -2.011 117.902 119.914 -0.001 0.000 3.331 57 V HA 0.491 4.611 4.120 -0.000 0.000 0.332 57 V C 0.711 176.803 176.094 -0.004 0.000 1.341 57 V CA -0.066 62.227 62.300 -0.011 0.000 1.218 57 V CB 0.134 31.951 31.823 -0.011 0.000 1.152 57 V HN -0.015 nan 8.190 nan 0.000 0.445 58 G N 0.761 109.563 108.800 0.004 0.000 2.335 58 G HA2 0.498 4.458 3.960 -0.000 0.000 0.314 58 G HA3 0.498 4.458 3.960 -0.000 0.000 0.314 58 G C -0.122 174.791 174.900 0.021 0.000 1.129 58 G CA 0.296 45.405 45.100 0.015 0.000 0.912 58 G HN 0.743 nan 8.290 nan 0.000 0.443 59 D N 1.084 121.509 120.400 0.042 0.000 2.885 59 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 59 D C 0.692 176.998 176.300 0.011 0.000 1.091 59 D CA 1.141 55.195 54.000 0.090 0.000 0.763 59 D CB -1.108 39.745 40.800 0.088 0.000 1.092 59 D HN 0.651 nan 8.370 nan 0.000 0.439 60 I N -1.826 118.709 120.570 -0.058 0.000 4.453 60 I HA 0.311 4.480 4.170 -0.000 0.000 0.342 60 I C 1.130 177.135 176.117 -0.187 0.000 1.341 60 I CA -0.367 60.816 61.300 -0.195 0.000 1.217 60 I CB -1.030 36.892 38.000 -0.131 0.000 1.545 60 I HN 0.271 nan 8.210 nan 0.000 0.557 61 I N 2.570 123.103 120.570 -0.062 0.000 2.756 61 I HA -0.210 3.960 4.170 -0.000 0.000 0.262 61 I C 1.747 177.865 176.117 0.001 0.000 1.225 61 I CA 1.528 62.820 61.300 -0.014 0.000 1.472 61 I CB -0.007 38.020 38.000 0.045 0.000 1.094 61 I HN 0.581 nan 8.210 nan 0.000 0.454 62 H N -1.707 117.345 119.070 -0.031 0.000 2.512 62 H HA 0.454 5.010 4.556 -0.000 0.000 0.276 62 H C 0.123 175.433 175.328 -0.030 0.000 1.126 62 H CA -0.738 55.292 56.048 -0.029 0.000 1.060 62 H CB -0.084 29.664 29.762 -0.024 0.000 1.646 62 H HN 0.075 nan 8.280 nan 0.000 0.571 63 R N 0.186 120.458 120.500 -0.379 0.000 2.732 63 R HA 0.549 4.889 4.340 -0.000 0.000 0.278 63 R C 0.250 176.464 176.300 -0.143 0.000 0.976 63 R CA -0.680 55.256 56.100 -0.274 0.000 0.963 63 R CB 1.857 31.961 30.300 -0.327 0.000 1.150 63 R HN 0.387 nan 8.270 nan 0.000 0.478 64 G N -0.326 108.415 108.800 -0.097 0.000 2.535 64 G HA2 0.530 4.490 3.960 -0.000 0.000 0.303 64 G HA3 0.530 4.490 3.960 -0.000 0.000 0.303 64 G C -0.050 174.804 174.900 -0.076 0.000 1.237 64 G CA -0.104 44.956 45.100 -0.068 0.000 0.986 64 G HN 0.771 nan 8.290 nan 0.000 0.494 65 G N -1.701 107.065 108.800 -0.057 0.000 2.752 65 G HA2 0.219 4.179 3.960 -0.000 0.000 0.234 65 G HA3 0.219 4.179 3.960 -0.000 0.000 0.234 65 G C 0.138 174.982 174.900 -0.094 0.000 1.367 65 G CA 0.459 45.522 45.100 -0.063 0.000 0.879 65 G HN 1.749 nan 8.290 nan 0.000 0.563 66 T N -0.361 114.123 114.554 -0.117 0.000 2.864 66 T HA 0.509 4.859 4.350 -0.000 0.000 0.299 66 T C 1.786 176.344 174.700 -0.236 0.000 1.011 66 T CA 0.248 62.261 62.100 -0.144 0.000 0.975 66 T CB 0.411 69.211 68.868 -0.113 0.000 0.962 66 T HN 1.638 nan 8.240 nan 0.000 0.448 67 I N 4.324 124.754 120.570 -0.234 0.000 2.623 67 I HA 0.003 4.172 4.170 -0.000 0.000 0.261 67 I C 1.654 177.605 176.117 -0.277 0.000 1.204 67 I CA 1.291 62.407 61.300 -0.307 0.000 1.444 67 I CB -0.871 37.028 38.000 -0.168 0.000 1.094 67 I HN 0.601 nan 8.210 nan 0.000 0.451 68 L N -0.880 120.246 121.223 -0.162 0.000 2.599 68 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 68 L C -0.060 176.850 176.870 0.068 0.000 1.141 68 L CA -0.157 54.635 54.840 -0.080 0.000 0.877 68 L CB -0.658 41.228 42.059 -0.287 0.000 1.009 68 L HN 0.172 nan 8.230 nan 0.000 0.447 69 Y N -1.090 119.173 120.300 -0.061 0.000 2.507 69 Y HA -0.303 4.247 4.550 -0.000 0.000 0.022 69 Y C 0.471 176.291 175.900 -0.133 0.000 1.702 69 Y CA 0.820 58.833 58.100 -0.146 0.000 1.419 69 Y CB -0.749 37.440 38.460 -0.451 0.000 2.064 69 Y HN 0.079 nan 8.280 nan 0.000 0.254 70 T N 0.281 114.928 114.554 0.154 0.000 2.865 70 T HA 0.964 5.314 4.350 -0.000 0.000 0.294 70 T C -1.198 173.606 174.700 0.174 0.000 1.119 70 T CA 0.073 62.233 62.100 0.101 0.000 1.007 70 T CB 1.660 70.556 68.868 0.047 0.000 1.225 70 T HN 1.653 nan 8.240 nan 0.000 0.515 71 A N 2.269 125.161 122.820 0.121 0.000 2.581 71 A HA 0.704 5.024 4.320 -0.000 0.000 0.294 71 A C -1.223 176.412 177.584 0.085 0.000 1.035 71 A CA -0.854 51.252 52.037 0.115 0.000 0.684 71 A CB 1.138 20.223 19.000 0.142 0.000 1.282 71 A HN 0.678 nan 8.150 nan 0.000 0.417 72 R N -0.664 119.883 120.500 0.078 0.000 2.543 72 R HA 0.685 5.025 4.340 -0.000 0.000 0.268 72 R C -0.677 175.676 176.300 0.087 0.000 1.067 72 R CA -0.327 55.825 56.100 0.086 0.000 1.142 72 R CB 1.132 31.477 30.300 0.075 0.000 1.110 72 R HN 1.140 nan 8.270 nan 0.000 0.549 73 C N 2.905 122.271 119.300 0.111 0.000 3.101 73 C HA 0.219 4.679 4.460 -0.000 0.000 0.401 73 C C -1.793 173.279 174.990 0.137 0.000 1.075 73 C CA -1.000 58.086 59.018 0.113 0.000 1.281 73 C CB 0.937 28.749 27.740 0.121 0.000 1.667 73 C HN 0.625 nan 8.230 nan 0.000 0.517 74 P HA -0.073 nan 4.420 nan 0.000 0.218 74 P C 1.473 178.833 177.300 0.099 0.000 1.149 74 P CA 1.211 64.367 63.100 0.093 0.000 0.817 74 P CB 0.257 31.995 31.700 0.063 0.000 0.785 75 E N -0.415 119.846 120.200 0.102 0.000 2.119 75 E HA -0.257 4.093 4.350 -0.000 0.000 0.221 75 E C 1.719 178.389 176.600 0.117 0.000 1.062 75 E CA 1.366 57.825 56.400 0.100 0.000 0.894 75 E CB -1.418 28.352 29.700 0.116 0.000 0.785 75 E HN 0.288 nan 8.360 nan 0.000 0.472 76 F N 1.493 121.439 119.950 -0.008 0.000 2.549 76 F HA -0.157 4.370 4.527 0.000 0.000 0.295 76 F C 2.193 177.944 175.800 -0.081 0.000 1.124 76 F CA 1.099 59.058 58.000 -0.068 0.000 1.482 76 F CB -0.006 38.927 39.000 -0.113 0.000 1.108 76 F HN -0.059 nan 8.300 nan 0.000 0.602 77 K N -0.543 119.845 120.400 -0.019 0.000 2.323 77 K HA 0.021 4.341 4.320 -0.000 0.000 0.197 77 K C 0.451 176.991 176.600 -0.101 0.000 1.043 77 K CA 0.771 57.018 56.287 -0.067 0.000 0.997 77 K CB 0.123 32.628 32.500 0.010 0.000 0.807 77 K HN 0.229 nan 8.250 nan 0.000 0.497 78 T N -1.406 113.100 114.554 -0.079 0.000 2.744 78 T HA 0.224 4.574 4.350 -0.000 0.000 0.291 78 T C 0.492 175.130 174.700 -0.104 0.000 0.957 78 T CA -0.624 61.435 62.100 -0.069 0.000 1.002 78 T CB 1.531 70.380 68.868 -0.031 0.000 0.919 78 T HN 0.080 nan 8.240 nan 0.000 0.468 79 E N 1.339 121.480 120.200 -0.097 0.000 2.339 79 E HA -0.213 4.137 4.350 -0.000 0.000 0.201 79 E C 1.656 178.200 176.600 -0.093 0.000 1.015 79 E CA 1.133 57.478 56.400 -0.091 0.000 0.841 79 E CB 0.122 29.808 29.700 -0.024 0.000 0.754 79 E HN 0.698 nan 8.360 nan 0.000 0.508 80 E N -0.398 119.763 120.200 -0.065 0.000 2.110 80 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 80 E C 2.192 178.761 176.600 -0.051 0.000 0.988 80 E CA 1.238 57.609 56.400 -0.049 0.000 0.804 80 E CB -0.520 29.164 29.700 -0.027 0.000 0.745 80 E HN 0.394 nan 8.360 nan 0.000 0.458 81 G N 1.211 109.983 108.800 -0.045 0.000 2.395 81 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.214 81 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.214 81 G C 1.547 176.431 174.900 -0.027 0.000 1.177 81 G CA 0.315 45.416 45.100 0.002 0.000 0.794 81 G HN 0.216 nan 8.290 nan 0.000 0.532 82 Q N 0.019 119.707 119.800 -0.187 0.000 2.152 82 Q HA -0.179 4.161 4.340 -0.000 0.000 0.206 82 Q C 2.399 178.224 176.000 -0.291 0.000 0.985 82 Q CA 1.621 57.227 55.803 -0.328 0.000 0.863 82 Q CB -0.129 28.358 28.738 -0.420 0.000 0.904 82 Q HN 0.401 nan 8.270 nan 0.000 0.422 83 K N 1.470 121.718 120.400 -0.254 0.000 2.057 83 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 83 K C 1.552 178.064 176.600 -0.147 0.000 1.049 83 K CA 1.427 57.568 56.287 -0.243 0.000 0.931 83 K CB 0.098 32.506 32.500 -0.154 0.000 0.714 83 K HN 0.011 nan 8.250 nan 0.000 0.440 84 K N -0.764 119.592 120.400 -0.073 0.000 2.365 84 K HA 0.014 4.334 4.320 -0.000 0.000 0.199 84 K C 1.957 178.557 176.600 0.001 0.000 1.045 84 K CA 0.931 57.206 56.287 -0.021 0.000 0.962 84 K CB 0.012 32.520 32.500 0.013 0.000 0.759 84 K HN 0.359 nan 8.250 nan 0.000 0.469 85 G N 1.382 110.188 108.800 0.010 0.000 2.395 85 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.214 85 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.214 85 G C 1.348 176.213 174.900 -0.058 0.000 1.177 85 G CA 0.218 45.358 45.100 0.066 0.000 0.794 85 G HN 0.045 nan 8.290 nan 0.000 0.532 86 I N 1.201 121.645 120.570 -0.210 0.000 2.454 86 I HA -0.045 4.125 4.170 -0.000 0.000 0.254 86 I C 2.390 178.369 176.117 -0.229 0.000 1.156 86 I CA 0.964 62.011 61.300 -0.420 0.000 1.433 86 I CB -0.249 37.385 38.000 -0.611 0.000 1.082 86 I HN 0.223 nan 8.210 nan 0.000 0.432 87 E N 0.689 120.819 120.200 -0.116 0.000 2.012 87 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 87 E C 2.117 178.744 176.600 0.046 0.000 1.007 87 E CA 1.568 57.951 56.400 -0.027 0.000 0.816 87 E CB -0.191 29.501 29.700 -0.013 0.000 0.762 87 E HN 0.340 nan 8.360 nan 0.000 0.451 88 Q N 0.002 119.842 119.800 0.065 0.000 2.226 88 Q HA -0.106 4.233 4.340 -0.000 0.000 0.204 88 Q C 2.440 178.541 176.000 0.168 0.000 0.975 88 Q CA 0.922 56.816 55.803 0.152 0.000 0.866 88 Q CB -0.277 28.510 28.738 0.082 0.000 0.915 88 Q HN 0.404 nan 8.270 nan 0.000 0.440 89 L N 0.654 121.923 121.223 0.076 0.000 2.005 89 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 89 L C 2.327 179.327 176.870 0.218 0.000 1.072 89 L CA 1.776 56.685 54.840 0.115 0.000 0.744 89 L CB -0.316 41.756 42.059 0.022 0.000 0.895 89 L HN 0.277 nan 8.230 nan 0.000 0.433 90 K N -0.324 120.201 120.400 0.208 0.000 2.361 90 K HA -0.106 4.214 4.320 -0.000 0.000 0.196 90 K C 1.974 178.665 176.600 0.153 0.000 1.039 90 K CA 0.502 56.920 56.287 0.219 0.000 1.001 90 K CB -0.067 32.578 32.500 0.241 0.000 0.795 90 K HN 0.082 nan 8.250 nan 0.000 0.495 91 K N 0.883 121.382 120.400 0.165 0.000 2.097 91 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 91 K C 0.786 177.415 176.600 0.048 0.000 1.049 91 K CA 1.534 57.885 56.287 0.106 0.000 0.933 91 K CB -0.018 32.560 32.500 0.131 0.000 0.717 91 K HN 0.358 nan 8.250 nan 0.000 0.442 92 H N -1.677 117.442 119.070 0.082 0.000 2.586 92 H HA 0.244 4.799 4.556 -0.000 0.000 0.273 92 H C 0.581 175.931 175.328 0.037 0.000 0.997 92 H CA 0.538 56.651 56.048 0.108 0.000 1.177 92 H CB 1.197 31.068 29.762 0.181 0.000 1.471 92 H HN 0.444 nan 8.280 nan 0.000 0.538 93 G N 1.057 109.928 108.800 0.119 0.000 2.182 93 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 93 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 93 G C -0.334 174.531 174.900 -0.058 0.000 1.042 93 G CA -0.143 44.974 45.100 0.028 0.000 0.775 93 G HN 0.184 nan 8.290 nan 0.000 0.501 94 I N 0.727 121.289 120.570 -0.013 0.000 2.312 94 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 94 I C 1.200 177.328 176.117 0.018 0.000 1.031 94 I CA -0.248 61.013 61.300 -0.064 0.000 1.293 94 I CB 0.889 38.875 38.000 -0.022 0.000 1.403 94 I HN 0.344 nan 8.210 nan 0.000 0.484 95 E N 4.066 124.209 120.200 -0.094 0.000 2.057 95 E HA 0.114 4.464 4.350 -0.000 0.000 0.190 95 E C 1.111 177.590 176.600 -0.202 0.000 0.969 95 E CA 0.419 56.692 56.400 -0.212 0.000 0.812 95 E CB 0.188 29.777 29.700 -0.186 0.000 0.777 95 E HN 0.760 nan 8.360 nan 0.000 0.455 96 G N 0.194 108.941 108.800 -0.088 0.000 2.644 96 G HA2 0.587 4.547 3.960 -0.000 0.000 0.307 96 G HA3 0.587 4.547 3.960 -0.000 0.000 0.307 96 G C -1.561 173.353 174.900 0.023 0.000 1.250 96 G CA -0.441 44.640 45.100 -0.033 0.000 0.996 96 G HN -0.004 nan 8.290 nan 0.000 0.489 97 L N -0.514 120.732 121.223 0.039 0.000 2.424 97 L HA 0.745 5.085 4.340 -0.000 0.000 0.258 97 L C -1.104 175.766 176.870 0.001 0.000 0.995 97 L CA -0.771 54.091 54.840 0.036 0.000 0.821 97 L CB 2.538 44.655 42.059 0.097 0.000 1.383 97 L HN 0.374 nan 8.230 nan 0.000 0.410 98 V N 4.038 123.936 119.914 -0.027 0.000 2.409 98 V HA 0.485 4.605 4.120 -0.000 0.000 0.290 98 V C -0.688 175.360 176.094 -0.078 0.000 1.017 98 V CA -0.745 61.523 62.300 -0.054 0.000 0.841 98 V CB 1.752 33.538 31.823 -0.061 0.000 1.003 98 V HN 0.466 nan 8.190 nan 0.000 0.426 99 V N 6.646 126.508 119.914 -0.087 0.000 2.364 99 V HA 0.478 4.598 4.120 -0.000 0.000 0.272 99 V C 0.009 176.040 176.094 -0.105 0.000 1.036 99 V CA -0.208 62.021 62.300 -0.118 0.000 0.880 99 V CB 1.311 33.091 31.823 -0.072 0.000 0.991 99 V HN 0.667 nan 8.190 nan 0.000 0.460 100 I N 4.466 124.973 120.570 -0.106 0.000 2.404 100 I HA 0.894 5.064 4.170 -0.000 0.000 0.293 100 I C 0.695 176.787 176.117 -0.042 0.000 0.992 100 I CA -0.088 61.176 61.300 -0.059 0.000 1.149 100 I CB 1.670 39.625 38.000 -0.074 0.000 1.315 100 I HN 0.828 nan 8.210 nan 0.000 0.446 101 G N 3.430 112.245 108.800 0.025 0.000 2.362 101 G HA2 0.290 4.250 3.960 -0.000 0.000 0.288 101 G HA3 0.290 4.250 3.960 -0.000 0.000 0.288 101 G C -0.474 174.485 174.900 0.098 0.000 1.305 101 G CA -0.406 44.716 45.100 0.036 0.000 0.910 101 G HN 0.871 nan 8.290 nan 0.000 0.518 102 G N -0.993 107.852 108.800 0.075 0.000 2.647 102 G HA2 0.418 4.378 3.960 -0.000 0.000 0.271 102 G HA3 0.418 4.378 3.960 -0.000 0.000 0.271 102 G C 0.884 175.848 174.900 0.107 0.000 1.300 102 G CA 0.976 46.112 45.100 0.061 0.000 0.997 102 G HN 1.244 nan 8.290 nan 0.000 0.533 103 D N -1.983 118.413 120.400 -0.007 0.000 2.312 103 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 103 D C 2.091 178.460 176.300 0.115 0.000 0.964 103 D CA 0.955 54.911 54.000 -0.072 0.000 0.877 103 D CB -0.284 40.395 40.800 -0.202 0.000 0.924 103 D HN 0.455 nan 8.370 nan 0.000 0.515 104 G N 0.403 109.276 108.800 0.122 0.000 2.479 104 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 104 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 104 G C 1.690 176.742 174.900 0.254 0.000 1.115 104 G CA 1.164 46.358 45.100 0.158 0.000 0.757 104 G HN 0.470 nan 8.290 nan 0.000 0.560 105 S N -0.918 114.968 115.700 0.311 0.000 2.421 105 S HA 0.019 4.488 4.470 -0.000 0.000 0.224 105 S C 2.030 176.910 174.600 0.467 0.000 1.035 105 S CA 0.408 58.882 58.200 0.457 0.000 0.953 105 S CB -0.535 62.826 63.200 0.269 0.000 0.810 105 S HN 0.254 nan 8.310 nan 0.000 0.497 106 Y N 2.894 123.301 120.300 0.179 0.000 2.132 106 Y HA -0.233 4.317 4.550 -0.000 0.000 0.280 106 Y C 2.842 178.823 175.900 0.134 0.000 1.193 106 Y CA 1.862 60.046 58.100 0.140 0.000 1.157 106 Y CB -0.873 37.640 38.460 0.087 0.000 0.966 106 Y HN 0.412 nan 8.280 nan 0.000 0.511 107 Q N -1.263 118.708 119.800 0.285 0.000 2.077 107 Q HA -0.205 4.134 4.340 -0.000 0.000 0.206 107 Q C 2.601 178.667 176.000 0.110 0.000 0.989 107 Q CA 1.514 57.412 55.803 0.158 0.000 0.853 107 Q CB -0.784 28.025 28.738 0.118 0.000 0.907 107 Q HN 0.592 nan 8.270 nan 0.000 0.418 108 G N 0.080 108.971 108.800 0.152 0.000 2.509 108 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.218 108 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.218 108 G C 1.363 176.371 174.900 0.179 0.000 1.124 108 G CA 0.717 45.861 45.100 0.073 0.000 0.776 108 G HN 0.397 nan 8.290 nan 0.000 0.547 109 A N 0.558 123.516 122.820 0.230 0.000 1.898 109 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 109 A C 2.159 179.796 177.584 0.089 0.000 1.183 109 A CA 1.835 53.972 52.037 0.166 0.000 0.622 109 A CB -0.297 18.719 19.000 0.028 0.000 0.824 109 A HN 0.344 nan 8.150 nan 0.000 0.444 110 K N -0.171 120.269 120.400 0.067 0.000 1.985 110 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 110 K C 1.924 178.525 176.600 0.001 0.000 1.047 110 K CA 1.462 57.770 56.287 0.035 0.000 0.932 110 K CB -0.158 32.367 32.500 0.041 0.000 0.716 110 K HN 0.144 nan 8.250 nan 0.000 0.439 111 K N 1.101 121.480 120.400 -0.036 0.000 2.052 111 K HA -0.213 4.107 4.320 -0.000 0.000 0.215 111 K C 2.212 178.764 176.600 -0.080 0.000 1.053 111 K CA 1.571 57.783 56.287 -0.125 0.000 0.934 111 K CB -0.895 31.492 32.500 -0.189 0.000 0.717 111 K HN 0.273 nan 8.250 nan 0.000 0.450 112 L N 1.011 122.269 121.223 0.059 0.000 2.081 112 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 112 L C 2.350 179.320 176.870 0.168 0.000 1.080 112 L CA 1.540 56.483 54.840 0.171 0.000 0.754 112 L CB -0.736 41.461 42.059 0.229 0.000 0.893 112 L HN 0.242 nan 8.230 nan 0.000 0.433 113 T N -1.249 113.365 114.554 0.100 0.000 2.915 113 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 113 T C 1.682 176.412 174.700 0.050 0.000 1.071 113 T CA 1.106 63.259 62.100 0.088 0.000 1.132 113 T CB -0.073 68.823 68.868 0.047 0.000 0.878 113 T HN 0.399 nan 8.240 nan 0.000 0.479 114 E N 0.166 120.347 120.200 -0.031 0.000 2.112 114 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 114 E C 1.726 178.268 176.600 -0.096 0.000 0.979 114 E CA 0.578 56.915 56.400 -0.105 0.000 0.814 114 E CB -0.000 29.570 29.700 -0.215 0.000 0.762 114 E HN 0.486 nan 8.360 nan 0.000 0.460 115 H N -0.492 118.596 119.070 0.029 0.000 2.562 115 H HA 0.080 4.636 4.556 -0.001 0.000 0.272 115 H C 1.008 176.425 175.328 0.149 0.000 1.019 115 H CA 1.045 57.111 56.048 0.030 0.000 1.160 115 H CB 0.176 29.904 29.762 -0.058 0.000 1.334 115 H HN 0.330 nan 8.280 nan 0.000 0.611 116 G N 0.396 109.347 108.800 0.252 0.000 2.149 116 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.235 116 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.235 116 G C -0.480 174.645 174.900 0.375 0.000 1.018 116 G CA -0.314 44.940 45.100 0.256 0.000 0.728 116 G HN 0.200 nan 8.290 nan 0.000 0.508 117 F N 0.170 120.155 119.950 0.059 0.000 2.518 117 F HA 0.548 5.075 4.527 -0.000 0.000 0.323 117 F C -1.910 173.912 175.800 0.037 0.000 1.129 117 F CA -2.644 55.386 58.000 0.050 0.000 0.920 117 F CB 2.195 41.239 39.000 0.072 0.000 1.160 117 F HN -0.155 nan 8.300 nan 0.000 0.440 118 P HA 0.049 nan 4.420 nan 0.000 0.269 118 P C -0.928 176.422 177.300 0.084 0.000 1.205 118 P CA 0.181 63.304 63.100 0.039 0.000 0.780 118 P CB 0.421 32.103 31.700 -0.029 0.000 0.858 119 C N 1.729 121.055 119.300 0.043 0.000 3.101 119 C HA 0.172 4.632 4.460 -0.000 0.000 0.401 119 C C -0.676 174.301 174.990 -0.021 0.000 1.075 119 C CA -0.401 58.638 59.018 0.036 0.000 1.281 119 C CB -0.056 27.732 27.740 0.081 0.000 1.667 119 C HN 0.256 nan 8.230 nan 0.000 0.517 120 V N 3.291 123.176 119.914 -0.049 0.000 2.547 120 V HA 0.897 5.017 4.120 -0.000 0.000 0.299 120 V C 0.771 176.774 176.094 -0.151 0.000 1.040 120 V CA -0.009 62.236 62.300 -0.091 0.000 0.913 120 V CB 2.062 33.842 31.823 -0.072 0.000 0.992 120 V HN 0.967 nan 8.190 nan 0.000 0.449 121 G N 2.162 110.805 108.800 -0.261 0.000 2.416 121 G HA2 0.613 4.573 3.960 -0.000 0.000 0.329 121 G HA3 0.613 4.573 3.960 -0.000 0.000 0.329 121 G C -1.282 173.506 174.900 -0.186 0.000 1.173 121 G CA -0.481 44.384 45.100 -0.391 0.000 0.929 121 G HN 0.532 nan 8.290 nan 0.000 0.475 122 V N 3.698 123.569 119.914 -0.071 0.000 2.384 122 V HA 0.393 4.512 4.120 -0.000 0.000 0.287 122 V C -1.943 174.226 176.094 0.126 0.000 1.020 122 V CA -1.649 60.665 62.300 0.023 0.000 0.850 122 V CB 2.186 33.999 31.823 -0.016 0.000 0.987 122 V HN 0.691 nan 8.190 nan 0.000 0.436 123 P HA 0.222 nan 4.420 nan 0.000 0.269 123 P C -0.052 177.288 177.300 0.067 0.000 1.252 123 P CA 0.304 63.495 63.100 0.151 0.000 0.780 123 P CB 1.023 32.784 31.700 0.102 0.000 0.829 124 G N 1.687 110.522 108.800 0.058 0.000 2.805 124 G HA2 0.559 4.519 3.960 -0.000 0.000 0.283 124 G HA3 0.559 4.519 3.960 -0.000 0.000 0.283 124 G C -1.057 173.854 174.900 0.018 0.000 1.508 124 G CA -0.478 44.636 45.100 0.022 0.000 1.042 124 G HN 0.624 nan 8.290 nan 0.000 0.543 125 T N 1.107 115.670 114.554 0.013 0.000 3.094 125 T HA 0.172 4.521 4.350 -0.000 0.000 0.373 125 T C 1.015 175.733 174.700 0.030 0.000 1.806 125 T CA -0.016 62.092 62.100 0.012 0.000 1.107 125 T CB 0.560 69.421 68.868 -0.011 0.000 1.632 125 T HN 1.000 nan 8.240 nan 0.000 0.488 126 I N 0.584 121.182 120.570 0.046 0.000 2.761 126 I HA 0.205 4.375 4.170 -0.000 0.000 0.261 126 I C 1.468 177.647 176.117 0.103 0.000 1.198 126 I CA 0.756 62.119 61.300 0.105 0.000 1.482 126 I CB -0.147 37.905 38.000 0.088 0.000 1.100 126 I HN 0.487 nan 8.210 nan 0.000 0.445 127 D N 1.711 122.116 120.400 0.009 0.000 2.178 127 D HA -0.261 4.379 4.640 -0.000 0.000 0.201 127 D C 0.875 177.065 176.300 -0.183 0.000 0.980 127 D CA 1.466 55.443 54.000 -0.038 0.000 0.842 127 D CB -0.560 40.212 40.800 -0.045 0.000 0.948 127 D HN 0.706 nan 8.370 nan 0.000 0.472 128 N N 0.974 119.522 118.700 -0.254 0.000 2.815 128 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 128 N C -0.605 174.536 175.510 -0.616 0.000 1.114 128 N CA 0.533 53.304 53.050 -0.464 0.000 0.717 128 N CB -0.525 37.391 38.487 -0.952 0.000 1.074 128 N HN 0.230 nan 8.380 nan 0.000 0.555 129 D N 0.158 120.301 120.400 -0.427 0.000 2.525 129 D HA 0.141 4.781 4.640 -0.000 0.000 0.229 129 D C 0.278 176.377 176.300 -0.335 0.000 1.202 129 D CA -0.078 53.655 54.000 -0.445 0.000 0.828 129 D CB -0.080 40.653 40.800 -0.111 0.000 1.008 129 D HN 0.389 nan 8.370 nan 0.000 0.493 130 I N 1.392 121.750 120.570 -0.353 0.000 2.321 130 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 130 I C -2.285 173.676 176.117 -0.261 0.000 0.998 130 I CA -2.205 58.910 61.300 -0.308 0.000 1.227 130 I CB 1.688 39.500 38.000 -0.313 0.000 1.368 130 I HN -0.327 nan 8.210 nan 0.000 0.466 131 P HA 0.191 nan 4.420 nan 0.000 0.271 131 P C 0.697 177.960 177.300 -0.062 0.000 1.216 131 P CA 0.326 63.361 63.100 -0.109 0.000 0.771 131 P CB 0.808 32.457 31.700 -0.085 0.000 0.864 132 G N 0.435 109.229 108.800 -0.010 0.000 2.192 132 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.193 132 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.193 132 G C 0.159 175.149 174.900 0.150 0.000 0.999 132 G CA 0.171 45.344 45.100 0.122 0.000 0.659 132 G HN 0.855 nan 8.290 nan 0.000 0.503 133 T N -0.588 113.986 114.554 0.033 0.000 2.982 133 T HA 0.518 4.868 4.350 -0.000 0.000 0.321 133 T C 0.122 174.764 174.700 -0.097 0.000 1.229 133 T CA 0.421 62.526 62.100 0.008 0.000 1.044 133 T CB 1.335 70.223 68.868 0.033 0.000 1.184 133 T HN -0.102 nan 8.240 nan 0.000 0.477 134 D N 1.954 122.248 120.400 -0.176 0.000 2.224 134 D HA 0.206 4.846 4.640 -0.000 0.000 0.205 134 D C 0.092 175.981 176.300 -0.685 0.000 0.965 134 D CA 1.286 55.003 54.000 -0.471 0.000 0.852 134 D CB 0.132 40.536 40.800 -0.661 0.000 0.947 134 D HN 0.492 nan 8.370 nan 0.000 0.494 135 F N -0.622 119.355 119.950 0.046 0.000 2.588 135 F HA 0.381 4.908 4.527 -0.000 0.000 0.310 135 F C 0.227 176.029 175.800 0.005 0.000 1.082 135 F CA -1.200 56.835 58.000 0.058 0.000 0.929 135 F CB 2.175 41.356 39.000 0.303 0.000 1.254 135 F HN -0.381 nan 8.300 nan 0.000 0.455 136 T N -0.356 114.316 114.554 0.196 0.000 2.924 136 T HA 0.575 4.925 4.350 -0.000 0.000 0.291 136 T C -0.509 174.235 174.700 0.073 0.000 1.045 136 T CA -0.993 61.153 62.100 0.077 0.000 1.015 136 T CB 1.515 70.378 68.868 -0.008 0.000 1.103 136 T HN 0.298 nan 8.240 nan 0.000 0.496 137 I N 2.227 122.807 120.570 0.017 0.000 2.752 137 I HA 0.314 4.483 4.170 -0.000 0.000 0.286 137 I C 1.646 177.769 176.117 0.011 0.000 1.180 137 I CA 1.267 62.555 61.300 -0.020 0.000 1.404 137 I CB -0.675 37.304 38.000 -0.034 0.000 1.389 137 I HN 1.246 nan 8.210 nan 0.000 0.549 138 G N 5.860 114.668 108.800 0.013 0.000 2.316 138 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.203 138 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.203 138 G C 0.781 175.743 174.900 0.103 0.000 0.999 138 G CA 0.205 45.328 45.100 0.038 0.000 0.649 138 G HN 0.514 nan 8.290 nan 0.000 0.489 139 F N 1.729 121.656 119.950 -0.038 0.000 2.011 139 F HA -0.072 4.455 4.527 -0.000 0.000 0.296 139 F C 2.422 178.193 175.800 -0.047 0.000 1.144 139 F CA 2.399 60.377 58.000 -0.037 0.000 1.185 139 F CB -0.073 38.919 39.000 -0.014 0.000 0.961 139 F HN 0.205 nan 8.300 nan 0.000 0.485 140 D N -0.627 119.643 120.400 -0.217 0.000 2.190 140 D HA -0.186 4.453 4.640 -0.000 0.000 0.200 140 D C 1.987 178.174 176.300 -0.187 0.000 0.992 140 D CA 1.973 55.799 54.000 -0.290 0.000 0.854 140 D CB -0.084 40.739 40.800 0.038 0.000 0.936 140 D HN 0.312 nan 8.370 nan 0.000 0.462 141 T N -0.709 113.784 114.554 -0.102 0.000 2.732 141 T HA -0.040 4.310 4.350 -0.000 0.000 0.261 141 T C 1.959 176.616 174.700 -0.072 0.000 1.040 141 T CA 1.341 63.401 62.100 -0.067 0.000 1.145 141 T CB -0.531 68.315 68.868 -0.037 0.000 0.866 141 T HN 0.229 nan 8.240 nan 0.000 0.427 142 A N 1.775 124.561 122.820 -0.057 0.000 1.845 142 A HA -0.002 4.317 4.320 -0.000 0.000 0.215 142 A C 2.234 179.767 177.584 -0.085 0.000 1.195 142 A CA 1.347 53.365 52.037 -0.032 0.000 0.616 142 A CB -1.075 17.946 19.000 0.034 0.000 0.832 142 A HN 0.382 nan 8.150 nan 0.000 0.443 143 L N 0.445 121.541 121.223 -0.212 0.000 2.197 143 L HA -0.228 4.112 4.340 -0.000 0.000 0.215 143 L C 1.792 178.550 176.870 -0.188 0.000 1.095 143 L CA 2.154 56.803 54.840 -0.319 0.000 0.764 143 L CB -0.763 40.776 42.059 -0.868 0.000 0.897 143 L HN 0.420 nan 8.230 nan 0.000 0.436 144 N N -1.465 117.142 118.700 -0.155 0.000 2.245 144 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 144 N C 1.605 177.077 175.510 -0.063 0.000 1.036 144 N CA 1.644 54.635 53.050 -0.100 0.000 0.857 144 N CB -0.131 38.304 38.487 -0.087 0.000 1.015 144 N HN 0.346 nan 8.380 nan 0.000 0.436 145 T N 1.913 116.438 114.554 -0.050 0.000 2.653 145 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 145 T C 2.126 176.810 174.700 -0.026 0.000 1.037 145 T CA 1.644 63.726 62.100 -0.029 0.000 1.159 145 T CB -0.592 68.266 68.868 -0.016 0.000 0.859 145 T HN -0.014 nan 8.240 nan 0.000 0.449 146 V N 2.786 122.685 119.914 -0.026 0.000 2.214 146 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 146 V C 2.484 178.563 176.094 -0.025 0.000 1.047 146 V CA 2.149 64.439 62.300 -0.016 0.000 0.998 146 V CB -1.042 30.778 31.823 -0.005 0.000 0.633 146 V HN 0.702 nan 8.190 nan 0.000 0.446 147 I N -0.244 120.306 120.570 -0.033 0.000 2.502 147 I HA -0.281 3.888 4.170 -0.000 0.000 0.258 147 I C 1.832 177.924 176.117 -0.042 0.000 1.172 147 I CA 2.320 63.598 61.300 -0.036 0.000 1.430 147 I CB -0.729 37.248 38.000 -0.040 0.000 1.086 147 I HN 0.282 nan 8.210 nan 0.000 0.440 148 D N 1.795 122.170 120.400 -0.040 0.000 2.144 148 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 148 D C 2.388 178.660 176.300 -0.047 0.000 0.978 148 D CA 1.591 55.567 54.000 -0.041 0.000 0.833 148 D CB -0.053 40.726 40.800 -0.034 0.000 0.961 148 D HN 0.567 nan 8.370 nan 0.000 0.470 149 A N 0.166 122.960 122.820 -0.043 0.000 1.929 149 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 149 A C 1.955 179.489 177.584 -0.083 0.000 1.176 149 A CA 0.780 52.786 52.037 -0.053 0.000 0.628 149 A CB -0.474 18.509 19.000 -0.030 0.000 0.816 149 A HN 0.087 nan 8.150 nan 0.000 0.444 150 I N 0.811 121.338 120.570 -0.071 0.000 2.286 150 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 150 I C 1.781 177.834 176.117 -0.107 0.000 1.115 150 I CA 1.422 62.669 61.300 -0.088 0.000 1.392 150 I CB -0.485 37.484 38.000 -0.051 0.000 1.065 150 I HN 0.255 nan 8.210 nan 0.000 0.418 151 D N 0.601 120.951 120.400 -0.083 0.000 2.117 151 D HA -0.164 4.475 4.640 -0.000 0.000 0.197 151 D C 2.197 178.433 176.300 -0.106 0.000 0.987 151 D CA 1.054 55.005 54.000 -0.081 0.000 0.829 151 D CB -0.127 40.636 40.800 -0.061 0.000 0.961 151 D HN 0.303 nan 8.370 nan 0.000 0.460 152 K N 0.514 120.848 120.400 -0.110 0.000 1.985 152 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 152 K C 2.243 178.724 176.600 -0.199 0.000 1.047 152 K CA 0.492 56.705 56.287 -0.124 0.000 0.932 152 K CB -0.297 32.143 32.500 -0.100 0.000 0.716 152 K HN 0.156 nan 8.250 nan 0.000 0.439 153 I N 1.295 121.705 120.570 -0.267 0.000 2.151 153 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 153 I C 2.561 178.390 176.117 -0.479 0.000 1.080 153 I CA 1.278 62.283 61.300 -0.491 0.000 1.339 153 I CB -1.026 36.611 38.000 -0.605 0.000 1.039 153 I HN 0.302 nan 8.210 nan 0.000 0.409 154 R N 0.828 121.143 120.500 -0.307 0.000 2.133 154 R HA -0.232 4.107 4.340 -0.000 0.000 0.247 154 R C 1.828 177.973 176.300 -0.258 0.000 1.151 154 R CA 1.997 57.956 56.100 -0.234 0.000 0.971 154 R CB -0.157 30.069 30.300 -0.123 0.000 0.866 154 R HN 0.426 nan 8.270 nan 0.000 0.447 155 D N -0.908 119.363 120.400 -0.214 0.000 2.077 155 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 155 D C 1.693 177.888 176.300 -0.174 0.000 0.986 155 D CA 1.807 55.705 54.000 -0.169 0.000 0.829 155 D CB -0.539 40.188 40.800 -0.121 0.000 0.983 155 D HN 0.224 nan 8.370 nan 0.000 0.453 156 T N 0.103 114.537 114.554 -0.200 0.000 2.881 156 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 156 T C 1.761 176.379 174.700 -0.137 0.000 1.068 156 T CA 1.517 63.534 62.100 -0.138 0.000 1.131 156 T CB -0.075 68.659 68.868 -0.222 0.000 0.871 156 T HN 0.144 nan 8.240 nan 0.000 0.479 157 A N 0.277 122.891 122.820 -0.343 0.000 1.898 157 A HA 0.041 4.360 4.320 -0.000 0.000 0.214 157 A C 2.568 180.002 177.584 -0.250 0.000 1.183 157 A CA 1.970 53.878 52.037 -0.215 0.000 0.622 157 A CB -1.113 17.726 19.000 -0.270 0.000 0.824 157 A HN 0.527 nan 8.150 nan 0.000 0.444 158 T N 1.184 115.423 114.554 -0.525 0.000 2.643 158 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 158 T C 2.274 176.838 174.700 -0.228 0.000 1.045 158 T CA 2.189 63.881 62.100 -0.679 0.000 1.155 158 T CB -0.595 67.973 68.868 -0.500 0.000 0.863 158 T HN 0.712 nan 8.240 nan 0.000 0.420 159 S N 1.120 116.741 115.700 -0.130 0.000 2.420 159 S HA -0.173 4.297 4.470 -0.000 0.000 0.237 159 S C 1.222 175.714 174.600 -0.180 0.000 1.023 159 S CA 1.267 59.392 58.200 -0.124 0.000 0.991 159 S CB -0.559 62.573 63.200 -0.113 0.000 0.792 159 S HN 0.659 nan 8.310 nan 0.000 0.488 160 H N 1.147 120.198 119.070 -0.032 0.000 2.487 160 H HA 0.380 4.936 4.556 -0.000 0.000 0.290 160 H C -0.307 175.047 175.328 0.043 0.000 1.081 160 H CA -0.513 55.551 56.048 0.028 0.000 1.116 160 H CB -0.384 29.428 29.762 0.085 0.000 1.560 160 H HN 0.424 nan 8.280 nan 0.000 0.548 161 E N 1.336 121.591 120.200 0.091 0.000 2.068 161 E HA -0.287 4.063 4.350 -0.000 0.000 0.192 161 E C -0.332 176.348 176.600 0.133 0.000 1.358 161 E CA 0.333 56.786 56.400 0.088 0.000 0.696 161 E CB -0.683 29.020 29.700 0.005 0.000 1.065 161 E HN 0.537 nan 8.360 nan 0.000 0.327 162 R N -0.054 120.584 120.500 0.229 0.000 2.732 162 R HA 0.437 4.776 4.340 -0.000 0.000 0.278 162 R C -0.135 176.374 176.300 0.348 0.000 0.976 162 R CA -0.699 55.573 56.100 0.286 0.000 0.963 162 R CB 1.543 32.075 30.300 0.387 0.000 1.150 162 R HN -0.085 nan 8.270 nan 0.000 0.478 163 T N 1.478 116.206 114.554 0.290 0.000 2.837 163 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 163 T C -0.874 173.994 174.700 0.282 0.000 0.984 163 T CA -0.315 61.963 62.100 0.296 0.000 1.049 163 T CB 0.793 69.831 68.868 0.284 0.000 0.947 163 T HN 0.248 nan 8.240 nan 0.000 0.472 164 W N 2.024 123.384 121.300 0.100 0.000 2.799 164 W HA 0.614 5.273 4.660 -0.000 0.000 0.349 164 W C -1.418 175.137 176.519 0.059 0.000 1.100 164 W CA -0.862 56.525 57.345 0.070 0.000 1.174 164 W CB 1.929 31.419 29.460 0.049 0.000 1.427 164 W HN 0.237 nan 8.180 nan 0.000 0.547 165 V N 6.127 126.150 119.914 0.181 0.000 2.443 165 V HA 0.177 4.297 4.120 -0.000 0.000 0.272 165 V C 0.174 176.375 176.094 0.178 0.000 1.002 165 V CA -0.703 61.680 62.300 0.138 0.000 0.840 165 V CB 0.628 32.490 31.823 0.065 0.000 1.042 165 V HN 0.211 nan 8.190 nan 0.000 0.446 166 I N 2.894 123.586 120.570 0.204 0.000 2.662 166 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 166 I C 0.503 176.664 176.117 0.073 0.000 1.046 166 I CA -0.021 61.378 61.300 0.165 0.000 1.361 166 I CB 1.222 39.298 38.000 0.126 0.000 1.429 166 I HN 0.692 nan 8.210 nan 0.000 0.558 167 E N 4.803 125.043 120.200 0.067 0.000 2.267 167 E HA 0.456 4.806 4.350 -0.000 0.000 0.248 167 E C -0.987 175.629 176.600 0.026 0.000 0.899 167 E CA -0.495 55.926 56.400 0.034 0.000 0.764 167 E CB 1.520 31.249 29.700 0.048 0.000 1.227 167 E HN 0.483 nan 8.360 nan 0.000 0.421 168 V N 1.411 121.335 119.914 0.016 0.000 3.262 168 V HA 0.554 4.674 4.120 -0.000 0.000 0.313 168 V C 0.481 176.576 176.094 0.003 0.000 1.070 168 V CA -0.667 61.643 62.300 0.016 0.000 1.049 168 V CB 1.257 33.101 31.823 0.035 0.000 1.157 168 V HN 0.698 nan 8.190 nan 0.000 0.454 169 M N 0.576 120.173 119.600 -0.004 0.000 2.356 169 M HA 0.733 5.213 4.480 -0.000 0.000 0.219 169 M C 1.040 177.341 176.300 0.003 0.000 1.004 169 M CA 0.179 55.464 55.300 -0.026 0.000 1.427 169 M CB 0.930 33.490 32.600 -0.067 0.000 1.197 169 M HN 1.201 nan 8.290 nan 0.000 0.739 170 G N -0.025 108.765 108.800 -0.015 0.000 2.147 170 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.128 170 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.128 170 G C 0.255 175.137 174.900 -0.030 0.000 1.026 170 G CA 0.065 45.165 45.100 0.000 0.000 0.693 170 G HN 0.673 nan 8.290 nan 0.000 0.499 171 R N -1.800 118.648 120.500 -0.088 0.000 3.793 171 R HA -0.293 4.047 4.340 -0.000 0.000 0.464 171 R C 1.131 177.282 176.300 -0.248 0.000 0.241 171 R CA 2.107 58.079 56.100 -0.213 0.000 1.464 171 R CB -1.171 29.025 30.300 -0.174 0.000 0.954 171 R HN 0.469 nan 8.270 nan 0.000 0.583 172 H N -0.037 119.057 119.070 0.040 0.000 2.548 172 H HA 0.332 4.888 4.556 -0.000 0.000 0.265 172 H C 0.422 175.779 175.328 0.049 0.000 0.969 172 H CA 0.832 56.906 56.048 0.042 0.000 1.155 172 H CB 0.138 29.922 29.762 0.037 0.000 1.394 172 H HN 0.412 nan 8.280 nan 0.000 0.570 173 A N 0.360 123.260 122.820 0.134 0.000 2.316 173 A HA 0.495 4.814 4.320 -0.000 0.000 0.284 173 A C 1.540 179.185 177.584 0.103 0.000 1.115 173 A CA 0.127 52.250 52.037 0.143 0.000 0.812 173 A CB 0.595 19.719 19.000 0.206 0.000 1.064 173 A HN 0.344 nan 8.150 nan 0.000 0.489 174 G N 0.396 109.255 108.800 0.099 0.000 2.986 174 G HA2 0.137 4.097 3.960 -0.000 0.000 0.213 174 G HA3 0.137 4.097 3.960 -0.000 0.000 0.213 174 G C 0.451 175.455 174.900 0.175 0.000 1.156 174 G CA 0.777 45.943 45.100 0.109 0.000 0.763 174 G HN 0.712 nan 8.290 nan 0.000 0.547 175 D N 1.545 122.060 120.400 0.192 0.000 2.269 175 D HA -0.242 4.398 4.640 -0.000 0.000 0.191 175 D C 2.301 178.839 176.300 0.397 0.000 1.007 175 D CA 1.309 55.458 54.000 0.248 0.000 0.855 175 D CB -0.235 40.498 40.800 -0.113 0.000 0.979 175 D HN 0.317 nan 8.370 nan 0.000 0.452 176 I N 0.679 121.455 120.570 0.345 0.000 2.185 176 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 176 I C 2.415 178.683 176.117 0.252 0.000 1.088 176 I CA 1.451 62.975 61.300 0.374 0.000 1.347 176 I CB -0.322 37.817 38.000 0.232 0.000 1.041 176 I HN 0.047 nan 8.210 nan 0.000 0.415 177 A N 0.400 123.331 122.820 0.185 0.000 1.877 177 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 177 A C 2.214 179.886 177.584 0.147 0.000 1.186 177 A CA 1.656 53.767 52.037 0.123 0.000 0.620 177 A CB -0.856 18.189 19.000 0.074 0.000 0.822 177 A HN 0.363 nan 8.150 nan 0.000 0.443 178 L N -1.339 120.015 121.223 0.219 0.000 1.943 178 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 178 L C 2.360 179.342 176.870 0.187 0.000 1.074 178 L CA 2.160 57.122 54.840 0.203 0.000 0.759 178 L CB -1.171 41.054 42.059 0.277 0.000 0.888 178 L HN 0.458 nan 8.230 nan 0.000 0.433 179 Y N -0.260 120.137 120.300 0.161 0.000 2.207 179 Y HA -0.211 4.339 4.550 -0.000 0.000 0.287 179 Y C 2.765 178.685 175.900 0.032 0.000 1.156 179 Y CA 1.362 59.533 58.100 0.118 0.000 1.182 179 Y CB -1.137 37.437 38.460 0.191 0.000 0.979 179 Y HN 0.247 nan 8.280 nan 0.000 0.521 180 S N -0.303 115.518 115.700 0.202 0.000 2.462 180 S HA -0.228 4.242 4.470 -0.000 0.000 0.219 180 S C 2.516 177.138 174.600 0.037 0.000 1.048 180 S CA 1.545 59.795 58.200 0.083 0.000 1.119 180 S CB -1.223 62.021 63.200 0.073 0.000 1.100 180 S HN 0.617 nan 8.310 nan 0.000 0.411 181 G N 2.101 110.916 108.800 0.025 0.000 2.556 181 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 181 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 181 G C 1.381 176.261 174.900 -0.033 0.000 1.156 181 G CA 1.477 46.570 45.100 -0.011 0.000 0.766 181 G HN 0.397 nan 8.290 nan 0.000 0.583 182 L N 1.504 122.700 121.223 -0.045 0.000 2.013 182 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 182 L C 2.991 179.828 176.870 -0.055 0.000 1.073 182 L CA 2.576 57.370 54.840 -0.076 0.000 0.753 182 L CB -1.073 40.914 42.059 -0.119 0.000 0.890 182 L HN 0.279 nan 8.230 nan 0.000 0.432 183 A N -1.147 121.653 122.820 -0.034 0.000 1.970 183 A HA 0.122 4.441 4.320 -0.000 0.000 0.216 183 A C 2.274 179.841 177.584 -0.030 0.000 1.170 183 A CA 1.012 53.030 52.037 -0.031 0.000 0.645 183 A CB -1.228 17.760 19.000 -0.020 0.000 0.816 183 A HN 0.528 nan 8.150 nan 0.000 0.447 184 G N -1.149 107.637 108.800 -0.024 0.000 2.448 184 G HA2 0.282 4.242 3.960 -0.000 0.000 0.218 184 G HA3 0.282 4.242 3.960 -0.000 0.000 0.218 184 G C 1.204 176.090 174.900 -0.024 0.000 1.135 184 G CA 0.720 45.805 45.100 -0.024 0.000 0.784 184 G HN 1.687 nan 8.290 nan 0.000 0.543 185 G N -1.044 107.739 108.800 -0.029 0.000 2.140 185 G HA2 0.192 4.151 3.960 -0.000 0.000 0.211 185 G HA3 0.192 4.151 3.960 -0.000 0.000 0.211 185 G C 0.435 175.322 174.900 -0.021 0.000 1.013 185 G CA 0.308 45.392 45.100 -0.028 0.000 0.705 185 G HN 1.289 nan 8.290 nan 0.000 0.508 186 A N -0.198 122.607 122.820 -0.025 0.000 2.386 186 A HA 0.613 4.933 4.320 -0.000 0.000 0.246 186 A C 1.376 178.942 177.584 -0.030 0.000 1.089 186 A CA 0.862 52.890 52.037 -0.015 0.000 0.790 186 A CB 0.321 19.308 19.000 -0.022 0.000 1.042 186 A HN 0.481 nan 8.150 nan 0.000 0.497 187 E N -0.265 119.927 120.200 -0.015 0.000 2.389 187 E HA 0.098 4.448 4.350 -0.000 0.000 0.199 187 E C -0.341 176.240 176.600 -0.032 0.000 0.978 187 E CA 0.727 57.114 56.400 -0.021 0.000 0.912 187 E CB 0.157 29.860 29.700 0.004 0.000 0.907 187 E HN 0.534 nan 8.360 nan 0.000 0.494 188 T N 1.874 116.408 114.554 -0.033 0.000 2.933 188 T HA 0.494 4.844 4.350 -0.000 0.000 0.305 188 T C -0.759 173.896 174.700 -0.075 0.000 1.092 188 T CA -0.575 61.497 62.100 -0.046 0.000 1.008 188 T CB 1.870 70.737 68.868 -0.001 0.000 1.102 188 T HN -0.063 nan 8.240 nan 0.000 0.469 189 I N 3.691 124.200 120.570 -0.101 0.000 2.468 189 I HA 0.348 4.517 4.170 -0.000 0.000 0.284 189 I C -0.733 175.383 176.117 -0.001 0.000 1.038 189 I CA -0.636 60.618 61.300 -0.078 0.000 1.083 189 I CB 1.503 39.433 38.000 -0.117 0.000 1.223 189 I HN 0.531 nan 8.210 nan 0.000 0.443 190 L N 7.406 128.543 121.223 -0.143 0.000 2.255 190 L HA 0.586 4.926 4.340 -0.000 0.000 0.289 190 L C 0.163 176.911 176.870 -0.204 0.000 1.046 190 L CA -0.411 54.244 54.840 -0.309 0.000 0.816 190 L CB 0.780 42.412 42.059 -0.712 0.000 1.197 190 L HN 0.511 nan 8.230 nan 0.000 0.427 191 I N 0.300 120.825 120.570 -0.074 0.000 2.957 191 I HA 0.538 4.707 4.170 -0.000 0.000 0.310 191 I C -2.234 173.877 176.117 -0.009 0.000 1.063 191 I CA -2.458 58.834 61.300 -0.013 0.000 1.033 191 I CB 2.060 40.106 38.000 0.077 0.000 1.230 191 I HN 0.149 nan 8.210 nan 0.000 0.447 192 P HA -0.014 nan 4.420 nan 0.000 0.221 192 P C 0.611 177.927 177.300 0.026 0.000 1.150 192 P CA 1.166 64.303 63.100 0.061 0.000 0.800 192 P CB 0.159 31.912 31.700 0.087 0.000 0.787 193 E N -0.882 119.309 120.200 -0.015 0.000 2.494 193 E HA 0.276 4.626 4.350 -0.000 0.000 0.193 193 E C 0.383 176.913 176.600 -0.117 0.000 1.074 193 E CA -0.058 56.306 56.400 -0.060 0.000 0.867 193 E CB -0.052 29.602 29.700 -0.077 0.000 0.924 193 E HN 0.154 nan 8.360 nan 0.000 0.502 194 A N 0.304 123.047 122.820 -0.129 0.000 2.539 194 A HA 0.479 4.799 4.320 -0.000 0.000 0.296 194 A C -1.265 176.303 177.584 -0.027 0.000 1.073 194 A CA -0.956 50.944 52.037 -0.228 0.000 0.700 194 A CB 1.374 19.959 19.000 -0.691 0.000 1.296 194 A HN -0.092 nan 8.150 nan 0.000 0.405 195 D N 0.247 120.642 120.400 -0.008 0.000 2.294 195 D HA 0.622 5.262 4.640 -0.000 0.000 0.250 195 D C -0.966 175.475 176.300 0.234 0.000 1.058 195 D CA 0.820 54.886 54.000 0.111 0.000 0.950 195 D CB 1.154 41.960 40.800 0.011 0.000 1.158 195 D HN 0.502 nan 8.370 nan 0.000 0.453 196 Y N -1.824 118.494 120.300 0.031 0.000 2.552 196 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 196 Y C -1.596 174.347 175.900 0.071 0.000 1.094 196 Y CA -1.534 56.607 58.100 0.068 0.000 1.028 196 Y CB 1.175 39.695 38.460 0.099 0.000 1.321 196 Y HN 0.061 nan 8.280 nan 0.000 0.456 197 D N 3.688 124.128 120.400 0.067 0.000 2.454 197 D HA 0.283 4.923 4.640 -0.000 0.000 0.247 197 D C 0.739 177.092 176.300 0.088 0.000 1.129 197 D CA -0.547 53.445 54.000 -0.012 0.000 0.877 197 D CB 1.023 41.824 40.800 0.003 0.000 1.082 197 D HN 0.646 nan 8.370 nan 0.000 0.537 198 M N 2.220 121.880 119.600 0.100 0.000 2.327 198 M HA -0.190 4.290 4.480 -0.000 0.000 0.258 198 M C 1.050 177.411 176.300 0.102 0.000 1.079 198 M CA 1.083 56.485 55.300 0.170 0.000 1.056 198 M CB -0.655 32.034 32.600 0.149 0.000 1.387 198 M HN 0.499 nan 8.290 nan 0.000 0.423 199 N N 0.189 118.922 118.700 0.056 0.000 2.188 199 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 199 N C 1.403 176.942 175.510 0.050 0.000 1.018 199 N CA 1.629 54.700 53.050 0.036 0.000 0.858 199 N CB -0.465 38.031 38.487 0.015 0.000 0.989 199 N HN 0.493 nan 8.380 nan 0.000 0.426 200 D N 0.911 121.350 120.400 0.066 0.000 2.117 200 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 200 D C 1.865 178.220 176.300 0.091 0.000 0.982 200 D CA 0.554 54.598 54.000 0.074 0.000 0.828 200 D CB 0.145 40.997 40.800 0.086 0.000 0.967 200 D HN -0.092 nan 8.370 nan 0.000 0.464 201 V N 0.924 120.910 119.914 0.119 0.000 2.392 201 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 201 V C 2.376 178.534 176.094 0.106 0.000 1.059 201 V CA 1.065 63.441 62.300 0.127 0.000 1.051 201 V CB -0.421 31.505 31.823 0.171 0.000 0.658 201 V HN 0.368 nan 8.190 nan 0.000 0.455 202 I N 0.592 121.212 120.570 0.084 0.000 2.286 202 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 202 I C 2.759 178.907 176.117 0.052 0.000 1.104 202 I CA 1.700 63.030 61.300 0.050 0.000 1.397 202 I CB -1.689 36.315 38.000 0.007 0.000 1.072 202 I HN 0.305 nan 8.210 nan 0.000 0.417 203 A N 1.190 124.040 122.820 0.050 0.000 1.986 203 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 203 A C 2.485 180.110 177.584 0.069 0.000 1.171 203 A CA 1.537 53.604 52.037 0.049 0.000 0.640 203 A CB -0.477 18.549 19.000 0.043 0.000 0.811 203 A HN 0.378 nan 8.150 nan 0.000 0.451 204 R N -0.831 119.717 120.500 0.080 0.000 2.052 204 R HA 0.136 4.476 4.340 -0.000 0.000 0.224 204 R C 2.080 178.452 176.300 0.120 0.000 1.149 204 R CA 1.119 57.271 56.100 0.085 0.000 0.962 204 R CB -0.617 29.728 30.300 0.075 0.000 0.856 204 R HN 0.475 nan 8.270 nan 0.000 0.433 205 L N 1.258 122.571 121.223 0.150 0.000 2.189 205 L HA -0.182 4.157 4.340 -0.000 0.000 0.214 205 L C 2.582 179.673 176.870 0.368 0.000 1.097 205 L CA 1.353 56.335 54.840 0.237 0.000 0.764 205 L CB -0.374 41.843 42.059 0.265 0.000 0.900 205 L HN 0.216 nan 8.230 nan 0.000 0.436 206 K N -0.209 120.350 120.400 0.264 0.000 2.305 206 K HA -0.094 4.225 4.320 -0.000 0.000 0.199 206 K C 2.332 179.067 176.600 0.225 0.000 1.047 206 K CA 0.313 56.767 56.287 0.279 0.000 0.976 206 K CB 0.225 32.772 32.500 0.079 0.000 0.765 206 K HN 0.102 nan 8.250 nan 0.000 0.474 207 R N -0.116 120.479 120.500 0.158 0.000 2.112 207 R HA 0.006 4.346 4.340 -0.000 0.000 0.216 207 R C 1.985 178.350 176.300 0.109 0.000 1.080 207 R CA 1.198 57.366 56.100 0.113 0.000 0.996 207 R CB -0.248 30.097 30.300 0.075 0.000 0.902 207 R HN 0.279 nan 8.270 nan 0.000 0.449 208 G N -0.677 108.189 108.800 0.110 0.000 2.402 208 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 208 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 208 G C 1.379 176.316 174.900 0.062 0.000 1.162 208 G CA 0.970 46.107 45.100 0.061 0.000 0.777 208 G HN 0.516 nan 8.290 nan 0.000 0.539 209 H N 0.123 119.196 119.070 0.005 0.000 2.456 209 H HA 0.064 4.620 4.556 -0.000 0.000 0.296 209 H C 2.408 177.708 175.328 -0.046 0.000 1.079 209 H CA 1.373 57.363 56.048 -0.098 0.000 1.322 209 H CB 0.214 29.823 29.762 -0.255 0.000 1.388 209 H HN 0.431 nan 8.280 nan 0.000 0.538 210 E N -0.293 120.032 120.200 0.208 0.000 2.152 210 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 210 E C 1.703 178.348 176.600 0.074 0.000 0.983 210 E CA 0.217 56.703 56.400 0.143 0.000 0.818 210 E CB 0.343 30.112 29.700 0.116 0.000 0.758 210 E HN 0.470 nan 8.360 nan 0.000 0.467 211 R N -0.575 119.952 120.500 0.045 0.000 1.241 211 R HA 0.112 4.452 4.340 -0.000 0.000 0.092 211 R C 2.069 178.357 176.300 -0.021 0.000 1.017 211 R CA 0.780 56.886 56.100 0.010 0.000 1.983 211 R CB -0.636 29.666 30.300 0.004 0.000 0.739 211 R HN 0.113 nan 8.270 nan 0.000 0.695 212 G N 1.267 110.040 108.800 -0.045 0.000 2.742 212 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.204 212 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.204 212 G C -0.235 174.594 174.900 -0.119 0.000 1.126 212 G CA -0.274 44.785 45.100 -0.067 0.000 0.829 212 G HN 0.332 nan 8.290 nan 0.000 0.574 213 K N 1.399 121.709 120.400 -0.150 0.000 2.382 213 K HA 0.245 4.565 4.320 -0.000 0.000 0.286 213 K C -0.195 176.215 176.600 -0.316 0.000 1.062 213 K CA 0.071 56.203 56.287 -0.258 0.000 1.000 213 K CB 0.980 33.315 32.500 -0.275 0.000 0.954 213 K HN 0.022 nan 8.250 nan 0.000 0.470 214 K N 3.707 123.906 120.400 -0.335 0.000 2.570 214 K HA 0.044 4.364 4.320 -0.000 0.000 0.210 214 K C -0.434 175.997 176.600 -0.282 0.000 1.048 214 K CA -0.295 55.699 56.287 -0.488 0.000 1.167 214 K CB -0.117 32.151 32.500 -0.387 0.000 0.892 214 K HN 0.819 nan 8.250 nan 0.000 0.480 215 H N -3.288 115.675 119.070 -0.178 0.000 3.068 215 H HA 0.410 4.966 4.556 -0.000 0.000 0.342 215 H C -1.481 173.853 175.328 0.010 0.000 1.284 215 H CA -0.712 55.310 56.048 -0.044 0.000 1.181 215 H CB 1.423 31.186 29.762 0.001 0.000 1.898 215 H HN -0.171 nan 8.280 nan 0.000 0.540 216 S N 1.385 117.197 115.700 0.187 0.000 2.579 216 S HA 0.489 4.959 4.470 -0.000 0.000 0.272 216 S C -0.896 173.835 174.600 0.219 0.000 1.141 216 S CA -0.827 57.454 58.200 0.136 0.000 0.843 216 S CB 1.622 64.888 63.200 0.110 0.000 1.122 216 S HN 0.490 nan 8.310 nan 0.000 0.468 217 I N 2.873 123.536 120.570 0.155 0.000 2.420 217 I HA 0.350 4.520 4.170 -0.000 0.000 0.282 217 I C -0.923 175.259 176.117 0.108 0.000 1.019 217 I CA -0.477 60.918 61.300 0.160 0.000 1.130 217 I CB 1.000 39.054 38.000 0.090 0.000 1.262 217 I HN 0.503 nan 8.210 nan 0.000 0.454 218 I N 6.768 127.414 120.570 0.126 0.000 2.301 218 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 218 I C 0.285 176.412 176.117 0.017 0.000 1.046 218 I CA -0.610 60.721 61.300 0.052 0.000 1.282 218 I CB 0.759 38.788 38.000 0.048 0.000 1.409 218 I HN 0.241 nan 8.210 nan 0.000 0.484 219 I N 7.428 127.985 120.570 -0.022 0.000 2.395 219 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 219 I C 0.185 176.231 176.117 -0.117 0.000 1.023 219 I CA -0.215 61.063 61.300 -0.035 0.000 1.350 219 I CB 1.452 39.442 38.000 -0.017 0.000 1.409 219 I HN 0.163 nan 8.210 nan 0.000 0.507 220 V N 6.644 126.474 119.914 -0.139 0.000 2.409 220 V HA 0.593 4.713 4.120 -0.000 0.000 0.290 220 V C 0.212 176.219 176.094 -0.145 0.000 1.017 220 V CA -1.095 61.047 62.300 -0.264 0.000 0.841 220 V CB 1.414 32.987 31.823 -0.416 0.000 1.003 220 V HN 0.846 nan 8.190 nan 0.000 0.426 221 A N 3.422 126.170 122.820 -0.121 0.000 2.492 221 A HA 0.249 4.569 4.320 -0.000 0.000 0.254 221 A C 1.390 178.955 177.584 -0.030 0.000 1.091 221 A CA 0.388 52.401 52.037 -0.041 0.000 0.768 221 A CB 0.049 19.043 19.000 -0.011 0.000 1.028 221 A HN 1.109 nan 8.150 nan 0.000 0.498 222 E N 3.130 123.325 120.200 -0.008 0.000 2.219 222 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 222 E C 1.443 178.055 176.600 0.020 0.000 0.998 222 E CA 1.423 57.829 56.400 0.010 0.000 0.818 222 E CB -0.369 29.326 29.700 -0.007 0.000 0.741 222 E HN 0.699 nan 8.360 nan 0.000 0.477 223 G N 1.353 110.157 108.800 0.006 0.000 2.448 223 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 223 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 223 G C 1.665 176.627 174.900 0.103 0.000 1.127 223 G CA 1.078 46.194 45.100 0.027 0.000 0.766 223 G HN 0.381 nan 8.290 nan 0.000 0.552 224 V N -2.815 117.156 119.914 0.094 0.000 3.174 224 V HA 0.651 4.771 4.120 -0.000 0.000 0.254 224 V C 1.028 177.290 176.094 0.280 0.000 1.120 224 V CA 1.066 63.463 62.300 0.160 0.000 1.114 224 V CB -0.072 31.782 31.823 0.053 0.000 0.756 224 V HN 0.631 nan 8.190 nan 0.000 0.467 225 G N -0.434 108.531 108.800 0.275 0.000 2.393 225 G HA2 0.432 4.391 3.960 -0.000 0.000 0.264 225 G HA3 0.432 4.391 3.960 -0.000 0.000 0.264 225 G C -1.250 173.861 174.900 0.352 0.000 1.221 225 G CA 0.149 45.495 45.100 0.409 0.000 0.912 225 G HN 0.653 nan 8.290 nan 0.000 0.483 226 S N -0.794 115.162 115.700 0.426 0.000 2.647 226 S HA 0.542 5.012 4.470 -0.000 0.000 0.300 226 S C 1.383 176.209 174.600 0.376 0.000 1.129 226 S CA 0.751 59.114 58.200 0.272 0.000 1.029 226 S CB 1.051 64.336 63.200 0.140 0.000 1.007 226 S HN 1.817 nan 8.310 nan 0.000 0.484 227 G N 3.151 112.104 108.800 0.254 0.000 2.507 227 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.221 227 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.221 227 G C 1.239 176.252 174.900 0.189 0.000 1.119 227 G CA 1.393 46.626 45.100 0.222 0.000 0.751 227 G HN 0.707 nan 8.290 nan 0.000 0.574 228 V N 0.830 120.820 119.914 0.126 0.000 2.490 228 V HA -0.147 3.973 4.120 -0.000 0.000 0.250 228 V C 2.383 178.511 176.094 0.056 0.000 1.061 228 V CA 2.211 64.550 62.300 0.065 0.000 1.064 228 V CB -0.243 31.604 31.823 0.041 0.000 0.670 228 V HN 0.447 nan 8.190 nan 0.000 0.461 229 D N -0.146 120.296 120.400 0.069 0.000 2.149 229 D HA -0.097 4.543 4.640 -0.000 0.000 0.206 229 D C 1.840 178.104 176.300 -0.060 0.000 0.967 229 D CA 1.115 55.086 54.000 -0.049 0.000 0.848 229 D CB -0.170 40.521 40.800 -0.181 0.000 0.998 229 D HN 0.369 nan 8.370 nan 0.000 0.474 230 F N 0.586 120.551 119.950 0.025 0.000 2.269 230 F HA 0.114 4.641 4.527 -0.000 0.000 0.301 230 F C 2.526 178.334 175.800 0.013 0.000 1.082 230 F CA 1.078 59.098 58.000 0.033 0.000 1.360 230 F CB -0.753 38.273 39.000 0.043 0.000 1.041 230 F HN 0.073 nan 8.300 nan 0.000 0.512 231 G N -0.353 108.554 108.800 0.178 0.000 2.422 231 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.218 231 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.218 231 G C 1.781 176.694 174.900 0.023 0.000 1.140 231 G CA 0.590 45.729 45.100 0.065 0.000 0.775 231 G HN 0.281 nan 8.290 nan 0.000 0.545 232 R N 0.078 120.585 120.500 0.012 0.000 2.055 232 R HA -0.006 4.333 4.340 -0.000 0.000 0.226 232 R C 2.687 178.978 176.300 -0.015 0.000 1.135 232 R CA 1.313 57.405 56.100 -0.014 0.000 0.959 232 R CB -0.381 29.902 30.300 -0.027 0.000 0.854 232 R HN 0.381 nan 8.270 nan 0.000 0.431 233 Q N 0.244 120.033 119.800 -0.018 0.000 2.152 233 Q HA -0.199 4.141 4.340 -0.000 0.000 0.206 233 Q C 2.182 178.182 176.000 -0.000 0.000 0.985 233 Q CA 1.859 57.650 55.803 -0.020 0.000 0.863 233 Q CB -0.153 28.566 28.738 -0.033 0.000 0.904 233 Q HN 0.471 nan 8.270 nan 0.000 0.422 234 I N 0.296 120.886 120.570 0.034 0.000 2.286 234 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 234 I C 2.520 178.627 176.117 -0.017 0.000 1.104 234 I CA 1.016 62.334 61.300 0.030 0.000 1.397 234 I CB -0.223 37.830 38.000 0.088 0.000 1.072 234 I HN 0.259 nan 8.210 nan 0.000 0.417 235 Q N 0.868 120.665 119.800 -0.005 0.000 2.488 235 Q HA -0.147 4.193 4.340 -0.000 0.000 0.211 235 Q C 1.641 177.614 176.000 -0.046 0.000 0.967 235 Q CA 0.895 56.690 55.803 -0.013 0.000 0.926 235 Q CB 0.281 29.017 28.738 -0.004 0.000 0.992 235 Q HN 0.549 nan 8.270 nan 0.000 0.506 236 E N -0.423 119.745 120.200 -0.053 0.000 2.065 236 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 236 E C 1.911 178.456 176.600 -0.091 0.000 0.960 236 E CA 0.619 56.983 56.400 -0.060 0.000 0.824 236 E CB -0.075 29.597 29.700 -0.046 0.000 0.793 236 E HN 0.374 nan 8.360 nan 0.000 0.459 237 A N 1.618 124.379 122.820 -0.097 0.000 1.877 237 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 237 A C 2.483 179.936 177.584 -0.217 0.000 1.186 237 A CA 2.594 54.558 52.037 -0.121 0.000 0.620 237 A CB -1.044 17.904 19.000 -0.088 0.000 0.822 237 A HN 0.397 nan 8.150 nan 0.000 0.443 238 T N -4.700 109.653 114.554 -0.335 0.000 3.009 238 T HA 0.364 4.714 4.350 -0.000 0.000 0.258 238 T C 1.577 175.825 174.700 -0.753 0.000 1.063 238 T CA 1.255 62.910 62.100 -0.740 0.000 1.139 238 T CB -0.234 67.966 68.868 -1.114 0.000 0.890 238 T HN 1.809 nan 8.240 nan 0.000 0.471 239 G N 1.080 109.666 108.800 -0.356 0.000 2.148 239 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 239 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 239 G C 0.033 174.969 174.900 0.059 0.000 0.981 239 G CA -0.039 44.980 45.100 -0.136 0.000 0.670 239 G HN 0.637 nan 8.290 nan 0.000 0.528 240 F N 0.693 120.635 119.950 -0.013 0.000 2.389 240 F HA 0.382 4.909 4.527 -0.000 0.000 0.337 240 F C 1.135 176.961 175.800 0.044 0.000 1.112 240 F CA -0.795 57.223 58.000 0.031 0.000 1.192 240 F CB 0.708 39.754 39.000 0.075 0.000 1.185 240 F HN 0.160 nan 8.300 nan 0.000 0.552 241 E N 1.694 122.054 120.200 0.266 0.000 2.415 241 E HA 0.125 4.475 4.350 -0.000 0.000 0.263 241 E C -1.109 175.547 176.600 0.094 0.000 0.995 241 E CA 0.251 56.733 56.400 0.137 0.000 0.915 241 E CB 0.672 30.447 29.700 0.124 0.000 0.951 241 E HN 0.531 nan 8.360 nan 0.000 0.449 242 T N 4.912 119.457 114.554 -0.015 0.000 2.916 242 T HA 0.547 4.897 4.350 -0.000 0.000 0.305 242 T C -0.961 173.535 174.700 -0.339 0.000 1.119 242 T CA -1.013 61.008 62.100 -0.133 0.000 1.008 242 T CB 1.317 70.151 68.868 -0.057 0.000 1.129 242 T HN 0.302 nan 8.240 nan 0.000 0.480 243 R N 0.977 121.051 120.500 -0.710 0.000 2.725 243 R HA 0.787 5.126 4.340 -0.000 0.000 0.277 243 R C -1.493 174.223 176.300 -0.973 0.000 0.987 243 R CA -0.734 54.795 56.100 -0.952 0.000 0.901 243 R CB 2.161 31.500 30.300 -1.601 0.000 1.207 243 R HN 0.452 nan 8.270 nan 0.000 0.463 244 V N 1.184 120.795 119.914 -0.505 0.000 2.604 244 V HA 0.562 4.682 4.120 -0.000 0.000 0.305 244 V C -0.393 175.676 176.094 -0.041 0.000 1.043 244 V CA -0.489 61.666 62.300 -0.243 0.000 0.888 244 V CB 2.404 34.174 31.823 -0.088 0.000 0.995 244 V HN 0.736 nan 8.190 nan 0.000 0.429 245 T N 3.620 118.265 114.554 0.152 0.000 2.881 245 T HA 0.448 4.797 4.350 -0.000 0.000 0.291 245 T C -0.657 174.138 174.700 0.158 0.000 0.990 245 T CA -0.347 61.895 62.100 0.236 0.000 0.976 245 T CB 1.535 70.672 68.868 0.447 0.000 0.970 245 T HN 0.319 nan 8.240 nan 0.000 0.438 246 V N 5.542 125.521 119.914 0.109 0.000 2.304 246 V HA 0.324 4.444 4.120 -0.000 0.000 0.269 246 V C 0.288 176.425 176.094 0.072 0.000 1.036 246 V CA -0.828 61.521 62.300 0.082 0.000 0.840 246 V CB 0.359 32.223 31.823 0.068 0.000 1.036 246 V HN 0.752 nan 8.190 nan 0.000 0.466 247 L N 4.941 126.200 121.223 0.060 0.000 2.477 247 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 247 L C 1.379 178.268 176.870 0.032 0.000 1.157 247 L CA 0.341 55.208 54.840 0.046 0.000 0.889 247 L CB -0.043 42.036 42.059 0.032 0.000 1.158 247 L HN 0.718 nan 8.230 nan 0.000 0.473 248 G N 1.175 110.009 108.800 0.057 0.000 2.873 248 G HA2 0.023 3.983 3.960 -0.000 0.000 0.170 248 G HA3 0.023 3.983 3.960 -0.000 0.000 0.170 248 G C 0.414 175.328 174.900 0.024 0.000 1.608 248 G CA -0.199 44.949 45.100 0.081 0.000 1.084 248 G HN 0.751 nan 8.290 nan 0.000 0.563 249 H N -0.232 118.853 119.070 0.025 0.000 2.547 249 H HA 0.125 4.681 4.556 -0.000 0.000 0.274 249 H C 2.264 177.603 175.328 0.019 0.000 1.024 249 H CA 0.392 56.453 56.048 0.023 0.000 1.155 249 H CB -0.244 29.531 29.762 0.022 0.000 1.344 249 H HN 0.212 nan 8.280 nan 0.000 0.598 250 V N -2.057 117.926 119.914 0.116 0.000 3.078 250 V HA -0.172 3.948 4.120 -0.000 0.000 0.265 250 V C 1.554 177.675 176.094 0.045 0.000 1.122 250 V CA 1.244 63.585 62.300 0.069 0.000 1.141 250 V CB -0.175 31.677 31.823 0.050 0.000 0.735 250 V HN 0.376 nan 8.190 nan 0.000 0.498 251 Q N -0.304 119.518 119.800 0.036 0.000 2.354 251 Q HA 0.127 4.467 4.340 -0.000 0.000 0.203 251 Q C 2.218 178.233 176.000 0.024 0.000 0.933 251 Q CA 0.385 56.197 55.803 0.015 0.000 0.901 251 Q CB -0.003 28.732 28.738 -0.005 0.000 1.007 251 Q HN 0.510 nan 8.270 nan 0.000 0.495 252 R N 0.150 120.679 120.500 0.049 0.000 2.236 252 R HA 0.088 4.428 4.340 -0.000 0.000 0.208 252 R C 0.886 177.216 176.300 0.049 0.000 1.036 252 R CA 0.657 56.795 56.100 0.062 0.000 1.001 252 R CB 0.167 30.544 30.300 0.128 0.000 0.896 252 R HN 0.151 nan 8.270 nan 0.000 0.464 253 G N -1.240 107.585 108.800 0.043 0.000 3.175 253 G HA2 0.584 4.544 3.960 -0.000 0.000 0.255 253 G HA3 0.584 4.544 3.960 -0.000 0.000 0.255 253 G C -0.393 174.513 174.900 0.010 0.000 1.352 253 G CA -0.016 45.098 45.100 0.023 0.000 1.037 253 G HN 0.353 nan 8.290 nan 0.000 0.556 254 G N -1.695 107.106 108.800 0.002 0.000 2.422 254 G HA2 0.373 4.333 3.960 -0.000 0.000 0.607 254 G HA3 0.373 4.333 3.960 -0.000 0.000 0.607 254 G C -0.408 174.488 174.900 -0.006 0.000 1.270 254 G CA 0.310 45.410 45.100 0.000 0.000 0.992 254 G HN 1.568 nan 8.290 nan 0.000 0.499 255 S N 1.905 117.606 115.700 0.001 0.000 2.433 255 S HA 0.720 5.190 4.470 -0.000 0.000 0.310 255 S C -1.871 172.729 174.600 -0.001 0.000 1.097 255 S CA -0.821 57.383 58.200 0.007 0.000 1.103 255 S CB 1.148 64.376 63.200 0.046 0.000 0.992 255 S HN 0.701 nan 8.310 nan 0.000 0.469 256 P HA -0.027 nan 4.420 nan 0.000 0.261 256 P C 0.240 177.531 177.300 -0.014 0.000 1.158 256 P CA 0.222 63.306 63.100 -0.025 0.000 0.758 256 P CB -0.156 31.520 31.700 -0.040 0.000 0.763 257 T N -0.072 114.469 114.554 -0.021 0.000 2.788 257 T HA 0.400 4.749 4.350 -0.000 0.000 0.287 257 T C 1.562 176.265 174.700 0.005 0.000 1.007 257 T CA -0.132 61.965 62.100 -0.005 0.000 1.005 257 T CB 0.553 69.418 68.868 -0.005 0.000 1.012 257 T HN 0.443 nan 8.240 nan 0.000 0.530 258 A N 1.441 124.277 122.820 0.026 0.000 1.862 258 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 258 A C 1.916 179.541 177.584 0.068 0.000 1.251 258 A CA 2.316 54.378 52.037 0.042 0.000 0.673 258 A CB -1.695 17.336 19.000 0.051 0.000 0.843 258 A HN 1.005 nan 8.150 nan 0.000 0.458 259 F N 1.148 121.064 119.950 -0.057 0.000 2.106 259 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 259 F C 1.945 177.713 175.800 -0.053 0.000 1.082 259 F CA 2.386 60.347 58.000 -0.064 0.000 1.244 259 F CB -0.520 38.412 39.000 -0.114 0.000 0.997 259 F HN 0.407 nan 8.300 nan 0.000 0.486 260 D N -0.151 120.109 120.400 -0.234 0.000 2.077 260 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 260 D C 2.452 178.614 176.300 -0.230 0.000 0.986 260 D CA 1.337 55.141 54.000 -0.327 0.000 0.829 260 D CB -0.137 40.568 40.800 -0.158 0.000 0.983 260 D HN 0.338 nan 8.370 nan 0.000 0.453 261 R N 0.434 120.862 120.500 -0.120 0.000 2.112 261 R HA -0.154 4.185 4.340 -0.000 0.000 0.242 261 R C 2.478 178.721 176.300 -0.094 0.000 1.137 261 R CA 1.244 57.295 56.100 -0.081 0.000 0.944 261 R CB -0.792 29.488 30.300 -0.033 0.000 0.857 261 R HN 0.141 nan 8.270 nan 0.000 0.435 262 V N 1.756 121.615 119.914 -0.092 0.000 2.233 262 V HA -0.274 3.845 4.120 -0.000 0.000 0.247 262 V C 2.368 178.394 176.094 -0.115 0.000 1.050 262 V CA 1.938 64.194 62.300 -0.072 0.000 1.010 262 V CB -0.746 31.065 31.823 -0.020 0.000 0.637 262 V HN 0.231 nan 8.190 nan 0.000 0.444 263 L N 0.914 121.997 121.223 -0.233 0.000 1.997 263 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 263 L C 2.489 179.272 176.870 -0.146 0.000 1.074 263 L CA 2.607 57.303 54.840 -0.240 0.000 0.763 263 L CB -1.089 40.670 42.059 -0.499 0.000 0.890 263 L HN 0.266 nan 8.230 nan 0.000 0.434 264 A N -1.512 121.218 122.820 -0.150 0.000 1.892 264 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 264 A C 2.355 179.894 177.584 -0.074 0.000 1.188 264 A CA 2.377 54.355 52.037 -0.099 0.000 0.631 264 A CB -1.154 17.789 19.000 -0.094 0.000 0.822 264 A HN 0.592 nan 8.150 nan 0.000 0.447 265 S N -0.316 115.341 115.700 -0.071 0.000 2.354 265 S HA -0.214 4.256 4.470 -0.000 0.000 0.219 265 S C 2.055 176.625 174.600 -0.051 0.000 1.035 265 S CA 1.550 59.718 58.200 -0.054 0.000 1.037 265 S CB -0.449 62.723 63.200 -0.045 0.000 0.956 265 S HN 0.631 nan 8.310 nan 0.000 0.428 266 R N 0.892 121.364 120.500 -0.047 0.000 2.112 266 R HA -0.113 4.226 4.340 -0.000 0.000 0.242 266 R C 2.336 178.613 176.300 -0.038 0.000 1.137 266 R CA 1.532 57.610 56.100 -0.037 0.000 0.944 266 R CB -0.817 29.471 30.300 -0.021 0.000 0.857 266 R HN 0.367 nan 8.270 nan 0.000 0.435 267 L N -0.392 120.807 121.223 -0.040 0.000 2.141 267 L HA -0.081 4.258 4.340 -0.000 0.000 0.209 267 L C 2.565 179.409 176.870 -0.042 0.000 1.094 267 L CA 1.305 56.124 54.840 -0.034 0.000 0.763 267 L CB -0.752 41.291 42.059 -0.027 0.000 0.908 267 L HN 0.420 nan 8.230 nan 0.000 0.437 268 G N -0.411 108.360 108.800 -0.049 0.000 2.394 268 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 268 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 268 G C 1.806 176.672 174.900 -0.056 0.000 1.176 268 G CA 0.705 45.774 45.100 -0.052 0.000 0.786 268 G HN 0.424 nan 8.290 nan 0.000 0.533 269 A N 1.067 123.853 122.820 -0.057 0.000 1.858 269 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 269 A C 2.322 179.860 177.584 -0.076 0.000 1.190 269 A CA 2.237 54.234 52.037 -0.068 0.000 0.617 269 A CB -0.450 18.509 19.000 -0.069 0.000 0.827 269 A HN 0.308 nan 8.150 nan 0.000 0.443 270 R N 0.420 120.882 120.500 -0.063 0.000 2.200 270 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 270 R C 1.879 178.139 176.300 -0.067 0.000 1.127 270 R CA 1.685 57.748 56.100 -0.062 0.000 0.989 270 R CB -0.879 29.393 30.300 -0.047 0.000 0.869 270 R HN 0.412 nan 8.270 nan 0.000 0.459 271 A N -0.473 122.308 122.820 -0.065 0.000 1.898 271 A HA -0.045 4.274 4.320 -0.000 0.000 0.216 271 A C 2.229 179.767 177.584 -0.076 0.000 1.181 271 A CA 1.543 53.540 52.037 -0.066 0.000 0.620 271 A CB -0.475 18.488 19.000 -0.062 0.000 0.819 271 A HN 0.176 nan 8.150 nan 0.000 0.442 272 V N 0.102 119.962 119.914 -0.090 0.000 2.379 272 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 272 V C 2.356 178.361 176.094 -0.149 0.000 1.044 272 V CA 2.027 64.259 62.300 -0.114 0.000 1.036 272 V CB -0.785 30.960 31.823 -0.130 0.000 0.664 272 V HN 0.608 nan 8.190 nan 0.000 0.453 273 E N 0.045 120.153 120.200 -0.154 0.000 2.085 273 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 273 E C 2.264 178.808 176.600 -0.093 0.000 0.994 273 E CA 1.338 57.651 56.400 -0.145 0.000 0.801 273 E CB -0.173 29.466 29.700 -0.101 0.000 0.743 273 E HN 0.490 nan 8.360 nan 0.000 0.453 274 L N 0.649 121.826 121.223 -0.076 0.000 1.976 274 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 274 L C 2.607 179.444 176.870 -0.055 0.000 1.071 274 L CA 1.087 55.893 54.840 -0.057 0.000 0.746 274 L CB -0.592 41.435 42.059 -0.052 0.000 0.890 274 L HN 0.224 nan 8.230 nan 0.000 0.432 275 L N -0.271 120.915 121.223 -0.061 0.000 2.051 275 L HA -0.302 4.037 4.340 -0.000 0.000 0.214 275 L C 2.548 179.383 176.870 -0.057 0.000 1.076 275 L CA 1.472 56.279 54.840 -0.056 0.000 0.758 275 L CB -0.576 41.448 42.059 -0.059 0.000 0.890 275 L HN 0.351 nan 8.230 nan 0.000 0.433 276 L N -0.939 120.243 121.223 -0.068 0.000 2.109 276 L HA -0.138 4.201 4.340 -0.000 0.000 0.207 276 L C 1.748 178.597 176.870 -0.035 0.000 1.086 276 L CA 0.748 55.556 54.840 -0.054 0.000 0.760 276 L CB -0.453 41.562 42.059 -0.073 0.000 0.910 276 L HN 0.156 nan 8.230 nan 0.000 0.437 277 E N 0.420 120.598 120.200 -0.037 0.000 2.405 277 E HA 0.024 4.373 4.350 -0.000 0.000 0.194 277 E C 1.444 178.031 176.600 -0.022 0.000 1.149 277 E CA 0.602 56.989 56.400 -0.023 0.000 0.933 277 E CB -0.396 29.290 29.700 -0.022 0.000 1.028 277 E HN 0.447 nan 8.360 nan 0.000 0.487 278 G N 0.456 109.239 108.800 -0.028 0.000 2.270 278 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.268 278 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.268 278 G C 0.648 175.532 174.900 -0.025 0.000 0.982 278 G CA 0.844 45.927 45.100 -0.028 0.000 0.628 278 G HN 0.183 nan 8.290 nan 0.000 0.544 279 K N 0.822 121.208 120.400 -0.023 0.000 2.213 279 K HA 0.530 4.850 4.320 -0.000 0.000 0.243 279 K C 0.957 177.546 176.600 -0.018 0.000 1.085 279 K CA 0.750 57.026 56.287 -0.018 0.000 0.818 279 K CB -0.405 32.083 32.500 -0.020 0.000 1.106 279 K HN 1.357 nan 8.250 nan 0.000 0.520 280 G N -3.372 105.421 108.800 -0.011 0.000 2.349 280 G HA2 0.363 4.322 3.960 -0.000 0.000 0.294 280 G HA3 0.363 4.322 3.960 -0.000 0.000 0.294 280 G C 0.267 175.168 174.900 0.002 0.000 1.380 280 G CA 0.491 45.588 45.100 -0.005 0.000 0.811 280 G HN 0.714 nan 8.290 nan 0.000 0.519 281 G N -0.784 108.021 108.800 0.009 0.000 2.271 281 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.283 281 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.283 281 G C 0.894 175.798 174.900 0.006 0.000 1.002 281 G CA 1.780 46.887 45.100 0.010 0.000 0.701 281 G HN 0.634 nan 8.290 nan 0.000 0.528 282 R N -0.647 119.849 120.500 -0.006 0.000 2.527 282 R HA 0.694 5.034 4.340 -0.000 0.000 0.236 282 R C 0.515 176.794 176.300 -0.036 0.000 1.257 282 R CA 0.458 56.559 56.100 0.001 0.000 1.088 282 R CB 0.351 30.645 30.300 -0.009 0.000 1.396 282 R HN 0.946 nan 8.270 nan 0.000 0.571 283 C N -1.785 117.509 119.300 -0.011 0.000 3.135 283 C HA 0.318 4.777 4.460 -0.000 0.000 0.428 283 C C 0.060 175.064 174.990 0.024 0.000 0.972 283 C CA -1.359 57.642 59.018 -0.029 0.000 1.218 283 C CB -0.369 27.375 27.740 0.007 0.000 1.595 283 C HN 0.659 nan 8.230 nan 0.000 0.576 284 V N 1.857 121.769 119.914 -0.004 0.000 3.133 284 V HA 1.011 5.131 4.120 -0.000 0.000 0.305 284 V C 0.644 176.763 176.094 0.042 0.000 1.084 284 V CA 1.010 63.304 62.300 -0.010 0.000 1.089 284 V CB 0.872 32.680 31.823 -0.025 0.000 1.073 284 V HN 2.270 nan 8.190 nan 0.000 0.477 285 G N 0.969 109.780 108.800 0.019 0.000 2.368 285 G HA2 0.476 4.436 3.960 -0.000 0.000 0.293 285 G HA3 0.476 4.436 3.960 -0.000 0.000 0.293 285 G C -1.798 173.127 174.900 0.041 0.000 1.467 285 G CA -0.488 44.644 45.100 0.053 0.000 0.804 285 G HN 1.095 nan 8.290 nan 0.000 0.535 286 I N 0.335 120.947 120.570 0.071 0.000 2.362 286 I HA 0.592 4.761 4.170 -0.000 0.000 0.289 286 I C -0.777 175.377 176.117 0.062 0.000 0.994 286 I CA -0.700 60.652 61.300 0.088 0.000 1.158 286 I CB 1.429 39.532 38.000 0.171 0.000 1.315 286 I HN 0.513 nan 8.210 nan 0.000 0.451 287 Q N 6.756 126.589 119.800 0.056 0.000 2.274 287 Q HA 0.377 4.716 4.340 -0.000 0.000 0.268 287 Q C -0.790 175.237 176.000 0.045 0.000 1.015 287 Q CA -0.873 54.953 55.803 0.040 0.000 0.775 287 Q CB 1.677 30.461 28.738 0.076 0.000 1.256 287 Q HN 0.673 nan 8.270 nan 0.000 0.442 288 N N 2.652 121.372 118.700 0.034 0.000 2.727 288 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 288 N C -0.340 175.207 175.510 0.061 0.000 1.040 288 N CA 1.119 54.195 53.050 0.044 0.000 0.712 288 N CB -1.147 37.362 38.487 0.037 0.000 0.912 288 N HN 1.087 nan 8.380 nan 0.000 0.545 289 N N -1.623 117.131 118.700 0.089 0.000 2.678 289 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 289 N C -0.986 174.574 175.510 0.084 0.000 1.136 289 N CA 1.133 54.246 53.050 0.106 0.000 0.757 289 N CB -0.073 38.467 38.487 0.088 0.000 1.135 289 N HN 0.425 nan 8.380 nan 0.000 0.565 290 Q N 0.385 120.226 119.800 0.069 0.000 2.345 290 Q HA 0.375 4.715 4.340 -0.000 0.000 0.268 290 Q C -0.215 175.808 176.000 0.038 0.000 1.054 290 Q CA -0.529 55.303 55.803 0.047 0.000 0.835 290 Q CB 1.683 30.441 28.738 0.034 0.000 1.339 290 Q HN 0.236 nan 8.270 nan 0.000 0.447 291 L N 2.772 124.009 121.223 0.022 0.000 2.363 291 L HA 0.198 4.538 4.340 -0.000 0.000 0.286 291 L C 0.497 177.349 176.870 -0.031 0.000 1.106 291 L CA -0.447 54.395 54.840 0.004 0.000 0.859 291 L CB 0.131 42.189 42.059 -0.001 0.000 1.223 291 L HN 0.390 nan 8.230 nan 0.000 0.446 292 V N 0.526 120.404 119.914 -0.060 0.000 3.438 292 V HA 0.812 4.932 4.120 -0.000 0.000 0.298 292 V C -0.917 175.043 176.094 -0.223 0.000 1.148 292 V CA -0.655 61.553 62.300 -0.154 0.000 0.994 292 V CB 2.047 33.742 31.823 -0.212 0.000 1.236 292 V HN 0.792 nan 8.190 nan 0.000 0.455 293 D N -1.596 118.561 120.400 -0.404 0.000 2.521 293 D HA 0.423 5.063 4.640 -0.000 0.000 0.195 293 D C -0.937 175.140 176.300 -0.373 0.000 1.286 293 D CA -0.492 53.320 54.000 -0.313 0.000 0.854 293 D CB 0.347 41.064 40.800 -0.138 0.000 1.723 293 D HN 0.727 nan 8.370 nan 0.000 0.550 294 H N 0.558 119.651 119.070 0.039 0.000 2.858 294 H HA 0.565 5.121 4.556 -0.000 0.000 0.318 294 H C -0.859 174.494 175.328 0.042 0.000 1.419 294 H CA -0.784 55.287 56.048 0.039 0.000 1.373 294 H CB 1.213 31.004 29.762 0.048 0.000 1.915 294 H HN 0.560 nan 8.280 nan 0.000 0.704 295 D N -0.198 120.316 120.400 0.190 0.000 2.256 295 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 295 D C 1.118 177.498 176.300 0.133 0.000 1.093 295 D CA -0.393 53.675 54.000 0.113 0.000 0.882 295 D CB 0.711 41.557 40.800 0.078 0.000 1.185 295 D HN 0.370 nan 8.370 nan 0.000 0.437 296 I N 2.571 123.212 120.570 0.118 0.000 3.102 296 I HA -0.167 4.003 4.170 -0.000 0.000 0.278 296 I C 1.529 177.730 176.117 0.140 0.000 1.316 296 I CA 0.353 61.758 61.300 0.175 0.000 1.425 296 I CB -0.508 37.571 38.000 0.132 0.000 1.073 296 I HN 0.405 nan 8.210 nan 0.000 0.503 297 A N 1.737 124.611 122.820 0.090 0.000 2.179 297 A HA -0.058 4.262 4.320 -0.000 0.000 0.224 297 A C 2.129 179.738 177.584 0.041 0.000 1.759 297 A CA 0.557 52.627 52.037 0.057 0.000 0.688 297 A CB -0.749 18.272 19.000 0.036 0.000 1.342 297 A HN 0.443 nan 8.150 nan 0.000 0.543 298 E N 0.544 120.761 120.200 0.029 0.000 2.301 298 E HA -0.200 4.149 4.350 -0.000 0.000 0.202 298 E C 1.689 178.273 176.600 -0.027 0.000 1.017 298 E CA 1.407 57.807 56.400 0.001 0.000 0.831 298 E CB -0.445 29.256 29.700 0.001 0.000 0.742 298 E HN 0.466 nan 8.360 nan 0.000 0.491 299 A N 2.025 124.845 122.820 0.000 0.000 1.826 299 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 299 A C 2.230 179.800 177.584 -0.023 0.000 1.212 299 A CA 0.957 52.977 52.037 -0.029 0.000 0.605 299 A CB -0.542 18.503 19.000 0.075 0.000 0.861 299 A HN 0.229 nan 8.150 nan 0.000 0.447 300 L N -0.056 121.174 121.223 0.011 0.000 2.270 300 L HA -0.243 4.097 4.340 -0.000 0.000 0.217 300 L C 2.850 179.712 176.870 -0.013 0.000 1.107 300 L CA 1.877 56.713 54.840 -0.007 0.000 0.772 300 L CB -1.786 40.285 42.059 0.021 0.000 0.902 300 L HN 0.511 nan 8.230 nan 0.000 0.439 301 A N -0.752 122.060 122.820 -0.013 0.000 2.019 301 A HA -0.156 4.163 4.320 -0.000 0.000 0.219 301 A C 1.525 179.093 177.584 -0.026 0.000 1.164 301 A CA 0.671 52.698 52.037 -0.017 0.000 0.644 301 A CB -0.545 18.445 19.000 -0.017 0.000 0.805 301 A HN 0.537 nan 8.150 nan 0.000 0.449 302 N N -0.794 117.884 118.700 -0.037 0.000 2.327 302 N HA 0.318 5.058 4.740 -0.000 0.000 0.257 302 N C -0.391 175.103 175.510 -0.026 0.000 1.281 302 N CA -0.204 52.822 53.050 -0.041 0.000 0.942 302 N CB 0.353 38.803 38.487 -0.062 0.000 1.199 302 N HN 0.252 nan 8.380 nan 0.000 0.532 303 K N 0.552 120.941 120.400 -0.018 0.000 2.501 303 K HA 0.109 4.429 4.320 -0.000 0.000 0.252 303 K C -1.475 175.140 176.600 0.025 0.000 0.934 303 K CA -0.641 55.646 56.287 0.000 0.000 0.797 303 K CB 1.091 33.582 32.500 -0.015 0.000 1.270 303 K HN 0.557 nan 8.250 nan 0.000 0.431 304 H N 1.558 120.595 119.070 -0.055 0.000 2.764 304 H HA 0.253 4.808 4.556 -0.000 0.000 0.341 304 H C -1.174 174.131 175.328 -0.039 0.000 1.072 304 H CA 0.750 56.763 56.048 -0.058 0.000 1.444 304 H CB 0.716 30.437 29.762 -0.069 0.000 1.458 304 H HN 0.619 nan 8.280 nan 0.000 0.572 305 T N 4.324 118.555 114.554 -0.538 0.000 3.105 305 T HA 0.401 4.751 4.350 -0.000 0.000 0.321 305 T C -0.044 174.437 174.700 -0.365 0.000 1.135 305 T CA -0.759 61.078 62.100 -0.440 0.000 1.053 305 T CB 0.534 69.292 68.868 -0.182 0.000 1.133 305 T HN 0.673 nan 8.240 nan 0.000 0.463 306 I N -0.749 119.656 120.570 -0.275 0.000 3.194 306 I HA 0.558 4.728 4.170 -0.000 0.000 0.283 306 I C 0.131 176.247 176.117 -0.003 0.000 1.199 306 I CA -0.136 61.131 61.300 -0.054 0.000 1.328 306 I CB 0.265 38.291 38.000 0.043 0.000 1.404 306 I HN 0.654 nan 8.210 nan 0.000 0.618 307 D N 2.223 122.665 120.400 0.070 0.000 2.428 307 D HA 0.124 4.763 4.640 -0.000 0.000 0.221 307 D C 0.752 177.087 176.300 0.058 0.000 1.123 307 D CA -0.247 53.783 54.000 0.052 0.000 0.869 307 D CB 0.841 41.680 40.800 0.066 0.000 1.032 307 D HN 0.536 nan 8.370 nan 0.000 0.506 308 Q N 2.781 122.604 119.800 0.039 0.000 2.096 308 Q HA -0.253 4.086 4.340 -0.000 0.000 0.208 308 Q C 1.639 177.693 176.000 0.089 0.000 0.993 308 Q CA 1.253 57.092 55.803 0.059 0.000 0.862 308 Q CB -0.227 28.518 28.738 0.011 0.000 0.915 308 Q HN 0.426 nan 8.270 nan 0.000 0.416 309 R N 0.444 120.974 120.500 0.050 0.000 2.226 309 R HA -0.103 4.237 4.340 -0.000 0.000 0.246 309 R C 2.002 178.322 176.300 0.032 0.000 1.161 309 R CA 1.514 57.637 56.100 0.039 0.000 0.997 309 R CB -0.221 30.092 30.300 0.022 0.000 0.870 309 R HN 0.312 nan 8.270 nan 0.000 0.465 310 M N -2.218 117.401 119.600 0.032 0.000 2.357 310 M HA -0.018 4.462 4.480 -0.000 0.000 0.266 310 M C 1.606 177.908 176.300 0.003 0.000 1.095 310 M CA 0.942 56.231 55.300 -0.017 0.000 1.156 310 M CB -0.282 32.270 32.600 -0.080 0.000 1.365 310 M HN 0.105 nan 8.290 nan 0.000 0.447 311 Y N 1.545 121.823 120.300 -0.037 0.000 2.114 311 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 311 Y C 2.428 178.318 175.900 -0.017 0.000 1.143 311 Y CA 1.857 59.943 58.100 -0.023 0.000 1.135 311 Y CB -0.503 37.953 38.460 -0.007 0.000 0.980 311 Y HN 0.173 nan 8.280 nan 0.000 0.499 312 A N 0.059 123.020 122.820 0.235 0.000 1.986 312 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 312 A C 2.166 179.754 177.584 0.006 0.000 1.171 312 A CA 1.881 54.001 52.037 0.139 0.000 0.640 312 A CB -1.194 17.872 19.000 0.110 0.000 0.811 312 A HN 0.570 nan 8.150 nan 0.000 0.451 313 L N 0.762 121.972 121.223 -0.023 0.000 2.005 313 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 313 L C 2.746 179.554 176.870 -0.105 0.000 1.072 313 L CA 2.874 57.682 54.840 -0.054 0.000 0.744 313 L CB -1.106 40.921 42.059 -0.053 0.000 0.895 313 L HN 0.515 nan 8.230 nan 0.000 0.433 314 S N -0.951 114.646 115.700 -0.172 0.000 2.420 314 S HA -0.304 4.166 4.470 -0.000 0.000 0.237 314 S C 2.125 176.589 174.600 -0.227 0.000 1.023 314 S CA 1.709 59.773 58.200 -0.228 0.000 0.991 314 S CB -0.517 62.474 63.200 -0.348 0.000 0.792 314 S HN 0.498 nan 8.310 nan 0.000 0.488 315 K N 1.135 121.396 120.400 -0.231 0.000 2.098 315 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 315 K C 2.204 178.763 176.600 -0.069 0.000 1.051 315 K CA 1.329 57.528 56.287 -0.147 0.000 0.957 315 K CB -0.200 32.249 32.500 -0.084 0.000 0.738 315 K HN 0.612 nan 8.250 nan 0.000 0.447 316 E N 0.248 120.417 120.200 -0.053 0.000 2.047 316 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 316 E C 1.716 178.295 176.600 -0.036 0.000 0.987 316 E CA 1.116 57.497 56.400 -0.031 0.000 0.799 316 E CB -0.114 29.573 29.700 -0.021 0.000 0.752 316 E HN 0.233 nan 8.360 nan 0.000 0.449 317 L N 1.116 122.310 121.223 -0.049 0.000 2.549 317 L HA -0.092 4.248 4.340 -0.000 0.000 0.229 317 L C 2.396 179.238 176.870 -0.046 0.000 1.158 317 L CA 0.120 54.933 54.840 -0.046 0.000 0.842 317 L CB -0.232 41.796 42.059 -0.053 0.000 0.952 317 L HN 0.094 nan 8.230 nan 0.000 0.452 318 S N -0.284 115.386 115.700 -0.050 0.000 2.297 318 S HA 0.052 4.522 4.470 -0.000 0.000 0.200 318 S C 1.239 175.821 174.600 -0.030 0.000 1.011 318 S CA -0.237 57.936 58.200 -0.045 0.000 0.938 318 S CB 0.165 63.334 63.200 -0.052 0.000 0.924 318 S HN 0.061 nan 8.310 nan 0.000 0.504 319 I N 0.000 120.558 120.570 -0.020 0.000 2.984 319 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 319 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 319 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 319 I HN 0.000 nan 8.210 nan 0.000 0.494