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 2voa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKIATFNVN SIRSRLHIVI PWLKENKPDI LCMQETKVEN RKFPEADFHR DATA SEQUENCE IGYHVVFSGS KGRNGVAIAS LEEPEDVSFG LDSEPKDEDR LIRAKIAGID DATA SEQUENCE VINTYVPQGF KIDSEKYQYK LQWLERLYHY LQKTVDFRSF AVWCGDMNVA DATA SEQUENCE PEPIDVHSPD KLKNHVXFHE DARRAYKKIL ELGFVDVLRK IHPNERIYTF DATA SEQUENCE YDYRVKGAIE RGLGWRGDAI LATPPLAERC VDCYADIKPR LAEKPSDHLP DATA SEQUENCE LVAVFDV 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 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.354 55.300 0.090 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 L N 2.002 123.318 121.223 0.155 0.000 2.356 2 L HA 0.753 5.092 4.340 -0.002 0.000 0.277 2 L C -1.308 175.715 176.870 0.254 0.000 0.996 2 L CA -0.060 54.891 54.840 0.185 0.000 0.822 2 L CB 1.842 44.003 42.059 0.170 0.000 1.256 2 L HN 0.839 nan 8.230 nan 0.000 0.413 3 K N 5.955 126.481 120.400 0.211 0.000 2.358 3 K HA 0.654 4.973 4.320 -0.002 0.000 0.260 3 K C -1.630 175.111 176.600 0.236 0.000 0.956 3 K CA -0.498 55.911 56.287 0.205 0.000 0.834 3 K CB 1.069 33.656 32.500 0.145 0.000 1.102 3 K HN 0.715 nan 8.250 nan 0.000 0.431 4 I N 3.269 124.000 120.570 0.268 0.000 2.498 4 I HA 0.490 4.659 4.170 -0.002 0.000 0.290 4 I C -0.601 175.640 176.117 0.208 0.000 1.032 4 I CA -0.752 60.701 61.300 0.254 0.000 1.073 4 I CB 2.085 40.253 38.000 0.280 0.000 1.251 4 I HN 0.707 nan 8.210 nan 0.000 0.426 5 A N 3.653 126.600 122.820 0.212 0.000 2.430 5 A HA 0.897 5.215 4.320 -0.002 0.000 0.300 5 A C -0.712 176.951 177.584 0.133 0.000 1.124 5 A CA -0.629 51.511 52.037 0.172 0.000 0.766 5 A CB 2.173 21.350 19.000 0.296 0.000 1.328 5 A HN 0.552 nan 8.150 nan 0.000 0.424 6 T N 0.189 114.788 114.554 0.075 0.000 2.893 6 T HA 0.652 5.001 4.350 -0.002 0.000 0.293 6 T C -2.134 172.630 174.700 0.106 0.000 1.027 6 T CA -0.266 61.885 62.100 0.085 0.000 0.988 6 T CB 0.766 69.672 68.868 0.064 0.000 1.043 6 T HN 1.093 nan 8.240 nan 0.000 0.461 7 F N 5.363 125.251 119.950 -0.103 0.000 2.722 7 F HA 0.425 4.950 4.527 -0.003 0.000 0.336 7 F C -0.966 174.738 175.800 -0.160 0.000 1.216 7 F CA -1.636 56.268 58.000 -0.160 0.000 1.065 7 F CB 1.330 40.169 39.000 -0.268 0.000 1.325 7 F HN 0.561 nan 8.300 nan 0.000 0.524 8 N N 4.597 123.227 118.700 -0.116 0.000 2.405 8 N HA 0.177 4.916 4.740 -0.002 0.000 0.260 8 N C 0.772 175.901 175.510 -0.635 0.000 1.152 8 N CA 0.263 53.035 53.050 -0.462 0.000 0.948 8 N CB 1.455 39.426 38.487 -0.860 0.000 1.111 8 N HN 0.558 nan 8.380 nan 0.000 0.485 9 V N 1.495 120.994 119.914 -0.692 0.000 3.608 9 V HA 0.130 4.248 4.120 -0.002 0.000 0.269 9 V C 0.745 176.616 176.094 -0.372 0.000 1.245 9 V CA 0.219 62.048 62.300 -0.785 0.000 1.138 9 V CB -1.217 30.223 31.823 -0.639 0.000 0.841 9 V HN 0.821 nan 8.190 nan 0.000 0.451 10 N N 1.266 119.809 118.700 -0.261 0.000 2.667 10 N HA -0.259 4.480 4.740 -0.002 0.000 0.263 10 N C -0.150 175.307 175.510 -0.088 0.000 1.038 10 N CA 1.172 54.157 53.050 -0.108 0.000 0.749 10 N CB -1.713 36.812 38.487 0.062 0.000 0.892 10 N HN 1.415 nan 8.380 nan 0.000 0.546 11 S N -0.252 115.367 115.700 -0.134 0.000 3.285 11 S HA -0.172 4.297 4.470 -0.002 0.000 0.787 11 S C 0.814 175.332 174.600 -0.137 0.000 0.607 11 S CA 0.060 58.191 58.200 -0.114 0.000 1.506 11 S CB -1.378 61.779 63.200 -0.071 0.000 1.010 11 S HN 0.702 nan 8.310 nan 0.000 0.914 12 I N 5.634 126.104 120.570 -0.167 0.000 2.286 12 I HA -0.043 4.126 4.170 -0.002 0.000 0.248 12 I C 2.170 178.175 176.117 -0.187 0.000 1.115 12 I CA 1.873 63.056 61.300 -0.194 0.000 1.392 12 I CB -0.274 37.573 38.000 -0.254 0.000 1.065 12 I HN 0.752 nan 8.210 nan 0.000 0.418 13 R N -0.580 119.808 120.500 -0.187 0.000 2.189 13 R HA 0.002 4.341 4.340 -0.002 0.000 0.223 13 R C 1.786 178.039 176.300 -0.077 0.000 1.092 13 R CA 1.214 57.224 56.100 -0.150 0.000 0.989 13 R CB -0.240 29.974 30.300 -0.143 0.000 0.876 13 R HN 0.280 nan 8.270 nan 0.000 0.457 14 S N -0.319 115.349 115.700 -0.053 0.000 2.577 14 S HA 0.138 4.607 4.470 -0.002 0.000 0.219 14 S C 0.921 175.580 174.600 0.098 0.000 0.962 14 S CA 0.076 58.283 58.200 0.012 0.000 0.921 14 S CB 0.454 63.654 63.200 -0.001 0.000 0.789 14 S HN 0.078 nan 8.310 nan 0.000 0.497 15 R N 0.331 120.836 120.500 0.010 0.000 2.549 15 R HA 0.444 4.782 4.340 -0.002 0.000 0.361 15 R C 1.041 177.237 176.300 -0.173 0.000 0.969 15 R CA 0.049 56.090 56.100 -0.098 0.000 1.158 15 R CB -0.437 29.759 30.300 -0.173 0.000 1.456 15 R HN 0.254 nan 8.270 nan 0.000 0.540 16 L N 1.005 122.183 121.223 -0.074 0.000 2.127 16 L HA -0.209 4.130 4.340 -0.002 0.000 0.211 16 L C 2.101 178.923 176.870 -0.080 0.000 1.089 16 L CA 1.613 56.383 54.840 -0.117 0.000 0.757 16 L CB -0.531 41.455 42.059 -0.122 0.000 0.899 16 L HN 0.440 nan 8.230 nan 0.000 0.434 17 H N -0.733 118.315 119.070 -0.038 0.000 2.521 17 H HA -0.068 4.487 4.556 -0.002 0.000 0.286 17 H C 1.856 177.206 175.328 0.037 0.000 1.034 17 H CA 0.906 56.950 56.048 -0.007 0.000 1.278 17 H CB 0.073 29.832 29.762 -0.005 0.000 1.386 17 H HN 0.291 nan 8.280 nan 0.000 0.567 18 I N 0.637 120.915 120.570 -0.488 0.000 2.685 18 I HA -0.087 4.081 4.170 -0.002 0.000 0.251 18 I C 2.698 178.835 176.117 0.034 0.000 1.102 18 I CA 0.321 61.501 61.300 -0.199 0.000 1.442 18 I CB -0.756 37.134 38.000 -0.182 0.000 1.194 18 I HN 0.096 nan 8.210 nan 0.000 0.448 19 V N 1.687 121.608 119.914 0.011 0.000 2.307 19 V HA -0.222 3.896 4.120 -0.002 0.000 0.245 19 V C 2.586 178.723 176.094 0.072 0.000 1.045 19 V CA 1.397 63.769 62.300 0.120 0.000 1.024 19 V CB -0.336 31.516 31.823 0.047 0.000 0.651 19 V HN 0.197 nan 8.190 nan 0.000 0.449 20 I N 0.163 120.682 120.570 -0.085 0.000 2.142 20 I HA -0.111 4.057 4.170 -0.002 0.000 0.240 20 I C 0.158 176.273 176.117 -0.003 0.000 1.078 20 I CA 1.783 63.006 61.300 -0.128 0.000 1.343 20 I CB -2.814 35.067 38.000 -0.198 0.000 1.046 20 I HN 0.333 nan 8.210 nan 0.000 0.405 21 P HA -0.193 nan 4.420 nan 0.000 0.218 21 P C 1.722 179.077 177.300 0.092 0.000 1.148 21 P CA 1.332 64.467 63.100 0.058 0.000 0.822 21 P CB -0.187 31.553 31.700 0.068 0.000 0.784 22 W N 0.137 121.422 121.300 -0.025 0.000 2.358 22 W HA -0.117 4.542 4.660 -0.002 0.000 0.303 22 W C 1.923 178.435 176.519 -0.012 0.000 1.208 22 W CA 1.250 58.585 57.345 -0.017 0.000 1.274 22 W CB -0.765 28.681 29.460 -0.024 0.000 1.138 22 W HN -0.209 nan 8.180 nan 0.000 0.515 23 L N 0.564 121.898 121.223 0.185 0.000 2.046 23 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 23 L C 2.597 179.457 176.870 -0.017 0.000 1.077 23 L CA 1.489 56.328 54.840 -0.002 0.000 0.747 23 L CB -0.835 41.111 42.059 -0.188 0.000 0.896 23 L HN -0.112 nan 8.230 nan 0.000 0.432 24 K N -0.302 120.105 120.400 0.011 0.000 2.097 24 K HA -0.245 4.074 4.320 -0.002 0.000 0.206 24 K C 2.054 178.633 176.600 -0.036 0.000 1.049 24 K CA 1.605 57.910 56.287 0.030 0.000 0.933 24 K CB 0.013 32.531 32.500 0.030 0.000 0.717 24 K HN 0.166 nan 8.250 nan 0.000 0.442 25 E N 0.932 121.057 120.200 -0.125 0.000 2.051 25 E HA -0.073 4.276 4.350 -0.002 0.000 0.189 25 E C 1.452 177.907 176.600 -0.242 0.000 0.979 25 E CA 1.333 57.629 56.400 -0.172 0.000 0.803 25 E CB 0.085 29.662 29.700 -0.204 0.000 0.761 25 E HN 0.195 nan 8.360 nan 0.000 0.451 26 N N 0.385 118.821 118.700 -0.440 0.000 2.388 26 N HA 0.011 4.750 4.740 -0.002 0.000 0.176 26 N C -0.400 174.970 175.510 -0.234 0.000 1.062 26 N CA 0.483 53.235 53.050 -0.497 0.000 0.895 26 N CB 0.224 38.002 38.487 -1.182 0.000 1.018 26 N HN 0.077 nan 8.380 nan 0.000 0.456 27 K N 0.888 121.223 120.400 -0.108 0.000 3.278 27 K HA -0.130 4.189 4.320 -0.002 0.000 0.270 27 K C -2.517 174.185 176.600 0.170 0.000 0.955 27 K CA 0.104 56.463 56.287 0.120 0.000 0.723 27 K CB -1.251 31.298 32.500 0.082 0.000 1.382 27 K HN 0.362 nan 8.250 nan 0.000 0.461 28 P HA -0.014 nan 4.420 nan 0.000 0.272 28 P C 0.181 177.681 177.300 0.334 0.000 1.223 28 P CA -0.038 63.208 63.100 0.244 0.000 0.784 28 P CB 0.655 32.537 31.700 0.303 0.000 0.923 29 D N 0.804 121.353 120.400 0.248 0.000 2.144 29 D HA -0.014 4.625 4.640 -0.002 0.000 0.200 29 D C 0.681 177.149 176.300 0.280 0.000 0.978 29 D CA 1.514 55.648 54.000 0.223 0.000 0.833 29 D CB 0.282 41.178 40.800 0.159 0.000 0.961 29 D HN 0.376 nan 8.370 nan 0.000 0.470 30 I N 0.731 121.473 120.570 0.286 0.000 2.607 30 I HA 0.202 4.370 4.170 -0.002 0.000 0.290 30 I C -1.352 174.935 176.117 0.283 0.000 1.129 30 I CA -0.845 60.616 61.300 0.270 0.000 1.042 30 I CB 2.955 41.070 38.000 0.190 0.000 1.242 30 I HN -0.216 nan 8.210 nan 0.000 0.421 31 L N 7.188 128.582 121.223 0.284 0.000 2.342 31 L HA 0.579 4.917 4.340 -0.002 0.000 0.276 31 L C -0.821 176.166 176.870 0.196 0.000 0.997 31 L CA -0.083 54.910 54.840 0.256 0.000 0.838 31 L CB 1.070 43.306 42.059 0.295 0.000 1.224 31 L HN 0.641 nan 8.230 nan 0.000 0.416 32 C N 5.841 125.240 119.300 0.165 0.000 2.435 32 C HA 0.646 5.105 4.460 -0.002 0.000 0.375 32 C C 0.344 175.401 174.990 0.112 0.000 1.281 32 C CA -0.495 58.602 59.018 0.132 0.000 1.963 32 C CB 0.011 27.827 27.740 0.127 0.000 2.490 32 C HN 0.808 nan 8.230 nan 0.000 0.557 33 M N 2.680 122.329 119.600 0.082 0.000 2.535 33 M HA 0.454 4.932 4.480 -0.002 0.000 0.314 33 M C -0.763 175.518 176.300 -0.031 0.000 1.153 33 M CA -0.287 55.025 55.300 0.019 0.000 0.924 33 M CB 1.981 34.603 32.600 0.036 0.000 1.710 33 M HN 0.659 nan 8.290 nan 0.000 0.451 34 Q N 0.117 119.828 119.800 -0.149 0.000 2.458 34 Q HA 0.441 4.780 4.340 -0.002 0.000 0.282 34 Q C -0.955 174.791 176.000 -0.423 0.000 1.106 34 Q CA -0.805 54.843 55.803 -0.258 0.000 0.814 34 Q CB 1.444 30.015 28.738 -0.279 0.000 1.425 34 Q HN 0.622 nan 8.270 nan 0.000 0.437 35 E N 0.083 119.924 120.200 -0.598 0.000 2.269 35 E HA -0.262 4.087 4.350 -0.002 0.000 0.223 35 E C 0.157 176.591 176.600 -0.276 0.000 1.244 35 E CA 0.693 56.782 56.400 -0.518 0.000 0.713 35 E CB -1.272 28.064 29.700 -0.607 0.000 1.178 35 E HN 0.879 nan 8.360 nan 0.000 0.370 36 T N -2.050 112.404 114.554 -0.167 0.000 2.881 36 T HA -0.167 4.182 4.350 -0.002 0.000 0.270 36 T C 0.857 175.509 174.700 -0.081 0.000 1.068 36 T CA 1.026 63.081 62.100 -0.076 0.000 1.131 36 T CB -0.159 68.768 68.868 0.098 0.000 0.871 36 T HN 0.401 nan 8.240 nan 0.000 0.479 37 K N 0.225 120.580 120.400 -0.074 0.000 3.257 37 K HA -0.060 4.258 4.320 -0.002 0.000 0.270 37 K C -0.847 175.727 176.600 -0.044 0.000 0.984 37 K CA 0.294 56.545 56.287 -0.060 0.000 0.739 37 K CB -2.029 30.426 32.500 -0.075 0.000 1.351 37 K HN 0.449 nan 8.250 nan 0.000 0.463 38 V N 0.920 120.827 119.914 -0.012 0.000 2.969 38 V HA 0.208 4.327 4.120 -0.002 0.000 0.304 38 V C -0.898 175.217 176.094 0.034 0.000 1.192 38 V CA -0.888 61.407 62.300 -0.009 0.000 0.962 38 V CB 1.904 33.693 31.823 -0.057 0.000 1.045 38 V HN 0.339 nan 8.190 nan 0.000 0.428 39 E N 4.704 124.917 120.200 0.021 0.000 2.383 39 E HA 0.127 4.476 4.350 -0.002 0.000 0.264 39 E C 0.230 176.875 176.600 0.075 0.000 1.050 39 E CA -0.378 56.045 56.400 0.038 0.000 0.896 39 E CB 0.556 30.268 29.700 0.021 0.000 0.982 39 E HN 0.653 nan 8.360 nan 0.000 0.424 40 N N 2.441 121.209 118.700 0.113 0.000 2.060 40 N HA -0.258 4.480 4.740 -0.002 0.000 0.195 40 N C 1.787 177.416 175.510 0.199 0.000 1.028 40 N CA 2.293 55.486 53.050 0.239 0.000 0.861 40 N CB -0.615 38.009 38.487 0.228 0.000 1.029 40 N HN 0.684 nan 8.380 nan 0.000 0.428 41 R N 0.804 121.378 120.500 0.123 0.000 2.285 41 R HA 0.040 4.379 4.340 -0.002 0.000 0.213 41 R C 0.901 177.231 176.300 0.051 0.000 1.068 41 R CA 1.179 57.337 56.100 0.096 0.000 1.004 41 R CB -0.093 30.247 30.300 0.067 0.000 0.873 41 R HN 0.157 nan 8.270 nan 0.000 0.467 42 K N 0.191 120.604 120.400 0.022 0.000 2.387 42 K HA 0.118 4.437 4.320 -0.002 0.000 0.203 42 K C -0.570 175.979 176.600 -0.085 0.000 1.030 42 K CA -0.494 55.778 56.287 -0.026 0.000 1.099 42 K CB 0.347 32.828 32.500 -0.032 0.000 0.863 42 K HN 0.012 nan 8.250 nan 0.000 0.529 43 F N 4.734 124.510 119.950 -0.290 0.000 2.578 43 F HA 0.047 4.573 4.527 -0.002 0.000 0.376 43 F C -1.686 173.896 175.800 -0.365 0.000 1.085 43 F CA -1.943 55.769 58.000 -0.481 0.000 1.260 43 F CB 0.708 39.012 39.000 -1.160 0.000 1.095 43 F HN -0.054 nan 8.300 nan 0.000 0.573 44 P HA 0.015 nan 4.420 nan 0.000 0.230 44 P C -0.264 177.050 177.300 0.023 0.000 1.791 44 P CA 0.076 63.021 63.100 -0.258 0.000 1.020 44 P CB -0.232 31.288 31.700 -0.300 0.000 1.977 45 E N 0.903 121.179 120.200 0.127 0.000 2.150 45 E HA -0.133 4.215 4.350 -0.002 0.000 0.193 45 E C 1.868 178.391 176.600 -0.128 0.000 0.985 45 E CA 0.817 57.301 56.400 0.140 0.000 0.814 45 E CB -0.659 29.088 29.700 0.079 0.000 0.752 45 E HN 0.251 nan 8.360 nan 0.000 0.466 46 A N 1.802 124.565 122.820 -0.096 0.000 1.940 46 A HA -0.247 4.072 4.320 -0.002 0.000 0.219 46 A C 1.544 179.148 177.584 0.033 0.000 1.176 46 A CA 1.925 53.932 52.037 -0.050 0.000 0.631 46 A CB -0.599 18.414 19.000 0.022 0.000 0.814 46 A HN 0.253 nan 8.150 nan 0.000 0.446 47 D N -1.177 119.234 120.400 0.018 0.000 2.178 47 D HA -0.101 4.538 4.640 -0.002 0.000 0.201 47 D C 1.367 177.613 176.300 -0.090 0.000 0.980 47 D CA 1.251 55.209 54.000 -0.070 0.000 0.842 47 D CB -0.253 40.428 40.800 -0.199 0.000 0.948 47 D HN 0.555 nan 8.370 nan 0.000 0.472 48 F N -0.040 119.947 119.950 0.062 0.000 2.179 48 F HA -0.028 4.498 4.527 -0.002 0.000 0.292 48 F C 2.355 178.327 175.800 0.286 0.000 1.089 48 F CA 0.768 58.877 58.000 0.182 0.000 1.295 48 F CB -0.361 38.780 39.000 0.235 0.000 1.041 48 F HN 0.031 nan 8.300 nan 0.000 0.487 49 H N 0.451 119.721 119.070 0.334 0.000 2.353 49 H HA -0.083 4.471 4.556 -0.002 0.000 0.298 49 H C 2.169 177.573 175.328 0.127 0.000 1.103 49 H CA 1.251 57.407 56.048 0.181 0.000 1.293 49 H CB -0.551 29.294 29.762 0.138 0.000 1.372 49 H HN 0.161 nan 8.280 nan 0.000 0.501 50 R N 0.586 121.233 120.500 0.245 0.000 2.193 50 R HA -0.037 4.302 4.340 -0.002 0.000 0.229 50 R C 1.586 177.961 176.300 0.126 0.000 1.110 50 R CA 1.332 57.518 56.100 0.144 0.000 0.988 50 R CB -0.164 30.192 30.300 0.093 0.000 0.871 50 R HN 0.465 nan 8.270 nan 0.000 0.458 51 I N -4.029 116.645 120.570 0.172 0.000 3.914 51 I HA 0.421 4.590 4.170 -0.002 0.000 0.333 51 I C 0.597 176.870 176.117 0.259 0.000 1.449 51 I CA 0.129 61.545 61.300 0.193 0.000 1.135 51 I CB 0.896 39.003 38.000 0.178 0.000 1.073 51 I HN 0.068 nan 8.210 nan 0.000 0.401 52 G N 0.754 109.671 108.800 0.195 0.000 2.132 52 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.228 52 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.228 52 G C -0.436 174.435 174.900 -0.049 0.000 1.000 52 G CA -0.210 44.917 45.100 0.045 0.000 0.693 52 G HN 0.462 nan 8.290 nan 0.000 0.515 53 Y N 0.372 120.771 120.300 0.165 0.000 2.352 53 Y HA 0.605 5.153 4.550 -0.003 0.000 0.339 53 Y C 1.063 177.098 175.900 0.225 0.000 0.992 53 Y CA -0.835 57.408 58.100 0.237 0.000 1.100 53 Y CB 1.105 39.807 38.460 0.404 0.000 1.192 53 Y HN 0.325 nan 8.280 nan 0.000 0.458 54 H N 0.957 120.227 119.070 0.333 0.000 2.690 54 H HA 0.449 5.004 4.556 -0.002 0.000 0.365 54 H C -0.735 174.771 175.328 0.297 0.000 1.142 54 H CA 0.003 56.228 56.048 0.295 0.000 1.417 54 H CB 1.086 30.938 29.762 0.149 0.000 1.446 54 H HN 0.387 nan 8.280 nan 0.000 0.599 55 V N 3.691 123.818 119.914 0.356 0.000 2.711 55 V HA 0.420 4.539 4.120 -0.002 0.000 0.304 55 V C -1.102 175.050 176.094 0.096 0.000 1.097 55 V CA -0.667 61.696 62.300 0.105 0.000 0.906 55 V CB 1.648 33.321 31.823 -0.250 0.000 1.015 55 V HN 0.683 nan 8.190 nan 0.000 0.427 56 V N 4.736 124.636 119.914 -0.024 0.000 2.769 56 V HA 0.937 5.056 4.120 -0.002 0.000 0.312 56 V C -0.785 175.177 176.094 -0.221 0.000 1.058 56 V CA -0.699 61.471 62.300 -0.217 0.000 0.952 56 V CB 1.501 33.258 31.823 -0.110 0.000 1.019 56 V HN 1.126 nan 8.190 nan 0.000 0.445 57 F N 0.283 120.079 119.950 -0.256 0.000 2.641 57 F HA 0.858 5.384 4.527 -0.002 0.000 0.308 57 F C -0.496 175.103 175.800 -0.335 0.000 1.105 57 F CA -0.913 56.842 58.000 -0.407 0.000 0.964 57 F CB 1.556 39.950 39.000 -1.009 0.000 1.294 57 F HN 0.645 nan 8.300 nan 0.000 0.442 58 S N 0.983 116.627 115.700 -0.093 0.000 2.720 58 S HA 0.833 5.302 4.470 -0.002 0.000 0.278 58 S C -0.738 173.819 174.600 -0.071 0.000 1.172 58 S CA 0.152 58.174 58.200 -0.295 0.000 1.019 58 S CB 0.942 63.882 63.200 -0.433 0.000 1.049 58 S HN 1.639 nan 8.310 nan 0.000 0.483 59 G N 2.146 110.921 108.800 -0.042 0.000 2.632 59 G HA2 0.608 4.566 3.960 -0.002 0.000 0.292 59 G HA3 0.608 4.566 3.960 -0.002 0.000 0.292 59 G C -1.300 173.604 174.900 0.006 0.000 1.465 59 G CA -0.451 44.658 45.100 0.014 0.000 0.824 59 G HN 0.665 nan 8.290 nan 0.000 0.509 60 S N -0.907 114.799 115.700 0.010 0.000 2.759 60 S HA 0.565 5.033 4.470 -0.002 0.000 0.310 60 S C 0.040 174.643 174.600 0.005 0.000 1.123 60 S CA -0.785 57.418 58.200 0.006 0.000 0.959 60 S CB 1.583 64.784 63.200 0.002 0.000 1.172 60 S HN 0.713 nan 8.310 nan 0.000 0.539 61 K N 0.368 120.767 120.400 -0.001 0.000 2.491 61 K HA 0.244 4.562 4.320 -0.002 0.000 0.279 61 K C 1.148 177.740 176.600 -0.012 0.000 1.026 61 K CA 1.157 57.439 56.287 -0.007 0.000 1.070 61 K CB -0.414 32.080 32.500 -0.009 0.000 0.887 61 K HN 0.860 nan 8.250 nan 0.000 0.481 62 G N 3.633 112.422 108.800 -0.018 0.000 2.304 62 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.252 62 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.252 62 G C -0.201 174.685 174.900 -0.023 0.000 1.014 62 G CA 0.730 45.817 45.100 -0.023 0.000 0.619 62 G HN 0.766 nan 8.290 nan 0.000 0.525 63 R N -1.030 119.460 120.500 -0.017 0.000 2.764 63 R HA 0.642 4.980 4.340 -0.002 0.000 0.270 63 R C 0.488 176.789 176.300 0.002 0.000 1.014 63 R CA -0.332 55.762 56.100 -0.010 0.000 0.904 63 R CB 0.478 30.778 30.300 0.001 0.000 1.236 63 R HN 0.164 nan 8.270 nan 0.000 0.466 64 N N -0.247 118.466 118.700 0.022 0.000 1.202 64 N HA -0.242 4.497 4.740 -0.002 0.000 0.108 64 N C 0.062 175.545 175.510 -0.044 0.000 0.816 64 N CA 2.133 55.219 53.050 0.059 0.000 0.848 64 N CB -1.465 37.118 38.487 0.159 0.000 0.972 64 N HN 1.435 nan 8.380 nan 0.000 0.645 65 G N -1.314 107.499 108.800 0.022 0.000 3.055 65 G HA2 0.408 4.367 3.960 -0.002 0.000 0.686 65 G HA3 0.408 4.367 3.960 -0.002 0.000 0.686 65 G C -0.552 174.353 174.900 0.008 0.000 1.087 65 G CA 0.045 45.157 45.100 0.020 0.000 0.779 65 G HN 1.562 nan 8.290 nan 0.000 0.599 66 V N -0.496 119.455 119.914 0.062 0.000 3.007 66 V HA 1.093 5.212 4.120 -0.002 0.000 0.311 66 V C 0.303 176.448 176.094 0.086 0.000 1.120 66 V CA -0.247 62.098 62.300 0.074 0.000 0.980 66 V CB 1.570 33.468 31.823 0.125 0.000 1.033 66 V HN 2.803 nan 8.190 nan 0.000 0.429 67 A N 3.014 125.882 122.820 0.080 0.000 2.606 67 A HA 0.949 5.268 4.320 -0.002 0.000 0.293 67 A C -1.360 176.255 177.584 0.052 0.000 1.082 67 A CA -0.688 51.370 52.037 0.034 0.000 0.685 67 A CB 1.770 20.774 19.000 0.008 0.000 1.284 67 A HN 1.078 nan 8.150 nan 0.000 0.408 68 I N 0.881 121.469 120.570 0.030 0.000 2.478 68 I HA 0.592 4.761 4.170 -0.002 0.000 0.287 68 I C 0.308 176.463 176.117 0.064 0.000 1.042 68 I CA -0.563 60.781 61.300 0.073 0.000 1.067 68 I CB 2.046 40.103 38.000 0.094 0.000 1.233 68 I HN 0.788 nan 8.210 nan 0.000 0.431 69 A N 4.658 127.547 122.820 0.114 0.000 2.306 69 A HA 0.907 5.226 4.320 -0.002 0.000 0.314 69 A C -0.162 177.668 177.584 0.411 0.000 1.164 69 A CA -0.312 51.858 52.037 0.222 0.000 0.822 69 A CB 0.976 20.102 19.000 0.210 0.000 1.130 69 A HN 0.774 nan 8.150 nan 0.000 0.496 70 S N 1.142 117.165 115.700 0.538 0.000 2.565 70 S HA 0.506 4.974 4.470 -0.002 0.000 0.269 70 S C 0.240 175.009 174.600 0.281 0.000 1.153 70 S CA -0.709 57.750 58.200 0.432 0.000 0.835 70 S CB 0.560 63.905 63.200 0.241 0.000 1.122 70 S HN 0.492 nan 8.310 nan 0.000 0.462 71 L N 0.207 121.466 121.223 0.060 0.000 2.109 71 L HA 0.155 4.494 4.340 -0.002 0.000 0.207 71 L C 0.755 177.701 176.870 0.127 0.000 1.086 71 L CA 0.988 55.770 54.840 -0.097 0.000 0.760 71 L CB -0.239 41.739 42.059 -0.136 0.000 0.910 71 L HN 0.639 nan 8.230 nan 0.000 0.437 72 E N 0.659 120.915 120.200 0.094 0.000 2.277 72 E HA 0.110 4.458 4.350 -0.002 0.000 0.274 72 E C -0.608 175.878 176.600 -0.189 0.000 1.022 72 E CA -0.296 56.109 56.400 0.008 0.000 0.853 72 E CB 1.113 30.810 29.700 -0.004 0.000 1.086 72 E HN 0.071 nan 8.360 nan 0.000 0.397 73 E N 3.016 122.930 120.200 -0.478 0.000 2.328 73 E HA 0.092 4.441 4.350 -0.002 0.000 0.265 73 E C -2.146 174.277 176.600 -0.295 0.000 1.057 73 E CA -1.563 54.394 56.400 -0.738 0.000 0.916 73 E CB 0.385 29.727 29.700 -0.597 0.000 0.993 73 E HN 0.016 nan 8.360 nan 0.000 0.446 74 P HA -0.018 nan 4.420 nan 0.000 0.268 74 P C -1.168 176.070 177.300 -0.104 0.000 1.205 74 P CA 0.426 63.466 63.100 -0.100 0.000 0.771 74 P CB 0.596 32.263 31.700 -0.056 0.000 0.858 75 E N 0.955 121.105 120.200 -0.084 0.000 2.320 75 E HA 0.288 4.636 4.350 -0.002 0.000 0.264 75 E C -0.675 175.873 176.600 -0.088 0.000 0.923 75 E CA -0.853 55.497 56.400 -0.083 0.000 0.796 75 E CB 0.747 30.404 29.700 -0.072 0.000 1.262 75 E HN 0.301 nan 8.360 nan 0.000 0.428 76 D N 0.198 120.542 120.400 -0.094 0.000 2.689 76 D HA -0.133 4.506 4.640 -0.002 0.000 0.237 76 D C -0.610 175.605 176.300 -0.142 0.000 1.148 76 D CA 0.537 54.474 54.000 -0.105 0.000 0.656 76 D CB -1.446 39.303 40.800 -0.084 0.000 1.050 76 D HN 0.116 nan 8.370 nan 0.000 0.426 77 V N 0.571 120.371 119.914 -0.191 0.000 2.555 77 V HA 0.402 4.521 4.120 -0.002 0.000 0.286 77 V C 0.974 176.780 176.094 -0.481 0.000 1.044 77 V CA 0.148 62.271 62.300 -0.295 0.000 1.026 77 V CB 1.618 33.261 31.823 -0.299 0.000 0.981 77 V HN 0.439 nan 8.190 nan 0.000 0.480 78 S N 4.613 120.008 115.700 -0.507 0.000 2.599 78 S HA 0.850 5.318 4.470 -0.002 0.000 0.287 78 S C -1.162 173.089 174.600 -0.582 0.000 1.105 78 S CA -0.774 57.085 58.200 -0.569 0.000 0.899 78 S CB 1.859 64.931 63.200 -0.213 0.000 1.100 78 S HN 0.316 nan 8.310 nan 0.000 0.482 79 F N 0.444 120.394 119.950 -0.000 0.000 2.540 79 F HA 0.768 5.294 4.527 -0.002 0.000 0.317 79 F C 0.996 176.788 175.800 -0.013 0.000 1.104 79 F CA 0.103 58.103 58.000 0.000 0.000 0.913 79 F CB 1.996 40.994 39.000 -0.003 0.000 1.170 79 F HN 1.281 nan 8.300 nan 0.000 0.450 80 G N 1.734 110.636 108.800 0.169 0.000 2.829 80 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.628 80 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.628 80 G C -0.940 173.841 174.900 -0.198 0.000 1.412 80 G CA -1.194 43.934 45.100 0.047 0.000 0.864 80 G HN 0.736 nan 8.290 nan 0.000 0.544 81 L N 0.417 121.451 121.223 -0.315 0.000 2.476 81 L HA 0.261 4.600 4.340 -0.002 0.000 0.264 81 L C 1.596 178.299 176.870 -0.279 0.000 1.224 81 L CA 0.289 54.785 54.840 -0.573 0.000 0.821 81 L CB 0.391 42.094 42.059 -0.593 0.000 1.101 81 L HN 0.850 nan 8.230 nan 0.000 0.488 82 D N -1.041 119.251 120.400 -0.181 0.000 2.370 82 D HA 0.030 4.668 4.640 -0.002 0.000 0.230 82 D C 0.011 176.299 176.300 -0.019 0.000 1.143 82 D CA -0.071 53.927 54.000 -0.004 0.000 0.834 82 D CB 0.044 40.924 40.800 0.133 0.000 0.944 82 D HN 0.413 nan 8.370 nan 0.000 0.504 83 S N -1.628 114.035 115.700 -0.062 0.000 2.618 83 S HA 0.516 4.985 4.470 -0.002 0.000 0.277 83 S C -0.687 173.895 174.600 -0.031 0.000 1.138 83 S CA -0.999 57.177 58.200 -0.040 0.000 0.844 83 S CB 2.316 65.488 63.200 -0.047 0.000 1.127 83 S HN -0.123 nan 8.310 nan 0.000 0.474 84 E N 1.707 121.907 120.200 0.000 0.000 2.313 84 E HA 0.535 4.884 4.350 -0.002 0.000 0.276 84 E C -2.476 174.163 176.600 0.065 0.000 1.031 84 E CA -1.623 54.797 56.400 0.032 0.000 0.857 84 E CB 0.339 30.058 29.700 0.031 0.000 1.040 84 E HN 0.485 nan 8.360 nan 0.000 0.408 85 P HA 0.149 nan 4.420 nan 0.000 0.276 85 P C -0.077 177.297 177.300 0.124 0.000 1.243 85 P CA -0.175 63.008 63.100 0.138 0.000 0.768 85 P CB 0.858 32.684 31.700 0.209 0.000 0.856 86 K N 1.016 121.465 120.400 0.082 0.000 2.147 86 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 86 K C -0.118 176.552 176.600 0.117 0.000 1.049 86 K CA 0.721 57.038 56.287 0.051 0.000 0.936 86 K CB -0.339 32.189 32.500 0.047 0.000 0.722 86 K HN 0.498 nan 8.250 nan 0.000 0.446 87 D N 0.894 121.405 120.400 0.186 0.000 2.737 87 D HA -0.168 4.471 4.640 -0.002 0.000 0.238 87 D C 0.258 176.686 176.300 0.214 0.000 1.157 87 D CA 0.728 54.880 54.000 0.253 0.000 0.694 87 D CB -1.065 40.030 40.800 0.492 0.000 1.021 87 D HN 0.405 nan 8.370 nan 0.000 0.420 88 E N 0.096 120.382 120.200 0.144 0.000 2.219 88 E HA -0.216 4.133 4.350 -0.002 0.000 0.198 88 E C 1.431 178.095 176.600 0.108 0.000 0.998 88 E CA 1.427 57.907 56.400 0.134 0.000 0.818 88 E CB 0.029 29.775 29.700 0.077 0.000 0.741 88 E HN 0.558 nan 8.360 nan 0.000 0.477 89 D N -0.272 120.186 120.400 0.097 0.000 2.352 89 D HA -0.089 4.549 4.640 -0.002 0.000 0.232 89 D C 1.130 177.521 176.300 0.152 0.000 1.055 89 D CA 0.346 54.399 54.000 0.088 0.000 0.891 89 D CB -0.032 40.806 40.800 0.063 0.000 0.897 89 D HN 0.082 nan 8.370 nan 0.000 0.529 90 R N -0.765 119.860 120.500 0.209 0.000 2.531 90 R HA 0.401 4.739 4.340 -0.002 0.000 0.316 90 R C -0.209 176.290 176.300 0.331 0.000 0.955 90 R CA -0.231 56.016 56.100 0.245 0.000 1.120 90 R CB 1.370 31.752 30.300 0.138 0.000 1.361 90 R HN 0.109 nan 8.270 nan 0.000 0.534 91 L N 0.987 122.389 121.223 0.300 0.000 2.543 91 L HA 0.563 4.901 4.340 -0.002 0.000 0.265 91 L C -1.838 175.177 176.870 0.242 0.000 0.945 91 L CA -0.738 54.268 54.840 0.277 0.000 0.869 91 L CB 2.252 44.436 42.059 0.208 0.000 1.294 91 L HN -0.019 nan 8.230 nan 0.000 0.405 92 I N 4.634 125.342 120.570 0.231 0.000 2.582 92 I HA 0.576 4.745 4.170 -0.002 0.000 0.292 92 I C -1.309 174.898 176.117 0.150 0.000 1.066 92 I CA -0.524 60.917 61.300 0.235 0.000 1.053 92 I CB 1.784 39.945 38.000 0.269 0.000 1.241 92 I HN 0.795 nan 8.210 nan 0.000 0.421 93 R N 5.874 126.415 120.500 0.070 0.000 2.686 93 R HA 0.903 5.241 4.340 -0.002 0.000 0.283 93 R C -1.961 174.325 176.300 -0.023 0.000 0.978 93 R CA -0.452 55.678 56.100 0.051 0.000 0.897 93 R CB 2.147 32.493 30.300 0.077 0.000 1.192 93 R HN 0.735 nan 8.270 nan 0.000 0.457 94 A N 3.132 125.950 122.820 -0.003 0.000 2.604 94 A HA 0.375 4.694 4.320 -0.002 0.000 0.295 94 A C -1.718 175.856 177.584 -0.017 0.000 1.067 94 A CA -0.857 51.160 52.037 -0.033 0.000 0.683 94 A CB 1.767 20.749 19.000 -0.029 0.000 1.281 94 A HN 0.659 nan 8.150 nan 0.000 0.407 95 K N 1.651 122.030 120.400 -0.035 0.000 2.262 95 K HA 0.641 4.960 4.320 -0.002 0.000 0.282 95 K C -1.407 175.180 176.600 -0.021 0.000 1.066 95 K CA -0.115 56.157 56.287 -0.025 0.000 0.901 95 K CB 0.221 32.697 32.500 -0.040 0.000 1.089 95 K HN 0.565 nan 8.250 nan 0.000 0.476 96 I N 3.531 124.102 120.570 0.002 0.000 2.447 96 I HA 0.218 4.387 4.170 -0.002 0.000 0.287 96 I C 0.169 176.299 176.117 0.021 0.000 1.023 96 I CA -0.685 60.620 61.300 0.009 0.000 1.083 96 I CB 1.882 39.905 38.000 0.039 0.000 1.245 96 I HN 0.861 nan 8.210 nan 0.000 0.434 97 A N 4.656 127.481 122.820 0.010 0.000 2.745 97 A HA -0.096 4.222 4.320 -0.002 0.000 0.296 97 A C 1.466 179.070 177.584 0.034 0.000 1.500 97 A CA 1.113 53.164 52.037 0.024 0.000 0.766 97 A CB -1.847 17.179 19.000 0.044 0.000 1.030 97 A HN 1.939 nan 8.150 nan 0.000 0.489 98 G N -2.643 106.167 108.800 0.017 0.000 2.179 98 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.260 98 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.260 98 G C -0.010 174.915 174.900 0.041 0.000 0.977 98 G CA 0.407 45.517 45.100 0.017 0.000 0.641 98 G HN 1.399 nan 8.290 nan 0.000 0.533 99 I N 1.355 121.955 120.570 0.049 0.000 2.336 99 I HA 0.353 4.522 4.170 -0.002 0.000 0.292 99 I C -0.241 175.894 176.117 0.030 0.000 0.991 99 I CA -1.377 59.957 61.300 0.057 0.000 1.227 99 I CB 1.411 39.430 38.000 0.032 0.000 1.366 99 I HN 0.057 nan 8.210 nan 0.000 0.466 100 D N 6.582 126.997 120.400 0.024 0.000 2.336 100 D HA 0.238 4.877 4.640 -0.002 0.000 0.249 100 D C -0.706 175.621 176.300 0.045 0.000 1.213 100 D CA 0.028 54.035 54.000 0.011 0.000 0.870 100 D CB 0.798 41.584 40.800 -0.023 0.000 1.076 100 D HN 0.160 nan 8.370 nan 0.000 0.483 101 V N 5.427 125.375 119.914 0.057 0.000 2.384 101 V HA 0.406 4.525 4.120 -0.002 0.000 0.287 101 V C 0.173 176.342 176.094 0.125 0.000 1.020 101 V CA -0.773 61.585 62.300 0.097 0.000 0.850 101 V CB 1.304 33.182 31.823 0.092 0.000 0.987 101 V HN 0.365 nan 8.190 nan 0.000 0.436 102 I N 4.575 125.258 120.570 0.188 0.000 2.382 102 I HA 0.433 4.602 4.170 -0.002 0.000 0.286 102 I C -0.214 176.098 176.117 0.324 0.000 1.002 102 I CA -0.240 61.200 61.300 0.234 0.000 1.135 102 I CB 1.618 39.750 38.000 0.220 0.000 1.288 102 I HN 0.511 nan 8.210 nan 0.000 0.448 103 N N 4.732 123.596 118.700 0.273 0.000 2.446 103 N HA 0.500 5.239 4.740 -0.002 0.000 0.265 103 N C -0.872 174.824 175.510 0.311 0.000 0.975 103 N CA -0.414 52.798 53.050 0.269 0.000 0.928 103 N CB 1.189 39.791 38.487 0.191 0.000 1.160 103 N HN 0.680 nan 8.380 nan 0.000 0.495 104 T N 0.751 115.535 114.554 0.384 0.000 2.856 104 T HA 0.357 4.706 4.350 -0.002 0.000 0.283 104 T C -0.950 173.935 174.700 0.308 0.000 1.008 104 T CA -0.653 61.702 62.100 0.424 0.000 0.997 104 T CB 1.197 70.462 68.868 0.662 0.000 0.992 104 T HN 0.373 nan 8.240 nan 0.000 0.454 105 Y N 3.479 123.806 120.300 0.044 0.000 2.712 105 Y HA 0.538 5.087 4.550 -0.002 0.000 0.328 105 Y C -0.746 174.956 175.900 -0.329 0.000 0.995 105 Y CA -1.782 56.255 58.100 -0.106 0.000 1.283 105 Y CB 0.130 38.528 38.460 -0.104 0.000 1.092 105 Y HN 0.678 nan 8.280 nan 0.000 0.519 106 V N 8.369 127.944 119.914 -0.564 0.000 2.740 106 V HA 0.156 4.275 4.120 -0.002 0.000 0.303 106 V C -1.913 173.622 176.094 -0.932 0.000 1.054 106 V CA -1.516 60.306 62.300 -0.796 0.000 1.106 106 V CB 0.482 32.158 31.823 -0.244 0.000 0.957 106 V HN 0.676 nan 8.190 nan 0.000 0.486 107 P HA -0.030 nan 4.420 nan 0.000 0.262 107 P C 0.534 177.627 177.300 -0.344 0.000 1.182 107 P CA 0.325 63.085 63.100 -0.566 0.000 0.761 107 P CB 0.418 31.926 31.700 -0.321 0.000 0.795 108 Q N 3.194 122.827 119.800 -0.279 0.000 2.079 108 Q HA -0.136 4.203 4.340 -0.002 0.000 0.200 108 Q C 1.410 177.415 176.000 0.010 0.000 0.974 108 Q CA 2.198 57.920 55.803 -0.136 0.000 0.840 108 Q CB -0.457 28.222 28.738 -0.098 0.000 0.898 108 Q HN 0.768 nan 8.270 nan 0.000 0.430 109 G N -1.210 107.633 108.800 0.072 0.000 2.238 109 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.217 109 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.217 109 G C 0.483 175.540 174.900 0.263 0.000 0.996 109 G CA 0.411 45.642 45.100 0.219 0.000 0.632 109 G HN 0.415 nan 8.290 nan 0.000 0.503 110 F N 0.104 120.040 119.950 -0.023 0.000 2.537 110 F HA -0.250 4.275 4.527 -0.003 0.000 0.738 110 F C 0.293 176.016 175.800 -0.129 0.000 0.485 110 F CA 2.643 60.603 58.000 -0.065 0.000 0.741 110 F CB -1.166 37.814 39.000 -0.034 0.000 1.603 110 F HN 0.566 nan 8.300 nan 0.000 0.275 111 K N 0.074 120.205 120.400 -0.448 0.000 2.502 111 K HA 0.566 4.885 4.320 -0.002 0.000 0.257 111 K C 0.824 177.173 176.600 -0.419 0.000 0.938 111 K CA -0.115 55.819 56.287 -0.588 0.000 0.819 111 K CB 2.261 34.282 32.500 -0.798 0.000 1.333 111 K HN 0.402 nan 8.250 nan 0.000 0.434 112 I N -1.286 118.924 120.570 -0.600 0.000 2.567 112 I HA -0.188 3.981 4.170 -0.002 0.000 0.257 112 I C 1.053 176.968 176.117 -0.337 0.000 1.184 112 I CA 1.426 62.221 61.300 -0.842 0.000 1.451 112 I CB -0.186 37.176 38.000 -1.063 0.000 1.089 112 I HN 0.582 nan 8.210 nan 0.000 0.441 113 D N 1.591 121.859 120.400 -0.219 0.000 2.328 113 D HA 0.001 4.640 4.640 -0.002 0.000 0.221 113 D C 0.827 177.129 176.300 0.004 0.000 1.072 113 D CA 0.249 54.198 54.000 -0.084 0.000 0.850 113 D CB -0.163 40.583 40.800 -0.090 0.000 0.922 113 D HN 0.531 nan 8.370 nan 0.000 0.516 114 S N -0.388 115.339 115.700 0.046 0.000 2.654 114 S HA 0.248 4.717 4.470 -0.002 0.000 0.283 114 S C 1.040 175.741 174.600 0.168 0.000 1.180 114 S CA -0.619 57.666 58.200 0.142 0.000 1.021 114 S CB 2.655 66.021 63.200 0.276 0.000 1.018 114 S HN -0.096 nan 8.310 nan 0.000 0.532 115 E N 1.484 121.771 120.200 0.144 0.000 2.118 115 E HA -0.172 4.176 4.350 -0.002 0.000 0.195 115 E C 1.576 178.278 176.600 0.170 0.000 0.992 115 E CA 1.781 58.260 56.400 0.131 0.000 0.804 115 E CB -0.335 29.416 29.700 0.084 0.000 0.741 115 E HN 0.740 nan 8.360 nan 0.000 0.458 116 K N -0.889 119.620 120.400 0.181 0.000 2.152 116 K HA -0.205 4.114 4.320 -0.002 0.000 0.206 116 K C 2.135 178.884 176.600 0.247 0.000 1.048 116 K CA 1.414 57.819 56.287 0.197 0.000 0.933 116 K CB -0.396 32.211 32.500 0.178 0.000 0.721 116 K HN 0.248 nan 8.250 nan 0.000 0.447 117 Y N 2.234 122.597 120.300 0.106 0.000 2.200 117 Y HA -0.191 4.359 4.550 -0.001 0.000 0.290 117 Y C 2.328 178.275 175.900 0.078 0.000 1.137 117 Y CA 1.391 59.528 58.100 0.062 0.000 1.163 117 Y CB -0.002 38.456 38.460 -0.003 0.000 0.988 117 Y HN 0.027 nan 8.280 nan 0.000 0.518 118 Q N -1.013 118.840 119.800 0.088 0.000 2.124 118 Q HA -0.246 4.092 4.340 -0.002 0.000 0.202 118 Q C 2.126 178.141 176.000 0.023 0.000 0.977 118 Q CA 1.778 57.587 55.803 0.010 0.000 0.850 118 Q CB -1.088 27.701 28.738 0.085 0.000 0.901 118 Q HN 0.678 nan 8.270 nan 0.000 0.429 119 Y N 1.848 122.150 120.300 0.002 0.000 2.181 119 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 119 Y C 2.443 178.368 175.900 0.041 0.000 1.146 119 Y CA 1.886 60.007 58.100 0.035 0.000 1.164 119 Y CB -0.034 38.451 38.460 0.040 0.000 0.982 119 Y HN 0.042 nan 8.280 nan 0.000 0.515 120 K N 0.099 120.478 120.400 -0.035 0.000 2.032 120 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 120 K C 1.988 178.509 176.600 -0.133 0.000 1.048 120 K CA 1.974 58.193 56.287 -0.114 0.000 0.927 120 K CB -0.415 32.019 32.500 -0.111 0.000 0.712 120 K HN 0.421 nan 8.250 nan 0.000 0.441 121 L N 0.704 121.781 121.223 -0.244 0.000 2.017 121 L HA -0.216 4.122 4.340 -0.002 0.000 0.208 121 L C 2.680 179.496 176.870 -0.090 0.000 1.073 121 L CA 1.465 56.193 54.840 -0.186 0.000 0.745 121 L CB -0.508 41.400 42.059 -0.251 0.000 0.894 121 L HN 0.314 nan 8.230 nan 0.000 0.432 122 Q N -1.206 118.526 119.800 -0.113 0.000 2.124 122 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 122 Q C 2.036 177.965 176.000 -0.118 0.000 0.977 122 Q CA 1.967 57.706 55.803 -0.107 0.000 0.850 122 Q CB -0.255 28.411 28.738 -0.120 0.000 0.901 122 Q HN 0.498 nan 8.270 nan 0.000 0.429 123 W N 0.838 121.918 121.300 -0.368 0.000 2.381 123 W HA -0.121 4.539 4.660 0.000 0.000 0.301 123 W C 1.604 178.042 176.519 -0.135 0.000 1.205 123 W CA 1.141 58.297 57.345 -0.314 0.000 1.285 123 W CB -0.065 29.175 29.460 -0.366 0.000 1.133 123 W HN 0.058 nan 8.180 nan 0.000 0.521 124 L N 0.053 121.404 121.223 0.213 0.000 2.131 124 L HA -0.204 4.134 4.340 -0.002 0.000 0.210 124 L C 2.341 179.256 176.870 0.074 0.000 1.092 124 L CA 1.755 56.708 54.840 0.188 0.000 0.759 124 L CB -0.825 41.352 42.059 0.197 0.000 0.903 124 L HN -0.022 nan 8.230 nan 0.000 0.435 125 E N 0.577 120.792 120.200 0.026 0.000 2.072 125 E HA -0.182 4.167 4.350 -0.002 0.000 0.191 125 E C 2.278 178.934 176.600 0.092 0.000 0.985 125 E CA 1.244 57.666 56.400 0.036 0.000 0.801 125 E CB 0.035 29.756 29.700 0.036 0.000 0.750 125 E HN 0.215 nan 8.360 nan 0.000 0.452 126 R N -0.239 120.250 120.500 -0.020 0.000 2.081 126 R HA -0.120 4.218 4.340 -0.002 0.000 0.235 126 R C 2.394 178.619 176.300 -0.126 0.000 1.131 126 R CA 1.301 57.353 56.100 -0.079 0.000 0.960 126 R CB -0.558 29.573 30.300 -0.282 0.000 0.856 126 R HN 0.246 nan 8.270 nan 0.000 0.436 127 L N 0.239 121.317 121.223 -0.242 0.000 2.083 127 L HA -0.191 4.147 4.340 -0.002 0.000 0.209 127 L C 2.117 178.917 176.870 -0.116 0.000 1.083 127 L CA 1.582 56.268 54.840 -0.257 0.000 0.752 127 L CB -0.738 41.165 42.059 -0.259 0.000 0.899 127 L HN 0.115 nan 8.230 nan 0.000 0.433 128 Y N -0.383 119.805 120.300 -0.187 0.000 2.081 128 Y HA -0.354 4.190 4.550 -0.010 0.000 0.280 128 Y C 2.714 178.481 175.900 -0.222 0.000 1.163 128 Y CA 2.399 60.362 58.100 -0.228 0.000 1.135 128 Y CB -0.357 37.913 38.460 -0.318 0.000 0.970 128 Y HN 0.359 nan 8.280 nan 0.000 0.498 129 H N -1.738 117.330 119.070 -0.004 0.000 2.389 129 H HA -0.178 4.374 4.556 -0.007 0.000 0.299 129 H C 2.015 177.275 175.328 -0.114 0.000 1.081 129 H CA 1.725 57.721 56.048 -0.087 0.000 1.345 129 H CB -0.913 28.873 29.762 0.040 0.000 1.393 129 H HN 0.554 nan 8.280 nan 0.000 0.520 130 Y N 1.635 121.872 120.300 -0.105 0.000 2.145 130 Y HA -0.187 4.362 4.550 -0.002 0.000 0.286 130 Y C 2.413 178.215 175.900 -0.164 0.000 1.145 130 Y CA 1.281 59.292 58.100 -0.148 0.000 1.148 130 Y CB -0.554 37.780 38.460 -0.211 0.000 0.981 130 Y HN -0.005 nan 8.280 nan 0.000 0.507 131 L N 0.051 121.143 121.223 -0.219 0.000 2.109 131 L HA -0.190 4.149 4.340 -0.002 0.000 0.207 131 L C 2.665 179.439 176.870 -0.160 0.000 1.086 131 L CA 1.577 56.278 54.840 -0.231 0.000 0.760 131 L CB -0.704 41.296 42.059 -0.098 0.000 0.910 131 L HN 0.289 nan 8.230 nan 0.000 0.437 132 Q N 0.920 120.573 119.800 -0.246 0.000 2.135 132 Q HA -0.289 4.050 4.340 -0.002 0.000 0.204 132 Q C 2.228 178.147 176.000 -0.135 0.000 0.981 132 Q CA 1.974 57.643 55.803 -0.224 0.000 0.856 132 Q CB 0.049 28.505 28.738 -0.470 0.000 0.902 132 Q HN 0.383 nan 8.270 nan 0.000 0.425 133 K N -0.652 119.646 120.400 -0.171 0.000 2.167 133 K HA -0.072 4.247 4.320 -0.002 0.000 0.203 133 K C 1.626 178.113 176.600 -0.188 0.000 1.052 133 K CA 1.648 57.845 56.287 -0.149 0.000 0.956 133 K CB 0.133 32.554 32.500 -0.133 0.000 0.735 133 K HN 0.324 nan 8.250 nan 0.000 0.451 134 T N -2.587 111.793 114.554 -0.290 0.000 2.985 134 T HA 0.231 4.579 4.350 -0.002 0.000 0.254 134 T C 0.336 174.871 174.700 -0.275 0.000 1.021 134 T CA -0.493 61.412 62.100 -0.325 0.000 0.957 134 T CB 0.460 68.998 68.868 -0.551 0.000 1.047 134 T HN -0.120 nan 8.240 nan 0.000 0.511 135 V N 3.083 122.837 119.914 -0.267 0.000 2.465 135 V HA 0.439 4.557 4.120 -0.002 0.000 0.279 135 V C -0.392 175.487 176.094 -0.358 0.000 1.045 135 V CA -0.894 61.184 62.300 -0.370 0.000 0.938 135 V CB 1.312 32.781 31.823 -0.589 0.000 0.986 135 V HN 0.394 nan 8.190 nan 0.000 0.467 136 D N 3.472 123.677 120.400 -0.324 0.000 2.347 136 D HA 0.254 4.892 4.640 -0.002 0.000 0.235 136 D C 0.389 176.523 176.300 -0.275 0.000 1.149 136 D CA -0.270 53.612 54.000 -0.196 0.000 0.850 136 D CB 0.820 41.540 40.800 -0.133 0.000 1.061 136 D HN 0.366 nan 8.370 nan 0.000 0.487 137 F N 2.089 121.961 119.950 -0.131 0.000 2.748 137 F HA 0.131 4.659 4.527 0.001 0.000 0.299 137 F C 2.110 177.864 175.800 -0.077 0.000 1.154 137 F CA 0.251 58.164 58.000 -0.144 0.000 1.446 137 F CB 0.223 39.105 39.000 -0.196 0.000 1.112 137 F HN 0.270 nan 8.300 nan 0.000 0.584 138 R N -0.315 120.218 120.500 0.054 0.000 2.317 138 R HA 0.122 4.461 4.340 -0.002 0.000 0.208 138 R C 0.836 177.119 176.300 -0.029 0.000 0.914 138 R CA 0.329 56.441 56.100 0.021 0.000 1.060 138 R CB -0.058 30.242 30.300 -0.000 0.000 1.015 138 R HN 0.228 nan 8.270 nan 0.000 0.498 139 S N -0.422 115.247 115.700 -0.053 0.000 2.747 139 S HA 0.387 4.855 4.470 -0.002 0.000 0.300 139 S C -0.077 174.567 174.600 0.074 0.000 1.121 139 S CA -0.804 57.341 58.200 -0.091 0.000 0.995 139 S CB 0.852 63.983 63.200 -0.115 0.000 1.113 139 S HN 0.093 nan 8.310 nan 0.000 0.547 140 F N 1.385 121.279 119.950 -0.093 0.000 2.438 140 F HA 0.534 5.059 4.527 -0.003 0.000 0.360 140 F C 0.856 176.589 175.800 -0.113 0.000 1.118 140 F CA -0.415 57.520 58.000 -0.108 0.000 1.164 140 F CB 0.516 39.448 39.000 -0.114 0.000 1.131 140 F HN 0.827 nan 8.300 nan 0.000 0.527 141 A N 3.656 126.522 122.820 0.077 0.000 2.475 141 A HA 0.798 5.116 4.320 -0.002 0.000 0.301 141 A C -1.446 176.198 177.584 0.099 0.000 1.059 141 A CA -0.634 51.431 52.037 0.046 0.000 0.710 141 A CB 1.945 20.933 19.000 -0.021 0.000 1.288 141 A HN 0.437 nan 8.150 nan 0.000 0.408 142 V N 1.505 121.495 119.914 0.127 0.000 2.531 142 V HA 0.508 4.627 4.120 -0.002 0.000 0.301 142 V C -1.321 174.932 176.094 0.265 0.000 1.034 142 V CA -0.299 62.106 62.300 0.175 0.000 0.865 142 V CB 1.724 33.588 31.823 0.068 0.000 0.995 142 V HN 0.941 nan 8.190 nan 0.000 0.424 143 W N 7.989 129.307 121.300 0.030 0.000 2.376 143 W HA 0.716 5.376 4.660 -0.001 0.000 0.312 143 W C -0.288 176.221 176.519 -0.017 0.000 1.060 143 W CA -1.269 56.029 57.345 -0.077 0.000 1.221 143 W CB 1.108 30.314 29.460 -0.423 0.000 1.281 143 W HN 0.828 nan 8.180 nan 0.000 0.456 144 C N 4.683 124.003 119.300 0.033 0.000 3.236 144 C HA 1.079 5.537 4.460 -0.002 0.000 0.312 144 C C 0.179 175.157 174.990 -0.021 0.000 1.374 144 C CA -0.038 58.905 59.018 -0.125 0.000 1.455 144 C CB 1.564 29.309 27.740 0.010 0.000 1.834 144 C HN 1.447 nan 8.230 nan 0.000 0.460 145 G N 0.353 109.127 108.800 -0.045 0.000 2.356 145 G HA2 0.392 4.350 3.960 -0.002 0.000 0.288 145 G HA3 0.392 4.350 3.960 -0.002 0.000 0.288 145 G C -2.311 172.598 174.900 0.016 0.000 1.302 145 G CA -0.094 45.031 45.100 0.042 0.000 0.887 145 G HN 0.977 nan 8.290 nan 0.000 0.521 146 D N 0.765 121.204 120.400 0.064 0.000 2.428 146 D HA 0.448 5.086 4.640 -0.002 0.000 0.221 146 D C 1.522 177.845 176.300 0.038 0.000 1.123 146 D CA -0.607 53.421 54.000 0.048 0.000 0.869 146 D CB 0.868 41.695 40.800 0.046 0.000 1.032 146 D HN 0.197 nan 8.370 nan 0.000 0.506 147 M N 1.820 121.397 119.600 -0.039 0.000 2.506 147 M HA 0.016 4.495 4.480 -0.002 0.000 0.260 147 M C 0.558 176.771 176.300 -0.146 0.000 1.104 147 M CA 0.175 55.426 55.300 -0.082 0.000 1.112 147 M CB -0.944 31.506 32.600 -0.250 0.000 1.401 147 M HN 0.412 nan 8.290 nan 0.000 0.473 148 N N 1.160 119.779 118.700 -0.135 0.000 2.710 148 N HA -0.140 4.598 4.740 -0.002 0.000 0.249 148 N C -1.125 174.314 175.510 -0.119 0.000 1.059 148 N CA 0.396 53.360 53.050 -0.144 0.000 0.720 148 N CB -1.178 37.208 38.487 -0.168 0.000 0.983 148 N HN 0.205 nan 8.380 nan 0.000 0.544 149 V N -0.257 119.543 119.914 -0.190 0.000 2.668 149 V HA 0.650 4.769 4.120 -0.002 0.000 0.304 149 V C -0.174 175.838 176.094 -0.137 0.000 1.071 149 V CA -0.987 61.200 62.300 -0.188 0.000 0.894 149 V CB 2.088 33.630 31.823 -0.469 0.000 1.008 149 V HN 0.249 nan 8.190 nan 0.000 0.425 150 A N 6.910 129.803 122.820 0.122 0.000 2.341 150 A HA 0.705 5.023 4.320 -0.002 0.000 0.326 150 A C -1.380 176.376 177.584 0.286 0.000 1.402 150 A CA -1.401 50.768 52.037 0.221 0.000 0.957 150 A CB 0.663 19.863 19.000 0.334 0.000 1.151 150 A HN 0.627 nan 8.150 nan 0.000 0.533 151 P HA -0.005 nan 4.420 nan 0.000 0.222 151 P C 0.059 177.499 177.300 0.233 0.000 1.153 151 P CA 1.184 64.431 63.100 0.245 0.000 0.798 151 P CB 0.506 32.422 31.700 0.361 0.000 0.796 152 E N -1.019 119.339 120.200 0.265 0.000 2.320 152 E HA 0.278 4.626 4.350 -0.002 0.000 0.264 152 E C -2.025 174.772 176.600 0.327 0.000 0.923 152 E CA -2.473 54.075 56.400 0.246 0.000 0.796 152 E CB 0.766 30.561 29.700 0.158 0.000 1.262 152 E HN -0.145 nan 8.360 nan 0.000 0.428 153 P HA -0.109 nan 4.420 nan 0.000 0.218 153 P C 1.370 178.665 177.300 -0.007 0.000 1.148 153 P CA 0.666 63.870 63.100 0.173 0.000 0.822 153 P CB 0.198 31.993 31.700 0.158 0.000 0.784 154 I N 0.148 120.743 120.570 0.040 0.000 2.700 154 I HA -0.180 3.988 4.170 -0.002 0.000 0.261 154 I C 1.030 177.164 176.117 0.029 0.000 1.219 154 I CA 1.581 62.890 61.300 0.016 0.000 1.463 154 I CB -0.793 37.221 38.000 0.023 0.000 1.092 154 I HN -0.130 nan 8.210 nan 0.000 0.452 155 D N 0.203 120.628 120.400 0.042 0.000 2.349 155 D HA 0.061 4.700 4.640 -0.002 0.000 0.224 155 D C 0.513 176.802 176.300 -0.019 0.000 1.029 155 D CA 0.577 54.626 54.000 0.082 0.000 0.879 155 D CB 0.229 41.106 40.800 0.128 0.000 0.906 155 D HN 0.310 nan 8.370 nan 0.000 0.528 156 V N -1.459 118.286 119.914 -0.281 0.000 2.962 156 V HA 0.316 4.434 4.120 -0.002 0.000 0.313 156 V C 0.976 176.674 176.094 -0.661 0.000 1.099 156 V CA -0.880 60.942 62.300 -0.797 0.000 0.971 156 V CB 1.810 32.807 31.823 -1.377 0.000 1.028 156 V HN -0.020 nan 8.190 nan 0.000 0.430 157 H N 1.072 119.666 119.070 -0.793 0.000 2.457 157 H HA 0.265 4.820 4.556 -0.002 0.000 0.294 157 H C 0.759 175.869 175.328 -0.363 0.000 1.064 157 H CA 1.204 56.957 56.048 -0.490 0.000 1.330 157 H CB -0.049 29.376 29.762 -0.561 0.000 1.395 157 H HN 0.608 nan 8.280 nan 0.000 0.541 158 S N 1.749 117.083 115.700 -0.611 0.000 2.359 158 S HA 0.173 4.642 4.470 -0.002 0.000 0.148 158 S C -2.077 172.268 174.600 -0.424 0.000 1.610 158 S CA -0.897 57.110 58.200 -0.321 0.000 1.274 158 S CB 1.510 64.650 63.200 -0.101 0.000 1.380 158 S HN 0.252 nan 8.310 nan 0.000 0.380 159 P HA -0.176 nan 4.420 nan 0.000 0.216 159 P C 1.169 178.431 177.300 -0.062 0.000 1.150 159 P CA 1.379 64.236 63.100 -0.406 0.000 0.837 159 P CB -0.027 31.556 31.700 -0.195 0.000 0.786 160 D N 0.017 120.390 120.400 -0.044 0.000 2.218 160 D HA -0.171 4.467 4.640 -0.002 0.000 0.204 160 D C 1.329 177.644 176.300 0.026 0.000 0.976 160 D CA 1.152 55.162 54.000 0.016 0.000 0.853 160 D CB -0.460 40.342 40.800 0.003 0.000 0.939 160 D HN 0.159 nan 8.370 nan 0.000 0.481 161 K N -0.241 120.151 120.400 -0.013 0.000 2.353 161 K HA 0.256 4.575 4.320 -0.002 0.000 0.195 161 K C 1.490 178.122 176.600 0.053 0.000 1.031 161 K CA -0.042 56.254 56.287 0.014 0.000 1.079 161 K CB 0.899 33.400 32.500 0.001 0.000 0.857 161 K HN 0.268 nan 8.250 nan 0.000 0.535 162 L N 0.876 122.132 121.223 0.055 0.000 2.910 162 L HA 0.151 4.490 4.340 -0.002 0.000 0.252 162 L C 1.185 178.290 176.870 0.392 0.000 1.195 162 L CA -0.208 54.730 54.840 0.163 0.000 1.003 162 L CB 0.304 42.287 42.059 -0.127 0.000 1.328 162 L HN -0.212 nan 8.230 nan 0.000 0.540 163 K N 0.365 120.947 120.400 0.303 0.000 2.152 163 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 163 K C 1.050 177.805 176.600 0.258 0.000 1.048 163 K CA 1.088 57.525 56.287 0.250 0.000 0.933 163 K CB -0.172 32.414 32.500 0.144 0.000 0.721 163 K HN 0.236 nan 8.250 nan 0.000 0.447 164 N N 0.265 119.089 118.700 0.207 0.000 2.230 164 N HA -0.054 4.684 4.740 -0.002 0.000 0.202 164 N C -0.221 175.311 175.510 0.036 0.000 1.119 164 N CA 0.067 53.179 53.050 0.104 0.000 0.851 164 N CB 0.067 38.560 38.487 0.010 0.000 0.990 164 N HN 0.217 nan 8.380 nan 0.000 0.497 165 H N 1.185 120.323 119.070 0.114 0.000 2.610 165 H HA 0.132 4.687 4.556 -0.003 0.000 0.336 165 H C 0.636 176.004 175.328 0.067 0.000 1.087 165 H CA -0.398 55.714 56.048 0.106 0.000 1.405 165 H CB 1.150 31.099 29.762 0.312 0.000 1.460 165 H HN -0.121 nan 8.280 nan 0.000 0.538 169 H N 3.070 122.206 119.070 0.109 0.000 2.790 169 H HA 0.083 4.637 4.556 -0.002 0.000 0.358 169 H C 1.360 176.677 175.328 -0.018 0.000 1.103 169 H CA 1.246 57.305 56.048 0.017 0.000 1.426 169 H CB 1.194 30.966 29.762 0.017 0.000 1.424 169 H HN 0.599 nan 8.280 nan 0.000 0.599 170 E N 2.892 122.686 120.200 -0.676 0.000 2.118 170 E HA -0.237 4.111 4.350 -0.002 0.000 0.195 170 E C 0.636 177.123 176.600 -0.188 0.000 0.992 170 E CA 1.662 57.805 56.400 -0.428 0.000 0.804 170 E CB 0.054 29.504 29.700 -0.417 0.000 0.741 170 E HN 0.622 nan 8.360 nan 0.000 0.458 171 D N 1.286 121.646 120.400 -0.066 0.000 2.117 171 D HA -0.084 4.554 4.640 -0.002 0.000 0.198 171 D C 2.068 178.449 176.300 0.135 0.000 0.982 171 D CA 1.706 55.791 54.000 0.141 0.000 0.828 171 D CB -0.368 40.627 40.800 0.325 0.000 0.967 171 D HN 0.373 nan 8.370 nan 0.000 0.464 172 A N 1.140 124.107 122.820 0.244 0.000 1.898 172 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 172 A C 2.193 179.870 177.584 0.155 0.000 1.181 172 A CA 1.216 53.357 52.037 0.174 0.000 0.620 172 A CB -0.429 18.736 19.000 0.276 0.000 0.819 172 A HN 0.099 nan 8.150 nan 0.000 0.442 173 R N -0.913 119.649 120.500 0.104 0.000 2.083 173 R HA -0.152 4.186 4.340 -0.002 0.000 0.237 173 R C 2.556 178.931 176.300 0.126 0.000 1.137 173 R CA 1.725 57.882 56.100 0.096 0.000 0.951 173 R CB -0.351 29.916 30.300 -0.053 0.000 0.851 173 R HN 0.600 nan 8.270 nan 0.000 0.434 174 R N 0.668 121.201 120.500 0.055 0.000 2.081 174 R HA -0.106 4.232 4.340 -0.002 0.000 0.235 174 R C 2.147 178.481 176.300 0.057 0.000 1.131 174 R CA 1.552 57.674 56.100 0.036 0.000 0.960 174 R CB -0.226 30.071 30.300 -0.005 0.000 0.856 174 R HN 0.240 nan 8.270 nan 0.000 0.436 175 A N -0.056 122.810 122.820 0.078 0.000 1.930 175 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 175 A C 1.972 179.658 177.584 0.169 0.000 1.175 175 A CA 1.193 53.274 52.037 0.073 0.000 0.627 175 A CB -0.750 18.288 19.000 0.063 0.000 0.815 175 A HN 0.619 nan 8.150 nan 0.000 0.443 176 Y N 0.738 121.105 120.300 0.112 0.000 2.184 176 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 176 Y C 2.133 178.156 175.900 0.205 0.000 1.129 176 Y CA 2.082 60.300 58.100 0.196 0.000 1.144 176 Y CB -0.266 38.300 38.460 0.177 0.000 0.995 176 Y HN 0.255 nan 8.280 nan 0.000 0.513 177 K N 0.366 120.847 120.400 0.135 0.000 2.147 177 K HA -0.205 4.114 4.320 -0.002 0.000 0.205 177 K C 2.163 178.781 176.600 0.030 0.000 1.049 177 K CA 1.489 57.799 56.287 0.038 0.000 0.936 177 K CB -0.163 32.388 32.500 0.086 0.000 0.722 177 K HN 0.244 nan 8.250 nan 0.000 0.446 178 K N 1.451 121.865 120.400 0.024 0.000 2.103 178 K HA -0.160 4.158 4.320 -0.002 0.000 0.207 178 K C 1.880 178.562 176.600 0.137 0.000 1.048 178 K CA 1.315 57.590 56.287 -0.020 0.000 0.930 178 K CB -0.047 32.340 32.500 -0.188 0.000 0.716 178 K HN 0.099 nan 8.250 nan 0.000 0.444 179 I N 1.068 121.756 120.570 0.195 0.000 2.233 179 I HA -0.267 3.901 4.170 -0.002 0.000 0.243 179 I C 2.204 178.533 176.117 0.354 0.000 1.093 179 I CA 0.841 62.329 61.300 0.313 0.000 1.380 179 I CB -0.301 37.804 38.000 0.176 0.000 1.067 179 I HN 0.143 nan 8.210 nan 0.000 0.413 180 L N 0.649 122.004 121.223 0.220 0.000 2.081 180 L HA -0.238 4.101 4.340 -0.002 0.000 0.212 180 L C 2.342 179.342 176.870 0.216 0.000 1.080 180 L CA 1.606 56.604 54.840 0.264 0.000 0.754 180 L CB -0.738 41.359 42.059 0.063 0.000 0.893 180 L HN 0.334 nan 8.230 nan 0.000 0.433 181 E N 0.055 120.333 120.200 0.130 0.000 2.401 181 E HA -0.169 4.180 4.350 -0.002 0.000 0.199 181 E C 2.254 178.837 176.600 -0.029 0.000 1.023 181 E CA 0.482 56.914 56.400 0.053 0.000 0.859 181 E CB -0.045 29.681 29.700 0.044 0.000 0.780 181 E HN 0.523 nan 8.360 nan 0.000 0.523 182 L N -0.634 120.573 121.223 -0.026 0.000 2.265 182 L HA -0.076 4.263 4.340 -0.002 0.000 0.215 182 L C 1.397 177.751 176.870 -0.861 0.000 1.117 182 L CA 0.990 55.603 54.840 -0.378 0.000 0.782 182 L CB -0.020 41.880 42.059 -0.265 0.000 0.914 182 L HN 0.330 nan 8.230 nan 0.000 0.441 183 G N -1.345 107.210 108.800 -0.409 0.000 2.192 183 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.152 183 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.152 183 G C -0.242 174.651 174.900 -0.012 0.000 1.057 183 G CA -0.866 44.054 45.100 -0.300 0.000 0.748 183 G HN 0.038 nan 8.290 nan 0.000 0.488 184 F N 0.481 120.600 119.950 0.280 0.000 2.394 184 F HA 0.606 5.132 4.527 -0.002 0.000 0.340 184 F C 0.767 176.675 175.800 0.180 0.000 1.105 184 F CA -0.857 57.326 58.000 0.305 0.000 1.124 184 F CB 1.954 41.183 39.000 0.381 0.000 1.145 184 F HN -0.045 nan 8.300 nan 0.000 0.505 185 V N 2.383 122.517 119.914 0.366 0.000 2.398 185 V HA 0.128 4.246 4.120 -0.002 0.000 0.286 185 V C -0.393 175.824 176.094 0.206 0.000 1.026 185 V CA -0.810 61.629 62.300 0.233 0.000 0.868 185 V CB 1.470 33.405 31.823 0.187 0.000 0.982 185 V HN 0.563 nan 8.190 nan 0.000 0.443 186 D N 3.928 124.419 120.400 0.151 0.000 2.435 186 D HA 0.094 4.733 4.640 -0.002 0.000 0.230 186 D C 1.150 177.513 176.300 0.104 0.000 1.215 186 D CA -0.126 53.943 54.000 0.113 0.000 0.947 186 D CB 1.399 42.266 40.800 0.111 0.000 1.048 186 D HN 0.425 nan 8.370 nan 0.000 0.512 187 V N 2.676 122.655 119.914 0.108 0.000 2.626 187 V HA -0.176 3.943 4.120 -0.002 0.000 0.252 187 V C 2.244 178.368 176.094 0.050 0.000 1.067 187 V CA 0.710 63.057 62.300 0.079 0.000 1.081 187 V CB -0.805 31.067 31.823 0.082 0.000 0.686 187 V HN 0.425 nan 8.190 nan 0.000 0.468 188 L N 0.959 122.221 121.223 0.064 0.000 2.043 188 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 188 L C 2.628 179.562 176.870 0.106 0.000 1.075 188 L CA 2.011 56.905 54.840 0.090 0.000 0.752 188 L CB -0.742 41.364 42.059 0.077 0.000 0.891 188 L HN 0.253 nan 8.230 nan 0.000 0.432 189 R N -0.432 120.119 120.500 0.085 0.000 2.276 189 R HA -0.016 4.323 4.340 -0.002 0.000 0.196 189 R C 2.057 178.387 176.300 0.051 0.000 0.961 189 R CA 0.576 56.723 56.100 0.077 0.000 1.024 189 R CB -0.558 29.790 30.300 0.080 0.000 0.940 189 R HN 0.489 nan 8.270 nan 0.000 0.480 190 K N 0.836 121.261 120.400 0.041 0.000 2.057 190 K HA -0.062 4.256 4.320 -0.002 0.000 0.207 190 K C 1.533 178.114 176.600 -0.033 0.000 1.049 190 K CA 1.097 57.393 56.287 0.014 0.000 0.931 190 K CB 0.181 32.692 32.500 0.019 0.000 0.714 190 K HN -0.036 nan 8.250 nan 0.000 0.440 191 I N -0.073 120.459 120.570 -0.063 0.000 2.731 191 I HA -0.067 4.102 4.170 -0.002 0.000 0.260 191 I C 0.750 176.637 176.117 -0.384 0.000 1.138 191 I CA 1.011 62.182 61.300 -0.214 0.000 1.461 191 I CB -0.455 37.416 38.000 -0.215 0.000 1.128 191 I HN 0.168 nan 8.210 nan 0.000 0.438 192 H N 2.119 121.196 119.070 0.012 0.000 2.386 192 H HA 0.302 4.857 4.556 -0.002 0.000 0.232 192 H C -2.282 173.049 175.328 0.005 0.000 1.416 192 H CA -1.663 54.389 56.048 0.007 0.000 1.285 192 H CB 0.433 30.199 29.762 0.007 0.000 1.625 192 H HN 0.116 nan 8.280 nan 0.000 0.521 193 P HA -0.026 nan 4.420 nan 0.000 0.271 193 P C 0.264 177.597 177.300 0.055 0.000 1.216 193 P CA -0.053 63.082 63.100 0.059 0.000 0.776 193 P CB 0.843 32.563 31.700 0.035 0.000 0.881 194 N N -0.681 118.045 118.700 0.044 0.000 2.727 194 N HA -0.220 4.518 4.740 -0.002 0.000 0.249 194 N C -0.145 175.374 175.510 0.014 0.000 1.048 194 N CA 1.240 54.307 53.050 0.029 0.000 0.714 194 N CB -1.207 37.296 38.487 0.027 0.000 0.959 194 N HN 0.692 nan 8.380 nan 0.000 0.544 195 E N -0.013 120.188 120.200 0.002 0.000 2.272 195 E HA 0.298 4.646 4.350 -0.002 0.000 0.269 195 E C -0.656 175.870 176.600 -0.123 0.000 0.877 195 E CA -0.739 55.641 56.400 -0.033 0.000 0.755 195 E CB 1.354 31.061 29.700 0.012 0.000 1.192 195 E HN 0.075 nan 8.360 nan 0.000 0.422 196 R N 4.078 124.469 120.500 -0.181 0.000 2.345 196 R HA 0.285 4.624 4.340 -0.002 0.000 0.331 196 R C -0.389 175.583 176.300 -0.548 0.000 1.067 196 R CA 0.486 56.349 56.100 -0.395 0.000 0.962 196 R CB -0.040 30.085 30.300 -0.292 0.000 0.987 196 R HN 0.392 nan 8.270 nan 0.000 0.451 197 I N 3.833 124.008 120.570 -0.657 0.000 2.512 197 I HA 0.274 4.443 4.170 -0.002 0.000 0.287 197 I C -0.851 174.979 176.117 -0.480 0.000 1.069 197 I CA -0.816 60.202 61.300 -0.470 0.000 1.056 197 I CB 1.552 39.406 38.000 -0.242 0.000 1.229 197 I HN 0.469 nan 8.210 nan 0.000 0.429 198 Y N 2.870 123.149 120.300 -0.035 0.000 2.429 198 Y HA 0.324 4.872 4.550 -0.003 0.000 0.342 198 Y C 1.175 177.027 175.900 -0.080 0.000 1.004 198 Y CA -0.832 57.189 58.100 -0.132 0.000 1.075 198 Y CB 2.231 40.444 38.460 -0.411 0.000 1.214 198 Y HN 0.583 nan 8.280 nan 0.000 0.455 199 T N -1.337 113.299 114.554 0.138 0.000 3.054 199 T HA 0.235 4.584 4.350 -0.002 0.000 0.255 199 T C -0.587 174.191 174.700 0.130 0.000 1.035 199 T CA -0.019 62.170 62.100 0.147 0.000 0.941 199 T CB -0.099 68.874 68.868 0.176 0.000 1.026 199 T HN 0.374 nan 8.240 nan 0.000 0.533 200 F N 1.391 121.196 119.950 -0.242 0.000 2.588 200 F HA 0.625 5.151 4.527 -0.002 0.000 0.314 200 F C -2.440 173.079 175.800 -0.468 0.000 1.134 200 F CA -2.066 55.669 58.000 -0.442 0.000 0.961 200 F CB 1.386 40.018 39.000 -0.613 0.000 1.239 200 F HN 0.022 nan 8.300 nan 0.000 0.448 201 Y N 4.336 124.023 120.300 -1.022 0.000 2.346 201 Y HA 0.252 4.801 4.550 -0.002 0.000 0.332 201 Y C -0.225 174.935 175.900 -1.233 0.000 0.985 201 Y CA -1.075 56.499 58.100 -0.877 0.000 1.112 201 Y CB 1.261 39.490 38.460 -0.385 0.000 1.170 201 Y HN 0.524 nan 8.280 nan 0.000 0.447 202 D N 2.292 122.123 120.400 -0.949 0.000 2.458 202 D HA -0.067 4.571 4.640 -0.002 0.000 0.243 202 D C 0.601 176.797 176.300 -0.173 0.000 1.146 202 D CA 0.666 54.358 54.000 -0.514 0.000 0.877 202 D CB 0.700 41.460 40.800 -0.068 0.000 1.176 202 D HN 0.703 nan 8.370 nan 0.000 0.461 203 Y N 2.663 122.934 120.300 -0.048 0.000 2.256 203 Y HA -0.202 4.346 4.550 -0.002 0.000 0.288 203 Y C 2.474 178.373 175.900 -0.001 0.000 1.155 203 Y CA 0.728 58.823 58.100 -0.009 0.000 1.203 203 Y CB 0.175 38.654 38.460 0.031 0.000 0.980 203 Y HN 0.343 nan 8.280 nan 0.000 0.530 204 R N -0.315 120.294 120.500 0.181 0.000 2.236 204 R HA 0.021 4.359 4.340 -0.002 0.000 0.208 204 R C -0.035 176.309 176.300 0.072 0.000 1.036 204 R CA 0.136 56.307 56.100 0.118 0.000 1.001 204 R CB 0.054 30.426 30.300 0.120 0.000 0.896 204 R HN -0.018 nan 8.270 nan 0.000 0.464 205 V N 2.675 122.621 119.914 0.053 0.000 2.389 205 V HA 0.059 4.178 4.120 -0.002 0.000 0.264 205 V C 0.136 176.232 176.094 0.003 0.000 1.049 205 V CA -0.605 61.708 62.300 0.021 0.000 0.932 205 V CB 0.919 32.745 31.823 0.004 0.000 1.011 205 V HN -0.024 nan 8.190 nan 0.000 0.475 206 K N 4.046 124.445 120.400 -0.001 0.000 2.447 206 K HA 0.345 4.664 4.320 -0.002 0.000 0.281 206 K C 1.191 177.774 176.600 -0.030 0.000 1.031 206 K CA 0.975 57.255 56.287 -0.010 0.000 1.019 206 K CB 0.092 32.587 32.500 -0.008 0.000 0.918 206 K HN 0.992 nan 8.250 nan 0.000 0.476 207 G N 3.231 112.008 108.800 -0.038 0.000 2.258 207 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.274 207 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.274 207 G C 1.074 175.926 174.900 -0.080 0.000 1.021 207 G CA 0.966 46.031 45.100 -0.058 0.000 0.798 207 G HN 0.825 nan 8.290 nan 0.000 0.507 208 A N -0.259 122.515 122.820 -0.076 0.000 1.915 208 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 208 A C 2.419 179.937 177.584 -0.111 0.000 1.198 208 A CA 2.087 54.090 52.037 -0.056 0.000 0.647 208 A CB -0.360 18.644 19.000 0.007 0.000 0.825 208 A HN 0.879 nan 8.150 nan 0.000 0.456 209 I N -0.863 119.492 120.570 -0.358 0.000 2.163 209 I HA -0.210 3.959 4.170 -0.002 0.000 0.240 209 I C 2.548 178.530 176.117 -0.225 0.000 1.081 209 I CA 1.412 62.342 61.300 -0.617 0.000 1.353 209 I CB -0.502 37.111 38.000 -0.646 0.000 1.054 209 I HN 0.297 nan 8.210 nan 0.000 0.407 210 E N 1.272 121.380 120.200 -0.153 0.000 2.118 210 E HA -0.214 4.135 4.350 -0.002 0.000 0.195 210 E C 1.947 178.521 176.600 -0.044 0.000 0.992 210 E CA 1.146 57.498 56.400 -0.081 0.000 0.804 210 E CB -0.219 29.439 29.700 -0.069 0.000 0.741 210 E HN 0.607 nan 8.360 nan 0.000 0.458 211 R N -0.366 120.107 120.500 -0.046 0.000 2.388 211 R HA 0.219 4.558 4.340 -0.002 0.000 0.247 211 R C 0.956 177.250 176.300 -0.009 0.000 0.931 211 R CA 0.644 56.724 56.100 -0.033 0.000 1.082 211 R CB -0.021 30.245 30.300 -0.056 0.000 1.135 211 R HN 0.049 nan 8.270 nan 0.000 0.525 212 G N 1.989 110.827 108.800 0.062 0.000 2.246 212 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.273 212 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.273 212 G C -0.018 174.912 174.900 0.051 0.000 1.055 212 G CA 0.059 45.281 45.100 0.202 0.000 0.851 212 G HN 0.351 nan 8.290 nan 0.000 0.500 213 L N 1.074 122.259 121.223 -0.063 0.000 2.512 213 L HA 0.563 4.902 4.340 -0.002 0.000 0.247 213 L C 1.198 177.897 176.870 -0.285 0.000 1.204 213 L CA 0.107 54.686 54.840 -0.434 0.000 1.153 213 L CB 0.109 41.888 42.059 -0.467 0.000 1.415 213 L HN 0.320 nan 8.230 nan 0.000 0.406 214 G N -0.230 108.156 108.800 -0.691 0.000 2.816 214 G HA2 0.651 4.610 3.960 -0.002 0.000 0.288 214 G HA3 0.651 4.610 3.960 -0.002 0.000 0.288 214 G C -2.134 172.075 174.900 -1.152 0.000 1.334 214 G CA -0.437 44.037 45.100 -1.043 0.000 0.978 214 G HN 0.173 nan 8.290 nan 0.000 0.493 215 W N -1.031 119.888 121.300 -0.636 0.000 2.950 215 W HA 0.709 5.367 4.660 -0.003 0.000 0.340 215 W C -0.054 176.483 176.519 0.030 0.000 1.139 215 W CA -0.919 56.284 57.345 -0.237 0.000 1.188 215 W CB 1.899 31.328 29.460 -0.052 0.000 1.426 215 W HN 0.271 nan 8.180 nan 0.000 0.531 216 R N 1.394 122.097 120.500 0.338 0.000 2.494 216 R HA 0.363 4.702 4.340 -0.002 0.000 0.284 216 R C 0.352 176.755 176.300 0.172 0.000 1.525 216 R CA -0.241 56.005 56.100 0.242 0.000 1.460 216 R CB 0.477 30.895 30.300 0.195 0.000 1.134 216 R HN 0.834 nan 8.270 nan 0.000 0.592 217 G N 1.280 110.167 108.800 0.145 0.000 3.159 217 G HA2 0.057 4.016 3.960 -0.002 0.000 0.232 217 G HA3 0.057 4.016 3.960 -0.002 0.000 0.232 217 G C 0.043 174.946 174.900 0.006 0.000 1.116 217 G CA -0.122 45.003 45.100 0.041 0.000 0.767 217 G HN 0.391 nan 8.290 nan 0.000 0.547 218 D N 0.769 121.210 120.400 0.068 0.000 2.175 218 D HA 0.605 5.243 4.640 -0.002 0.000 0.248 218 D C -0.283 176.025 176.300 0.013 0.000 1.047 218 D CA 0.119 54.149 54.000 0.050 0.000 0.883 218 D CB 2.229 43.102 40.800 0.122 0.000 1.180 218 D HN 0.172 nan 8.370 nan 0.000 0.438 219 A N 1.762 124.558 122.820 -0.040 0.000 2.594 219 A HA 0.626 4.945 4.320 -0.002 0.000 0.295 219 A C -1.230 176.296 177.584 -0.097 0.000 1.071 219 A CA -0.674 51.328 52.037 -0.058 0.000 0.685 219 A CB 1.288 20.249 19.000 -0.065 0.000 1.285 219 A HN 0.511 nan 8.150 nan 0.000 0.405 220 I N 2.325 122.870 120.570 -0.041 0.000 2.382 220 I HA 0.320 4.489 4.170 -0.002 0.000 0.285 220 I C -1.166 174.966 176.117 0.025 0.000 1.007 220 I CA -0.597 60.703 61.300 -0.001 0.000 1.142 220 I CB 1.441 39.495 38.000 0.091 0.000 1.289 220 I HN 0.321 nan 8.210 nan 0.000 0.453 221 L N 5.930 127.135 121.223 -0.031 0.000 2.287 221 L HA 0.713 5.052 4.340 -0.002 0.000 0.287 221 L C 0.259 177.324 176.870 0.324 0.000 1.022 221 L CA -0.548 54.349 54.840 0.095 0.000 0.814 221 L CB 1.127 43.106 42.059 -0.133 0.000 1.217 221 L HN 0.600 nan 8.230 nan 0.000 0.420 222 A N 2.048 125.094 122.820 0.377 0.000 2.355 222 A HA 0.774 5.093 4.320 -0.002 0.000 0.324 222 A C 0.340 178.116 177.584 0.320 0.000 1.117 222 A CA -0.449 51.775 52.037 0.313 0.000 0.785 222 A CB 1.051 20.188 19.000 0.227 0.000 1.254 222 A HN 0.754 nan 8.150 nan 0.000 0.453 223 T N 0.318 114.983 114.554 0.184 0.000 2.856 223 T HA 0.302 4.651 4.350 -0.002 0.000 0.306 223 T C -1.819 172.960 174.700 0.132 0.000 1.062 223 T CA -0.817 61.336 62.100 0.088 0.000 1.083 223 T CB 0.227 69.074 68.868 -0.035 0.000 0.984 223 T HN 0.330 nan 8.240 nan 0.000 0.542 224 P HA -0.072 nan 4.420 nan 0.000 0.216 224 P C -1.367 176.010 177.300 0.129 0.000 1.157 224 P CA 1.455 64.630 63.100 0.125 0.000 0.880 224 P CB -1.260 30.500 31.700 0.101 0.000 0.791 225 P HA -0.083 nan 4.420 nan 0.000 0.219 225 P C 1.643 179.050 177.300 0.179 0.000 1.150 225 P CA 0.830 64.072 63.100 0.237 0.000 0.814 225 P CB -0.357 31.547 31.700 0.340 0.000 0.787 226 L N 0.020 121.243 121.223 0.001 0.000 2.095 226 L HA 0.118 4.457 4.340 -0.002 0.000 0.204 226 L C 2.374 179.217 176.870 -0.045 0.000 1.080 226 L CA 1.708 56.287 54.840 -0.436 0.000 0.759 226 L CB -1.601 40.087 42.059 -0.618 0.000 0.914 226 L HN -0.120 nan 8.230 nan 0.000 0.439 227 A N -0.713 122.171 122.820 0.106 0.000 1.940 227 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 227 A C 2.093 179.771 177.584 0.157 0.000 1.176 227 A CA 1.694 53.860 52.037 0.214 0.000 0.631 227 A CB -0.611 18.496 19.000 0.178 0.000 0.814 227 A HN 0.539 nan 8.150 nan 0.000 0.446 228 E N -0.175 120.093 120.200 0.113 0.000 2.171 228 E HA -0.188 4.161 4.350 -0.002 0.000 0.197 228 E C 1.804 178.456 176.600 0.087 0.000 0.997 228 E CA 1.075 57.529 56.400 0.091 0.000 0.810 228 E CB -0.225 29.530 29.700 0.091 0.000 0.738 228 E HN 0.629 nan 8.360 nan 0.000 0.467 229 R N -0.385 120.180 120.500 0.108 0.000 2.317 229 R HA 0.109 4.448 4.340 -0.002 0.000 0.208 229 R C 0.585 176.966 176.300 0.134 0.000 0.914 229 R CA -0.250 55.919 56.100 0.114 0.000 1.060 229 R CB 0.058 30.405 30.300 0.079 0.000 1.015 229 R HN -0.022 nan 8.270 nan 0.000 0.498 230 C N 1.649 121.012 119.300 0.106 0.000 2.627 230 C HA 0.135 4.594 4.460 -0.002 0.000 0.404 230 C C 1.957 176.854 174.990 -0.155 0.000 1.340 230 C CA -0.543 58.357 59.018 -0.198 0.000 1.758 230 C CB -0.066 27.532 27.740 -0.236 0.000 2.501 230 C HN 0.424 nan 8.230 nan 0.000 0.588 231 V N 1.692 121.492 119.914 -0.188 0.000 3.645 231 V HA 0.410 4.529 4.120 -0.002 0.000 0.275 231 V C 0.230 176.269 176.094 -0.091 0.000 1.356 231 V CA 0.656 62.897 62.300 -0.099 0.000 1.051 231 V CB -0.184 31.610 31.823 -0.048 0.000 0.828 231 V HN 0.801 nan 8.190 nan 0.000 0.441 232 D N -1.293 119.029 120.400 -0.129 0.000 2.654 232 D HA 0.616 5.254 4.640 -0.002 0.000 0.231 232 D C -1.866 174.402 176.300 -0.053 0.000 1.239 232 D CA -0.009 53.980 54.000 -0.018 0.000 0.790 232 D CB 2.224 43.091 40.800 0.112 0.000 1.480 232 D HN 0.231 nan 8.370 nan 0.000 0.442 233 C N 3.280 122.641 119.300 0.100 0.000 3.046 233 C HA 0.840 5.299 4.460 -0.002 0.000 0.388 233 C C -2.053 173.085 174.990 0.247 0.000 1.041 233 C CA -0.376 58.648 59.018 0.010 0.000 1.241 233 C CB -0.275 27.454 27.740 -0.018 0.000 1.638 233 C HN 0.520 nan 8.230 nan 0.000 0.539 234 Y N 2.303 122.654 120.300 0.085 0.000 2.641 234 Y HA 0.792 5.341 4.550 -0.002 0.000 0.333 234 Y C -0.518 175.398 175.900 0.027 0.000 1.174 234 Y CA -0.570 57.553 58.100 0.038 0.000 1.057 234 Y CB 0.632 39.119 38.460 0.045 0.000 1.322 234 Y HN 0.969 nan 8.280 nan 0.000 0.457 235 A N 1.420 124.338 122.820 0.163 0.000 2.290 235 A HA 0.474 4.793 4.320 -0.002 0.000 0.310 235 A C -1.113 176.598 177.584 0.212 0.000 1.202 235 A CA -0.446 51.661 52.037 0.117 0.000 0.837 235 A CB 0.582 19.623 19.000 0.069 0.000 1.139 235 A HN 0.685 nan 8.150 nan 0.000 0.509 236 D N 2.589 123.102 120.400 0.188 0.000 2.380 236 D HA 0.213 4.852 4.640 -0.002 0.000 0.230 236 D C 0.646 177.010 176.300 0.106 0.000 1.154 236 D CA -0.346 53.783 54.000 0.216 0.000 0.859 236 D CB 0.684 41.693 40.800 0.348 0.000 1.045 236 D HN 0.303 nan 8.370 nan 0.000 0.495 237 I N 4.334 124.964 120.570 0.100 0.000 2.676 237 I HA -0.117 4.052 4.170 -0.002 0.000 0.259 237 I C 1.895 178.045 176.117 0.055 0.000 1.194 237 I CA 1.115 62.458 61.300 0.073 0.000 1.473 237 I CB 0.049 38.080 38.000 0.053 0.000 1.096 237 I HN 0.319 nan 8.210 nan 0.000 0.443 238 K N 1.003 121.449 120.400 0.077 0.000 2.009 238 K HA -0.138 4.181 4.320 -0.002 0.000 0.210 238 K C -0.445 176.203 176.600 0.080 0.000 1.049 238 K CA 1.976 58.310 56.287 0.078 0.000 0.929 238 K CB -1.626 30.934 32.500 0.100 0.000 0.714 238 K HN 0.352 nan 8.250 nan 0.000 0.440 239 P HA -0.156 nan 4.420 nan 0.000 0.220 239 P C 0.922 178.265 177.300 0.072 0.000 1.148 239 P CA 1.188 64.321 63.100 0.055 0.000 0.803 239 P CB 0.082 31.726 31.700 -0.093 0.000 0.782 240 R N 0.075 120.611 120.500 0.059 0.000 2.189 240 R HA 0.058 4.397 4.340 -0.002 0.000 0.218 240 R C 1.995 178.325 176.300 0.050 0.000 1.074 240 R CA 0.995 57.141 56.100 0.077 0.000 0.991 240 R CB -1.275 29.070 30.300 0.076 0.000 0.883 240 R HN 0.187 nan 8.270 nan 0.000 0.457 241 L N -0.396 120.849 121.223 0.036 0.000 2.529 241 L HA 0.379 4.718 4.340 -0.002 0.000 0.223 241 L C 0.948 177.846 176.870 0.046 0.000 1.113 241 L CA -0.040 54.813 54.840 0.021 0.000 0.861 241 L CB -0.206 41.856 42.059 0.004 0.000 1.012 241 L HN 0.090 nan 8.230 nan 0.000 0.461 242 A N 0.055 122.919 122.820 0.074 0.000 2.310 242 A HA 0.198 4.516 4.320 -0.002 0.000 0.260 242 A C 0.357 178.006 177.584 0.108 0.000 1.112 242 A CA -0.360 51.732 52.037 0.092 0.000 0.804 242 A CB 0.228 19.295 19.000 0.112 0.000 1.081 242 A HN 0.070 nan 8.150 nan 0.000 0.499 243 E N 0.601 120.870 120.200 0.114 0.000 2.384 243 E HA 0.107 4.456 4.350 -0.002 0.000 0.266 243 E C -0.405 176.301 176.600 0.177 0.000 1.012 243 E CA 0.201 56.660 56.400 0.099 0.000 0.901 243 E CB 0.396 30.125 29.700 0.050 0.000 0.967 243 E HN 0.530 nan 8.360 nan 0.000 0.435 244 K N 0.823 121.294 120.400 0.118 0.000 3.689 244 K HA -0.165 4.154 4.320 -0.002 0.000 0.276 244 K C -2.310 174.459 176.600 0.282 0.000 0.932 244 K CA 0.146 56.522 56.287 0.149 0.000 0.758 244 K CB -1.091 31.434 32.500 0.042 0.000 1.500 244 K HN 0.364 nan 8.250 nan 0.000 0.448 245 P HA 0.056 nan 4.420 nan 0.000 0.276 245 P C 0.043 177.533 177.300 0.316 0.000 1.244 245 P CA -0.438 62.809 63.100 0.245 0.000 0.801 245 P CB 1.423 33.251 31.700 0.213 0.000 1.006 246 S N 0.287 116.145 115.700 0.263 0.000 2.576 246 S HA 0.008 4.477 4.470 -0.002 0.000 0.272 246 S C 1.073 175.796 174.600 0.205 0.000 1.352 246 S CA -0.078 58.273 58.200 0.252 0.000 1.021 246 S CB -0.232 63.063 63.200 0.157 0.000 0.887 246 S HN 0.494 nan 8.310 nan 0.000 0.542 247 D N 0.884 121.253 120.400 -0.051 0.000 2.317 247 D HA -0.039 4.600 4.640 -0.002 0.000 0.211 247 D C 0.505 176.801 176.300 -0.007 0.000 0.966 247 D CA 1.101 54.872 54.000 -0.382 0.000 0.876 247 D CB -0.387 39.873 40.800 -0.899 0.000 0.927 247 D HN 0.592 nan 8.370 nan 0.000 0.519 248 H N -0.395 118.782 119.070 0.179 0.000 2.488 248 H HA 0.412 4.966 4.556 -0.002 0.000 0.347 248 H C -0.336 175.172 175.328 0.299 0.000 1.174 248 H CA -0.854 55.361 56.048 0.278 0.000 1.307 248 H CB 1.531 31.442 29.762 0.249 0.000 1.517 248 H HN -0.060 nan 8.280 nan 0.000 0.554 249 L N 2.546 123.951 121.223 0.303 0.000 2.334 249 L HA 0.303 4.641 4.340 -0.002 0.000 0.275 249 L C -2.137 174.661 176.870 -0.121 0.000 1.036 249 L CA -1.849 53.028 54.840 0.062 0.000 0.807 249 L CB 0.782 42.893 42.059 0.087 0.000 1.231 249 L HN 0.430 nan 8.230 nan 0.000 0.438 250 P HA 0.153 nan 4.420 nan 0.000 0.268 250 P C -1.135 176.041 177.300 -0.205 0.000 1.205 250 P CA -0.252 62.468 63.100 -0.633 0.000 0.771 250 P CB 0.632 31.622 31.700 -1.184 0.000 0.858 251 L N 4.752 125.910 121.223 -0.109 0.000 2.313 251 L HA 0.503 4.842 4.340 -0.002 0.000 0.283 251 L C -1.155 175.657 176.870 -0.096 0.000 1.013 251 L CA -0.427 54.372 54.840 -0.068 0.000 0.816 251 L CB 1.619 43.671 42.059 -0.011 0.000 1.236 251 L HN 0.061 nan 8.230 nan 0.000 0.419 252 V N 4.371 124.135 119.914 -0.249 0.000 2.604 252 V HA 0.927 5.045 4.120 -0.002 0.000 0.305 252 V C -0.105 175.757 176.094 -0.386 0.000 1.043 252 V CA -0.383 61.725 62.300 -0.320 0.000 0.888 252 V CB 1.349 32.822 31.823 -0.583 0.000 0.995 252 V HN 0.967 nan 8.190 nan 0.000 0.429 253 A N 3.933 126.643 122.820 -0.184 0.000 2.386 253 A HA 0.934 5.253 4.320 -0.002 0.000 0.311 253 A C -1.117 176.300 177.584 -0.279 0.000 1.068 253 A CA -0.613 51.262 52.037 -0.271 0.000 0.743 253 A CB 1.986 20.860 19.000 -0.210 0.000 1.258 253 A HN 0.693 nan 8.150 nan 0.000 0.429 254 V N 1.820 121.467 119.914 -0.445 0.000 2.540 254 V HA 0.605 4.723 4.120 -0.002 0.000 0.302 254 V C -1.183 174.584 176.094 -0.545 0.000 1.035 254 V CA -0.284 61.854 62.300 -0.271 0.000 0.873 254 V CB 1.080 32.870 31.823 -0.056 0.000 0.992 254 V HN 0.717 nan 8.190 nan 0.000 0.428 255 F N 1.269 121.217 119.950 -0.004 0.000 2.508 255 F HA 0.453 4.979 4.527 -0.002 0.000 0.325 255 F C 0.432 176.219 175.800 -0.023 0.000 1.090 255 F CA -0.865 57.111 58.000 -0.040 0.000 0.945 255 F CB 1.502 40.439 39.000 -0.106 0.000 1.156 255 F HN 0.363 nan 8.300 nan 0.000 0.463 256 D N 2.726 123.212 120.400 0.143 0.000 2.551 256 D HA 0.375 5.014 4.640 -0.002 0.000 0.223 256 D C -0.564 175.799 176.300 0.105 0.000 1.144 256 D CA 0.469 54.527 54.000 0.096 0.000 1.025 256 D CB 0.086 40.927 40.800 0.068 0.000 1.085 256 D HN 0.189 nan 8.370 nan 0.000 0.506 257 V N 0.000 119.982 119.914 0.114 0.000 2.409 257 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 257 V CA 0.000 62.371 62.300 0.119 0.000 1.235 257 V CB 0.000 31.878 31.823 0.092 0.000 1.184 257 V HN 0.000 nan 8.190 nan 0.000 0.556