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 1vln_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 D N 0.648 121.049 120.400 0.002 0.000 2.387 2 D HA 0.609 5.142 4.640 -0.178 0.000 0.255 2 D C -0.597 175.718 176.300 0.026 0.000 1.081 2 D CA 0.249 54.249 54.000 -0.001 0.000 0.994 2 D CB 1.140 41.912 40.800 -0.046 0.000 1.127 2 D HN 0.393 nan 8.370 nan 0.000 0.513 3 T N 1.092 115.668 114.554 0.037 0.000 2.770 3 T HA 0.464 4.707 4.350 -0.178 0.000 0.283 3 T C -0.172 174.562 174.700 0.056 0.000 0.988 3 T CA -0.611 61.529 62.100 0.066 0.000 0.957 3 T CB 0.599 69.516 68.868 0.083 0.000 0.930 3 T HN 0.111 nan 8.240 nan 0.000 0.443 4 I N 3.600 124.214 120.570 0.074 0.000 2.465 4 I HA 0.489 4.551 4.170 -0.178 0.000 0.291 4 I C -0.423 175.771 176.117 0.127 0.000 1.014 4 I CA -1.053 60.273 61.300 0.044 0.000 1.093 4 I CB 1.807 39.713 38.000 -0.156 0.000 1.267 4 I HN 0.325 nan 8.210 nan 0.000 0.431 5 V N 5.257 125.232 119.914 0.102 0.000 2.444 5 V HA 0.878 4.891 4.120 -0.178 0.000 0.294 5 V C 0.040 176.199 176.094 0.108 0.000 1.022 5 V CA -0.371 62.002 62.300 0.121 0.000 0.850 5 V CB 1.701 33.584 31.823 0.101 0.000 0.992 5 V HN 0.943 nan 8.190 nan 0.000 0.426 6 A N 4.310 127.220 122.820 0.151 0.000 2.566 6 A HA 0.918 5.131 4.320 -0.178 0.000 0.292 6 A C -1.504 176.196 177.584 0.194 0.000 1.112 6 A CA -0.593 51.532 52.037 0.147 0.000 0.707 6 A CB 2.310 21.380 19.000 0.116 0.000 1.302 6 A HN 0.591 nan 8.150 nan 0.000 0.409 7 V N 2.271 122.324 119.914 0.232 0.000 2.349 7 V HA 0.330 4.343 4.120 -0.178 0.000 0.284 7 V C -0.274 175.910 176.094 0.149 0.000 1.014 7 V CA -0.358 62.074 62.300 0.220 0.000 0.826 7 V CB 1.067 33.078 31.823 0.314 0.000 1.009 7 V HN 0.969 nan 8.190 nan 0.000 0.431 8 E N 5.359 125.609 120.200 0.084 0.000 2.249 8 E HA 0.568 4.811 4.350 -0.178 0.000 0.280 8 E C -1.202 175.348 176.600 -0.083 0.000 1.016 8 E CA -0.874 55.538 56.400 0.020 0.000 0.830 8 E CB 1.620 31.345 29.700 0.041 0.000 1.081 8 E HN 0.336 nan 8.360 nan 0.000 0.395 9 L N 3.531 124.664 121.223 -0.149 0.000 2.360 9 L HA 0.215 4.448 4.340 -0.178 0.000 0.265 9 L C -0.510 176.324 176.870 -0.060 0.000 1.066 9 L CA -0.221 54.421 54.840 -0.331 0.000 0.929 9 L CB 0.619 42.334 42.059 -0.573 0.000 1.306 9 L HN 0.628 nan 8.230 nan 0.000 0.434 10 D N 0.885 121.237 120.400 -0.080 0.000 2.365 10 D HA 0.104 4.637 4.640 -0.178 0.000 0.237 10 D C 1.292 177.635 176.300 0.072 0.000 1.190 10 D CA 0.122 54.053 54.000 -0.116 0.000 0.867 10 D CB 1.337 41.802 40.800 -0.559 0.000 1.050 10 D HN 0.607 nan 8.370 nan 0.000 0.491 11 T N 1.377 116.040 114.554 0.182 0.000 2.978 11 T HA -0.073 4.170 4.350 -0.178 0.000 0.262 11 T C 0.842 175.636 174.700 0.157 0.000 1.063 11 T CA 0.458 62.662 62.100 0.172 0.000 1.140 11 T CB -0.113 68.850 68.868 0.157 0.000 0.886 11 T HN 0.328 nan 8.240 nan 0.000 0.470 12 Y N 4.126 124.452 120.300 0.042 0.000 2.331 12 Y HA 0.462 4.905 4.550 -0.179 0.000 0.338 12 Y C -2.726 173.234 175.900 0.100 0.000 0.976 12 Y CA -3.236 54.889 58.100 0.041 0.000 1.137 12 Y CB 1.863 40.358 38.460 0.060 0.000 1.172 12 Y HN -0.006 nan 8.280 nan 0.000 0.478 13 P HA 0.165 nan 4.420 nan 0.000 0.284 13 P C -1.467 175.635 177.300 -0.330 0.000 1.343 13 P CA -0.178 62.762 63.100 -0.267 0.000 0.826 13 P CB 0.364 31.889 31.700 -0.292 0.000 0.956 14 N N 1.683 120.359 118.700 -0.041 0.000 2.817 14 N HA 0.090 4.723 4.740 -0.178 0.000 0.234 14 N C 1.482 176.982 175.510 -0.015 0.000 1.066 14 N CA -0.313 52.767 53.050 0.050 0.000 0.926 14 N CB 0.441 39.023 38.487 0.157 0.000 1.176 14 N HN 0.320 nan 8.380 nan 0.000 0.506 15 T N -2.286 112.231 114.554 -0.061 0.000 2.881 15 T HA -0.225 4.018 4.350 -0.178 0.000 0.270 15 T C 1.375 176.051 174.700 -0.040 0.000 1.068 15 T CA 1.138 63.193 62.100 -0.075 0.000 1.131 15 T CB -0.133 68.685 68.868 -0.083 0.000 0.871 15 T HN 0.464 nan 8.240 nan 0.000 0.479 16 D N 2.585 122.980 120.400 -0.009 0.000 2.310 16 D HA -0.100 4.433 4.640 -0.178 0.000 0.212 16 D C 1.579 177.875 176.300 -0.006 0.000 0.965 16 D CA 0.676 54.675 54.000 -0.001 0.000 0.879 16 D CB -0.451 40.360 40.800 0.018 0.000 0.921 16 D HN 0.786 nan 8.370 nan 0.000 0.510 17 I N -5.220 115.346 120.570 -0.007 0.000 3.707 17 I HA 0.592 4.655 4.170 -0.178 0.000 0.330 17 I C 1.064 177.161 176.117 -0.034 0.000 1.572 17 I CA -0.205 61.086 61.300 -0.015 0.000 1.104 17 I CB 0.775 38.774 38.000 -0.002 0.000 1.240 17 I HN 0.011 nan 8.210 nan 0.000 0.475 18 G N 0.703 109.474 108.800 -0.048 0.000 2.175 18 G HA2 -0.254 3.599 3.960 -0.178 0.000 0.244 18 G HA3 -0.254 3.599 3.960 -0.178 0.000 0.244 18 G C -0.170 174.665 174.900 -0.108 0.000 0.982 18 G CA 0.140 45.198 45.100 -0.071 0.000 0.641 18 G HN 0.495 nan 8.290 nan 0.000 0.527 19 D N 2.483 122.822 120.400 -0.102 0.000 2.455 19 D HA 0.401 4.934 4.640 -0.178 0.000 0.241 19 D C -1.199 174.889 176.300 -0.354 0.000 1.138 19 D CA -0.890 52.998 54.000 -0.186 0.000 0.877 19 D CB 1.185 41.957 40.800 -0.048 0.000 1.187 19 D HN 0.207 nan 8.370 nan 0.000 0.451 20 P HA 0.007 nan 4.420 nan 0.000 0.271 20 P C -0.157 176.684 177.300 -0.764 0.000 1.244 20 P CA -0.259 62.428 63.100 -0.687 0.000 0.793 20 P CB 0.325 31.503 31.700 -0.871 0.000 0.984 21 S N -0.405 114.842 115.700 -0.755 0.000 3.122 21 S HA 0.301 4.664 4.470 -0.178 0.000 0.249 21 S C -0.240 174.148 174.600 -0.353 0.000 1.334 21 S CA -0.319 57.607 58.200 -0.458 0.000 1.251 21 S CB -1.551 61.532 63.200 -0.195 0.000 1.034 21 S HN 0.479 nan 8.310 nan 0.000 0.478 22 Y N -4.921 115.356 120.300 -0.037 0.000 2.774 22 Y HA 0.610 5.053 4.550 -0.179 0.000 0.346 22 Y C -3.638 172.365 175.900 0.172 0.000 1.222 22 Y CA -2.949 55.160 58.100 0.016 0.000 1.088 22 Y CB -0.392 38.078 38.460 0.016 0.000 1.354 22 Y HN -0.124 nan 8.280 nan 0.000 0.455 23 P HA 0.194 nan 4.420 nan 0.000 0.265 23 P C -0.755 176.925 177.300 0.633 0.000 1.193 23 P CA 0.859 64.169 63.100 0.350 0.000 0.765 23 P CB 0.234 31.953 31.700 0.032 0.000 0.823 24 H N 1.654 121.016 119.070 0.488 0.000 2.942 24 H HA 0.646 5.095 4.556 -0.178 0.000 0.316 24 H C -0.775 174.769 175.328 0.361 0.000 1.323 24 H CA -1.209 55.124 56.048 0.474 0.000 1.144 24 H CB 0.829 30.787 29.762 0.326 0.000 1.866 24 H HN 0.289 nan 8.280 nan 0.000 0.545 25 I N -1.138 119.593 120.570 0.267 0.000 2.509 25 I HA 0.866 4.929 4.170 -0.178 0.000 0.293 25 I C -0.381 175.817 176.117 0.135 0.000 1.020 25 I CA -0.815 60.505 61.300 0.033 0.000 1.088 25 I CB 2.301 40.222 38.000 -0.131 0.000 1.267 25 I HN 0.813 nan 8.210 nan 0.000 0.430 26 G N 5.772 114.629 108.800 0.095 0.000 2.690 26 G HA2 0.620 4.472 3.960 -0.178 0.000 0.291 26 G HA3 0.620 4.472 3.960 -0.178 0.000 0.291 26 G C -1.238 173.709 174.900 0.079 0.000 1.403 26 G CA -0.746 44.420 45.100 0.111 0.000 0.864 26 G HN 0.480 nan 8.290 nan 0.000 0.480 27 I N 1.690 122.286 120.570 0.042 0.000 2.315 27 I HA 0.322 4.385 4.170 -0.178 0.000 0.291 27 I C -0.964 175.139 176.117 -0.024 0.000 1.006 27 I CA -0.687 60.634 61.300 0.035 0.000 1.265 27 I CB 1.234 39.236 38.000 0.003 0.000 1.387 27 I HN 0.259 nan 8.210 nan 0.000 0.475 28 D N 7.130 127.563 120.400 0.054 0.000 2.308 28 D HA 0.471 5.004 4.640 -0.178 0.000 0.242 28 D C -0.197 176.158 176.300 0.090 0.000 1.059 28 D CA -0.192 53.839 54.000 0.052 0.000 0.830 28 D CB 2.473 43.384 40.800 0.184 0.000 1.161 28 D HN 0.140 nan 8.370 nan 0.000 0.494 29 I N 2.507 123.094 120.570 0.029 0.000 2.437 29 I HA 0.142 4.205 4.170 -0.178 0.000 0.279 29 I C 0.712 176.866 176.117 0.062 0.000 1.028 29 I CA -0.527 60.818 61.300 0.075 0.000 1.142 29 I CB 0.929 38.972 38.000 0.072 0.000 1.266 29 I HN 0.478 nan 8.210 nan 0.000 0.461 30 K N 1.491 121.984 120.400 0.156 0.000 3.426 30 K HA -0.207 4.006 4.320 -0.178 0.000 0.315 30 K C 0.365 176.955 176.600 -0.016 0.000 1.293 30 K CA 1.291 57.675 56.287 0.162 0.000 0.955 30 K CB -0.810 31.746 32.500 0.092 0.000 1.238 30 K HN 0.609 nan 8.250 nan 0.000 0.441 31 S N -0.874 114.636 115.700 -0.317 0.000 2.550 31 S HA 0.376 4.739 4.470 -0.178 0.000 0.270 31 S C 0.184 174.132 174.600 -1.087 0.000 1.145 31 S CA -0.422 57.358 58.200 -0.700 0.000 0.852 31 S CB 2.350 65.353 63.200 -0.327 0.000 1.119 31 S HN 0.063 nan 8.310 nan 0.000 0.465 32 V N 3.567 122.761 119.914 -1.200 0.000 3.217 32 V HA 0.226 4.239 4.120 -0.178 0.000 0.264 32 V C 0.725 176.653 176.094 -0.276 0.000 1.135 32 V CA 1.049 62.919 62.300 -0.715 0.000 1.142 32 V CB -0.542 31.056 31.823 -0.374 0.000 0.754 32 V HN 0.679 nan 8.190 nan 0.000 0.484 33 R N 1.428 121.771 120.500 -0.262 0.000 2.408 33 R HA 0.307 4.540 4.340 -0.178 0.000 0.308 33 R C 0.440 176.660 176.300 -0.133 0.000 1.210 33 R CA -0.078 55.935 56.100 -0.144 0.000 1.115 33 R CB 0.528 30.751 30.300 -0.128 0.000 1.127 33 R HN 0.321 nan 8.270 nan 0.000 0.523 34 S N 2.526 118.176 115.700 -0.083 0.000 2.571 34 S HA -0.064 4.299 4.470 -0.178 0.000 0.298 34 S C 1.260 175.778 174.600 -0.137 0.000 1.280 34 S CA 0.052 58.203 58.200 -0.080 0.000 1.052 34 S CB 0.595 63.797 63.200 0.003 0.000 0.799 34 S HN 0.457 nan 8.310 nan 0.000 0.501 35 K N 1.015 121.263 120.400 -0.253 0.000 2.305 35 K HA 0.135 4.348 4.320 -0.178 0.000 0.199 35 K C 0.403 176.828 176.600 -0.290 0.000 1.047 35 K CA 0.744 56.798 56.287 -0.389 0.000 0.976 35 K CB -0.027 31.906 32.500 -0.945 0.000 0.765 35 K HN 0.487 nan 8.250 nan 0.000 0.474 36 K N 0.502 120.785 120.400 -0.195 0.000 2.561 36 K HA 0.156 4.369 4.320 -0.178 0.000 0.254 36 K C -1.427 175.191 176.600 0.029 0.000 0.942 36 K CA -0.264 56.002 56.287 -0.035 0.000 0.818 36 K CB 1.474 33.996 32.500 0.037 0.000 1.306 36 K HN 0.012 nan 8.250 nan 0.000 0.435 37 T N 0.135 114.733 114.554 0.073 0.000 2.916 37 T HA 0.943 5.186 4.350 -0.178 0.000 0.292 37 T C -0.910 173.887 174.700 0.162 0.000 1.064 37 T CA -0.861 61.322 62.100 0.137 0.000 1.011 37 T CB 1.862 70.802 68.868 0.120 0.000 1.152 37 T HN 0.656 nan 8.240 nan 0.000 0.510 38 A N 1.213 124.164 122.820 0.219 0.000 2.486 38 A HA 0.726 4.939 4.320 -0.178 0.000 0.300 38 A C -0.456 177.307 177.584 0.299 0.000 1.048 38 A CA -1.053 51.107 52.037 0.206 0.000 0.696 38 A CB 1.506 20.598 19.000 0.153 0.000 1.278 38 A HN 1.049 nan 8.150 nan 0.000 0.405 39 K N 1.078 121.619 120.400 0.236 0.000 2.401 39 K HA 0.266 4.479 4.320 -0.178 0.000 0.278 39 K C -1.062 175.717 176.600 0.298 0.000 1.018 39 K CA 0.100 56.505 56.287 0.197 0.000 0.981 39 K CB 0.481 32.858 32.500 -0.206 0.000 0.933 39 K HN 0.664 nan 8.250 nan 0.000 0.477 40 W N 5.096 126.480 121.300 0.140 0.000 2.683 40 W HA 0.354 4.909 4.660 -0.176 0.000 0.329 40 W C -1.343 175.256 176.519 0.133 0.000 1.037 40 W CA -1.062 56.368 57.345 0.142 0.000 1.232 40 W CB 1.021 30.581 29.460 0.166 0.000 1.390 40 W HN 0.499 nan 8.180 nan 0.000 0.465 41 N N 7.000 125.696 118.700 -0.007 0.000 2.868 41 N HA 0.066 4.699 4.740 -0.178 0.000 0.252 41 N C 0.306 175.543 175.510 -0.454 0.000 1.130 41 N CA -0.151 52.786 53.050 -0.189 0.000 1.026 41 N CB 0.415 38.879 38.487 -0.040 0.000 1.335 41 N HN 0.455 nan 8.380 nan 0.000 0.516 42 M N 1.078 120.111 119.600 -0.944 0.000 2.249 42 M HA -0.020 4.353 4.480 -0.178 0.000 0.340 42 M C -0.297 175.716 176.300 -0.479 0.000 1.166 42 M CA 0.712 55.416 55.300 -0.992 0.000 1.115 42 M CB 0.317 32.201 32.600 -1.194 0.000 1.606 42 M HN 0.327 nan 8.290 nan 0.000 0.448 43 Q N 3.865 123.378 119.800 -0.478 0.000 2.413 43 Q HA 0.234 4.467 4.340 -0.178 0.000 0.258 43 Q C -0.940 174.904 176.000 -0.260 0.000 1.037 43 Q CA -0.438 55.054 55.803 -0.518 0.000 0.764 43 Q CB 0.830 28.984 28.738 -0.973 0.000 1.217 43 Q HN 0.669 nan 8.270 nan 0.000 0.490 44 N N 0.686 119.296 118.700 -0.150 0.000 2.412 44 N HA 0.081 4.714 4.740 -0.178 0.000 0.258 44 N C 1.029 176.519 175.510 -0.033 0.000 1.236 44 N CA 1.822 54.843 53.050 -0.048 0.000 0.882 44 N CB 0.376 38.839 38.487 -0.041 0.000 1.066 44 N HN 0.795 nan 8.380 nan 0.000 0.465 45 G N 1.784 110.599 108.800 0.025 0.000 2.205 45 G HA2 -0.247 3.606 3.960 -0.178 0.000 0.261 45 G HA3 -0.247 3.606 3.960 -0.178 0.000 0.261 45 G C -0.253 174.662 174.900 0.025 0.000 0.980 45 G CA 0.175 45.291 45.100 0.027 0.000 0.632 45 G HN 0.554 nan 8.290 nan 0.000 0.533 46 K N 0.486 120.894 120.400 0.014 0.000 2.123 46 K HA 0.631 4.844 4.320 -0.178 0.000 0.259 46 K C 0.334 177.014 176.600 0.134 0.000 0.960 46 K CA -0.746 55.560 56.287 0.031 0.000 0.872 46 K CB 2.337 34.779 32.500 -0.097 0.000 1.079 46 K HN 0.101 nan 8.250 nan 0.000 0.440 47 V N 1.934 121.894 119.914 0.077 0.000 2.508 47 V HA 0.292 4.305 4.120 -0.178 0.000 0.281 47 V C 0.942 176.931 176.094 -0.175 0.000 1.041 47 V CA -0.236 62.029 62.300 -0.057 0.000 1.016 47 V CB 0.824 32.623 31.823 -0.039 0.000 0.984 47 V HN 0.879 nan 8.190 nan 0.000 0.478 48 G N 3.288 111.613 108.800 -0.791 0.000 2.597 48 G HA2 0.711 4.563 3.960 -0.178 0.000 0.317 48 G HA3 0.711 4.563 3.960 -0.178 0.000 0.317 48 G C -0.771 173.568 174.900 -0.936 0.000 1.230 48 G CA -0.506 43.903 45.100 -1.151 0.000 0.996 48 G HN 0.583 nan 8.290 nan 0.000 0.490 49 T N -0.210 113.999 114.554 -0.574 0.000 2.886 49 T HA 0.663 4.906 4.350 -0.178 0.000 0.292 49 T C -0.444 173.966 174.700 -0.483 0.000 1.012 49 T CA -0.125 61.709 62.100 -0.442 0.000 0.982 49 T CB 1.679 70.312 68.868 -0.391 0.000 1.018 49 T HN 0.967 nan 8.240 nan 0.000 0.451 50 A N 3.182 125.581 122.820 -0.701 0.000 2.343 50 A HA 0.748 4.961 4.320 -0.178 0.000 0.316 50 A C -0.786 176.414 177.584 -0.640 0.000 1.104 50 A CA -0.803 50.821 52.037 -0.688 0.000 0.768 50 A CB 0.769 19.200 19.000 -0.949 0.000 1.213 50 A HN 0.948 nan 8.150 nan 0.000 0.456 51 H N 2.023 120.989 119.070 -0.173 0.000 2.547 51 H HA 0.590 5.037 4.556 -0.182 0.000 0.342 51 H C -1.375 173.926 175.328 -0.046 0.000 1.048 51 H CA -0.387 55.608 56.048 -0.089 0.000 1.204 51 H CB 1.686 31.409 29.762 -0.065 0.000 1.493 51 H HN 0.486 nan 8.280 nan 0.000 0.511 52 I N 4.497 125.126 120.570 0.098 0.000 2.545 52 I HA 0.351 4.414 4.170 -0.178 0.000 0.292 52 I C 0.027 176.209 176.117 0.108 0.000 1.040 52 I CA -0.645 60.729 61.300 0.123 0.000 1.068 52 I CB 2.076 40.162 38.000 0.144 0.000 1.251 52 I HN 0.475 nan 8.210 nan 0.000 0.424 53 I N 2.583 123.182 120.570 0.049 0.000 2.969 53 I HA 0.693 4.756 4.170 -0.178 0.000 0.307 53 I C -1.737 174.260 176.117 -0.201 0.000 1.149 53 I CA -1.072 60.168 61.300 -0.100 0.000 1.008 53 I CB 2.542 40.487 38.000 -0.092 0.000 1.232 53 I HN 0.629 nan 8.210 nan 0.000 0.435 54 Y N 3.292 123.221 120.300 -0.618 0.000 2.565 54 Y HA 0.528 4.969 4.550 -0.181 0.000 0.330 54 Y C -1.980 173.656 175.900 -0.440 0.000 1.150 54 Y CA -0.676 57.064 58.100 -0.600 0.000 1.055 54 Y CB 1.897 39.769 38.460 -0.980 0.000 1.337 54 Y HN 0.963 nan 8.280 nan 0.000 0.457 55 N N 0.149 118.213 118.700 -1.059 0.000 2.405 55 N HA 0.301 4.934 4.740 -0.178 0.000 0.274 55 N C -0.724 174.312 175.510 -0.791 0.000 1.170 55 N CA -0.220 52.428 53.050 -0.669 0.000 0.848 55 N CB 1.644 39.920 38.487 -0.352 0.000 1.629 55 N HN 0.447 nan 8.380 nan 0.000 0.481 56 S N -0.277 115.202 115.700 -0.367 0.000 2.561 56 S HA -0.019 4.344 4.470 -0.178 0.000 0.225 56 S C 1.194 175.694 174.600 -0.166 0.000 0.977 56 S CA 0.604 58.686 58.200 -0.196 0.000 0.926 56 S CB -0.403 62.785 63.200 -0.020 0.000 0.769 56 S HN 0.366 nan 8.310 nan 0.000 0.533 57 V N 2.259 122.063 119.914 -0.184 0.000 2.331 57 V HA -0.057 3.956 4.120 -0.178 0.000 0.242 57 V C 2.252 178.257 176.094 -0.148 0.000 1.034 57 V CA 1.779 63.998 62.300 -0.134 0.000 1.027 57 V CB -0.538 31.215 31.823 -0.117 0.000 0.667 57 V HN 0.406 nan 8.190 nan 0.000 0.457 58 D N -0.325 119.955 120.400 -0.200 0.000 2.213 58 D HA -0.007 4.526 4.640 -0.178 0.000 0.205 58 D C 0.906 177.091 176.300 -0.191 0.000 0.961 58 D CA 0.347 54.239 54.000 -0.180 0.000 0.853 58 D CB -0.105 40.584 40.800 -0.185 0.000 0.967 58 D HN 0.375 nan 8.370 nan 0.000 0.496 59 K N 0.314 120.530 120.400 -0.307 0.000 3.244 59 K HA -0.168 4.045 4.320 -0.178 0.000 0.270 59 K C -0.420 176.152 176.600 -0.048 0.000 1.016 59 K CA 0.430 56.594 56.287 -0.205 0.000 0.754 59 K CB -0.668 31.799 32.500 -0.054 0.000 1.326 59 K HN 0.046 nan 8.250 nan 0.000 0.465 60 R N 0.889 121.314 120.500 -0.125 0.000 2.532 60 R HA 0.351 4.584 4.340 -0.178 0.000 0.297 60 R C -1.045 175.366 176.300 0.184 0.000 0.984 60 R CA -1.064 55.056 56.100 0.034 0.000 0.884 60 R CB 1.484 31.759 30.300 -0.041 0.000 1.182 60 R HN 0.108 nan 8.270 nan 0.000 0.442 61 L N 1.988 123.398 121.223 0.310 0.000 2.272 61 L HA 0.430 4.663 4.340 -0.178 0.000 0.289 61 L C -0.687 176.311 176.870 0.213 0.000 1.032 61 L CA 0.265 55.302 54.840 0.329 0.000 0.810 61 L CB 1.500 43.765 42.059 0.344 0.000 1.205 61 L HN 0.490 nan 8.230 nan 0.000 0.422 62 S N 3.280 119.070 115.700 0.150 0.000 2.568 62 S HA 0.967 5.330 4.470 -0.178 0.000 0.293 62 S C -0.923 173.745 174.600 0.113 0.000 1.089 62 S CA -0.473 57.794 58.200 0.111 0.000 0.945 62 S CB 1.902 65.134 63.200 0.053 0.000 1.077 62 S HN 0.865 nan 8.310 nan 0.000 0.485 63 A N 1.419 124.296 122.820 0.096 0.000 2.455 63 A HA 0.778 4.991 4.320 -0.178 0.000 0.300 63 A C -1.451 176.164 177.584 0.053 0.000 1.040 63 A CA -0.642 51.444 52.037 0.083 0.000 0.697 63 A CB 1.223 20.278 19.000 0.090 0.000 1.265 63 A HN 0.623 nan 8.150 nan 0.000 0.407 64 V N 1.961 121.916 119.914 0.069 0.000 2.531 64 V HA 0.600 4.613 4.120 -0.178 0.000 0.301 64 V C -0.533 175.607 176.094 0.076 0.000 1.034 64 V CA -0.622 61.728 62.300 0.083 0.000 0.865 64 V CB 1.443 33.324 31.823 0.096 0.000 0.995 64 V HN 0.695 nan 8.190 nan 0.000 0.424 65 V N 4.033 123.931 119.914 -0.027 0.000 2.540 65 V HA 0.860 4.873 4.120 -0.178 0.000 0.302 65 V C 0.052 176.117 176.094 -0.049 0.000 1.035 65 V CA -0.131 62.088 62.300 -0.135 0.000 0.873 65 V CB 1.896 33.488 31.823 -0.384 0.000 0.992 65 V HN 1.092 nan 8.190 nan 0.000 0.428 66 S N 3.985 119.619 115.700 -0.111 0.000 2.671 66 S HA 0.850 5.213 4.470 -0.178 0.000 0.277 66 S C -1.766 172.649 174.600 -0.308 0.000 1.165 66 S CA -0.746 57.413 58.200 -0.068 0.000 0.822 66 S CB 2.036 65.269 63.200 0.054 0.000 1.150 66 S HN 0.403 nan 8.310 nan 0.000 0.479 67 Y N -0.039 120.315 120.300 0.089 0.000 2.477 67 Y HA 0.584 5.028 4.550 -0.176 0.000 0.347 67 Y C -2.674 173.245 175.900 0.032 0.000 0.981 67 Y CA -2.017 56.106 58.100 0.038 0.000 1.033 67 Y CB 1.765 40.258 38.460 0.055 0.000 1.245 67 Y HN 0.500 nan 8.280 nan 0.000 0.455 68 P HA 0.005 nan 4.420 nan 0.000 0.264 68 P C -0.369 176.989 177.300 0.097 0.000 1.183 68 P CA 0.612 63.771 63.100 0.098 0.000 0.763 68 P CB 0.336 32.078 31.700 0.070 0.000 0.807 69 N N -0.749 117.994 118.700 0.072 0.000 2.725 69 N HA -0.193 4.440 4.740 -0.178 0.000 0.249 69 N C -0.282 175.267 175.510 0.066 0.000 1.103 69 N CA 1.502 54.586 53.050 0.057 0.000 0.707 69 N CB -1.430 37.081 38.487 0.040 0.000 1.043 69 N HN 0.564 nan 8.380 nan 0.000 0.553 70 A N -0.909 121.970 122.820 0.098 0.000 2.566 70 A HA 0.561 4.774 4.320 -0.178 0.000 0.292 70 A C -0.626 177.031 177.584 0.122 0.000 1.112 70 A CA -0.687 51.419 52.037 0.114 0.000 0.707 70 A CB 1.896 21.001 19.000 0.175 0.000 1.302 70 A HN 0.029 nan 8.150 nan 0.000 0.409 71 D N 0.620 121.090 120.400 0.116 0.000 2.344 71 D HA 0.476 5.009 4.640 -0.178 0.000 0.244 71 D C 0.386 176.776 176.300 0.151 0.000 1.134 71 D CA 0.651 54.716 54.000 0.107 0.000 0.930 71 D CB 1.364 42.213 40.800 0.083 0.000 1.175 71 D HN 0.637 nan 8.370 nan 0.000 0.437 72 S N 0.122 115.894 115.700 0.121 0.000 2.681 72 S HA 0.784 5.147 4.470 -0.178 0.000 0.299 72 S C -0.574 174.105 174.600 0.132 0.000 1.113 72 S CA -0.904 57.376 58.200 0.133 0.000 1.013 72 S CB 1.853 65.105 63.200 0.087 0.000 1.076 72 S HN 0.489 nan 8.310 nan 0.000 0.534 73 A N 1.173 124.076 122.820 0.138 0.000 2.330 73 A HA 0.768 4.981 4.320 -0.178 0.000 0.327 73 A C -0.132 177.493 177.584 0.068 0.000 1.155 73 A CA -0.687 51.425 52.037 0.125 0.000 0.803 73 A CB 1.059 20.171 19.000 0.186 0.000 1.208 73 A HN 0.808 nan 8.150 nan 0.000 0.477 74 T N 0.768 115.362 114.554 0.067 0.000 2.908 74 T HA 0.674 4.917 4.350 -0.178 0.000 0.290 74 T C -1.187 173.554 174.700 0.068 0.000 1.034 74 T CA -0.488 61.644 62.100 0.054 0.000 1.010 74 T CB 1.658 70.552 68.868 0.043 0.000 1.068 74 T HN 1.070 nan 8.240 nan 0.000 0.481 75 V N 1.628 121.586 119.914 0.073 0.000 2.891 75 V HA 0.714 4.726 4.120 -0.178 0.000 0.304 75 V C -1.398 174.763 176.094 0.112 0.000 1.171 75 V CA -0.314 62.043 62.300 0.096 0.000 0.943 75 V CB 2.419 34.302 31.823 0.100 0.000 1.037 75 V HN 0.986 nan 8.190 nan 0.000 0.427 76 S N 4.634 120.415 115.700 0.134 0.000 2.595 76 S HA 0.856 5.219 4.470 -0.178 0.000 0.281 76 S C -1.932 172.820 174.600 0.253 0.000 1.117 76 S CA -0.530 57.764 58.200 0.157 0.000 0.873 76 S CB 2.072 65.329 63.200 0.096 0.000 1.108 76 S HN 0.835 nan 8.310 nan 0.000 0.477 77 Y N 1.016 121.365 120.300 0.082 0.000 2.399 77 Y HA 0.263 4.706 4.550 -0.179 0.000 0.327 77 Y C -1.613 174.341 175.900 0.091 0.000 1.111 77 Y CA -0.795 57.353 58.100 0.080 0.000 1.047 77 Y CB 1.229 39.742 38.460 0.088 0.000 1.259 77 Y HN 0.629 nan 8.280 nan 0.000 0.434 78 D N 5.115 125.249 120.400 -0.443 0.000 2.339 78 D HA 0.361 4.894 4.640 -0.178 0.000 0.256 78 D C -1.083 175.001 176.300 -0.360 0.000 1.214 78 D CA 0.604 54.424 54.000 -0.301 0.000 0.877 78 D CB 1.705 42.344 40.800 -0.268 0.000 1.111 78 D HN 0.327 nan 8.370 nan 0.000 0.478 79 V N 2.880 122.763 119.914 -0.051 0.000 2.891 79 V HA 0.109 4.122 4.120 -0.178 0.000 0.304 79 V C -1.617 174.557 176.094 0.133 0.000 1.171 79 V CA -0.850 61.474 62.300 0.040 0.000 0.943 79 V CB 2.587 34.521 31.823 0.185 0.000 1.037 79 V HN 0.338 nan 8.190 nan 0.000 0.427 80 D N 5.216 125.656 120.400 0.066 0.000 2.428 80 D HA 0.329 4.861 4.640 -0.178 0.000 0.221 80 D C 1.145 177.445 176.300 -0.001 0.000 1.123 80 D CA -0.157 53.878 54.000 0.058 0.000 0.869 80 D CB 1.230 42.016 40.800 -0.022 0.000 1.032 80 D HN 0.561 nan 8.370 nan 0.000 0.506 81 L N 2.445 123.673 121.223 0.008 0.000 2.353 81 L HA -0.128 4.105 4.340 -0.178 0.000 0.220 81 L C 1.184 177.909 176.870 -0.242 0.000 1.133 81 L CA 0.663 55.446 54.840 -0.096 0.000 0.798 81 L CB -0.118 41.833 42.059 -0.181 0.000 0.922 81 L HN 0.297 nan 8.230 nan 0.000 0.445 82 D N -0.040 120.082 120.400 -0.464 0.000 2.218 82 D HA -0.139 4.394 4.640 -0.178 0.000 0.204 82 D C 1.833 177.789 176.300 -0.573 0.000 0.976 82 D CA 0.841 54.208 54.000 -1.056 0.000 0.853 82 D CB -0.096 40.130 40.800 -0.956 0.000 0.939 82 D HN 0.263 nan 8.370 nan 0.000 0.481 83 N N -0.421 118.120 118.700 -0.264 0.000 2.424 83 N HA -0.030 4.603 4.740 -0.178 0.000 0.178 83 N C 1.774 177.269 175.510 -0.026 0.000 1.060 83 N CA 0.464 53.445 53.050 -0.114 0.000 0.901 83 N CB 0.596 39.043 38.487 -0.067 0.000 0.979 83 N HN 0.253 nan 8.380 nan 0.000 0.451 84 V N -2.037 117.871 119.914 -0.010 0.000 2.581 84 V HA 0.284 4.296 4.120 -0.178 0.000 0.240 84 V C 1.093 177.248 176.094 0.102 0.000 1.054 84 V CA 0.411 62.742 62.300 0.053 0.000 1.076 84 V CB -0.202 31.659 31.823 0.063 0.000 0.748 84 V HN -0.106 nan 8.190 nan 0.000 0.474 85 L N 1.745 123.052 121.223 0.140 0.000 2.358 85 L HA 0.542 4.775 4.340 -0.178 0.000 0.268 85 L C -2.202 174.919 176.870 0.418 0.000 1.032 85 L CA -1.992 52.989 54.840 0.236 0.000 0.805 85 L CB 1.662 43.865 42.059 0.241 0.000 1.253 85 L HN 0.103 nan 8.230 nan 0.000 0.452 86 P HA 0.071 nan 4.420 nan 0.000 0.277 86 P C -0.013 177.405 177.300 0.195 0.000 1.271 86 P CA -0.412 62.871 63.100 0.305 0.000 0.795 86 P CB 0.976 32.780 31.700 0.173 0.000 1.101 87 E N -0.125 119.958 120.200 -0.194 0.000 2.072 87 E HA -0.127 4.116 4.350 -0.178 0.000 0.191 87 E C -0.329 175.975 176.600 -0.493 0.000 0.985 87 E CA 0.969 56.881 56.400 -0.813 0.000 0.801 87 E CB -0.000 29.219 29.700 -0.801 0.000 0.750 87 E HN 0.389 nan 8.360 nan 0.000 0.452 88 W N 0.779 121.972 121.300 -0.179 0.000 2.475 88 W HA 0.384 4.936 4.660 -0.179 0.000 0.317 88 W C -0.378 176.116 176.519 -0.042 0.000 1.046 88 W CA -0.848 56.429 57.345 -0.112 0.000 1.215 88 W CB 1.482 30.844 29.460 -0.163 0.000 1.335 88 W HN -0.151 nan 8.180 nan 0.000 0.471 89 V N 0.510 120.537 119.914 0.189 0.000 3.105 89 V HA 0.708 4.721 4.120 -0.178 0.000 0.311 89 V C -0.841 175.303 176.094 0.085 0.000 1.287 89 V CA -1.815 60.551 62.300 0.110 0.000 1.066 89 V CB 2.181 34.041 31.823 0.063 0.000 1.105 89 V HN 0.518 nan 8.190 nan 0.000 0.462 90 R N -0.065 120.444 120.500 0.015 0.000 2.686 90 R HA 0.804 5.037 4.340 -0.178 0.000 0.283 90 R C -1.228 174.975 176.300 -0.161 0.000 0.978 90 R CA -0.558 55.526 56.100 -0.028 0.000 0.897 90 R CB 2.315 32.603 30.300 -0.020 0.000 1.192 90 R HN 0.990 nan 8.270 nan 0.000 0.457 91 V N -0.355 119.440 119.914 -0.199 0.000 2.630 91 V HA 1.017 5.029 4.120 -0.178 0.000 0.305 91 V C 0.114 176.033 176.094 -0.292 0.000 1.046 91 V CA -0.370 61.715 62.300 -0.358 0.000 0.934 91 V CB 1.526 33.098 31.823 -0.417 0.000 1.003 91 V HN 0.904 nan 8.190 nan 0.000 0.451 92 G N 2.257 110.602 108.800 -0.759 0.000 2.548 92 G HA2 0.628 4.481 3.960 -0.178 0.000 0.301 92 G HA3 0.628 4.481 3.960 -0.178 0.000 0.301 92 G C -1.949 172.435 174.900 -0.860 0.000 1.349 92 G CA -1.021 43.653 45.100 -0.710 0.000 0.792 92 G HN 0.840 nan 8.290 nan 0.000 0.481 93 L N 0.756 121.623 121.223 -0.593 0.000 2.362 93 L HA 0.741 4.974 4.340 -0.178 0.000 0.275 93 L C -0.112 176.720 176.870 -0.063 0.000 0.998 93 L CA -0.848 53.723 54.840 -0.449 0.000 0.820 93 L CB 2.171 43.736 42.059 -0.822 0.000 1.270 93 L HN 0.568 nan 8.230 nan 0.000 0.415 94 S N 2.026 117.735 115.700 0.014 0.000 2.548 94 S HA 0.944 5.307 4.470 -0.178 0.000 0.286 94 S C -1.090 173.445 174.600 -0.108 0.000 1.098 94 S CA -0.241 57.934 58.200 -0.042 0.000 0.930 94 S CB 1.947 65.047 63.200 -0.166 0.000 1.070 94 S HN 0.768 nan 8.310 nan 0.000 0.480 95 A N 2.085 124.841 122.820 -0.106 0.000 2.587 95 A HA 0.925 5.138 4.320 -0.178 0.000 0.293 95 A C -0.641 176.903 177.584 -0.067 0.000 1.087 95 A CA -0.400 51.589 52.037 -0.081 0.000 0.692 95 A CB 1.464 20.421 19.000 -0.072 0.000 1.291 95 A HN 1.731 nan 8.150 nan 0.000 0.407 96 S N -0.554 115.121 115.700 -0.041 0.000 2.588 96 S HA 0.899 5.262 4.470 -0.178 0.000 0.269 96 S C -0.568 174.023 174.600 -0.015 0.000 1.157 96 S CA 0.088 58.267 58.200 -0.035 0.000 0.824 96 S CB 1.440 64.614 63.200 -0.043 0.000 1.126 96 S HN 2.147 nan 8.310 nan 0.000 0.464 97 T N -1.734 112.806 114.554 -0.022 0.000 2.896 97 T HA 0.900 5.143 4.350 -0.178 0.000 0.297 97 T C 0.401 175.073 174.700 -0.047 0.000 1.108 97 T CA -0.213 61.875 62.100 -0.020 0.000 1.004 97 T CB 1.309 70.172 68.868 -0.010 0.000 1.159 97 T HN 1.300 nan 8.240 nan 0.000 0.499 98 G N 0.156 108.911 108.800 -0.076 0.000 3.088 98 G HA2 0.440 4.293 3.960 -0.178 0.000 0.197 98 G HA3 0.440 4.293 3.960 -0.178 0.000 0.197 98 G C 0.541 175.342 174.900 -0.166 0.000 1.611 98 G CA -0.024 45.007 45.100 -0.115 0.000 0.771 98 G HN 0.758 nan 8.290 nan 0.000 0.789 99 L N -0.400 120.649 121.223 -0.289 0.000 2.027 99 L HA 0.340 4.573 4.340 -0.178 0.000 0.206 99 L C 0.499 177.091 176.870 -0.464 0.000 1.074 99 L CA 0.909 55.487 54.840 -0.437 0.000 0.745 99 L CB -0.628 41.026 42.059 -0.675 0.000 0.898 99 L HN 0.296 nan 8.230 nan 0.000 0.433 100 Y N 0.965 121.192 120.300 -0.122 0.000 2.432 100 Y HA 0.546 4.989 4.550 -0.179 0.000 0.322 100 Y C 0.368 176.235 175.900 -0.054 0.000 1.246 100 Y CA -1.187 56.876 58.100 -0.062 0.000 1.268 100 Y CB 0.673 39.088 38.460 -0.075 0.000 1.276 100 Y HN 0.035 nan 8.280 nan 0.000 0.499 101 K N 0.488 120.988 120.400 0.165 0.000 2.495 101 K HA 0.688 4.901 4.320 -0.178 0.000 0.268 101 K C -1.555 175.097 176.600 0.087 0.000 1.008 101 K CA -0.866 55.473 56.287 0.087 0.000 0.882 101 K CB 3.026 35.558 32.500 0.054 0.000 1.443 101 K HN 0.862 nan 8.250 nan 0.000 0.447 102 E N -0.712 119.529 120.200 0.069 0.000 2.416 102 E HA 0.252 4.495 4.350 -0.178 0.000 0.280 102 E C -1.246 175.394 176.600 0.068 0.000 1.055 102 E CA -0.962 55.483 56.400 0.075 0.000 0.825 102 E CB 1.153 30.907 29.700 0.090 0.000 1.312 102 E HN 0.649 nan 8.360 nan 0.000 0.452 103 T N -0.588 114.013 114.554 0.077 0.000 2.869 103 T HA 0.384 4.627 4.350 -0.178 0.000 0.295 103 T C -0.240 174.515 174.700 0.092 0.000 0.987 103 T CA -0.671 61.472 62.100 0.071 0.000 1.109 103 T CB 0.102 69.015 68.868 0.075 0.000 0.932 103 T HN 0.503 nan 8.240 nan 0.000 0.518 104 N N 1.722 120.460 118.700 0.064 0.000 2.886 104 N HA 0.270 4.903 4.740 -0.178 0.000 0.285 104 N C -0.944 174.591 175.510 0.042 0.000 1.706 104 N CA -0.540 52.548 53.050 0.063 0.000 0.904 104 N CB 0.971 39.466 38.487 0.014 0.000 1.224 104 N HN 0.586 nan 8.380 nan 0.000 0.488 105 T N 1.362 115.971 114.554 0.091 0.000 2.845 105 T HA 0.377 4.620 4.350 -0.178 0.000 0.288 105 T C 0.103 174.868 174.700 0.109 0.000 0.980 105 T CA -0.254 61.886 62.100 0.066 0.000 1.071 105 T CB 1.155 70.074 68.868 0.084 0.000 0.941 105 T HN 0.095 nan 8.240 nan 0.000 0.487 106 I N 3.974 124.556 120.570 0.019 0.000 2.404 106 I HA 0.294 4.357 4.170 -0.178 0.000 0.293 106 I C 0.777 176.979 176.117 0.141 0.000 0.992 106 I CA -0.551 60.797 61.300 0.080 0.000 1.149 106 I CB 1.673 39.609 38.000 -0.107 0.000 1.315 106 I HN 0.640 nan 8.210 nan 0.000 0.446 107 L N 3.838 125.228 121.223 0.278 0.000 2.515 107 L HA 0.156 4.389 4.340 -0.178 0.000 0.223 107 L C 0.546 177.704 176.870 0.480 0.000 1.079 107 L CA 0.365 55.400 54.840 0.326 0.000 0.857 107 L CB 0.056 42.245 42.059 0.217 0.000 1.050 107 L HN 0.762 nan 8.230 nan 0.000 0.476 108 S N -2.209 113.813 115.700 0.537 0.000 2.567 108 S HA 0.538 4.901 4.470 -0.178 0.000 0.270 108 S C -2.142 172.895 174.600 0.727 0.000 1.152 108 S CA -0.707 57.831 58.200 0.563 0.000 0.835 108 S CB 2.314 65.718 63.200 0.340 0.000 1.115 108 S HN 0.148 nan 8.310 nan 0.000 0.459 109 W N 2.306 123.902 121.300 0.493 0.000 3.615 109 W HA 0.661 5.222 4.660 -0.166 0.000 0.319 109 W C -1.392 175.327 176.519 0.333 0.000 1.172 109 W CA -0.295 57.354 57.345 0.507 0.000 1.240 109 W CB 1.536 31.424 29.460 0.714 0.000 1.313 109 W HN 1.299 nan 8.180 nan 0.000 0.487 110 S N 4.592 120.397 115.700 0.176 0.000 2.548 110 S HA 0.880 5.243 4.470 -0.178 0.000 0.286 110 S C -1.679 172.626 174.600 -0.491 0.000 1.098 110 S CA -0.602 57.397 58.200 -0.334 0.000 0.930 110 S CB 2.654 65.766 63.200 -0.147 0.000 1.070 110 S HN 0.538 nan 8.310 nan 0.000 0.480 111 F N 0.906 120.100 119.950 -1.258 0.000 2.581 111 F HA 0.689 5.116 4.527 -0.167 0.000 0.311 111 F C -1.161 174.245 175.800 -0.656 0.000 1.113 111 F CA -0.002 57.410 58.000 -0.979 0.000 0.935 111 F CB 2.321 40.467 39.000 -1.423 0.000 1.232 111 F HN 0.757 nan 8.300 nan 0.000 0.445 112 T N 3.385 117.371 114.554 -0.947 0.000 2.937 112 T HA 0.546 4.789 4.350 -0.178 0.000 0.297 112 T C -1.222 173.062 174.700 -0.693 0.000 0.991 112 T CA -0.820 60.954 62.100 -0.545 0.000 0.990 112 T CB 1.356 70.094 68.868 -0.216 0.000 0.991 112 T HN 0.645 nan 8.240 nan 0.000 0.440 113 S N 3.027 118.490 115.700 -0.395 0.000 2.521 113 S HA 0.797 5.160 4.470 -0.178 0.000 0.295 113 S C -1.144 173.431 174.600 -0.041 0.000 1.098 113 S CA -1.061 57.049 58.200 -0.151 0.000 0.999 113 S CB 1.806 65.038 63.200 0.055 0.000 1.034 113 S HN 0.573 nan 8.310 nan 0.000 0.483 114 K N 1.921 122.312 120.400 -0.014 0.000 2.427 114 K HA 0.556 4.769 4.320 -0.178 0.000 0.252 114 K C -1.571 175.022 176.600 -0.012 0.000 0.931 114 K CA -0.591 55.686 56.287 -0.017 0.000 0.793 114 K CB 2.212 34.690 32.500 -0.036 0.000 1.211 114 K HN 0.584 nan 8.250 nan 0.000 0.426 115 L N 2.876 124.079 121.223 -0.033 0.000 2.372 115 L HA 0.368 4.601 4.340 -0.178 0.000 0.273 115 L C -0.779 176.058 176.870 -0.055 0.000 0.989 115 L CA -0.658 54.145 54.840 -0.062 0.000 0.841 115 L CB 1.601 43.574 42.059 -0.145 0.000 1.225 115 L HN 0.484 nan 8.230 nan 0.000 0.414 116 K N 2.562 122.937 120.400 -0.042 0.000 2.268 116 K HA 0.308 4.521 4.320 -0.178 0.000 0.276 116 K C 0.030 176.608 176.600 -0.037 0.000 1.080 116 K CA -0.091 56.173 56.287 -0.038 0.000 0.910 116 K CB 1.329 33.813 32.500 -0.028 0.000 1.163 116 K HN 0.514 nan 8.250 nan 0.000 0.465 117 S N 2.517 118.191 115.700 -0.044 0.000 2.598 117 S HA 0.164 4.527 4.470 -0.178 0.000 0.267 117 S C 0.359 174.945 174.600 -0.023 0.000 1.189 117 S CA -0.592 57.589 58.200 -0.032 0.000 1.010 117 S CB 0.407 63.587 63.200 -0.034 0.000 1.084 117 S HN 0.712 nan 8.310 nan 0.000 0.541 118 N N 1.799 120.491 118.700 -0.013 0.000 3.254 118 N HA 0.204 4.837 4.740 -0.178 0.000 0.308 118 N C -1.379 174.124 175.510 -0.013 0.000 1.281 118 N CA 0.099 53.145 53.050 -0.008 0.000 1.212 118 N CB -0.100 38.388 38.487 0.002 0.000 1.478 118 N HN 0.283 nan 8.380 nan 0.000 0.548 119 S N -0.196 115.490 115.700 -0.024 0.000 2.652 119 S HA 0.109 4.472 4.470 -0.178 0.000 0.273 119 S C -0.219 174.359 174.600 -0.037 0.000 1.172 119 S CA -0.763 57.418 58.200 -0.032 0.000 1.009 119 S CB 1.597 64.765 63.200 -0.052 0.000 1.094 119 S HN 0.100 nan 8.310 nan 0.000 0.471 120 T N 3.724 118.276 114.554 -0.005 0.000 2.738 120 T HA 0.152 4.395 4.350 -0.178 0.000 0.277 120 T C 0.957 175.701 174.700 0.074 0.000 0.981 120 T CA 1.604 63.722 62.100 0.030 0.000 1.211 120 T CB -0.488 68.406 68.868 0.044 0.000 0.932 120 T HN 1.194 nan 8.240 nan 0.000 0.522 121 H N 1.322 120.388 119.070 -0.007 0.000 4.291 121 H HA -0.160 4.285 4.556 -0.184 0.000 0.127 121 H C 0.057 175.382 175.328 -0.004 0.000 0.703 121 H CA 1.751 57.794 56.048 -0.007 0.000 1.250 121 H CB -1.517 28.241 29.762 -0.006 0.000 0.705 121 H HN 0.517 nan 8.280 nan 0.000 0.553 122 E N 2.262 122.226 120.200 -0.393 0.000 2.053 122 E HA 0.276 4.519 4.350 -0.178 0.000 0.297 122 E C -0.314 176.180 176.600 -0.175 0.000 1.173 122 E CA 0.780 56.956 56.400 -0.374 0.000 1.219 122 E CB -0.030 29.527 29.700 -0.238 0.000 1.103 122 E HN 0.459 nan 8.360 nan 0.000 0.476 123 T N 1.757 116.231 114.554 -0.135 0.000 2.829 123 T HA 0.420 4.662 4.350 -0.178 0.000 0.282 123 T C 0.116 174.795 174.700 -0.035 0.000 0.990 123 T CA -0.847 61.220 62.100 -0.054 0.000 1.028 123 T CB 0.820 69.681 68.868 -0.012 0.000 0.951 123 T HN 0.085 nan 8.240 nan 0.000 0.460 124 N N 1.205 119.892 118.700 -0.022 0.000 2.405 124 N HA 0.761 5.394 4.740 -0.178 0.000 0.299 124 N C -0.906 174.614 175.510 0.017 0.000 1.075 124 N CA -0.487 52.569 53.050 0.009 0.000 0.884 124 N CB 1.652 40.150 38.487 0.018 0.000 1.194 124 N HN 0.857 nan 8.380 nan 0.000 0.491 125 A N 0.943 123.788 122.820 0.042 0.000 2.572 125 A HA 0.760 4.973 4.320 -0.178 0.000 0.295 125 A C -1.870 175.761 177.584 0.077 0.000 1.072 125 A CA -0.489 51.571 52.037 0.040 0.000 0.691 125 A CB 1.181 20.189 19.000 0.013 0.000 1.291 125 A HN 0.529 nan 8.150 nan 0.000 0.404 126 L N 1.050 122.321 121.223 0.080 0.000 2.422 126 L HA 0.874 5.107 4.340 -0.178 0.000 0.264 126 L C -1.138 175.781 176.870 0.082 0.000 0.984 126 L CA -0.083 54.831 54.840 0.125 0.000 0.819 126 L CB 2.161 44.343 42.059 0.205 0.000 1.330 126 L HN 1.007 nan 8.230 nan 0.000 0.410 127 H N 3.675 122.710 119.070 -0.058 0.000 2.954 127 H HA 0.709 5.239 4.556 -0.044 0.000 0.361 127 H C -1.888 173.327 175.328 -0.188 0.000 1.122 127 H CA -0.601 55.327 56.048 -0.199 0.000 1.217 127 H CB 1.440 31.099 29.762 -0.171 0.000 1.776 127 H HN 0.541 nan 8.280 nan 0.000 0.533 128 F N 3.105 122.453 119.950 -1.003 0.000 2.601 128 F HA 0.631 5.056 4.527 -0.170 0.000 0.309 128 F C -1.781 173.312 175.800 -1.178 0.000 1.089 128 F CA -1.338 56.031 58.000 -1.053 0.000 0.940 128 F CB 1.762 40.038 39.000 -1.206 0.000 1.273 128 F HN 0.594 nan 8.300 nan 0.000 0.450 129 M N 4.239 123.402 119.600 -0.729 0.000 2.183 129 M HA 0.579 4.952 4.480 -0.178 0.000 0.277 129 M C -2.512 173.513 176.300 -0.458 0.000 0.995 129 M CA -0.316 54.679 55.300 -0.508 0.000 0.969 129 M CB 1.432 33.872 32.600 -0.267 0.000 1.659 129 M HN 0.650 nan 8.290 nan 0.000 0.462 130 F N 3.945 123.891 119.950 -0.007 0.000 2.402 130 F HA 0.446 4.877 4.527 -0.160 0.000 0.355 130 F C 0.839 176.543 175.800 -0.159 0.000 1.123 130 F CA -0.618 57.257 58.000 -0.208 0.000 1.021 130 F CB 0.955 39.654 39.000 -0.503 0.000 1.160 130 F HN 0.593 nan 8.300 nan 0.000 0.451 131 N N 1.809 120.519 118.700 0.017 0.000 2.205 131 N HA 0.036 4.668 4.740 -0.178 0.000 0.201 131 N C -0.404 175.133 175.510 0.045 0.000 1.128 131 N CA 0.327 53.417 53.050 0.068 0.000 0.867 131 N CB 0.800 39.324 38.487 0.062 0.000 0.996 131 N HN 0.667 nan 8.380 nan 0.000 0.503 132 Q N -0.320 119.421 119.800 -0.097 0.000 2.479 132 Q HA 0.293 4.526 4.340 -0.178 0.000 0.276 132 Q C -1.874 173.963 176.000 -0.271 0.000 0.989 132 Q CA -0.441 55.343 55.803 -0.032 0.000 0.864 132 Q CB 1.303 30.058 28.738 0.030 0.000 1.444 132 Q HN -0.132 nan 8.270 nan 0.000 0.388 133 F N 0.525 120.533 119.950 0.097 0.000 2.508 133 F HA 0.537 4.959 4.527 -0.174 0.000 0.325 133 F C 0.259 176.077 175.800 0.030 0.000 1.090 133 F CA -0.436 57.586 58.000 0.037 0.000 0.945 133 F CB 2.374 41.370 39.000 -0.007 0.000 1.156 133 F HN 0.331 nan 8.300 nan 0.000 0.463 134 S N 1.452 117.245 115.700 0.154 0.000 2.687 134 S HA 0.253 4.616 4.470 -0.178 0.000 0.283 134 S C 1.162 175.815 174.600 0.088 0.000 1.170 134 S CA -0.957 57.301 58.200 0.097 0.000 1.008 134 S CB 1.742 64.977 63.200 0.059 0.000 1.026 134 S HN 0.743 nan 8.310 nan 0.000 0.541 135 K N 0.432 120.867 120.400 0.058 0.000 2.097 135 K HA -0.115 4.098 4.320 -0.178 0.000 0.206 135 K C -0.117 176.500 176.600 0.028 0.000 1.049 135 K CA 1.487 57.798 56.287 0.040 0.000 0.933 135 K CB 0.048 32.566 32.500 0.029 0.000 0.717 135 K HN 0.541 nan 8.250 nan 0.000 0.442 136 D N 0.851 121.265 120.400 0.024 0.000 2.434 136 D HA 0.050 4.582 4.640 -0.178 0.000 0.275 136 D C -1.428 174.877 176.300 0.008 0.000 1.172 136 D CA -0.387 53.619 54.000 0.010 0.000 0.916 136 D CB 0.975 41.775 40.800 0.001 0.000 1.041 136 D HN -0.037 nan 8.370 nan 0.000 0.501 137 Q N 2.680 122.488 119.800 0.014 0.000 2.553 137 Q HA 0.158 4.391 4.340 -0.178 0.000 0.221 137 Q C 0.707 176.693 176.000 -0.024 0.000 1.219 137 Q CA 0.046 55.854 55.803 0.007 0.000 0.955 137 Q CB 0.447 29.200 28.738 0.025 0.000 1.399 137 Q HN 0.275 nan 8.270 nan 0.000 0.551 138 K N 1.314 121.685 120.400 -0.048 0.000 2.442 138 K HA -0.124 4.089 4.320 -0.178 0.000 0.198 138 K C 0.028 176.508 176.600 -0.199 0.000 1.044 138 K CA 1.181 57.399 56.287 -0.116 0.000 0.948 138 K CB 0.321 32.737 32.500 -0.141 0.000 0.762 138 K HN 0.599 nan 8.250 nan 0.000 0.472 139 D N -0.065 120.262 120.400 -0.122 0.000 2.342 139 D HA 0.047 4.580 4.640 -0.178 0.000 0.221 139 D C 0.197 176.432 176.300 -0.107 0.000 1.101 139 D CA 0.075 53.967 54.000 -0.181 0.000 0.837 139 D CB 0.025 40.806 40.800 -0.031 0.000 0.938 139 D HN 0.023 nan 8.370 nan 0.000 0.508 140 L N 0.174 121.389 121.223 -0.014 0.000 2.354 140 L HA 0.505 4.738 4.340 -0.178 0.000 0.269 140 L C -0.414 176.504 176.870 0.080 0.000 1.005 140 L CA -1.163 53.703 54.840 0.043 0.000 0.819 140 L CB 2.588 44.659 42.059 0.021 0.000 1.311 140 L HN -0.170 nan 8.230 nan 0.000 0.423 141 I N 3.683 124.292 120.570 0.066 0.000 2.359 141 I HA 0.318 4.381 4.170 -0.178 0.000 0.284 141 I C -0.511 175.617 176.117 0.019 0.000 1.018 141 I CA -0.357 60.964 61.300 0.036 0.000 1.173 141 I CB 1.079 39.065 38.000 -0.023 0.000 1.326 141 I HN 0.300 nan 8.210 nan 0.000 0.462 142 L N 6.793 128.019 121.223 0.006 0.000 2.312 142 L HA 0.449 4.682 4.340 -0.178 0.000 0.281 142 L C -0.116 176.743 176.870 -0.018 0.000 1.070 142 L CA -0.325 54.507 54.840 -0.014 0.000 0.805 142 L CB 0.876 42.921 42.059 -0.025 0.000 1.174 142 L HN 0.576 nan 8.230 nan 0.000 0.434 143 Q N 1.329 121.114 119.800 -0.026 0.000 2.394 143 Q HA 0.606 4.839 4.340 -0.178 0.000 0.273 143 Q C 0.356 176.329 176.000 -0.044 0.000 1.089 143 Q CA -0.134 55.649 55.803 -0.032 0.000 0.812 143 Q CB 2.547 31.268 28.738 -0.029 0.000 1.353 143 Q HN 0.824 nan 8.270 nan 0.000 0.438 144 G N 2.106 110.879 108.800 -0.045 0.000 2.536 144 G HA2 -0.295 3.558 3.960 -0.178 0.000 0.280 144 G HA3 -0.295 3.558 3.960 -0.178 0.000 0.280 144 G C -0.122 174.752 174.900 -0.043 0.000 1.152 144 G CA 0.291 45.362 45.100 -0.048 0.000 0.970 144 G HN 0.723 nan 8.290 nan 0.000 0.549 145 D N 2.096 122.469 120.400 -0.046 0.000 2.328 145 D HA 0.455 4.988 4.640 -0.178 0.000 0.221 145 D C 1.322 177.594 176.300 -0.047 0.000 1.072 145 D CA 0.841 54.816 54.000 -0.042 0.000 0.850 145 D CB 0.001 40.777 40.800 -0.039 0.000 0.922 145 D HN 0.846 nan 8.370 nan 0.000 0.516 146 A N 1.119 123.905 122.820 -0.057 0.000 2.477 146 A HA 0.455 4.668 4.320 -0.178 0.000 0.246 146 A C 0.765 178.311 177.584 -0.064 0.000 1.078 146 A CA 0.103 52.097 52.037 -0.072 0.000 0.770 146 A CB 0.131 19.080 19.000 -0.086 0.000 1.011 146 A HN 0.155 nan 8.150 nan 0.000 0.494 147 T N -0.725 113.785 114.554 -0.074 0.000 2.864 147 T HA 0.819 5.062 4.350 -0.178 0.000 0.299 147 T C -0.239 174.414 174.700 -0.078 0.000 1.166 147 T CA -0.056 62.010 62.100 -0.057 0.000 1.007 147 T CB 1.584 70.431 68.868 -0.036 0.000 1.219 147 T HN 1.334 nan 8.240 nan 0.000 0.506 148 T N -3.025 111.503 114.554 -0.045 0.000 2.864 148 T HA 0.749 4.992 4.350 -0.178 0.000 0.289 148 T C 1.123 175.843 174.700 0.032 0.000 1.082 148 T CA 0.011 62.097 62.100 -0.024 0.000 1.009 148 T CB 1.141 70.022 68.868 0.023 0.000 1.234 148 T HN 2.174 nan 8.240 nan 0.000 0.526 149 G N 0.894 109.746 108.800 0.087 0.000 2.284 149 G HA2 -0.273 3.580 3.960 -0.178 0.000 0.247 149 G HA3 -0.273 3.580 3.960 -0.178 0.000 0.247 149 G C 0.383 175.323 174.900 0.067 0.000 1.012 149 G CA 0.341 45.492 45.100 0.084 0.000 0.618 149 G HN 1.701 nan 8.290 nan 0.000 0.521 150 T N 0.059 114.641 114.554 0.046 0.000 2.825 150 T HA 0.437 4.680 4.350 -0.178 0.000 0.270 150 T C 0.415 175.147 174.700 0.053 0.000 0.919 150 T CA 0.703 62.825 62.100 0.037 0.000 1.159 150 T CB 0.350 69.229 68.868 0.017 0.000 0.889 150 T HN 0.607 nan 8.240 nan 0.000 0.565 151 D N 1.670 122.106 120.400 0.059 0.000 3.068 151 D HA -0.116 4.417 4.640 -0.178 0.000 0.218 151 D C 1.177 177.535 176.300 0.097 0.000 1.145 151 D CA 1.456 55.498 54.000 0.069 0.000 0.896 151 D CB -1.478 39.360 40.800 0.063 0.000 1.105 151 D HN 1.206 nan 8.370 nan 0.000 0.423 152 G N -1.037 107.831 108.800 0.113 0.000 2.160 152 G HA2 -0.338 3.515 3.960 -0.178 0.000 0.251 152 G HA3 -0.338 3.515 3.960 -0.178 0.000 0.251 152 G C 0.088 175.145 174.900 0.263 0.000 1.008 152 G CA 0.343 45.541 45.100 0.163 0.000 0.724 152 G HN 0.437 nan 8.290 nan 0.000 0.514 153 N N -1.043 117.775 118.700 0.198 0.000 2.453 153 N HA 0.718 5.351 4.740 -0.178 0.000 0.290 153 N C -0.713 174.763 175.510 -0.058 0.000 1.250 153 N CA -0.795 52.352 53.050 0.162 0.000 0.815 153 N CB 1.584 40.126 38.487 0.092 0.000 1.381 153 N HN 0.290 nan 8.380 nan 0.000 0.510 154 L N 1.046 122.051 121.223 -0.362 0.000 2.280 154 L HA 0.401 4.634 4.340 -0.178 0.000 0.287 154 L C -0.592 176.120 176.870 -0.264 0.000 1.023 154 L CA -0.181 54.347 54.840 -0.521 0.000 0.819 154 L CB 0.583 41.984 42.059 -1.097 0.000 1.212 154 L HN 0.307 nan 8.230 nan 0.000 0.420 155 E N 6.242 126.341 120.200 -0.168 0.000 2.055 155 E HA 0.189 4.432 4.350 -0.178 0.000 0.274 155 E C 0.706 177.241 176.600 -0.109 0.000 0.949 155 E CA -0.207 56.133 56.400 -0.099 0.000 0.775 155 E CB 1.646 31.314 29.700 -0.054 0.000 1.097 155 E HN 0.774 nan 8.360 nan 0.000 0.404 156 L N 1.364 122.521 121.223 -0.110 0.000 2.156 156 L HA -0.074 4.159 4.340 -0.178 0.000 0.208 156 L C 1.325 178.151 176.870 -0.074 0.000 1.095 156 L CA 1.118 55.892 54.840 -0.109 0.000 0.770 156 L CB -0.189 41.795 42.059 -0.126 0.000 0.914 156 L HN 0.412 nan 8.230 nan 0.000 0.439 157 T N -3.340 111.184 114.554 -0.050 0.000 2.930 157 T HA 0.470 4.713 4.350 -0.178 0.000 0.290 157 T C -0.282 174.402 174.700 -0.027 0.000 1.052 157 T CA -0.965 61.113 62.100 -0.037 0.000 1.017 157 T CB 2.267 71.119 68.868 -0.027 0.000 1.137 157 T HN -0.169 nan 8.240 nan 0.000 0.511 158 R N 0.448 120.934 120.500 -0.023 0.000 2.522 158 R HA 0.487 4.720 4.340 -0.178 0.000 0.284 158 R C -1.107 175.189 176.300 -0.006 0.000 1.032 158 R CA 0.015 56.105 56.100 -0.016 0.000 1.049 158 R CB -0.361 29.928 30.300 -0.017 0.000 0.956 158 R HN 0.600 nan 8.270 nan 0.000 0.422 159 V N 4.306 124.218 119.914 -0.003 0.000 2.577 159 V HA 0.347 4.360 4.120 -0.178 0.000 0.303 159 V C -0.379 175.717 176.094 0.004 0.000 1.042 159 V CA -0.862 61.441 62.300 0.005 0.000 0.872 159 V CB 1.909 33.737 31.823 0.009 0.000 0.998 159 V HN 0.996 nan 8.190 nan 0.000 0.423 160 S N 2.386 118.090 115.700 0.007 0.000 2.603 160 S HA 0.212 4.575 4.470 -0.178 0.000 0.268 160 S C 1.589 176.194 174.600 0.008 0.000 1.317 160 S CA 0.090 58.294 58.200 0.006 0.000 1.012 160 S CB 1.345 64.548 63.200 0.006 0.000 0.926 160 S HN 1.247 nan 8.310 nan 0.000 0.539 161 S N 1.648 117.352 115.700 0.007 0.000 2.399 161 S HA -0.327 4.036 4.470 -0.178 0.000 0.235 161 S C 1.381 175.988 174.600 0.012 0.000 1.063 161 S CA 1.692 59.897 58.200 0.009 0.000 1.070 161 S CB -1.326 61.878 63.200 0.008 0.000 0.904 161 S HN 0.955 nan 8.310 nan 0.000 0.456 162 N N 1.699 120.407 118.700 0.012 0.000 2.471 162 N HA 0.151 4.784 4.740 -0.178 0.000 0.205 162 N C 1.143 176.663 175.510 0.017 0.000 1.251 162 N CA 0.712 53.771 53.050 0.014 0.000 0.843 162 N CB -0.588 37.906 38.487 0.012 0.000 1.044 162 N HN 0.812 nan 8.380 nan 0.000 0.461 163 G N -0.364 108.447 108.800 0.018 0.000 2.168 163 G HA2 -0.278 3.575 3.960 -0.178 0.000 0.257 163 G HA3 -0.278 3.575 3.960 -0.178 0.000 0.257 163 G C -0.335 174.579 174.900 0.023 0.000 0.997 163 G CA 0.322 45.435 45.100 0.022 0.000 0.708 163 G HN 0.448 nan 8.290 nan 0.000 0.520 164 S N 2.406 118.118 115.700 0.020 0.000 2.475 164 S HA 0.574 4.936 4.470 -0.178 0.000 0.281 164 S C -1.451 173.162 174.600 0.022 0.000 1.198 164 S CA -0.834 57.380 58.200 0.022 0.000 1.063 164 S CB 2.127 65.339 63.200 0.020 0.000 0.972 164 S HN 0.377 nan 8.310 nan 0.000 0.486 165 P HA 0.115 nan 4.420 nan 0.000 0.272 165 P C -0.940 176.372 177.300 0.020 0.000 1.240 165 P CA -0.373 62.743 63.100 0.027 0.000 0.791 165 P CB 0.567 32.291 31.700 0.039 0.000 0.978 166 Q N -0.262 119.545 119.800 0.012 0.000 2.399 166 Q HA 0.591 4.824 4.340 -0.178 0.000 0.276 166 Q C 0.247 176.245 176.000 -0.003 0.000 1.098 166 Q CA -0.857 54.947 55.803 0.003 0.000 0.827 166 Q CB 2.303 31.038 28.738 -0.005 0.000 1.386 166 Q HN 0.537 nan 8.270 nan 0.000 0.443 167 G N -0.459 108.332 108.800 -0.015 0.000 2.511 167 G HA2 0.350 4.203 3.960 -0.178 0.000 0.316 167 G HA3 0.350 4.203 3.960 -0.178 0.000 0.316 167 G C -0.200 174.676 174.900 -0.040 0.000 1.210 167 G CA -0.495 44.586 45.100 -0.032 0.000 0.969 167 G HN 0.594 nan 8.290 nan 0.000 0.492 168 S N -1.602 114.066 115.700 -0.053 0.000 3.521 168 S HA -0.178 4.185 4.470 -0.178 0.000 0.362 168 S C 0.516 175.090 174.600 -0.042 0.000 1.044 168 S CA 1.051 59.220 58.200 -0.051 0.000 1.091 168 S CB -1.387 61.782 63.200 -0.051 0.000 0.908 168 S HN 0.972 nan 8.310 nan 0.000 0.473 169 S N 0.007 115.684 115.700 -0.038 0.000 2.578 169 S HA 0.814 5.177 4.470 -0.178 0.000 0.301 169 S C -0.276 174.298 174.600 -0.044 0.000 1.091 169 S CA -0.392 57.786 58.200 -0.037 0.000 1.032 169 S CB 1.302 64.484 63.200 -0.029 0.000 1.064 169 S HN 0.511 nan 8.310 nan 0.000 0.508 170 V N 1.303 121.187 119.914 -0.050 0.000 2.932 170 V HA 0.951 4.964 4.120 -0.178 0.000 0.307 170 V C 0.184 176.238 176.094 -0.067 0.000 1.147 170 V CA -0.636 61.626 62.300 -0.064 0.000 0.951 170 V CB 1.432 33.210 31.823 -0.074 0.000 1.031 170 V HN 1.089 nan 8.190 nan 0.000 0.426 171 G N 2.174 110.928 108.800 -0.077 0.000 2.703 171 G HA2 0.781 4.634 3.960 -0.178 0.000 0.294 171 G HA3 0.781 4.634 3.960 -0.178 0.000 0.294 171 G C -1.712 173.140 174.900 -0.080 0.000 1.451 171 G CA -0.890 44.164 45.100 -0.075 0.000 0.869 171 G HN 0.654 nan 8.290 nan 0.000 0.516 172 R N -0.639 119.825 120.500 -0.059 0.000 2.698 172 R HA 0.743 4.976 4.340 -0.178 0.000 0.275 172 R C -1.033 175.256 176.300 -0.018 0.000 1.001 172 R CA -0.779 55.314 56.100 -0.011 0.000 0.896 172 R CB 2.639 32.964 30.300 0.042 0.000 1.218 172 R HN 0.869 nan 8.270 nan 0.000 0.462 173 A N 3.110 125.908 122.820 -0.036 0.000 2.353 173 A HA 0.680 4.893 4.320 -0.178 0.000 0.299 173 A C -1.459 176.149 177.584 0.039 0.000 1.089 173 A CA -0.569 51.450 52.037 -0.030 0.000 0.736 173 A CB 0.722 19.651 19.000 -0.119 0.000 1.195 173 A HN 0.380 nan 8.150 nan 0.000 0.447 174 L N 2.045 123.333 121.223 0.107 0.000 2.362 174 L HA 0.570 4.802 4.340 -0.178 0.000 0.271 174 L C -0.247 176.741 176.870 0.196 0.000 1.002 174 L CA -0.400 54.523 54.840 0.137 0.000 0.818 174 L CB 1.346 43.423 42.059 0.030 0.000 1.298 174 L HN 0.671 nan 8.230 nan 0.000 0.420 175 F N 0.983 120.950 119.950 0.029 0.000 2.518 175 F HA 0.049 4.475 4.527 -0.168 0.000 0.359 175 F C 1.181 176.962 175.800 -0.032 0.000 1.118 175 F CA 0.139 58.055 58.000 -0.141 0.000 1.287 175 F CB 0.486 39.210 39.000 -0.461 0.000 1.132 175 F HN 0.508 nan 8.300 nan 0.000 0.587 176 Y N 4.054 123.898 120.300 -0.759 0.000 2.128 176 Y HA -0.032 4.410 4.550 -0.181 0.000 0.284 176 Y C 1.280 176.962 175.900 -0.363 0.000 1.154 176 Y CA 1.574 59.363 58.100 -0.518 0.000 1.149 176 Y CB -0.490 37.647 38.460 -0.539 0.000 0.976 176 Y HN 0.574 nan 8.280 nan 0.000 0.505 177 A N 0.822 123.473 122.820 -0.281 0.000 2.363 177 A HA 0.380 4.593 4.320 -0.178 0.000 0.270 177 A C -2.408 175.268 177.584 0.153 0.000 1.121 177 A CA -1.425 50.623 52.037 0.019 0.000 0.800 177 A CB -0.274 18.824 19.000 0.164 0.000 1.052 177 A HN 0.151 nan 8.150 nan 0.000 0.493 178 P HA 0.274 nan 4.420 nan 0.000 0.269 178 P C -0.873 176.684 177.300 0.428 0.000 1.209 178 P CA 0.016 63.254 63.100 0.229 0.000 0.776 178 P CB 0.747 32.531 31.700 0.140 0.000 0.876 179 V N 2.445 122.590 119.914 0.386 0.000 2.448 179 V HA 0.184 4.197 4.120 -0.178 0.000 0.295 179 V C 0.043 176.191 176.094 0.090 0.000 1.025 179 V CA -0.484 61.994 62.300 0.297 0.000 0.859 179 V CB 1.206 33.163 31.823 0.223 0.000 0.988 179 V HN 0.573 nan 8.190 nan 0.000 0.431 180 H N 3.835 122.682 119.070 -0.371 0.000 3.118 180 H HA 0.221 4.669 4.556 -0.179 0.000 0.266 180 H C 0.931 176.033 175.328 -0.378 0.000 1.465 180 H CA -0.478 55.001 56.048 -0.949 0.000 1.460 180 H CB 0.755 29.796 29.762 -1.202 0.000 1.661 180 H HN 0.672 nan 8.280 nan 0.000 0.516 181 I N 5.670 126.196 120.570 -0.075 0.000 2.546 181 I HA -0.064 3.999 4.170 -0.178 0.000 0.255 181 I C 0.051 176.301 176.117 0.222 0.000 1.163 181 I CA 0.569 61.941 61.300 0.121 0.000 1.457 181 I CB 0.061 38.172 38.000 0.184 0.000 1.092 181 I HN 0.552 nan 8.210 nan 0.000 0.434 182 W N -0.309 120.967 121.300 -0.040 0.000 3.137 182 W HA 0.624 5.176 4.660 -0.181 0.000 0.324 182 W C -1.243 175.183 176.519 -0.156 0.000 1.253 182 W CA -0.747 56.563 57.345 -0.057 0.000 1.183 182 W CB 0.798 30.285 29.460 0.046 0.000 1.424 182 W HN -0.250 nan 8.180 nan 0.000 0.566 183 E N 0.803 121.071 120.200 0.113 0.000 2.335 183 E HA 0.201 4.444 4.350 -0.178 0.000 0.280 183 E C 0.517 177.260 176.600 0.238 0.000 0.918 183 E CA -0.073 56.298 56.400 -0.049 0.000 0.765 183 E CB 2.586 32.077 29.700 -0.349 0.000 1.218 183 E HN 0.468 nan 8.360 nan 0.000 0.425 184 S N 1.079 116.939 115.700 0.266 0.000 2.447 184 S HA -0.081 4.282 4.470 -0.178 0.000 0.233 184 S C 1.202 175.880 174.600 0.130 0.000 1.006 184 S CA 0.994 59.346 58.200 0.254 0.000 0.957 184 S CB 0.008 63.357 63.200 0.249 0.000 0.773 184 S HN 0.311 nan 8.310 nan 0.000 0.507 185 S N 1.528 117.277 115.700 0.082 0.000 2.634 185 S HA 0.555 4.918 4.470 -0.178 0.000 0.221 185 S C 0.604 175.219 174.600 0.025 0.000 0.952 185 S CA 0.011 58.239 58.200 0.047 0.000 0.930 185 S CB -0.048 63.173 63.200 0.035 0.000 0.780 185 S HN 0.703 nan 8.310 nan 0.000 0.498 186 A N 1.065 123.904 122.820 0.032 0.000 2.366 186 A HA 0.506 4.719 4.320 -0.178 0.000 0.272 186 A C 1.179 178.772 177.584 0.014 0.000 1.135 186 A CA -0.469 51.575 52.037 0.012 0.000 0.804 186 A CB 0.352 19.360 19.000 0.014 0.000 1.064 186 A HN 0.167 nan 8.150 nan 0.000 0.499 187 V N 2.651 122.564 119.914 -0.002 0.000 2.446 187 V HA 0.000 4.013 4.120 -0.178 0.000 0.244 187 V C 0.492 176.578 176.094 -0.014 0.000 1.039 187 V CA 1.418 63.714 62.300 -0.007 0.000 1.045 187 V CB -0.486 31.330 31.823 -0.012 0.000 0.681 187 V HN 0.644 nan 8.190 nan 0.000 0.459 188 V N -1.333 118.571 119.914 -0.016 0.000 3.012 188 V HA 0.891 4.904 4.120 -0.178 0.000 0.307 188 V C -0.703 175.384 176.094 -0.012 0.000 1.166 188 V CA -0.309 61.976 62.300 -0.024 0.000 0.974 188 V CB 1.586 33.386 31.823 -0.039 0.000 1.040 188 V HN 0.246 nan 8.190 nan 0.000 0.428 189 A N 2.365 125.184 122.820 -0.001 0.000 2.539 189 A HA 1.075 5.288 4.320 -0.178 0.000 0.296 189 A C -0.506 177.101 177.584 0.038 0.000 1.073 189 A CA -0.032 52.032 52.037 0.045 0.000 0.700 189 A CB 2.184 21.256 19.000 0.120 0.000 1.296 189 A HN 1.985 nan 8.150 nan 0.000 0.405 190 S N -0.350 115.399 115.700 0.081 0.000 2.597 190 S HA 0.790 5.153 4.470 -0.178 0.000 0.274 190 S C -0.950 173.722 174.600 0.121 0.000 1.132 190 S CA -0.537 57.681 58.200 0.030 0.000 0.835 190 S CB 0.584 63.732 63.200 -0.088 0.000 1.092 190 S HN 2.044 nan 8.310 nan 0.000 0.457 191 F N -0.816 119.163 119.950 0.048 0.000 2.626 191 F HA 0.929 5.344 4.527 -0.186 0.000 0.311 191 F C -0.830 174.906 175.800 -0.107 0.000 1.088 191 F CA -0.825 57.104 58.000 -0.117 0.000 0.949 191 F CB 1.560 40.548 39.000 -0.019 0.000 1.322 191 F HN 0.863 nan 8.300 nan 0.000 0.461 192 E N 1.172 121.377 120.200 0.007 0.000 2.290 192 E HA 0.749 4.992 4.350 -0.178 0.000 0.274 192 E C -1.821 174.788 176.600 0.014 0.000 0.889 192 E CA -1.064 55.335 56.400 -0.002 0.000 0.760 192 E CB 2.214 31.857 29.700 -0.094 0.000 1.206 192 E HN 1.096 nan 8.360 nan 0.000 0.419 193 A N 2.627 125.514 122.820 0.111 0.000 2.414 193 A HA 0.820 5.033 4.320 -0.178 0.000 0.306 193 A C -0.985 176.653 177.584 0.090 0.000 1.054 193 A CA -0.491 51.603 52.037 0.096 0.000 0.724 193 A CB 2.107 20.997 19.000 -0.183 0.000 1.267 193 A HN 0.471 nan 8.150 nan 0.000 0.418 194 T N 1.659 116.336 114.554 0.205 0.000 2.956 194 T HA 0.705 4.948 4.350 -0.178 0.000 0.312 194 T C -1.135 173.815 174.700 0.416 0.000 1.151 194 T CA -0.239 61.956 62.100 0.158 0.000 1.024 194 T CB 0.986 69.903 68.868 0.082 0.000 1.140 194 T HN 1.216 nan 8.240 nan 0.000 0.473 195 F N -0.813 119.209 119.950 0.121 0.000 2.641 195 F HA 0.777 5.194 4.527 -0.182 0.000 0.308 195 F C -0.408 175.484 175.800 0.154 0.000 1.105 195 F CA -1.142 56.977 58.000 0.198 0.000 0.964 195 F CB 0.941 40.026 39.000 0.142 0.000 1.294 195 F HN 0.560 nan 8.300 nan 0.000 0.442 196 T N 0.702 115.444 114.554 0.314 0.000 2.859 196 T HA 0.830 5.073 4.350 -0.178 0.000 0.281 196 T C -0.948 173.953 174.700 0.335 0.000 1.005 196 T CA -0.530 61.651 62.100 0.134 0.000 1.025 196 T CB 1.601 70.509 68.868 0.067 0.000 0.977 196 T HN 0.974 nan 8.240 nan 0.000 0.458 197 F N 0.861 120.891 119.950 0.134 0.000 2.629 197 F HA 0.866 5.284 4.527 -0.181 0.000 0.316 197 F C -1.839 174.060 175.800 0.166 0.000 1.081 197 F CA -1.989 56.122 58.000 0.184 0.000 0.954 197 F CB 1.505 40.655 39.000 0.251 0.000 1.337 197 F HN 0.623 nan 8.300 nan 0.000 0.474 198 L N 3.158 124.579 121.223 0.331 0.000 2.446 198 L HA 0.628 4.860 4.340 -0.178 0.000 0.268 198 L C -1.702 175.346 176.870 0.296 0.000 0.975 198 L CA -0.544 54.437 54.840 0.234 0.000 0.848 198 L CB 1.354 43.495 42.059 0.138 0.000 1.225 198 L HN 0.708 nan 8.230 nan 0.000 0.410 199 I N 6.060 126.842 120.570 0.353 0.000 2.359 199 I HA 0.401 4.464 4.170 -0.178 0.000 0.284 199 I C -0.590 175.638 176.117 0.185 0.000 1.018 199 I CA -0.446 61.028 61.300 0.290 0.000 1.173 199 I CB 0.952 39.188 38.000 0.393 0.000 1.326 199 I HN 0.572 nan 8.210 nan 0.000 0.462 200 K N 3.691 124.168 120.400 0.127 0.000 2.471 200 K HA 0.605 4.818 4.320 -0.178 0.000 0.252 200 K C -1.004 175.638 176.600 0.071 0.000 0.938 200 K CA -0.649 55.689 56.287 0.085 0.000 0.796 200 K CB 2.312 34.853 32.500 0.069 0.000 1.161 200 K HN 0.314 nan 8.250 nan 0.000 0.425 201 S N 3.833 119.568 115.700 0.058 0.000 2.594 201 S HA 0.302 4.664 4.470 -0.178 0.000 0.322 201 S C -1.480 173.149 174.600 0.049 0.000 1.085 201 S CA -1.917 56.318 58.200 0.059 0.000 1.116 201 S CB 0.932 64.168 63.200 0.060 0.000 0.979 201 S HN 0.616 nan 8.310 nan 0.000 0.465 202 P HA -0.101 nan 4.420 nan 0.000 0.218 202 P C 0.278 177.602 177.300 0.040 0.000 1.148 202 P CA 1.262 64.385 63.100 0.039 0.000 0.822 202 P CB 0.079 31.801 31.700 0.037 0.000 0.784 203 D N -1.057 119.376 120.400 0.056 0.000 2.347 203 D HA 0.012 4.545 4.640 -0.178 0.000 0.215 203 D C 0.349 176.688 176.300 0.065 0.000 0.976 203 D CA 0.412 54.448 54.000 0.059 0.000 0.884 203 D CB -0.264 40.588 40.800 0.086 0.000 0.915 203 D HN -0.105 nan 8.370 nan 0.000 0.526 204 S N 0.098 115.835 115.700 0.062 0.000 3.749 204 S HA -0.246 4.117 4.470 -0.178 0.000 0.348 204 S C -0.263 174.394 174.600 0.095 0.000 1.045 204 S CA 0.364 58.594 58.200 0.049 0.000 1.051 204 S CB -1.711 61.506 63.200 0.029 0.000 0.898 204 S HN 0.600 nan 8.310 nan 0.000 0.472 205 H N 0.058 119.107 119.070 -0.035 0.000 2.643 205 H HA 0.202 4.651 4.556 -0.178 0.000 0.229 205 H C -2.834 172.473 175.328 -0.034 0.000 1.410 205 H CA -1.089 54.907 56.048 -0.088 0.000 1.458 205 H CB 1.043 30.691 29.762 -0.190 0.000 1.792 205 H HN 0.239 nan 8.280 nan 0.000 0.563 206 P HA 0.406 nan 4.420 nan 0.000 0.272 206 P C -0.838 176.490 177.300 0.048 0.000 1.223 206 P CA -0.130 62.979 63.100 0.014 0.000 0.784 206 P CB 2.082 33.794 31.700 0.021 0.000 0.923 207 A N 1.423 124.294 122.820 0.085 0.000 2.585 207 A HA 0.334 4.546 4.320 -0.178 0.000 0.299 207 A C -0.217 177.404 177.584 0.062 0.000 1.047 207 A CA -0.506 51.582 52.037 0.086 0.000 0.723 207 A CB 0.472 19.475 19.000 0.005 0.000 1.275 207 A HN 0.486 nan 8.150 nan 0.000 0.408 208 D N 0.128 120.561 120.400 0.056 0.000 2.470 208 D HA 0.414 4.947 4.640 -0.178 0.000 0.238 208 D C 0.798 177.154 176.300 0.094 0.000 1.054 208 D CA 1.560 55.611 54.000 0.084 0.000 0.896 208 D CB 1.471 42.303 40.800 0.053 0.000 1.118 208 D HN 1.393 nan 8.370 nan 0.000 0.497 209 G N 0.486 109.325 108.800 0.065 0.000 2.352 209 G HA2 0.247 4.100 3.960 -0.178 0.000 0.302 209 G HA3 0.247 4.100 3.960 -0.178 0.000 0.302 209 G C -1.765 173.135 174.900 -0.000 0.000 1.370 209 G CA -0.864 44.269 45.100 0.055 0.000 0.918 209 G HN 0.001 nan 8.290 nan 0.000 0.610 210 I N 0.329 120.877 120.570 -0.038 0.000 2.693 210 I HA 0.770 4.833 4.170 -0.178 0.000 0.303 210 I C 0.374 176.445 176.117 -0.077 0.000 1.025 210 I CA -0.974 60.273 61.300 -0.088 0.000 1.086 210 I CB 2.176 40.093 38.000 -0.139 0.000 1.268 210 I HN 1.013 nan 8.210 nan 0.000 0.440 211 A N 4.304 127.079 122.820 -0.075 0.000 2.488 211 A HA 0.644 4.857 4.320 -0.178 0.000 0.298 211 A C -1.490 176.110 177.584 0.027 0.000 1.044 211 A CA -0.392 51.648 52.037 0.005 0.000 0.693 211 A CB 1.327 20.328 19.000 0.001 0.000 1.272 211 A HN 0.541 nan 8.150 nan 0.000 0.402 212 F N 3.668 123.615 119.950 -0.004 0.000 2.410 212 F HA 0.745 5.167 4.527 -0.175 0.000 0.349 212 F C -0.801 175.070 175.800 0.118 0.000 1.117 212 F CA -1.441 56.533 58.000 -0.042 0.000 1.104 212 F CB 0.560 39.627 39.000 0.112 0.000 1.122 212 F HN 0.571 nan 8.300 nan 0.000 0.483 213 F N 5.350 124.708 119.950 -0.987 0.000 2.620 213 F HA 0.838 5.261 4.527 -0.174 0.000 0.320 213 F C -1.873 173.455 175.800 -0.786 0.000 1.069 213 F CA -1.716 55.835 58.000 -0.748 0.000 0.953 213 F CB 1.243 39.998 39.000 -0.407 0.000 1.322 213 F HN 0.261 nan 8.300 nan 0.000 0.479 214 I N 2.436 122.828 120.570 -0.297 0.000 2.466 214 I HA 0.587 4.650 4.170 -0.178 0.000 0.289 214 I C -0.657 175.476 176.117 0.026 0.000 1.026 214 I CA -0.476 60.679 61.300 -0.242 0.000 1.078 214 I CB 2.122 40.004 38.000 -0.197 0.000 1.249 214 I HN 0.926 nan 8.210 nan 0.000 0.429 215 S N 4.242 119.972 115.700 0.049 0.000 2.794 215 S HA 0.536 4.899 4.470 -0.178 0.000 0.299 215 S C -0.959 173.683 174.600 0.070 0.000 1.179 215 S CA -1.101 57.162 58.200 0.105 0.000 0.838 215 S CB 1.513 64.833 63.200 0.199 0.000 1.206 215 S HN 0.627 nan 8.310 nan 0.000 0.523 216 N N 0.285 119.024 118.700 0.065 0.000 2.482 216 N HA 0.166 4.799 4.740 -0.178 0.000 0.260 216 N C 1.142 176.675 175.510 0.039 0.000 1.236 216 N CA -0.482 52.603 53.050 0.057 0.000 0.938 216 N CB 0.410 38.925 38.487 0.046 0.000 1.128 216 N HN 0.684 nan 8.380 nan 0.000 0.448 217 I N 0.240 120.828 120.570 0.031 0.000 2.236 217 I HA -0.343 3.720 4.170 -0.178 0.000 0.249 217 I C 0.512 176.609 176.117 -0.032 0.000 1.102 217 I CA 1.847 63.145 61.300 -0.003 0.000 1.365 217 I CB -0.420 37.567 38.000 -0.022 0.000 1.051 217 I HN 0.626 nan 8.210 nan 0.000 0.420 218 D N -0.603 119.780 120.400 -0.028 0.000 2.587 218 D HA 0.068 4.601 4.640 -0.178 0.000 0.233 218 D C 0.506 176.789 176.300 -0.029 0.000 1.213 218 D CA -0.175 53.801 54.000 -0.040 0.000 0.827 218 D CB -0.070 40.703 40.800 -0.046 0.000 1.006 218 D HN -0.049 nan 8.370 nan 0.000 0.490 219 S N 0.500 116.194 115.700 -0.011 0.000 2.560 219 S HA 0.384 4.746 4.470 -0.178 0.000 0.284 219 S C 0.186 174.766 174.600 -0.033 0.000 1.327 219 S CA -0.358 57.831 58.200 -0.018 0.000 1.055 219 S CB 0.177 63.387 63.200 0.017 0.000 0.868 219 S HN 0.417 nan 8.310 nan 0.000 0.506 220 S N 4.120 119.781 115.700 -0.065 0.000 2.627 220 S HA 0.576 4.939 4.470 -0.178 0.000 0.283 220 S C -0.462 174.070 174.600 -0.113 0.000 1.127 220 S CA -1.047 57.109 58.200 -0.073 0.000 0.863 220 S CB 0.584 63.749 63.200 -0.059 0.000 1.121 220 S HN 0.691 nan 8.310 nan 0.000 0.479 221 I N 2.296 122.798 120.570 -0.112 0.000 2.668 221 I HA 0.175 4.238 4.170 -0.178 0.000 0.285 221 I C -2.162 173.887 176.117 -0.114 0.000 1.168 221 I CA -1.322 59.895 61.300 -0.138 0.000 1.424 221 I CB -0.107 37.825 38.000 -0.114 0.000 1.377 221 I HN 0.436 nan 8.210 nan 0.000 0.560 222 P HA 0.113 nan 4.420 nan 0.000 0.271 222 P C -0.716 176.545 177.300 -0.066 0.000 1.218 222 P CA -0.335 62.712 63.100 -0.089 0.000 0.780 222 P CB 0.558 32.202 31.700 -0.093 0.000 0.901 223 S N 1.512 117.184 115.700 -0.047 0.000 2.537 223 S HA 0.359 4.722 4.470 -0.178 0.000 0.286 223 S C 1.228 175.809 174.600 -0.032 0.000 1.299 223 S CA 0.696 58.873 58.200 -0.038 0.000 1.067 223 S CB -0.415 62.768 63.200 -0.029 0.000 0.864 223 S HN 0.927 nan 8.310 nan 0.000 0.494 224 G N 2.401 111.181 108.800 -0.033 0.000 2.295 224 G HA2 -0.266 3.587 3.960 -0.178 0.000 0.287 224 G HA3 -0.266 3.587 3.960 -0.178 0.000 0.287 224 G C 0.415 175.301 174.900 -0.024 0.000 1.055 224 G CA 0.275 45.358 45.100 -0.027 0.000 0.922 224 G HN 1.071 nan 8.290 nan 0.000 0.503 225 S N -1.471 114.206 115.700 -0.038 0.000 2.575 225 S HA 0.416 4.779 4.470 -0.178 0.000 0.237 225 S C 0.879 175.454 174.600 -0.042 0.000 0.975 225 S CA 0.613 58.790 58.200 -0.039 0.000 0.960 225 S CB 0.719 63.872 63.200 -0.078 0.000 0.822 225 S HN 0.500 nan 8.310 nan 0.000 0.472 226 T N 2.458 116.988 114.554 -0.040 0.000 2.802 226 T HA 0.548 4.791 4.350 -0.178 0.000 0.305 226 T C 1.319 176.001 174.700 -0.030 0.000 1.053 226 T CA 0.631 62.707 62.100 -0.042 0.000 1.058 226 T CB 0.253 69.094 68.868 -0.044 0.000 0.988 226 T HN 0.879 nan 8.240 nan 0.000 0.539 227 G N 2.434 111.214 108.800 -0.033 0.000 2.561 227 G HA2 -0.377 3.476 3.960 -0.178 0.000 0.289 227 G HA3 -0.377 3.476 3.960 -0.178 0.000 0.289 227 G C 0.926 175.831 174.900 0.010 0.000 1.169 227 G CA 0.660 45.744 45.100 -0.026 0.000 0.980 227 G HN 0.903 nan 8.290 nan 0.000 0.550 228 R N 0.714 121.235 120.500 0.034 0.000 2.211 228 R HA 0.123 4.356 4.340 -0.178 0.000 0.240 228 R C 2.319 178.671 176.300 0.086 0.000 1.144 228 R CA 2.055 58.203 56.100 0.080 0.000 0.992 228 R CB -0.474 29.884 30.300 0.097 0.000 0.869 228 R HN 0.485 nan 8.270 nan 0.000 0.462 229 L N 1.077 122.342 121.223 0.070 0.000 2.592 229 L HA 0.220 4.453 4.340 -0.178 0.000 0.227 229 L C 0.535 177.445 176.870 0.068 0.000 1.127 229 L CA -0.054 54.855 54.840 0.116 0.000 0.884 229 L CB -0.257 41.859 42.059 0.095 0.000 1.065 229 L HN 0.203 nan 8.230 nan 0.000 0.457 230 L N 0.425 121.657 121.223 0.015 0.000 4.269 230 L HA -0.334 3.899 4.340 -0.178 0.000 0.431 230 L C 1.244 178.025 176.870 -0.148 0.000 1.139 230 L CA 0.522 55.333 54.840 -0.048 0.000 0.982 230 L CB -2.390 39.655 42.059 -0.024 0.000 1.915 230 L HN 0.565 nan 8.230 nan 0.000 1.015 231 G N -1.371 107.335 108.800 -0.156 0.000 2.162 231 G HA2 -0.322 3.531 3.960 -0.178 0.000 0.260 231 G HA3 -0.322 3.531 3.960 -0.178 0.000 0.260 231 G C 0.613 175.278 174.900 -0.391 0.000 0.976 231 G CA 0.511 45.474 45.100 -0.227 0.000 0.655 231 G HN 0.407 nan 8.290 nan 0.000 0.533 232 L N -2.005 118.922 121.223 -0.493 0.000 2.445 232 L HA 0.475 4.708 4.340 -0.178 0.000 0.207 232 L C 0.923 177.231 176.870 -0.937 0.000 1.053 232 L CA 0.250 54.548 54.840 -0.903 0.000 0.841 232 L CB 0.061 41.346 42.059 -1.291 0.000 1.074 232 L HN 0.132 nan 8.230 nan 0.000 0.479 233 F N -0.066 119.804 119.950 -0.133 0.000 2.538 233 F HA 0.405 4.825 4.527 -0.178 0.000 0.325 233 F C -1.691 174.064 175.800 -0.075 0.000 1.066 233 F CA -2.185 55.760 58.000 -0.092 0.000 0.946 233 F CB 0.394 39.353 39.000 -0.068 0.000 1.199 233 F HN -0.281 nan 8.300 nan 0.000 0.473 234 P HA 0.098 nan 4.420 nan 0.000 0.257 234 P C -0.983 176.345 177.300 0.048 0.000 1.241 234 P CA 0.643 63.771 63.100 0.047 0.000 0.816 234 P CB 0.398 32.112 31.700 0.025 0.000 1.150 235 D N -1.666 118.777 120.400 0.071 0.000 2.692 235 D HA 0.417 4.950 4.640 -0.178 0.000 0.303 235 D C -0.406 175.906 176.300 0.020 0.000 1.278 235 D CA -0.989 53.032 54.000 0.033 0.000 0.852 235 D CB 0.040 40.849 40.800 0.015 0.000 1.375 235 D HN -0.194 nan 8.370 nan 0.000 0.453 236 A N -0.251 122.564 122.820 -0.009 0.000 2.460 236 A HA 0.291 4.504 4.320 -0.178 0.000 0.258 236 A C 0.218 177.760 177.584 -0.070 0.000 1.300 236 A CA -0.355 51.658 52.037 -0.040 0.000 0.913 236 A CB -1.176 17.813 19.000 -0.017 0.000 1.031 236 A HN 0.433 nan 8.150 nan 0.000 0.512 237 N N 0.000 118.661 118.700 -0.064 0.000 1.763 237 N HA 0.000 4.633 4.740 -0.178 0.000 0.220 237 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667