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 2je7_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP SYPHIGIDIK SIRSKSTARW NMQTGKVGTA DATA SEQUENCE HISYNSVAKR LSAVVSYSGT SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNSI ADANSLHFSF HQFSQNPKDL ILQSDATTDS DATA SEQUENCE DGNLQLTRVS SDGSPQGSSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDRDPADGI TFFIANTDTS IPSGSGGRLL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.589 177.584 0.008 0.000 1.274 3 A CA 0.000 52.043 52.037 0.010 0.000 0.836 3 A CB 0.000 19.017 19.000 0.028 0.000 0.831 4 D N 1.014 121.408 120.400 -0.011 0.000 2.362 4 D HA 0.433 5.072 4.640 -0.002 0.000 0.238 4 D C 0.075 176.380 176.300 0.007 0.000 1.212 4 D CA 1.012 55.002 54.000 -0.018 0.000 0.902 4 D CB 0.518 41.277 40.800 -0.068 0.000 1.180 4 D HN 0.398 nan 8.370 nan 0.000 0.445 5 T N 1.881 116.444 114.554 0.016 0.000 2.772 5 T HA 0.439 4.787 4.350 -0.002 0.000 0.288 5 T C -0.142 174.576 174.700 0.029 0.000 0.994 5 T CA -0.616 61.508 62.100 0.041 0.000 0.951 5 T CB 0.555 69.452 68.868 0.048 0.000 0.933 5 T HN 0.094 nan 8.240 nan 0.000 0.447 6 I N 3.853 124.452 120.570 0.048 0.000 2.436 6 I HA 0.487 4.656 4.170 -0.002 0.000 0.289 6 I C -0.330 175.849 176.117 0.103 0.000 1.010 6 I CA -0.987 60.320 61.300 0.011 0.000 1.098 6 I CB 1.766 39.614 38.000 -0.254 0.000 1.266 6 I HN 0.306 nan 8.210 nan 0.000 0.434 7 V N 5.115 125.074 119.914 0.077 0.000 2.540 7 V HA 0.885 5.004 4.120 -0.002 0.000 0.302 7 V C 0.043 176.200 176.094 0.105 0.000 1.035 7 V CA -0.450 61.911 62.300 0.102 0.000 0.873 7 V CB 1.790 33.657 31.823 0.072 0.000 0.992 7 V HN 0.929 nan 8.190 nan 0.000 0.428 8 A N 4.083 126.994 122.820 0.152 0.000 2.539 8 A HA 0.884 5.203 4.320 -0.002 0.000 0.296 8 A C -1.383 176.324 177.584 0.204 0.000 1.073 8 A CA -0.569 51.566 52.037 0.162 0.000 0.700 8 A CB 2.147 21.217 19.000 0.116 0.000 1.296 8 A HN 0.590 nan 8.150 nan 0.000 0.405 9 V N 2.302 122.372 119.914 0.260 0.000 2.347 9 V HA 0.389 4.508 4.120 -0.002 0.000 0.280 9 V C -0.076 176.106 176.094 0.147 0.000 1.021 9 V CA -0.329 62.105 62.300 0.223 0.000 0.847 9 V CB 1.118 33.117 31.823 0.294 0.000 0.990 9 V HN 0.967 nan 8.190 nan 0.000 0.444 10 E N 5.364 125.609 120.200 0.074 0.000 2.175 10 E HA 0.602 4.951 4.350 -0.002 0.000 0.278 10 E C -1.372 175.157 176.600 -0.119 0.000 0.969 10 E CA -0.925 55.479 56.400 0.007 0.000 0.796 10 E CB 1.701 31.424 29.700 0.037 0.000 1.104 10 E HN 0.357 nan 8.360 nan 0.000 0.395 11 L N 3.456 124.557 121.223 -0.205 0.000 2.314 11 L HA 0.226 4.565 4.340 -0.002 0.000 0.275 11 L C -0.581 176.221 176.870 -0.114 0.000 1.068 11 L CA -0.191 54.362 54.840 -0.477 0.000 0.894 11 L CB 0.674 42.300 42.059 -0.721 0.000 1.275 11 L HN 0.617 nan 8.230 nan 0.000 0.432 12 D N 0.460 120.809 120.400 -0.085 0.000 2.443 12 D HA 0.144 4.783 4.640 -0.002 0.000 0.221 12 D C 1.126 177.489 176.300 0.104 0.000 1.097 12 D CA 0.011 53.958 54.000 -0.089 0.000 0.865 12 D CB 1.227 41.744 40.800 -0.472 0.000 1.034 12 D HN 0.482 nan 8.370 nan 0.000 0.511 13 S N 3.053 118.914 115.700 0.267 0.000 2.461 13 S HA -0.074 4.395 4.470 -0.002 0.000 0.228 13 S C 0.678 175.395 174.600 0.195 0.000 1.005 13 S CA 0.190 58.525 58.200 0.226 0.000 0.942 13 S CB -0.109 63.209 63.200 0.197 0.000 0.776 13 S HN 0.518 nan 8.310 nan 0.000 0.514 14 Y N 3.772 124.129 120.300 0.096 0.000 2.328 14 Y HA 0.489 5.037 4.550 -0.003 0.000 0.333 14 Y C -2.952 173.038 175.900 0.150 0.000 0.958 14 Y CA -2.782 55.390 58.100 0.119 0.000 1.167 14 Y CB 1.777 40.315 38.460 0.129 0.000 1.151 14 Y HN -0.003 nan 8.280 nan 0.000 0.470 15 P HA 0.156 nan 4.420 nan 0.000 0.280 15 P C -1.377 175.798 177.300 -0.209 0.000 1.300 15 P CA -0.057 62.938 63.100 -0.176 0.000 0.785 15 P CB 0.398 31.973 31.700 -0.208 0.000 0.874 16 N N 1.618 120.347 118.700 0.048 0.000 3.105 16 N HA 0.073 4.812 4.740 -0.002 0.000 0.256 16 N C 1.459 176.975 175.510 0.010 0.000 1.174 16 N CA -0.244 52.866 53.050 0.100 0.000 1.030 16 N CB 0.229 38.817 38.487 0.169 0.000 1.305 16 N HN 0.356 nan 8.380 nan 0.000 0.509 17 T N -2.433 112.098 114.554 -0.037 0.000 2.929 17 T HA -0.209 4.140 4.350 -0.002 0.000 0.271 17 T C 1.373 176.048 174.700 -0.042 0.000 1.085 17 T CA 1.068 63.128 62.100 -0.067 0.000 1.125 17 T CB -0.123 68.698 68.868 -0.078 0.000 0.874 17 T HN 0.399 nan 8.240 nan 0.000 0.494 18 D N 2.627 123.019 120.400 -0.012 0.000 2.310 18 D HA -0.078 4.560 4.640 -0.002 0.000 0.212 18 D C 1.519 177.809 176.300 -0.018 0.000 0.965 18 D CA 0.545 54.539 54.000 -0.010 0.000 0.879 18 D CB -0.582 40.221 40.800 0.005 0.000 0.921 18 D HN 0.784 nan 8.370 nan 0.000 0.510 19 I N -5.185 115.375 120.570 -0.018 0.000 3.762 19 I HA 0.635 4.804 4.170 -0.002 0.000 0.333 19 I C 1.137 177.222 176.117 -0.053 0.000 1.566 19 I CA -0.272 61.009 61.300 -0.031 0.000 1.129 19 I CB 0.750 38.738 38.000 -0.020 0.000 1.218 19 I HN 0.001 nan 8.210 nan 0.000 0.456 20 G N 0.351 109.111 108.800 -0.066 0.000 2.175 20 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 20 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 20 G C -0.111 174.704 174.900 -0.142 0.000 0.982 20 G CA 0.092 45.135 45.100 -0.095 0.000 0.641 20 G HN 0.482 nan 8.290 nan 0.000 0.527 21 D N 2.268 122.586 120.400 -0.137 0.000 2.449 21 D HA 0.357 4.996 4.640 -0.002 0.000 0.236 21 D C -1.187 174.885 176.300 -0.380 0.000 1.149 21 D CA -0.457 53.384 54.000 -0.264 0.000 0.878 21 D CB 0.821 41.561 40.800 -0.100 0.000 1.198 21 D HN 0.262 nan 8.370 nan 0.000 0.446 22 P HA 0.012 nan 4.420 nan 0.000 0.271 22 P C 0.027 176.923 177.300 -0.675 0.000 1.244 22 P CA -0.220 62.431 63.100 -0.747 0.000 0.793 22 P CB 0.373 31.343 31.700 -1.217 0.000 0.984 23 S N -0.916 114.413 115.700 -0.619 0.000 2.763 23 S HA 0.172 4.641 4.470 -0.002 0.000 0.237 23 S C -0.039 174.471 174.600 -0.151 0.000 0.966 23 S CA -0.278 57.749 58.200 -0.288 0.000 1.017 23 S CB -1.454 61.673 63.200 -0.121 0.000 0.780 23 S HN 0.479 nan 8.310 nan 0.000 0.476 24 Y N -3.699 116.618 120.300 0.029 0.000 2.597 24 Y HA 0.765 5.314 4.550 -0.001 0.000 0.340 24 Y C -3.506 172.526 175.900 0.219 0.000 1.097 24 Y CA -3.659 54.483 58.100 0.069 0.000 1.037 24 Y CB -0.219 38.280 38.460 0.064 0.000 1.305 24 Y HN -0.179 nan 8.280 nan 0.000 0.463 25 P HA 0.117 nan 4.420 nan 0.000 0.265 25 P C -0.835 176.829 177.300 0.607 0.000 1.187 25 P CA 0.892 64.197 63.100 0.341 0.000 0.766 25 P CB 0.190 31.942 31.700 0.086 0.000 0.820 26 H N 1.211 120.609 119.070 0.546 0.000 3.042 26 H HA 0.506 5.061 4.556 -0.002 0.000 0.346 26 H C -0.744 174.785 175.328 0.334 0.000 1.294 26 H CA -1.120 55.219 56.048 0.486 0.000 1.141 26 H CB 0.612 30.574 29.762 0.333 0.000 1.872 26 H HN 0.317 nan 8.280 nan 0.000 0.541 27 I N -0.473 120.227 120.570 0.217 0.000 2.676 27 I HA 0.897 5.066 4.170 -0.002 0.000 0.309 27 I C -0.138 176.060 176.117 0.135 0.000 0.990 27 I CA -0.771 60.514 61.300 -0.024 0.000 1.168 27 I CB 2.049 39.917 38.000 -0.220 0.000 1.343 27 I HN 0.785 nan 8.210 nan 0.000 0.482 28 G N 4.488 113.341 108.800 0.089 0.000 2.698 28 G HA2 0.628 4.587 3.960 -0.002 0.000 0.293 28 G HA3 0.628 4.587 3.960 -0.002 0.000 0.293 28 G C -1.560 173.390 174.900 0.083 0.000 1.437 28 G CA -0.820 44.351 45.100 0.118 0.000 0.852 28 G HN 0.649 nan 8.290 nan 0.000 0.499 29 I N 1.296 121.898 120.570 0.053 0.000 2.339 29 I HA 0.291 4.460 4.170 -0.002 0.000 0.290 29 I C -1.066 175.043 176.117 -0.014 0.000 0.994 29 I CA -0.695 60.637 61.300 0.054 0.000 1.191 29 I CB 1.893 39.943 38.000 0.083 0.000 1.343 29 I HN 0.190 nan 8.210 nan 0.000 0.458 30 D N 7.756 128.190 120.400 0.056 0.000 2.381 30 D HA 0.416 5.055 4.640 -0.002 0.000 0.235 30 D C -0.442 175.915 176.300 0.095 0.000 1.068 30 D CA -0.162 53.872 54.000 0.057 0.000 0.832 30 D CB 2.090 42.992 40.800 0.169 0.000 1.101 30 D HN 0.135 nan 8.370 nan 0.000 0.515 31 I N 2.674 123.261 120.570 0.028 0.000 2.428 31 I HA 0.141 4.309 4.170 -0.002 0.000 0.279 31 I C 0.763 176.920 176.117 0.067 0.000 1.040 31 I CA -0.520 60.824 61.300 0.073 0.000 1.171 31 I CB 0.631 38.673 38.000 0.071 0.000 1.312 31 I HN 0.454 nan 8.210 nan 0.000 0.470 32 K N 1.747 122.249 120.400 0.170 0.000 3.349 32 K HA -0.196 4.122 4.320 -0.002 0.000 0.310 32 K C 0.265 176.860 176.600 -0.008 0.000 1.267 32 K CA 1.002 57.406 56.287 0.194 0.000 0.920 32 K CB -0.963 31.597 32.500 0.100 0.000 1.240 32 K HN 0.612 nan 8.250 nan 0.000 0.453 33 S N -0.753 114.746 115.700 -0.335 0.000 2.537 33 S HA 0.433 4.902 4.470 -0.002 0.000 0.271 33 S C 0.114 174.087 174.600 -1.045 0.000 1.148 33 S CA -0.802 56.901 58.200 -0.829 0.000 0.868 33 S CB 1.622 64.597 63.200 -0.374 0.000 1.115 33 S HN 0.161 nan 8.310 nan 0.000 0.461 34 I N 3.100 122.940 120.570 -1.218 0.000 2.614 34 I HA 0.185 4.354 4.170 -0.002 0.000 0.258 34 I C 1.059 177.033 176.117 -0.238 0.000 1.189 34 I CA 1.060 62.043 61.300 -0.528 0.000 1.462 34 I CB -0.191 37.643 38.000 -0.277 0.000 1.092 34 I HN 0.576 nan 8.210 nan 0.000 0.442 35 R N 1.121 121.463 120.500 -0.263 0.000 2.429 35 R HA 0.221 4.559 4.340 -0.002 0.000 0.302 35 R C 0.298 176.507 176.300 -0.151 0.000 1.268 35 R CA -0.176 55.826 56.100 -0.164 0.000 1.090 35 R CB -0.028 30.179 30.300 -0.154 0.000 1.102 35 R HN 0.193 nan 8.270 nan 0.000 0.522 36 S N 2.764 118.400 115.700 -0.106 0.000 2.558 36 S HA -0.024 4.445 4.470 -0.002 0.000 0.291 36 S C 1.174 175.671 174.600 -0.173 0.000 1.306 36 S CA -0.209 57.928 58.200 -0.104 0.000 1.056 36 S CB 0.708 63.891 63.200 -0.028 0.000 0.836 36 S HN 0.437 nan 8.310 nan 0.000 0.504 37 K N 1.057 121.277 120.400 -0.299 0.000 2.296 37 K HA 0.113 4.432 4.320 -0.002 0.000 0.200 37 K C 0.770 177.140 176.600 -0.383 0.000 1.048 37 K CA 0.480 56.467 56.287 -0.500 0.000 0.966 37 K CB -0.027 31.762 32.500 -1.186 0.000 0.754 37 K HN 0.481 nan 8.250 nan 0.000 0.466 38 S N 0.128 115.687 115.700 -0.236 0.000 2.533 38 S HA 0.412 4.881 4.470 -0.002 0.000 0.271 38 S C -1.060 173.550 174.600 0.017 0.000 1.143 38 S CA -0.641 57.535 58.200 -0.040 0.000 0.891 38 S CB 1.502 64.746 63.200 0.074 0.000 1.105 38 S HN 0.273 nan 8.310 nan 0.000 0.468 39 T N 0.712 115.302 114.554 0.061 0.000 2.883 39 T HA 0.927 5.276 4.350 -0.002 0.000 0.296 39 T C -0.680 174.118 174.700 0.164 0.000 1.117 39 T CA -0.665 61.507 62.100 0.121 0.000 1.006 39 T CB 1.544 70.462 68.868 0.084 0.000 1.191 39 T HN 1.247 nan 8.240 nan 0.000 0.508 40 A N 1.314 124.270 122.820 0.226 0.000 2.486 40 A HA 0.780 5.098 4.320 -0.002 0.000 0.300 40 A C -0.143 177.643 177.584 0.336 0.000 1.048 40 A CA -1.049 51.125 52.037 0.228 0.000 0.696 40 A CB 1.530 20.623 19.000 0.155 0.000 1.278 40 A HN 1.093 nan 8.150 nan 0.000 0.405 41 R N 0.945 121.590 120.500 0.242 0.000 2.570 41 R HA 0.149 4.488 4.340 -0.002 0.000 0.277 41 R C -1.268 175.215 176.300 0.306 0.000 1.039 41 R CA 0.240 56.433 56.100 0.155 0.000 1.065 41 R CB 0.372 30.442 30.300 -0.384 0.000 0.964 41 R HN 0.715 nan 8.270 nan 0.000 0.428 42 W N 6.313 127.708 121.300 0.158 0.000 2.463 42 W HA 0.249 4.907 4.660 -0.003 0.000 0.316 42 W C -1.320 175.282 176.519 0.138 0.000 1.004 42 W CA -1.609 55.827 57.345 0.152 0.000 1.309 42 W CB 0.709 30.269 29.460 0.167 0.000 1.288 42 W HN 0.569 nan 8.180 nan 0.000 0.423 43 N N 6.545 125.276 118.700 0.051 0.000 2.605 43 N HA 0.166 4.905 4.740 -0.002 0.000 0.258 43 N C -0.175 175.098 175.510 -0.396 0.000 1.156 43 N CA -0.079 52.876 53.050 -0.159 0.000 1.008 43 N CB -0.001 38.446 38.487 -0.067 0.000 1.354 43 N HN 0.450 nan 8.380 nan 0.000 0.509 44 M N 0.691 119.798 119.600 -0.823 0.000 2.217 44 M HA 0.291 4.770 4.480 -0.002 0.000 0.354 44 M C -0.232 175.740 176.300 -0.547 0.000 1.225 44 M CA -0.083 54.633 55.300 -0.974 0.000 1.137 44 M CB 0.896 32.547 32.600 -1.581 0.000 1.576 44 M HN 0.071 nan 8.290 nan 0.000 0.461 45 Q N 3.412 122.817 119.800 -0.658 0.000 2.509 45 Q HA 0.223 4.562 4.340 -0.002 0.000 0.236 45 Q C -0.379 175.435 176.000 -0.310 0.000 1.073 45 Q CA -0.169 55.267 55.803 -0.613 0.000 0.867 45 Q CB 0.814 28.926 28.738 -1.044 0.000 1.181 45 Q HN 0.919 nan 8.270 nan 0.000 0.526 46 T N -2.061 112.392 114.554 -0.168 0.000 2.934 46 T HA 0.299 4.647 4.350 -0.002 0.000 0.306 46 T C 1.253 175.928 174.700 -0.040 0.000 1.042 46 T CA 0.621 62.692 62.100 -0.049 0.000 1.145 46 T CB 0.836 69.683 68.868 -0.036 0.000 0.982 46 T HN 0.828 nan 8.240 nan 0.000 0.544 47 G N 1.885 110.697 108.800 0.020 0.000 2.176 47 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.253 47 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.253 47 G C 0.051 174.964 174.900 0.021 0.000 0.979 47 G CA 0.062 45.173 45.100 0.019 0.000 0.641 47 G HN 0.852 nan 8.290 nan 0.000 0.530 48 K N 0.388 120.801 120.400 0.020 0.000 2.203 48 K HA 0.661 4.980 4.320 -0.002 0.000 0.251 48 K C 0.146 176.824 176.600 0.131 0.000 0.944 48 K CA -0.835 55.480 56.287 0.048 0.000 0.829 48 K CB 2.486 34.964 32.500 -0.036 0.000 1.125 48 K HN 0.100 nan 8.250 nan 0.000 0.430 49 V N 1.935 121.893 119.914 0.073 0.000 2.470 49 V HA 0.259 4.377 4.120 -0.002 0.000 0.276 49 V C 0.910 176.884 176.094 -0.199 0.000 1.040 49 V CA -0.187 62.077 62.300 -0.060 0.000 1.008 49 V CB 0.791 32.592 31.823 -0.035 0.000 0.990 49 V HN 0.858 nan 8.190 nan 0.000 0.477 50 G N 3.488 111.793 108.800 -0.825 0.000 2.471 50 G HA2 0.676 4.635 3.960 -0.002 0.000 0.332 50 G HA3 0.676 4.635 3.960 -0.002 0.000 0.332 50 G C -0.611 173.680 174.900 -1.015 0.000 1.176 50 G CA -0.438 43.872 45.100 -1.317 0.000 0.949 50 G HN 0.595 nan 8.290 nan 0.000 0.488 51 T N -0.167 114.037 114.554 -0.583 0.000 2.861 51 T HA 0.674 5.022 4.350 -0.002 0.000 0.287 51 T C -0.320 174.133 174.700 -0.412 0.000 1.003 51 T CA -0.167 61.688 62.100 -0.407 0.000 0.977 51 T CB 1.763 70.418 68.868 -0.355 0.000 0.996 51 T HN 0.940 nan 8.240 nan 0.000 0.448 52 A N 2.861 125.293 122.820 -0.648 0.000 2.355 52 A HA 0.749 5.068 4.320 -0.002 0.000 0.317 52 A C -0.997 176.176 177.584 -0.685 0.000 1.094 52 A CA -0.760 50.860 52.037 -0.696 0.000 0.764 52 A CB 0.830 19.184 19.000 -1.077 0.000 1.230 52 A HN 0.890 nan 8.150 nan 0.000 0.448 53 H N 1.882 120.839 119.070 -0.188 0.000 2.609 53 H HA 0.554 5.109 4.556 -0.002 0.000 0.344 53 H C -1.206 174.083 175.328 -0.066 0.000 1.040 53 H CA -0.251 55.732 56.048 -0.109 0.000 1.216 53 H CB 1.598 31.313 29.762 -0.077 0.000 1.529 53 H HN 0.547 nan 8.280 nan 0.000 0.519 54 I N 2.211 122.826 120.570 0.075 0.000 2.545 54 I HA 0.301 4.470 4.170 -0.002 0.000 0.292 54 I C -0.238 175.935 176.117 0.093 0.000 1.040 54 I CA -0.528 60.831 61.300 0.099 0.000 1.068 54 I CB 2.073 40.143 38.000 0.116 0.000 1.251 54 I HN 0.551 nan 8.210 nan 0.000 0.424 55 S N 4.754 120.491 115.700 0.063 0.000 2.556 55 S HA 0.762 5.230 4.470 -0.002 0.000 0.271 55 S C -1.393 173.117 174.600 -0.151 0.000 1.135 55 S CA -0.812 57.344 58.200 -0.073 0.000 0.858 55 S CB 2.246 65.396 63.200 -0.083 0.000 1.114 55 S HN 0.649 nan 8.310 nan 0.000 0.468 56 Y N 1.656 121.607 120.300 -0.580 0.000 2.521 56 Y HA 0.579 5.128 4.550 -0.002 0.000 0.332 56 Y C -1.740 173.884 175.900 -0.460 0.000 1.121 56 Y CA -0.444 57.305 58.100 -0.585 0.000 1.037 56 Y CB 1.447 39.314 38.460 -0.990 0.000 1.330 56 Y HN 1.193 nan 8.280 nan 0.000 0.452 57 N N 0.323 118.404 118.700 -1.032 0.000 2.329 57 N HA 0.345 5.083 4.740 -0.002 0.000 0.282 57 N C -0.529 174.396 175.510 -0.976 0.000 1.198 57 N CA -0.271 52.317 53.050 -0.769 0.000 0.790 57 N CB 1.901 40.169 38.487 -0.366 0.000 1.579 57 N HN 0.433 nan 8.380 nan 0.000 0.475 58 S N -0.380 115.067 115.700 -0.421 0.000 2.555 58 S HA -0.024 4.444 4.470 -0.002 0.000 0.230 58 S C 1.129 175.627 174.600 -0.170 0.000 0.978 58 S CA 0.494 58.568 58.200 -0.210 0.000 0.934 58 S CB -0.422 62.818 63.200 0.067 0.000 0.766 58 S HN 0.375 nan 8.310 nan 0.000 0.533 59 V N 1.880 121.685 119.914 -0.181 0.000 2.341 59 V HA 0.116 4.235 4.120 -0.002 0.000 0.240 59 V C 3.069 179.070 176.094 -0.155 0.000 1.035 59 V CA 1.386 63.614 62.300 -0.119 0.000 1.033 59 V CB -1.357 30.412 31.823 -0.089 0.000 0.678 59 V HN 0.589 nan 8.190 nan 0.000 0.464 60 A N -0.991 121.701 122.820 -0.213 0.000 1.972 60 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 60 A C 1.346 178.809 177.584 -0.201 0.000 1.169 60 A CA 1.311 53.232 52.037 -0.194 0.000 0.635 60 A CB -0.458 18.417 19.000 -0.208 0.000 0.810 60 A HN 0.603 nan 8.150 nan 0.000 0.446 61 K N -1.514 118.695 120.400 -0.318 0.000 3.148 61 K HA -0.194 4.125 4.320 -0.002 0.000 0.267 61 K C -0.028 176.558 176.600 -0.022 0.000 0.996 61 K CA 1.026 57.215 56.287 -0.163 0.000 0.737 61 K CB -1.289 31.186 32.500 -0.042 0.000 1.308 61 K HN 0.668 nan 8.250 nan 0.000 0.470 62 R N 1.435 121.880 120.500 -0.090 0.000 2.473 62 R HA 0.278 4.617 4.340 -0.002 0.000 0.303 62 R C -1.197 175.197 176.300 0.156 0.000 1.002 62 R CA -0.867 55.253 56.100 0.034 0.000 0.884 62 R CB 0.838 31.117 30.300 -0.035 0.000 1.173 62 R HN 0.121 nan 8.270 nan 0.000 0.464 63 L N 4.166 125.569 121.223 0.301 0.000 2.290 63 L HA 0.444 4.783 4.340 -0.002 0.000 0.284 63 L C -0.773 176.220 176.870 0.205 0.000 1.078 63 L CA 0.466 55.498 54.840 0.319 0.000 0.815 63 L CB 1.365 43.617 42.059 0.321 0.000 1.162 63 L HN 0.749 nan 8.230 nan 0.000 0.435 64 S N 4.030 119.820 115.700 0.150 0.000 2.568 64 S HA 1.003 5.472 4.470 -0.002 0.000 0.293 64 S C -0.740 173.926 174.600 0.110 0.000 1.089 64 S CA -0.252 58.014 58.200 0.111 0.000 0.945 64 S CB 1.855 65.089 63.200 0.058 0.000 1.077 64 S HN 1.141 nan 8.310 nan 0.000 0.485 65 A N 0.948 123.822 122.820 0.089 0.000 2.515 65 A HA 0.861 5.180 4.320 -0.002 0.000 0.298 65 A C -1.193 176.410 177.584 0.032 0.000 1.059 65 A CA -0.828 51.247 52.037 0.063 0.000 0.698 65 A CB 1.802 20.838 19.000 0.060 0.000 1.289 65 A HN 1.709 nan 8.150 nan 0.000 0.404 66 V N 2.218 122.143 119.914 0.018 0.000 2.638 66 V HA 0.724 4.843 4.120 -0.002 0.000 0.306 66 V C -1.434 174.627 176.094 -0.055 0.000 1.052 66 V CA -0.399 61.909 62.300 0.012 0.000 0.885 66 V CB 1.876 33.736 31.823 0.062 0.000 0.999 66 V HN 0.916 nan 8.190 nan 0.000 0.424 67 V N 6.320 126.184 119.914 -0.083 0.000 2.487 67 V HA 0.784 4.902 4.120 -0.002 0.000 0.298 67 V C -0.149 175.912 176.094 -0.055 0.000 1.028 67 V CA -0.137 62.076 62.300 -0.146 0.000 0.860 67 V CB 1.980 33.612 31.823 -0.318 0.000 0.991 67 V HN 1.086 nan 8.190 nan 0.000 0.427 68 S N 3.964 119.581 115.700 -0.137 0.000 2.548 68 S HA 0.844 5.313 4.470 -0.002 0.000 0.286 68 S C -1.488 172.939 174.600 -0.289 0.000 1.098 68 S CA -0.801 57.349 58.200 -0.084 0.000 0.930 68 S CB 1.734 64.934 63.200 -0.000 0.000 1.070 68 S HN 0.438 nan 8.310 nan 0.000 0.480 69 Y N 1.179 121.529 120.300 0.084 0.000 2.376 69 Y HA 0.522 5.070 4.550 -0.002 0.000 0.340 69 Y C 0.746 176.662 175.900 0.027 0.000 0.965 69 Y CA -0.790 57.329 58.100 0.031 0.000 1.078 69 Y CB 1.971 40.458 38.460 0.045 0.000 1.193 69 Y HN 0.890 nan 8.280 nan 0.000 0.452 70 S N 1.112 116.902 115.700 0.150 0.000 2.546 70 S HA 0.348 4.816 4.470 -0.002 0.000 0.290 70 S C 1.252 175.907 174.600 0.092 0.000 1.290 70 S CA 0.210 58.466 58.200 0.094 0.000 1.069 70 S CB 0.455 63.693 63.200 0.063 0.000 0.846 70 S HN 1.467 nan 8.310 nan 0.000 0.495 71 G N 3.037 111.882 108.800 0.073 0.000 2.212 71 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.266 71 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.266 71 G C 0.650 175.586 174.900 0.060 0.000 0.978 71 G CA 0.794 45.928 45.100 0.056 0.000 0.632 71 G HN 1.085 nan 8.290 nan 0.000 0.537 72 T N -1.620 112.989 114.554 0.091 0.000 3.138 72 T HA 0.516 4.865 4.350 -0.002 0.000 0.245 72 T C 0.830 175.597 174.700 0.112 0.000 0.982 72 T CA 1.377 63.527 62.100 0.084 0.000 1.134 72 T CB 0.501 69.408 68.868 0.066 0.000 1.032 72 T HN 1.734 nan 8.240 nan 0.000 0.442 73 S N 0.309 116.118 115.700 0.182 0.000 2.537 73 S HA 0.660 5.129 4.470 -0.002 0.000 0.271 73 S C -1.282 173.441 174.600 0.206 0.000 1.148 73 S CA -0.751 57.568 58.200 0.198 0.000 0.868 73 S CB 2.083 65.435 63.200 0.254 0.000 1.115 73 S HN 0.258 nan 8.310 nan 0.000 0.461 74 S N 1.241 117.036 115.700 0.159 0.000 2.707 74 S HA 0.711 5.180 4.470 -0.002 0.000 0.303 74 S C -1.089 173.589 174.600 0.130 0.000 1.132 74 S CA -0.307 57.969 58.200 0.126 0.000 1.046 74 S CB 1.171 64.423 63.200 0.086 0.000 1.004 74 S HN 0.834 nan 8.310 nan 0.000 0.483 75 T N 4.172 118.808 114.554 0.137 0.000 2.807 75 T HA 0.633 4.982 4.350 -0.002 0.000 0.279 75 T C -0.668 174.072 174.700 0.067 0.000 0.993 75 T CA -0.437 61.742 62.100 0.133 0.000 0.970 75 T CB 1.698 70.691 68.868 0.209 0.000 0.950 75 T HN 0.563 nan 8.240 nan 0.000 0.441 76 T N 2.193 116.788 114.554 0.069 0.000 2.876 76 T HA 0.728 5.076 4.350 -0.002 0.000 0.289 76 T C -1.174 173.565 174.700 0.066 0.000 1.014 76 T CA -0.585 61.547 62.100 0.054 0.000 0.986 76 T CB 1.927 70.826 68.868 0.051 0.000 1.021 76 T HN 0.450 nan 8.240 nan 0.000 0.458 77 V N 2.551 122.505 119.914 0.067 0.000 2.932 77 V HA 0.892 5.011 4.120 -0.002 0.000 0.307 77 V C -1.237 174.920 176.094 0.105 0.000 1.147 77 V CA -0.348 62.006 62.300 0.090 0.000 0.951 77 V CB 2.266 34.145 31.823 0.093 0.000 1.031 77 V HN 1.139 nan 8.190 nan 0.000 0.426 78 S N 5.122 120.900 115.700 0.130 0.000 2.607 78 S HA 0.850 5.319 4.470 -0.002 0.000 0.273 78 S C -1.631 173.116 174.600 0.246 0.000 1.148 78 S CA -0.635 57.659 58.200 0.157 0.000 0.833 78 S CB 2.134 65.395 63.200 0.103 0.000 1.130 78 S HN 1.428 nan 8.310 nan 0.000 0.470 79 Y N 0.625 120.972 120.300 0.079 0.000 2.442 79 Y HA 0.452 5.000 4.550 -0.003 0.000 0.330 79 Y C -1.910 174.041 175.900 0.085 0.000 1.100 79 Y CA -0.809 57.336 58.100 0.075 0.000 1.034 79 Y CB 1.685 40.193 38.460 0.079 0.000 1.285 79 Y HN 0.798 nan 8.280 nan 0.000 0.440 80 D N 4.569 124.662 120.400 -0.511 0.000 2.317 80 D HA 0.471 5.110 4.640 -0.002 0.000 0.252 80 D C -1.063 174.918 176.300 -0.532 0.000 1.174 80 D CA 0.556 54.332 54.000 -0.374 0.000 0.866 80 D CB 1.683 42.316 40.800 -0.277 0.000 1.127 80 D HN 0.390 nan 8.370 nan 0.000 0.467 81 V N 2.362 122.180 119.914 -0.160 0.000 3.023 81 V HA 0.154 4.273 4.120 -0.002 0.000 0.294 81 V C -1.745 174.400 176.094 0.085 0.000 1.324 81 V CA -0.905 61.367 62.300 -0.047 0.000 0.979 81 V CB 2.564 34.453 31.823 0.110 0.000 1.093 81 V HN 0.358 nan 8.190 nan 0.000 0.434 82 D N 5.298 125.722 120.400 0.039 0.000 2.422 82 D HA 0.278 4.917 4.640 -0.002 0.000 0.227 82 D C 1.017 177.313 176.300 -0.007 0.000 1.190 82 D CA 0.031 54.056 54.000 0.042 0.000 0.905 82 D CB 1.004 41.784 40.800 -0.032 0.000 1.034 82 D HN 0.580 nan 8.370 nan 0.000 0.507 83 L N 3.069 124.268 121.223 -0.040 0.000 2.217 83 L HA -0.064 4.274 4.340 -0.002 0.000 0.211 83 L C 1.489 178.285 176.870 -0.123 0.000 1.107 83 L CA 0.637 55.377 54.840 -0.167 0.000 0.783 83 L CB -0.150 41.606 42.059 -0.505 0.000 0.919 83 L HN 0.330 nan 8.230 nan 0.000 0.442 84 N N -0.253 118.344 118.700 -0.170 0.000 2.494 84 N HA -0.142 4.596 4.740 -0.002 0.000 0.182 84 N C 1.466 176.789 175.510 -0.312 0.000 1.076 84 N CA 0.377 53.243 53.050 -0.306 0.000 0.908 84 N CB -0.028 38.033 38.487 -0.710 0.000 0.967 84 N HN 0.238 nan 8.380 nan 0.000 0.449 85 N N -0.101 118.473 118.700 -0.211 0.000 2.300 85 N HA -0.015 4.723 4.740 -0.002 0.000 0.179 85 N C 1.218 176.703 175.510 -0.042 0.000 1.016 85 N CA 0.579 53.560 53.050 -0.115 0.000 0.876 85 N CB 0.228 38.666 38.487 -0.083 0.000 0.979 85 N HN -0.048 nan 8.380 nan 0.000 0.432 86 V N 0.354 120.251 119.914 -0.028 0.000 2.446 86 V HA 0.112 4.231 4.120 -0.002 0.000 0.244 86 V C 1.013 177.120 176.094 0.022 0.000 1.039 86 V CA 0.728 63.034 62.300 0.010 0.000 1.045 86 V CB -0.168 31.668 31.823 0.022 0.000 0.681 86 V HN 0.164 nan 8.190 nan 0.000 0.459 87 L N 1.587 122.818 121.223 0.014 0.000 2.379 87 L HA 0.378 4.716 4.340 -0.002 0.000 0.269 87 L C -1.973 174.940 176.870 0.071 0.000 1.084 87 L CA -1.760 53.104 54.840 0.040 0.000 0.802 87 L CB 0.965 43.043 42.059 0.033 0.000 1.175 87 L HN 0.115 nan 8.230 nan 0.000 0.448 88 P HA 0.013 nan 4.420 nan 0.000 0.275 88 P C 0.143 177.555 177.300 0.187 0.000 1.266 88 P CA -0.338 62.848 63.100 0.143 0.000 0.793 88 P CB 0.765 32.555 31.700 0.149 0.000 1.074 89 E N -0.094 120.248 120.200 0.237 0.000 2.077 89 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 89 E C -0.327 176.361 176.600 0.146 0.000 0.989 89 E CA 0.968 57.511 56.400 0.237 0.000 0.800 89 E CB -0.016 29.844 29.700 0.268 0.000 0.746 89 E HN 0.402 nan 8.360 nan 0.000 0.452 90 W N 0.514 121.932 121.300 0.196 0.000 2.573 90 W HA 0.406 5.064 4.660 -0.003 0.000 0.326 90 W C -0.549 176.021 176.519 0.086 0.000 1.049 90 W CA -0.858 56.570 57.345 0.138 0.000 1.220 90 W CB 1.659 31.142 29.460 0.039 0.000 1.373 90 W HN -0.144 nan 8.180 nan 0.000 0.507 91 V N 0.271 120.374 119.914 0.315 0.000 3.160 91 V HA 0.684 4.803 4.120 -0.002 0.000 0.310 91 V C -0.666 175.491 176.094 0.104 0.000 1.181 91 V CA -1.847 60.542 62.300 0.148 0.000 1.047 91 V CB 2.085 33.941 31.823 0.055 0.000 1.068 91 V HN 0.573 nan 8.190 nan 0.000 0.441 92 R N 0.365 120.861 120.500 -0.007 0.000 2.732 92 R HA 0.847 5.186 4.340 -0.002 0.000 0.278 92 R C -0.919 175.237 176.300 -0.241 0.000 0.976 92 R CA -0.592 55.464 56.100 -0.074 0.000 0.963 92 R CB 2.211 32.461 30.300 -0.084 0.000 1.150 92 R HN 0.979 nan 8.270 nan 0.000 0.478 93 V N -1.216 118.533 119.914 -0.276 0.000 2.769 93 V HA 1.007 5.125 4.120 -0.002 0.000 0.312 93 V C 0.004 175.894 176.094 -0.340 0.000 1.058 93 V CA -0.471 61.544 62.300 -0.475 0.000 0.952 93 V CB 1.703 33.203 31.823 -0.537 0.000 1.019 93 V HN 0.905 nan 8.190 nan 0.000 0.445 94 G N 2.050 110.401 108.800 -0.748 0.000 2.608 94 G HA2 0.626 4.585 3.960 -0.002 0.000 0.291 94 G HA3 0.626 4.585 3.960 -0.002 0.000 0.291 94 G C -1.902 172.554 174.900 -0.740 0.000 1.425 94 G CA -1.028 43.669 45.100 -0.672 0.000 0.787 94 G HN 0.888 nan 8.290 nan 0.000 0.484 95 L N 1.067 121.983 121.223 -0.512 0.000 2.346 95 L HA 0.749 5.087 4.340 -0.002 0.000 0.276 95 L C 0.364 177.211 176.870 -0.039 0.000 1.006 95 L CA -0.894 53.705 54.840 -0.402 0.000 0.817 95 L CB 2.182 43.758 42.059 -0.806 0.000 1.272 95 L HN 0.753 nan 8.230 nan 0.000 0.421 96 S N 1.695 117.372 115.700 -0.037 0.000 2.634 96 S HA 0.987 5.456 4.470 -0.002 0.000 0.296 96 S C -0.805 173.702 174.600 -0.155 0.000 1.104 96 S CA -0.502 57.627 58.200 -0.118 0.000 0.920 96 S CB 2.650 65.670 63.200 -0.300 0.000 1.111 96 S HN 0.884 nan 8.310 nan 0.000 0.493 97 A N 0.926 123.665 122.820 -0.135 0.000 2.612 97 A HA 0.895 5.214 4.320 -0.002 0.000 0.293 97 A C -0.405 177.129 177.584 -0.082 0.000 1.075 97 A CA -0.472 51.506 52.037 -0.099 0.000 0.680 97 A CB 1.151 20.103 19.000 -0.080 0.000 1.279 97 A HN 1.748 nan 8.150 nan 0.000 0.411 98 T N -1.336 113.186 114.554 -0.054 0.000 2.883 98 T HA 0.880 5.229 4.350 -0.002 0.000 0.296 98 T C -0.134 174.551 174.700 -0.025 0.000 1.117 98 T CA -0.028 62.044 62.100 -0.047 0.000 1.006 98 T CB 1.493 70.330 68.868 -0.052 0.000 1.191 98 T HN 1.777 nan 8.240 nan 0.000 0.508 99 T N -2.008 112.527 114.554 -0.033 0.000 2.907 99 T HA 0.901 5.250 4.350 -0.002 0.000 0.290 99 T C 0.435 175.095 174.700 -0.067 0.000 1.066 99 T CA -0.199 61.882 62.100 -0.032 0.000 1.012 99 T CB 1.666 70.524 68.868 -0.016 0.000 1.184 99 T HN 1.138 nan 8.240 nan 0.000 0.522 100 G N -0.334 108.405 108.800 -0.103 0.000 3.418 100 G HA2 0.433 4.392 3.960 -0.002 0.000 0.179 100 G HA3 0.433 4.392 3.960 -0.002 0.000 0.179 100 G C 0.387 175.175 174.900 -0.186 0.000 1.212 100 G CA -0.052 44.958 45.100 -0.151 0.000 0.935 100 G HN 0.754 nan 8.290 nan 0.000 0.716 101 L N -0.155 120.876 121.223 -0.321 0.000 2.093 101 L HA 0.367 4.705 4.340 -0.002 0.000 0.208 101 L C 0.665 177.333 176.870 -0.337 0.000 1.085 101 L CA 0.841 55.444 54.840 -0.395 0.000 0.755 101 L CB -0.603 41.089 42.059 -0.612 0.000 0.904 101 L HN 0.407 nan 8.230 nan 0.000 0.435 102 Y N 0.054 120.246 120.300 -0.180 0.000 2.519 102 Y HA 0.459 5.008 4.550 -0.002 0.000 0.324 102 Y C 0.269 176.109 175.900 -0.100 0.000 1.214 102 Y CA -1.160 56.857 58.100 -0.138 0.000 1.260 102 Y CB 0.911 39.263 38.460 -0.180 0.000 1.311 102 Y HN -0.071 nan 8.280 nan 0.000 0.505 103 K N 0.290 120.773 120.400 0.138 0.000 2.533 103 K HA 0.679 4.998 4.320 -0.002 0.000 0.272 103 K C -1.882 174.759 176.600 0.068 0.000 0.985 103 K CA -0.944 55.384 56.287 0.069 0.000 0.876 103 K CB 3.203 35.732 32.500 0.049 0.000 1.452 103 K HN 0.806 nan 8.250 nan 0.000 0.439 104 E N -0.119 120.116 120.200 0.059 0.000 2.396 104 E HA 0.145 4.494 4.350 -0.002 0.000 0.280 104 E C -1.330 175.309 176.600 0.065 0.000 1.065 104 E CA -0.981 55.460 56.400 0.069 0.000 0.831 104 E CB 1.332 31.087 29.700 0.092 0.000 1.272 104 E HN 0.728 nan 8.360 nan 0.000 0.443 105 T N -0.215 114.384 114.554 0.075 0.000 2.907 105 T HA 0.337 4.686 4.350 -0.002 0.000 0.298 105 T C -0.147 174.613 174.700 0.101 0.000 1.017 105 T CA -0.487 61.658 62.100 0.076 0.000 1.118 105 T CB 0.080 68.997 68.868 0.081 0.000 0.948 105 T HN 0.504 nan 8.240 nan 0.000 0.531 106 N N 1.484 120.229 118.700 0.075 0.000 2.918 106 N HA 0.278 5.017 4.740 -0.002 0.000 0.270 106 N C -1.115 174.436 175.510 0.068 0.000 1.536 106 N CA -0.551 52.545 53.050 0.078 0.000 0.877 106 N CB 1.049 39.549 38.487 0.022 0.000 1.190 106 N HN 0.598 nan 8.380 nan 0.000 0.492 107 T N 1.607 116.242 114.554 0.135 0.000 2.767 107 T HA 0.357 4.705 4.350 -0.002 0.000 0.288 107 T C 0.099 174.910 174.700 0.186 0.000 0.963 107 T CA -0.344 61.828 62.100 0.120 0.000 1.019 107 T CB 1.014 69.962 68.868 0.133 0.000 0.923 107 T HN 0.111 nan 8.240 nan 0.000 0.468 108 I N 4.609 125.246 120.570 0.111 0.000 2.339 108 I HA 0.260 4.429 4.170 -0.002 0.000 0.290 108 I C 0.974 177.296 176.117 0.341 0.000 0.994 108 I CA -0.536 60.890 61.300 0.210 0.000 1.191 108 I CB 1.322 39.338 38.000 0.026 0.000 1.343 108 I HN 0.653 nan 8.210 nan 0.000 0.458 109 L N 4.146 125.622 121.223 0.421 0.000 2.354 109 L HA 0.120 4.458 4.340 -0.002 0.000 0.212 109 L C 0.660 177.828 176.870 0.498 0.000 1.091 109 L CA 0.428 55.518 54.840 0.417 0.000 0.828 109 L CB -0.097 42.123 42.059 0.267 0.000 0.973 109 L HN 0.775 nan 8.230 nan 0.000 0.461 110 S N -2.274 113.757 115.700 0.552 0.000 2.567 110 S HA 0.526 4.995 4.470 -0.002 0.000 0.270 110 S C -2.154 172.837 174.600 0.651 0.000 1.152 110 S CA -0.748 57.709 58.200 0.429 0.000 0.835 110 S CB 2.302 65.636 63.200 0.223 0.000 1.115 110 S HN 0.158 nan 8.310 nan 0.000 0.459 111 W N 2.141 123.633 121.300 0.320 0.000 3.800 111 W HA 0.670 5.329 4.660 -0.002 0.000 0.299 111 W C -1.380 175.224 176.519 0.141 0.000 1.231 111 W CA -0.122 57.462 57.345 0.398 0.000 1.232 111 W CB 1.390 31.265 29.460 0.691 0.000 1.291 111 W HN 1.367 nan 8.180 nan 0.000 0.514 112 S N 4.343 120.069 115.700 0.045 0.000 2.632 112 S HA 0.916 5.385 4.470 -0.002 0.000 0.289 112 S C -1.586 172.664 174.600 -0.583 0.000 1.115 112 S CA -0.672 57.238 58.200 -0.484 0.000 0.889 112 S CB 2.896 65.933 63.200 -0.272 0.000 1.116 112 S HN 0.812 nan 8.310 nan 0.000 0.486 113 F N 0.184 119.386 119.950 -1.246 0.000 2.650 113 F HA 0.648 5.174 4.527 -0.002 0.000 0.310 113 F C -1.542 173.836 175.800 -0.703 0.000 1.112 113 F CA 0.010 57.423 58.000 -0.977 0.000 0.986 113 F CB 1.891 40.054 39.000 -1.396 0.000 1.285 113 F HN 0.781 nan 8.300 nan 0.000 0.440 114 T N 3.444 117.325 114.554 -1.123 0.000 2.921 114 T HA 0.560 4.908 4.350 -0.002 0.000 0.297 114 T C -1.382 172.763 174.700 -0.924 0.000 1.013 114 T CA -0.768 60.899 62.100 -0.722 0.000 0.990 114 T CB 1.629 70.327 68.868 -0.283 0.000 1.023 114 T HN 0.646 nan 8.240 nan 0.000 0.447 115 S N 2.442 117.843 115.700 -0.498 0.000 2.536 115 S HA 0.763 5.231 4.470 -0.002 0.000 0.298 115 S C -1.367 173.208 174.600 -0.042 0.000 1.083 115 S CA -0.789 57.315 58.200 -0.160 0.000 0.995 115 S CB 0.820 64.102 63.200 0.136 0.000 1.058 115 S HN 0.598 nan 8.310 nan 0.000 0.488 116 K N 1.988 122.388 120.400 0.001 0.000 2.464 116 K HA 0.597 4.915 4.320 -0.002 0.000 0.253 116 K C -1.931 174.671 176.600 0.003 0.000 0.933 116 K CA -0.838 55.442 56.287 -0.012 0.000 0.801 116 K CB 2.034 34.511 32.500 -0.039 0.000 1.271 116 K HN 0.437 nan 8.250 nan 0.000 0.430 117 L N 2.737 123.937 121.223 -0.038 0.000 2.404 117 L HA 0.448 4.786 4.340 -0.002 0.000 0.272 117 L C -1.365 175.447 176.870 -0.096 0.000 0.980 117 L CA -0.185 54.601 54.840 -0.089 0.000 0.836 117 L CB 1.277 43.224 42.059 -0.188 0.000 1.238 117 L HN 0.511 nan 8.230 nan 0.000 0.408 118 K N 2.045 122.392 120.400 -0.088 0.000 2.295 118 K HA 0.852 5.171 4.320 -0.002 0.000 0.239 118 K C -0.179 176.366 176.600 -0.091 0.000 0.991 118 K CA -0.113 56.130 56.287 -0.074 0.000 0.845 118 K CB 2.189 34.659 32.500 -0.049 0.000 1.197 118 K HN 0.751 nan 8.250 nan 0.000 0.441 119 T N -2.782 111.729 114.554 -0.072 0.000 2.812 119 T HA 0.165 4.514 4.350 -0.002 0.000 0.137 119 T C 0.218 174.890 174.700 -0.047 0.000 0.815 119 T CA -0.542 61.517 62.100 -0.068 0.000 0.763 119 T CB -0.018 68.806 68.868 -0.074 0.000 2.198 119 T HN 0.393 nan 8.240 nan 0.000 0.333 120 N N 1.424 120.100 118.700 -0.040 0.000 2.480 120 N HA 0.475 5.214 4.740 -0.002 0.000 0.281 120 N C -0.877 174.617 175.510 -0.027 0.000 1.381 120 N CA 0.062 53.093 53.050 -0.031 0.000 0.903 120 N CB 1.384 39.854 38.487 -0.028 0.000 1.274 120 N HN 0.477 nan 8.380 nan 0.000 0.505 121 S N 0.208 115.890 115.700 -0.029 0.000 2.550 121 S HA 0.339 4.808 4.470 -0.002 0.000 0.270 121 S C 0.817 175.400 174.600 -0.029 0.000 1.145 121 S CA -0.749 57.435 58.200 -0.027 0.000 0.852 121 S CB 0.910 64.096 63.200 -0.024 0.000 1.119 121 S HN 0.224 nan 8.310 nan 0.000 0.465 122 I N 1.059 121.613 120.570 -0.028 0.000 3.176 122 I HA 0.399 4.568 4.170 -0.002 0.000 0.275 122 I C 0.645 176.742 176.117 -0.032 0.000 1.298 122 I CA 0.371 61.653 61.300 -0.031 0.000 1.445 122 I CB -0.452 37.530 38.000 -0.029 0.000 1.075 122 I HN 0.467 nan 8.210 nan 0.000 0.482 123 A N 2.111 124.913 122.820 -0.029 0.000 2.276 123 A HA 0.372 4.691 4.320 -0.002 0.000 0.316 123 A C -0.663 176.903 177.584 -0.030 0.000 1.229 123 A CA -0.712 51.309 52.037 -0.028 0.000 0.851 123 A CB 0.261 19.249 19.000 -0.021 0.000 1.165 123 A HN 0.329 nan 8.150 nan 0.000 0.513 124 D N 3.451 123.831 120.400 -0.033 0.000 2.344 124 D HA 0.263 4.901 4.640 -0.002 0.000 0.253 124 D C 1.414 177.695 176.300 -0.031 0.000 1.255 124 D CA 0.620 54.598 54.000 -0.037 0.000 0.894 124 D CB 1.161 41.938 40.800 -0.039 0.000 1.067 124 D HN 0.613 nan 8.370 nan 0.000 0.492 125 A N 3.606 126.402 122.820 -0.040 0.000 2.183 125 A HA -0.254 4.065 4.320 -0.002 0.000 0.224 125 A C 0.939 178.512 177.584 -0.019 0.000 1.169 125 A CA 1.415 53.431 52.037 -0.036 0.000 0.674 125 A CB -0.270 18.693 19.000 -0.062 0.000 0.812 125 A HN 0.656 nan 8.150 nan 0.000 0.481 126 N N -2.058 116.629 118.700 -0.021 0.000 2.516 126 N HA 0.373 5.111 4.740 -0.002 0.000 0.268 126 N C -1.994 173.524 175.510 0.012 0.000 1.096 126 N CA 0.193 53.248 53.050 0.008 0.000 0.954 126 N CB 1.784 40.265 38.487 -0.009 0.000 1.676 126 N HN 0.095 nan 8.380 nan 0.000 0.490 127 S N 2.021 117.747 115.700 0.043 0.000 2.541 127 S HA 0.722 5.191 4.470 -0.002 0.000 0.271 127 S C -1.971 172.684 174.600 0.092 0.000 1.133 127 S CA -0.543 57.683 58.200 0.042 0.000 0.876 127 S CB 1.249 64.455 63.200 0.009 0.000 1.105 127 S HN 0.464 nan 8.310 nan 0.000 0.470 128 L N 3.837 125.122 121.223 0.103 0.000 2.410 128 L HA 0.775 5.114 4.340 -0.002 0.000 0.270 128 L C -1.209 175.710 176.870 0.081 0.000 0.983 128 L CA -0.084 54.848 54.840 0.154 0.000 0.822 128 L CB 1.977 44.198 42.059 0.271 0.000 1.285 128 L HN 0.947 nan 8.230 nan 0.000 0.409 129 H N 3.938 122.976 119.070 -0.054 0.000 2.771 129 H HA 0.738 5.293 4.556 -0.002 0.000 0.361 129 H C -1.753 173.449 175.328 -0.210 0.000 1.108 129 H CA -0.656 55.261 56.048 -0.218 0.000 1.201 129 H CB 1.449 31.093 29.762 -0.195 0.000 1.681 129 H HN 0.497 nan 8.280 nan 0.000 0.534 130 F N 1.446 120.683 119.950 -1.188 0.000 2.599 130 F HA 0.735 5.260 4.527 -0.003 0.000 0.311 130 F C -1.159 173.787 175.800 -1.424 0.000 1.076 130 F CA -1.047 56.213 58.000 -1.234 0.000 0.937 130 F CB 1.825 40.023 39.000 -1.338 0.000 1.282 130 F HN 0.506 nan 8.300 nan 0.000 0.460 131 S N 1.887 117.086 115.700 -0.835 0.000 2.619 131 S HA 0.757 5.226 4.470 -0.002 0.000 0.280 131 S C -2.038 172.244 174.600 -0.530 0.000 1.150 131 S CA -0.429 57.384 58.200 -0.646 0.000 0.978 131 S CB 0.479 63.529 63.200 -0.251 0.000 1.041 131 S HN 0.506 nan 8.310 nan 0.000 0.485 132 F N 4.531 124.368 119.950 -0.189 0.000 2.445 132 F HA 0.459 4.984 4.527 -0.002 0.000 0.348 132 F C 1.190 176.778 175.800 -0.354 0.000 1.125 132 F CA -0.867 56.962 58.000 -0.285 0.000 0.983 132 F CB 1.151 39.842 39.000 -0.516 0.000 1.198 132 F HN 0.686 nan 8.300 nan 0.000 0.436 133 H N 1.956 121.045 119.070 0.032 0.000 2.539 133 H HA 0.141 4.696 4.556 -0.002 0.000 0.269 133 H C 0.206 175.538 175.328 0.008 0.000 0.980 133 H CA 0.371 56.444 56.048 0.040 0.000 1.152 133 H CB 0.767 30.561 29.762 0.052 0.000 1.407 133 H HN 0.680 nan 8.280 nan 0.000 0.564 134 Q N -0.655 119.126 119.800 -0.032 0.000 2.804 134 Q HA 0.309 4.647 4.340 -0.002 0.000 0.302 134 Q C -1.958 173.837 176.000 -0.342 0.000 0.885 134 Q CA -0.862 54.913 55.803 -0.047 0.000 0.759 134 Q CB 1.352 30.140 28.738 0.083 0.000 1.465 134 Q HN -0.051 nan 8.270 nan 0.000 0.432 135 F N 1.222 121.230 119.950 0.096 0.000 2.540 135 F HA 0.491 5.017 4.527 -0.002 0.000 0.317 135 F C 0.390 176.192 175.800 0.004 0.000 1.104 135 F CA -0.582 57.423 58.000 0.008 0.000 0.913 135 F CB 2.394 41.388 39.000 -0.011 0.000 1.170 135 F HN 0.703 nan 8.300 nan 0.000 0.450 136 S N 1.672 117.450 115.700 0.129 0.000 2.614 136 S HA 0.128 4.597 4.470 -0.002 0.000 0.265 136 S C 0.836 175.480 174.600 0.074 0.000 1.303 136 S CA -0.674 57.573 58.200 0.079 0.000 1.000 136 S CB 1.108 64.330 63.200 0.037 0.000 0.935 136 S HN 0.694 nan 8.310 nan 0.000 0.551 137 Q N 0.558 120.388 119.800 0.050 0.000 2.226 137 Q HA -0.048 4.291 4.340 -0.002 0.000 0.204 137 Q C 0.064 176.074 176.000 0.017 0.000 0.975 137 Q CA 1.152 56.975 55.803 0.034 0.000 0.866 137 Q CB -0.419 28.335 28.738 0.027 0.000 0.915 137 Q HN 0.753 nan 8.270 nan 0.000 0.440 138 N N 0.625 119.331 118.700 0.010 0.000 2.746 138 N HA 0.142 4.881 4.740 -0.002 0.000 0.250 138 N C -2.716 172.784 175.510 -0.016 0.000 1.146 138 N CA -1.904 51.143 53.050 -0.006 0.000 0.828 138 N CB 1.175 39.654 38.487 -0.012 0.000 1.158 138 N HN -0.145 nan 8.380 nan 0.000 0.519 139 P HA 0.186 nan 4.420 nan 0.000 0.260 139 P C 0.030 177.292 177.300 -0.064 0.000 1.651 139 P CA -0.120 62.957 63.100 -0.039 0.000 1.139 139 P CB 0.411 32.100 31.700 -0.019 0.000 1.756 140 K N 1.435 121.782 120.400 -0.088 0.000 2.442 140 K HA -0.098 4.220 4.320 -0.002 0.000 0.198 140 K C 0.762 177.211 176.600 -0.251 0.000 1.042 140 K CA 1.113 57.310 56.287 -0.149 0.000 0.958 140 K CB 0.039 32.444 32.500 -0.159 0.000 0.766 140 K HN 0.458 nan 8.250 nan 0.000 0.474 141 D N -0.120 120.171 120.400 -0.181 0.000 2.368 141 D HA 0.028 4.667 4.640 -0.002 0.000 0.218 141 D C 0.111 176.323 176.300 -0.147 0.000 1.112 141 D CA -0.025 53.838 54.000 -0.229 0.000 0.834 141 D CB 0.034 40.780 40.800 -0.091 0.000 0.953 141 D HN 0.022 nan 8.370 nan 0.000 0.505 142 L N 0.459 121.663 121.223 -0.032 0.000 2.346 142 L HA 0.482 4.820 4.340 -0.002 0.000 0.274 142 L C -0.128 176.795 176.870 0.088 0.000 1.007 142 L CA -1.123 53.741 54.840 0.040 0.000 0.818 142 L CB 2.544 44.625 42.059 0.037 0.000 1.284 142 L HN -0.210 nan 8.230 nan 0.000 0.424 143 I N 4.095 124.692 120.570 0.044 0.000 2.291 143 I HA 0.243 4.412 4.170 -0.002 0.000 0.290 143 I C -0.295 175.821 176.117 -0.002 0.000 1.050 143 I CA -0.245 61.054 61.300 -0.001 0.000 1.245 143 I CB 0.716 38.651 38.000 -0.109 0.000 1.405 143 I HN 0.316 nan 8.210 nan 0.000 0.478 144 L N 7.322 128.542 121.223 -0.005 0.000 2.290 144 L HA 0.372 4.711 4.340 -0.002 0.000 0.284 144 L C -0.036 176.818 176.870 -0.028 0.000 1.078 144 L CA -0.287 54.539 54.840 -0.022 0.000 0.815 144 L CB 0.596 42.636 42.059 -0.031 0.000 1.162 144 L HN 0.582 nan 8.230 nan 0.000 0.435 145 Q N 2.026 121.807 119.800 -0.032 0.000 2.345 145 Q HA 0.663 5.001 4.340 -0.002 0.000 0.268 145 Q C 0.546 176.518 176.000 -0.047 0.000 1.054 145 Q CA 0.219 56.000 55.803 -0.037 0.000 0.835 145 Q CB 2.031 30.750 28.738 -0.031 0.000 1.339 145 Q HN 0.911 nan 8.270 nan 0.000 0.447 146 S N 1.722 117.393 115.700 -0.048 0.000 4.064 146 S HA -0.248 4.221 4.470 -0.002 0.000 0.625 146 S C 0.638 175.210 174.600 -0.047 0.000 2.010 146 S CA 1.691 59.860 58.200 -0.051 0.000 4.186 146 S CB -1.511 nan 63.200 nan 0.000 0.211 146 S HN 0.793 nan 8.310 nan 0.000 0.605 147 D N 2.242 122.612 120.400 -0.050 0.000 2.340 147 D HA 0.490 5.128 4.640 -0.002 0.000 0.220 147 D C 0.823 177.093 176.300 -0.049 0.000 1.039 147 D CA 0.905 54.878 54.000 -0.045 0.000 0.866 147 D CB -0.453 40.322 40.800 -0.043 0.000 0.913 147 D HN 1.046 nan 8.370 nan 0.000 0.523 148 A N 0.697 123.481 122.820 -0.059 0.000 2.511 148 A HA 0.437 4.756 4.320 -0.002 0.000 0.242 148 A C 0.524 178.068 177.584 -0.068 0.000 1.069 148 A CA 0.348 52.340 52.037 -0.074 0.000 0.763 148 A CB 0.198 19.145 19.000 -0.088 0.000 1.001 148 A HN 0.085 nan 8.150 nan 0.000 0.498 149 T N 0.441 114.949 114.554 -0.076 0.000 2.816 149 T HA 0.665 5.014 4.350 -0.002 0.000 0.299 149 T C -0.201 174.451 174.700 -0.080 0.000 1.230 149 T CA -0.201 61.861 62.100 -0.062 0.000 1.007 149 T CB 1.483 70.328 68.868 -0.038 0.000 1.289 149 T HN 0.993 nan 8.240 nan 0.000 0.508 150 T N -0.602 113.920 114.554 -0.053 0.000 2.895 150 T HA 0.726 5.074 4.350 -0.002 0.000 0.283 150 T C -0.739 173.963 174.700 0.003 0.000 1.014 150 T CA -0.835 61.245 62.100 -0.034 0.000 1.037 150 T CB 1.194 70.068 68.868 0.009 0.000 1.006 150 T HN 0.746 nan 8.240 nan 0.000 0.468 151 D N 0.277 120.691 120.400 0.023 0.000 2.569 151 D HA 0.326 4.965 4.640 -0.002 0.000 0.266 151 D C 1.352 177.682 176.300 0.050 0.000 1.164 151 D CA -0.558 53.462 54.000 0.032 0.000 1.071 151 D CB 0.660 41.479 40.800 0.031 0.000 1.183 151 D HN 0.491 nan 8.370 nan 0.000 0.613 152 S N -1.353 114.373 115.700 0.043 0.000 2.515 152 S HA -0.097 4.372 4.470 -0.002 0.000 0.231 152 S C 0.692 175.326 174.600 0.057 0.000 0.987 152 S CA 0.398 58.625 58.200 0.045 0.000 0.936 152 S CB -0.302 62.919 63.200 0.035 0.000 0.766 152 S HN 0.444 nan 8.310 nan 0.000 0.528 153 D N 1.398 121.839 120.400 0.067 0.000 2.349 153 D HA 0.207 4.846 4.640 -0.002 0.000 0.215 153 D C 1.436 177.801 176.300 0.109 0.000 1.016 153 D CA 0.844 54.892 54.000 0.081 0.000 0.870 153 D CB 0.063 40.912 40.800 0.082 0.000 0.917 153 D HN 0.616 nan 8.370 nan 0.000 0.524 154 G N 1.162 110.035 108.800 0.122 0.000 2.132 154 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.234 154 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.234 154 G C 0.135 175.204 174.900 0.282 0.000 0.989 154 G CA -0.361 44.846 45.100 0.178 0.000 0.676 154 G HN 0.179 nan 8.290 nan 0.000 0.522 155 N N -0.382 118.442 118.700 0.208 0.000 2.466 155 N HA 0.585 5.324 4.740 -0.002 0.000 0.294 155 N C -0.291 175.241 175.510 0.035 0.000 1.129 155 N CA -0.637 52.541 53.050 0.213 0.000 0.931 155 N CB 1.774 40.353 38.487 0.154 0.000 1.193 155 N HN 0.277 nan 8.380 nan 0.000 0.500 156 L N 1.992 123.100 121.223 -0.191 0.000 2.261 156 L HA 0.229 4.567 4.340 -0.002 0.000 0.289 156 L C -0.434 176.316 176.870 -0.200 0.000 1.059 156 L CA -0.133 54.450 54.840 -0.429 0.000 0.816 156 L CB 0.318 41.746 42.059 -1.050 0.000 1.191 156 L HN 0.259 nan 8.230 nan 0.000 0.431 157 Q N 6.095 125.820 119.800 -0.125 0.000 2.441 157 Q HA 0.195 4.534 4.340 -0.002 0.000 0.234 157 Q C 0.931 176.877 176.000 -0.089 0.000 1.078 157 Q CA -0.095 55.667 55.803 -0.068 0.000 0.907 157 Q CB 1.423 30.142 28.738 -0.031 0.000 1.269 157 Q HN 0.848 nan 8.270 nan 0.000 0.502 158 L N 0.933 122.098 121.223 -0.097 0.000 2.046 158 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 158 L C 1.247 178.073 176.870 -0.073 0.000 1.077 158 L CA 1.287 56.064 54.840 -0.105 0.000 0.747 158 L CB -0.231 41.755 42.059 -0.123 0.000 0.896 158 L HN 0.494 nan 8.230 nan 0.000 0.432 159 T N -2.855 111.670 114.554 -0.049 0.000 2.950 159 T HA 0.399 4.748 4.350 -0.002 0.000 0.288 159 T C 0.122 174.808 174.700 -0.024 0.000 1.035 159 T CA -1.051 61.028 62.100 -0.036 0.000 1.028 159 T CB 1.662 70.515 68.868 -0.026 0.000 1.109 159 T HN -0.077 nan 8.240 nan 0.000 0.514 160 R N 1.092 121.579 120.500 -0.022 0.000 2.522 160 R HA 0.394 4.732 4.340 -0.002 0.000 0.284 160 R C 0.026 176.323 176.300 -0.005 0.000 1.032 160 R CA -0.119 55.971 56.100 -0.016 0.000 1.049 160 R CB 0.476 30.766 30.300 -0.017 0.000 0.956 160 R HN 0.706 nan 8.270 nan 0.000 0.422 161 V N -0.714 119.200 119.914 -0.001 0.000 2.823 161 V HA 0.529 4.648 4.120 -0.002 0.000 0.312 161 V C 0.472 176.569 176.094 0.005 0.000 1.072 161 V CA -1.058 61.246 62.300 0.007 0.000 0.937 161 V CB 1.933 33.764 31.823 0.014 0.000 1.013 161 V HN 0.856 nan 8.190 nan 0.000 0.430 162 S N 2.254 117.959 115.700 0.008 0.000 2.626 162 S HA 0.206 4.674 4.470 -0.002 0.000 0.257 162 S C 1.522 176.128 174.600 0.009 0.000 1.288 162 S CA 0.245 58.449 58.200 0.007 0.000 0.980 162 S CB 0.903 64.108 63.200 0.008 0.000 0.975 162 S HN 2.043 nan 8.310 nan 0.000 0.577 163 S N 0.075 115.780 115.700 0.009 0.000 2.442 163 S HA -0.153 4.316 4.470 -0.002 0.000 0.236 163 S C 1.052 175.660 174.600 0.014 0.000 1.007 163 S CA 1.069 59.275 58.200 0.010 0.000 0.965 163 S CB -0.864 62.342 63.200 0.009 0.000 0.773 163 S HN 0.901 nan 8.310 nan 0.000 0.504 164 D N 0.088 120.496 120.400 0.014 0.000 2.339 164 D HA 0.261 4.900 4.640 -0.002 0.000 0.217 164 D C 1.365 177.677 176.300 0.020 0.000 1.050 164 D CA 0.536 54.546 54.000 0.016 0.000 0.856 164 D CB -0.479 40.329 40.800 0.014 0.000 0.922 164 D HN 0.576 nan 8.370 nan 0.000 0.518 165 G N -0.337 108.476 108.800 0.020 0.000 2.175 165 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.244 165 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.244 165 G C 0.225 175.140 174.900 0.025 0.000 0.982 165 G CA 0.140 45.255 45.100 0.025 0.000 0.641 165 G HN 0.382 nan 8.290 nan 0.000 0.527 166 S N 3.229 118.941 115.700 0.021 0.000 2.510 166 S HA 0.471 4.940 4.470 -0.002 0.000 0.279 166 S C -1.566 173.046 174.600 0.020 0.000 1.284 166 S CA -0.368 57.844 58.200 0.021 0.000 1.059 166 S CB 1.488 64.698 63.200 0.017 0.000 0.901 166 S HN 0.430 nan 8.310 nan 0.000 0.491 167 P HA 0.161 nan 4.420 nan 0.000 0.275 167 P C -0.984 176.327 177.300 0.018 0.000 1.228 167 P CA -0.506 62.609 63.100 0.024 0.000 0.786 167 P CB 0.563 32.284 31.700 0.034 0.000 0.927 168 Q N 0.879 120.685 119.800 0.010 0.000 2.306 168 Q HA 0.521 4.860 4.340 -0.002 0.000 0.265 168 Q C 0.704 176.703 176.000 -0.002 0.000 1.022 168 Q CA -0.586 55.220 55.803 0.004 0.000 0.853 168 Q CB 1.806 30.542 28.738 -0.004 0.000 1.327 168 Q HN 0.557 nan 8.270 nan 0.000 0.449 169 G N 0.092 108.889 108.800 -0.006 0.000 2.616 169 G HA2 0.278 4.236 3.960 -0.002 0.000 0.268 169 G HA3 0.278 4.236 3.960 -0.002 0.000 0.268 169 G C -0.180 174.698 174.900 -0.036 0.000 1.213 169 G CA -0.224 44.863 45.100 -0.022 0.000 0.926 169 G HN 0.664 nan 8.290 nan 0.000 0.523 170 S N -1.832 113.836 115.700 -0.054 0.000 3.581 170 S HA -0.177 4.292 4.470 -0.002 0.000 0.354 170 S C 0.427 174.998 174.600 -0.048 0.000 1.059 170 S CA 0.998 59.164 58.200 -0.057 0.000 1.060 170 S CB -1.558 61.610 63.200 -0.054 0.000 0.908 170 S HN 1.118 nan 8.310 nan 0.000 0.475 171 S N -0.337 115.337 115.700 -0.045 0.000 2.532 171 S HA 0.831 5.300 4.470 -0.002 0.000 0.301 171 S C -0.567 174.002 174.600 -0.051 0.000 1.083 171 S CA -0.215 57.960 58.200 -0.043 0.000 1.025 171 S CB 2.096 65.276 63.200 -0.033 0.000 1.056 171 S HN 0.835 nan 8.310 nan 0.000 0.494 172 V N 2.896 122.775 119.914 -0.057 0.000 2.851 172 V HA 0.921 5.040 4.120 -0.002 0.000 0.307 172 V C -0.236 175.814 176.094 -0.074 0.000 1.129 172 V CA 0.389 62.646 62.300 -0.072 0.000 0.932 172 V CB 1.546 33.321 31.823 -0.081 0.000 1.024 172 V HN 1.182 nan 8.190 nan 0.000 0.426 173 G N 5.580 114.330 108.800 -0.085 0.000 2.720 173 G HA2 0.778 4.737 3.960 -0.002 0.000 0.295 173 G HA3 0.778 4.737 3.960 -0.002 0.000 0.295 173 G C -1.760 173.086 174.900 -0.090 0.000 1.437 173 G CA -0.888 44.164 45.100 -0.081 0.000 0.886 173 G HN 0.802 nan 8.290 nan 0.000 0.509 174 R N -0.511 119.949 120.500 -0.067 0.000 2.740 174 R HA 0.789 5.127 4.340 -0.002 0.000 0.273 174 R C -1.154 175.130 176.300 -0.026 0.000 0.998 174 R CA -1.009 55.076 56.100 -0.026 0.000 0.900 174 R CB 2.625 32.951 30.300 0.043 0.000 1.223 174 R HN 0.852 nan 8.270 nan 0.000 0.466 175 A N 2.913 125.715 122.820 -0.030 0.000 2.353 175 A HA 0.607 4.925 4.320 -0.002 0.000 0.299 175 A C -0.844 176.784 177.584 0.073 0.000 1.089 175 A CA -0.716 51.322 52.037 0.001 0.000 0.736 175 A CB 0.870 19.851 19.000 -0.032 0.000 1.195 175 A HN 0.537 nan 8.150 nan 0.000 0.447 176 L N 1.862 123.139 121.223 0.091 0.000 2.331 176 L HA 0.554 4.893 4.340 -0.002 0.000 0.275 176 L C -0.162 176.816 176.870 0.179 0.000 1.022 176 L CA -0.760 54.136 54.840 0.094 0.000 0.812 176 L CB 1.359 43.395 42.059 -0.040 0.000 1.257 176 L HN 0.738 nan 8.230 nan 0.000 0.435 177 F N 0.744 120.712 119.950 0.031 0.000 2.518 177 F HA 0.026 4.551 4.527 -0.002 0.000 0.359 177 F C 0.965 176.730 175.800 -0.059 0.000 1.118 177 F CA 0.051 57.952 58.000 -0.165 0.000 1.287 177 F CB 0.458 39.149 39.000 -0.515 0.000 1.132 177 F HN 0.337 nan 8.300 nan 0.000 0.587 178 Y N 4.015 123.704 120.300 -1.018 0.000 2.181 178 Y HA 0.049 4.598 4.550 -0.001 0.000 0.288 178 Y C 1.220 176.852 175.900 -0.446 0.000 1.146 178 Y CA 1.359 59.083 58.100 -0.626 0.000 1.164 178 Y CB -0.383 37.719 38.460 -0.598 0.000 0.982 178 Y HN 0.577 nan 8.280 nan 0.000 0.515 179 A N 1.099 123.689 122.820 -0.382 0.000 2.366 179 A HA 0.373 4.692 4.320 -0.002 0.000 0.272 179 A C -2.426 175.259 177.584 0.168 0.000 1.135 179 A CA -1.528 50.530 52.037 0.034 0.000 0.804 179 A CB -0.291 18.853 19.000 0.240 0.000 1.064 179 A HN 0.137 nan 8.150 nan 0.000 0.499 180 P HA 0.204 nan 4.420 nan 0.000 0.268 180 P C -0.757 176.821 177.300 0.464 0.000 1.208 180 P CA 0.073 63.323 63.100 0.250 0.000 0.777 180 P CB 0.560 32.358 31.700 0.164 0.000 0.875 181 V N 2.429 122.615 119.914 0.453 0.000 2.495 181 V HA 0.198 4.317 4.120 -0.002 0.000 0.298 181 V C 0.040 176.291 176.094 0.262 0.000 1.031 181 V CA -0.463 62.073 62.300 0.393 0.000 0.871 181 V CB 1.222 33.231 31.823 0.310 0.000 0.988 181 V HN 0.571 nan 8.190 nan 0.000 0.432 182 H N 4.985 123.929 119.070 -0.209 0.000 2.872 182 H HA 0.326 4.881 4.556 -0.002 0.000 0.273 182 H C 1.017 176.183 175.328 -0.270 0.000 1.205 182 H CA -0.475 55.097 56.048 -0.793 0.000 1.342 182 H CB 0.867 29.898 29.762 -1.218 0.000 1.469 182 H HN 0.801 nan 8.280 nan 0.000 0.487 183 I N 1.820 122.377 120.570 -0.022 0.000 3.603 183 I HA 0.221 4.390 4.170 -0.002 0.000 0.297 183 I C 0.098 176.339 176.117 0.207 0.000 1.269 183 I CA -0.058 61.315 61.300 0.123 0.000 1.361 183 I CB 0.566 38.700 38.000 0.222 0.000 1.063 183 I HN 0.377 nan 8.210 nan 0.000 0.448 184 W N 2.276 123.444 121.300 -0.221 0.000 3.296 184 W HA 0.506 5.166 4.660 -0.001 0.000 0.314 184 W C -1.834 174.497 176.519 -0.313 0.000 1.238 184 W CA -0.725 56.505 57.345 -0.192 0.000 1.193 184 W CB 2.145 31.584 29.460 -0.035 0.000 1.383 184 W HN 0.022 nan 8.180 nan 0.000 0.545 185 E N 2.520 122.067 120.200 -1.088 0.000 2.331 185 E HA 0.226 4.575 4.350 -0.002 0.000 0.275 185 E C 0.529 176.513 176.600 -1.026 0.000 0.895 185 E CA -0.533 55.427 56.400 -0.733 0.000 0.753 185 E CB 2.010 31.395 29.700 -0.525 0.000 1.216 185 E HN 0.423 nan 8.360 nan 0.000 0.434 186 K N 1.381 121.546 120.400 -0.392 0.000 2.218 186 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 186 K C 0.718 177.183 176.600 -0.225 0.000 1.046 186 K CA 1.888 58.090 56.287 -0.142 0.000 0.933 186 K CB -0.131 32.393 32.500 0.040 0.000 0.728 186 K HN 0.249 nan 8.250 nan 0.000 0.454 187 S N 0.530 116.052 115.700 -0.297 0.000 2.575 187 S HA 0.249 4.718 4.470 -0.002 0.000 0.215 187 S C 0.478 174.892 174.600 -0.311 0.000 0.966 187 S CA -0.092 57.974 58.200 -0.223 0.000 0.911 187 S CB 0.289 63.403 63.200 -0.144 0.000 0.780 187 S HN 0.507 nan 8.310 nan 0.000 0.514 188 A N 0.953 123.415 122.820 -0.597 0.000 2.462 188 A HA 0.389 4.708 4.320 -0.002 0.000 0.243 188 A C 1.273 178.658 177.584 -0.333 0.000 1.076 188 A CA -0.273 51.408 52.037 -0.593 0.000 0.773 188 A CB 0.300 18.674 19.000 -1.044 0.000 1.010 188 A HN 0.165 nan 8.150 nan 0.000 0.493 189 V N 2.285 122.104 119.914 -0.157 0.000 2.500 189 V HA 0.066 4.185 4.120 -0.002 0.000 0.243 189 V C 0.812 176.942 176.094 0.059 0.000 1.039 189 V CA 1.691 63.975 62.300 -0.027 0.000 1.053 189 V CB -0.003 31.801 31.823 -0.030 0.000 0.695 189 V HN 0.778 nan 8.190 nan 0.000 0.463 190 V N -0.780 119.156 119.914 0.037 0.000 2.932 190 V HA 0.871 4.990 4.120 -0.002 0.000 0.307 190 V C -1.401 174.770 176.094 0.127 0.000 1.147 190 V CA -0.061 62.308 62.300 0.115 0.000 0.951 190 V CB 1.834 33.675 31.823 0.031 0.000 1.031 190 V HN 0.289 nan 8.190 nan 0.000 0.426 191 A N 4.368 127.345 122.820 0.262 0.000 2.365 191 A HA 1.028 5.347 4.320 -0.002 0.000 0.318 191 A C -0.342 177.348 177.584 0.177 0.000 1.091 191 A CA 0.046 52.232 52.037 0.249 0.000 0.763 191 A CB 1.983 21.271 19.000 0.479 0.000 1.248 191 A HN 1.956 nan 8.150 nan 0.000 0.442 192 S N 0.254 116.036 115.700 0.137 0.000 2.579 192 S HA 0.907 5.376 4.470 -0.002 0.000 0.272 192 S C -0.803 173.878 174.600 0.134 0.000 1.141 192 S CA -0.651 57.576 58.200 0.046 0.000 0.843 192 S CB 1.304 64.456 63.200 -0.079 0.000 1.122 192 S HN 1.765 nan 8.310 nan 0.000 0.468 193 F N -1.004 118.994 119.950 0.080 0.000 2.626 193 F HA 0.917 5.443 4.527 -0.003 0.000 0.311 193 F C -1.583 174.161 175.800 -0.092 0.000 1.088 193 F CA -0.902 57.047 58.000 -0.084 0.000 0.949 193 F CB 1.054 40.090 39.000 0.059 0.000 1.322 193 F HN 0.576 nan 8.300 nan 0.000 0.461 194 D N 0.684 121.062 120.400 -0.037 0.000 2.756 194 D HA 0.752 5.391 4.640 -0.002 0.000 0.226 194 D C -1.431 174.827 176.300 -0.071 0.000 1.186 194 D CA -0.529 53.446 54.000 -0.042 0.000 0.845 194 D CB 2.311 43.036 40.800 -0.126 0.000 1.610 194 D HN 0.976 nan 8.370 nan 0.000 0.465 195 A N 1.005 123.824 122.820 -0.003 0.000 2.515 195 A HA 0.835 5.154 4.320 -0.002 0.000 0.298 195 A C -1.031 176.574 177.584 0.036 0.000 1.059 195 A CA -0.591 51.427 52.037 -0.032 0.000 0.698 195 A CB 1.887 20.672 19.000 -0.359 0.000 1.289 195 A HN 0.383 nan 8.150 nan 0.000 0.404 196 T N 1.661 116.304 114.554 0.149 0.000 2.912 196 T HA 0.731 5.079 4.350 -0.002 0.000 0.299 196 T C -0.978 173.933 174.700 0.352 0.000 1.052 196 T CA -0.183 61.994 62.100 0.128 0.000 0.996 196 T CB 0.884 69.847 68.868 0.158 0.000 1.070 196 T HN 1.058 nan 8.240 nan 0.000 0.465 197 F N -0.488 119.532 119.950 0.117 0.000 2.626 197 F HA 0.852 5.377 4.527 -0.002 0.000 0.311 197 F C -0.221 175.684 175.800 0.174 0.000 1.088 197 F CA -1.135 56.993 58.000 0.215 0.000 0.949 197 F CB 1.185 40.294 39.000 0.183 0.000 1.322 197 F HN 0.558 nan 8.300 nan 0.000 0.461 198 T N 0.291 115.076 114.554 0.384 0.000 2.885 198 T HA 0.843 5.191 4.350 -0.002 0.000 0.285 198 T C -1.034 173.935 174.700 0.449 0.000 1.019 198 T CA -0.587 61.644 62.100 0.219 0.000 1.010 198 T CB 1.796 70.718 68.868 0.090 0.000 1.022 198 T HN 1.043 nan 8.240 nan 0.000 0.466 199 F N 0.549 120.627 119.950 0.213 0.000 2.662 199 F HA 0.862 5.388 4.527 -0.001 0.000 0.312 199 F C -2.081 173.847 175.800 0.213 0.000 1.113 199 F CA -1.841 56.312 58.000 0.256 0.000 0.951 199 F CB 1.539 40.747 39.000 0.347 0.000 1.344 199 F HN 0.669 nan 8.300 nan 0.000 0.462 200 L N 3.093 124.539 121.223 0.372 0.000 2.491 200 L HA 0.633 4.972 4.340 -0.002 0.000 0.267 200 L C -1.792 175.271 176.870 0.323 0.000 0.971 200 L CA -0.550 54.444 54.840 0.256 0.000 0.857 200 L CB 1.471 43.624 42.059 0.157 0.000 1.226 200 L HN 0.710 nan 8.230 nan 0.000 0.408 201 I N 5.317 126.112 120.570 0.374 0.000 2.330 201 I HA 0.405 4.573 4.170 -0.002 0.000 0.289 201 I C -0.207 176.016 176.117 0.177 0.000 1.001 201 I CA -0.426 61.049 61.300 0.292 0.000 1.193 201 I CB 0.991 39.211 38.000 0.366 0.000 1.345 201 I HN 0.529 nan 8.210 nan 0.000 0.461 202 K N 4.263 124.738 120.400 0.124 0.000 2.267 202 K HA 0.769 5.088 4.320 -0.002 0.000 0.246 202 K C -0.786 175.850 176.600 0.061 0.000 0.954 202 K CA -0.824 55.509 56.287 0.076 0.000 0.824 202 K CB 2.448 34.986 32.500 0.064 0.000 1.167 202 K HN 0.476 nan 8.250 nan 0.000 0.431 203 S N 0.862 116.585 115.700 0.038 0.000 2.542 203 S HA 0.327 4.796 4.470 -0.002 0.000 0.276 203 S C -2.369 172.238 174.600 0.012 0.000 1.148 203 S CA -0.985 57.233 58.200 0.030 0.000 0.886 203 S CB 1.230 64.449 63.200 0.032 0.000 1.109 203 S HN 0.546 nan 8.310 nan 0.000 0.458 204 P HA 0.254 nan 4.420 nan 0.000 0.245 204 P C -0.515 176.775 177.300 -0.016 0.000 1.203 204 P CA 0.174 63.273 63.100 -0.001 0.000 0.792 204 P CB -0.127 31.576 31.700 0.006 0.000 0.997 205 D N 0.934 121.321 120.400 -0.021 0.000 2.345 205 D HA 0.043 4.682 4.640 -0.002 0.000 0.247 205 D C 1.700 177.944 176.300 -0.093 0.000 1.108 205 D CA -0.107 53.852 54.000 -0.068 0.000 0.894 205 D CB 0.970 41.723 40.800 -0.078 0.000 1.203 205 D HN 0.156 nan 8.370 nan 0.000 0.430 206 R N 1.103 121.523 120.500 -0.133 0.000 2.120 206 R HA -0.058 4.280 4.340 -0.002 0.000 0.234 206 R C -0.413 175.818 176.300 -0.115 0.000 1.123 206 R CA 0.893 56.925 56.100 -0.113 0.000 0.975 206 R CB 0.077 30.311 30.300 -0.111 0.000 0.866 206 R HN 0.260 nan 8.270 nan 0.000 0.446 207 D N 2.147 122.435 120.400 -0.186 0.000 2.432 207 D HA 0.324 4.962 4.640 -0.002 0.000 0.265 207 D C -2.476 173.830 176.300 0.011 0.000 1.160 207 D CA -1.696 52.263 54.000 -0.068 0.000 0.911 207 D CB 1.765 42.556 40.800 -0.013 0.000 1.052 207 D HN 0.077 nan 8.370 nan 0.000 0.508 208 P HA 0.256 nan 4.420 nan 0.000 0.269 208 P C -0.823 176.602 177.300 0.210 0.000 1.217 208 P CA -0.150 63.009 63.100 0.098 0.000 0.783 208 P CB 0.948 32.687 31.700 0.064 0.000 0.898 209 A N 1.076 123.991 122.820 0.160 0.000 2.612 209 A HA 0.441 4.760 4.320 -0.002 0.000 0.293 209 A C -0.209 177.423 177.584 0.080 0.000 1.075 209 A CA -0.373 51.748 52.037 0.141 0.000 0.680 209 A CB 0.942 19.928 19.000 -0.024 0.000 1.279 209 A HN 0.456 nan 8.150 nan 0.000 0.411 210 D N -0.428 120.012 120.400 0.067 0.000 2.469 210 D HA 0.409 5.047 4.640 -0.002 0.000 0.240 210 D C 0.753 177.126 176.300 0.121 0.000 1.087 210 D CA 1.554 55.611 54.000 0.096 0.000 0.876 210 D CB 1.444 42.265 40.800 0.035 0.000 1.160 210 D HN 1.287 nan 8.370 nan 0.000 0.497 211 G N 0.523 109.378 108.800 0.092 0.000 2.369 211 G HA2 0.173 4.131 3.960 -0.002 0.000 0.295 211 G HA3 0.173 4.131 3.960 -0.002 0.000 0.295 211 G C -1.761 173.146 174.900 0.012 0.000 1.298 211 G CA -0.882 44.271 45.100 0.089 0.000 0.940 211 G HN 0.021 nan 8.290 nan 0.000 0.536 212 I N 0.705 121.254 120.570 -0.034 0.000 2.647 212 I HA 0.679 4.848 4.170 -0.002 0.000 0.295 212 I C 0.312 176.368 176.117 -0.101 0.000 1.078 212 I CA -0.739 60.499 61.300 -0.105 0.000 1.048 212 I CB 2.701 40.609 38.000 -0.154 0.000 1.239 212 I HN 0.909 nan 8.210 nan 0.000 0.421 213 T N 1.815 116.301 114.554 -0.114 0.000 2.916 213 T HA 0.611 4.960 4.350 -0.002 0.000 0.292 213 T C -1.055 173.631 174.700 -0.023 0.000 1.055 213 T CA -0.617 61.469 62.100 -0.023 0.000 1.009 213 T CB 2.048 70.909 68.868 -0.013 0.000 1.118 213 T HN 0.319 nan 8.240 nan 0.000 0.497 214 F N 4.158 124.103 119.950 -0.009 0.000 2.436 214 F HA 0.748 5.274 4.527 -0.002 0.000 0.340 214 F C -1.304 174.599 175.800 0.171 0.000 1.113 214 F CA -1.740 56.261 58.000 0.002 0.000 1.022 214 F CB 0.994 40.094 39.000 0.166 0.000 1.128 214 F HN 0.755 nan 8.300 nan 0.000 0.466 215 F N 5.376 124.718 119.950 -1.012 0.000 2.626 215 F HA 0.821 5.348 4.527 -0.002 0.000 0.311 215 F C -2.058 173.261 175.800 -0.801 0.000 1.088 215 F CA -1.733 55.842 58.000 -0.708 0.000 0.949 215 F CB 1.188 39.951 39.000 -0.396 0.000 1.322 215 F HN 0.305 nan 8.300 nan 0.000 0.461 216 I N 2.228 122.543 120.570 -0.425 0.000 2.545 216 I HA 0.849 5.017 4.170 -0.002 0.000 0.292 216 I C -0.538 175.515 176.117 -0.107 0.000 1.040 216 I CA -1.030 60.036 61.300 -0.389 0.000 1.068 216 I CB 1.748 39.542 38.000 -0.343 0.000 1.251 216 I HN 1.063 nan 8.210 nan 0.000 0.424 217 A N 4.573 127.340 122.820 -0.089 0.000 2.602 217 A HA 0.546 4.865 4.320 -0.002 0.000 0.290 217 A C -1.023 176.570 177.584 0.015 0.000 1.114 217 A CA -0.900 51.149 52.037 0.019 0.000 0.683 217 A CB 1.302 20.378 19.000 0.127 0.000 1.281 217 A HN 0.781 nan 8.150 nan 0.000 0.416 218 N N 0.460 119.180 118.700 0.033 0.000 2.345 218 N HA -0.061 4.678 4.740 -0.002 0.000 0.243 218 N C 1.152 176.677 175.510 0.026 0.000 1.246 218 N CA 0.890 53.965 53.050 0.043 0.000 0.863 218 N CB 0.254 38.762 38.487 0.035 0.000 1.096 218 N HN 0.906 nan 8.380 nan 0.000 0.446 219 T N -2.271 112.304 114.554 0.035 0.000 2.803 219 T HA -0.237 4.112 4.350 -0.002 0.000 0.269 219 T C 0.750 175.427 174.700 -0.039 0.000 1.052 219 T CA 1.480 63.580 62.100 0.001 0.000 1.136 219 T CB -0.392 68.473 68.868 -0.004 0.000 0.864 219 T HN 0.719 nan 8.240 nan 0.000 0.467 220 D N 1.160 121.541 120.400 -0.031 0.000 2.370 220 D HA 0.104 4.743 4.640 -0.002 0.000 0.230 220 D C 0.531 176.810 176.300 -0.034 0.000 1.143 220 D CA -0.235 53.737 54.000 -0.046 0.000 0.834 220 D CB -0.758 40.016 40.800 -0.044 0.000 0.944 220 D HN 0.335 nan 8.370 nan 0.000 0.504 221 T N 0.474 115.018 114.554 -0.017 0.000 2.946 221 T HA 0.282 4.631 4.350 -0.002 0.000 0.311 221 T C 0.069 174.759 174.700 -0.016 0.000 1.063 221 T CA 0.036 62.135 62.100 -0.002 0.000 1.139 221 T CB 0.337 69.243 68.868 0.064 0.000 0.994 221 T HN 0.366 nan 8.240 nan 0.000 0.547 222 S N 3.868 119.543 115.700 -0.042 0.000 2.588 222 S HA 0.561 5.030 4.470 -0.002 0.000 0.275 222 S C -0.469 174.076 174.600 -0.093 0.000 1.130 222 S CA -1.124 57.043 58.200 -0.055 0.000 0.855 222 S CB 0.770 63.938 63.200 -0.053 0.000 1.116 222 S HN 0.715 nan 8.310 nan 0.000 0.472 223 I N 2.475 122.986 120.570 -0.098 0.000 2.664 223 I HA 0.170 4.339 4.170 -0.002 0.000 0.284 223 I C -2.104 173.948 176.117 -0.109 0.000 1.154 223 I CA -1.185 60.037 61.300 -0.129 0.000 1.402 223 I CB -0.187 37.747 38.000 -0.110 0.000 1.395 223 I HN 0.463 nan 8.210 nan 0.000 0.545 224 P HA 0.032 nan 4.420 nan 0.000 0.271 224 P C -0.239 177.022 177.300 -0.065 0.000 1.218 224 P CA -0.342 62.707 63.100 -0.085 0.000 0.780 224 P CB 0.671 32.319 31.700 -0.086 0.000 0.901 225 S N 1.682 117.353 115.700 -0.047 0.000 2.546 225 S HA 0.313 4.781 4.470 -0.002 0.000 0.290 225 S C 1.378 175.958 174.600 -0.033 0.000 1.290 225 S CA 0.933 59.110 58.200 -0.039 0.000 1.069 225 S CB -1.229 61.952 63.200 -0.030 0.000 0.846 225 S HN 0.907 nan 8.310 nan 0.000 0.495 226 G N 2.990 111.769 108.800 -0.035 0.000 2.143 226 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.248 226 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.248 226 G C 0.558 175.442 174.900 -0.027 0.000 0.991 226 G CA 0.686 45.768 45.100 -0.029 0.000 0.689 226 G HN 1.581 nan 8.290 nan 0.000 0.522 227 S N -0.485 115.191 115.700 -0.041 0.000 2.634 227 S HA 0.551 5.020 4.470 -0.002 0.000 0.221 227 S C 1.396 175.964 174.600 -0.052 0.000 0.952 227 S CA 0.695 58.869 58.200 -0.043 0.000 0.930 227 S CB 0.598 63.746 63.200 -0.087 0.000 0.780 227 S HN 1.483 nan 8.310 nan 0.000 0.498 228 G N 0.495 109.265 108.800 -0.050 0.000 2.653 228 G HA2 0.478 4.437 3.960 -0.002 0.000 0.265 228 G HA3 0.478 4.437 3.960 -0.002 0.000 0.265 228 G C 0.957 175.828 174.900 -0.048 0.000 1.237 228 G CA -0.125 44.941 45.100 -0.056 0.000 0.946 228 G HN 1.034 nan 8.290 nan 0.000 0.522 229 G N 0.729 109.494 108.800 -0.057 0.000 2.660 229 G HA2 -0.430 3.529 3.960 -0.002 0.000 0.321 229 G HA3 -0.430 3.529 3.960 -0.002 0.000 0.321 229 G C 1.626 176.513 174.900 -0.023 0.000 1.246 229 G CA 1.933 46.996 45.100 -0.060 0.000 1.000 229 G HN 1.372 nan 8.290 nan 0.000 0.550 230 R N 0.889 121.386 120.500 -0.005 0.000 2.249 230 R HA 0.100 4.439 4.340 -0.002 0.000 0.230 230 R C 2.270 178.604 176.300 0.057 0.000 1.121 230 R CA 1.943 58.073 56.100 0.051 0.000 0.997 230 R CB -0.412 29.929 30.300 0.068 0.000 0.867 230 R HN 0.520 nan 8.270 nan 0.000 0.465 231 L N 1.016 122.263 121.223 0.039 0.000 2.592 231 L HA 0.138 4.476 4.340 -0.002 0.000 0.227 231 L C 0.240 177.141 176.870 0.053 0.000 1.127 231 L CA -0.243 54.646 54.840 0.083 0.000 0.884 231 L CB 0.047 42.154 42.059 0.081 0.000 1.065 231 L HN 0.134 nan 8.230 nan 0.000 0.457 232 L N 0.473 121.692 121.223 -0.006 0.000 4.232 232 L HA -0.259 4.079 4.340 -0.002 0.000 0.415 232 L C 1.297 178.067 176.870 -0.167 0.000 1.168 232 L CA 1.028 55.830 54.840 -0.063 0.000 0.966 232 L CB -2.739 39.300 42.059 -0.033 0.000 2.052 232 L HN 0.627 nan 8.230 nan 0.000 0.887 233 G N -0.966 107.736 108.800 -0.163 0.000 2.168 233 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.257 233 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.257 233 G C 0.910 175.574 174.900 -0.394 0.000 0.997 233 G CA 0.680 45.639 45.100 -0.236 0.000 0.708 233 G HN 0.467 nan 8.290 nan 0.000 0.520 234 L N -2.472 118.485 121.223 -0.443 0.000 2.547 234 L HA 0.485 4.824 4.340 -0.002 0.000 0.218 234 L C 0.596 176.933 176.870 -0.888 0.000 1.048 234 L CA 0.240 54.589 54.840 -0.819 0.000 0.859 234 L CB 0.252 41.676 42.059 -1.058 0.000 1.128 234 L HN 0.131 nan 8.230 nan 0.000 0.483 235 F N -0.197 119.664 119.950 -0.149 0.000 2.563 235 F HA 0.402 4.929 4.527 -0.001 0.000 0.316 235 F C -1.745 174.006 175.800 -0.082 0.000 1.076 235 F CA -2.041 55.898 58.000 -0.101 0.000 0.921 235 F CB 0.887 39.838 39.000 -0.080 0.000 1.209 235 F HN -0.298 nan 8.300 nan 0.000 0.462 236 P HA 0.035 nan 4.420 nan 0.000 0.236 236 P C -0.820 176.507 177.300 0.046 0.000 1.177 236 P CA 0.963 64.091 63.100 0.048 0.000 0.773 236 P CB 0.214 31.933 31.700 0.031 0.000 0.878 237 D N -2.291 118.151 120.400 0.070 0.000 2.692 237 D HA 0.401 5.040 4.640 -0.002 0.000 0.303 237 D C -0.525 175.770 176.300 -0.009 0.000 1.278 237 D CA -0.935 53.077 54.000 0.021 0.000 0.852 237 D CB -0.081 40.720 40.800 0.003 0.000 1.375 237 D HN -0.194 nan 8.370 nan 0.000 0.453 238 A N -0.239 122.556 122.820 -0.042 0.000 2.462 238 A HA 0.254 4.573 4.320 -0.002 0.000 0.261 238 A C 0.225 177.739 177.584 -0.117 0.000 1.323 238 A CA -0.462 51.523 52.037 -0.086 0.000 0.913 238 A CB -1.381 17.586 19.000 -0.054 0.000 1.028 238 A HN 0.460 nan 8.150 nan 0.000 0.511 239 N N 0.000 118.635 118.700 -0.108 0.000 1.763 239 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 239 N CA 0.000 52.988 53.050 -0.103 0.000 0.885 239 N CB 0.000 38.445 38.487 -0.069 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667