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 3a0k_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP SYPHIGIDIK SIRSKSTARW NMQTGKVGTA DATA SEQUENCE HISYNSVAKR LTAVVSYSGS SSTTVSYDVD LTNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNSI ADANALHFSF NQFTQNPKDL ILQGDATTDS DATA SEQUENCE DGNLELTKVS SSGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SPDSEPADGI TFFIANTDTS IPSGSSGRLL 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 0.000 177.593 177.584 0.014 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 D N 0.695 121.092 120.400 -0.004 0.000 2.363 2 D HA 0.517 5.151 4.640 -0.009 0.000 0.240 2 D C -0.014 176.295 176.300 0.015 0.000 1.236 2 D CA 0.821 54.814 54.000 -0.011 0.000 0.927 2 D CB 0.652 41.414 40.800 -0.062 0.000 1.150 2 D HN 0.400 nan 8.370 nan 0.000 0.458 3 T N 1.228 115.797 114.554 0.025 0.000 2.792 3 T HA 0.481 4.825 4.350 -0.009 0.000 0.280 3 T C -0.340 174.385 174.700 0.041 0.000 0.990 3 T CA -0.603 61.530 62.100 0.055 0.000 0.960 3 T CB 0.701 69.606 68.868 0.062 0.000 0.939 3 T HN 0.089 nan 8.240 nan 0.000 0.439 4 I N 3.557 124.163 120.570 0.061 0.000 2.498 4 I HA 0.540 4.704 4.170 -0.009 0.000 0.290 4 I C -0.427 175.767 176.117 0.129 0.000 1.032 4 I CA -0.967 60.344 61.300 0.019 0.000 1.073 4 I CB 1.871 39.695 38.000 -0.294 0.000 1.251 4 I HN 0.317 nan 8.210 nan 0.000 0.426 5 V N 4.680 124.660 119.914 0.110 0.000 2.604 5 V HA 0.915 5.030 4.120 -0.009 0.000 0.305 5 V C -0.074 176.111 176.094 0.153 0.000 1.043 5 V CA -0.434 61.953 62.300 0.144 0.000 0.888 5 V CB 1.954 33.844 31.823 0.113 0.000 0.995 5 V HN 0.950 nan 8.190 nan 0.000 0.429 6 A N 3.853 126.790 122.820 0.194 0.000 2.587 6 A HA 0.878 5.192 4.320 -0.009 0.000 0.293 6 A C -1.500 176.224 177.584 0.234 0.000 1.087 6 A CA -0.551 51.608 52.037 0.203 0.000 0.692 6 A CB 2.123 21.213 19.000 0.149 0.000 1.291 6 A HN 0.602 nan 8.150 nan 0.000 0.407 7 V N 2.252 122.340 119.914 0.290 0.000 2.347 7 V HA 0.382 4.496 4.120 -0.009 0.000 0.280 7 V C -0.046 176.139 176.094 0.152 0.000 1.021 7 V CA -0.308 62.133 62.300 0.236 0.000 0.847 7 V CB 1.068 33.076 31.823 0.308 0.000 0.990 7 V HN 0.959 nan 8.190 nan 0.000 0.444 8 E N 5.377 125.622 120.200 0.076 0.000 2.216 8 E HA 0.610 4.954 4.350 -0.009 0.000 0.279 8 E C -1.321 175.204 176.600 -0.125 0.000 0.997 8 E CA -0.893 55.508 56.400 0.002 0.000 0.817 8 E CB 1.769 31.489 29.700 0.033 0.000 1.096 8 E HN 0.380 nan 8.360 nan 0.000 0.393 9 L N 3.409 124.502 121.223 -0.215 0.000 2.297 9 L HA 0.242 4.576 4.340 -0.009 0.000 0.277 9 L C -0.773 176.019 176.870 -0.130 0.000 1.040 9 L CA -0.225 54.319 54.840 -0.495 0.000 0.867 9 L CB 0.997 42.598 42.059 -0.764 0.000 1.244 9 L HN 0.612 nan 8.230 nan 0.000 0.433 10 D N 0.778 121.141 120.400 -0.062 0.000 2.427 10 D HA 0.202 4.837 4.640 -0.009 0.000 0.226 10 D C 0.712 177.078 176.300 0.109 0.000 1.076 10 D CA 0.022 53.971 54.000 -0.085 0.000 0.849 10 D CB 1.496 41.979 40.800 -0.529 0.000 1.052 10 D HN 0.319 nan 8.370 nan 0.000 0.515 11 S N 2.820 118.672 115.700 0.253 0.000 2.428 11 S HA -0.067 4.398 4.470 -0.009 0.000 0.230 11 S C 0.272 174.948 174.600 0.127 0.000 1.014 11 S CA 0.362 58.668 58.200 0.176 0.000 0.957 11 S CB 0.023 63.327 63.200 0.174 0.000 0.784 11 S HN 0.603 nan 8.310 nan 0.000 0.499 12 Y N 2.575 122.901 120.300 0.043 0.000 2.350 12 Y HA 0.409 4.954 4.550 -0.009 0.000 0.338 12 Y C -2.932 173.019 175.900 0.085 0.000 0.961 12 Y CA -2.702 55.414 58.100 0.027 0.000 1.100 12 Y CB 1.684 40.159 38.460 0.024 0.000 1.179 12 Y HN -0.079 nan 8.280 nan 0.000 0.454 13 P HA 0.190 nan 4.420 nan 0.000 0.280 13 P C -1.440 175.721 177.300 -0.232 0.000 1.386 13 P CA -0.132 62.797 63.100 -0.286 0.000 0.899 13 P CB 0.219 31.715 31.700 -0.339 0.000 1.098 14 N N 1.536 120.267 118.700 0.051 0.000 2.868 14 N HA 0.061 4.796 4.740 -0.009 0.000 0.252 14 N C 1.405 176.920 175.510 0.009 0.000 1.130 14 N CA -0.148 52.973 53.050 0.118 0.000 1.026 14 N CB 0.113 38.709 38.487 0.181 0.000 1.335 14 N HN 0.339 nan 8.380 nan 0.000 0.516 15 T N -2.566 111.962 114.554 -0.043 0.000 3.007 15 T HA -0.152 4.193 4.350 -0.009 0.000 0.270 15 T C 1.424 176.096 174.700 -0.047 0.000 1.107 15 T CA 0.684 62.735 62.100 -0.081 0.000 1.118 15 T CB -0.017 68.798 68.868 -0.089 0.000 0.889 15 T HN 0.186 nan 8.240 nan 0.000 0.506 16 D N 2.485 122.879 120.400 -0.010 0.000 2.149 16 D HA -0.120 4.515 4.640 -0.009 0.000 0.194 16 D C 1.326 177.619 176.300 -0.012 0.000 1.001 16 D CA 1.301 55.302 54.000 0.001 0.000 0.849 16 D CB -0.272 40.550 40.800 0.036 0.000 0.939 16 D HN 0.803 nan 8.370 nan 0.000 0.449 17 I N -5.169 115.393 120.570 -0.013 0.000 3.654 17 I HA 0.539 4.703 4.170 -0.009 0.000 0.337 17 I C 0.962 177.047 176.117 -0.052 0.000 1.568 17 I CA -0.037 61.246 61.300 -0.028 0.000 1.115 17 I CB 0.686 38.677 38.000 -0.014 0.000 1.300 17 I HN 0.031 nan 8.210 nan 0.000 0.471 18 G N 0.363 109.122 108.800 -0.069 0.000 2.175 18 G HA2 -0.233 3.721 3.960 -0.009 0.000 0.244 18 G HA3 -0.233 3.721 3.960 -0.009 0.000 0.244 18 G C -0.200 174.608 174.900 -0.154 0.000 0.982 18 G CA 0.005 45.045 45.100 -0.100 0.000 0.641 18 G HN 0.493 nan 8.290 nan 0.000 0.527 19 D N 1.890 122.194 120.400 -0.161 0.000 2.372 19 D HA 0.431 5.065 4.640 -0.009 0.000 0.243 19 D C -1.349 174.693 176.300 -0.430 0.000 1.121 19 D CA -0.911 52.901 54.000 -0.314 0.000 0.898 19 D CB 1.108 41.821 40.800 -0.145 0.000 1.202 19 D HN 0.213 nan 8.370 nan 0.000 0.428 20 P HA 0.048 nan 4.420 nan 0.000 0.271 20 P C -0.058 176.759 177.300 -0.805 0.000 1.244 20 P CA -0.298 62.317 63.100 -0.808 0.000 0.793 20 P CB 0.507 31.483 31.700 -1.206 0.000 0.984 21 S N -0.282 114.954 115.700 -0.773 0.000 2.851 21 S HA 0.121 4.586 4.470 -0.009 0.000 0.227 21 S C -0.089 174.332 174.600 -0.297 0.000 0.958 21 S CA 0.129 58.082 58.200 -0.412 0.000 0.990 21 S CB -1.335 61.762 63.200 -0.173 0.000 0.790 21 S HN 0.449 nan 8.310 nan 0.000 0.509 22 Y N -2.484 117.813 120.300 -0.005 0.000 2.655 22 Y HA 0.662 5.207 4.550 -0.009 0.000 0.336 22 Y C -3.448 172.554 175.900 0.170 0.000 1.154 22 Y CA -3.807 54.306 58.100 0.021 0.000 1.055 22 Y CB -0.343 38.133 38.460 0.026 0.000 1.295 22 Y HN -0.251 nan 8.280 nan 0.000 0.465 23 P HA 0.179 nan 4.420 nan 0.000 0.269 23 P C -0.874 176.782 177.300 0.593 0.000 1.209 23 P CA 0.704 63.977 63.100 0.288 0.000 0.776 23 P CB 0.289 31.972 31.700 -0.028 0.000 0.876 24 H N 0.834 120.242 119.070 0.564 0.000 3.014 24 H HA 0.538 5.089 4.556 -0.009 0.000 0.337 24 H C -0.841 174.714 175.328 0.379 0.000 1.320 24 H CA -1.048 55.304 56.048 0.507 0.000 1.128 24 H CB 0.621 30.594 29.762 0.352 0.000 1.862 24 H HN 0.323 nan 8.280 nan 0.000 0.536 25 I N -0.814 119.900 120.570 0.240 0.000 2.863 25 I HA 0.920 5.085 4.170 -0.009 0.000 0.311 25 I C -0.234 175.972 176.117 0.149 0.000 1.026 25 I CA -0.954 60.345 61.300 -0.001 0.000 1.077 25 I CB 2.263 40.156 38.000 -0.178 0.000 1.262 25 I HN 0.788 nan 8.210 nan 0.000 0.461 26 G N 3.611 112.467 108.800 0.094 0.000 2.704 26 G HA2 0.652 4.607 3.960 -0.009 0.000 0.293 26 G HA3 0.652 4.607 3.960 -0.009 0.000 0.293 26 G C -1.674 173.281 174.900 0.093 0.000 1.421 26 G CA -0.754 44.425 45.100 0.130 0.000 0.870 26 G HN 0.634 nan 8.290 nan 0.000 0.492 27 I N 1.217 121.825 120.570 0.064 0.000 2.362 27 I HA 0.316 4.480 4.170 -0.009 0.000 0.289 27 I C -1.163 174.950 176.117 -0.007 0.000 0.994 27 I CA -0.705 60.638 61.300 0.072 0.000 1.158 27 I CB 2.062 40.126 38.000 0.106 0.000 1.315 27 I HN 0.201 nan 8.210 nan 0.000 0.451 28 D N 7.669 128.110 120.400 0.068 0.000 2.408 28 D HA 0.463 5.097 4.640 -0.009 0.000 0.243 28 D C -0.639 175.730 176.300 0.115 0.000 1.075 28 D CA -0.156 53.884 54.000 0.067 0.000 0.832 28 D CB 2.238 43.153 40.800 0.192 0.000 1.162 28 D HN 0.088 nan 8.370 nan 0.000 0.515 29 I N 2.585 123.179 120.570 0.041 0.000 2.466 29 I HA 0.171 4.336 4.170 -0.009 0.000 0.279 29 I C 0.731 176.901 176.117 0.088 0.000 1.033 29 I CA -0.782 60.576 61.300 0.097 0.000 1.123 29 I CB 0.742 38.795 38.000 0.089 0.000 1.237 29 I HN 0.449 nan 8.210 nan 0.000 0.460 30 K N 1.524 122.049 120.400 0.207 0.000 3.407 30 K HA -0.186 4.128 4.320 -0.009 0.000 0.312 30 K C 0.307 176.895 176.600 -0.020 0.000 1.302 30 K CA 0.993 57.413 56.287 0.222 0.000 0.931 30 K CB -0.992 31.576 32.500 0.115 0.000 1.257 30 K HN 0.609 nan 8.250 nan 0.000 0.454 31 S N -0.687 114.781 115.700 -0.386 0.000 2.547 31 S HA 0.464 4.929 4.470 -0.009 0.000 0.270 31 S C 0.082 173.958 174.600 -1.207 0.000 1.150 31 S CA -0.755 56.917 58.200 -0.879 0.000 0.850 31 S CB 1.731 64.699 63.200 -0.386 0.000 1.118 31 S HN 0.175 nan 8.310 nan 0.000 0.461 32 I N 2.785 122.574 120.570 -1.302 0.000 2.830 32 I HA 0.228 4.392 4.170 -0.009 0.000 0.263 32 I C 0.864 176.826 176.117 -0.258 0.000 1.230 32 I CA 0.936 61.889 61.300 -0.578 0.000 1.480 32 I CB -0.207 37.620 38.000 -0.288 0.000 1.095 32 I HN 0.542 nan 8.210 nan 0.000 0.455 33 R N 0.970 121.302 120.500 -0.279 0.000 2.248 33 R HA 0.264 4.598 4.340 -0.009 0.000 0.337 33 R C 0.295 176.506 176.300 -0.149 0.000 1.085 33 R CA -0.187 55.815 56.100 -0.163 0.000 0.934 33 R CB 0.318 30.528 30.300 -0.150 0.000 1.034 33 R HN 0.170 nan 8.270 nan 0.000 0.465 34 S N 2.823 118.464 115.700 -0.099 0.000 2.560 34 S HA 0.017 4.482 4.470 -0.009 0.000 0.284 34 S C 1.137 175.634 174.600 -0.171 0.000 1.327 34 S CA -0.396 57.745 58.200 -0.098 0.000 1.055 34 S CB 0.812 64.002 63.200 -0.016 0.000 0.868 34 S HN 0.445 nan 8.310 nan 0.000 0.506 35 K N 1.187 121.400 120.400 -0.311 0.000 2.288 35 K HA 0.039 4.353 4.320 -0.009 0.000 0.201 35 K C 0.423 176.817 176.600 -0.342 0.000 1.048 35 K CA 0.525 56.504 56.287 -0.513 0.000 0.956 35 K CB -0.249 31.430 32.500 -1.368 0.000 0.746 35 K HN 0.705 nan 8.250 nan 0.000 0.461 36 S N -0.388 115.186 115.700 -0.210 0.000 2.537 36 S HA 0.483 4.947 4.470 -0.009 0.000 0.270 36 S C -0.454 174.167 174.600 0.035 0.000 1.142 36 S CA -1.071 57.116 58.200 -0.021 0.000 0.870 36 S CB 2.309 65.570 63.200 0.103 0.000 1.112 36 S HN 0.172 nan 8.310 nan 0.000 0.466 37 T N -1.633 112.967 114.554 0.076 0.000 2.883 37 T HA 0.932 5.277 4.350 -0.009 0.000 0.296 37 T C -0.783 174.021 174.700 0.172 0.000 1.117 37 T CA -0.849 61.335 62.100 0.139 0.000 1.006 37 T CB 1.611 70.550 68.868 0.119 0.000 1.191 37 T HN 1.628 nan 8.240 nan 0.000 0.508 38 A N 1.154 124.114 122.820 0.233 0.000 2.449 38 A HA 0.796 5.111 4.320 -0.009 0.000 0.302 38 A C -0.172 177.610 177.584 0.330 0.000 1.048 38 A CA -1.045 51.128 52.037 0.227 0.000 0.708 38 A CB 1.536 20.629 19.000 0.156 0.000 1.274 38 A HN 1.071 nan 8.150 nan 0.000 0.410 39 R N 0.871 121.505 120.500 0.224 0.000 2.570 39 R HA 0.152 4.486 4.340 -0.009 0.000 0.277 39 R C -1.143 175.329 176.300 0.288 0.000 1.039 39 R CA 0.177 56.363 56.100 0.142 0.000 1.065 39 R CB 0.364 30.405 30.300 -0.433 0.000 0.964 39 R HN 0.711 nan 8.270 nan 0.000 0.428 40 W N 5.324 126.713 121.300 0.149 0.000 2.411 40 W HA 0.310 4.965 4.660 -0.009 0.000 0.317 40 W C -1.237 175.359 176.519 0.129 0.000 1.030 40 W CA -1.619 55.810 57.345 0.141 0.000 1.239 40 W CB 0.564 30.114 29.460 0.150 0.000 1.304 40 W HN 0.621 nan 8.180 nan 0.000 0.437 41 N N 6.774 125.573 118.700 0.165 0.000 3.124 41 N HA 0.097 4.832 4.740 -0.009 0.000 0.284 41 N C -0.210 175.165 175.510 -0.226 0.000 1.209 41 N CA -0.527 52.492 53.050 -0.051 0.000 1.149 41 N CB 0.088 38.597 38.487 0.037 0.000 1.434 41 N HN 0.186 nan 8.380 nan 0.000 0.529 42 M N 0.000 119.177 119.600 -0.705 0.000 2.249 42 M HA 0.095 4.569 4.480 -0.009 0.000 0.340 42 M C -0.215 175.809 176.300 -0.461 0.000 1.166 42 M CA 0.340 55.055 55.300 -0.975 0.000 1.115 42 M CB 0.137 31.880 32.600 -1.428 0.000 1.606 42 M HN 0.206 nan 8.290 nan 0.000 0.448 43 Q N 1.518 121.047 119.800 -0.453 0.000 2.320 43 Q HA 0.434 4.768 4.340 -0.009 0.000 0.268 43 Q C -0.583 175.274 176.000 -0.239 0.000 1.023 43 Q CA -0.639 54.884 55.803 -0.466 0.000 0.744 43 Q CB 1.585 29.829 28.738 -0.823 0.000 1.246 43 Q HN 0.922 nan 8.270 nan 0.000 0.462 44 T N -1.587 112.891 114.554 -0.126 0.000 2.898 44 T HA 0.408 4.752 4.350 -0.009 0.000 0.301 44 T C 1.229 175.915 174.700 -0.023 0.000 1.049 44 T CA 0.517 62.604 62.100 -0.021 0.000 1.095 44 T CB 1.110 69.973 68.868 -0.009 0.000 0.976 44 T HN 0.911 nan 8.240 nan 0.000 0.539 45 G N 1.221 110.039 108.800 0.031 0.000 2.184 45 G HA2 -0.240 3.715 3.960 -0.009 0.000 0.264 45 G HA3 -0.240 3.715 3.960 -0.009 0.000 0.264 45 G C -0.035 174.876 174.900 0.017 0.000 0.975 45 G CA 0.501 45.616 45.100 0.024 0.000 0.642 45 G HN 0.923 nan 8.290 nan 0.000 0.536 46 K N -0.029 120.379 120.400 0.013 0.000 2.324 46 K HA 0.598 4.913 4.320 -0.009 0.000 0.253 46 K C 0.062 176.727 176.600 0.108 0.000 0.932 46 K CA -0.971 55.331 56.287 0.025 0.000 0.799 46 K CB 2.920 35.379 32.500 -0.069 0.000 1.154 46 K HN 0.006 nan 8.250 nan 0.000 0.425 47 V N 2.417 122.369 119.914 0.063 0.000 2.521 47 V HA 0.159 4.274 4.120 -0.009 0.000 0.286 47 V C 0.775 176.768 176.094 -0.168 0.000 1.034 47 V CA 0.004 62.267 62.300 -0.061 0.000 1.045 47 V CB 0.830 32.630 31.823 -0.038 0.000 0.974 47 V HN 0.926 nan 8.190 nan 0.000 0.480 48 G N 3.466 111.776 108.800 -0.817 0.000 2.461 48 G HA2 0.649 4.604 3.960 -0.009 0.000 0.329 48 G HA3 0.649 4.604 3.960 -0.009 0.000 0.329 48 G C -0.598 173.714 174.900 -0.980 0.000 1.170 48 G CA -0.417 43.913 45.100 -1.284 0.000 0.935 48 G HN 0.606 nan 8.290 nan 0.000 0.492 49 T N -0.014 114.222 114.554 -0.530 0.000 2.881 49 T HA 0.646 4.990 4.350 -0.009 0.000 0.290 49 T C -0.231 174.202 174.700 -0.445 0.000 1.000 49 T CA -0.121 61.736 62.100 -0.405 0.000 0.978 49 T CB 1.652 70.311 68.868 -0.349 0.000 0.997 49 T HN 0.901 nan 8.240 nan 0.000 0.443 50 A N 3.014 125.412 122.820 -0.703 0.000 2.330 50 A HA 0.771 5.086 4.320 -0.009 0.000 0.327 50 A C -1.043 176.072 177.584 -0.782 0.000 1.155 50 A CA -0.636 50.929 52.037 -0.787 0.000 0.803 50 A CB 0.434 18.636 19.000 -1.331 0.000 1.208 50 A HN 0.985 nan 8.150 nan 0.000 0.477 51 H N 0.583 119.534 119.070 -0.199 0.000 2.529 51 H HA 0.653 5.204 4.556 -0.009 0.000 0.348 51 H C -0.975 174.314 175.328 -0.064 0.000 1.079 51 H CA -0.269 55.715 56.048 -0.107 0.000 1.198 51 H CB 1.765 31.482 29.762 -0.076 0.000 1.521 51 H HN 0.558 nan 8.280 nan 0.000 0.514 52 I N 2.459 123.078 120.570 0.082 0.000 2.545 52 I HA 0.422 4.586 4.170 -0.009 0.000 0.292 52 I C -0.644 175.538 176.117 0.109 0.000 1.040 52 I CA -0.486 60.877 61.300 0.106 0.000 1.068 52 I CB 1.789 39.848 38.000 0.099 0.000 1.251 52 I HN 0.659 nan 8.210 nan 0.000 0.424 53 S N 5.102 120.839 115.700 0.062 0.000 2.556 53 S HA 0.758 5.223 4.470 -0.009 0.000 0.271 53 S C -1.435 173.063 174.600 -0.170 0.000 1.135 53 S CA -0.752 57.392 58.200 -0.093 0.000 0.858 53 S CB 2.353 65.499 63.200 -0.089 0.000 1.114 53 S HN 0.616 nan 8.310 nan 0.000 0.468 54 Y N 1.733 121.642 120.300 -0.652 0.000 2.558 54 Y HA 0.627 5.172 4.550 -0.009 0.000 0.333 54 Y C -1.709 173.910 175.900 -0.467 0.000 1.125 54 Y CA -0.507 57.250 58.100 -0.572 0.000 1.039 54 Y CB 1.524 39.427 38.460 -0.929 0.000 1.331 54 Y HN 1.184 nan 8.280 nan 0.000 0.456 55 N N 0.272 118.368 118.700 -1.006 0.000 2.284 55 N HA 0.359 5.094 4.740 -0.009 0.000 0.289 55 N C -0.596 174.297 175.510 -1.028 0.000 1.179 55 N CA -0.241 52.340 53.050 -0.781 0.000 0.774 55 N CB 1.943 40.214 38.487 -0.360 0.000 1.548 55 N HN 0.460 nan 8.380 nan 0.000 0.473 56 S N -0.262 115.142 115.700 -0.493 0.000 2.561 56 S HA -0.017 4.447 4.470 -0.009 0.000 0.225 56 S C 1.179 175.641 174.600 -0.230 0.000 0.977 56 S CA 0.422 58.438 58.200 -0.306 0.000 0.926 56 S CB -0.398 62.801 63.200 -0.002 0.000 0.769 56 S HN 0.372 nan 8.310 nan 0.000 0.533 57 V N 1.931 121.721 119.914 -0.207 0.000 2.331 57 V HA 0.074 4.188 4.120 -0.009 0.000 0.242 57 V C 3.067 179.061 176.094 -0.166 0.000 1.034 57 V CA 1.481 63.702 62.300 -0.132 0.000 1.027 57 V CB -1.335 30.434 31.823 -0.091 0.000 0.667 57 V HN 0.601 nan 8.190 nan 0.000 0.457 58 A N -1.197 121.488 122.820 -0.225 0.000 1.930 58 A HA -0.153 4.162 4.320 -0.009 0.000 0.217 58 A C 1.433 178.885 177.584 -0.220 0.000 1.175 58 A CA 1.433 53.346 52.037 -0.206 0.000 0.627 58 A CB -0.362 18.508 19.000 -0.217 0.000 0.815 58 A HN 0.572 nan 8.150 nan 0.000 0.443 59 K N -1.834 118.354 120.400 -0.353 0.000 3.117 59 K HA -0.179 4.136 4.320 -0.009 0.000 0.269 59 K C -0.009 176.550 176.600 -0.069 0.000 1.098 59 K CA 0.963 57.120 56.287 -0.216 0.000 0.785 59 K CB -1.252 31.193 32.500 -0.092 0.000 1.242 59 K HN 0.636 nan 8.250 nan 0.000 0.491 60 R N 1.508 121.920 120.500 -0.147 0.000 2.320 60 R HA 0.289 4.623 4.340 -0.009 0.000 0.319 60 R C -0.982 175.394 176.300 0.126 0.000 0.969 60 R CA -0.779 55.313 56.100 -0.013 0.000 0.857 60 R CB 0.746 31.008 30.300 -0.062 0.000 1.160 60 R HN 0.127 nan 8.270 nan 0.000 0.491 61 L N 4.818 126.211 121.223 0.284 0.000 2.281 61 L HA 0.431 4.765 4.340 -0.009 0.000 0.285 61 L C -0.637 176.361 176.870 0.213 0.000 1.074 61 L CA 0.488 55.523 54.840 0.325 0.000 0.817 61 L CB 1.348 43.619 42.059 0.354 0.000 1.168 61 L HN 0.789 nan 8.230 nan 0.000 0.434 62 T N 2.526 117.172 114.554 0.154 0.000 2.916 62 T HA 0.962 5.307 4.350 -0.009 0.000 0.292 62 T C -0.579 174.190 174.700 0.114 0.000 1.055 62 T CA -0.379 61.790 62.100 0.114 0.000 1.009 62 T CB 1.807 70.710 68.868 0.059 0.000 1.118 62 T HN 0.957 nan 8.240 nan 0.000 0.497 63 A N 1.211 124.085 122.820 0.090 0.000 2.486 63 A HA 0.813 5.127 4.320 -0.009 0.000 0.300 63 A C -0.843 176.755 177.584 0.024 0.000 1.048 63 A CA -0.865 51.208 52.037 0.060 0.000 0.696 63 A CB 1.656 20.691 19.000 0.059 0.000 1.278 63 A HN 1.567 nan 8.150 nan 0.000 0.405 64 V N -0.368 119.547 119.914 0.002 0.000 2.789 64 V HA 0.857 4.971 4.120 -0.009 0.000 0.311 64 V C -0.579 175.463 176.094 -0.087 0.000 1.073 64 V CA -0.855 61.441 62.300 -0.006 0.000 0.921 64 V CB 1.415 33.272 31.823 0.056 0.000 1.009 64 V HN 0.759 nan 8.190 nan 0.000 0.426 65 V N 2.722 122.570 119.914 -0.111 0.000 2.588 65 V HA 0.869 4.984 4.120 -0.009 0.000 0.304 65 V C -0.045 175.987 176.094 -0.104 0.000 1.042 65 V CA -0.019 62.169 62.300 -0.187 0.000 0.877 65 V CB 2.048 33.667 31.823 -0.340 0.000 0.996 65 V HN 1.256 nan 8.190 nan 0.000 0.425 66 S N 3.578 119.165 115.700 -0.188 0.000 2.588 66 S HA 0.853 5.317 4.470 -0.009 0.000 0.275 66 S C -1.589 172.813 174.600 -0.329 0.000 1.130 66 S CA -0.848 57.286 58.200 -0.110 0.000 0.855 66 S CB 1.784 64.980 63.200 -0.007 0.000 1.116 66 S HN 0.429 nan 8.310 nan 0.000 0.472 67 Y N 0.884 121.227 120.300 0.072 0.000 2.485 67 Y HA 0.584 5.129 4.550 -0.009 0.000 0.345 67 Y C 0.741 176.655 175.900 0.024 0.000 0.998 67 Y CA -0.861 57.253 58.100 0.023 0.000 1.059 67 Y CB 1.831 40.314 38.460 0.038 0.000 1.234 67 Y HN 0.888 nan 8.280 nan 0.000 0.461 68 S N 0.591 116.381 115.700 0.150 0.000 2.575 68 S HA 0.361 4.826 4.470 -0.009 0.000 0.295 68 S C 1.043 175.706 174.600 0.104 0.000 1.267 68 S CA 0.388 58.646 58.200 0.097 0.000 1.074 68 S CB 0.168 63.407 63.200 0.065 0.000 0.829 68 S HN 1.539 nan 8.310 nan 0.000 0.497 69 G N 1.946 110.796 108.800 0.082 0.000 2.184 69 G HA2 -0.128 3.826 3.960 -0.009 0.000 0.206 69 G HA3 -0.128 3.826 3.960 -0.009 0.000 0.206 69 G C 0.009 174.949 174.900 0.066 0.000 0.995 69 G CA -0.063 45.072 45.100 0.057 0.000 0.651 69 G HN 1.055 nan 8.290 nan 0.000 0.511 70 S N -0.404 115.358 115.700 0.102 0.000 2.599 70 S HA 0.757 5.221 4.470 -0.009 0.000 0.294 70 S C 0.190 174.860 174.600 0.117 0.000 1.094 70 S CA -0.248 58.020 58.200 0.112 0.000 0.931 70 S CB 1.885 65.180 63.200 0.158 0.000 1.093 70 S HN 0.503 nan 8.310 nan 0.000 0.488 71 S N 2.494 118.255 115.700 0.102 0.000 2.560 71 S HA 0.257 4.721 4.470 -0.009 0.000 0.284 71 S C 0.647 175.325 174.600 0.130 0.000 1.327 71 S CA -0.476 57.781 58.200 0.095 0.000 1.055 71 S CB 0.242 63.487 63.200 0.075 0.000 0.868 71 S HN 0.776 nan 8.310 nan 0.000 0.506 72 S N 2.794 118.557 115.700 0.104 0.000 2.632 72 S HA 0.529 4.994 4.470 -0.009 0.000 0.267 72 S C -0.139 174.530 174.600 0.115 0.000 1.276 72 S CA -0.713 57.552 58.200 0.107 0.000 0.998 72 S CB 0.809 64.051 63.200 0.071 0.000 0.953 72 S HN 0.555 nan 8.310 nan 0.000 0.547 73 T N 1.975 116.599 114.554 0.117 0.000 2.829 73 T HA 0.683 5.027 4.350 -0.009 0.000 0.280 73 T C -0.233 174.502 174.700 0.059 0.000 0.999 73 T CA -0.649 61.521 62.100 0.116 0.000 0.983 73 T CB 1.423 70.392 68.868 0.169 0.000 0.968 73 T HN 0.919 nan 8.240 nan 0.000 0.446 74 T N -0.577 114.015 114.554 0.063 0.000 2.887 74 T HA 0.826 5.171 4.350 -0.009 0.000 0.288 74 T C -0.788 173.951 174.700 0.066 0.000 1.021 74 T CA -0.888 61.242 62.100 0.050 0.000 1.000 74 T CB 1.808 70.705 68.868 0.048 0.000 1.034 74 T HN 0.515 nan 8.240 nan 0.000 0.467 75 V N 0.827 120.783 119.914 0.069 0.000 3.012 75 V HA 0.825 4.939 4.120 -0.009 0.000 0.307 75 V C -1.290 174.871 176.094 0.111 0.000 1.166 75 V CA -0.299 62.059 62.300 0.095 0.000 0.974 75 V CB 2.432 34.317 31.823 0.103 0.000 1.040 75 V HN 1.243 nan 8.190 nan 0.000 0.428 76 S N 3.638 119.420 115.700 0.136 0.000 2.618 76 S HA 0.830 5.294 4.470 -0.009 0.000 0.277 76 S C -2.065 172.685 174.600 0.249 0.000 1.138 76 S CA -0.455 57.839 58.200 0.157 0.000 0.844 76 S CB 1.964 65.221 63.200 0.095 0.000 1.127 76 S HN 0.931 nan 8.310 nan 0.000 0.474 77 Y N 1.053 121.401 120.300 0.081 0.000 2.442 77 Y HA 0.362 4.907 4.550 -0.009 0.000 0.330 77 Y C -1.894 174.057 175.900 0.085 0.000 1.100 77 Y CA -0.920 57.226 58.100 0.077 0.000 1.034 77 Y CB 1.195 39.707 38.460 0.087 0.000 1.285 77 Y HN 0.551 nan 8.280 nan 0.000 0.440 78 D N 4.563 124.619 120.400 -0.574 0.000 2.317 78 D HA 0.455 5.090 4.640 -0.009 0.000 0.252 78 D C -1.061 174.974 176.300 -0.441 0.000 1.174 78 D CA 0.495 54.273 54.000 -0.370 0.000 0.866 78 D CB 1.752 42.374 40.800 -0.297 0.000 1.127 78 D HN 0.383 nan 8.370 nan 0.000 0.467 79 V N 2.374 122.242 119.914 -0.077 0.000 2.924 79 V HA 0.168 4.283 4.120 -0.009 0.000 0.300 79 V C -1.687 174.483 176.094 0.127 0.000 1.227 79 V CA -0.896 61.423 62.300 0.032 0.000 0.954 79 V CB 2.495 34.427 31.823 0.181 0.000 1.055 79 V HN 0.358 nan 8.190 nan 0.000 0.429 80 D N 5.927 126.357 120.400 0.050 0.000 2.422 80 D HA 0.190 4.824 4.640 -0.009 0.000 0.227 80 D C 0.873 177.166 176.300 -0.012 0.000 1.190 80 D CA -0.271 53.744 54.000 0.025 0.000 0.905 80 D CB 1.391 42.150 40.800 -0.068 0.000 1.034 80 D HN 0.411 nan 8.370 nan 0.000 0.507 81 L N 3.276 124.491 121.223 -0.013 0.000 2.201 81 L HA -0.084 4.250 4.340 -0.009 0.000 0.212 81 L C 2.398 179.205 176.870 -0.105 0.000 1.105 81 L CA 1.137 55.908 54.840 -0.115 0.000 0.775 81 L CB -1.365 40.481 42.059 -0.355 0.000 0.913 81 L HN 0.444 nan 8.230 nan 0.000 0.440 82 T N -0.622 113.806 114.554 -0.209 0.000 2.962 82 T HA -0.110 4.234 4.350 -0.009 0.000 0.270 82 T C 1.420 176.006 174.700 -0.189 0.000 1.088 82 T CA 1.048 62.968 62.100 -0.300 0.000 1.127 82 T CB -0.127 68.173 68.868 -0.946 0.000 0.883 82 T HN 0.282 nan 8.240 nan 0.000 0.493 83 N N 0.121 118.734 118.700 -0.145 0.000 2.336 83 N HA 0.154 4.889 4.740 -0.009 0.000 0.189 83 N C 1.225 176.729 175.510 -0.009 0.000 1.113 83 N CA 0.194 53.207 53.050 -0.062 0.000 0.858 83 N CB 0.502 38.956 38.487 -0.054 0.000 0.970 83 N HN 0.294 nan 8.380 nan 0.000 0.471 84 V N -0.414 119.498 119.914 -0.003 0.000 2.806 84 V HA 0.249 4.363 4.120 -0.009 0.000 0.239 84 V C 0.832 176.951 176.094 0.042 0.000 1.113 84 V CA 0.397 62.716 62.300 0.032 0.000 1.137 84 V CB 0.254 32.104 31.823 0.045 0.000 0.865 84 V HN 0.024 nan 8.190 nan 0.000 0.482 85 L N 1.874 123.119 121.223 0.036 0.000 2.375 85 L HA 0.429 4.764 4.340 -0.009 0.000 0.268 85 L C -2.141 174.779 176.870 0.084 0.000 1.058 85 L CA -1.774 53.101 54.840 0.058 0.000 0.803 85 L CB 1.088 43.177 42.059 0.050 0.000 1.212 85 L HN 0.115 nan 8.230 nan 0.000 0.451 86 P HA 0.063 nan 4.420 nan 0.000 0.274 86 P C -0.161 177.248 177.300 0.182 0.000 1.260 86 P CA -0.282 62.907 63.100 0.148 0.000 0.793 86 P CB 0.711 32.507 31.700 0.159 0.000 1.048 87 E N -0.656 119.676 120.200 0.219 0.000 2.153 87 E HA -0.085 4.260 4.350 -0.009 0.000 0.194 87 E C -0.055 176.594 176.600 0.082 0.000 0.988 87 E CA 1.242 57.755 56.400 0.188 0.000 0.811 87 E CB -0.336 29.491 29.700 0.211 0.000 0.746 87 E HN 0.507 nan 8.360 nan 0.000 0.466 88 W N 0.120 121.546 121.300 0.210 0.000 2.587 88 W HA 0.425 5.080 4.660 -0.009 0.000 0.324 88 W C -0.203 176.369 176.519 0.089 0.000 1.040 88 W CA -0.840 56.591 57.345 0.144 0.000 1.222 88 W CB 1.373 30.857 29.460 0.040 0.000 1.381 88 W HN -0.297 nan 8.180 nan 0.000 0.483 89 V N 0.370 120.470 119.914 0.311 0.000 3.158 89 V HA 0.699 4.814 4.120 -0.009 0.000 0.311 89 V C -0.543 175.612 176.094 0.101 0.000 1.181 89 V CA -1.774 60.613 62.300 0.145 0.000 1.054 89 V CB 2.068 33.926 31.823 0.058 0.000 1.085 89 V HN 0.575 nan 8.190 nan 0.000 0.446 90 R N 0.094 120.581 120.500 -0.022 0.000 2.832 90 R HA 0.872 5.207 4.340 -0.009 0.000 0.271 90 R C -1.070 175.059 176.300 -0.285 0.000 0.996 90 R CA -0.610 55.434 56.100 -0.093 0.000 0.977 90 R CB 2.268 32.503 30.300 -0.109 0.000 1.168 90 R HN 0.962 nan 8.270 nan 0.000 0.482 91 V N -1.546 118.178 119.914 -0.317 0.000 2.815 91 V HA 1.009 5.123 4.120 -0.009 0.000 0.314 91 V C -0.071 175.771 176.094 -0.422 0.000 1.064 91 V CA -0.510 61.461 62.300 -0.549 0.000 0.952 91 V CB 1.739 33.215 31.823 -0.578 0.000 1.020 91 V HN 0.915 nan 8.190 nan 0.000 0.439 92 G N 1.792 110.062 108.800 -0.882 0.000 2.608 92 G HA2 0.637 4.591 3.960 -0.009 0.000 0.291 92 G HA3 0.637 4.591 3.960 -0.009 0.000 0.291 92 G C -1.911 172.569 174.900 -0.700 0.000 1.425 92 G CA -1.016 43.674 45.100 -0.684 0.000 0.787 92 G HN 0.886 nan 8.290 nan 0.000 0.484 93 L N 0.918 121.879 121.223 -0.435 0.000 2.346 93 L HA 0.759 5.094 4.340 -0.009 0.000 0.274 93 L C 0.402 177.268 176.870 -0.006 0.000 1.007 93 L CA -0.897 53.734 54.840 -0.348 0.000 0.818 93 L CB 2.225 43.824 42.059 -0.765 0.000 1.284 93 L HN 0.759 nan 8.230 nan 0.000 0.424 94 S N 1.328 117.000 115.700 -0.048 0.000 2.634 94 S HA 0.988 5.453 4.470 -0.009 0.000 0.296 94 S C -0.800 173.697 174.600 -0.173 0.000 1.104 94 S CA -0.565 57.542 58.200 -0.154 0.000 0.920 94 S CB 2.608 65.562 63.200 -0.410 0.000 1.111 94 S HN 0.897 nan 8.310 nan 0.000 0.493 95 A N 0.822 123.552 122.820 -0.149 0.000 2.605 95 A HA 0.881 5.196 4.320 -0.009 0.000 0.294 95 A C -0.464 177.071 177.584 -0.082 0.000 1.062 95 A CA -0.500 51.474 52.037 -0.104 0.000 0.682 95 A CB 1.149 20.098 19.000 -0.086 0.000 1.278 95 A HN 1.733 nan 8.150 nan 0.000 0.410 96 T N -1.217 113.309 114.554 -0.047 0.000 2.864 96 T HA 0.879 5.224 4.350 -0.009 0.000 0.299 96 T C -0.179 174.515 174.700 -0.010 0.000 1.166 96 T CA -0.062 62.015 62.100 -0.038 0.000 1.007 96 T CB 1.499 70.344 68.868 -0.038 0.000 1.219 96 T HN 1.803 nan 8.240 nan 0.000 0.506 97 T N -1.910 112.635 114.554 -0.015 0.000 2.907 97 T HA 0.901 5.246 4.350 -0.009 0.000 0.290 97 T C 0.420 175.103 174.700 -0.028 0.000 1.066 97 T CA -0.195 61.902 62.100 -0.005 0.000 1.012 97 T CB 1.707 70.575 68.868 0.000 0.000 1.184 97 T HN 1.132 nan 8.240 nan 0.000 0.522 98 G N -0.200 108.574 108.800 -0.043 0.000 3.382 98 G HA2 0.438 4.392 3.960 -0.009 0.000 0.183 98 G HA3 0.438 4.392 3.960 -0.009 0.000 0.183 98 G C 0.478 175.305 174.900 -0.121 0.000 1.246 98 G CA -0.038 45.016 45.100 -0.077 0.000 0.828 98 G HN 0.799 nan 8.290 nan 0.000 0.728 99 L N -0.493 120.612 121.223 -0.196 0.000 2.131 99 L HA 0.326 4.661 4.340 -0.009 0.000 0.210 99 L C 0.337 176.924 176.870 -0.472 0.000 1.092 99 L CA 0.912 55.543 54.840 -0.348 0.000 0.759 99 L CB -0.685 41.102 42.059 -0.452 0.000 0.903 99 L HN 0.330 nan 8.230 nan 0.000 0.435 100 Y N 0.121 120.311 120.300 -0.183 0.000 2.602 100 Y HA 0.566 5.111 4.550 -0.009 0.000 0.330 100 Y C 0.250 176.093 175.900 -0.094 0.000 1.114 100 Y CA -0.943 57.074 58.100 -0.139 0.000 1.182 100 Y CB 1.047 39.385 38.460 -0.202 0.000 1.305 100 Y HN -0.021 nan 8.280 nan 0.000 0.502 101 K N 0.041 120.531 120.400 0.151 0.000 2.499 101 K HA 0.762 5.077 4.320 -0.009 0.000 0.277 101 K C -1.801 174.851 176.600 0.086 0.000 1.025 101 K CA -1.011 55.322 56.287 0.077 0.000 0.900 101 K CB 3.327 35.852 32.500 0.041 0.000 1.494 101 K HN 0.776 nan 8.250 nan 0.000 0.442 102 E N -0.324 119.919 120.200 0.072 0.000 2.409 102 E HA 0.172 4.517 4.350 -0.009 0.000 0.280 102 E C -1.287 175.358 176.600 0.075 0.000 1.079 102 E CA -1.008 55.441 56.400 0.083 0.000 0.840 102 E CB 1.251 31.014 29.700 0.106 0.000 1.309 102 E HN 0.730 nan 8.360 nan 0.000 0.447 103 T N -0.139 114.467 114.554 0.087 0.000 2.904 103 T HA 0.385 4.730 4.350 -0.009 0.000 0.290 103 T C 0.012 174.778 174.700 0.110 0.000 1.018 103 T CA -0.751 61.398 62.100 0.082 0.000 1.075 103 T CB 0.447 69.368 68.868 0.087 0.000 0.986 103 T HN 0.441 nan 8.240 nan 0.000 0.523 104 N N 1.871 120.620 118.700 0.082 0.000 2.844 104 N HA 0.227 4.962 4.740 -0.009 0.000 0.268 104 N C -1.054 174.501 175.510 0.075 0.000 1.574 104 N CA -0.333 52.770 53.050 0.090 0.000 0.838 104 N CB 1.434 39.934 38.487 0.023 0.000 1.177 104 N HN 0.634 nan 8.380 nan 0.000 0.495 105 T N 1.723 116.363 114.554 0.144 0.000 2.767 105 T HA 0.432 4.776 4.350 -0.009 0.000 0.288 105 T C 0.465 175.270 174.700 0.175 0.000 0.963 105 T CA -0.297 61.871 62.100 0.114 0.000 1.019 105 T CB 1.338 70.285 68.868 0.131 0.000 0.923 105 T HN 0.088 nan 8.240 nan 0.000 0.468 106 I N 4.606 125.234 120.570 0.098 0.000 2.354 106 I HA 0.248 4.413 4.170 -0.009 0.000 0.292 106 I C 0.439 176.754 176.117 0.331 0.000 0.989 106 I CA -0.656 60.769 61.300 0.207 0.000 1.188 106 I CB 1.483 39.489 38.000 0.010 0.000 1.342 106 I HN 0.536 nan 8.210 nan 0.000 0.457 107 L N 4.496 125.970 121.223 0.418 0.000 2.354 107 L HA 0.120 4.455 4.340 -0.009 0.000 0.212 107 L C 0.843 178.037 176.870 0.540 0.000 1.091 107 L CA 0.719 55.815 54.840 0.426 0.000 0.828 107 L CB -0.272 41.946 42.059 0.266 0.000 0.973 107 L HN 0.776 nan 8.230 nan 0.000 0.461 108 S N -2.944 113.113 115.700 0.595 0.000 2.588 108 S HA 0.604 5.068 4.470 -0.009 0.000 0.269 108 S C -2.017 173.051 174.600 0.780 0.000 1.157 108 S CA -0.766 57.754 58.200 0.535 0.000 0.824 108 S CB 2.029 65.422 63.200 0.322 0.000 1.126 108 S HN 0.093 nan 8.310 nan 0.000 0.464 109 W N 1.917 123.522 121.300 0.508 0.000 3.800 109 W HA 0.669 5.325 4.660 -0.008 0.000 0.299 109 W C -1.490 175.242 176.519 0.355 0.000 1.231 109 W CA -0.299 57.391 57.345 0.575 0.000 1.232 109 W CB 1.298 31.264 29.460 0.844 0.000 1.291 109 W HN 1.315 nan 8.180 nan 0.000 0.514 110 S N 4.240 120.117 115.700 0.294 0.000 2.599 110 S HA 0.913 5.378 4.470 -0.009 0.000 0.287 110 S C -1.561 172.823 174.600 -0.361 0.000 1.105 110 S CA -0.674 57.385 58.200 -0.234 0.000 0.899 110 S CB 2.934 66.100 63.200 -0.055 0.000 1.100 110 S HN 0.808 nan 8.310 nan 0.000 0.482 111 F N 0.085 119.409 119.950 -1.043 0.000 2.650 111 F HA 0.675 5.198 4.527 -0.008 0.000 0.310 111 F C -1.497 173.929 175.800 -0.623 0.000 1.112 111 F CA 0.030 57.500 58.000 -0.883 0.000 0.986 111 F CB 1.943 39.978 39.000 -1.608 0.000 1.285 111 F HN 0.778 nan 8.300 nan 0.000 0.440 112 T N 3.355 117.213 114.554 -1.159 0.000 2.952 112 T HA 0.627 4.971 4.350 -0.009 0.000 0.305 112 T C -1.309 172.862 174.700 -0.881 0.000 1.064 112 T CA -0.745 60.956 62.100 -0.666 0.000 1.008 112 T CB 1.618 70.304 68.868 -0.303 0.000 1.078 112 T HN 0.733 nan 8.240 nan 0.000 0.459 113 S N 2.575 118.005 115.700 -0.451 0.000 2.599 113 S HA 0.926 5.391 4.470 -0.009 0.000 0.294 113 S C -1.478 173.117 174.600 -0.009 0.000 1.094 113 S CA -1.047 57.070 58.200 -0.138 0.000 0.931 113 S CB 2.058 65.372 63.200 0.189 0.000 1.093 113 S HN 0.384 nan 8.310 nan 0.000 0.488 114 K N 0.969 121.392 120.400 0.039 0.000 2.502 114 K HA 0.525 4.839 4.320 -0.009 0.000 0.257 114 K C -1.785 174.840 176.600 0.041 0.000 0.938 114 K CA -0.507 55.793 56.287 0.022 0.000 0.819 114 K CB 2.192 34.683 32.500 -0.015 0.000 1.333 114 K HN 0.783 nan 8.250 nan 0.000 0.434 115 L N 2.476 123.698 121.223 -0.002 0.000 2.446 115 L HA 0.401 4.735 4.340 -0.009 0.000 0.268 115 L C -1.283 175.527 176.870 -0.100 0.000 0.975 115 L CA -0.798 54.004 54.840 -0.065 0.000 0.848 115 L CB 1.592 43.559 42.059 -0.153 0.000 1.225 115 L HN 0.477 nan 8.230 nan 0.000 0.410 116 K N 2.695 123.031 120.400 -0.106 0.000 2.274 116 K HA 0.540 4.854 4.320 -0.009 0.000 0.262 116 K C -0.746 175.748 176.600 -0.177 0.000 0.961 116 K CA -0.107 56.116 56.287 -0.108 0.000 0.833 116 K CB 1.849 34.309 32.500 -0.067 0.000 1.102 116 K HN 0.461 nan 8.250 nan 0.000 0.436 117 T N 2.599 117.054 114.554 -0.166 0.000 2.945 117 T HA 0.159 4.504 4.350 -0.009 0.000 0.286 117 T C 0.956 175.580 174.700 -0.126 0.000 1.025 117 T CA -0.623 61.359 62.100 -0.197 0.000 1.039 117 T CB 0.911 69.677 68.868 -0.169 0.000 1.068 117 T HN 0.782 nan 8.240 nan 0.000 0.497 118 N N 0.781 119.410 118.700 -0.117 0.000 2.270 118 N HA -0.099 4.635 4.740 -0.009 0.000 0.181 118 N C 1.739 177.217 175.510 -0.054 0.000 1.016 118 N CA 1.580 54.584 53.050 -0.075 0.000 0.870 118 N CB -0.289 38.160 38.487 -0.063 0.000 0.979 118 N HN 0.435 nan 8.380 nan 0.000 0.431 119 S N -0.347 115.322 115.700 -0.052 0.000 2.478 119 S HA 0.204 4.669 4.470 -0.009 0.000 0.222 119 S C 0.770 175.352 174.600 -0.031 0.000 1.008 119 S CA -0.336 57.843 58.200 -0.035 0.000 0.928 119 S CB -0.223 62.959 63.200 -0.030 0.000 0.781 119 S HN 0.160 nan 8.310 nan 0.000 0.518 120 I N 2.450 122.998 120.570 -0.037 0.000 2.499 120 I HA 0.582 4.746 4.170 -0.009 0.000 0.296 120 I C 1.025 177.124 176.117 -0.029 0.000 0.992 120 I CA -0.835 60.449 61.300 -0.027 0.000 1.297 120 I CB 0.583 38.569 38.000 -0.022 0.000 1.410 120 I HN 0.240 nan 8.210 nan 0.000 0.507 121 A N 4.274 127.081 122.820 -0.021 0.000 2.251 121 A HA 0.133 4.448 4.320 -0.009 0.000 0.278 121 A C 0.304 177.877 177.584 -0.018 0.000 1.206 121 A CA -0.306 51.719 52.037 -0.021 0.000 0.822 121 A CB -0.028 18.962 19.000 -0.017 0.000 1.187 121 A HN 0.811 nan 8.150 nan 0.000 0.504 122 D N -0.891 119.499 120.400 -0.018 0.000 2.528 122 D HA -0.058 4.577 4.640 -0.009 0.000 0.092 122 D C 0.707 176.994 176.300 -0.021 0.000 0.905 122 D CA 1.692 55.680 54.000 -0.019 0.000 0.396 122 D CB 0.140 40.930 40.800 -0.016 0.000 0.843 122 D HN 0.871 nan 8.370 nan 0.000 0.326 123 A N 3.478 126.282 122.820 -0.026 0.000 2.563 123 A HA -0.080 4.235 4.320 -0.009 0.000 0.256 123 A C 0.618 178.199 177.584 -0.006 0.000 1.056 123 A CA 0.001 52.022 52.037 -0.026 0.000 0.775 123 A CB -0.073 18.909 19.000 -0.029 0.000 0.973 123 A HN 0.482 nan 8.150 nan 0.000 0.516 124 N N 0.475 119.178 118.700 0.004 0.000 2.329 124 N HA 0.396 5.131 4.740 -0.009 0.000 0.237 124 N C 0.073 175.611 175.510 0.047 0.000 1.258 124 N CA 1.392 54.467 53.050 0.043 0.000 0.866 124 N CB 0.496 39.021 38.487 0.064 0.000 1.102 124 N HN 0.963 nan 8.380 nan 0.000 0.440 125 A N 0.513 123.377 122.820 0.074 0.000 2.587 125 A HA 0.731 5.046 4.320 -0.009 0.000 0.293 125 A C -1.743 175.912 177.584 0.118 0.000 1.087 125 A CA -0.569 51.509 52.037 0.069 0.000 0.692 125 A CB 1.262 20.278 19.000 0.028 0.000 1.291 125 A HN 0.516 nan 8.150 nan 0.000 0.407 126 L N 0.970 122.269 121.223 0.127 0.000 2.464 126 L HA 0.813 5.147 4.340 -0.009 0.000 0.266 126 L C -1.169 175.766 176.870 0.107 0.000 0.965 126 L CA -0.073 54.875 54.840 0.179 0.000 0.833 126 L CB 2.043 44.283 42.059 0.301 0.000 1.296 126 L HN 1.007 nan 8.230 nan 0.000 0.405 127 H N 4.028 123.069 119.070 -0.048 0.000 2.717 127 H HA 0.781 5.332 4.556 -0.007 0.000 0.366 127 H C -1.780 173.417 175.328 -0.219 0.000 1.132 127 H CA -0.631 55.288 56.048 -0.215 0.000 1.180 127 H CB 1.511 31.156 29.762 -0.195 0.000 1.678 127 H HN 0.532 nan 8.280 nan 0.000 0.537 128 F N 1.305 120.590 119.950 -1.109 0.000 2.601 128 F HA 0.731 5.252 4.527 -0.009 0.000 0.309 128 F C -1.247 173.717 175.800 -1.393 0.000 1.089 128 F CA -1.031 56.217 58.000 -1.254 0.000 0.940 128 F CB 1.734 39.901 39.000 -1.389 0.000 1.273 128 F HN 0.503 nan 8.300 nan 0.000 0.450 129 S N 1.884 117.025 115.700 -0.931 0.000 2.575 129 S HA 0.792 5.257 4.470 -0.009 0.000 0.278 129 S C -1.950 172.257 174.600 -0.655 0.000 1.139 129 S CA -0.435 57.382 58.200 -0.638 0.000 0.954 129 S CB 0.597 63.640 63.200 -0.261 0.000 1.054 129 S HN 0.494 nan 8.310 nan 0.000 0.483 130 F N 3.643 123.581 119.950 -0.020 0.000 2.477 130 F HA 0.385 4.908 4.527 -0.007 0.000 0.335 130 F C 0.987 176.685 175.800 -0.170 0.000 1.130 130 F CA -1.149 56.725 58.000 -0.211 0.000 0.948 130 F CB 1.345 39.987 39.000 -0.595 0.000 1.154 130 F HN 0.722 nan 8.300 nan 0.000 0.439 131 N N 1.136 119.850 118.700 0.024 0.000 2.299 131 N HA 0.089 4.824 4.740 -0.009 0.000 0.187 131 N C -0.229 175.289 175.510 0.014 0.000 1.099 131 N CA -0.061 53.019 53.050 0.050 0.000 0.867 131 N CB 0.493 39.014 38.487 0.056 0.000 0.974 131 N HN 0.699 nan 8.380 nan 0.000 0.477 132 Q N -1.135 118.596 119.800 -0.115 0.000 2.630 132 Q HA 0.327 4.661 4.340 -0.009 0.000 0.295 132 Q C -1.744 174.049 176.000 -0.345 0.000 0.944 132 Q CA -0.951 54.802 55.803 -0.084 0.000 0.766 132 Q CB 0.776 29.541 28.738 0.046 0.000 1.471 132 Q HN 0.031 nan 8.270 nan 0.000 0.416 133 F N 0.284 120.287 119.950 0.089 0.000 2.520 133 F HA 0.462 4.983 4.527 -0.008 0.000 0.322 133 F C 0.553 176.353 175.800 0.001 0.000 1.103 133 F CA -0.531 57.470 58.000 0.002 0.000 0.926 133 F CB 2.543 41.525 39.000 -0.030 0.000 1.154 133 F HN 0.512 nan 8.300 nan 0.000 0.453 134 T N 1.166 115.799 114.554 0.131 0.000 2.667 134 T HA 0.006 4.351 4.350 -0.009 0.000 0.305 134 T C 1.124 175.872 174.700 0.081 0.000 1.022 134 T CA -0.343 61.807 62.100 0.083 0.000 0.995 134 T CB 0.555 69.448 68.868 0.041 0.000 1.026 134 T HN 0.510 nan 8.240 nan 0.000 0.527 135 Q N 0.618 120.444 119.800 0.045 0.000 2.389 135 Q HA 0.088 4.422 4.340 -0.009 0.000 0.204 135 Q C 0.613 176.619 176.000 0.010 0.000 0.944 135 Q CA 0.767 56.586 55.803 0.027 0.000 0.908 135 Q CB -0.042 28.709 28.738 0.022 0.000 1.002 135 Q HN 0.576 nan 8.270 nan 0.000 0.493 136 N N 0.932 119.638 118.700 0.010 0.000 2.675 136 N HA 0.156 4.890 4.740 -0.009 0.000 0.254 136 N C -2.737 172.761 175.510 -0.020 0.000 1.224 136 N CA -1.284 51.762 53.050 -0.008 0.000 0.777 136 N CB 1.531 40.009 38.487 -0.015 0.000 1.256 136 N HN -0.193 nan 8.380 nan 0.000 0.531 137 P HA 0.164 nan 4.420 nan 0.000 0.266 137 P C -0.099 177.152 177.300 -0.082 0.000 1.586 137 P CA -0.175 62.901 63.100 -0.040 0.000 1.088 137 P CB 0.818 32.506 31.700 -0.019 0.000 1.584 138 K N 1.531 121.859 120.400 -0.121 0.000 2.439 138 K HA -0.092 4.222 4.320 -0.009 0.000 0.197 138 K C 0.836 177.175 176.600 -0.436 0.000 1.041 138 K CA 1.134 57.286 56.287 -0.225 0.000 0.970 138 K CB 0.077 32.447 32.500 -0.217 0.000 0.773 138 K HN 0.457 nan 8.250 nan 0.000 0.479 139 D N -0.009 120.214 120.400 -0.295 0.000 2.342 139 D HA 0.010 4.645 4.640 -0.009 0.000 0.221 139 D C 0.105 176.284 176.300 -0.201 0.000 1.101 139 D CA 0.062 53.837 54.000 -0.374 0.000 0.837 139 D CB -0.011 40.690 40.800 -0.165 0.000 0.938 139 D HN 0.040 nan 8.370 nan 0.000 0.508 140 L N 0.335 121.539 121.223 -0.032 0.000 2.346 140 L HA 0.475 4.810 4.340 -0.009 0.000 0.274 140 L C -0.096 176.866 176.870 0.154 0.000 1.007 140 L CA -1.131 53.749 54.840 0.067 0.000 0.818 140 L CB 2.524 44.601 42.059 0.030 0.000 1.284 140 L HN -0.221 nan 8.230 nan 0.000 0.424 141 I N 4.063 124.673 120.570 0.066 0.000 2.291 141 I HA 0.236 4.401 4.170 -0.009 0.000 0.290 141 I C -0.372 175.737 176.117 -0.013 0.000 1.050 141 I CA -0.203 61.087 61.300 -0.016 0.000 1.245 141 I CB 0.673 38.567 38.000 -0.176 0.000 1.405 141 I HN 0.315 nan 8.210 nan 0.000 0.478 142 L N 7.392 128.609 121.223 -0.010 0.000 2.265 142 L HA 0.388 4.723 4.340 -0.009 0.000 0.288 142 L C -0.033 176.816 176.870 -0.037 0.000 1.058 142 L CA -0.334 54.487 54.840 -0.031 0.000 0.809 142 L CB 0.561 42.598 42.059 -0.037 0.000 1.179 142 L HN 0.566 nan 8.230 nan 0.000 0.429 143 Q N 1.857 121.632 119.800 -0.042 0.000 2.306 143 Q HA 0.610 4.945 4.340 -0.009 0.000 0.265 143 Q C 0.604 176.571 176.000 -0.055 0.000 1.022 143 Q CA -0.122 55.653 55.803 -0.046 0.000 0.853 143 Q CB 2.410 31.124 28.738 -0.041 0.000 1.327 143 Q HN 0.821 nan 8.270 nan 0.000 0.449 144 G N 2.267 111.035 108.800 -0.054 0.000 2.556 144 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.283 144 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.283 144 G C -0.002 174.867 174.900 -0.052 0.000 1.177 144 G CA 0.346 45.412 45.100 -0.056 0.000 0.978 144 G HN 0.733 nan 8.290 nan 0.000 0.554 145 D N 1.921 122.288 120.400 -0.055 0.000 2.349 145 D HA 0.432 5.067 4.640 -0.009 0.000 0.224 145 D C 1.492 177.758 176.300 -0.056 0.000 1.029 145 D CA 0.987 54.957 54.000 -0.050 0.000 0.879 145 D CB -0.251 40.521 40.800 -0.047 0.000 0.906 145 D HN 0.874 nan 8.370 nan 0.000 0.528 146 A N 0.889 123.669 122.820 -0.067 0.000 2.477 146 A HA 0.457 4.771 4.320 -0.009 0.000 0.246 146 A C 0.832 178.369 177.584 -0.079 0.000 1.078 146 A CA 0.178 52.163 52.037 -0.085 0.000 0.770 146 A CB 0.091 19.031 19.000 -0.101 0.000 1.011 146 A HN 0.192 nan 8.150 nan 0.000 0.494 147 T N -1.204 113.297 114.554 -0.088 0.000 2.792 147 T HA 0.725 5.069 4.350 -0.009 0.000 0.303 147 T C -0.298 174.345 174.700 -0.095 0.000 1.310 147 T CA -0.103 61.953 62.100 -0.074 0.000 1.007 147 T CB 1.117 69.958 68.868 -0.046 0.000 1.335 147 T HN 1.245 nan 8.240 nan 0.000 0.504 148 T N -0.213 114.301 114.554 -0.067 0.000 2.902 148 T HA 0.684 5.028 4.350 -0.009 0.000 0.283 148 T C -0.535 174.164 174.700 -0.002 0.000 1.009 148 T CA -0.699 61.375 62.100 -0.044 0.000 1.051 148 T CB 1.092 69.965 68.868 0.009 0.000 0.999 148 T HN 0.907 nan 8.240 nan 0.000 0.474 149 D N 0.902 121.313 120.400 0.019 0.000 2.487 149 D HA 0.345 4.979 4.640 -0.009 0.000 0.262 149 D C 1.167 177.494 176.300 0.045 0.000 1.130 149 D CA -1.005 53.012 54.000 0.028 0.000 1.038 149 D CB 0.281 41.098 40.800 0.028 0.000 1.142 149 D HN 0.348 nan 8.370 nan 0.000 0.575 150 S N -0.815 114.909 115.700 0.039 0.000 2.420 150 S HA -0.144 4.320 4.470 -0.009 0.000 0.237 150 S C 0.833 175.466 174.600 0.056 0.000 1.023 150 S CA 1.249 59.474 58.200 0.042 0.000 0.991 150 S CB -0.328 62.893 63.200 0.035 0.000 0.792 150 S HN 0.500 nan 8.310 nan 0.000 0.488 151 D N 0.172 120.611 120.400 0.066 0.000 2.349 151 D HA 0.222 4.857 4.640 -0.009 0.000 0.224 151 D C 1.428 177.792 176.300 0.106 0.000 1.029 151 D CA 0.698 54.744 54.000 0.077 0.000 0.879 151 D CB 0.003 40.851 40.800 0.079 0.000 0.906 151 D HN 0.481 nan 8.370 nan 0.000 0.528 152 G N 0.819 109.693 108.800 0.123 0.000 2.132 152 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.234 152 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.234 152 G C 0.117 175.198 174.900 0.302 0.000 0.989 152 G CA -0.422 44.788 45.100 0.183 0.000 0.676 152 G HN 0.182 nan 8.290 nan 0.000 0.522 153 N N -0.350 118.481 118.700 0.219 0.000 2.466 153 N HA 0.604 5.339 4.740 -0.009 0.000 0.294 153 N C -0.394 175.129 175.510 0.021 0.000 1.129 153 N CA -0.644 52.539 53.050 0.222 0.000 0.931 153 N CB 1.785 40.359 38.487 0.146 0.000 1.193 153 N HN 0.271 nan 8.380 nan 0.000 0.500 154 L N 1.797 122.873 121.223 -0.245 0.000 2.255 154 L HA 0.285 4.620 4.340 -0.009 0.000 0.289 154 L C -0.270 176.455 176.870 -0.242 0.000 1.046 154 L CA -0.082 54.455 54.840 -0.506 0.000 0.816 154 L CB 0.203 41.566 42.059 -1.160 0.000 1.197 154 L HN 0.302 nan 8.230 nan 0.000 0.427 155 E N 6.229 126.339 120.200 -0.150 0.000 2.014 155 E HA 0.137 4.482 4.350 -0.009 0.000 0.275 155 E C 0.875 177.414 176.600 -0.102 0.000 0.997 155 E CA -0.105 56.247 56.400 -0.080 0.000 0.804 155 E CB 1.292 30.967 29.700 -0.042 0.000 1.090 155 E HN 0.767 nan 8.360 nan 0.000 0.401 156 L N 1.457 122.615 121.223 -0.108 0.000 2.141 156 L HA -0.097 4.238 4.340 -0.009 0.000 0.209 156 L C 1.318 178.139 176.870 -0.082 0.000 1.094 156 L CA 1.110 55.879 54.840 -0.119 0.000 0.763 156 L CB -0.232 41.745 42.059 -0.137 0.000 0.908 156 L HN 0.362 nan 8.230 nan 0.000 0.437 157 T N -3.117 111.405 114.554 -0.054 0.000 2.932 157 T HA 0.379 4.723 4.350 -0.009 0.000 0.289 157 T C -0.352 174.332 174.700 -0.028 0.000 1.039 157 T CA -0.996 61.081 62.100 -0.039 0.000 1.024 157 T CB 2.338 71.191 68.868 -0.025 0.000 1.090 157 T HN -0.201 nan 8.240 nan 0.000 0.496 158 K N 1.132 121.517 120.400 -0.026 0.000 2.451 158 K HA 0.389 4.703 4.320 -0.009 0.000 0.280 158 K C -0.177 176.418 176.600 -0.009 0.000 1.020 158 K CA -0.154 56.121 56.287 -0.020 0.000 1.008 158 K CB -0.136 32.351 32.500 -0.022 0.000 0.917 158 K HN 0.675 nan 8.250 nan 0.000 0.478 159 V N 0.734 120.645 119.914 -0.005 0.000 3.001 159 V HA 0.648 4.763 4.120 -0.009 0.000 0.314 159 V C -0.071 176.025 176.094 0.003 0.000 1.099 159 V CA -0.746 61.556 62.300 0.005 0.000 0.989 159 V CB 1.611 33.442 31.823 0.013 0.000 1.040 159 V HN 0.881 nan 8.190 nan 0.000 0.434 160 S N 1.718 117.422 115.700 0.006 0.000 2.633 160 S HA 0.226 4.690 4.470 -0.009 0.000 0.257 160 S C 1.265 175.869 174.600 0.008 0.000 1.265 160 S CA 0.436 58.639 58.200 0.005 0.000 0.980 160 S CB 0.721 63.925 63.200 0.006 0.000 1.017 160 S HN 1.051 nan 8.310 nan 0.000 0.577 161 S N 1.181 116.885 115.700 0.007 0.000 2.387 161 S HA -0.124 4.340 4.470 -0.009 0.000 0.230 161 S C 2.002 176.610 174.600 0.014 0.000 1.035 161 S CA 1.640 59.845 58.200 0.009 0.000 1.014 161 S CB -0.796 62.408 63.200 0.008 0.000 0.836 161 S HN 0.943 nan 8.310 nan 0.000 0.466 162 S N -0.035 115.674 115.700 0.014 0.000 2.593 162 S HA 0.410 4.875 4.470 -0.009 0.000 0.217 162 S C 1.270 175.883 174.600 0.022 0.000 0.966 162 S CA 0.516 58.727 58.200 0.018 0.000 0.914 162 S CB 0.199 63.408 63.200 0.016 0.000 0.776 162 S HN 0.794 nan 8.310 nan 0.000 0.523 163 G N 0.790 109.603 108.800 0.021 0.000 2.130 163 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.216 163 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.216 163 G C -0.038 174.879 174.900 0.028 0.000 0.999 163 G CA 0.108 45.224 45.100 0.026 0.000 0.686 163 G HN 0.906 nan 8.290 nan 0.000 0.515 164 S N 1.546 117.259 115.700 0.022 0.000 2.525 164 S HA 0.701 5.165 4.470 -0.009 0.000 0.278 164 S C -1.923 172.690 174.600 0.021 0.000 1.234 164 S CA -1.063 57.151 58.200 0.023 0.000 1.058 164 S CB 1.594 64.805 63.200 0.018 0.000 0.983 164 S HN 0.254 nan 8.310 nan 0.000 0.495 165 P HA 0.229 nan 4.420 nan 0.000 0.278 165 P C -1.105 176.203 177.300 0.013 0.000 1.238 165 P CA -0.503 62.611 63.100 0.024 0.000 0.794 165 P CB 0.639 32.362 31.700 0.037 0.000 0.955 166 Q N 0.885 120.688 119.800 0.004 0.000 2.226 166 Q HA 0.494 4.829 4.340 -0.009 0.000 0.256 166 Q C 0.766 176.759 176.000 -0.012 0.000 0.962 166 Q CA -0.506 55.293 55.803 -0.007 0.000 0.887 166 Q CB 1.445 30.176 28.738 -0.012 0.000 1.282 166 Q HN 0.536 nan 8.270 nan 0.000 0.449 167 G N 0.025 108.811 108.800 -0.024 0.000 2.599 167 G HA2 0.272 4.227 3.960 -0.009 0.000 0.264 167 G HA3 0.272 4.227 3.960 -0.009 0.000 0.264 167 G C -0.238 174.636 174.900 -0.042 0.000 1.200 167 G CA -0.335 44.742 45.100 -0.039 0.000 0.896 167 G HN 0.658 nan 8.290 nan 0.000 0.536 168 S N -1.621 114.049 115.700 -0.051 0.000 3.559 168 S HA -0.173 4.292 4.470 -0.009 0.000 0.369 168 S C 0.414 174.988 174.600 -0.043 0.000 0.987 168 S CA 0.974 59.143 58.200 -0.051 0.000 1.187 168 S CB -1.503 61.664 63.200 -0.054 0.000 0.914 168 S HN 1.089 nan 8.310 nan 0.000 0.480 169 S N -0.303 115.373 115.700 -0.039 0.000 2.568 169 S HA 0.827 5.291 4.470 -0.009 0.000 0.302 169 S C -0.552 174.020 174.600 -0.047 0.000 1.082 169 S CA -0.244 57.932 58.200 -0.040 0.000 1.009 169 S CB 2.075 65.256 63.200 -0.032 0.000 1.069 169 S HN 0.872 nan 8.310 nan 0.000 0.500 170 V N 2.935 122.815 119.914 -0.056 0.000 2.808 170 V HA 0.925 5.039 4.120 -0.009 0.000 0.308 170 V C -0.246 175.802 176.094 -0.077 0.000 1.099 170 V CA 0.322 62.579 62.300 -0.071 0.000 0.920 170 V CB 1.467 33.242 31.823 -0.080 0.000 1.014 170 V HN 1.140 nan 8.190 nan 0.000 0.425 171 G N 5.860 114.605 108.800 -0.091 0.000 2.733 171 G HA2 0.774 4.729 3.960 -0.009 0.000 0.297 171 G HA3 0.774 4.729 3.960 -0.009 0.000 0.297 171 G C -1.619 173.220 174.900 -0.102 0.000 1.422 171 G CA -0.887 44.160 45.100 -0.089 0.000 0.942 171 G HN 0.813 nan 8.290 nan 0.000 0.510 172 R N -0.349 120.103 120.500 -0.080 0.000 2.836 172 R HA 0.830 5.164 4.340 -0.009 0.000 0.269 172 R C -1.136 175.139 176.300 -0.041 0.000 1.010 172 R CA -1.054 55.021 56.100 -0.042 0.000 0.930 172 R CB 2.608 32.926 30.300 0.030 0.000 1.218 172 R HN 0.817 nan 8.270 nan 0.000 0.473 173 A N 2.279 125.074 122.820 -0.042 0.000 2.375 173 A HA 0.595 4.910 4.320 -0.009 0.000 0.295 173 A C -0.991 176.617 177.584 0.040 0.000 1.066 173 A CA -0.698 51.324 52.037 -0.026 0.000 0.722 173 A CB 0.934 19.882 19.000 -0.088 0.000 1.206 173 A HN 0.520 nan 8.150 nan 0.000 0.435 174 L N 1.975 123.235 121.223 0.062 0.000 2.334 174 L HA 0.551 4.885 4.340 -0.009 0.000 0.276 174 L C -0.241 176.713 176.870 0.141 0.000 1.014 174 L CA -0.748 54.125 54.840 0.055 0.000 0.815 174 L CB 1.562 43.574 42.059 -0.079 0.000 1.268 174 L HN 0.751 nan 8.230 nan 0.000 0.428 175 F N 0.868 120.830 119.950 0.019 0.000 2.518 175 F HA 0.034 4.555 4.527 -0.009 0.000 0.359 175 F C 0.993 176.746 175.800 -0.078 0.000 1.118 175 F CA 0.167 58.051 58.000 -0.193 0.000 1.287 175 F CB 0.442 39.053 39.000 -0.649 0.000 1.132 175 F HN 0.328 nan 8.300 nan 0.000 0.587 176 Y N 3.620 123.273 120.300 -1.079 0.000 2.181 176 Y HA -0.023 4.521 4.550 -0.010 0.000 0.288 176 Y C 1.418 177.064 175.900 -0.423 0.000 1.146 176 Y CA 1.287 58.999 58.100 -0.646 0.000 1.164 176 Y CB -0.325 37.736 38.460 -0.666 0.000 0.982 176 Y HN 0.599 nan 8.280 nan 0.000 0.515 177 A N 1.018 123.660 122.820 -0.297 0.000 2.366 177 A HA 0.324 4.638 4.320 -0.009 0.000 0.272 177 A C -2.447 175.263 177.584 0.209 0.000 1.135 177 A CA -1.505 50.589 52.037 0.095 0.000 0.804 177 A CB -0.264 18.934 19.000 0.330 0.000 1.064 177 A HN 0.080 nan 8.150 nan 0.000 0.499 178 P HA 0.212 nan 4.420 nan 0.000 0.267 178 P C -0.701 176.898 177.300 0.498 0.000 1.200 178 P CA 0.062 63.323 63.100 0.268 0.000 0.772 178 P CB 0.638 32.433 31.700 0.158 0.000 0.855 179 V N 2.628 122.824 119.914 0.471 0.000 2.459 179 V HA 0.223 4.337 4.120 -0.009 0.000 0.295 179 V C 0.049 176.313 176.094 0.282 0.000 1.029 179 V CA -0.481 62.066 62.300 0.412 0.000 0.874 179 V CB 1.132 33.140 31.823 0.309 0.000 0.985 179 V HN 0.561 nan 8.190 nan 0.000 0.438 180 H N 4.604 123.573 119.070 -0.168 0.000 2.705 180 H HA 0.399 4.950 4.556 -0.009 0.000 0.291 180 H C 0.769 175.943 175.328 -0.257 0.000 1.085 180 H CA -0.569 55.016 56.048 -0.772 0.000 1.357 180 H CB 1.102 30.210 29.762 -1.091 0.000 1.419 180 H HN 0.774 nan 8.280 nan 0.000 0.462 181 I N 1.987 122.551 120.570 -0.009 0.000 4.082 181 I HA 0.327 4.491 4.170 -0.009 0.000 0.337 181 I C -0.208 176.067 176.117 0.263 0.000 1.352 181 I CA -0.320 61.070 61.300 0.150 0.000 1.097 181 I CB 0.617 38.762 38.000 0.241 0.000 1.048 181 I HN 0.398 nan 8.210 nan 0.000 0.393 182 W N 2.322 123.462 121.300 -0.266 0.000 3.059 182 W HA 0.446 5.100 4.660 -0.009 0.000 0.329 182 W C -1.876 174.420 176.519 -0.371 0.000 1.246 182 W CA -0.624 56.585 57.345 -0.226 0.000 1.190 182 W CB 1.910 31.332 29.460 -0.064 0.000 1.423 182 W HN 0.188 nan 8.180 nan 0.000 0.571 183 E N -0.027 119.589 120.200 -0.973 0.000 2.429 183 E HA 0.228 4.573 4.350 -0.009 0.000 0.280 183 E C -0.238 176.005 176.600 -0.595 0.000 1.068 183 E CA -0.430 55.637 56.400 -0.555 0.000 0.837 183 E CB 1.600 31.047 29.700 -0.421 0.000 1.357 183 E HN 0.148 nan 8.360 nan 0.000 0.455 184 S N 0.459 116.033 115.700 -0.209 0.000 2.380 184 S HA -0.209 4.255 4.470 -0.009 0.000 0.229 184 S C 1.487 175.972 174.600 -0.192 0.000 1.043 184 S CA 2.345 60.481 58.200 -0.107 0.000 1.038 184 S CB -0.596 62.592 63.200 -0.019 0.000 0.872 184 S HN 0.601 nan 8.310 nan 0.000 0.456 185 S N 0.333 115.879 115.700 -0.256 0.000 2.622 185 S HA 0.689 5.154 4.470 -0.009 0.000 0.236 185 S C 0.245 174.619 174.600 -0.377 0.000 0.956 185 S CA -0.050 58.011 58.200 -0.233 0.000 0.971 185 S CB 0.175 63.281 63.200 -0.156 0.000 0.782 185 S HN 0.653 nan 8.310 nan 0.000 0.468 186 A N 0.711 123.093 122.820 -0.729 0.000 2.388 186 A HA 0.615 4.930 4.320 -0.009 0.000 0.257 186 A C 1.042 178.241 177.584 -0.641 0.000 1.095 186 A CA -0.524 50.951 52.037 -0.936 0.000 0.791 186 A CB 0.494 18.394 19.000 -1.833 0.000 1.029 186 A HN 0.272 nan 8.150 nan 0.000 0.489 187 V N 2.050 121.762 119.914 -0.337 0.000 2.581 187 V HA 0.095 4.209 4.120 -0.009 0.000 0.240 187 V C 0.254 176.394 176.094 0.076 0.000 1.054 187 V CA 1.135 63.384 62.300 -0.085 0.000 1.076 187 V CB 0.225 32.011 31.823 -0.061 0.000 0.748 187 V HN 0.619 nan 8.190 nan 0.000 0.474 188 V N -0.662 119.276 119.914 0.038 0.000 2.969 188 V HA 0.842 4.957 4.120 -0.009 0.000 0.304 188 V C -0.833 175.369 176.094 0.181 0.000 1.192 188 V CA -0.302 62.105 62.300 0.179 0.000 0.962 188 V CB 1.677 33.537 31.823 0.062 0.000 1.045 188 V HN 0.269 nan 8.190 nan 0.000 0.428 189 A N 2.770 125.783 122.820 0.323 0.000 2.435 189 A HA 1.057 5.372 4.320 -0.009 0.000 0.304 189 A C -0.351 177.350 177.584 0.195 0.000 1.064 189 A CA -0.073 52.134 52.037 0.283 0.000 0.727 189 A CB 2.115 21.416 19.000 0.500 0.000 1.284 189 A HN 1.539 nan 8.150 nan 0.000 0.415 190 S N -0.168 115.625 115.700 0.155 0.000 2.625 190 S HA 0.927 5.392 4.470 -0.009 0.000 0.271 190 S C -0.874 173.801 174.600 0.126 0.000 1.161 190 S CA -0.568 57.662 58.200 0.050 0.000 0.820 190 S CB 1.355 64.501 63.200 -0.089 0.000 1.137 190 S HN 1.965 nan 8.310 nan 0.000 0.470 191 F N -1.496 118.497 119.950 0.072 0.000 2.693 191 F HA 0.839 5.360 4.527 -0.010 0.000 0.309 191 F C -1.902 173.819 175.800 -0.130 0.000 1.129 191 F CA -0.842 57.071 58.000 -0.145 0.000 0.948 191 F CB 1.021 39.979 39.000 -0.069 0.000 1.315 191 F HN 0.590 nan 8.300 nan 0.000 0.447 192 D N 1.122 121.478 120.400 -0.072 0.000 2.819 192 D HA 0.669 5.303 4.640 -0.009 0.000 0.232 192 D C -1.395 174.876 176.300 -0.048 0.000 1.160 192 D CA -0.455 53.520 54.000 -0.043 0.000 0.858 192 D CB 2.489 43.212 40.800 -0.128 0.000 1.610 192 D HN 0.991 nan 8.370 nan 0.000 0.481 193 A N 0.764 123.613 122.820 0.049 0.000 2.515 193 A HA 0.759 5.074 4.320 -0.009 0.000 0.298 193 A C -0.721 176.938 177.584 0.125 0.000 1.059 193 A CA -0.635 51.441 52.037 0.063 0.000 0.698 193 A CB 2.264 21.146 19.000 -0.196 0.000 1.289 193 A HN 0.394 nan 8.150 nan 0.000 0.404 194 T N 0.114 114.822 114.554 0.258 0.000 2.916 194 T HA 0.815 5.159 4.350 -0.009 0.000 0.305 194 T C -1.003 173.957 174.700 0.433 0.000 1.119 194 T CA -0.483 61.744 62.100 0.211 0.000 1.008 194 T CB 0.818 69.843 68.868 0.261 0.000 1.129 194 T HN 1.613 nan 8.240 nan 0.000 0.480 195 F N 0.001 120.052 119.950 0.168 0.000 2.662 195 F HA 0.831 5.352 4.527 -0.010 0.000 0.312 195 F C -0.470 175.456 175.800 0.212 0.000 1.113 195 F CA -0.963 57.203 58.000 0.277 0.000 0.951 195 F CB 1.290 40.430 39.000 0.234 0.000 1.344 195 F HN 0.722 nan 8.300 nan 0.000 0.462 196 T N 0.150 114.950 114.554 0.410 0.000 2.885 196 T HA 0.842 5.186 4.350 -0.009 0.000 0.285 196 T C -1.109 173.847 174.700 0.427 0.000 1.019 196 T CA -0.594 61.638 62.100 0.219 0.000 1.010 196 T CB 1.708 70.631 68.868 0.090 0.000 1.022 196 T HN 1.093 nan 8.240 nan 0.000 0.466 197 F N 1.273 121.357 119.950 0.224 0.000 2.631 197 F HA 0.786 5.307 4.527 -0.010 0.000 0.308 197 F C -1.945 173.990 175.800 0.224 0.000 1.097 197 F CA -1.724 56.437 58.000 0.268 0.000 0.952 197 F CB 1.730 40.954 39.000 0.372 0.000 1.307 197 F HN 0.652 nan 8.300 nan 0.000 0.450 198 L N 4.818 126.233 121.223 0.320 0.000 2.404 198 L HA 0.589 4.924 4.340 -0.009 0.000 0.272 198 L C -1.710 175.345 176.870 0.307 0.000 0.980 198 L CA -0.520 54.454 54.840 0.223 0.000 0.836 198 L CB 1.536 43.680 42.059 0.142 0.000 1.238 198 L HN 0.848 nan 8.230 nan 0.000 0.408 199 I N 5.529 126.315 120.570 0.360 0.000 2.328 199 I HA 0.343 4.507 4.170 -0.009 0.000 0.287 199 I C -0.061 176.167 176.117 0.184 0.000 1.012 199 I CA -0.371 61.113 61.300 0.307 0.000 1.195 199 I CB 1.280 39.528 38.000 0.414 0.000 1.350 199 I HN 0.478 nan 8.210 nan 0.000 0.464 200 K N 4.126 124.606 120.400 0.133 0.000 2.267 200 K HA 0.749 5.063 4.320 -0.009 0.000 0.246 200 K C -0.842 175.803 176.600 0.075 0.000 0.954 200 K CA -0.788 55.551 56.287 0.086 0.000 0.824 200 K CB 2.539 35.082 32.500 0.071 0.000 1.167 200 K HN 0.468 nan 8.250 nan 0.000 0.431 201 S N 0.871 116.604 115.700 0.055 0.000 2.535 201 S HA 0.354 4.818 4.470 -0.009 0.000 0.272 201 S C -2.362 172.263 174.600 0.042 0.000 1.149 201 S CA -1.033 57.199 58.200 0.054 0.000 0.888 201 S CB 1.268 64.505 63.200 0.061 0.000 1.110 201 S HN 0.525 nan 8.310 nan 0.000 0.463 202 P HA 0.251 nan 4.420 nan 0.000 0.240 202 P C -0.573 176.757 177.300 0.050 0.000 1.190 202 P CA 0.188 63.312 63.100 0.039 0.000 0.781 202 P CB -0.141 31.580 31.700 0.036 0.000 0.931 203 D N 0.356 120.798 120.400 0.070 0.000 2.350 203 D HA 0.050 4.685 4.640 -0.009 0.000 0.249 203 D C 1.502 177.838 176.300 0.059 0.000 1.119 203 D CA 0.099 54.158 54.000 0.099 0.000 0.886 203 D CB 1.265 42.169 40.800 0.173 0.000 1.195 203 D HN 0.020 nan 8.370 nan 0.000 0.437 204 S N 1.472 117.203 115.700 0.051 0.000 2.423 204 S HA -0.158 4.306 4.470 -0.009 0.000 0.231 204 S C 0.538 175.123 174.600 -0.024 0.000 1.014 204 S CA 0.661 58.868 58.200 0.011 0.000 0.965 204 S CB -0.070 63.139 63.200 0.014 0.000 0.785 204 S HN 0.420 nan 8.310 nan 0.000 0.495 205 E N 2.617 122.783 120.200 -0.056 0.000 2.346 205 E HA 0.435 4.779 4.350 -0.009 0.000 0.239 205 E C -2.712 173.850 176.600 -0.063 0.000 0.943 205 E CA -2.421 53.914 56.400 -0.109 0.000 0.751 205 E CB 1.715 31.288 29.700 -0.213 0.000 1.241 205 E HN 0.352 nan 8.360 nan 0.000 0.423 206 P HA 0.326 nan 4.420 nan 0.000 0.272 206 P C -0.854 176.533 177.300 0.145 0.000 1.240 206 P CA -0.316 62.834 63.100 0.083 0.000 0.791 206 P CB 1.264 33.002 31.700 0.062 0.000 0.978 207 A N 0.509 123.410 122.820 0.135 0.000 2.599 207 A HA 0.423 4.738 4.320 -0.009 0.000 0.290 207 A C 0.055 177.695 177.584 0.093 0.000 1.101 207 A CA -0.425 51.690 52.037 0.131 0.000 0.674 207 A CB 0.666 19.651 19.000 -0.026 0.000 1.277 207 A HN 0.451 nan 8.150 nan 0.000 0.419 208 D N -0.521 119.927 120.400 0.079 0.000 2.463 208 D HA 0.398 5.033 4.640 -0.009 0.000 0.237 208 D C 0.787 177.165 176.300 0.130 0.000 1.013 208 D CA 1.708 55.775 54.000 0.111 0.000 0.910 208 D CB 1.281 42.120 40.800 0.065 0.000 1.080 208 D HN 1.156 nan 8.370 nan 0.000 0.498 209 G N 0.344 109.199 108.800 0.092 0.000 2.337 209 G HA2 0.340 4.295 3.960 -0.009 0.000 0.298 209 G HA3 0.340 4.295 3.960 -0.009 0.000 0.298 209 G C -1.983 172.925 174.900 0.013 0.000 1.335 209 G CA -0.780 44.371 45.100 0.085 0.000 0.875 209 G HN 0.043 nan 8.290 nan 0.000 0.579 210 I N 0.548 121.097 120.570 -0.036 0.000 2.769 210 I HA 0.744 4.908 4.170 -0.009 0.000 0.298 210 I C 0.026 176.072 176.117 -0.119 0.000 1.128 210 I CA -0.636 60.599 61.300 -0.108 0.000 1.031 210 I CB 2.764 40.671 38.000 -0.154 0.000 1.235 210 I HN 0.980 nan 8.210 nan 0.000 0.423 211 T N 2.594 117.068 114.554 -0.134 0.000 2.903 211 T HA 0.534 4.878 4.350 -0.009 0.000 0.299 211 T C -1.111 173.566 174.700 -0.038 0.000 1.093 211 T CA -0.596 61.481 62.100 -0.039 0.000 1.002 211 T CB 1.733 70.589 68.868 -0.020 0.000 1.127 211 T HN 0.301 nan 8.240 nan 0.000 0.488 212 F N 4.213 124.146 119.950 -0.030 0.000 2.421 212 F HA 0.758 5.280 4.527 -0.009 0.000 0.337 212 F C -1.308 174.601 175.800 0.182 0.000 1.105 212 F CA -1.643 56.348 58.000 -0.015 0.000 1.049 212 F CB 0.947 40.044 39.000 0.162 0.000 1.139 212 F HN 0.747 nan 8.300 nan 0.000 0.479 213 F N 5.145 124.524 119.950 -0.951 0.000 2.626 213 F HA 0.826 5.348 4.527 -0.008 0.000 0.311 213 F C -1.956 173.386 175.800 -0.763 0.000 1.088 213 F CA -1.971 55.650 58.000 -0.632 0.000 0.949 213 F CB 1.050 39.827 39.000 -0.372 0.000 1.322 213 F HN 0.313 nan 8.300 nan 0.000 0.461 214 I N 1.909 122.237 120.570 -0.404 0.000 2.608 214 I HA 0.860 5.025 4.170 -0.009 0.000 0.295 214 I C -0.565 175.491 176.117 -0.102 0.000 1.049 214 I CA -1.116 59.951 61.300 -0.388 0.000 1.063 214 I CB 1.807 39.635 38.000 -0.287 0.000 1.248 214 I HN 1.052 nan 8.210 nan 0.000 0.424 215 A N 4.253 127.013 122.820 -0.100 0.000 2.609 215 A HA 0.518 4.833 4.320 -0.009 0.000 0.291 215 A C -0.980 176.613 177.584 0.015 0.000 1.096 215 A CA -0.905 51.144 52.037 0.021 0.000 0.684 215 A CB 1.336 20.422 19.000 0.144 0.000 1.282 215 A HN 0.800 nan 8.150 nan 0.000 0.412 216 N N 0.612 119.336 118.700 0.039 0.000 2.292 216 N HA -0.075 4.659 4.740 -0.009 0.000 0.242 216 N C 1.087 176.614 175.510 0.028 0.000 1.243 216 N CA 0.944 54.024 53.050 0.050 0.000 0.851 216 N CB 0.261 38.774 38.487 0.042 0.000 1.093 216 N HN 0.881 nan 8.380 nan 0.000 0.450 217 T N -2.476 112.100 114.554 0.038 0.000 2.881 217 T HA -0.211 4.134 4.350 -0.009 0.000 0.270 217 T C 0.737 175.412 174.700 -0.042 0.000 1.068 217 T CA 1.339 63.438 62.100 -0.000 0.000 1.131 217 T CB -0.329 68.539 68.868 -0.000 0.000 0.871 217 T HN 0.727 nan 8.240 nan 0.000 0.479 218 D N 1.220 121.603 120.400 -0.030 0.000 2.395 218 D HA 0.088 4.722 4.640 -0.009 0.000 0.226 218 D C 0.499 176.778 176.300 -0.035 0.000 1.146 218 D CA -0.263 53.709 54.000 -0.048 0.000 0.830 218 D CB -0.671 40.104 40.800 -0.042 0.000 0.958 218 D HN 0.305 nan 8.370 nan 0.000 0.501 219 T N 0.544 115.088 114.554 -0.016 0.000 2.946 219 T HA 0.246 4.590 4.350 -0.009 0.000 0.311 219 T C 0.160 174.850 174.700 -0.016 0.000 1.063 219 T CA 0.114 62.215 62.100 0.002 0.000 1.139 219 T CB 0.360 69.276 68.868 0.080 0.000 0.994 219 T HN 0.374 nan 8.240 nan 0.000 0.547 220 S N 3.910 119.585 115.700 -0.042 0.000 2.661 220 S HA 0.598 5.062 4.470 -0.009 0.000 0.285 220 S C -0.417 174.126 174.600 -0.095 0.000 1.138 220 S CA -1.137 57.030 58.200 -0.056 0.000 0.855 220 S CB 0.801 63.968 63.200 -0.055 0.000 1.136 220 S HN 0.710 nan 8.310 nan 0.000 0.484 221 I N 2.463 122.973 120.570 -0.101 0.000 2.587 221 I HA 0.203 4.367 4.170 -0.009 0.000 0.284 221 I C -2.170 173.881 176.117 -0.111 0.000 1.134 221 I CA -1.520 59.698 61.300 -0.137 0.000 1.410 221 I CB 0.231 38.161 38.000 -0.116 0.000 1.392 221 I HN 0.467 nan 8.210 nan 0.000 0.545 222 P HA 0.065 nan 4.420 nan 0.000 0.269 222 P C -0.624 176.640 177.300 -0.060 0.000 1.215 222 P CA -0.265 62.786 63.100 -0.081 0.000 0.780 222 P CB 0.482 32.136 31.700 -0.077 0.000 0.898 223 S N 1.398 117.074 115.700 -0.041 0.000 2.546 223 S HA 0.306 4.770 4.470 -0.009 0.000 0.290 223 S C 1.515 176.100 174.600 -0.026 0.000 1.290 223 S CA 1.003 59.184 58.200 -0.032 0.000 1.069 223 S CB -0.623 62.563 63.200 -0.023 0.000 0.846 223 S HN 0.934 nan 8.310 nan 0.000 0.495 224 G N 2.141 110.924 108.800 -0.027 0.000 2.148 224 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.254 224 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.254 224 G C 0.585 175.476 174.900 -0.015 0.000 0.981 224 G CA 0.375 45.464 45.100 -0.019 0.000 0.670 224 G HN 1.151 nan 8.290 nan 0.000 0.528 225 S N -0.613 115.070 115.700 -0.030 0.000 2.743 225 S HA 0.629 5.094 4.470 -0.009 0.000 0.230 225 S C 0.928 175.505 174.600 -0.038 0.000 0.950 225 S CA 0.682 58.864 58.200 -0.029 0.000 0.976 225 S CB 0.617 63.772 63.200 -0.075 0.000 0.779 225 S HN 0.491 nan 8.310 nan 0.000 0.487 226 S N 0.775 116.455 115.700 -0.034 0.000 2.661 226 S HA 0.697 5.161 4.470 -0.009 0.000 0.265 226 S C 1.369 175.955 174.600 -0.024 0.000 1.225 226 S CA 0.208 58.384 58.200 -0.040 0.000 0.986 226 S CB 0.393 63.568 63.200 -0.042 0.000 1.008 226 S HN 0.989 nan 8.310 nan 0.000 0.565 227 G N 2.253 111.037 108.800 -0.027 0.000 2.629 227 G HA2 -0.373 3.581 3.960 -0.009 0.000 0.313 227 G HA3 -0.373 3.581 3.960 -0.009 0.000 0.313 227 G C 0.769 175.678 174.900 0.014 0.000 1.217 227 G CA 0.792 45.883 45.100 -0.016 0.000 0.994 227 G HN 0.844 nan 8.290 nan 0.000 0.549 228 R N 1.071 121.592 120.500 0.035 0.000 2.293 228 R HA 0.156 4.491 4.340 -0.009 0.000 0.219 228 R C 2.166 178.510 176.300 0.074 0.000 1.091 228 R CA 1.712 57.859 56.100 0.078 0.000 1.004 228 R CB -0.365 29.998 30.300 0.104 0.000 0.865 228 R HN 0.523 nan 8.270 nan 0.000 0.469 229 L N 0.880 122.136 121.223 0.056 0.000 2.592 229 L HA 0.108 4.442 4.340 -0.009 0.000 0.227 229 L C 0.105 177.014 176.870 0.066 0.000 1.127 229 L CA -0.281 54.616 54.840 0.094 0.000 0.884 229 L CB 0.000 42.117 42.059 0.096 0.000 1.065 229 L HN 0.069 nan 8.230 nan 0.000 0.457 230 L N 0.679 121.906 121.223 0.006 0.000 4.232 230 L HA -0.254 4.081 4.340 -0.009 0.000 0.415 230 L C 1.324 178.096 176.870 -0.163 0.000 1.168 230 L CA 1.202 56.011 54.840 -0.053 0.000 0.966 230 L CB -2.534 39.513 42.059 -0.021 0.000 2.052 230 L HN 0.595 nan 8.230 nan 0.000 0.887 231 G N -2.256 106.448 108.800 -0.161 0.000 2.143 231 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.248 231 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.248 231 G C 0.708 175.373 174.900 -0.392 0.000 0.991 231 G CA 0.422 45.382 45.100 -0.233 0.000 0.689 231 G HN 0.323 nan 8.290 nan 0.000 0.522 232 L N -1.870 119.106 121.223 -0.413 0.000 2.609 232 L HA 0.595 4.929 4.340 -0.009 0.000 0.230 232 L C 0.541 176.904 176.870 -0.845 0.000 1.064 232 L CA 0.493 54.867 54.840 -0.775 0.000 0.873 232 L CB -0.201 41.272 42.059 -0.977 0.000 1.139 232 L HN 0.204 nan 8.230 nan 0.000 0.490 233 F N -0.051 119.815 119.950 -0.141 0.000 2.588 233 F HA 0.449 4.971 4.527 -0.009 0.000 0.314 233 F C -1.589 174.166 175.800 -0.074 0.000 1.069 233 F CA -1.529 56.415 58.000 -0.093 0.000 0.931 233 F CB 1.395 40.352 39.000 -0.071 0.000 1.260 233 F HN -0.270 nan 8.300 nan 0.000 0.465 234 P HA 0.054 nan 4.420 nan 0.000 0.245 234 P C -0.888 176.447 177.300 0.059 0.000 1.206 234 P CA 0.884 64.020 63.100 0.061 0.000 0.781 234 P CB 0.328 32.051 31.700 0.037 0.000 0.994 235 D N -1.839 118.608 120.400 0.079 0.000 2.768 235 D HA 0.424 5.059 4.640 -0.009 0.000 0.327 235 D C -0.469 175.829 176.300 -0.002 0.000 1.302 235 D CA -0.900 53.116 54.000 0.027 0.000 0.897 235 D CB -0.134 40.672 40.800 0.009 0.000 1.420 235 D HN -0.203 nan 8.370 nan 0.000 0.494 236 A N -0.356 122.442 122.820 -0.037 0.000 2.545 236 A HA 0.283 4.597 4.320 -0.009 0.000 0.277 236 A C 0.173 177.688 177.584 -0.115 0.000 1.301 236 A CA -0.414 51.575 52.037 -0.080 0.000 0.935 236 A CB -0.980 17.993 19.000 -0.045 0.000 1.093 236 A HN 0.373 nan 8.150 nan 0.000 0.519 237 N N 0.000 118.636 118.700 -0.106 0.000 1.763 237 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 237 N CA 0.000 52.991 53.050 -0.099 0.000 0.885 237 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667