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 1jbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.009 19.000 0.014 0.000 0.831 2 D N 0.915 121.299 120.400 -0.026 0.000 2.346 2 D HA 0.394 5.034 4.640 -0.000 0.000 0.236 2 D C 0.163 176.456 176.300 -0.011 0.000 1.259 2 D CA 1.021 55.001 54.000 -0.033 0.000 0.898 2 D CB 0.423 41.172 40.800 -0.085 0.000 1.178 2 D HN 0.420 nan 8.370 nan 0.000 0.457 3 T N 1.453 116.007 114.554 -0.001 0.000 2.770 3 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 3 T C -0.128 174.579 174.700 0.011 0.000 0.988 3 T CA -0.616 61.499 62.100 0.025 0.000 0.957 3 T CB 0.699 69.589 68.868 0.036 0.000 0.930 3 T HN 0.096 nan 8.240 nan 0.000 0.443 4 I N 3.699 124.283 120.570 0.024 0.000 2.465 4 I HA 0.482 4.652 4.170 -0.000 0.000 0.291 4 I C -0.380 175.794 176.117 0.095 0.000 1.014 4 I CA -0.940 60.349 61.300 -0.018 0.000 1.093 4 I CB 1.887 39.696 38.000 -0.319 0.000 1.267 4 I HN 0.318 nan 8.210 nan 0.000 0.431 5 V N 5.119 125.083 119.914 0.082 0.000 2.495 5 V HA 0.886 5.006 4.120 -0.000 0.000 0.298 5 V C 0.049 176.212 176.094 0.115 0.000 1.031 5 V CA -0.427 61.944 62.300 0.119 0.000 0.871 5 V CB 1.752 33.635 31.823 0.099 0.000 0.988 5 V HN 0.930 nan 8.190 nan 0.000 0.432 6 A N 4.056 126.976 122.820 0.166 0.000 2.572 6 A HA 0.872 5.192 4.320 -0.000 0.000 0.295 6 A C -1.419 176.293 177.584 0.214 0.000 1.072 6 A CA -0.554 51.584 52.037 0.169 0.000 0.691 6 A CB 2.126 21.207 19.000 0.135 0.000 1.291 6 A HN 0.592 nan 8.150 nan 0.000 0.404 7 V N 2.349 122.422 119.914 0.265 0.000 2.347 7 V HA 0.402 4.522 4.120 -0.000 0.000 0.280 7 V C -0.042 176.147 176.094 0.157 0.000 1.021 7 V CA -0.316 62.123 62.300 0.232 0.000 0.847 7 V CB 1.004 33.007 31.823 0.300 0.000 0.990 7 V HN 0.971 nan 8.190 nan 0.000 0.444 8 E N 5.937 126.188 120.200 0.085 0.000 2.204 8 E HA 0.654 5.004 4.350 -0.000 0.000 0.276 8 E C -1.135 175.404 176.600 -0.101 0.000 0.974 8 E CA -0.837 55.573 56.400 0.017 0.000 0.815 8 E CB 1.897 31.623 29.700 0.043 0.000 1.119 8 E HN 0.540 nan 8.360 nan 0.000 0.393 9 L N 3.066 124.179 121.223 -0.183 0.000 2.321 9 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 9 L C -0.457 176.373 176.870 -0.068 0.000 1.050 9 L CA -0.764 53.838 54.840 -0.396 0.000 0.893 9 L CB 0.641 42.269 42.059 -0.718 0.000 1.272 9 L HN 0.642 nan 8.230 nan 0.000 0.435 10 D N 1.669 122.021 120.400 -0.081 0.000 2.359 10 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 10 D C 1.213 177.530 176.300 0.028 0.000 1.118 10 D CA -0.237 53.687 54.000 -0.127 0.000 0.844 10 D CB 1.677 42.171 40.800 -0.511 0.000 1.059 10 D HN 0.529 nan 8.370 nan 0.000 0.493 11 T N 1.074 115.724 114.554 0.160 0.000 3.081 11 T HA 0.030 4.380 4.350 -0.000 0.000 0.255 11 T C 0.503 175.283 174.700 0.133 0.000 1.113 11 T CA 0.206 62.401 62.100 0.159 0.000 1.082 11 T CB -0.109 68.857 68.868 0.164 0.000 0.939 11 T HN 0.340 nan 8.240 nan 0.000 0.506 12 Y N 2.863 123.187 120.300 0.039 0.000 2.361 12 Y HA 0.486 5.037 4.550 0.000 0.000 0.337 12 Y C -2.918 173.020 175.900 0.062 0.000 0.965 12 Y CA -2.972 55.136 58.100 0.014 0.000 1.091 12 Y CB 2.276 40.716 38.460 -0.033 0.000 1.182 12 Y HN -0.086 nan 8.280 nan 0.000 0.450 13 P HA 0.209 nan 4.420 nan 0.000 0.286 13 P C -1.508 175.799 177.300 0.013 0.000 1.321 13 P CA -0.188 62.869 63.100 -0.072 0.000 0.790 13 P CB 0.396 31.977 31.700 -0.199 0.000 0.897 14 N N 1.641 120.422 118.700 0.136 0.000 2.678 14 N HA 0.111 4.851 4.740 -0.000 0.000 0.231 14 N C 1.458 176.980 175.510 0.020 0.000 1.038 14 N CA -0.314 52.810 53.050 0.124 0.000 0.932 14 N CB 0.514 39.084 38.487 0.138 0.000 1.176 14 N HN 0.340 nan 8.380 nan 0.000 0.511 15 T N -2.292 112.253 114.554 -0.014 0.000 2.951 15 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 15 T C 1.305 175.979 174.700 -0.045 0.000 1.073 15 T CA 0.898 62.963 62.100 -0.059 0.000 1.134 15 T CB -0.125 68.695 68.868 -0.080 0.000 0.884 15 T HN 0.441 nan 8.240 nan 0.000 0.479 16 D N 2.412 122.800 120.400 -0.021 0.000 2.363 16 D HA -0.038 4.602 4.640 -0.000 0.000 0.226 16 D C 1.376 177.659 176.300 -0.029 0.000 1.020 16 D CA 0.152 54.139 54.000 -0.023 0.000 0.892 16 D CB -0.632 40.161 40.800 -0.011 0.000 0.900 16 D HN 0.780 nan 8.370 nan 0.000 0.531 17 I N -5.316 115.236 120.570 -0.030 0.000 3.762 17 I HA 0.619 4.789 4.170 -0.000 0.000 0.333 17 I C 1.138 177.218 176.117 -0.062 0.000 1.566 17 I CA -0.287 60.987 61.300 -0.043 0.000 1.129 17 I CB 0.638 38.619 38.000 -0.033 0.000 1.218 17 I HN -0.025 nan 8.210 nan 0.000 0.456 18 G N 0.502 109.258 108.800 -0.074 0.000 2.176 18 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 18 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 18 G C -0.185 174.621 174.900 -0.157 0.000 0.979 18 G CA 0.155 45.194 45.100 -0.102 0.000 0.641 18 G HN 0.502 nan 8.290 nan 0.000 0.530 19 D N 2.259 122.565 120.400 -0.157 0.000 2.472 19 D HA 0.354 4.994 4.640 -0.000 0.000 0.237 19 D C -1.121 174.936 176.300 -0.405 0.000 1.141 19 D CA -0.457 53.355 54.000 -0.314 0.000 0.875 19 D CB 1.029 41.750 40.800 -0.131 0.000 1.192 19 D HN 0.300 nan 8.370 nan 0.000 0.450 20 P HA 0.037 nan 4.420 nan 0.000 0.273 20 P C -0.213 176.650 177.300 -0.729 0.000 1.250 20 P CA -0.424 62.241 63.100 -0.725 0.000 0.793 20 P CB 0.587 31.664 31.700 -1.038 0.000 1.011 21 S N 0.338 115.617 115.700 -0.701 0.000 2.930 21 S HA 0.226 4.696 4.470 -0.000 0.000 0.257 21 S C -0.453 174.022 174.600 -0.208 0.000 1.208 21 S CA -0.115 57.878 58.200 -0.346 0.000 1.233 21 S CB -1.605 61.500 63.200 -0.158 0.000 0.900 21 S HN 0.434 nan 8.310 nan 0.000 0.472 22 Y N -3.294 117.015 120.300 0.016 0.000 2.702 22 Y HA 0.556 5.106 4.550 -0.000 0.000 0.336 22 Y C -3.578 172.436 175.900 0.190 0.000 1.203 22 Y CA -3.286 54.844 58.100 0.050 0.000 1.072 22 Y CB -0.277 38.211 38.460 0.046 0.000 1.327 22 Y HN -0.184 nan 8.280 nan 0.000 0.456 23 P HA 0.182 nan 4.420 nan 0.000 0.267 23 P C -0.890 176.771 177.300 0.601 0.000 1.200 23 P CA 0.773 64.068 63.100 0.324 0.000 0.772 23 P CB 0.241 31.964 31.700 0.037 0.000 0.855 24 H N 0.747 120.131 119.070 0.524 0.000 3.042 24 H HA 0.482 5.038 4.556 -0.000 0.000 0.346 24 H C -0.842 174.683 175.328 0.329 0.000 1.294 24 H CA -1.127 55.203 56.048 0.469 0.000 1.141 24 H CB 0.598 30.559 29.762 0.332 0.000 1.872 24 H HN 0.323 nan 8.280 nan 0.000 0.541 25 I N -0.293 120.418 120.570 0.236 0.000 2.437 25 I HA 0.856 5.026 4.170 -0.000 0.000 0.298 25 I C -0.213 175.991 176.117 0.144 0.000 0.984 25 I CA -0.641 60.666 61.300 0.012 0.000 1.214 25 I CB 1.886 39.808 38.000 -0.130 0.000 1.365 25 I HN 0.750 nan 8.210 nan 0.000 0.469 26 G N 5.891 114.753 108.800 0.103 0.000 2.696 26 G HA2 0.654 4.614 3.960 -0.000 0.000 0.295 26 G HA3 0.654 4.614 3.960 -0.000 0.000 0.295 26 G C -1.344 173.614 174.900 0.097 0.000 1.398 26 G CA -0.841 44.338 45.100 0.132 0.000 0.920 26 G HN 0.658 nan 8.290 nan 0.000 0.492 27 I N 1.486 122.097 120.570 0.068 0.000 2.339 27 I HA 0.273 4.443 4.170 -0.000 0.000 0.290 27 I C -1.056 175.064 176.117 0.006 0.000 0.994 27 I CA -0.715 60.627 61.300 0.070 0.000 1.191 27 I CB 1.832 39.886 38.000 0.091 0.000 1.343 27 I HN 0.199 nan 8.210 nan 0.000 0.458 28 D N 7.823 128.269 120.400 0.076 0.000 2.381 28 D HA 0.403 5.043 4.640 -0.000 0.000 0.235 28 D C -0.368 176.008 176.300 0.126 0.000 1.068 28 D CA -0.178 53.869 54.000 0.077 0.000 0.832 28 D CB 2.109 43.025 40.800 0.192 0.000 1.101 28 D HN 0.161 nan 8.370 nan 0.000 0.515 29 I N 2.701 123.305 120.570 0.058 0.000 2.428 29 I HA 0.145 4.315 4.170 -0.000 0.000 0.279 29 I C 0.770 176.946 176.117 0.098 0.000 1.040 29 I CA -0.471 60.894 61.300 0.109 0.000 1.171 29 I CB 0.468 38.543 38.000 0.125 0.000 1.312 29 I HN 0.442 nan 8.210 nan 0.000 0.470 30 K N 1.599 122.115 120.400 0.194 0.000 3.341 30 K HA -0.185 4.135 4.320 -0.000 0.000 0.305 30 K C 0.257 176.886 176.600 0.049 0.000 1.270 30 K CA 0.861 57.272 56.287 0.207 0.000 0.897 30 K CB -1.001 31.570 32.500 0.118 0.000 1.264 30 K HN 0.594 nan 8.250 nan 0.000 0.468 31 S N -0.792 114.745 115.700 -0.270 0.000 2.537 31 S HA 0.309 4.779 4.470 -0.000 0.000 0.271 31 S C 0.336 174.227 174.600 -1.182 0.000 1.148 31 S CA -0.315 57.426 58.200 -0.765 0.000 0.868 31 S CB 2.302 65.294 63.200 -0.346 0.000 1.115 31 S HN 0.060 nan 8.310 nan 0.000 0.461 32 V N 3.817 122.872 119.914 -1.431 0.000 2.720 32 V HA 0.103 4.223 4.120 -0.000 0.000 0.256 32 V C 1.053 176.970 176.094 -0.295 0.000 1.082 32 V CA 1.494 63.372 62.300 -0.704 0.000 1.101 32 V CB -0.512 31.082 31.823 -0.381 0.000 0.693 32 V HN 0.707 nan 8.190 nan 0.000 0.479 33 R N 1.499 121.832 120.500 -0.278 0.000 2.429 33 R HA 0.214 4.554 4.340 -0.000 0.000 0.302 33 R C 0.476 176.685 176.300 -0.151 0.000 1.268 33 R CA -0.097 55.903 56.100 -0.166 0.000 1.090 33 R CB 0.182 30.392 30.300 -0.150 0.000 1.102 33 R HN 0.361 nan 8.270 nan 0.000 0.522 34 S N 2.630 118.268 115.700 -0.104 0.000 2.558 34 S HA -0.030 4.440 4.470 -0.000 0.000 0.291 34 S C 1.221 175.726 174.600 -0.159 0.000 1.306 34 S CA -0.182 57.960 58.200 -0.097 0.000 1.056 34 S CB 0.692 63.881 63.200 -0.018 0.000 0.836 34 S HN 0.440 nan 8.310 nan 0.000 0.504 35 K N 1.137 121.372 120.400 -0.274 0.000 2.217 35 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 35 K C 0.421 176.819 176.600 -0.337 0.000 1.051 35 K CA 0.914 56.929 56.287 -0.453 0.000 0.952 35 K CB -0.104 31.738 32.500 -1.096 0.000 0.736 35 K HN 0.452 nan 8.250 nan 0.000 0.453 36 K N 0.216 120.494 120.400 -0.202 0.000 2.557 36 K HA 0.186 4.506 4.320 -0.000 0.000 0.257 36 K C -1.352 175.262 176.600 0.022 0.000 0.933 36 K CA -0.290 55.974 56.287 -0.038 0.000 0.820 36 K CB 1.675 34.206 32.500 0.052 0.000 1.330 36 K HN 0.048 nan 8.250 nan 0.000 0.432 37 T N -0.256 114.335 114.554 0.061 0.000 2.887 37 T HA 0.943 5.293 4.350 -0.000 0.000 0.292 37 T C -1.076 173.718 174.700 0.157 0.000 1.087 37 T CA -0.784 61.391 62.100 0.125 0.000 1.009 37 T CB 1.819 70.746 68.868 0.099 0.000 1.203 37 T HN 0.643 nan 8.240 nan 0.000 0.518 38 A N 1.020 123.971 122.820 0.219 0.000 2.515 38 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 38 A C -0.452 177.321 177.584 0.315 0.000 1.059 38 A CA -1.051 51.118 52.037 0.219 0.000 0.698 38 A CB 1.510 20.599 19.000 0.148 0.000 1.289 38 A HN 1.090 nan 8.150 nan 0.000 0.404 39 K N 0.612 121.140 120.400 0.214 0.000 2.489 39 K HA 0.160 4.480 4.320 -0.000 0.000 0.278 39 K C -1.124 175.628 176.600 0.253 0.000 1.000 39 K CA 0.335 56.674 56.287 0.086 0.000 1.012 39 K CB 0.372 32.635 32.500 -0.395 0.000 0.903 39 K HN 0.639 nan 8.250 nan 0.000 0.485 40 W N 4.799 126.162 121.300 0.104 0.000 2.554 40 W HA 0.314 4.974 4.660 -0.000 0.000 0.324 40 W C -1.337 175.247 176.519 0.109 0.000 1.018 40 W CA -1.180 56.230 57.345 0.109 0.000 1.243 40 W CB 0.483 30.017 29.460 0.124 0.000 1.345 40 W HN 0.588 nan 8.180 nan 0.000 0.441 41 N N 6.320 125.018 118.700 -0.002 0.000 3.124 41 N HA 0.050 4.790 4.740 -0.000 0.000 0.284 41 N C 0.595 175.891 175.510 -0.355 0.000 1.209 41 N CA -0.254 52.704 53.050 -0.153 0.000 1.149 41 N CB 0.306 38.782 38.487 -0.017 0.000 1.434 41 N HN 0.316 nan 8.380 nan 0.000 0.529 42 M N 1.460 120.567 119.600 -0.822 0.000 2.249 42 M HA -0.019 4.461 4.480 -0.000 0.000 0.340 42 M C -0.599 175.457 176.300 -0.406 0.000 1.166 42 M CA 0.734 55.486 55.300 -0.913 0.000 1.115 42 M CB 0.401 32.206 32.600 -1.324 0.000 1.606 42 M HN 0.395 nan 8.290 nan 0.000 0.448 43 Q N 3.854 123.426 119.800 -0.381 0.000 2.381 43 Q HA 0.252 4.591 4.340 -0.000 0.000 0.263 43 Q C -0.710 175.140 176.000 -0.250 0.000 1.030 43 Q CA -0.648 54.882 55.803 -0.454 0.000 0.772 43 Q CB 1.049 29.262 28.738 -0.875 0.000 1.232 43 Q HN 0.601 nan 8.270 nan 0.000 0.476 44 N N 1.268 119.877 118.700 -0.152 0.000 2.440 44 N HA 0.025 4.765 4.740 -0.000 0.000 0.265 44 N C 0.795 176.275 175.510 -0.050 0.000 1.239 44 N CA 1.772 54.787 53.050 -0.058 0.000 0.909 44 N CB 0.637 39.091 38.487 -0.056 0.000 1.066 44 N HN 0.904 nan 8.380 nan 0.000 0.474 45 G N 2.281 111.086 108.800 0.008 0.000 2.176 45 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.253 45 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.253 45 G C 0.143 175.043 174.900 0.001 0.000 0.979 45 G CA 0.465 45.573 45.100 0.013 0.000 0.641 45 G HN 0.721 nan 8.290 nan 0.000 0.530 46 K N 0.246 120.630 120.400 -0.026 0.000 2.156 46 K HA 0.662 4.982 4.320 -0.000 0.000 0.254 46 K C 0.338 177.007 176.600 0.115 0.000 0.950 46 K CA -0.773 55.499 56.287 -0.025 0.000 0.849 46 K CB 1.791 34.154 32.500 -0.228 0.000 1.100 46 K HN 0.002 nan 8.250 nan 0.000 0.434 47 V N 3.031 122.997 119.914 0.086 0.000 2.470 47 V HA 0.306 4.426 4.120 -0.000 0.000 0.276 47 V C 0.699 176.758 176.094 -0.059 0.000 1.040 47 V CA -0.021 62.271 62.300 -0.013 0.000 1.008 47 V CB 0.790 32.605 31.823 -0.013 0.000 0.990 47 V HN 0.911 nan 8.190 nan 0.000 0.477 48 G N 3.394 111.817 108.800 -0.627 0.000 2.537 48 G HA2 0.706 4.666 3.960 -0.000 0.000 0.323 48 G HA3 0.706 4.666 3.960 -0.000 0.000 0.323 48 G C -0.760 173.510 174.900 -1.049 0.000 1.207 48 G CA -0.481 43.981 45.100 -1.064 0.000 0.976 48 G HN 0.575 nan 8.290 nan 0.000 0.487 49 T N -0.137 114.068 114.554 -0.581 0.000 2.881 49 T HA 0.667 5.017 4.350 -0.000 0.000 0.290 49 T C -0.313 174.140 174.700 -0.412 0.000 1.000 49 T CA -0.128 61.728 62.100 -0.407 0.000 0.978 49 T CB 1.656 70.333 68.868 -0.318 0.000 0.997 49 T HN 0.956 nan 8.240 nan 0.000 0.443 50 A N 2.958 125.397 122.820 -0.636 0.000 2.350 50 A HA 0.798 5.117 4.320 -0.000 0.000 0.324 50 A C -0.954 176.189 177.584 -0.735 0.000 1.118 50 A CA -0.735 50.883 52.037 -0.698 0.000 0.783 50 A CB 0.847 19.280 19.000 -0.945 0.000 1.236 50 A HN 0.878 nan 8.150 nan 0.000 0.457 51 H N 1.098 120.064 119.070 -0.173 0.000 2.600 51 H HA 0.583 5.139 4.556 -0.000 0.000 0.357 51 H C -1.450 173.857 175.328 -0.036 0.000 1.106 51 H CA -0.357 55.641 56.048 -0.085 0.000 1.193 51 H CB 1.671 31.398 29.762 -0.059 0.000 1.594 51 H HN 0.492 nan 8.280 nan 0.000 0.526 52 I N 4.324 124.961 120.570 0.112 0.000 2.498 52 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 52 I C -0.032 176.173 176.117 0.146 0.000 1.032 52 I CA -0.484 60.903 61.300 0.145 0.000 1.073 52 I CB 1.910 40.011 38.000 0.169 0.000 1.251 52 I HN 0.437 nan 8.210 nan 0.000 0.426 53 I N 2.927 123.558 120.570 0.102 0.000 2.802 53 I HA 0.738 4.908 4.170 -0.000 0.000 0.298 53 I C -1.726 174.328 176.117 -0.105 0.000 1.176 53 I CA -1.027 60.254 61.300 -0.032 0.000 1.025 53 I CB 2.516 40.489 38.000 -0.045 0.000 1.243 53 I HN 0.599 nan 8.210 nan 0.000 0.424 54 Y N 3.801 123.790 120.300 -0.519 0.000 2.558 54 Y HA 0.580 5.130 4.550 -0.000 0.000 0.333 54 Y C -1.900 173.735 175.900 -0.442 0.000 1.125 54 Y CA -0.638 57.131 58.100 -0.552 0.000 1.039 54 Y CB 1.997 39.869 38.460 -0.981 0.000 1.331 54 Y HN 0.983 nan 8.280 nan 0.000 0.456 55 N N -0.180 117.915 118.700 -1.007 0.000 2.396 55 N HA 0.333 5.073 4.740 -0.000 0.000 0.275 55 N C -0.695 174.317 175.510 -0.831 0.000 1.218 55 N CA -0.240 52.418 53.050 -0.653 0.000 0.812 55 N CB 1.721 40.005 38.487 -0.338 0.000 1.592 55 N HN 0.441 nan 8.380 nan 0.000 0.480 56 S N -0.464 115.056 115.700 -0.300 0.000 2.561 56 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 56 S C 1.172 175.710 174.600 -0.103 0.000 0.977 56 S CA 0.495 58.637 58.200 -0.096 0.000 0.926 56 S CB -0.413 62.853 63.200 0.110 0.000 0.769 56 S HN 0.366 nan 8.310 nan 0.000 0.533 57 V N 2.299 122.125 119.914 -0.148 0.000 2.302 57 V HA -0.057 4.063 4.120 -0.000 0.000 0.243 57 V C 2.160 178.179 176.094 -0.124 0.000 1.036 57 V CA 1.869 64.106 62.300 -0.105 0.000 1.020 57 V CB -0.548 31.217 31.823 -0.097 0.000 0.657 57 V HN 0.421 nan 8.190 nan 0.000 0.453 58 D N -0.363 119.923 120.400 -0.191 0.000 2.249 58 D HA 0.011 4.651 4.640 -0.000 0.000 0.205 58 D C 0.846 177.037 176.300 -0.181 0.000 0.962 58 D CA 0.259 54.156 54.000 -0.171 0.000 0.860 58 D CB -0.124 40.566 40.800 -0.184 0.000 0.955 58 D HN 0.425 nan 8.370 nan 0.000 0.505 59 K N 0.130 120.355 120.400 -0.293 0.000 3.244 59 K HA -0.231 4.089 4.320 -0.000 0.000 0.270 59 K C 0.115 176.701 176.600 -0.024 0.000 1.016 59 K CA 0.268 56.475 56.287 -0.134 0.000 0.754 59 K CB -1.316 31.190 32.500 0.010 0.000 1.326 59 K HN 0.134 nan 8.250 nan 0.000 0.465 60 R N 1.420 121.855 120.500 -0.108 0.000 2.502 60 R HA 0.305 4.645 4.340 -0.000 0.000 0.298 60 R C -1.360 175.036 176.300 0.160 0.000 1.018 60 R CA -0.912 55.204 56.100 0.028 0.000 0.899 60 R CB 0.922 31.199 30.300 -0.038 0.000 1.181 60 R HN 0.132 nan 8.270 nan 0.000 0.444 61 L N 3.246 124.657 121.223 0.314 0.000 2.281 61 L HA 0.448 4.788 4.340 -0.000 0.000 0.285 61 L C -1.108 175.898 176.870 0.228 0.000 1.074 61 L CA 0.590 55.636 54.840 0.343 0.000 0.817 61 L CB 1.511 43.786 42.059 0.360 0.000 1.168 61 L HN 0.570 nan 8.230 nan 0.000 0.434 62 S N 3.365 119.167 115.700 0.171 0.000 2.548 62 S HA 0.967 5.437 4.470 -0.000 0.000 0.286 62 S C -0.902 173.774 174.600 0.127 0.000 1.098 62 S CA -0.374 57.901 58.200 0.125 0.000 0.930 62 S CB 1.876 65.117 63.200 0.068 0.000 1.070 62 S HN 0.922 nan 8.310 nan 0.000 0.480 63 A N 1.601 124.483 122.820 0.105 0.000 2.539 63 A HA 0.882 5.202 4.320 -0.000 0.000 0.296 63 A C -1.513 176.099 177.584 0.046 0.000 1.073 63 A CA -0.647 51.440 52.037 0.083 0.000 0.700 63 A CB 1.359 20.410 19.000 0.086 0.000 1.296 63 A HN 0.625 nan 8.150 nan 0.000 0.405 64 V N 0.792 120.728 119.914 0.036 0.000 2.760 64 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 64 V C -0.797 175.273 176.094 -0.039 0.000 1.077 64 V CA -0.633 61.683 62.300 0.028 0.000 0.910 64 V CB 1.616 33.486 31.823 0.079 0.000 1.008 64 V HN 1.028 nan 8.190 nan 0.000 0.424 65 V N 3.922 123.786 119.914 -0.083 0.000 2.789 65 V HA 0.962 5.082 4.120 -0.000 0.000 0.311 65 V C -0.358 175.699 176.094 -0.062 0.000 1.073 65 V CA 0.273 62.476 62.300 -0.162 0.000 0.921 65 V CB 2.402 34.001 31.823 -0.374 0.000 1.009 65 V HN 1.223 nan 8.190 nan 0.000 0.426 66 S N 5.096 120.728 115.700 -0.113 0.000 2.638 66 S HA 0.806 5.276 4.470 -0.000 0.000 0.274 66 S C -1.672 172.762 174.600 -0.276 0.000 1.157 66 S CA -0.686 57.475 58.200 -0.065 0.000 0.826 66 S CB 1.844 65.056 63.200 0.019 0.000 1.139 66 S HN 0.633 nan 8.310 nan 0.000 0.474 67 Y N -0.131 120.224 120.300 0.091 0.000 2.570 67 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 67 Y C -2.579 173.337 175.900 0.025 0.000 1.014 67 Y CA -2.312 55.810 58.100 0.037 0.000 1.063 67 Y CB 1.153 39.639 38.460 0.044 0.000 1.272 67 Y HN 0.472 nan 8.280 nan 0.000 0.477 68 P HA 0.015 nan 4.420 nan 0.000 0.266 68 P C -0.270 177.091 177.300 0.102 0.000 1.195 68 P CA 0.579 63.743 63.100 0.106 0.000 0.768 68 P CB 0.338 32.084 31.700 0.077 0.000 0.838 69 N N -1.804 116.938 118.700 0.071 0.000 2.828 69 N HA -0.201 4.539 4.740 -0.000 0.000 0.248 69 N C -0.128 175.420 175.510 0.064 0.000 1.044 69 N CA 1.558 54.640 53.050 0.053 0.000 0.851 69 N CB -1.505 37.002 38.487 0.033 0.000 1.136 69 N HN 0.594 nan 8.380 nan 0.000 0.572 70 A N -0.128 122.753 122.820 0.100 0.000 2.423 70 A HA 0.594 4.914 4.320 -0.000 0.000 0.304 70 A C -0.354 177.296 177.584 0.110 0.000 1.104 70 A CA -0.635 51.471 52.037 0.115 0.000 0.757 70 A CB 1.520 20.633 19.000 0.188 0.000 1.313 70 A HN 0.014 nan 8.150 nan 0.000 0.423 71 D N 0.912 121.370 120.400 0.097 0.000 2.361 71 D HA 0.369 5.009 4.640 -0.000 0.000 0.239 71 D C 0.405 176.776 176.300 0.118 0.000 1.200 71 D CA 0.580 54.633 54.000 0.088 0.000 0.915 71 D CB 0.888 41.730 40.800 0.071 0.000 1.170 71 D HN 0.377 nan 8.370 nan 0.000 0.444 72 S N -0.468 115.289 115.700 0.096 0.000 2.693 72 S HA 0.682 5.152 4.470 -0.000 0.000 0.276 72 S C -0.119 174.548 174.600 0.112 0.000 1.192 72 S CA -0.785 57.474 58.200 0.099 0.000 0.994 72 S CB 1.550 64.789 63.200 0.066 0.000 1.012 72 S HN 0.548 nan 8.310 nan 0.000 0.550 73 A N 0.838 123.726 122.820 0.113 0.000 2.401 73 A HA 0.805 5.125 4.320 -0.000 0.000 0.310 73 A C -0.338 177.279 177.584 0.054 0.000 1.075 73 A CA -0.628 51.473 52.037 0.107 0.000 0.746 73 A CB 1.770 20.875 19.000 0.176 0.000 1.277 73 A HN 0.625 nan 8.150 nan 0.000 0.425 74 T N 0.120 114.709 114.554 0.059 0.000 2.900 74 T HA 0.630 4.980 4.350 -0.000 0.000 0.303 74 T C -1.763 172.977 174.700 0.066 0.000 1.142 74 T CA -0.342 61.788 62.100 0.050 0.000 1.007 74 T CB 1.419 70.316 68.868 0.047 0.000 1.156 74 T HN 1.580 nan 8.240 nan 0.000 0.490 75 V N 2.659 122.616 119.914 0.072 0.000 2.971 75 V HA 0.878 4.998 4.120 -0.000 0.000 0.309 75 V C -1.174 174.987 176.094 0.112 0.000 1.130 75 V CA -0.261 62.096 62.300 0.095 0.000 0.964 75 V CB 2.568 34.451 31.823 0.101 0.000 1.029 75 V HN 1.040 nan 8.190 nan 0.000 0.427 76 S N 4.167 119.947 115.700 0.133 0.000 2.546 76 S HA 0.774 5.244 4.470 -0.000 0.000 0.274 76 S C -2.021 172.725 174.600 0.243 0.000 1.121 76 S CA -0.439 57.855 58.200 0.158 0.000 0.887 76 S CB 1.858 65.121 63.200 0.104 0.000 1.094 76 S HN 0.835 nan 8.310 nan 0.000 0.474 77 Y N 1.452 121.806 120.300 0.090 0.000 2.441 77 Y HA 0.325 4.875 4.550 -0.000 0.000 0.334 77 Y C -1.607 174.354 175.900 0.101 0.000 1.061 77 Y CA -1.019 57.135 58.100 0.089 0.000 1.032 77 Y CB 1.200 39.718 38.460 0.096 0.000 1.266 77 Y HN 0.583 nan 8.280 nan 0.000 0.441 78 D N 5.428 125.544 120.400 -0.473 0.000 2.339 78 D HA 0.357 4.997 4.640 -0.000 0.000 0.256 78 D C -0.970 175.025 176.300 -0.507 0.000 1.214 78 D CA 0.507 54.291 54.000 -0.360 0.000 0.877 78 D CB 1.752 42.397 40.800 -0.258 0.000 1.111 78 D HN 0.336 nan 8.370 nan 0.000 0.478 79 V N 2.604 122.435 119.914 -0.139 0.000 2.852 79 V HA 0.093 4.213 4.120 -0.000 0.000 0.300 79 V C -1.564 174.625 176.094 0.160 0.000 1.205 79 V CA -0.883 61.416 62.300 -0.002 0.000 0.940 79 V CB 2.473 34.376 31.823 0.133 0.000 1.047 79 V HN 0.321 nan 8.190 nan 0.000 0.429 80 D N 5.413 125.885 120.400 0.121 0.000 2.393 80 D HA 0.253 4.893 4.640 -0.000 0.000 0.232 80 D C 1.125 177.515 176.300 0.150 0.000 1.192 80 D CA 0.041 54.144 54.000 0.173 0.000 0.882 80 D CB 1.200 42.062 40.800 0.102 0.000 1.038 80 D HN 0.616 nan 8.370 nan 0.000 0.499 81 L N 2.605 123.929 121.223 0.168 0.000 2.353 81 L HA -0.121 4.219 4.340 -0.000 0.000 0.220 81 L C 1.423 178.330 176.870 0.062 0.000 1.133 81 L CA 0.676 55.534 54.840 0.029 0.000 0.798 81 L CB 0.040 41.966 42.059 -0.222 0.000 0.922 81 L HN 0.314 nan 8.230 nan 0.000 0.445 82 D N -0.270 120.190 120.400 0.099 0.000 2.312 82 D HA -0.111 4.529 4.640 -0.000 0.000 0.211 82 D C 1.462 177.728 176.300 -0.056 0.000 0.964 82 D CA 0.748 54.757 54.000 0.014 0.000 0.877 82 D CB -0.077 40.728 40.800 0.009 0.000 0.924 82 D HN 0.300 nan 8.370 nan 0.000 0.515 83 N N -0.475 118.222 118.700 -0.005 0.000 2.353 83 N HA 0.002 4.742 4.740 -0.000 0.000 0.185 83 N C 1.454 176.968 175.510 0.008 0.000 1.098 83 N CA 0.106 53.148 53.050 -0.014 0.000 0.872 83 N CB 0.988 39.480 38.487 0.008 0.000 0.970 83 N HN 0.078 nan 8.380 nan 0.000 0.467 84 V N -0.263 119.666 119.914 0.025 0.000 2.911 84 V HA 0.266 4.386 4.120 -0.000 0.000 0.237 84 V C 0.814 176.929 176.094 0.035 0.000 1.156 84 V CA 0.395 62.720 62.300 0.042 0.000 1.180 84 V CB 0.469 32.332 31.823 0.067 0.000 0.932 84 V HN -0.001 nan 8.190 nan 0.000 0.483 85 L N 1.859 123.102 121.223 0.033 0.000 2.352 85 L HA 0.458 4.798 4.340 -0.000 0.000 0.269 85 L C -2.120 174.773 176.870 0.038 0.000 1.034 85 L CA -1.764 53.101 54.840 0.041 0.000 0.806 85 L CB 1.384 43.471 42.059 0.047 0.000 1.244 85 L HN 0.136 nan 8.230 nan 0.000 0.447 86 P HA -0.009 nan 4.420 nan 0.000 0.274 86 P C 0.102 177.482 177.300 0.133 0.000 1.260 86 P CA -0.279 62.872 63.100 0.085 0.000 0.793 86 P CB 0.723 32.488 31.700 0.109 0.000 1.048 87 E N -0.148 120.164 120.200 0.187 0.000 2.110 87 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 87 E C -0.368 176.330 176.600 0.164 0.000 0.988 87 E CA 0.877 57.438 56.400 0.268 0.000 0.804 87 E CB -0.001 29.945 29.700 0.410 0.000 0.745 87 E HN 0.401 nan 8.360 nan 0.000 0.458 88 W N 0.537 121.955 121.300 0.198 0.000 2.573 88 W HA 0.411 5.071 4.660 0.000 0.000 0.326 88 W C -0.525 176.042 176.519 0.080 0.000 1.049 88 W CA -0.855 56.568 57.345 0.129 0.000 1.220 88 W CB 1.705 31.185 29.460 0.033 0.000 1.373 88 W HN -0.139 nan 8.180 nan 0.000 0.507 89 V N 0.218 120.310 119.914 0.296 0.000 3.167 89 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 89 V C -0.611 175.549 176.094 0.110 0.000 1.207 89 V CA -1.822 60.564 62.300 0.143 0.000 1.059 89 V CB 2.070 33.927 31.823 0.057 0.000 1.079 89 V HN 0.573 nan 8.190 nan 0.000 0.446 90 R N 0.158 120.667 120.500 0.015 0.000 2.787 90 R HA 0.859 5.199 4.340 -0.000 0.000 0.271 90 R C -1.016 175.160 176.300 -0.207 0.000 0.993 90 R CA -0.587 55.487 56.100 -0.043 0.000 0.993 90 R CB 2.215 32.489 30.300 -0.044 0.000 1.155 90 R HN 0.988 nan 8.270 nan 0.000 0.486 91 V N -1.365 118.401 119.914 -0.247 0.000 2.715 91 V HA 0.999 5.119 4.120 -0.000 0.000 0.310 91 V C -0.091 175.810 176.094 -0.322 0.000 1.054 91 V CA -0.436 61.601 62.300 -0.439 0.000 0.928 91 V CB 1.683 33.227 31.823 -0.465 0.000 1.007 91 V HN 0.906 nan 8.190 nan 0.000 0.437 92 G N 2.324 110.621 108.800 -0.839 0.000 2.645 92 G HA2 0.670 4.630 3.960 -0.000 0.000 0.292 92 G HA3 0.670 4.630 3.960 -0.000 0.000 0.292 92 G C -1.879 172.492 174.900 -0.880 0.000 1.415 92 G CA -1.032 43.583 45.100 -0.808 0.000 0.785 92 G HN 0.898 nan 8.290 nan 0.000 0.483 93 L N 0.442 121.274 121.223 -0.652 0.000 2.362 93 L HA 0.779 5.119 4.340 -0.000 0.000 0.271 93 L C 0.024 176.839 176.870 -0.092 0.000 1.002 93 L CA -0.844 53.704 54.840 -0.487 0.000 0.818 93 L CB 2.182 43.726 42.059 -0.859 0.000 1.298 93 L HN 0.543 nan 8.230 nan 0.000 0.420 94 S N 1.195 116.852 115.700 -0.072 0.000 2.570 94 S HA 0.963 5.433 4.470 -0.000 0.000 0.286 94 S C -1.182 173.324 174.600 -0.156 0.000 1.099 94 S CA -0.176 57.949 58.200 -0.125 0.000 0.913 94 S CB 2.039 65.076 63.200 -0.272 0.000 1.085 94 S HN 0.810 nan 8.310 nan 0.000 0.480 95 A N 1.575 124.314 122.820 -0.135 0.000 2.599 95 A HA 0.897 5.217 4.320 -0.000 0.000 0.290 95 A C -0.884 176.655 177.584 -0.076 0.000 1.101 95 A CA -0.366 51.614 52.037 -0.095 0.000 0.674 95 A CB 1.165 20.117 19.000 -0.078 0.000 1.277 95 A HN 1.613 nan 8.150 nan 0.000 0.419 96 S N -0.796 114.879 115.700 -0.042 0.000 2.596 96 S HA 0.914 5.384 4.470 -0.000 0.000 0.270 96 S C -0.450 174.147 174.600 -0.004 0.000 1.155 96 S CA 0.123 58.304 58.200 -0.032 0.000 0.827 96 S CB 1.444 64.622 63.200 -0.037 0.000 1.130 96 S HN 2.239 nan 8.310 nan 0.000 0.467 97 T N -1.995 112.555 114.554 -0.006 0.000 2.887 97 T HA 0.922 5.272 4.350 -0.000 0.000 0.292 97 T C 0.361 175.056 174.700 -0.009 0.000 1.087 97 T CA -0.218 61.886 62.100 0.008 0.000 1.009 97 T CB 1.256 70.133 68.868 0.016 0.000 1.203 97 T HN 1.313 nan 8.240 nan 0.000 0.518 98 G N -0.311 108.484 108.800 -0.008 0.000 3.366 98 G HA2 0.470 4.430 3.960 -0.000 0.000 0.179 98 G HA3 0.470 4.430 3.960 -0.000 0.000 0.179 98 G C 0.481 175.354 174.900 -0.045 0.000 1.143 98 G CA -0.706 44.377 45.100 -0.029 0.000 0.810 98 G HN 0.688 nan 8.290 nan 0.000 0.697 99 L N -0.298 120.882 121.223 -0.072 0.000 2.179 99 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 99 L C 0.608 177.333 176.870 -0.242 0.000 1.096 99 L CA 0.545 55.286 54.840 -0.165 0.000 0.779 99 L CB -0.231 41.703 42.059 -0.209 0.000 0.922 99 L HN 0.233 nan 8.230 nan 0.000 0.443 100 Y N 0.520 120.753 120.300 -0.111 0.000 2.354 100 Y HA 0.358 4.908 4.550 0.000 0.000 0.322 100 Y C 0.345 176.230 175.900 -0.026 0.000 1.253 100 Y CA -0.588 57.480 58.100 -0.053 0.000 1.272 100 Y CB 0.925 39.334 38.460 -0.084 0.000 1.255 100 Y HN -0.052 nan 8.280 nan 0.000 0.500 101 K N 0.303 120.813 120.400 0.183 0.000 2.555 101 K HA 0.707 5.027 4.320 -0.000 0.000 0.279 101 K C -1.857 174.811 176.600 0.113 0.000 0.986 101 K CA -1.050 55.301 56.287 0.106 0.000 0.880 101 K CB 3.124 35.657 32.500 0.056 0.000 1.474 101 K HN 0.755 nan 8.250 nan 0.000 0.433 102 E N -0.037 120.215 120.200 0.087 0.000 2.409 102 E HA 0.170 4.520 4.350 -0.000 0.000 0.280 102 E C -1.281 175.362 176.600 0.072 0.000 1.079 102 E CA -0.990 55.463 56.400 0.089 0.000 0.840 102 E CB 1.431 31.198 29.700 0.111 0.000 1.309 102 E HN 0.736 nan 8.360 nan 0.000 0.447 103 T N 0.201 114.801 114.554 0.076 0.000 2.918 103 T HA 0.330 4.680 4.350 -0.000 0.000 0.302 103 T C -0.007 174.748 174.700 0.091 0.000 1.045 103 T CA -0.647 61.495 62.100 0.070 0.000 1.114 103 T CB 0.317 69.228 68.868 0.071 0.000 0.965 103 T HN 0.448 nan 8.240 nan 0.000 0.540 104 N N 2.364 121.103 118.700 0.066 0.000 2.844 104 N HA 0.202 4.942 4.740 -0.000 0.000 0.268 104 N C -0.950 174.592 175.510 0.052 0.000 1.574 104 N CA -0.375 52.718 53.050 0.071 0.000 0.838 104 N CB 1.389 39.888 38.487 0.020 0.000 1.177 104 N HN 0.652 nan 8.380 nan 0.000 0.495 105 T N 1.482 116.098 114.554 0.104 0.000 2.771 105 T HA 0.407 4.757 4.350 -0.000 0.000 0.291 105 T C 0.618 175.396 174.700 0.131 0.000 0.954 105 T CA -0.302 61.846 62.100 0.079 0.000 1.045 105 T CB 1.376 70.300 68.868 0.093 0.000 0.917 105 T HN 0.091 nan 8.240 nan 0.000 0.484 106 I N 4.366 124.959 120.570 0.038 0.000 2.321 106 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 106 I C 0.910 177.145 176.117 0.197 0.000 0.998 106 I CA -0.494 60.870 61.300 0.108 0.000 1.227 106 I CB 1.324 39.271 38.000 -0.088 0.000 1.368 106 I HN 0.662 nan 8.210 nan 0.000 0.466 107 L N 4.166 125.578 121.223 0.315 0.000 2.463 107 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 107 L C 0.626 177.785 176.870 0.481 0.000 1.088 107 L CA 0.423 55.474 54.840 0.352 0.000 0.849 107 L CB 0.084 42.278 42.059 0.224 0.000 1.012 107 L HN 0.774 nan 8.230 nan 0.000 0.468 108 S N -2.159 113.852 115.700 0.518 0.000 2.547 108 S HA 0.503 4.973 4.470 -0.000 0.000 0.270 108 S C -2.128 172.890 174.600 0.697 0.000 1.150 108 S CA -0.709 57.809 58.200 0.529 0.000 0.850 108 S CB 2.301 65.697 63.200 0.327 0.000 1.118 108 S HN 0.148 nan 8.310 nan 0.000 0.461 109 W N 2.631 124.232 121.300 0.500 0.000 3.405 109 W HA 0.679 5.339 4.660 -0.000 0.000 0.329 109 W C -1.224 175.583 176.519 0.479 0.000 1.142 109 W CA -0.271 57.384 57.345 0.517 0.000 1.235 109 W CB 1.604 31.418 29.460 0.590 0.000 1.341 109 W HN 1.259 nan 8.180 nan 0.000 0.481 110 S N 4.588 120.470 115.700 0.304 0.000 2.599 110 S HA 0.903 5.373 4.470 -0.000 0.000 0.294 110 S C -1.587 172.803 174.600 -0.350 0.000 1.094 110 S CA -0.616 57.502 58.200 -0.137 0.000 0.931 110 S CB 2.770 65.971 63.200 0.002 0.000 1.093 110 S HN 0.642 nan 8.310 nan 0.000 0.488 111 F N 0.411 119.756 119.950 -1.009 0.000 2.628 111 F HA 0.643 5.170 4.527 0.000 0.000 0.309 111 F C -1.355 174.090 175.800 -0.591 0.000 1.108 111 F CA 0.008 57.486 58.000 -0.870 0.000 0.971 111 F CB 2.066 40.196 39.000 -1.450 0.000 1.279 111 F HN 0.765 nan 8.300 nan 0.000 0.441 112 T N 3.478 117.436 114.554 -0.993 0.000 2.921 112 T HA 0.532 4.882 4.350 -0.000 0.000 0.297 112 T C -1.345 172.857 174.700 -0.829 0.000 1.013 112 T CA -0.746 60.982 62.100 -0.620 0.000 0.990 112 T CB 1.611 70.336 68.868 -0.238 0.000 1.023 112 T HN 0.605 nan 8.240 nan 0.000 0.447 113 S N 2.608 118.044 115.700 -0.440 0.000 2.513 113 S HA 0.743 5.213 4.470 -0.000 0.000 0.299 113 S C -1.305 173.279 174.600 -0.026 0.000 1.087 113 S CA -0.787 57.336 58.200 -0.129 0.000 1.012 113 S CB 0.659 63.948 63.200 0.148 0.000 1.044 113 S HN 0.598 nan 8.310 nan 0.000 0.485 114 K N 3.087 123.486 120.400 -0.002 0.000 2.464 114 K HA 0.559 4.879 4.320 -0.000 0.000 0.253 114 K C -1.547 175.040 176.600 -0.021 0.000 0.933 114 K CA -0.653 55.624 56.287 -0.018 0.000 0.801 114 K CB 1.980 34.454 32.500 -0.043 0.000 1.271 114 K HN 0.525 nan 8.250 nan 0.000 0.430 115 L N 2.949 124.143 121.223 -0.048 0.000 2.372 115 L HA 0.440 4.780 4.340 -0.000 0.000 0.274 115 L C -0.659 176.161 176.870 -0.084 0.000 0.988 115 L CA -0.786 53.998 54.840 -0.094 0.000 0.833 115 L CB 1.576 43.533 42.059 -0.170 0.000 1.236 115 L HN 0.370 nan 8.230 nan 0.000 0.410 116 K N 2.643 122.993 120.400 -0.084 0.000 2.293 116 K HA 0.422 4.742 4.320 -0.000 0.000 0.267 116 K C -0.114 176.436 176.600 -0.083 0.000 1.010 116 K CA -0.357 55.888 56.287 -0.070 0.000 0.875 116 K CB 2.119 34.582 32.500 -0.061 0.000 1.106 116 K HN 0.674 nan 8.250 nan 0.000 0.450 117 S N 1.092 116.747 115.700 -0.075 0.000 2.713 117 S HA 0.123 4.593 4.470 -0.000 0.000 0.277 117 S C 0.940 175.505 174.600 -0.059 0.000 1.168 117 S CA -0.686 57.466 58.200 -0.080 0.000 0.994 117 S CB 0.700 63.856 63.200 -0.072 0.000 1.054 117 S HN 0.724 nan 8.310 nan 0.000 0.555 118 N N 0.155 118.823 118.700 -0.054 0.000 2.398 118 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 118 N C 0.468 175.958 175.510 -0.034 0.000 1.122 118 N CA 0.322 53.346 53.050 -0.042 0.000 0.866 118 N CB -0.666 37.798 38.487 -0.038 0.000 0.970 118 N HN 0.666 nan 8.380 nan 0.000 0.462 119 S N 0.301 115.986 115.700 -0.026 0.000 2.579 119 S HA 0.007 4.477 4.470 -0.000 0.000 0.275 119 S C 1.758 176.337 174.600 -0.034 0.000 1.345 119 S CA 0.212 58.406 58.200 -0.011 0.000 1.031 119 S CB 0.891 64.103 63.200 0.020 0.000 0.892 119 S HN 0.431 nan 8.310 nan 0.000 0.529 120 T N 0.971 115.490 114.554 -0.060 0.000 2.656 120 T HA -0.342 4.008 4.350 -0.000 0.000 0.262 120 T C 0.596 175.127 174.700 -0.282 0.000 1.070 120 T CA 2.139 64.132 62.100 -0.179 0.000 1.160 120 T CB -1.507 67.223 68.868 -0.230 0.000 0.855 120 T HN 0.886 nan 8.240 nan 0.000 0.456 121 H N 1.851 120.911 119.070 -0.016 0.000 2.680 121 H HA 0.373 4.929 4.556 -0.000 0.000 0.260 121 H C 1.296 176.612 175.328 -0.020 0.000 1.328 121 H CA -0.144 55.895 56.048 -0.015 0.000 1.269 121 H CB 0.837 30.594 29.762 -0.009 0.000 1.446 121 H HN 0.521 nan 8.280 nan 0.000 0.527 122 E N 1.848 122.071 120.200 0.039 0.000 2.318 122 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 122 E C -0.205 176.393 176.600 -0.002 0.000 0.998 122 E CA 0.318 56.718 56.400 0.001 0.000 0.859 122 E CB 0.371 30.052 29.700 -0.031 0.000 0.812 122 E HN 0.382 nan 8.360 nan 0.000 0.492 123 T N 1.661 116.222 114.554 0.011 0.000 2.867 123 T HA 0.499 4.849 4.350 -0.000 0.000 0.282 123 T C -0.174 174.529 174.700 0.006 0.000 1.000 123 T CA -0.841 61.257 62.100 -0.004 0.000 1.042 123 T CB 1.212 70.074 68.868 -0.011 0.000 0.973 123 T HN 0.015 nan 8.240 nan 0.000 0.465 124 N N 0.726 119.423 118.700 -0.005 0.000 2.249 124 N HA 0.674 5.414 4.740 -0.000 0.000 0.296 124 N C -1.273 174.247 175.510 0.017 0.000 1.051 124 N CA -0.685 52.373 53.050 0.014 0.000 0.815 124 N CB 2.594 41.085 38.487 0.007 0.000 1.487 124 N HN 0.838 nan 8.380 nan 0.000 0.475 125 A N 1.162 124.007 122.820 0.043 0.000 2.594 125 A HA 0.696 5.016 4.320 -0.000 0.000 0.295 125 A C -1.865 175.776 177.584 0.094 0.000 1.071 125 A CA -0.556 51.508 52.037 0.045 0.000 0.685 125 A CB 1.665 20.672 19.000 0.013 0.000 1.285 125 A HN 0.512 nan 8.150 nan 0.000 0.405 126 L N 1.247 122.537 121.223 0.111 0.000 2.410 126 L HA 0.838 5.178 4.340 -0.000 0.000 0.270 126 L C -0.995 175.943 176.870 0.113 0.000 0.983 126 L CA -0.099 54.838 54.840 0.162 0.000 0.822 126 L CB 1.929 44.145 42.059 0.261 0.000 1.285 126 L HN 0.961 nan 8.230 nan 0.000 0.409 127 H N 3.928 122.986 119.070 -0.021 0.000 2.806 127 H HA 0.740 5.296 4.556 -0.000 0.000 0.367 127 H C -1.711 173.549 175.328 -0.113 0.000 1.136 127 H CA -0.644 55.314 56.048 -0.149 0.000 1.178 127 H CB 1.449 31.124 29.762 -0.145 0.000 1.718 127 H HN 0.499 nan 8.280 nan 0.000 0.540 128 F N 2.744 122.102 119.950 -0.987 0.000 2.613 128 F HA 0.641 5.168 4.527 0.000 0.000 0.314 128 F C -1.531 173.639 175.800 -1.050 0.000 1.075 128 F CA -1.387 56.017 58.000 -0.993 0.000 0.945 128 F CB 1.799 40.191 39.000 -1.014 0.000 1.310 128 F HN 0.594 nan 8.300 nan 0.000 0.467 129 M N 3.270 122.567 119.600 -0.504 0.000 2.277 129 M HA 0.599 5.079 4.480 -0.000 0.000 0.282 129 M C -2.521 173.593 176.300 -0.312 0.000 1.074 129 M CA -0.275 54.870 55.300 -0.259 0.000 0.954 129 M CB 1.727 34.267 32.600 -0.099 0.000 1.672 129 M HN 0.672 nan 8.290 nan 0.000 0.471 130 F N 3.720 123.678 119.950 0.013 0.000 2.426 130 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 130 F C 0.833 176.556 175.800 -0.128 0.000 1.124 130 F CA -0.536 57.366 58.000 -0.163 0.000 1.008 130 F CB 1.280 40.057 39.000 -0.372 0.000 1.139 130 F HN 0.611 nan 8.300 nan 0.000 0.452 131 N N 2.168 120.865 118.700 -0.006 0.000 2.187 131 N HA 0.054 4.794 4.740 -0.000 0.000 0.212 131 N C -0.646 174.864 175.510 0.001 0.000 1.152 131 N CA 0.176 53.249 53.050 0.039 0.000 0.872 131 N CB 0.753 39.273 38.487 0.055 0.000 1.025 131 N HN 0.813 nan 8.380 nan 0.000 0.514 132 Q N -1.068 118.635 119.800 -0.160 0.000 2.633 132 Q HA 0.498 4.838 4.340 -0.000 0.000 0.289 132 Q C -1.868 173.955 176.000 -0.295 0.000 0.940 132 Q CA -0.799 54.963 55.803 -0.068 0.000 0.785 132 Q CB 1.033 29.790 28.738 0.032 0.000 1.467 132 Q HN -0.131 nan 8.270 nan 0.000 0.401 133 F N 0.193 120.244 119.950 0.167 0.000 2.561 133 F HA 0.614 5.141 4.527 -0.000 0.000 0.313 133 F C -0.270 175.592 175.800 0.102 0.000 1.126 133 F CA -0.641 57.447 58.000 0.146 0.000 0.918 133 F CB 2.807 41.858 39.000 0.085 0.000 1.199 133 F HN 0.586 nan 8.300 nan 0.000 0.444 134 S N 2.159 118.005 115.700 0.243 0.000 2.672 134 S HA 0.189 4.659 4.470 -0.000 0.000 0.276 134 S C 1.267 175.947 174.600 0.133 0.000 1.207 134 S CA -0.842 57.449 58.200 0.152 0.000 1.002 134 S CB 1.429 64.697 63.200 0.113 0.000 0.998 134 S HN 0.712 nan 8.310 nan 0.000 0.542 135 K N 1.181 121.635 120.400 0.090 0.000 2.103 135 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 135 K C -0.122 176.512 176.600 0.057 0.000 1.048 135 K CA 1.728 58.054 56.287 0.065 0.000 0.930 135 K CB -0.202 32.326 32.500 0.047 0.000 0.716 135 K HN 0.595 nan 8.250 nan 0.000 0.444 136 D N 1.197 121.631 120.400 0.058 0.000 2.432 136 D HA 0.063 4.703 4.640 -0.000 0.000 0.265 136 D C -1.271 175.064 176.300 0.058 0.000 1.160 136 D CA -0.362 53.664 54.000 0.044 0.000 0.911 136 D CB 0.716 41.532 40.800 0.026 0.000 1.052 136 D HN -0.050 nan 8.370 nan 0.000 0.508 137 Q N 2.784 122.632 119.800 0.080 0.000 2.571 137 Q HA 0.228 4.568 4.340 -0.000 0.000 0.222 137 Q C 0.614 176.656 176.000 0.070 0.000 1.167 137 Q CA -0.130 55.743 55.803 0.118 0.000 0.966 137 Q CB 0.649 29.502 28.738 0.191 0.000 1.274 137 Q HN 0.293 nan 8.270 nan 0.000 0.552 138 K N 1.150 121.556 120.400 0.011 0.000 2.283 138 K HA -0.095 4.225 4.320 -0.000 0.000 0.202 138 K C 0.282 176.772 176.600 -0.184 0.000 1.048 138 K CA 1.218 57.455 56.287 -0.082 0.000 0.948 138 K CB 0.391 32.813 32.500 -0.131 0.000 0.742 138 K HN 0.595 nan 8.250 nan 0.000 0.458 139 D N 0.368 120.707 120.400 -0.103 0.000 2.319 139 D HA 0.005 4.645 4.640 -0.000 0.000 0.230 139 D C 0.122 176.372 176.300 -0.084 0.000 1.094 139 D CA 0.131 54.013 54.000 -0.196 0.000 0.856 139 D CB -0.119 40.602 40.800 -0.131 0.000 0.915 139 D HN 0.055 nan 8.370 nan 0.000 0.517 140 L N 0.310 121.557 121.223 0.040 0.000 2.346 140 L HA 0.470 4.810 4.340 -0.000 0.000 0.274 140 L C -0.151 176.767 176.870 0.079 0.000 1.007 140 L CA -1.134 53.739 54.840 0.056 0.000 0.818 140 L CB 2.492 44.577 42.059 0.044 0.000 1.284 140 L HN -0.213 nan 8.230 nan 0.000 0.424 141 I N 4.094 124.698 120.570 0.057 0.000 2.297 141 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 141 I C -0.328 175.794 176.117 0.008 0.000 1.033 141 I CA -0.178 61.139 61.300 0.029 0.000 1.253 141 I CB 0.749 38.730 38.000 -0.032 0.000 1.396 141 I HN 0.305 nan 8.210 nan 0.000 0.476 142 L N 7.186 128.409 121.223 0.001 0.000 2.307 142 L HA 0.469 4.809 4.340 -0.000 0.000 0.282 142 L C -0.184 176.671 176.870 -0.025 0.000 1.051 142 L CA -0.500 54.328 54.840 -0.021 0.000 0.804 142 L CB 1.086 43.130 42.059 -0.024 0.000 1.197 142 L HN 0.585 nan 8.230 nan 0.000 0.431 143 Q N 1.353 121.132 119.800 -0.035 0.000 2.377 143 Q HA 0.592 4.932 4.340 -0.000 0.000 0.271 143 Q C 0.421 176.390 176.000 -0.051 0.000 1.077 143 Q CA -0.214 55.565 55.803 -0.041 0.000 0.820 143 Q CB 2.568 31.280 28.738 -0.042 0.000 1.347 143 Q HN 0.827 nan 8.270 nan 0.000 0.444 144 G N 2.138 110.908 108.800 -0.049 0.000 2.583 144 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.292 144 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.292 144 G C -0.067 174.806 174.900 -0.046 0.000 1.203 144 G CA 0.366 45.435 45.100 -0.051 0.000 0.987 144 G HN 0.740 nan 8.290 nan 0.000 0.554 145 D N 2.104 122.475 120.400 -0.049 0.000 2.328 145 D HA 0.455 5.095 4.640 -0.000 0.000 0.226 145 D C 1.356 177.627 176.300 -0.049 0.000 1.066 145 D CA 0.875 54.850 54.000 -0.043 0.000 0.861 145 D CB -0.163 40.613 40.800 -0.040 0.000 0.912 145 D HN 0.840 nan 8.370 nan 0.000 0.521 146 A N 0.937 123.721 122.820 -0.060 0.000 2.462 146 A HA 0.448 4.767 4.320 -0.000 0.000 0.243 146 A C 0.789 178.335 177.584 -0.063 0.000 1.076 146 A CA 0.042 52.034 52.037 -0.075 0.000 0.773 146 A CB 0.185 19.130 19.000 -0.093 0.000 1.010 146 A HN 0.164 nan 8.150 nan 0.000 0.493 147 T N -0.905 113.606 114.554 -0.071 0.000 2.896 147 T HA 0.780 5.130 4.350 -0.000 0.000 0.297 147 T C -0.371 174.288 174.700 -0.068 0.000 1.108 147 T CA -0.104 61.966 62.100 -0.050 0.000 1.004 147 T CB 1.539 70.390 68.868 -0.028 0.000 1.159 147 T HN 1.190 nan 8.240 nan 0.000 0.499 148 T N -2.122 112.416 114.554 -0.027 0.000 2.908 148 T HA 0.745 5.095 4.350 -0.000 0.000 0.290 148 T C 1.058 175.792 174.700 0.056 0.000 1.034 148 T CA -0.115 61.989 62.100 0.006 0.000 1.010 148 T CB 1.206 70.117 68.868 0.071 0.000 1.068 148 T HN 2.085 nan 8.240 nan 0.000 0.481 149 G N 1.102 109.962 108.800 0.101 0.000 2.238 149 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 149 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 149 G C 0.232 175.181 174.900 0.082 0.000 0.996 149 G CA -0.121 45.043 45.100 0.106 0.000 0.632 149 G HN 1.061 nan 8.290 nan 0.000 0.503 150 T N 1.981 116.570 114.554 0.059 0.000 2.769 150 T HA 0.424 4.774 4.350 -0.000 0.000 0.293 150 T C 0.622 175.362 174.700 0.067 0.000 0.931 150 T CA 1.066 63.197 62.100 0.051 0.000 1.139 150 T CB 0.980 69.868 68.868 0.033 0.000 0.881 150 T HN 0.477 nan 8.240 nan 0.000 0.532 151 D N 2.604 123.044 120.400 0.068 0.000 2.811 151 D HA -0.196 4.444 4.640 -0.000 0.000 0.231 151 D C 1.252 177.616 176.300 0.107 0.000 1.157 151 D CA 1.843 55.889 54.000 0.077 0.000 0.716 151 D CB -1.288 39.554 40.800 0.070 0.000 1.077 151 D HN 1.158 nan 8.370 nan 0.000 0.428 152 G N -0.942 107.933 108.800 0.125 0.000 2.203 152 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 152 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 152 G C 0.284 175.356 174.900 0.287 0.000 1.012 152 G CA 0.557 45.764 45.100 0.178 0.000 0.749 152 G HN 0.557 nan 8.290 nan 0.000 0.512 153 N N -0.887 117.952 118.700 0.231 0.000 2.471 153 N HA 0.644 5.384 4.740 -0.000 0.000 0.288 153 N C -0.424 175.067 175.510 -0.031 0.000 1.220 153 N CA -0.845 52.335 53.050 0.216 0.000 0.893 153 N CB 1.553 40.112 38.487 0.120 0.000 1.256 153 N HN 0.271 nan 8.380 nan 0.000 0.534 154 L N 1.069 122.042 121.223 -0.415 0.000 2.255 154 L HA 0.332 4.672 4.340 -0.000 0.000 0.289 154 L C -0.399 176.305 176.870 -0.278 0.000 1.046 154 L CA -0.053 54.432 54.840 -0.591 0.000 0.816 154 L CB 0.247 41.569 42.059 -1.228 0.000 1.197 154 L HN 0.275 nan 8.230 nan 0.000 0.427 155 E N 5.872 125.971 120.200 -0.167 0.000 2.046 155 E HA 0.163 4.513 4.350 -0.000 0.000 0.279 155 E C 0.769 177.304 176.600 -0.108 0.000 0.989 155 E CA -0.110 56.234 56.400 -0.095 0.000 0.798 155 E CB 1.521 31.193 29.700 -0.047 0.000 1.086 155 E HN 0.789 nan 8.360 nan 0.000 0.399 156 L N 1.572 122.727 121.223 -0.113 0.000 2.156 156 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 156 L C 1.333 178.155 176.870 -0.079 0.000 1.095 156 L CA 1.085 55.855 54.840 -0.118 0.000 0.770 156 L CB -0.120 41.858 42.059 -0.135 0.000 0.914 156 L HN 0.400 nan 8.230 nan 0.000 0.439 157 T N -3.371 111.151 114.554 -0.053 0.000 2.930 157 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 157 T C -0.285 174.400 174.700 -0.024 0.000 1.052 157 T CA -0.971 61.107 62.100 -0.036 0.000 1.017 157 T CB 2.255 71.109 68.868 -0.023 0.000 1.137 157 T HN -0.169 nan 8.240 nan 0.000 0.511 158 R N 0.882 121.370 120.500 -0.020 0.000 2.537 158 R HA 0.480 4.820 4.340 -0.000 0.000 0.280 158 R C -0.366 175.932 176.300 -0.005 0.000 1.058 158 R CA -0.261 55.830 56.100 -0.014 0.000 1.057 158 R CB -0.210 30.080 30.300 -0.015 0.000 0.973 158 R HN 0.787 nan 8.270 nan 0.000 0.438 159 V N 1.979 121.892 119.914 -0.002 0.000 2.656 159 V HA 0.706 4.826 4.120 -0.000 0.000 0.307 159 V C -0.157 175.940 176.094 0.005 0.000 1.051 159 V CA -0.436 61.867 62.300 0.006 0.000 0.893 159 V CB 1.874 33.703 31.823 0.011 0.000 0.999 159 V HN 0.946 nan 8.190 nan 0.000 0.426 160 S N 3.394 119.098 115.700 0.007 0.000 2.655 160 S HA 0.315 4.785 4.470 -0.000 0.000 0.265 160 S C 1.270 175.875 174.600 0.008 0.000 1.240 160 S CA 0.201 58.404 58.200 0.005 0.000 0.986 160 S CB 1.056 64.258 63.200 0.004 0.000 0.985 160 S HN 1.276 nan 8.310 nan 0.000 0.562 161 S N 1.839 117.543 115.700 0.007 0.000 2.387 161 S HA -0.189 4.281 4.470 -0.000 0.000 0.230 161 S C 1.467 176.073 174.600 0.011 0.000 1.035 161 S CA 1.772 59.978 58.200 0.009 0.000 1.014 161 S CB -1.122 62.082 63.200 0.007 0.000 0.836 161 S HN 0.845 nan 8.310 nan 0.000 0.466 162 N N 1.549 120.255 118.700 0.010 0.000 2.430 162 N HA 0.105 4.845 4.740 -0.000 0.000 0.186 162 N C 1.347 176.866 175.510 0.015 0.000 1.032 162 N CA 0.920 53.977 53.050 0.011 0.000 0.893 162 N CB -0.589 37.904 38.487 0.010 0.000 0.957 162 N HN 0.593 nan 8.380 nan 0.000 0.442 163 G N -1.285 107.524 108.800 0.016 0.000 2.179 163 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 163 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 163 G C -0.080 174.833 174.900 0.021 0.000 0.977 163 G CA 0.310 45.422 45.100 0.020 0.000 0.641 163 G HN 0.371 nan 8.290 nan 0.000 0.533 164 S N 3.143 118.853 115.700 0.018 0.000 2.523 164 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 164 S C -1.758 172.853 174.600 0.019 0.000 1.281 164 S CA -0.707 57.505 58.200 0.019 0.000 1.050 164 S CB 1.839 65.047 63.200 0.014 0.000 0.937 164 S HN 0.383 nan 8.310 nan 0.000 0.492 165 P HA 0.125 nan 4.420 nan 0.000 0.271 165 P C -0.863 176.447 177.300 0.016 0.000 1.218 165 P CA -0.336 62.779 63.100 0.024 0.000 0.780 165 P CB 0.538 32.260 31.700 0.038 0.000 0.901 166 Q N 0.598 120.403 119.800 0.009 0.000 2.226 166 Q HA 0.536 4.876 4.340 -0.000 0.000 0.256 166 Q C 0.862 176.861 176.000 -0.001 0.000 0.962 166 Q CA -0.809 54.994 55.803 -0.000 0.000 0.887 166 Q CB 1.471 30.205 28.738 -0.006 0.000 1.282 166 Q HN 0.517 nan 8.270 nan 0.000 0.449 167 G N -0.222 108.571 108.800 -0.011 0.000 2.621 167 G HA2 0.208 4.168 3.960 -0.000 0.000 0.271 167 G HA3 0.208 4.168 3.960 -0.000 0.000 0.271 167 G C -0.307 174.580 174.900 -0.022 0.000 1.236 167 G CA -0.399 44.690 45.100 -0.018 0.000 0.958 167 G HN 0.675 nan 8.290 nan 0.000 0.512 168 S N -1.721 113.963 115.700 -0.027 0.000 3.559 168 S HA -0.157 4.313 4.470 -0.000 0.000 0.369 168 S C 0.297 174.881 174.600 -0.028 0.000 0.987 168 S CA 0.990 59.172 58.200 -0.030 0.000 1.187 168 S CB -1.500 61.680 63.200 -0.033 0.000 0.914 168 S HN 1.126 nan 8.310 nan 0.000 0.480 169 S N -0.367 115.318 115.700 -0.026 0.000 2.542 169 S HA 0.843 5.313 4.470 -0.000 0.000 0.293 169 S C -0.753 173.825 174.600 -0.038 0.000 1.089 169 S CA -0.243 57.939 58.200 -0.030 0.000 0.961 169 S CB 2.213 65.399 63.200 -0.024 0.000 1.062 169 S HN 0.934 nan 8.310 nan 0.000 0.483 170 V N 2.842 122.728 119.914 -0.048 0.000 2.891 170 V HA 0.904 5.024 4.120 -0.000 0.000 0.304 170 V C -0.332 175.719 176.094 -0.071 0.000 1.171 170 V CA 0.483 62.744 62.300 -0.065 0.000 0.943 170 V CB 1.495 33.275 31.823 -0.072 0.000 1.037 170 V HN 1.232 nan 8.190 nan 0.000 0.427 171 G N 5.693 114.441 108.800 -0.086 0.000 2.720 171 G HA2 0.769 4.729 3.960 -0.000 0.000 0.295 171 G HA3 0.769 4.729 3.960 -0.000 0.000 0.295 171 G C -1.757 173.081 174.900 -0.103 0.000 1.437 171 G CA -0.873 44.175 45.100 -0.087 0.000 0.886 171 G HN 0.806 nan 8.290 nan 0.000 0.509 172 R N -0.501 119.947 120.500 -0.087 0.000 2.808 172 R HA 0.825 5.165 4.340 -0.000 0.000 0.272 172 R C -1.105 175.160 176.300 -0.058 0.000 0.995 172 R CA -1.028 55.036 56.100 -0.059 0.000 0.917 172 R CB 2.613 32.908 30.300 -0.007 0.000 1.217 172 R HN 0.866 nan 8.270 nan 0.000 0.471 173 A N 2.032 124.808 122.820 -0.073 0.000 2.375 173 A HA 0.624 4.944 4.320 -0.000 0.000 0.295 173 A C -1.429 176.149 177.584 -0.009 0.000 1.066 173 A CA -0.642 51.356 52.037 -0.064 0.000 0.722 173 A CB 0.892 19.809 19.000 -0.138 0.000 1.206 173 A HN 0.345 nan 8.150 nan 0.000 0.435 174 L N 2.044 123.302 121.223 0.057 0.000 2.334 174 L HA 0.571 4.911 4.340 -0.000 0.000 0.276 174 L C -0.110 176.861 176.870 0.168 0.000 1.014 174 L CA -0.435 54.458 54.840 0.088 0.000 0.815 174 L CB 0.978 43.040 42.059 0.004 0.000 1.268 174 L HN 0.675 nan 8.230 nan 0.000 0.428 175 F N 1.012 120.991 119.950 0.049 0.000 2.518 175 F HA 0.027 4.554 4.527 0.000 0.000 0.359 175 F C 1.149 176.932 175.800 -0.027 0.000 1.118 175 F CA 0.174 58.091 58.000 -0.138 0.000 1.287 175 F CB 0.490 39.180 39.000 -0.516 0.000 1.132 175 F HN 0.520 nan 8.300 nan 0.000 0.587 176 Y N 4.211 123.958 120.300 -0.922 0.000 2.181 176 Y HA 0.076 4.626 4.550 -0.000 0.000 0.288 176 Y C 1.231 176.920 175.900 -0.352 0.000 1.146 176 Y CA 1.260 59.037 58.100 -0.539 0.000 1.164 176 Y CB -0.454 37.663 38.460 -0.571 0.000 0.982 176 Y HN 0.579 nan 8.280 nan 0.000 0.515 177 A N 1.600 124.292 122.820 -0.213 0.000 2.401 177 A HA 0.354 4.674 4.320 -0.000 0.000 0.259 177 A C -2.392 175.304 177.584 0.187 0.000 1.103 177 A CA -1.457 50.639 52.037 0.098 0.000 0.789 177 A CB -0.509 18.678 19.000 0.312 0.000 1.035 177 A HN 0.175 nan 8.150 nan 0.000 0.491 178 P HA 0.333 nan 4.420 nan 0.000 0.272 178 P C -0.784 176.808 177.300 0.487 0.000 1.230 178 P CA -0.157 63.095 63.100 0.254 0.000 0.788 178 P CB 0.677 32.461 31.700 0.139 0.000 0.949 179 V N 1.693 121.895 119.914 0.480 0.000 2.604 179 V HA 0.249 4.369 4.120 -0.000 0.000 0.305 179 V C -0.070 176.146 176.094 0.202 0.000 1.043 179 V CA -0.554 61.971 62.300 0.375 0.000 0.888 179 V CB 1.283 33.257 31.823 0.251 0.000 0.995 179 V HN 0.593 nan 8.190 nan 0.000 0.429 180 H N 4.667 123.581 119.070 -0.259 0.000 2.690 180 H HA 0.416 4.972 4.556 -0.000 0.000 0.289 180 H C 0.868 176.023 175.328 -0.288 0.000 1.089 180 H CA -0.543 55.015 56.048 -0.818 0.000 1.299 180 H CB 1.135 30.199 29.762 -1.163 0.000 1.405 180 H HN 0.790 nan 8.280 nan 0.000 0.463 181 I N 1.588 122.146 120.570 -0.020 0.000 3.941 181 I HA 0.297 4.467 4.170 -0.000 0.000 0.321 181 I C -0.189 176.005 176.117 0.129 0.000 1.284 181 I CA -0.270 61.088 61.300 0.097 0.000 1.226 181 I CB 0.491 38.605 38.000 0.190 0.000 1.045 181 I HN 0.336 nan 8.210 nan 0.000 0.420 182 W N 1.816 123.014 121.300 -0.170 0.000 3.032 182 W HA 0.652 5.312 4.660 -0.000 0.000 0.335 182 W C -1.364 174.938 176.519 -0.361 0.000 1.154 182 W CA -0.405 56.844 57.345 -0.161 0.000 1.204 182 W CB 1.421 30.861 29.460 -0.033 0.000 1.416 182 W HN -0.131 nan 8.180 nan 0.000 0.521 183 E N 1.696 121.066 120.200 -1.384 0.000 2.372 183 E HA 0.153 4.503 4.350 -0.000 0.000 0.279 183 E C 0.523 176.147 176.600 -1.627 0.000 0.946 183 E CA 0.163 55.757 56.400 -1.343 0.000 0.769 183 E CB 2.358 31.544 29.700 -0.858 0.000 1.230 183 E HN 0.541 nan 8.360 nan 0.000 0.442 184 S N 1.056 116.021 115.700 -1.226 0.000 2.419 184 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 184 S C 1.509 175.892 174.600 -0.361 0.000 1.016 184 S CA 1.636 59.411 58.200 -0.707 0.000 0.974 184 S CB -0.210 62.900 63.200 -0.150 0.000 0.786 184 S HN 0.405 nan 8.310 nan 0.000 0.492 185 S N 1.064 116.565 115.700 -0.332 0.000 2.575 185 S HA 0.566 5.036 4.470 -0.000 0.000 0.215 185 S C 0.683 175.159 174.600 -0.207 0.000 0.966 185 S CA -0.094 57.987 58.200 -0.199 0.000 0.911 185 S CB -0.389 62.733 63.200 -0.130 0.000 0.780 185 S HN 0.734 nan 8.310 nan 0.000 0.514 186 A N 1.651 124.282 122.820 -0.315 0.000 2.450 186 A HA 0.530 4.850 4.320 -0.000 0.000 0.255 186 A C 1.228 178.720 177.584 -0.153 0.000 1.096 186 A CA -0.065 51.824 52.037 -0.247 0.000 0.778 186 A CB 0.386 19.194 19.000 -0.320 0.000 1.031 186 A HN 1.035 nan 8.150 nan 0.000 0.494 187 V N 1.324 121.176 119.914 -0.103 0.000 3.307 187 V HA 0.339 4.459 4.120 -0.000 0.000 0.253 187 V C 0.290 176.350 176.094 -0.055 0.000 1.149 187 V CA 0.596 62.856 62.300 -0.065 0.000 1.112 187 V CB -0.524 31.267 31.823 -0.055 0.000 0.777 187 V HN 0.535 nan 8.190 nan 0.000 0.464 188 V N 0.652 120.526 119.914 -0.066 0.000 2.777 188 V HA 0.881 5.001 4.120 -0.000 0.000 0.306 188 V C -0.386 175.675 176.094 -0.056 0.000 1.112 188 V CA -0.105 62.160 62.300 -0.058 0.000 0.917 188 V CB 1.381 33.166 31.823 -0.064 0.000 1.018 188 V HN 0.595 nan 8.190 nan 0.000 0.426 189 A N 3.189 125.994 122.820 -0.025 0.000 2.371 189 A HA 1.015 5.335 4.320 -0.000 0.000 0.311 189 A C -0.263 177.347 177.584 0.044 0.000 1.068 189 A CA -0.186 51.862 52.037 0.019 0.000 0.744 189 A CB 1.869 20.913 19.000 0.074 0.000 1.239 189 A HN 1.386 nan 8.150 nan 0.000 0.435 190 S N 0.580 116.316 115.700 0.059 0.000 2.579 190 S HA 0.920 5.390 4.470 -0.000 0.000 0.272 190 S C -0.776 173.906 174.600 0.137 0.000 1.141 190 S CA -0.652 57.562 58.200 0.022 0.000 0.843 190 S CB 1.387 64.539 63.200 -0.079 0.000 1.122 190 S HN 1.788 nan 8.310 nan 0.000 0.468 191 F N -1.010 118.978 119.950 0.063 0.000 2.645 191 F HA 0.919 5.446 4.527 0.000 0.000 0.310 191 F C -1.103 174.651 175.800 -0.078 0.000 1.102 191 F CA -0.913 57.037 58.000 -0.084 0.000 0.952 191 F CB 1.280 40.298 39.000 0.030 0.000 1.326 191 F HN 0.912 nan 8.300 nan 0.000 0.456 192 E N 1.744 121.950 120.200 0.010 0.000 2.356 192 E HA 0.856 5.206 4.350 -0.000 0.000 0.275 192 E C -1.957 174.633 176.600 -0.018 0.000 0.904 192 E CA -1.407 55.002 56.400 0.015 0.000 0.757 192 E CB 2.327 31.989 29.700 -0.063 0.000 1.232 192 E HN 1.155 nan 8.360 nan 0.000 0.442 193 A N 1.790 124.649 122.820 0.066 0.000 2.475 193 A HA 0.788 5.108 4.320 -0.000 0.000 0.301 193 A C -0.934 176.702 177.584 0.087 0.000 1.059 193 A CA -0.657 51.400 52.037 0.033 0.000 0.710 193 A CB 2.307 21.117 19.000 -0.317 0.000 1.288 193 A HN 0.527 nan 8.150 nan 0.000 0.408 194 T N 1.509 116.179 114.554 0.195 0.000 2.912 194 T HA 0.733 5.083 4.350 -0.000 0.000 0.299 194 T C -1.116 173.816 174.700 0.387 0.000 1.052 194 T CA -0.173 62.018 62.100 0.152 0.000 0.996 194 T CB 0.944 69.914 68.868 0.170 0.000 1.070 194 T HN 1.070 nan 8.240 nan 0.000 0.465 195 F N -0.818 119.202 119.950 0.116 0.000 2.613 195 F HA 0.839 5.366 4.527 -0.000 0.000 0.310 195 F C -0.713 175.187 175.800 0.167 0.000 1.085 195 F CA -0.960 57.170 58.000 0.216 0.000 0.945 195 F CB 1.147 40.245 39.000 0.164 0.000 1.298 195 F HN 0.369 nan 8.300 nan 0.000 0.455 196 T N 3.165 117.920 114.554 0.336 0.000 2.856 196 T HA 0.730 5.080 4.350 -0.000 0.000 0.283 196 T C -1.207 173.687 174.700 0.324 0.000 1.008 196 T CA -0.457 61.726 62.100 0.138 0.000 0.997 196 T CB 1.303 70.211 68.868 0.066 0.000 0.992 196 T HN 0.646 nan 8.240 nan 0.000 0.454 197 F N 1.225 121.286 119.950 0.186 0.000 2.599 197 F HA 0.860 5.387 4.527 -0.000 0.000 0.311 197 F C -1.870 174.049 175.800 0.198 0.000 1.076 197 F CA -1.698 56.438 58.000 0.228 0.000 0.937 197 F CB 1.165 40.353 39.000 0.313 0.000 1.282 197 F HN 0.333 nan 8.300 nan 0.000 0.460 198 L N 4.064 125.464 121.223 0.294 0.000 2.415 198 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 198 L C -1.320 175.725 176.870 0.291 0.000 0.984 198 L CA -1.283 53.691 54.840 0.223 0.000 0.853 198 L CB 1.159 43.300 42.059 0.137 0.000 1.215 198 L HN 0.734 nan 8.230 nan 0.000 0.419 199 I N 5.285 126.073 120.570 0.364 0.000 2.328 199 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 199 I C -0.124 176.102 176.117 0.182 0.000 1.012 199 I CA -0.354 61.119 61.300 0.289 0.000 1.195 199 I CB 0.848 39.067 38.000 0.364 0.000 1.350 199 I HN 0.461 nan 8.210 nan 0.000 0.464 200 K N 4.334 124.811 120.400 0.128 0.000 2.375 200 K HA 0.735 5.055 4.320 -0.000 0.000 0.249 200 K C -0.945 175.699 176.600 0.073 0.000 0.942 200 K CA -0.796 55.541 56.287 0.082 0.000 0.806 200 K CB 2.634 35.174 32.500 0.067 0.000 1.227 200 K HN 0.447 nan 8.250 nan 0.000 0.430 201 S N 1.133 116.867 115.700 0.056 0.000 2.537 201 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 201 S C -2.347 172.278 174.600 0.042 0.000 1.142 201 S CA -1.230 57.005 58.200 0.058 0.000 0.870 201 S CB 1.310 64.555 63.200 0.075 0.000 1.112 201 S HN 0.492 nan 8.310 nan 0.000 0.466 202 P HA 0.201 nan 4.420 nan 0.000 0.245 202 P C -0.627 176.695 177.300 0.037 0.000 1.212 202 P CA 0.348 63.468 63.100 0.033 0.000 0.774 202 P CB -0.048 31.671 31.700 0.032 0.000 0.999 203 D N -0.796 119.637 120.400 0.055 0.000 2.269 203 D HA 0.177 4.817 4.640 -0.000 0.000 0.244 203 D C 0.818 177.133 176.300 0.026 0.000 0.992 203 D CA -0.588 53.460 54.000 0.080 0.000 0.894 203 D CB 1.901 42.800 40.800 0.165 0.000 1.248 203 D HN -0.218 nan 8.370 nan 0.000 0.468 204 S N -0.252 115.434 115.700 -0.024 0.000 2.481 204 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 204 S C 0.482 174.824 174.600 -0.431 0.000 0.996 204 S CA 0.586 58.641 58.200 -0.242 0.000 0.942 204 S CB -0.067 62.928 63.200 -0.342 0.000 0.768 204 S HN 0.373 nan 8.310 nan 0.000 0.520 205 H N 1.367 120.501 119.070 0.107 0.000 2.645 205 H HA 0.324 4.880 4.556 -0.000 0.000 0.257 205 H C -2.787 172.645 175.328 0.173 0.000 1.269 205 H CA -2.190 53.909 56.048 0.086 0.000 1.409 205 H CB 0.460 30.254 29.762 0.052 0.000 1.434 205 H HN 0.241 nan 8.280 nan 0.000 0.505 206 P HA 0.358 nan 4.420 nan 0.000 0.272 206 P C -0.477 176.979 177.300 0.259 0.000 1.240 206 P CA -0.318 62.899 63.100 0.195 0.000 0.791 206 P CB 1.478 33.247 31.700 0.115 0.000 0.978 207 A N 0.502 123.452 122.820 0.216 0.000 2.608 207 A HA 0.422 4.742 4.320 -0.000 0.000 0.292 207 A C -0.175 177.479 177.584 0.117 0.000 1.066 207 A CA -0.438 51.709 52.037 0.183 0.000 0.676 207 A CB 0.722 19.771 19.000 0.081 0.000 1.277 207 A HN 0.477 nan 8.150 nan 0.000 0.413 208 D N -0.275 120.176 120.400 0.086 0.000 2.454 208 D HA 0.407 5.047 4.640 -0.000 0.000 0.219 208 D C 0.770 177.129 176.300 0.098 0.000 1.081 208 D CA 1.475 55.531 54.000 0.092 0.000 0.867 208 D CB 1.402 42.227 40.800 0.043 0.000 1.054 208 D HN 1.303 nan 8.370 nan 0.000 0.500 209 G N 0.635 109.482 108.800 0.078 0.000 2.369 209 G HA2 0.155 4.115 3.960 -0.000 0.000 0.295 209 G HA3 0.155 4.115 3.960 -0.000 0.000 0.295 209 G C -1.752 173.153 174.900 0.008 0.000 1.298 209 G CA -0.904 44.237 45.100 0.068 0.000 0.940 209 G HN 0.022 nan 8.290 nan 0.000 0.536 210 I N 0.317 120.867 120.570 -0.034 0.000 2.608 210 I HA 0.739 4.909 4.170 -0.000 0.000 0.295 210 I C 0.316 176.374 176.117 -0.098 0.000 1.049 210 I CA -0.983 60.258 61.300 -0.099 0.000 1.063 210 I CB 2.169 40.092 38.000 -0.129 0.000 1.248 210 I HN 1.077 nan 8.210 nan 0.000 0.424 211 A N 4.547 127.296 122.820 -0.117 0.000 2.449 211 A HA 0.711 5.031 4.320 -0.000 0.000 0.302 211 A C -1.434 176.120 177.584 -0.051 0.000 1.048 211 A CA -0.423 51.596 52.037 -0.031 0.000 0.708 211 A CB 1.438 20.437 19.000 -0.002 0.000 1.274 211 A HN 0.574 nan 8.150 nan 0.000 0.410 212 F N 3.022 122.922 119.950 -0.084 0.000 2.394 212 F HA 0.726 5.253 4.527 -0.000 0.000 0.340 212 F C -0.708 175.163 175.800 0.118 0.000 1.105 212 F CA -1.058 56.898 58.000 -0.073 0.000 1.124 212 F CB 0.651 39.713 39.000 0.102 0.000 1.145 212 F HN 0.580 nan 8.300 nan 0.000 0.505 213 F N 5.130 124.536 119.950 -0.907 0.000 2.629 213 F HA 0.824 5.351 4.527 -0.000 0.000 0.316 213 F C -1.959 173.357 175.800 -0.806 0.000 1.081 213 F CA -1.799 55.797 58.000 -0.674 0.000 0.954 213 F CB 1.178 39.944 39.000 -0.390 0.000 1.337 213 F HN 0.279 nan 8.300 nan 0.000 0.474 214 I N 1.936 122.278 120.570 -0.380 0.000 2.533 214 I HA 0.589 4.759 4.170 -0.000 0.000 0.290 214 I C -0.584 175.506 176.117 -0.045 0.000 1.056 214 I CA -0.581 60.521 61.300 -0.330 0.000 1.057 214 I CB 1.884 39.713 38.000 -0.284 0.000 1.240 214 I HN 0.783 nan 8.210 nan 0.000 0.423 215 S N 3.819 119.506 115.700 -0.023 0.000 2.685 215 S HA 0.429 4.899 4.470 -0.000 0.000 0.282 215 S C -1.157 173.464 174.600 0.036 0.000 1.159 215 S CA -0.871 57.364 58.200 0.059 0.000 0.833 215 S CB 1.505 64.809 63.200 0.174 0.000 1.151 215 S HN 0.774 nan 8.310 nan 0.000 0.485 216 N N 1.969 120.692 118.700 0.040 0.000 2.345 216 N HA -0.029 4.711 4.740 -0.000 0.000 0.243 216 N C 1.643 177.173 175.510 0.033 0.000 1.246 216 N CA 0.370 53.445 53.050 0.042 0.000 0.863 216 N CB -0.019 38.484 38.487 0.027 0.000 1.096 216 N HN 0.786 nan 8.380 nan 0.000 0.446 217 I N -1.984 118.608 120.570 0.036 0.000 2.454 217 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 217 I C 0.444 176.545 176.117 -0.027 0.000 1.156 217 I CA 1.476 62.781 61.300 0.008 0.000 1.433 217 I CB -0.426 37.575 38.000 0.003 0.000 1.082 217 I HN 0.384 nan 8.210 nan 0.000 0.432 218 D N 0.950 121.335 120.400 -0.024 0.000 2.395 218 D HA 0.085 4.725 4.640 -0.000 0.000 0.226 218 D C 0.847 177.129 176.300 -0.029 0.000 1.146 218 D CA -0.158 53.819 54.000 -0.038 0.000 0.830 218 D CB -0.288 40.488 40.800 -0.039 0.000 0.958 218 D HN 0.282 nan 8.370 nan 0.000 0.501 219 S N 0.367 116.061 115.700 -0.010 0.000 2.568 219 S HA 0.358 4.828 4.470 -0.000 0.000 0.282 219 S C 0.185 174.768 174.600 -0.029 0.000 1.338 219 S CA -0.272 57.919 58.200 -0.014 0.000 1.045 219 S CB 0.266 63.489 63.200 0.038 0.000 0.873 219 S HN 0.438 nan 8.310 nan 0.000 0.516 220 S N 3.825 119.486 115.700 -0.064 0.000 2.618 220 S HA 0.562 5.032 4.470 -0.000 0.000 0.277 220 S C -0.550 173.978 174.600 -0.119 0.000 1.138 220 S CA -1.039 57.115 58.200 -0.076 0.000 0.844 220 S CB 0.549 63.712 63.200 -0.062 0.000 1.127 220 S HN 0.688 nan 8.310 nan 0.000 0.474 221 I N 2.378 122.877 120.570 -0.119 0.000 2.668 221 I HA 0.187 4.357 4.170 -0.000 0.000 0.285 221 I C -2.117 173.928 176.117 -0.120 0.000 1.168 221 I CA -1.354 59.858 61.300 -0.146 0.000 1.424 221 I CB 0.086 38.014 38.000 -0.121 0.000 1.377 221 I HN 0.466 nan 8.210 nan 0.000 0.560 222 P HA 0.039 nan 4.420 nan 0.000 0.271 222 P C -0.262 176.997 177.300 -0.068 0.000 1.216 222 P CA -0.283 62.763 63.100 -0.091 0.000 0.776 222 P CB 0.699 32.345 31.700 -0.090 0.000 0.881 223 S N 2.036 117.706 115.700 -0.049 0.000 2.573 223 S HA 0.243 4.713 4.470 -0.000 0.000 0.297 223 S C 1.418 175.998 174.600 -0.034 0.000 1.280 223 S CA 1.137 59.314 58.200 -0.039 0.000 1.061 223 S CB -1.152 62.030 63.200 -0.029 0.000 0.812 223 S HN 0.908 nan 8.310 nan 0.000 0.500 224 G N 2.983 111.763 108.800 -0.033 0.000 2.160 224 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.251 224 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.251 224 G C 0.453 175.338 174.900 -0.026 0.000 1.008 224 G CA 0.657 45.741 45.100 -0.027 0.000 0.724 224 G HN 1.576 nan 8.290 nan 0.000 0.514 225 S N -0.383 115.295 115.700 -0.037 0.000 2.583 225 S HA 0.426 4.896 4.470 -0.000 0.000 0.239 225 S C 1.129 175.702 174.600 -0.044 0.000 0.966 225 S CA 0.759 58.936 58.200 -0.038 0.000 0.973 225 S CB 0.006 63.164 63.200 -0.069 0.000 0.794 225 S HN 1.363 nan 8.310 nan 0.000 0.463 226 T N -1.055 113.476 114.554 -0.039 0.000 2.680 226 T HA 0.542 4.892 4.350 -0.000 0.000 0.314 226 T C 1.385 176.069 174.700 -0.025 0.000 1.045 226 T CA 0.064 62.142 62.100 -0.036 0.000 1.025 226 T CB -0.299 68.548 68.868 -0.034 0.000 1.000 226 T HN 1.276 nan 8.240 nan 0.000 0.535 227 G N 1.884 110.670 108.800 -0.024 0.000 2.583 227 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.292 227 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.292 227 G C 0.840 175.737 174.900 -0.005 0.000 1.203 227 G CA 0.925 46.011 45.100 -0.022 0.000 0.987 227 G HN 1.241 nan 8.290 nan 0.000 0.554 228 R N 0.719 121.219 120.500 0.000 0.000 2.241 228 R HA 0.187 4.527 4.340 -0.000 0.000 0.224 228 R C 2.313 178.643 176.300 0.051 0.000 1.101 228 R CA 1.838 57.957 56.100 0.032 0.000 0.995 228 R CB -0.366 29.954 30.300 0.034 0.000 0.870 228 R HN 0.498 nan 8.270 nan 0.000 0.463 229 L N 0.839 122.088 121.223 0.044 0.000 2.591 229 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 229 L C 0.707 177.617 176.870 0.066 0.000 1.133 229 L CA 0.029 54.921 54.840 0.087 0.000 0.880 229 L CB -0.129 41.973 42.059 0.071 0.000 1.033 229 L HN 0.209 nan 8.230 nan 0.000 0.450 230 L N 0.426 121.655 121.223 0.010 0.000 4.291 230 L HA -0.283 4.057 4.340 -0.000 0.000 0.413 230 L C 1.169 177.960 176.870 -0.132 0.000 1.162 230 L CA 0.316 55.134 54.840 -0.037 0.000 0.961 230 L CB -2.083 39.977 42.059 0.001 0.000 2.095 230 L HN 0.540 nan 8.230 nan 0.000 0.838 231 G N -1.010 107.706 108.800 -0.140 0.000 2.166 231 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 231 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 231 G C 0.646 175.327 174.900 -0.365 0.000 0.986 231 G CA 0.685 45.655 45.100 -0.217 0.000 0.683 231 G HN 0.434 nan 8.290 nan 0.000 0.527 232 L N -2.335 118.644 121.223 -0.406 0.000 2.467 232 L HA 0.503 4.843 4.340 -0.000 0.000 0.213 232 L C 0.651 176.996 176.870 -0.876 0.000 1.053 232 L CA 0.233 54.606 54.840 -0.778 0.000 0.847 232 L CB 0.245 41.739 42.059 -0.941 0.000 1.075 232 L HN 0.137 nan 8.230 nan 0.000 0.479 233 F N -0.609 119.257 119.950 -0.140 0.000 2.577 233 F HA 0.405 4.932 4.527 0.000 0.000 0.318 233 F C -1.744 174.008 175.800 -0.080 0.000 1.065 233 F CA -1.982 55.959 58.000 -0.098 0.000 0.929 233 F CB 0.851 39.806 39.000 -0.075 0.000 1.237 233 F HN -0.303 nan 8.300 nan 0.000 0.468 234 P HA 0.068 nan 4.420 nan 0.000 0.235 234 P C -0.872 176.456 177.300 0.047 0.000 1.177 234 P CA 0.876 64.005 63.100 0.048 0.000 0.785 234 P CB 0.314 32.032 31.700 0.029 0.000 0.885 235 D N -2.111 118.331 120.400 0.070 0.000 2.692 235 D HA 0.413 5.053 4.640 -0.000 0.000 0.303 235 D C -0.497 175.804 176.300 0.001 0.000 1.278 235 D CA -0.942 53.074 54.000 0.026 0.000 0.852 235 D CB -0.075 40.730 40.800 0.008 0.000 1.375 235 D HN -0.187 nan 8.370 nan 0.000 0.453 236 A N -0.175 122.626 122.820 -0.032 0.000 2.462 236 A HA 0.252 4.572 4.320 -0.000 0.000 0.261 236 A C 0.230 177.754 177.584 -0.101 0.000 1.323 236 A CA -0.385 51.607 52.037 -0.074 0.000 0.913 236 A CB -1.007 17.964 19.000 -0.048 0.000 1.028 236 A HN 0.388 nan 8.150 nan 0.000 0.511 237 N N 0.000 118.646 118.700 -0.089 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.997 53.050 -0.088 0.000 0.885 237 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667