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 3d39_1_E DATA FIRST_RESID 1 DATA SEQUENCE NAGVTQTPKF QVLKTGQSMT LQcAQDMNHE YMSWYRQDPG MGLRLIHYSV DATA SEQUENCE GAGITDQGEV PNGXYNVSRS TTEDFPLRLL SAAPSQTSVY FcASRPGLAG DATA SEQUENCE GRPXEQYFGP GTRLTTEDLK NVFPPEVAVF EPSEAEISHT QKATLVcLAT DATA SEQUENCE GFYPDHVELS WWVNGKEVHS GVSTDPQPLK EQPALNDSRY ALSSRLRVSA DATA SEQUENCE TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE AWGRAD 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.464 175.510 -0.076 0.000 1.280 1 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 1 N CB 0.000 38.419 38.487 -0.113 0.000 1.341 2 A N 0.894 123.669 122.820 -0.076 0.000 2.095 2 A HA 0.554 4.868 4.320 -0.011 0.000 0.212 2 A C 1.206 178.742 177.584 -0.080 0.000 1.162 2 A CA 1.546 53.546 52.037 -0.062 0.000 0.753 2 A CB -0.609 18.366 19.000 -0.043 0.000 0.840 2 A HN 1.119 nan 8.150 nan 0.000 0.468 3 G N -1.109 107.617 108.800 -0.125 0.000 2.527 3 G HA2 -0.201 3.752 3.960 -0.011 0.000 0.268 3 G HA3 -0.201 3.752 3.960 -0.011 0.000 0.268 3 G C -0.066 174.771 174.900 -0.105 0.000 1.175 3 G CA -0.038 44.967 45.100 -0.158 0.000 0.962 3 G HN 1.001 nan 8.290 nan 0.000 0.560 4 V N 2.149 122.028 119.914 -0.058 0.000 2.364 4 V HA 0.599 4.712 4.120 -0.011 0.000 0.272 4 V C 0.931 177.030 176.094 0.007 0.000 1.036 4 V CA 0.370 62.659 62.300 -0.018 0.000 0.880 4 V CB 0.570 32.403 31.823 0.016 0.000 0.991 4 V HN 1.322 nan 8.190 nan 0.000 0.460 5 T N 2.455 117.013 114.554 0.006 0.000 2.925 5 T HA 0.747 5.090 4.350 -0.011 0.000 0.285 5 T C -0.655 174.068 174.700 0.038 0.000 1.021 5 T CA -0.689 61.424 62.100 0.021 0.000 1.042 5 T CB 2.293 71.170 68.868 0.015 0.000 1.037 5 T HN 0.641 nan 8.240 nan 0.000 0.481 6 Q N 0.010 119.839 119.800 0.049 0.000 2.456 6 Q HA 0.637 4.971 4.340 -0.011 0.000 0.283 6 Q C -1.642 174.394 176.000 0.059 0.000 1.084 6 Q CA -0.723 55.129 55.803 0.081 0.000 0.801 6 Q CB 2.582 31.382 28.738 0.102 0.000 1.434 6 Q HN 0.840 nan 8.270 nan 0.000 0.419 7 T N 3.094 117.693 114.554 0.075 0.000 3.105 7 T HA 0.528 4.872 4.350 -0.011 0.000 0.321 7 T C -2.801 171.912 174.700 0.021 0.000 1.135 7 T CA -0.876 61.243 62.100 0.032 0.000 1.053 7 T CB 1.794 70.683 68.868 0.034 0.000 1.133 7 T HN 0.459 nan 8.240 nan 0.000 0.463 8 P HA 0.514 nan 4.420 nan 0.000 0.286 8 P C 0.462 177.676 177.300 -0.143 0.000 1.292 8 P CA -0.676 62.393 63.100 -0.051 0.000 0.842 8 P CB 1.549 33.228 31.700 -0.035 0.000 1.207 9 K N -0.700 119.566 120.400 -0.224 0.000 2.026 9 K HA 0.010 4.324 4.320 -0.011 0.000 0.208 9 K C 0.215 176.296 176.600 -0.865 0.000 1.048 9 K CA 1.603 57.581 56.287 -0.516 0.000 0.929 9 K CB -0.246 31.938 32.500 -0.526 0.000 0.713 9 K HN 0.397 nan 8.250 nan 0.000 0.439 10 F N -0.708 118.953 119.950 -0.483 0.000 2.588 10 F HA 0.375 4.895 4.527 -0.011 0.000 0.314 10 F C -0.479 175.106 175.800 -0.358 0.000 1.069 10 F CA -1.136 56.492 58.000 -0.620 0.000 0.931 10 F CB 2.085 40.513 39.000 -0.954 0.000 1.260 10 F HN -0.249 nan 8.300 nan 0.000 0.465 11 Q N 1.499 121.249 119.800 -0.084 0.000 2.320 11 Q HA 0.661 4.994 4.340 -0.011 0.000 0.272 11 Q C -1.943 174.164 176.000 0.177 0.000 1.023 11 Q CA -0.787 55.047 55.803 0.051 0.000 0.855 11 Q CB 2.359 31.104 28.738 0.012 0.000 1.367 11 Q HN 0.554 nan 8.270 nan 0.000 0.406 12 V N 1.677 121.678 119.914 0.145 0.000 2.581 12 V HA 0.846 4.960 4.120 -0.011 0.000 0.303 12 V C -0.622 175.531 176.094 0.098 0.000 1.041 12 V CA -0.726 61.655 62.300 0.135 0.000 0.907 12 V CB 1.445 33.338 31.823 0.117 0.000 0.994 12 V HN 0.734 nan 8.190 nan 0.000 0.442 13 L N 2.918 124.201 121.223 0.101 0.000 2.376 13 L HA 0.663 4.997 4.340 -0.011 0.000 0.258 13 L C -0.158 176.770 176.870 0.096 0.000 1.013 13 L CA -0.908 53.980 54.840 0.080 0.000 0.822 13 L CB 2.419 44.511 42.059 0.054 0.000 1.388 13 L HN 0.909 nan 8.230 nan 0.000 0.413 14 K N -0.598 119.852 120.400 0.082 0.000 2.109 14 K HA 0.486 4.800 4.320 -0.011 0.000 0.243 14 K C -0.592 176.043 176.600 0.058 0.000 1.006 14 K CA -0.632 55.704 56.287 0.082 0.000 0.917 14 K CB 0.972 33.520 32.500 0.079 0.000 1.081 14 K HN 0.428 nan 8.250 nan 0.000 0.468 15 T N 0.833 115.419 114.554 0.053 0.000 2.792 15 T HA 0.240 4.583 4.350 -0.011 0.000 0.286 15 T C 1.030 175.742 174.700 0.020 0.000 0.970 15 T CA 0.938 63.059 62.100 0.034 0.000 1.187 15 T CB 0.075 68.962 68.868 0.032 0.000 0.915 15 T HN 0.917 nan 8.240 nan 0.000 0.529 16 G N 3.032 111.836 108.800 0.006 0.000 2.253 16 G HA2 -0.175 3.779 3.960 -0.011 0.000 0.209 16 G HA3 -0.175 3.779 3.960 -0.011 0.000 0.209 16 G C 0.073 174.969 174.900 -0.007 0.000 0.997 16 G CA -0.537 44.561 45.100 -0.003 0.000 0.640 16 G HN 0.651 nan 8.290 nan 0.000 0.496 17 Q N 1.060 120.860 119.800 -0.000 0.000 2.417 17 Q HA 0.544 4.878 4.340 -0.011 0.000 0.241 17 Q C 0.582 176.569 176.000 -0.021 0.000 1.008 17 Q CA 0.476 56.277 55.803 -0.003 0.000 0.901 17 Q CB 1.103 29.848 28.738 0.010 0.000 1.259 17 Q HN 0.609 nan 8.270 nan 0.000 0.489 18 S N 0.855 116.540 115.700 -0.025 0.000 2.593 18 S HA 0.782 5.246 4.470 -0.011 0.000 0.297 18 S C -0.627 173.945 174.600 -0.046 0.000 1.112 18 S CA -0.891 57.283 58.200 -0.043 0.000 1.043 18 S CB 1.545 64.719 63.200 -0.043 0.000 1.054 18 S HN 0.611 nan 8.310 nan 0.000 0.516 19 M N 1.889 121.447 119.600 -0.071 0.000 2.325 19 M HA 0.475 4.948 4.480 -0.011 0.000 0.285 19 M C -0.998 175.232 176.300 -0.117 0.000 1.119 19 M CA -0.134 55.117 55.300 -0.080 0.000 0.959 19 M CB 2.112 34.664 32.600 -0.080 0.000 1.737 19 M HN 0.957 nan 8.290 nan 0.000 0.486 20 T N 3.501 117.992 114.554 -0.106 0.000 2.859 20 T HA 0.764 5.108 4.350 -0.011 0.000 0.281 20 T C -0.875 173.742 174.700 -0.139 0.000 1.005 20 T CA -0.747 61.270 62.100 -0.137 0.000 1.025 20 T CB 0.780 69.591 68.868 -0.095 0.000 0.977 20 T HN 0.761 nan 8.240 nan 0.000 0.458 21 L N 3.812 124.907 121.223 -0.213 0.000 2.287 21 L HA 0.436 4.770 4.340 -0.011 0.000 0.287 21 L C 0.378 177.274 176.870 0.043 0.000 1.022 21 L CA -1.155 53.601 54.840 -0.139 0.000 0.814 21 L CB 1.577 43.437 42.059 -0.332 0.000 1.217 21 L HN 0.592 nan 8.230 nan 0.000 0.420 22 Q N 2.002 121.869 119.800 0.111 0.000 2.306 22 Q HA 0.387 4.720 4.340 -0.011 0.000 0.241 22 Q C -0.510 175.647 176.000 0.261 0.000 0.948 22 Q CA -0.218 55.682 55.803 0.162 0.000 0.886 22 Q CB 2.500 31.294 28.738 0.092 0.000 1.227 22 Q HN 0.678 nan 8.270 nan 0.000 0.457 23 c N 0.521 119.261 118.600 0.233 0.000 2.891 23 c HA 0.863 5.427 4.570 -0.011 0.000 0.342 23 c C -1.307 172.852 174.090 0.114 0.000 1.126 23 c CA -0.081 56.344 56.329 0.160 0.000 1.322 23 c CB 1.075 43.661 42.510 0.125 0.000 1.763 23 c HN 0.931 nan 8.230 nan 0.000 0.491 24 A N 4.477 127.333 122.820 0.060 0.000 2.566 24 A HA 0.965 5.278 4.320 -0.011 0.000 0.292 24 A C -1.541 176.045 177.584 0.004 0.000 1.112 24 A CA -0.274 51.788 52.037 0.042 0.000 0.707 24 A CB 2.021 21.041 19.000 0.033 0.000 1.302 24 A HN 1.048 nan 8.150 nan 0.000 0.409 25 Q N 0.262 120.052 119.800 -0.018 0.000 2.426 25 Q HA 0.338 4.671 4.340 -0.011 0.000 0.278 25 Q C -1.750 174.194 176.000 -0.094 0.000 1.007 25 Q CA -0.283 55.477 55.803 -0.070 0.000 0.850 25 Q CB 2.105 30.804 28.738 -0.065 0.000 1.427 25 Q HN 0.673 nan 8.270 nan 0.000 0.391 26 D N 1.831 122.139 120.400 -0.152 0.000 2.441 26 D HA 0.242 4.876 4.640 -0.011 0.000 0.210 26 D C 0.970 177.179 176.300 -0.151 0.000 1.102 26 D CA 0.504 54.428 54.000 -0.128 0.000 0.840 26 D CB 0.582 41.304 40.800 -0.129 0.000 0.990 26 D HN 0.585 nan 8.370 nan 0.000 0.505 27 M N -1.244 118.206 119.600 -0.250 0.000 2.356 27 M HA 0.318 4.791 4.480 -0.011 0.000 0.262 27 M C -0.315 175.928 176.300 -0.096 0.000 1.097 27 M CA -0.093 55.043 55.300 -0.272 0.000 0.991 27 M CB -0.193 32.048 32.600 -0.597 0.000 1.450 27 M HN -0.241 nan 8.290 nan 0.000 0.495 28 N N 1.711 120.384 118.700 -0.045 0.000 2.740 28 N HA -0.159 4.574 4.740 -0.011 0.000 0.248 28 N C -0.713 174.890 175.510 0.154 0.000 1.062 28 N CA 0.440 53.514 53.050 0.041 0.000 0.704 28 N CB -1.449 37.058 38.487 0.033 0.000 0.968 28 N HN 0.628 nan 8.380 nan 0.000 0.547 29 H N 0.161 119.227 119.070 -0.008 0.000 2.562 29 H HA 0.100 4.650 4.556 -0.011 0.000 0.352 29 H C 0.969 176.296 175.328 -0.002 0.000 1.125 29 H CA -0.340 55.712 56.048 0.005 0.000 1.379 29 H CB 0.970 30.739 29.762 0.010 0.000 1.464 29 H HN 0.337 nan 8.280 nan 0.000 0.563 30 E N 2.067 122.326 120.200 0.098 0.000 2.276 30 E HA -0.096 4.248 4.350 -0.011 0.000 0.193 30 E C -0.338 176.277 176.600 0.025 0.000 0.983 30 E CA 0.379 56.799 56.400 0.032 0.000 0.861 30 E CB 0.493 30.198 29.700 0.009 0.000 0.817 30 E HN 0.393 nan 8.360 nan 0.000 0.485 31 Y N 1.781 122.037 120.300 -0.075 0.000 2.434 31 Y HA 0.384 4.928 4.550 -0.009 0.000 0.341 31 Y C -0.686 175.158 175.900 -0.093 0.000 0.965 31 Y CA -0.839 57.209 58.100 -0.086 0.000 1.205 31 Y CB 0.196 38.620 38.460 -0.060 0.000 1.121 31 Y HN -0.185 nan 8.280 nan 0.000 0.507 32 M N 4.208 123.850 119.600 0.070 0.000 2.465 32 M HA 0.579 5.053 4.480 -0.011 0.000 0.316 32 M C -0.649 175.692 176.300 0.067 0.000 1.121 32 M CA -0.502 54.783 55.300 -0.024 0.000 0.934 32 M CB 2.277 34.716 32.600 -0.267 0.000 1.692 32 M HN 0.479 nan 8.290 nan 0.000 0.444 33 S N 0.459 116.278 115.700 0.198 0.000 2.570 33 S HA 0.628 5.092 4.470 -0.011 0.000 0.286 33 S C -1.899 172.762 174.600 0.102 0.000 1.099 33 S CA -0.880 57.467 58.200 0.245 0.000 0.913 33 S CB 1.379 64.587 63.200 0.013 0.000 1.085 33 S HN 0.674 nan 8.310 nan 0.000 0.480 34 W N 1.294 122.668 121.300 0.124 0.000 2.475 34 W HA 0.655 5.309 4.660 -0.010 0.000 0.317 34 W C -1.102 175.346 176.519 -0.119 0.000 1.046 34 W CA -0.341 57.032 57.345 0.047 0.000 1.215 34 W CB 1.019 30.457 29.460 -0.036 0.000 1.335 34 W HN 0.633 nan 8.180 nan 0.000 0.471 35 Y N 1.719 122.331 120.300 0.521 0.000 2.630 35 Y HA 0.648 5.193 4.550 -0.008 0.000 0.337 35 Y C 0.226 176.331 175.900 0.342 0.000 1.051 35 Y CA -1.514 56.816 58.100 0.383 0.000 1.121 35 Y CB 1.720 40.413 38.460 0.389 0.000 1.299 35 Y HN 0.314 nan 8.280 nan 0.000 0.498 36 R N 0.655 121.370 120.500 0.358 0.000 2.854 36 R HA 0.679 5.013 4.340 -0.011 0.000 0.271 36 R C -1.651 174.699 176.300 0.084 0.000 0.994 36 R CA -1.143 54.971 56.100 0.022 0.000 0.945 36 R CB 2.328 32.495 30.300 -0.221 0.000 1.194 36 R HN 0.699 nan 8.270 nan 0.000 0.476 37 Q N 1.172 120.959 119.800 -0.022 0.000 2.347 37 Q HA 0.329 4.663 4.340 -0.011 0.000 0.271 37 Q C -1.681 174.309 176.000 -0.017 0.000 1.064 37 Q CA -0.732 55.100 55.803 0.048 0.000 0.800 37 Q CB 2.362 31.203 28.738 0.171 0.000 1.304 37 Q HN 0.689 nan 8.270 nan 0.000 0.438 38 D N 4.114 124.520 120.400 0.009 0.000 2.934 38 D HA 0.194 4.828 4.640 -0.011 0.000 0.230 38 D C -2.035 174.279 176.300 0.023 0.000 1.204 38 D CA -1.331 52.675 54.000 0.010 0.000 0.873 38 D CB 2.251 43.061 40.800 0.018 0.000 1.645 38 D HN 0.307 nan 8.370 nan 0.000 0.502 39 P HA -0.180 nan 4.420 nan 0.000 0.219 39 P C 1.240 178.556 177.300 0.027 0.000 1.153 39 P CA 1.476 64.595 63.100 0.031 0.000 0.865 39 P CB 0.357 32.082 31.700 0.043 0.000 0.788 40 G N -2.893 105.924 108.800 0.028 0.000 2.719 40 G HA2 -0.010 3.944 3.960 -0.011 0.000 0.211 40 G HA3 -0.010 3.944 3.960 -0.011 0.000 0.211 40 G C 1.168 176.081 174.900 0.023 0.000 1.140 40 G CA 0.178 45.293 45.100 0.025 0.000 0.790 40 G HN 0.121 nan 8.290 nan 0.000 0.529 41 M N 0.397 120.013 119.600 0.026 0.000 2.421 41 M HA 0.279 4.752 4.480 -0.011 0.000 0.258 41 M C 1.396 177.711 176.300 0.026 0.000 1.122 41 M CA 0.688 56.006 55.300 0.029 0.000 1.078 41 M CB -0.215 32.409 32.600 0.040 0.000 1.380 41 M HN 0.287 nan 8.290 nan 0.000 0.499 42 G N 2.203 111.014 108.800 0.017 0.000 2.598 42 G HA2 -0.250 3.704 3.960 -0.011 0.000 0.244 42 G HA3 -0.250 3.704 3.960 -0.011 0.000 0.244 42 G C -0.522 174.392 174.900 0.023 0.000 1.302 42 G CA -0.729 44.373 45.100 0.005 0.000 0.903 42 G HN 0.363 nan 8.290 nan 0.000 0.575 43 L N 0.845 122.070 121.223 0.005 0.000 2.360 43 L HA 0.510 4.844 4.340 -0.011 0.000 0.276 43 L C 1.195 178.151 176.870 0.142 0.000 1.121 43 L CA -0.005 54.860 54.840 0.042 0.000 0.845 43 L CB 0.666 42.656 42.059 -0.115 0.000 1.143 43 L HN 0.507 nan 8.230 nan 0.000 0.452 44 R N 2.927 123.569 120.500 0.236 0.000 2.599 44 R HA 0.488 4.822 4.340 -0.011 0.000 0.295 44 R C -1.196 175.300 176.300 0.326 0.000 0.963 44 R CA -1.166 55.072 56.100 0.231 0.000 0.883 44 R CB 2.244 32.628 30.300 0.140 0.000 1.171 44 R HN 0.296 nan 8.270 nan 0.000 0.450 45 L N 3.886 125.235 121.223 0.210 0.000 2.331 45 L HA 0.266 4.600 4.340 -0.011 0.000 0.278 45 L C 0.411 177.273 176.870 -0.013 0.000 1.106 45 L CA 0.518 55.359 54.840 0.001 0.000 0.824 45 L CB 0.754 42.758 42.059 -0.092 0.000 1.142 45 L HN 0.726 nan 8.230 nan 0.000 0.443 46 I N 3.363 123.915 120.570 -0.030 0.000 2.834 46 I HA 0.101 4.264 4.170 -0.011 0.000 0.239 46 I C 0.491 176.529 176.117 -0.131 0.000 1.073 46 I CA 0.063 61.326 61.300 -0.061 0.000 1.459 46 I CB -0.004 37.916 38.000 -0.132 0.000 1.288 46 I HN 0.534 nan 8.210 nan 0.000 0.455 47 H N -1.383 117.786 119.070 0.165 0.000 2.941 47 H HA 0.483 5.033 4.556 -0.010 0.000 0.344 47 H C -1.619 173.987 175.328 0.463 0.000 1.235 47 H CA -0.455 55.765 56.048 0.287 0.000 1.149 47 H CB 2.503 32.408 29.762 0.238 0.000 1.885 47 H HN 0.048 nan 8.280 nan 0.000 0.558 48 Y N -1.514 119.018 120.300 0.386 0.000 2.713 48 Y HA 0.509 5.054 4.550 -0.009 0.000 0.335 48 Y C -1.504 174.415 175.900 0.031 0.000 1.222 48 Y CA -1.046 57.198 58.100 0.240 0.000 1.061 48 Y CB 1.270 39.779 38.460 0.081 0.000 1.314 48 Y HN 0.482 nan 8.280 nan 0.000 0.453 49 S N 0.992 116.467 115.700 -0.376 0.000 2.649 49 S HA 0.490 4.954 4.470 -0.011 0.000 0.274 49 S C -0.516 173.745 174.600 -0.565 0.000 1.176 49 S CA -0.088 57.777 58.200 -0.559 0.000 0.988 49 S CB 0.960 63.735 63.200 -0.709 0.000 1.071 49 S HN 1.746 nan 8.310 nan 0.000 0.478 50 V N 2.250 121.834 119.914 -0.551 0.000 3.542 50 V HA 0.759 4.872 4.120 -0.011 0.000 0.296 50 V C 0.787 176.734 176.094 -0.245 0.000 1.364 50 V CA 0.740 62.754 62.300 -0.476 0.000 1.118 50 V CB -0.366 31.161 31.823 -0.494 0.000 0.972 50 V HN 0.991 nan 8.190 nan 0.000 0.430 51 G N -0.832 107.833 108.800 -0.224 0.000 2.550 51 G HA2 0.633 4.587 3.960 -0.011 0.000 0.293 51 G HA3 0.633 4.587 3.960 -0.011 0.000 0.293 51 G C -0.947 173.871 174.900 -0.136 0.000 1.402 51 G CA -0.376 44.640 45.100 -0.140 0.000 0.784 51 G HN 0.714 nan 8.290 nan 0.000 0.482 52 A N -1.025 121.743 122.820 -0.087 0.000 2.401 52 A HA 0.649 4.963 4.320 -0.011 0.000 0.259 52 A C 1.485 179.035 177.584 -0.056 0.000 1.103 52 A CA 1.188 53.186 52.037 -0.065 0.000 0.789 52 A CB 0.161 19.139 19.000 -0.036 0.000 1.035 52 A HN 2.788 nan 8.150 nan 0.000 0.491 53 G N 0.798 109.573 108.800 -0.042 0.000 2.258 53 G HA2 -0.209 3.745 3.960 -0.011 0.000 0.233 53 G HA3 -0.209 3.745 3.960 -0.011 0.000 0.233 53 G C 0.189 175.065 174.900 -0.041 0.000 1.006 53 G CA 0.409 45.491 45.100 -0.030 0.000 0.620 53 G HN 1.872 nan 8.290 nan 0.000 0.511 54 I N -0.500 120.026 120.570 -0.074 0.000 2.509 54 I HA 0.893 5.057 4.170 -0.011 0.000 0.293 54 I C -0.176 175.863 176.117 -0.129 0.000 1.020 54 I CA -0.277 60.967 61.300 -0.094 0.000 1.088 54 I CB 2.469 40.401 38.000 -0.114 0.000 1.267 54 I HN 0.397 nan 8.210 nan 0.000 0.430 55 T N 0.758 115.250 114.554 -0.104 0.000 2.868 55 T HA 0.667 5.010 4.350 -0.011 0.000 0.306 55 T C -1.570 173.071 174.700 -0.098 0.000 1.224 55 T CA -0.401 61.641 62.100 -0.097 0.000 1.012 55 T CB 2.198 71.101 68.868 0.058 0.000 1.221 55 T HN 0.862 nan 8.240 nan 0.000 0.499 56 D N 0.184 120.504 120.400 -0.132 0.000 2.602 56 D HA 0.349 4.982 4.640 -0.011 0.000 0.236 56 D C -0.643 175.787 176.300 0.216 0.000 1.209 56 D CA -0.480 53.511 54.000 -0.016 0.000 0.831 56 D CB 2.179 42.891 40.800 -0.146 0.000 1.478 56 D HN 0.852 nan 8.370 nan 0.000 0.438 57 Q N 0.462 120.407 119.800 0.241 0.000 2.471 57 Q HA 0.595 4.929 4.340 -0.011 0.000 0.223 57 Q C 0.090 176.201 176.000 0.186 0.000 1.045 57 Q CA -0.645 55.231 55.803 0.122 0.000 0.956 57 Q CB 1.065 29.807 28.738 0.008 0.000 1.249 57 Q HN 0.384 nan 8.270 nan 0.000 0.549 58 G N -0.078 108.737 108.800 0.026 0.000 3.212 58 G HA2 0.199 4.153 3.960 -0.011 0.000 0.188 58 G HA3 0.199 4.153 3.960 -0.011 0.000 0.188 58 G C -0.113 174.787 174.900 -0.002 0.000 1.254 58 G CA -0.209 44.906 45.100 0.025 0.000 0.957 58 G HN 0.797 nan 8.290 nan 0.000 0.596 59 E N -1.161 119.042 120.200 0.006 0.000 2.208 59 E HA -0.007 4.337 4.350 -0.011 0.000 0.193 59 E C 0.953 177.575 176.600 0.036 0.000 0.988 59 E CA 1.035 57.450 56.400 0.025 0.000 0.828 59 E CB -0.028 29.694 29.700 0.037 0.000 0.763 59 E HN 0.321 nan 8.360 nan 0.000 0.478 60 V N -1.387 118.549 119.914 0.036 0.000 2.454 60 V HA 0.296 4.410 4.120 -0.011 0.000 0.255 60 V C -2.286 173.872 176.094 0.106 0.000 1.009 60 V CA -1.376 60.975 62.300 0.085 0.000 1.149 60 V CB 0.775 32.678 31.823 0.133 0.000 1.418 60 V HN -0.005 nan 8.190 nan 0.000 0.567 61 P HA 0.110 nan 4.420 nan 0.000 0.261 61 P C 0.439 177.853 177.300 0.191 0.000 1.268 61 P CA 0.151 63.231 63.100 -0.033 0.000 0.833 61 P CB 0.289 31.817 31.700 -0.287 0.000 1.231 62 N N 1.545 120.335 118.700 0.151 0.000 2.438 62 N HA 0.313 5.046 4.740 -0.011 0.000 0.267 62 N C 0.697 176.161 175.510 -0.075 0.000 1.222 62 N CA 1.746 54.831 53.050 0.058 0.000 0.930 62 N CB -0.500 38.008 38.487 0.035 0.000 1.083 62 N HN 0.271 nan 8.380 nan 0.000 0.476 66 N N 0.453 119.178 118.700 0.041 0.000 2.229 66 N HA 0.829 5.563 4.740 -0.011 0.000 0.298 66 N C -2.352 172.987 175.510 -0.284 0.000 1.114 66 N CA -0.565 52.410 53.050 -0.124 0.000 0.776 66 N CB 2.512 40.948 38.487 -0.086 0.000 1.501 66 N HN 0.553 nan 8.380 nan 0.000 0.474 67 V N 1.176 120.848 119.914 -0.404 0.000 3.007 67 V HA 0.830 4.944 4.120 -0.011 0.000 0.311 67 V C -1.223 174.780 176.094 -0.151 0.000 1.120 67 V CA -0.353 61.732 62.300 -0.359 0.000 0.980 67 V CB 2.075 33.597 31.823 -0.500 0.000 1.033 67 V HN 1.004 nan 8.190 nan 0.000 0.429 68 S N 4.091 119.775 115.700 -0.028 0.000 2.541 68 S HA 0.762 5.226 4.470 -0.011 0.000 0.271 68 S C -1.083 173.660 174.600 0.238 0.000 1.133 68 S CA -0.921 57.327 58.200 0.079 0.000 0.876 68 S CB 2.094 65.308 63.200 0.023 0.000 1.105 68 S HN 0.820 nan 8.310 nan 0.000 0.470 69 R N 1.535 122.162 120.500 0.211 0.000 2.494 69 R HA 0.473 4.806 4.340 -0.011 0.000 0.284 69 R C 0.650 176.997 176.300 0.080 0.000 1.525 69 R CA 0.147 56.367 56.100 0.200 0.000 1.460 69 R CB 0.179 30.521 30.300 0.070 0.000 1.134 69 R HN 0.814 nan 8.270 nan 0.000 0.592 70 S N -0.109 115.637 115.700 0.077 0.000 2.478 70 S HA 0.014 4.478 4.470 -0.011 0.000 0.222 70 S C 0.818 175.435 174.600 0.028 0.000 1.008 70 S CA 0.599 58.822 58.200 0.039 0.000 0.928 70 S CB 0.009 63.229 63.200 0.033 0.000 0.781 70 S HN 0.594 nan 8.310 nan 0.000 0.518 71 T N -2.025 112.551 114.554 0.037 0.000 2.907 71 T HA 0.481 4.825 4.350 -0.011 0.000 0.290 71 T C 0.845 175.554 174.700 0.015 0.000 1.066 71 T CA -0.399 61.714 62.100 0.022 0.000 1.012 71 T CB 1.200 70.083 68.868 0.025 0.000 1.184 71 T HN -0.064 nan 8.240 nan 0.000 0.522 72 T N 0.894 115.450 114.554 0.002 0.000 2.759 72 T HA -0.093 4.251 4.350 -0.011 0.000 0.269 72 T C 1.483 176.186 174.700 0.005 0.000 1.042 72 T CA 1.897 63.993 62.100 -0.006 0.000 1.140 72 T CB -0.310 68.557 68.868 -0.001 0.000 0.864 72 T HN 0.756 nan 8.240 nan 0.000 0.455 73 E N 0.745 120.956 120.200 0.017 0.000 2.170 73 E HA 0.037 4.380 4.350 -0.011 0.000 0.191 73 E C 0.095 176.729 176.600 0.057 0.000 0.981 73 E CA 0.587 57.000 56.400 0.022 0.000 0.830 73 E CB 0.217 29.924 29.700 0.012 0.000 0.775 73 E HN 0.469 nan 8.360 nan 0.000 0.470 74 D N -0.065 120.386 120.400 0.084 0.000 2.256 74 D HA 0.165 4.799 4.640 -0.011 0.000 0.240 74 D C -1.039 175.415 176.300 0.256 0.000 1.062 74 D CA -0.444 53.639 54.000 0.140 0.000 0.832 74 D CB 1.427 42.291 40.800 0.106 0.000 1.135 74 D HN -0.071 nan 8.370 nan 0.000 0.484 75 F N 3.851 123.859 119.950 0.097 0.000 2.584 75 F HA 0.263 4.784 4.527 -0.011 0.000 0.328 75 F C -2.519 173.492 175.800 0.352 0.000 1.407 75 F CA -2.767 55.333 58.000 0.166 0.000 1.145 75 F CB 0.966 40.033 39.000 0.111 0.000 1.440 75 F HN -0.017 nan 8.300 nan 0.000 0.580 76 P HA 0.100 nan 4.420 nan 0.000 0.271 76 P C -0.577 176.605 177.300 -0.196 0.000 1.220 76 P CA -0.139 63.000 63.100 0.065 0.000 0.768 76 P CB 1.761 33.471 31.700 0.018 0.000 0.848 77 L N 5.443 126.386 121.223 -0.467 0.000 2.276 77 L HA 0.370 4.704 4.340 -0.011 0.000 0.286 77 L C 0.596 177.167 176.870 -0.499 0.000 1.061 77 L CA -0.228 54.123 54.840 -0.813 0.000 0.807 77 L CB 0.374 41.372 42.059 -1.768 0.000 1.177 77 L HN 0.390 nan 8.230 nan 0.000 0.429 78 R N 4.180 124.485 120.500 -0.325 0.000 2.740 78 R HA 0.744 5.078 4.340 -0.011 0.000 0.282 78 R C -1.682 174.524 176.300 -0.158 0.000 0.969 78 R CA -0.998 54.969 56.100 -0.221 0.000 0.918 78 R CB 1.285 31.494 30.300 -0.151 0.000 1.175 78 R HN 0.440 nan 8.270 nan 0.000 0.464 79 L N 3.037 124.171 121.223 -0.149 0.000 2.305 79 L HA 0.260 4.594 4.340 -0.011 0.000 0.284 79 L C 0.642 177.443 176.870 -0.116 0.000 1.013 79 L CA -0.461 54.293 54.840 -0.142 0.000 0.819 79 L CB 1.729 43.691 42.059 -0.162 0.000 1.227 79 L HN 0.698 nan 8.230 nan 0.000 0.417 80 L N 1.655 122.815 121.223 -0.104 0.000 2.253 80 L HA 0.301 4.635 4.340 -0.011 0.000 0.205 80 L C 0.831 177.663 176.870 -0.064 0.000 1.078 80 L CA 1.024 55.819 54.840 -0.074 0.000 0.805 80 L CB 0.284 42.307 42.059 -0.059 0.000 0.963 80 L HN 0.573 nan 8.230 nan 0.000 0.459 81 S N 0.462 116.116 115.700 -0.075 0.000 2.718 81 S HA 0.742 5.206 4.470 -0.011 0.000 0.294 81 S C -0.175 174.383 174.600 -0.070 0.000 1.157 81 S CA -0.463 57.702 58.200 -0.058 0.000 1.121 81 S CB 0.318 63.490 63.200 -0.047 0.000 1.015 81 S HN 0.461 nan 8.310 nan 0.000 0.479 82 A N 3.748 126.536 122.820 -0.054 0.000 2.425 82 A HA 0.757 5.071 4.320 -0.011 0.000 0.249 82 A C 0.550 178.120 177.584 -0.023 0.000 1.084 82 A CA 0.056 52.064 52.037 -0.049 0.000 0.781 82 A CB 0.181 19.168 19.000 -0.021 0.000 1.019 82 A HN 1.371 nan 8.150 nan 0.000 0.490 83 A N 2.895 125.702 122.820 -0.022 0.000 2.454 83 A HA 0.793 5.107 4.320 -0.011 0.000 0.302 83 A C -2.355 175.253 177.584 0.039 0.000 1.079 83 A CA -1.675 50.363 52.037 0.002 0.000 0.731 83 A CB 1.062 20.048 19.000 -0.023 0.000 1.299 83 A HN 0.467 nan 8.150 nan 0.000 0.413 84 P HA -0.052 nan 4.420 nan 0.000 0.234 84 P C 1.051 178.406 177.300 0.092 0.000 1.167 84 P CA 1.515 64.666 63.100 0.085 0.000 0.763 84 P CB 0.158 31.908 31.700 0.083 0.000 0.835 85 S N -1.903 113.842 115.700 0.075 0.000 2.593 85 S HA 0.047 4.511 4.470 -0.011 0.000 0.217 85 S C 1.445 176.121 174.600 0.127 0.000 0.966 85 S CA 0.107 58.359 58.200 0.086 0.000 0.914 85 S CB -0.573 62.665 63.200 0.063 0.000 0.776 85 S HN 0.198 nan 8.310 nan 0.000 0.523 86 Q N 1.217 121.102 119.800 0.142 0.000 2.220 86 Q HA 0.190 4.524 4.340 -0.011 0.000 0.205 86 Q C -0.518 175.660 176.000 0.295 0.000 0.865 86 Q CA -0.059 55.903 55.803 0.264 0.000 0.960 86 Q CB 0.431 29.276 28.738 0.177 0.000 1.097 86 Q HN 0.343 nan 8.270 nan 0.000 0.493 87 T N 0.834 115.502 114.554 0.191 0.000 2.775 87 T HA 0.241 4.584 4.350 -0.011 0.000 0.281 87 T C -0.251 174.513 174.700 0.106 0.000 0.908 87 T CA 0.268 62.469 62.100 0.167 0.000 1.123 87 T CB 0.326 69.281 68.868 0.146 0.000 0.879 87 T HN 0.017 nan 8.240 nan 0.000 0.547 88 S N 2.007 117.744 115.700 0.061 0.000 2.683 88 S HA 0.571 5.035 4.470 -0.011 0.000 0.269 88 S C -1.434 172.987 174.600 -0.299 0.000 1.165 88 S CA -0.684 57.415 58.200 -0.168 0.000 0.840 88 S CB 1.126 64.091 63.200 -0.392 0.000 1.169 88 S HN 0.340 nan 8.310 nan 0.000 0.490 89 V N 2.699 122.340 119.914 -0.455 0.000 2.357 89 V HA 0.483 4.597 4.120 -0.011 0.000 0.284 89 V C -1.483 174.183 176.094 -0.714 0.000 1.018 89 V CA -0.387 61.614 62.300 -0.498 0.000 0.841 89 V CB 0.579 32.143 31.823 -0.432 0.000 0.991 89 V HN 0.760 nan 8.190 nan 0.000 0.437 90 Y N 4.658 124.779 120.300 -0.298 0.000 2.326 90 Y HA 0.637 5.181 4.550 -0.009 0.000 0.337 90 Y C -0.238 175.592 175.900 -0.117 0.000 1.023 90 Y CA -0.451 57.603 58.100 -0.075 0.000 1.143 90 Y CB 1.182 39.651 38.460 0.015 0.000 1.183 90 Y HN 0.501 nan 8.280 nan 0.000 0.485 91 F N 1.680 121.917 119.950 0.480 0.000 2.495 91 F HA 0.473 4.995 4.527 -0.008 0.000 0.327 91 F C 0.092 176.043 175.800 0.251 0.000 1.103 91 F CA -1.037 57.182 58.000 0.365 0.000 0.949 91 F CB 1.005 40.204 39.000 0.331 0.000 1.142 91 F HN 0.422 nan 8.300 nan 0.000 0.457 92 c N 2.443 121.058 118.600 0.026 0.000 2.459 92 c HA 0.918 5.481 4.570 -0.011 0.000 0.374 92 c C 0.095 174.170 174.090 -0.024 0.000 1.241 92 c CA -0.051 55.978 56.329 -0.499 0.000 2.352 92 c CB -0.047 42.091 42.510 -0.619 0.000 2.490 92 c HN 0.933 nan 8.230 nan 0.000 0.583 93 A N 2.397 125.150 122.820 -0.111 0.000 2.587 93 A HA 0.836 5.150 4.320 -0.011 0.000 0.293 93 A C -0.828 176.699 177.584 -0.095 0.000 1.087 93 A CA -0.229 51.689 52.037 -0.198 0.000 0.692 93 A CB 1.684 20.389 19.000 -0.492 0.000 1.291 93 A HN 1.188 nan 8.150 nan 0.000 0.407 94 S N 0.513 116.180 115.700 -0.055 0.000 2.588 94 S HA 0.883 5.347 4.470 -0.011 0.000 0.275 94 S C -0.946 173.737 174.600 0.140 0.000 1.130 94 S CA -0.611 57.651 58.200 0.104 0.000 0.855 94 S CB 1.785 65.101 63.200 0.192 0.000 1.116 94 S HN 1.043 nan 8.310 nan 0.000 0.472 95 R N 1.602 122.133 120.500 0.052 0.000 2.629 95 R HA 0.395 4.729 4.340 -0.011 0.000 0.266 95 R C -2.516 173.439 176.300 -0.574 0.000 1.051 95 R CA -1.793 54.118 56.100 -0.316 0.000 0.895 95 R CB 1.951 31.980 30.300 -0.451 0.000 1.246 95 R HN 0.430 nan 8.270 nan 0.000 0.459 96 P HA 0.025 nan 4.420 nan 0.000 0.219 96 P C 0.625 177.828 177.300 -0.163 0.000 1.150 96 P CA 1.501 64.257 63.100 -0.573 0.000 0.814 96 P CB 0.356 31.848 31.700 -0.348 0.000 0.787 97 G N -0.407 108.351 108.800 -0.070 0.000 2.536 97 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.277 97 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.277 97 G C 0.162 175.070 174.900 0.014 0.000 1.155 97 G CA 0.154 45.291 45.100 0.062 0.000 0.960 97 G HN 0.227 nan 8.290 nan 0.000 0.544 98 L N 1.968 123.199 121.223 0.013 0.000 2.693 98 L HA 0.629 4.963 4.340 -0.011 0.000 0.235 98 L C 2.861 179.731 176.870 0.000 0.000 1.127 98 L CA 1.651 56.494 54.840 0.005 0.000 0.914 98 L CB -0.107 41.956 42.059 0.006 0.000 1.193 98 L HN 0.924 nan 8.230 nan 0.000 0.502 99 A N -0.661 122.159 122.820 -0.000 0.000 1.975 99 A HA 0.451 4.765 4.320 -0.011 0.000 0.215 99 A C 1.514 179.106 177.584 0.013 0.000 1.170 99 A CA 1.109 53.153 52.037 0.011 0.000 0.656 99 A CB -0.144 18.873 19.000 0.028 0.000 0.821 99 A HN 0.341 nan 8.150 nan 0.000 0.449 100 G N -1.009 107.792 108.800 0.002 0.000 5.528 100 G HA2 0.390 4.343 3.960 -0.011 0.000 0.194 100 G HA3 0.390 4.343 3.960 -0.011 0.000 0.194 100 G C 0.495 175.392 174.900 -0.005 0.000 0.679 100 G CA 0.243 45.349 45.100 0.011 0.000 0.640 100 G HN 0.787 nan 8.290 nan 0.000 0.397 101 G N 1.902 110.691 108.800 -0.019 0.000 2.467 101 G HA2 0.152 4.106 3.960 -0.011 0.000 0.283 101 G HA3 0.152 4.106 3.960 -0.011 0.000 0.283 101 G C 0.653 175.539 174.900 -0.023 0.000 0.615 101 G CA -0.102 44.980 45.100 -0.031 0.000 2.098 101 G HN 0.733 nan 8.290 nan 0.000 0.546 102 R N 1.651 122.140 120.500 -0.017 0.000 2.215 102 R HA 0.447 4.780 4.340 -0.011 0.000 0.336 102 R C -2.800 173.477 176.300 -0.040 0.000 0.996 102 R CA -1.962 54.132 56.100 -0.010 0.000 0.847 102 R CB 1.614 31.929 30.300 0.025 0.000 1.127 102 R HN 0.050 nan 8.270 nan 0.000 0.465 106 Q N 2.093 121.600 119.800 -0.488 0.000 2.257 106 Q HA 0.467 4.800 4.340 -0.011 0.000 0.255 106 Q C -1.435 174.231 176.000 -0.558 0.000 0.920 106 Q CA -0.598 54.935 55.803 -0.450 0.000 0.927 106 Q CB 0.751 29.238 28.738 -0.420 0.000 1.229 106 Q HN 0.596 nan 8.270 nan 0.000 0.433 107 Y N 2.965 123.176 120.300 -0.149 0.000 2.364 107 Y HA 0.404 4.949 4.550 -0.009 0.000 0.340 107 Y C -0.733 175.096 175.900 -0.119 0.000 0.975 107 Y CA -0.661 57.403 58.100 -0.060 0.000 1.089 107 Y CB 1.083 39.546 38.460 0.006 0.000 1.192 107 Y HN 0.554 nan 8.280 nan 0.000 0.454 108 F N 0.893 120.882 119.950 0.065 0.000 2.380 108 F HA 0.640 5.161 4.527 -0.011 0.000 0.321 108 F C 1.105 176.929 175.800 0.041 0.000 1.103 108 F CA -0.437 57.567 58.000 0.005 0.000 1.067 108 F CB 0.919 39.828 39.000 -0.152 0.000 1.265 108 F HN 0.571 nan 8.300 nan 0.000 0.517 109 G N 0.521 109.498 108.800 0.295 0.000 2.547 109 G HA2 0.394 4.347 3.960 -0.011 0.000 0.291 109 G HA3 0.394 4.347 3.960 -0.011 0.000 0.291 109 G C -2.200 172.859 174.900 0.265 0.000 1.211 109 G CA -1.178 44.044 45.100 0.204 0.000 0.950 109 G HN 0.424 nan 8.290 nan 0.000 0.504 110 P HA 0.184 nan 4.420 nan 0.000 0.229 110 P C 0.782 178.183 177.300 0.169 0.000 1.160 110 P CA 1.240 64.426 63.100 0.143 0.000 0.777 110 P CB 0.235 31.964 31.700 0.048 0.000 0.814 111 G N -1.882 107.009 108.800 0.151 0.000 2.629 111 G HA2 -0.009 3.945 3.960 -0.011 0.000 0.686 111 G HA3 -0.009 3.945 3.960 -0.011 0.000 0.686 111 G C -0.970 173.821 174.900 -0.182 0.000 1.232 111 G CA -0.857 44.178 45.100 -0.107 0.000 0.803 111 G HN -0.000 nan 8.290 nan 0.000 0.638 112 T N 1.602 116.030 114.554 -0.211 0.000 2.840 112 T HA 0.604 4.948 4.350 -0.011 0.000 0.287 112 T C 0.300 174.863 174.700 -0.229 0.000 0.991 112 T CA -0.609 61.378 62.100 -0.189 0.000 0.964 112 T CB 1.028 69.892 68.868 -0.006 0.000 0.954 112 T HN 0.653 nan 8.240 nan 0.000 0.438 113 R N 2.290 122.559 120.500 -0.384 0.000 2.265 113 R HA 0.656 4.990 4.340 -0.011 0.000 0.319 113 R C -1.019 175.202 176.300 -0.130 0.000 1.006 113 R CA -0.832 55.110 56.100 -0.264 0.000 0.880 113 R CB 0.879 30.987 30.300 -0.321 0.000 1.077 113 R HN 0.257 nan 8.270 nan 0.000 0.454 114 L N 1.777 123.055 121.223 0.091 0.000 2.408 114 L HA 0.567 4.900 4.340 -0.011 0.000 0.268 114 L C -0.843 176.176 176.870 0.250 0.000 0.986 114 L CA 0.043 54.998 54.840 0.192 0.000 0.820 114 L CB 2.499 44.718 42.059 0.267 0.000 1.303 114 L HN 0.589 nan 8.230 nan 0.000 0.411 115 T N 1.824 116.529 114.554 0.251 0.000 2.804 115 T HA 0.869 5.212 4.350 -0.011 0.000 0.290 115 T C -1.167 173.622 174.700 0.149 0.000 1.099 115 T CA -0.532 61.664 62.100 0.161 0.000 1.011 115 T CB 1.939 70.806 68.868 -0.002 0.000 1.291 115 T HN 0.799 nan 8.240 nan 0.000 0.523 116 T N -0.301 114.362 114.554 0.182 0.000 2.913 116 T HA 0.167 4.510 4.350 -0.011 0.000 0.341 116 T C 0.179 174.955 174.700 0.127 0.000 1.855 116 T CA -0.141 62.075 62.100 0.195 0.000 1.049 116 T CB 0.801 69.853 68.868 0.307 0.000 1.769 116 T HN 0.762 nan 8.240 nan 0.000 0.511 117 E N 1.395 121.652 120.200 0.094 0.000 2.106 117 E HA 0.109 4.453 4.350 -0.011 0.000 0.192 117 E C 0.342 176.977 176.600 0.058 0.000 0.984 117 E CA 1.133 57.571 56.400 0.063 0.000 0.806 117 E CB 0.139 29.865 29.700 0.043 0.000 0.750 117 E HN 0.579 nan 8.360 nan 0.000 0.458 118 D N -0.232 120.209 120.400 0.069 0.000 2.947 118 D HA 0.070 4.704 4.640 -0.011 0.000 0.224 118 D C 0.181 176.543 176.300 0.102 0.000 1.230 118 D CA -0.826 53.213 54.000 0.064 0.000 0.871 118 D CB 1.617 42.437 40.800 0.033 0.000 1.671 118 D HN 0.132 nan 8.370 nan 0.000 0.507 119 L N 1.056 122.353 121.223 0.125 0.000 2.629 119 L HA 0.419 4.753 4.340 -0.011 0.000 0.230 119 L C 0.902 177.921 176.870 0.249 0.000 1.151 119 L CA -0.320 54.638 54.840 0.196 0.000 0.924 119 L CB -0.115 42.066 42.059 0.205 0.000 1.137 119 L HN 0.288 nan 8.230 nan 0.000 0.457 120 K N 0.514 121.003 120.400 0.148 0.000 2.555 120 K HA 0.034 4.348 4.320 -0.011 0.000 0.193 120 K C 1.127 177.808 176.600 0.134 0.000 1.032 120 K CA 0.221 56.574 56.287 0.109 0.000 1.004 120 K CB -0.002 32.474 32.500 -0.039 0.000 0.804 120 K HN 0.488 nan 8.250 nan 0.000 0.496 121 N N 0.480 119.283 118.700 0.171 0.000 2.494 121 N HA -0.060 4.674 4.740 -0.011 0.000 0.182 121 N C -0.124 175.618 175.510 0.388 0.000 1.076 121 N CA 0.476 53.650 53.050 0.206 0.000 0.908 121 N CB 0.349 38.838 38.487 0.003 0.000 0.967 121 N HN -0.086 nan 8.380 nan 0.000 0.449 122 V N 2.185 122.276 119.914 0.294 0.000 2.455 122 V HA 0.203 4.316 4.120 -0.011 0.000 0.273 122 V C -0.358 175.759 176.094 0.038 0.000 1.045 122 V CA 0.054 62.559 62.300 0.341 0.000 0.976 122 V CB -0.199 31.788 31.823 0.273 0.000 0.993 122 V HN -0.054 nan 8.190 nan 0.000 0.475 123 F N 6.518 126.624 119.950 0.259 0.000 2.556 123 F HA 0.597 5.117 4.527 -0.011 0.000 0.314 123 F C -2.231 173.415 175.800 -0.256 0.000 1.106 123 F CA -2.260 55.779 58.000 0.065 0.000 0.911 123 F CB 2.813 41.862 39.000 0.082 0.000 1.190 123 F HN 0.317 nan 8.300 nan 0.000 0.448 124 P HA 0.282 nan 4.420 nan 0.000 0.278 124 P C -2.835 174.246 177.300 -0.365 0.000 1.258 124 P CA -1.966 60.606 63.100 -0.880 0.000 0.811 124 P CB 0.690 32.110 31.700 -0.467 0.000 1.063 125 P HA 0.168 nan 4.420 nan 0.000 0.277 125 P C -0.439 176.836 177.300 -0.042 0.000 1.240 125 P CA -0.031 63.038 63.100 -0.052 0.000 0.798 125 P CB 0.796 32.409 31.700 -0.146 0.000 0.979 126 E N 1.097 121.317 120.200 0.033 0.000 2.259 126 E HA 0.332 4.676 4.350 -0.011 0.000 0.281 126 E C -0.420 176.196 176.600 0.026 0.000 1.027 126 E CA -0.722 55.691 56.400 0.023 0.000 0.838 126 E CB 1.281 31.006 29.700 0.042 0.000 1.066 126 E HN 0.191 nan 8.360 nan 0.000 0.401 127 V N 1.435 121.346 119.914 -0.006 0.000 2.555 127 V HA 0.700 4.814 4.120 -0.011 0.000 0.302 127 V C -0.180 175.903 176.094 -0.018 0.000 1.038 127 V CA -0.742 61.549 62.300 -0.015 0.000 0.887 127 V CB 1.615 33.398 31.823 -0.065 0.000 0.991 127 V HN 0.809 nan 8.190 nan 0.000 0.434 128 A N 3.873 126.696 122.820 0.005 0.000 2.475 128 A HA 0.898 5.212 4.320 -0.011 0.000 0.301 128 A C -1.231 176.321 177.584 -0.054 0.000 1.059 128 A CA -0.576 51.411 52.037 -0.084 0.000 0.710 128 A CB 2.064 20.970 19.000 -0.157 0.000 1.288 128 A HN 0.622 nan 8.150 nan 0.000 0.408 129 V N 1.726 121.553 119.914 -0.144 0.000 2.459 129 V HA 0.525 4.639 4.120 -0.011 0.000 0.295 129 V C -1.015 174.975 176.094 -0.173 0.000 1.029 129 V CA -0.202 62.104 62.300 0.010 0.000 0.874 129 V CB 1.048 32.931 31.823 0.100 0.000 0.985 129 V HN 0.698 nan 8.190 nan 0.000 0.438 130 F N 2.084 122.082 119.950 0.080 0.000 2.436 130 F HA 0.481 5.002 4.527 -0.010 0.000 0.340 130 F C 0.698 176.487 175.800 -0.018 0.000 1.113 130 F CA -0.581 57.442 58.000 0.039 0.000 1.022 130 F CB 1.370 40.385 39.000 0.025 0.000 1.128 130 F HN 0.445 nan 8.300 nan 0.000 0.466 131 E N 4.024 124.288 120.200 0.107 0.000 2.301 131 E HA 0.240 4.584 4.350 -0.011 0.000 0.275 131 E C -2.212 174.300 176.600 -0.146 0.000 1.030 131 E CA -2.004 54.362 56.400 -0.056 0.000 0.852 131 E CB 0.477 30.255 29.700 0.130 0.000 1.060 131 E HN 0.225 nan 8.360 nan 0.000 0.401 132 P HA -0.137 nan 4.420 nan 0.000 0.261 132 P C -0.352 176.851 177.300 -0.162 0.000 1.158 132 P CA 0.369 63.239 63.100 -0.382 0.000 0.758 132 P CB 0.387 31.645 31.700 -0.737 0.000 0.763 133 S N 2.501 118.146 115.700 -0.091 0.000 2.562 133 S HA 0.002 4.466 4.470 -0.011 0.000 0.281 133 S C 1.295 175.893 174.600 -0.003 0.000 1.333 133 S CA -0.253 57.934 58.200 -0.023 0.000 1.052 133 S CB 0.205 63.394 63.200 -0.018 0.000 0.884 133 S HN 0.397 nan 8.310 nan 0.000 0.506 134 E N 3.488 123.709 120.200 0.036 0.000 2.110 134 E HA -0.137 4.207 4.350 -0.011 0.000 0.193 134 E C 2.299 178.927 176.600 0.047 0.000 0.988 134 E CA 1.232 57.668 56.400 0.059 0.000 0.804 134 E CB -0.406 29.335 29.700 0.068 0.000 0.745 134 E HN 0.843 nan 8.360 nan 0.000 0.458 135 A N 1.884 124.722 122.820 0.030 0.000 1.940 135 A HA -0.273 4.041 4.320 -0.011 0.000 0.219 135 A C 2.128 179.741 177.584 0.049 0.000 1.176 135 A CA 1.708 53.760 52.037 0.025 0.000 0.631 135 A CB -0.481 18.520 19.000 0.001 0.000 0.814 135 A HN 0.314 nan 8.150 nan 0.000 0.446 136 E N -0.141 120.079 120.200 0.033 0.000 2.051 136 E HA -0.170 4.173 4.350 -0.011 0.000 0.192 136 E C 1.906 178.533 176.600 0.046 0.000 0.991 136 E CA 1.300 57.722 56.400 0.038 0.000 0.799 136 E CB -0.228 29.460 29.700 -0.020 0.000 0.748 136 E HN 0.659 nan 8.360 nan 0.000 0.449 137 I N 0.566 121.155 120.570 0.033 0.000 2.226 137 I HA -0.245 3.918 4.170 -0.011 0.000 0.245 137 I C 2.739 178.900 176.117 0.072 0.000 1.100 137 I CA 0.892 62.223 61.300 0.052 0.000 1.374 137 I CB -0.314 37.735 38.000 0.083 0.000 1.057 137 I HN 0.150 nan 8.210 nan 0.000 0.413 138 S N -0.149 115.600 115.700 0.081 0.000 2.359 138 S HA -0.295 4.168 4.470 -0.011 0.000 0.224 138 S C 2.172 176.850 174.600 0.130 0.000 1.035 138 S CA 1.783 60.037 58.200 0.090 0.000 1.018 138 S CB -0.293 62.951 63.200 0.074 0.000 0.876 138 S HN 0.489 nan 8.310 nan 0.000 0.448 139 H N 0.235 119.310 119.070 0.008 0.000 2.403 139 H HA 0.079 4.629 4.556 -0.011 0.000 0.298 139 H C 2.194 177.523 175.328 0.002 0.000 1.059 139 H CA 2.057 58.106 56.048 0.003 0.000 1.363 139 H CB -0.188 29.572 29.762 -0.003 0.000 1.410 139 H HN 0.570 nan 8.280 nan 0.000 0.528 140 T N -3.729 110.814 114.554 -0.017 0.000 2.959 140 T HA 0.120 4.463 4.350 -0.011 0.000 0.254 140 T C 0.682 175.358 174.700 -0.040 0.000 1.003 140 T CA 0.178 62.223 62.100 -0.091 0.000 0.950 140 T CB 0.241 69.063 68.868 -0.077 0.000 1.090 140 T HN 0.290 nan 8.240 nan 0.000 0.503 141 Q N 0.575 120.376 119.800 0.003 0.000 2.468 141 Q HA -0.149 4.184 4.340 -0.011 0.000 0.289 141 Q C -0.818 175.196 176.000 0.023 0.000 1.299 141 Q CA 0.756 56.575 55.803 0.026 0.000 0.838 141 Q CB -1.284 27.469 28.738 0.026 0.000 1.195 141 Q HN 0.623 nan 8.270 nan 0.000 0.456 142 K N -0.844 119.558 120.400 0.004 0.000 2.532 142 K HA 0.823 5.136 4.320 -0.011 0.000 0.265 142 K C -1.414 175.150 176.600 -0.059 0.000 0.948 142 K CA -0.289 55.986 56.287 -0.020 0.000 0.842 142 K CB 2.041 34.514 32.500 -0.044 0.000 1.392 142 K HN 0.080 nan 8.250 nan 0.000 0.436 143 A N 1.430 124.182 122.820 -0.113 0.000 2.411 143 A HA 0.457 4.771 4.320 -0.011 0.000 0.285 143 A C -0.984 176.393 177.584 -0.345 0.000 1.129 143 A CA -0.587 51.291 52.037 -0.265 0.000 0.736 143 A CB 1.070 19.853 19.000 -0.362 0.000 1.186 143 A HN 0.491 nan 8.150 nan 0.000 0.445 144 T N 3.460 117.819 114.554 -0.325 0.000 2.733 144 T HA 0.484 4.828 4.350 -0.011 0.000 0.294 144 T C -0.183 174.300 174.700 -0.362 0.000 0.956 144 T CA 0.077 61.998 62.100 -0.298 0.000 0.987 144 T CB 0.224 68.981 68.868 -0.184 0.000 0.920 144 T HN 0.437 nan 8.240 nan 0.000 0.470 145 L N 4.412 125.380 121.223 -0.425 0.000 2.264 145 L HA 0.548 4.882 4.340 -0.011 0.000 0.289 145 L C 0.337 177.166 176.870 -0.068 0.000 1.044 145 L CA -0.770 53.872 54.840 -0.331 0.000 0.807 145 L CB 1.181 42.938 42.059 -0.502 0.000 1.192 145 L HN 0.478 nan 8.230 nan 0.000 0.425 146 V N 1.044 121.026 119.914 0.114 0.000 2.612 146 V HA 0.576 4.690 4.120 -0.011 0.000 0.301 146 V C -0.466 175.894 176.094 0.444 0.000 1.046 146 V CA -0.757 61.702 62.300 0.265 0.000 0.946 146 V CB 1.659 33.556 31.823 0.124 0.000 1.003 146 V HN 0.891 nan 8.190 nan 0.000 0.459 147 c N 6.199 125.059 118.600 0.434 0.000 2.379 147 c HA 0.706 5.270 4.570 -0.011 0.000 0.323 147 c C -0.421 173.789 174.090 0.199 0.000 1.262 147 c CA -0.620 55.861 56.329 0.253 0.000 1.581 147 c CB 0.035 42.506 42.510 -0.065 0.000 2.221 147 c HN 1.019 nan 8.230 nan 0.000 0.497 148 L N 5.667 127.034 121.223 0.241 0.000 2.305 148 L HA 0.623 4.957 4.340 -0.011 0.000 0.284 148 L C 0.256 177.213 176.870 0.145 0.000 1.013 148 L CA -0.202 54.760 54.840 0.204 0.000 0.819 148 L CB 1.485 43.725 42.059 0.301 0.000 1.227 148 L HN 0.863 nan 8.230 nan 0.000 0.417 149 A N 2.605 125.506 122.820 0.135 0.000 2.273 149 A HA 0.725 5.039 4.320 -0.011 0.000 0.315 149 A C -0.073 177.704 177.584 0.321 0.000 1.256 149 A CA -0.395 51.727 52.037 0.142 0.000 0.851 149 A CB 1.069 20.081 19.000 0.020 0.000 1.172 149 A HN 0.677 nan 8.150 nan 0.000 0.508 150 T N -1.204 113.518 114.554 0.279 0.000 2.901 150 T HA 0.686 5.030 4.350 -0.011 0.000 0.293 150 T C 0.751 175.569 174.700 0.196 0.000 1.084 150 T CA 0.193 62.428 62.100 0.224 0.000 1.008 150 T CB 1.421 70.350 68.868 0.101 0.000 1.170 150 T HN 2.343 nan 8.240 nan 0.000 0.509 151 G N 0.908 109.715 108.800 0.012 0.000 2.159 151 G HA2 -0.160 3.794 3.960 -0.011 0.000 0.256 151 G HA3 -0.160 3.794 3.960 -0.011 0.000 0.256 151 G C -0.110 174.791 174.900 0.002 0.000 0.977 151 G CA 0.255 45.320 45.100 -0.058 0.000 0.652 151 G HN 1.441 nan 8.290 nan 0.000 0.531 152 F N -0.652 119.326 119.950 0.046 0.000 2.379 152 F HA 0.832 5.352 4.527 -0.011 0.000 0.332 152 F C -0.248 175.746 175.800 0.322 0.000 1.096 152 F CA -2.654 55.392 58.000 0.077 0.000 1.105 152 F CB 0.965 39.918 39.000 -0.079 0.000 1.189 152 F HN 0.138 nan 8.300 nan 0.000 0.515 153 Y N 4.248 124.774 120.300 0.378 0.000 2.441 153 Y HA 0.508 5.052 4.550 -0.010 0.000 0.334 153 Y C -2.871 173.296 175.900 0.445 0.000 1.061 153 Y CA -2.543 55.781 58.100 0.373 0.000 1.032 153 Y CB 2.455 41.112 38.460 0.329 0.000 1.266 153 Y HN 0.538 nan 8.280 nan 0.000 0.441 154 P HA 0.098 nan 4.420 nan 0.000 0.279 154 P C -0.544 176.551 177.300 -0.342 0.000 1.282 154 P CA -0.095 62.508 63.100 -0.828 0.000 0.788 154 P CB 0.964 32.002 31.700 -1.103 0.000 1.139 155 D N -1.233 118.780 120.400 -0.645 0.000 2.841 155 D HA -0.062 4.571 4.640 -0.011 0.000 0.244 155 D C -0.385 175.936 176.300 0.035 0.000 1.228 155 D CA 0.114 53.939 54.000 -0.293 0.000 0.872 155 D CB -1.517 38.774 40.800 -0.850 0.000 1.082 155 D HN 0.487 nan 8.370 nan 0.000 0.457 156 H N 0.036 119.084 119.070 -0.036 0.000 2.702 156 H HA 0.372 4.922 4.556 -0.011 0.000 0.252 156 H C -0.168 174.934 175.328 -0.376 0.000 1.493 156 H CA -0.980 54.839 56.048 -0.382 0.000 1.273 156 H CB 0.757 30.230 29.762 -0.481 0.000 1.537 156 H HN 0.090 nan 8.280 nan 0.000 0.547 157 V N 0.035 119.842 119.914 -0.179 0.000 2.876 157 V HA 0.523 4.637 4.120 -0.011 0.000 0.312 157 V C -0.369 175.695 176.094 -0.050 0.000 1.085 157 V CA -1.096 61.111 62.300 -0.155 0.000 0.945 157 V CB 2.804 34.413 31.823 -0.356 0.000 1.017 157 V HN 0.529 nan 8.190 nan 0.000 0.428 158 E N 2.286 122.487 120.200 0.001 0.000 2.241 158 E HA 0.603 4.947 4.350 -0.011 0.000 0.263 158 E C -1.523 175.094 176.600 0.030 0.000 0.882 158 E CA -0.503 55.944 56.400 0.079 0.000 0.769 158 E CB 2.689 32.498 29.700 0.183 0.000 1.185 158 E HN 0.772 nan 8.360 nan 0.000 0.415 159 L N 2.974 124.214 121.223 0.029 0.000 2.313 159 L HA 0.513 4.846 4.340 -0.011 0.000 0.283 159 L C -0.888 175.992 176.870 0.016 0.000 1.013 159 L CA -0.189 54.641 54.840 -0.018 0.000 0.816 159 L CB 1.014 43.042 42.059 -0.052 0.000 1.236 159 L HN 0.577 nan 8.230 nan 0.000 0.419 160 S N 2.043 117.750 115.700 0.012 0.000 2.568 160 S HA 0.614 5.078 4.470 -0.011 0.000 0.293 160 S C -1.375 173.218 174.600 -0.013 0.000 1.089 160 S CA -0.799 57.409 58.200 0.013 0.000 0.945 160 S CB 1.246 64.485 63.200 0.064 0.000 1.077 160 S HN 0.551 nan 8.310 nan 0.000 0.485 161 W N 0.447 121.696 121.300 -0.086 0.000 2.551 161 W HA 0.657 5.310 4.660 -0.011 0.000 0.330 161 W C -1.509 174.933 176.519 -0.129 0.000 1.063 161 W CA -0.252 57.097 57.345 0.007 0.000 1.222 161 W CB 1.489 30.936 29.460 -0.022 0.000 1.349 161 W HN 0.681 nan 8.180 nan 0.000 0.536 162 W N 4.337 125.793 121.300 0.260 0.000 2.587 162 W HA 0.500 5.155 4.660 -0.009 0.000 0.324 162 W C -0.808 175.772 176.519 0.101 0.000 1.008 162 W CA -1.093 56.326 57.345 0.123 0.000 1.265 162 W CB 1.096 30.592 29.460 0.061 0.000 1.328 162 W HN 0.105 nan 8.180 nan 0.000 0.432 163 V N 3.709 123.753 119.914 0.217 0.000 2.435 163 V HA 0.494 4.608 4.120 -0.011 0.000 0.290 163 V C 0.430 176.560 176.094 0.059 0.000 1.030 163 V CA -0.624 61.703 62.300 0.044 0.000 0.881 163 V CB 1.525 33.310 31.823 -0.064 0.000 0.983 163 V HN 0.750 nan 8.190 nan 0.000 0.445 164 N N 4.024 122.728 118.700 0.007 0.000 2.708 164 N HA -0.206 4.528 4.740 -0.011 0.000 0.251 164 N C 1.124 176.706 175.510 0.120 0.000 1.123 164 N CA 1.941 55.021 53.050 0.050 0.000 0.739 164 N CB -1.464 37.036 38.487 0.023 0.000 1.113 164 N HN 2.058 nan 8.380 nan 0.000 0.561 165 G N -1.253 107.673 108.800 0.210 0.000 2.213 165 G HA2 -0.330 3.624 3.960 -0.011 0.000 0.236 165 G HA3 -0.330 3.624 3.960 -0.011 0.000 0.236 165 G C 0.042 175.181 174.900 0.398 0.000 0.991 165 G CA 0.671 45.916 45.100 0.241 0.000 0.629 165 G HN 0.575 nan 8.290 nan 0.000 0.517 166 K N 0.889 121.468 120.400 0.299 0.000 2.156 166 K HA 0.557 4.871 4.320 -0.011 0.000 0.250 166 K C 0.081 176.668 176.600 -0.020 0.000 0.955 166 K CA -0.622 55.779 56.287 0.190 0.000 0.855 166 K CB 1.224 33.770 32.500 0.076 0.000 1.101 166 K HN 0.267 nan 8.250 nan 0.000 0.434 167 E N 2.160 122.075 120.200 -0.476 0.000 2.313 167 E HA 0.206 4.550 4.350 -0.011 0.000 0.276 167 E C -0.911 175.375 176.600 -0.523 0.000 1.031 167 E CA -0.815 55.015 56.400 -0.949 0.000 0.857 167 E CB 0.903 29.764 29.700 -1.399 0.000 1.040 167 E HN 0.322 nan 8.360 nan 0.000 0.408 168 V N 2.174 121.820 119.914 -0.448 0.000 2.581 168 V HA 0.431 4.545 4.120 -0.011 0.000 0.303 168 V C -0.383 175.460 176.094 -0.418 0.000 1.041 168 V CA -0.318 61.796 62.300 -0.311 0.000 0.907 168 V CB 1.563 33.299 31.823 -0.145 0.000 0.994 168 V HN 0.935 nan 8.190 nan 0.000 0.442 169 H N 1.212 120.237 119.070 -0.075 0.000 3.205 169 H HA 0.208 4.758 4.556 -0.010 0.000 0.252 169 H C 1.739 177.033 175.328 -0.057 0.000 1.015 169 H CA 0.752 56.771 56.048 -0.049 0.000 1.192 169 H CB 0.882 30.614 29.762 -0.049 0.000 1.474 169 H HN 0.729 nan 8.280 nan 0.000 0.484 170 S N 0.023 115.734 115.700 0.019 0.000 2.701 170 S HA 0.141 4.605 4.470 -0.011 0.000 0.220 170 S C 1.494 176.052 174.600 -0.070 0.000 0.954 170 S CA 0.598 58.785 58.200 -0.022 0.000 0.936 170 S CB 0.328 63.503 63.200 -0.043 0.000 0.777 170 S HN 0.546 nan 8.310 nan 0.000 0.518 171 G N 0.248 108.993 108.800 -0.092 0.000 4.818 171 G HA2 0.319 4.272 3.960 -0.011 0.000 0.253 171 G HA3 0.319 4.272 3.960 -0.011 0.000 0.253 171 G C -0.374 174.442 174.900 -0.140 0.000 0.986 171 G CA -0.127 44.897 45.100 -0.127 0.000 0.785 171 G HN 0.310 nan 8.290 nan 0.000 0.325 172 V N 1.985 121.852 119.914 -0.078 0.000 2.617 172 V HA 0.786 4.900 4.120 -0.011 0.000 0.298 172 V C -0.169 175.939 176.094 0.022 0.000 1.048 172 V CA 0.082 62.361 62.300 -0.036 0.000 0.964 172 V CB 1.915 33.780 31.823 0.069 0.000 1.004 172 V HN 0.652 nan 8.190 nan 0.000 0.466 173 S N 2.894 118.627 115.700 0.055 0.000 2.571 173 S HA 0.460 4.923 4.470 -0.011 0.000 0.238 173 S C -0.587 174.086 174.600 0.121 0.000 1.153 173 S CA -0.638 57.606 58.200 0.073 0.000 1.141 173 S CB 1.109 64.331 63.200 0.036 0.000 1.133 173 S HN 0.708 nan 8.310 nan 0.000 0.464 174 T N 2.719 117.358 114.554 0.141 0.000 2.922 174 T HA 0.420 4.764 4.350 -0.011 0.000 0.285 174 T C -0.268 174.498 174.700 0.110 0.000 1.005 174 T CA -0.556 61.632 62.100 0.146 0.000 1.061 174 T CB 0.554 69.512 68.868 0.151 0.000 1.007 174 T HN 0.588 nan 8.240 nan 0.000 0.502 175 D N 2.532 122.997 120.400 0.108 0.000 2.423 175 D HA 0.135 4.769 4.640 -0.011 0.000 0.238 175 D C -1.229 175.130 176.300 0.098 0.000 1.142 175 D CA -1.522 52.536 54.000 0.097 0.000 0.884 175 D CB 0.823 41.686 40.800 0.105 0.000 1.199 175 D HN 0.250 nan 8.370 nan 0.000 0.438 176 P HA -0.018 nan 4.420 nan 0.000 0.224 176 P C 0.021 177.381 177.300 0.099 0.000 1.157 176 P CA 0.762 63.911 63.100 0.083 0.000 0.799 176 P CB 0.546 32.284 31.700 0.063 0.000 0.809 177 Q N -0.540 119.325 119.800 0.108 0.000 2.323 177 Q HA 0.444 4.777 4.340 -0.011 0.000 0.271 177 Q C -2.748 173.351 176.000 0.164 0.000 1.048 177 Q CA -2.436 53.444 55.803 0.129 0.000 0.792 177 Q CB 1.647 30.453 28.738 0.114 0.000 1.280 177 Q HN -0.135 nan 8.270 nan 0.000 0.441 178 P HA 0.038 nan 4.420 nan 0.000 0.267 178 P C -1.019 176.456 177.300 0.291 0.000 1.205 178 P CA -0.188 63.089 63.100 0.296 0.000 0.765 178 P CB 0.374 32.306 31.700 0.387 0.000 0.828 179 L N 3.075 124.419 121.223 0.201 0.000 2.395 179 L HA 0.299 4.633 4.340 -0.011 0.000 0.269 179 L C 0.183 177.056 176.870 0.005 0.000 1.133 179 L CA -0.522 54.379 54.840 0.102 0.000 0.812 179 L CB 0.598 42.689 42.059 0.053 0.000 1.125 179 L HN 0.214 nan 8.230 nan 0.000 0.452 180 K N 3.281 123.617 120.400 -0.108 0.000 2.322 180 K HA 0.088 4.402 4.320 -0.011 0.000 0.283 180 K C 0.501 176.957 176.600 -0.240 0.000 1.042 180 K CA -0.086 55.993 56.287 -0.348 0.000 0.958 180 K CB 1.045 33.360 32.500 -0.309 0.000 0.984 180 K HN 0.698 nan 8.250 nan 0.000 0.473 181 E N 1.871 121.900 120.200 -0.286 0.000 2.216 181 E HA -0.139 4.205 4.350 -0.011 0.000 0.192 181 E C -0.051 176.453 176.600 -0.161 0.000 0.988 181 E CA 0.915 57.201 56.400 -0.190 0.000 0.834 181 E CB 0.314 29.898 29.700 -0.192 0.000 0.772 181 E HN 0.395 nan 8.360 nan 0.000 0.479 182 Q N 0.275 119.962 119.800 -0.189 0.000 3.255 182 Q HA 0.137 4.470 4.340 -0.011 0.000 0.231 182 Q C -2.545 173.374 176.000 -0.136 0.000 0.935 182 Q CA -1.548 54.170 55.803 -0.141 0.000 0.714 182 Q CB 1.734 30.396 28.738 -0.127 0.000 1.345 182 Q HN -0.056 nan 8.270 nan 0.000 0.463 183 P HA -0.004 nan 4.420 nan 0.000 0.245 183 P C -0.258 177.006 177.300 -0.060 0.000 1.670 183 P CA 0.564 63.613 63.100 -0.085 0.000 1.146 183 P CB 0.337 32.001 31.700 -0.061 0.000 1.954 184 A N 2.176 124.958 122.820 -0.064 0.000 2.442 184 A HA 0.245 4.559 4.320 -0.011 0.000 0.158 184 A C 0.279 177.835 177.584 -0.046 0.000 1.759 184 A CA 0.046 52.054 52.037 -0.048 0.000 1.304 184 A CB 0.188 19.158 19.000 -0.051 0.000 1.570 184 A HN 0.314 nan 8.150 nan 0.000 0.440 185 L N -0.489 120.696 121.223 -0.063 0.000 2.333 185 L HA 0.519 4.853 4.340 -0.011 0.000 0.263 185 L C 0.274 177.122 176.870 -0.038 0.000 1.014 185 L CA -0.990 53.817 54.840 -0.056 0.000 0.820 185 L CB 1.640 43.649 42.059 -0.082 0.000 1.352 185 L HN 0.167 nan 8.230 nan 0.000 0.421 186 N N -0.730 117.966 118.700 -0.006 0.000 2.373 186 N HA -0.054 4.679 4.740 -0.011 0.000 0.181 186 N C 0.357 175.882 175.510 0.026 0.000 1.082 186 N CA 0.148 53.233 53.050 0.059 0.000 0.885 186 N CB 0.223 38.760 38.487 0.084 0.000 0.977 186 N HN 0.575 nan 8.380 nan 0.000 0.462 187 D N 0.308 120.644 120.400 -0.108 0.000 2.289 187 D HA -0.048 4.585 4.640 -0.011 0.000 0.207 187 D C 0.500 176.559 176.300 -0.403 0.000 0.966 187 D CA 0.473 54.283 54.000 -0.316 0.000 0.868 187 D CB -0.341 40.341 40.800 -0.196 0.000 0.943 187 D HN 0.118 nan 8.370 nan 0.000 0.514 188 S N 0.869 116.442 115.700 -0.211 0.000 2.593 188 S HA -0.035 4.428 4.470 -0.011 0.000 0.300 188 S C 0.587 175.059 174.600 -0.212 0.000 1.267 188 S CA -0.297 57.770 58.200 -0.222 0.000 1.065 188 S CB 0.553 63.611 63.200 -0.236 0.000 0.807 188 S HN -0.012 nan 8.310 nan 0.000 0.499 189 R N 2.307 122.687 120.500 -0.200 0.000 2.652 189 R HA 0.493 4.826 4.340 -0.011 0.000 0.272 189 R C -0.854 175.229 176.300 -0.362 0.000 1.162 189 R CA -0.193 55.848 56.100 -0.098 0.000 1.199 189 R CB 0.318 30.531 30.300 -0.145 0.000 1.166 189 R HN 0.694 nan 8.270 nan 0.000 0.597 190 Y N -1.392 118.612 120.300 -0.493 0.000 2.605 190 Y HA 0.679 5.222 4.550 -0.011 0.000 0.343 190 Y C -0.467 174.895 175.900 -0.898 0.000 1.036 190 Y CA -0.892 56.792 58.100 -0.694 0.000 1.065 190 Y CB 2.435 40.416 38.460 -0.800 0.000 1.288 190 Y HN 0.631 nan 8.280 nan 0.000 0.481 191 A N 1.806 124.485 122.820 -0.235 0.000 2.520 191 A HA 0.784 5.098 4.320 -0.011 0.000 0.298 191 A C -2.405 175.330 177.584 0.253 0.000 1.051 191 A CA -0.536 51.537 52.037 0.060 0.000 0.690 191 A CB 1.579 20.590 19.000 0.017 0.000 1.281 191 A HN 0.667 nan 8.150 nan 0.000 0.402 192 L N 1.821 123.257 121.223 0.354 0.000 2.464 192 L HA 0.781 5.114 4.340 -0.011 0.000 0.266 192 L C -0.064 176.911 176.870 0.176 0.000 0.965 192 L CA 0.119 55.120 54.840 0.269 0.000 0.833 192 L CB 2.280 44.528 42.059 0.315 0.000 1.296 192 L HN 1.002 nan 8.230 nan 0.000 0.405 193 S N 2.917 118.698 115.700 0.134 0.000 2.593 193 S HA 0.890 5.354 4.470 -0.011 0.000 0.297 193 S C -0.551 174.131 174.600 0.136 0.000 1.112 193 S CA -0.380 57.891 58.200 0.118 0.000 1.043 193 S CB 1.835 65.086 63.200 0.085 0.000 1.054 193 S HN 0.787 nan 8.310 nan 0.000 0.516 194 S N 0.688 116.497 115.700 0.182 0.000 2.667 194 S HA 0.810 5.274 4.470 -0.011 0.000 0.292 194 S C -1.475 173.340 174.600 0.358 0.000 1.126 194 S CA -0.849 57.521 58.200 0.284 0.000 0.881 194 S CB 1.283 64.699 63.200 0.359 0.000 1.132 194 S HN 0.784 nan 8.310 nan 0.000 0.492 195 R N 0.950 121.644 120.500 0.322 0.000 2.538 195 R HA 0.627 4.960 4.340 -0.011 0.000 0.292 195 R C -1.904 174.285 176.300 -0.185 0.000 1.008 195 R CA -0.472 55.685 56.100 0.095 0.000 0.896 195 R CB 1.594 31.901 30.300 0.012 0.000 1.187 195 R HN 0.443 nan 8.270 nan 0.000 0.440 196 L N 2.778 123.677 121.223 -0.539 0.000 2.342 196 L HA 0.562 4.895 4.340 -0.011 0.000 0.276 196 L C -0.857 175.708 176.870 -0.508 0.000 0.997 196 L CA -0.252 54.110 54.840 -0.796 0.000 0.838 196 L CB 1.161 42.262 42.059 -1.596 0.000 1.224 196 L HN 0.521 nan 8.230 nan 0.000 0.416 197 R N 4.022 124.320 120.500 -0.337 0.000 2.294 197 R HA 0.796 5.130 4.340 -0.011 0.000 0.319 197 R C -0.995 175.181 176.300 -0.208 0.000 0.984 197 R CA -0.490 55.459 56.100 -0.252 0.000 0.861 197 R CB 1.264 31.459 30.300 -0.175 0.000 1.104 197 R HN 0.596 nan 8.270 nan 0.000 0.451 198 V N 0.364 120.179 119.914 -0.166 0.000 3.126 198 V HA 0.620 4.734 4.120 -0.011 0.000 0.314 198 V C -0.022 176.076 176.094 0.006 0.000 1.138 198 V CA -1.098 61.155 62.300 -0.078 0.000 1.034 198 V CB 1.716 33.578 31.823 0.066 0.000 1.075 198 V HN 0.863 nan 8.190 nan 0.000 0.442 199 S N 0.969 116.712 115.700 0.073 0.000 2.593 199 S HA 0.535 4.998 4.470 -0.011 0.000 0.269 199 S C 1.362 176.088 174.600 0.209 0.000 1.334 199 S CA 0.120 58.391 58.200 0.117 0.000 1.015 199 S CB 1.113 64.385 63.200 0.120 0.000 0.912 199 S HN 1.936 nan 8.310 nan 0.000 0.541 200 A N 1.917 124.835 122.820 0.163 0.000 1.908 200 A HA -0.074 4.240 4.320 -0.011 0.000 0.218 200 A C 2.389 180.120 177.584 0.245 0.000 1.181 200 A CA 2.101 54.263 52.037 0.209 0.000 0.627 200 A CB -1.947 17.138 19.000 0.142 0.000 0.818 200 A HN 1.229 nan 8.150 nan 0.000 0.445 201 T N -4.164 110.507 114.554 0.196 0.000 3.085 201 T HA 0.002 4.346 4.350 -0.011 0.000 0.263 201 T C 1.494 176.318 174.700 0.206 0.000 1.127 201 T CA 1.097 63.295 62.100 0.163 0.000 1.103 201 T CB -0.365 68.575 68.868 0.120 0.000 0.921 201 T HN 0.291 nan 8.240 nan 0.000 0.510 202 F N 0.439 120.485 119.950 0.160 0.000 2.219 202 F HA 0.221 4.742 4.527 -0.009 0.000 0.294 202 F C 2.119 178.106 175.800 0.313 0.000 1.086 202 F CA 0.411 58.533 58.000 0.204 0.000 1.330 202 F CB -0.166 38.962 39.000 0.213 0.000 1.047 202 F HN 0.282 nan 8.300 nan 0.000 0.495 203 W N 1.006 122.478 121.300 0.287 0.000 2.518 203 W HA -0.111 4.544 4.660 -0.010 0.000 0.273 203 W C 1.364 177.962 176.519 0.132 0.000 1.247 203 W CA 0.925 58.397 57.345 0.211 0.000 1.288 203 W CB -0.278 29.223 29.460 0.069 0.000 1.107 203 W HN 0.120 nan 8.180 nan 0.000 0.586 204 Q N 0.476 120.259 119.800 -0.029 0.000 2.435 204 Q HA -0.082 4.251 4.340 -0.011 0.000 0.207 204 Q C 0.565 176.468 176.000 -0.162 0.000 0.956 204 Q CA 0.256 55.965 55.803 -0.158 0.000 0.917 204 Q CB -0.230 28.511 28.738 0.004 0.000 0.997 204 Q HN -0.041 nan 8.270 nan 0.000 0.497 205 N N 1.208 119.821 118.700 -0.146 0.000 2.431 205 N HA 0.018 4.752 4.740 -0.011 0.000 0.265 205 N C -2.165 173.257 175.510 -0.148 0.000 1.184 205 N CA -1.668 51.292 53.050 -0.150 0.000 0.943 205 N CB 1.169 39.531 38.487 -0.209 0.000 1.080 205 N HN -0.085 nan 8.380 nan 0.000 0.477 206 P HA 0.088 nan 4.420 nan 0.000 0.241 206 P C 0.681 178.046 177.300 0.108 0.000 1.191 206 P CA 0.618 63.708 63.100 -0.016 0.000 0.771 206 P CB 0.355 32.026 31.700 -0.048 0.000 0.929 207 R N -0.809 119.713 120.500 0.036 0.000 2.189 207 R HA 0.033 4.367 4.340 -0.011 0.000 0.218 207 R C 0.256 176.614 176.300 0.097 0.000 1.074 207 R CA 0.465 56.617 56.100 0.086 0.000 0.991 207 R CB -0.541 29.756 30.300 -0.005 0.000 0.883 207 R HN 0.228 nan 8.270 nan 0.000 0.457 208 N N 1.694 120.353 118.700 -0.068 0.000 2.442 208 N HA -0.034 4.699 4.740 -0.011 0.000 0.265 208 N C -0.862 174.428 175.510 -0.366 0.000 1.138 208 N CA 0.351 53.217 53.050 -0.307 0.000 0.956 208 N CB 0.551 38.700 38.487 -0.564 0.000 1.067 208 N HN 0.204 nan 8.380 nan 0.000 0.474 209 H N 3.452 122.117 119.070 -0.675 0.000 2.504 209 H HA 0.305 4.855 4.556 -0.010 0.000 0.322 209 H C -1.014 173.936 175.328 -0.630 0.000 1.055 209 H CA -0.413 55.072 56.048 -0.937 0.000 1.231 209 H CB 0.423 29.529 29.762 -1.092 0.000 1.417 209 H HN 0.286 nan 8.280 nan 0.000 0.472 210 F N 3.784 123.359 119.950 -0.624 0.000 2.492 210 F HA 0.508 5.029 4.527 -0.011 0.000 0.327 210 F C 0.408 176.002 175.800 -0.342 0.000 1.079 210 F CA -0.811 57.058 58.000 -0.218 0.000 0.967 210 F CB 1.726 40.785 39.000 0.097 0.000 1.169 210 F HN 0.414 nan 8.300 nan 0.000 0.472 211 R N 1.665 122.283 120.500 0.197 0.000 2.523 211 R HA 0.431 4.764 4.340 -0.011 0.000 0.278 211 R C -2.055 174.302 176.300 0.094 0.000 1.150 211 R CA -0.476 55.665 56.100 0.067 0.000 0.987 211 R CB 1.457 31.733 30.300 -0.040 0.000 1.232 211 R HN 0.878 nan 8.270 nan 0.000 0.424 212 c N 4.846 123.313 118.600 -0.223 0.000 2.225 212 c HA 0.352 4.915 4.570 -0.011 0.000 0.328 212 c C -0.004 173.907 174.090 -0.298 0.000 1.187 212 c CA -0.197 55.755 56.329 -0.628 0.000 1.665 212 c CB 0.530 42.498 42.510 -0.904 0.000 2.253 212 c HN 0.835 nan 8.230 nan 0.000 0.497 213 Q N 4.445 124.149 119.800 -0.159 0.000 2.271 213 Q HA 0.638 4.972 4.340 -0.011 0.000 0.258 213 Q C -1.399 174.544 176.000 -0.095 0.000 0.936 213 Q CA -0.364 55.392 55.803 -0.078 0.000 0.909 213 Q CB 1.444 30.210 28.738 0.047 0.000 1.253 213 Q HN 0.688 nan 8.270 nan 0.000 0.440 214 V N 4.371 124.217 119.914 -0.112 0.000 2.409 214 V HA 0.179 4.292 4.120 -0.011 0.000 0.290 214 V C -0.591 175.439 176.094 -0.107 0.000 1.017 214 V CA -0.791 61.437 62.300 -0.121 0.000 0.841 214 V CB 1.391 33.111 31.823 -0.172 0.000 1.003 214 V HN 0.783 nan 8.190 nan 0.000 0.426 215 Q N 4.288 124.034 119.800 -0.091 0.000 2.279 215 Q HA 0.510 4.843 4.340 -0.011 0.000 0.256 215 Q C -1.279 174.594 176.000 -0.212 0.000 0.937 215 Q CA 0.006 55.713 55.803 -0.160 0.000 0.933 215 Q CB 1.218 29.870 28.738 -0.143 0.000 1.189 215 Q HN 0.604 nan 8.270 nan 0.000 0.417 216 F N 4.319 124.007 119.950 -0.436 0.000 2.522 216 F HA 0.573 5.093 4.527 -0.011 0.000 0.324 216 F C -1.772 173.711 175.800 -0.528 0.000 1.077 216 F CA -1.014 56.759 58.000 -0.379 0.000 0.944 216 F CB 1.144 39.994 39.000 -0.250 0.000 1.175 216 F HN 0.575 nan 8.300 nan 0.000 0.468 217 Y N 3.662 123.277 120.300 -1.141 0.000 2.341 217 Y HA 0.655 5.199 4.550 -0.010 0.000 0.338 217 Y C 0.496 175.685 175.900 -1.184 0.000 0.965 217 Y CA -0.130 57.445 58.100 -0.875 0.000 1.108 217 Y CB 1.740 39.872 38.460 -0.546 0.000 1.180 217 Y HN 0.819 nan 8.280 nan 0.000 0.458 218 G N 1.936 110.379 108.800 -0.594 0.000 3.433 218 G HA2 0.396 4.350 3.960 -0.011 0.000 0.173 218 G HA3 0.396 4.350 3.960 -0.011 0.000 0.173 218 G C -0.672 174.174 174.900 -0.090 0.000 1.196 218 G CA -0.797 44.107 45.100 -0.327 0.000 1.062 218 G HN 0.410 nan 8.290 nan 0.000 0.699 219 L N 1.025 122.217 121.223 -0.052 0.000 2.490 219 L HA 0.537 4.871 4.340 -0.011 0.000 0.245 219 L C 1.039 177.884 176.870 -0.040 0.000 1.185 219 L CA -0.389 54.432 54.840 -0.032 0.000 0.813 219 L CB 1.151 43.173 42.059 -0.062 0.000 1.233 219 L HN 0.642 nan 8.230 nan 0.000 0.489 220 S N -1.862 113.826 115.700 -0.021 0.000 2.759 220 S HA 0.294 4.758 4.470 -0.011 0.000 0.310 220 S C 0.440 175.026 174.600 -0.023 0.000 1.123 220 S CA -0.836 57.352 58.200 -0.020 0.000 0.959 220 S CB 1.562 64.762 63.200 -0.001 0.000 1.172 220 S HN 0.601 nan 8.310 nan 0.000 0.539 221 E N 0.514 120.703 120.200 -0.018 0.000 2.150 221 E HA -0.143 4.200 4.350 -0.011 0.000 0.193 221 E C 1.173 177.775 176.600 0.003 0.000 0.985 221 E CA 0.906 57.297 56.400 -0.014 0.000 0.814 221 E CB -0.307 29.386 29.700 -0.012 0.000 0.752 221 E HN 0.604 nan 8.360 nan 0.000 0.466 222 N N 1.078 119.783 118.700 0.010 0.000 2.520 222 N HA -0.081 4.652 4.740 -0.011 0.000 0.185 222 N C -0.279 175.251 175.510 0.034 0.000 1.068 222 N CA 0.522 53.584 53.050 0.020 0.000 0.911 222 N CB 0.086 38.584 38.487 0.018 0.000 0.961 222 N HN 0.012 nan 8.380 nan 0.000 0.446 223 D N 0.624 121.047 120.400 0.039 0.000 2.345 223 D HA 0.005 4.639 4.640 -0.011 0.000 0.247 223 D C -0.180 176.187 176.300 0.113 0.000 1.108 223 D CA -0.093 53.949 54.000 0.070 0.000 0.894 223 D CB 0.773 41.615 40.800 0.070 0.000 1.203 223 D HN 0.220 nan 8.370 nan 0.000 0.430 224 E N 1.906 122.185 120.200 0.131 0.000 2.338 224 E HA 0.134 4.477 4.350 -0.011 0.000 0.272 224 E C -0.998 175.772 176.600 0.283 0.000 1.029 224 E CA -0.463 56.028 56.400 0.152 0.000 0.872 224 E CB 0.911 30.667 29.700 0.093 0.000 1.015 224 E HN 0.419 nan 8.360 nan 0.000 0.417 225 W N 5.196 126.496 121.300 -0.001 0.000 2.968 225 W HA 0.118 4.771 4.660 -0.011 0.000 0.337 225 W C -0.304 176.211 176.519 -0.008 0.000 1.060 225 W CA -0.500 56.841 57.345 -0.007 0.000 1.240 225 W CB 1.873 31.327 29.460 -0.009 0.000 1.370 225 W HN 0.696 nan 8.180 nan 0.000 0.459 226 T N -0.114 114.087 114.554 -0.588 0.000 3.051 226 T HA 0.039 4.383 4.350 -0.011 0.000 0.255 226 T C 0.713 175.112 174.700 -0.501 0.000 1.085 226 T CA 0.376 62.218 62.100 -0.430 0.000 1.109 226 T CB 0.299 68.960 68.868 -0.345 0.000 0.921 226 T HN 0.222 nan 8.240 nan 0.000 0.488 227 Q N 2.622 121.849 119.800 -0.956 0.000 2.354 227 Q HA 0.163 4.497 4.340 -0.011 0.000 0.244 227 Q C 0.578 176.537 176.000 -0.069 0.000 0.969 227 Q CA 0.052 55.565 55.803 -0.483 0.000 0.885 227 Q CB 0.821 29.275 28.738 -0.473 0.000 1.241 227 Q HN 0.608 nan 8.270 nan 0.000 0.461 228 D N 0.249 120.657 120.400 0.013 0.000 2.340 228 D HA -0.004 4.630 4.640 -0.011 0.000 0.217 228 D C 0.269 176.647 176.300 0.130 0.000 1.081 228 D CA -0.179 53.872 54.000 0.086 0.000 0.842 228 D CB 0.470 41.295 40.800 0.042 0.000 0.934 228 D HN 0.405 nan 8.370 nan 0.000 0.511 229 R N 0.436 121.044 120.500 0.179 0.000 2.560 229 R HA 0.527 4.861 4.340 -0.011 0.000 0.270 229 R C -0.219 176.273 176.300 0.320 0.000 1.074 229 R CA -0.683 55.545 56.100 0.213 0.000 1.140 229 R CB 0.819 31.246 30.300 0.211 0.000 1.073 229 R HN -0.119 nan 8.270 nan 0.000 0.527 230 A N 2.297 125.211 122.820 0.157 0.000 2.388 230 A HA 0.145 4.459 4.320 -0.011 0.000 0.257 230 A C -0.187 177.258 177.584 -0.232 0.000 1.095 230 A CA -0.568 51.493 52.037 0.040 0.000 0.791 230 A CB 0.297 19.288 19.000 -0.015 0.000 1.029 230 A HN 0.837 nan 8.150 nan 0.000 0.489 231 K N 3.630 123.687 120.400 -0.572 0.000 2.402 231 K HA 0.094 4.407 4.320 -0.011 0.000 0.279 231 K C -2.076 174.110 176.600 -0.690 0.000 1.082 231 K CA -0.881 54.656 56.287 -1.250 0.000 1.080 231 K CB 0.294 32.290 32.500 -0.839 0.000 0.899 231 K HN 0.384 nan 8.250 nan 0.000 0.469 232 P HA 0.005 nan 4.420 nan 0.000 0.230 232 P C -0.177 177.064 177.300 -0.099 0.000 1.791 232 P CA -0.388 62.542 63.100 -0.282 0.000 1.020 232 P CB -0.162 31.396 31.700 -0.237 0.000 1.977 233 V N -0.535 119.310 119.914 -0.115 0.000 3.133 233 V HA 0.291 4.405 4.120 -0.011 0.000 0.305 233 V C 0.660 176.747 176.094 -0.012 0.000 1.084 233 V CA -0.331 61.926 62.300 -0.072 0.000 1.089 233 V CB -0.448 31.322 31.823 -0.089 0.000 1.073 233 V HN 0.178 nan 8.190 nan 0.000 0.477 234 T N 4.494 118.985 114.554 -0.105 0.000 2.750 234 T HA 0.241 4.585 4.350 -0.011 0.000 0.277 234 T C 0.031 174.654 174.700 -0.128 0.000 0.996 234 T CA 0.848 62.829 62.100 -0.199 0.000 1.195 234 T CB -0.803 67.949 68.868 -0.193 0.000 0.963 234 T HN 1.058 nan 8.240 nan 0.000 0.516 235 Q N 2.846 122.591 119.800 -0.091 0.000 2.534 235 Q HA 0.587 4.921 4.340 -0.011 0.000 0.290 235 Q C -1.623 174.329 176.000 -0.081 0.000 0.991 235 Q CA -1.078 54.688 55.803 -0.062 0.000 0.783 235 Q CB 1.349 30.083 28.738 -0.007 0.000 1.470 235 Q HN 0.483 nan 8.270 nan 0.000 0.406 236 I N 1.908 122.423 120.570 -0.093 0.000 2.336 236 I HA 0.430 4.594 4.170 -0.011 0.000 0.292 236 I C -0.786 175.279 176.117 -0.087 0.000 0.991 236 I CA -1.152 60.087 61.300 -0.102 0.000 1.227 236 I CB 1.867 39.799 38.000 -0.114 0.000 1.366 236 I HN 0.409 nan 8.210 nan 0.000 0.466 237 V N 5.264 125.123 119.914 -0.092 0.000 2.495 237 V HA 0.438 4.552 4.120 -0.011 0.000 0.298 237 V C -0.052 175.981 176.094 -0.101 0.000 1.031 237 V CA -0.407 61.838 62.300 -0.091 0.000 0.871 237 V CB 1.735 33.501 31.823 -0.095 0.000 0.988 237 V HN 0.733 nan 8.190 nan 0.000 0.432 238 S N 2.308 117.954 115.700 -0.090 0.000 2.568 238 S HA 0.944 5.408 4.470 -0.011 0.000 0.302 238 S C -0.262 174.295 174.600 -0.071 0.000 1.082 238 S CA -0.381 57.763 58.200 -0.095 0.000 1.009 238 S CB 1.993 65.136 63.200 -0.094 0.000 1.069 238 S HN 1.165 nan 8.310 nan 0.000 0.500 239 A N 1.763 124.535 122.820 -0.079 0.000 2.539 239 A HA 0.810 5.124 4.320 -0.011 0.000 0.296 239 A C -1.071 176.497 177.584 -0.026 0.000 1.073 239 A CA -0.846 51.163 52.037 -0.046 0.000 0.700 239 A CB 1.387 20.351 19.000 -0.060 0.000 1.296 239 A HN 0.845 nan 8.150 nan 0.000 0.405 240 E N 0.256 120.471 120.200 0.024 0.000 2.416 240 E HA 0.852 5.196 4.350 -0.011 0.000 0.273 240 E C -0.670 175.985 176.600 0.092 0.000 0.935 240 E CA -0.940 55.474 56.400 0.023 0.000 0.784 240 E CB 2.226 31.959 29.700 0.055 0.000 1.301 240 E HN 1.433 nan 8.360 nan 0.000 0.454 241 A N 0.745 123.612 122.820 0.079 0.000 2.572 241 A HA 0.636 4.950 4.320 -0.011 0.000 0.295 241 A C -2.132 175.546 177.584 0.157 0.000 1.072 241 A CA -0.856 51.322 52.037 0.236 0.000 0.691 241 A CB 0.874 20.087 19.000 0.355 0.000 1.291 241 A HN 0.610 nan 8.150 nan 0.000 0.404 242 W N 0.210 121.667 121.300 0.261 0.000 2.647 242 W HA 0.576 5.230 4.660 -0.010 0.000 0.353 242 W C 0.850 177.315 176.519 -0.091 0.000 1.080 242 W CA 0.081 57.523 57.345 0.162 0.000 1.208 242 W CB 1.699 31.212 29.460 0.088 0.000 1.396 242 W HN 1.068 nan 8.180 nan 0.000 0.573 243 G N 1.707 110.546 108.800 0.065 0.000 2.491 243 G HA2 0.312 4.265 3.960 -0.011 0.000 0.238 243 G HA3 0.312 4.265 3.960 -0.011 0.000 0.238 243 G C -0.740 173.889 174.900 -0.451 0.000 1.277 243 G CA -0.506 44.298 45.100 -0.493 0.000 0.851 243 G HN 0.422 nan 8.290 nan 0.000 0.573 244 R N 1.298 121.353 120.500 -0.741 0.000 2.437 244 R HA 0.482 4.815 4.340 -0.011 0.000 0.310 244 R C -0.218 175.945 176.300 -0.228 0.000 0.955 244 R CA -0.689 55.215 56.100 -0.326 0.000 0.851 244 R CB 1.634 31.844 30.300 -0.150 0.000 1.161 244 R HN 0.561 nan 8.270 nan 0.000 0.446 245 A N 4.502 127.253 122.820 -0.115 0.000 2.922 245 A HA 0.222 4.536 4.320 -0.011 0.000 0.298 245 A C -0.711 176.861 177.584 -0.021 0.000 1.588 245 A CA -0.202 51.794 52.037 -0.069 0.000 1.288 245 A CB -0.137 18.829 19.000 -0.056 0.000 1.130 245 A HN 0.640 nan 8.150 nan 0.000 0.557 246 D N 0.000 120.403 120.400 0.006 0.000 6.856 246 D HA 0.000 4.634 4.640 -0.011 0.000 0.175 246 D CA 0.000 54.023 54.000 0.038 0.000 0.868 246 D CB 0.000 40.842 40.800 0.070 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683