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 3bxc_1_G DATA FIRST_RESID 5 DATA SEQUENCE ITENMHMKLY MEGTVNNHHF KCTSEGEGKP YEGTQTMRIK VVEGGPLPFA DATA SEQUENCE FDILATSFXX XSKTFINHTQ GIPDFFKQSF PEGFTWERVT TYEDGGVLTA DATA SEQUENCE TQDTSLQDGC LIYNVKIRGV NFPSNGPVMQ KKTLGWEAST EMLYPADGGL DATA SEQUENCE EGRSDMALKL VGGGHLICNL KTTYRSKKPA KNLKMPGVYY VDRRLERIKE DATA SEQUENCE ADKETYVEQH EVAVARYCDL P 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.184 176.117 0.111 0.000 1.063 5 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 5 I CB 0.000 37.973 38.000 -0.044 0.000 1.214 6 T N 0.518 115.122 114.554 0.084 0.000 2.927 6 T HA 0.499 4.849 4.350 -0.000 0.000 0.286 6 T C 0.894 175.693 174.700 0.165 0.000 1.040 6 T CA -0.408 61.753 62.100 0.102 0.000 1.010 6 T CB 2.563 71.456 68.868 0.042 0.000 1.177 6 T HN 0.523 nan 8.240 nan 0.000 0.546 7 E N 0.750 121.003 120.200 0.089 0.000 2.160 7 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 7 E C 0.041 176.712 176.600 0.118 0.000 0.991 7 E CA 1.233 57.696 56.400 0.106 0.000 0.810 7 E CB -0.007 29.710 29.700 0.027 0.000 0.742 7 E HN 0.590 nan 8.360 nan 0.000 0.466 8 N N 0.440 119.187 118.700 0.079 0.000 2.399 8 N HA 0.240 4.980 4.740 -0.000 0.000 0.284 8 N C -0.909 174.620 175.510 0.031 0.000 1.025 8 N CA -0.294 52.789 53.050 0.055 0.000 0.885 8 N CB 1.560 40.063 38.487 0.027 0.000 1.339 8 N HN 0.047 nan 8.380 nan 0.000 0.487 9 M N 1.294 120.920 119.600 0.042 0.000 2.591 9 M HA 0.418 4.898 4.480 -0.000 0.000 0.306 9 M C -0.481 175.809 176.300 -0.017 0.000 1.190 9 M CA -0.600 54.734 55.300 0.057 0.000 0.889 9 M CB 2.648 35.287 32.600 0.064 0.000 1.728 9 M HN 0.362 nan 8.290 nan 0.000 0.458 10 H N 2.009 121.148 119.070 0.116 0.000 2.693 10 H HA 0.803 5.359 4.556 -0.000 0.000 0.348 10 H C -0.702 174.648 175.328 0.036 0.000 1.222 10 H CA -0.546 55.544 56.048 0.070 0.000 1.270 10 H CB 2.317 32.093 29.762 0.023 0.000 1.798 10 H HN 0.624 nan 8.280 nan 0.000 0.592 11 M N 0.210 119.871 119.600 0.103 0.000 2.365 11 M HA 0.487 4.967 4.480 -0.000 0.000 0.288 11 M C -1.998 174.244 176.300 -0.097 0.000 1.152 11 M CA -0.902 54.340 55.300 -0.095 0.000 0.948 11 M CB 2.891 35.377 32.600 -0.190 0.000 1.729 11 M HN 0.278 nan 8.290 nan 0.000 0.487 12 K N 2.519 122.823 120.400 -0.159 0.000 2.324 12 K HA 0.853 5.172 4.320 -0.000 0.000 0.253 12 K C -1.544 175.009 176.600 -0.077 0.000 0.932 12 K CA -0.728 55.505 56.287 -0.090 0.000 0.799 12 K CB 3.402 35.862 32.500 -0.068 0.000 1.154 12 K HN 0.765 nan 8.250 nan 0.000 0.425 13 L N 1.685 122.929 121.223 0.035 0.000 2.333 13 L HA 0.598 4.938 4.340 -0.000 0.000 0.263 13 L C -1.801 175.162 176.870 0.156 0.000 1.014 13 L CA -0.812 54.148 54.840 0.201 0.000 0.820 13 L CB 1.476 43.774 42.059 0.398 0.000 1.352 13 L HN 0.610 nan 8.230 nan 0.000 0.421 14 Y N 4.129 124.522 120.300 0.155 0.000 2.301 14 Y HA 0.488 5.037 4.550 -0.000 0.000 0.325 14 Y C -0.810 175.123 175.900 0.054 0.000 1.103 14 Y CA -0.692 57.468 58.100 0.099 0.000 1.182 14 Y CB 1.776 40.272 38.460 0.060 0.000 1.139 14 Y HN 0.555 nan 8.280 nan 0.000 0.443 15 M N 4.414 124.197 119.600 0.306 0.000 2.535 15 M HA 0.596 5.076 4.480 -0.000 0.000 0.314 15 M C -1.571 174.752 176.300 0.038 0.000 1.153 15 M CA -0.359 55.010 55.300 0.115 0.000 0.924 15 M CB 2.438 35.083 32.600 0.076 0.000 1.710 15 M HN 0.753 nan 8.290 nan 0.000 0.451 16 E N 2.872 122.979 120.200 -0.155 0.000 2.363 16 E HA 0.702 5.052 4.350 -0.000 0.000 0.281 16 E C -1.642 174.611 176.600 -0.579 0.000 0.953 16 E CA -0.577 55.596 56.400 -0.379 0.000 0.778 16 E CB 2.372 31.951 29.700 -0.202 0.000 1.220 16 E HN 0.952 nan 8.360 nan 0.000 0.431 17 G N 1.020 109.191 108.800 -1.048 0.000 2.341 17 G HA2 0.417 4.377 3.960 -0.000 0.000 0.299 17 G HA3 0.417 4.377 3.960 -0.000 0.000 0.299 17 G C -1.409 173.086 174.900 -0.675 0.000 1.274 17 G CA -0.380 44.278 45.100 -0.737 0.000 0.853 17 G HN 0.392 nan 8.290 nan 0.000 0.493 18 T N 0.036 114.495 114.554 -0.158 0.000 2.928 18 T HA 0.557 4.906 4.350 -0.000 0.000 0.296 18 T C -1.049 173.756 174.700 0.176 0.000 1.000 18 T CA -0.242 61.916 62.100 0.097 0.000 0.989 18 T CB 1.683 70.603 68.868 0.086 0.000 1.005 18 T HN 0.653 nan 8.240 nan 0.000 0.442 19 V N 5.073 125.127 119.914 0.233 0.000 2.326 19 V HA 0.384 4.504 4.120 -0.000 0.000 0.281 19 V C -0.035 176.093 176.094 0.057 0.000 1.015 19 V CA -0.921 61.340 62.300 -0.065 0.000 0.823 19 V CB 0.917 32.267 31.823 -0.787 0.000 1.009 19 V HN 1.012 nan 8.190 nan 0.000 0.436 20 N N 4.710 123.469 118.700 0.098 0.000 2.727 20 N HA -0.191 4.548 4.740 -0.000 0.000 0.251 20 N C 0.640 176.251 175.510 0.169 0.000 1.040 20 N CA 0.925 54.058 53.050 0.139 0.000 0.712 20 N CB -1.158 37.408 38.487 0.131 0.000 0.912 20 N HN 0.821 nan 8.380 nan 0.000 0.545 21 N N -1.030 117.762 118.700 0.154 0.000 2.708 21 N HA -0.277 4.462 4.740 -0.000 0.000 0.251 21 N C -1.046 174.576 175.510 0.187 0.000 1.123 21 N CA 1.053 54.189 53.050 0.143 0.000 0.739 21 N CB -0.891 37.658 38.487 0.103 0.000 1.113 21 N HN 0.658 nan 8.380 nan 0.000 0.561 22 H N 0.817 120.005 119.070 0.197 0.000 2.673 22 H HA 0.127 4.682 4.556 -0.000 0.000 0.293 22 H C -0.240 175.311 175.328 0.372 0.000 1.065 22 H CA -0.246 55.963 56.048 0.268 0.000 1.236 22 H CB 0.322 30.262 29.762 0.298 0.000 1.389 22 H HN 0.206 nan 8.280 nan 0.000 0.481 23 H N 6.102 125.282 119.070 0.184 0.000 2.707 23 H HA 0.151 4.707 4.556 -0.000 0.000 0.359 23 H C -0.795 174.757 175.328 0.374 0.000 1.113 23 H CA 0.297 56.455 56.048 0.182 0.000 1.422 23 H CB 0.412 30.191 29.762 0.028 0.000 1.443 23 H HN 0.550 nan 8.280 nan 0.000 0.591 24 F N 1.072 120.839 119.950 -0.306 0.000 2.741 24 F HA 0.630 5.157 4.527 -0.001 0.000 0.313 24 F C -1.916 173.804 175.800 -0.135 0.000 1.153 24 F CA -1.130 56.851 58.000 -0.031 0.000 0.931 24 F CB 1.395 40.481 39.000 0.144 0.000 1.335 24 F HN 0.326 nan 8.300 nan 0.000 0.460 25 K N 0.990 121.533 120.400 0.238 0.000 2.532 25 K HA 0.753 5.073 4.320 -0.000 0.000 0.265 25 K C -1.993 174.816 176.600 0.349 0.000 0.948 25 K CA -0.678 55.715 56.287 0.178 0.000 0.842 25 K CB 2.481 35.077 32.500 0.160 0.000 1.392 25 K HN 0.896 nan 8.250 nan 0.000 0.436 26 C N 0.433 119.935 119.300 0.337 0.000 3.090 26 C HA 0.745 5.205 4.460 -0.000 0.000 0.305 26 C C -0.271 174.888 174.990 0.282 0.000 1.292 26 C CA -0.727 58.509 59.018 0.363 0.000 1.482 26 C CB 1.824 29.893 27.740 0.548 0.000 1.897 26 C HN 0.966 nan 8.230 nan 0.000 0.469 27 T N -0.874 113.810 114.554 0.216 0.000 2.883 27 T HA 0.940 5.290 4.350 -0.000 0.000 0.296 27 T C -0.730 174.054 174.700 0.140 0.000 1.117 27 T CA -0.259 61.900 62.100 0.097 0.000 1.006 27 T CB 1.765 70.596 68.868 -0.061 0.000 1.191 27 T HN 1.656 nan 8.240 nan 0.000 0.508 28 S N -0.063 115.698 115.700 0.102 0.000 2.587 28 S HA 0.701 5.171 4.470 -0.000 0.000 0.269 28 S C -1.936 172.693 174.600 0.048 0.000 1.154 28 S CA -1.038 57.210 58.200 0.079 0.000 0.824 28 S CB 1.859 65.127 63.200 0.115 0.000 1.118 28 S HN 0.969 nan 8.310 nan 0.000 0.462 29 E N -0.251 119.968 120.200 0.031 0.000 2.383 29 E HA 0.736 5.086 4.350 -0.000 0.000 0.275 29 E C -0.392 176.226 176.600 0.031 0.000 0.918 29 E CA -1.382 55.035 56.400 0.029 0.000 0.764 29 E CB 2.273 31.991 29.700 0.030 0.000 1.252 29 E HN 1.085 nan 8.360 nan 0.000 0.449 30 G N 0.983 109.806 108.800 0.039 0.000 2.506 30 G HA2 0.462 4.422 3.960 -0.000 0.000 0.292 30 G HA3 0.462 4.422 3.960 -0.000 0.000 0.292 30 G C -1.695 173.203 174.900 -0.003 0.000 1.425 30 G CA -0.675 44.429 45.100 0.007 0.000 0.788 30 G HN 0.469 nan 8.290 nan 0.000 0.490 31 E N -0.725 119.421 120.200 -0.090 0.000 2.408 31 E HA 0.802 5.151 4.350 -0.000 0.000 0.275 31 E C -0.315 176.188 176.600 -0.163 0.000 0.935 31 E CA -0.563 55.724 56.400 -0.189 0.000 0.775 31 E CB 1.753 31.243 29.700 -0.349 0.000 1.277 31 E HN 1.719 nan 8.360 nan 0.000 0.455 32 G N 0.395 109.190 108.800 -0.008 0.000 2.550 32 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 32 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 32 G C -1.574 173.554 174.900 0.380 0.000 1.402 32 G CA -0.954 44.218 45.100 0.119 0.000 0.784 32 G HN 0.278 nan 8.290 nan 0.000 0.482 33 K N 1.490 122.099 120.400 0.349 0.000 2.419 33 K HA 0.362 4.682 4.320 -0.000 0.000 0.244 33 K C -1.836 174.917 176.600 0.254 0.000 1.045 33 K CA -1.801 54.645 56.287 0.266 0.000 1.004 33 K CB 2.452 35.064 32.500 0.185 0.000 1.376 33 K HN 0.059 nan 8.250 nan 0.000 0.460 34 P HA -0.212 nan 4.420 nan 0.000 0.217 34 P C 0.237 177.379 177.300 -0.264 0.000 1.148 34 P CA 1.453 64.327 63.100 -0.377 0.000 0.834 34 P CB 0.103 31.402 31.700 -0.668 0.000 0.783 35 Y N -1.159 119.150 120.300 0.015 0.000 2.510 35 Y HA 0.093 4.643 4.550 -0.001 0.000 0.273 35 Y C 1.853 177.792 175.900 0.065 0.000 1.119 35 Y CA 0.537 58.661 58.100 0.040 0.000 1.286 35 Y CB -0.341 38.132 38.460 0.022 0.000 1.061 35 Y HN 0.035 nan 8.280 nan 0.000 0.542 36 E N -0.691 119.626 120.200 0.196 0.000 2.481 36 E HA 0.182 4.532 4.350 -0.000 0.000 0.198 36 E C 1.496 178.172 176.600 0.126 0.000 1.027 36 E CA 0.403 56.891 56.400 0.147 0.000 0.900 36 E CB 0.320 30.102 29.700 0.137 0.000 0.993 36 E HN 0.444 nan 8.360 nan 0.000 0.482 37 G N 2.579 111.458 108.800 0.132 0.000 2.180 37 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 37 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 37 G C 0.564 175.533 174.900 0.115 0.000 0.989 37 G CA 1.016 46.192 45.100 0.127 0.000 0.692 37 G HN 0.404 nan 8.290 nan 0.000 0.526 38 T N -2.077 112.556 114.554 0.132 0.000 2.922 38 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 38 T C -0.319 174.362 174.700 -0.032 0.000 1.005 38 T CA 0.376 62.494 62.100 0.030 0.000 1.061 38 T CB 1.985 70.930 68.868 0.129 0.000 1.007 38 T HN 1.422 nan 8.240 nan 0.000 0.502 39 Q N 0.038 119.659 119.800 -0.297 0.000 2.594 39 Q HA 0.565 4.905 4.340 -0.000 0.000 0.278 39 Q C -1.808 174.005 176.000 -0.312 0.000 0.961 39 Q CA -1.073 54.506 55.803 -0.373 0.000 0.844 39 Q CB 1.364 29.701 28.738 -0.669 0.000 1.475 39 Q HN 0.613 nan 8.270 nan 0.000 0.389 40 T N 1.855 116.302 114.554 -0.179 0.000 2.893 40 T HA 0.724 5.074 4.350 -0.000 0.000 0.293 40 T C -1.236 173.415 174.700 -0.081 0.000 1.027 40 T CA -0.606 61.466 62.100 -0.047 0.000 0.988 40 T CB 1.447 70.349 68.868 0.056 0.000 1.043 40 T HN 0.651 nan 8.240 nan 0.000 0.461 41 M N 2.593 122.155 119.600 -0.064 0.000 2.213 41 M HA 0.479 4.959 4.480 -0.000 0.000 0.286 41 M C -1.473 174.751 176.300 -0.126 0.000 1.008 41 M CA -0.373 54.883 55.300 -0.073 0.000 0.937 41 M CB 1.573 34.138 32.600 -0.059 0.000 1.600 41 M HN 0.413 nan 8.290 nan 0.000 0.450 42 R N 5.109 125.547 120.500 -0.102 0.000 2.265 42 R HA 0.741 5.081 4.340 -0.000 0.000 0.328 42 R C -1.195 174.984 176.300 -0.201 0.000 0.969 42 R CA -0.325 55.670 56.100 -0.175 0.000 0.832 42 R CB 1.010 31.310 30.300 -0.000 0.000 1.139 42 R HN 0.669 nan 8.270 nan 0.000 0.457 43 I N 2.448 122.770 120.570 -0.413 0.000 2.530 43 I HA 0.407 4.577 4.170 -0.000 0.000 0.297 43 I C -0.277 175.714 176.117 -0.211 0.000 1.011 43 I CA -0.896 60.243 61.300 -0.268 0.000 1.107 43 I CB 1.975 39.731 38.000 -0.407 0.000 1.285 43 I HN 0.323 nan 8.210 nan 0.000 0.436 44 K N 4.273 124.686 120.400 0.022 0.000 2.378 44 K HA 0.550 4.870 4.320 -0.000 0.000 0.252 44 K C -1.271 175.426 176.600 0.163 0.000 0.931 44 K CA -0.871 55.479 56.287 0.104 0.000 0.794 44 K CB 2.816 35.405 32.500 0.149 0.000 1.181 44 K HN 0.217 nan 8.250 nan 0.000 0.425 45 V N 3.614 123.623 119.914 0.158 0.000 2.338 45 V HA -0.015 4.104 4.120 -0.000 0.000 0.255 45 V C 1.083 177.280 176.094 0.171 0.000 1.082 45 V CA -0.173 62.248 62.300 0.203 0.000 0.951 45 V CB 0.479 32.398 31.823 0.160 0.000 1.102 45 V HN 0.736 nan 8.190 nan 0.000 0.489 46 V N 1.191 121.216 119.914 0.185 0.000 3.623 46 V HA 0.400 4.519 4.120 -0.000 0.000 0.271 46 V C 0.538 176.729 176.094 0.161 0.000 1.248 46 V CA 0.653 63.044 62.300 0.150 0.000 1.156 46 V CB -0.516 31.389 31.823 0.136 0.000 0.870 46 V HN 0.821 nan 8.190 nan 0.000 0.453 47 E N -0.834 119.487 120.200 0.202 0.000 2.378 47 E HA 0.500 4.849 4.350 -0.000 0.000 0.283 47 E C 0.428 177.192 176.600 0.273 0.000 0.979 47 E CA -0.184 56.346 56.400 0.217 0.000 0.795 47 E CB 1.773 31.617 29.700 0.239 0.000 1.221 47 E HN 0.327 nan 8.360 nan 0.000 0.428 48 G N 1.615 110.571 108.800 0.261 0.000 2.179 48 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 48 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 48 G C 0.434 175.479 174.900 0.243 0.000 0.977 48 G CA 0.017 45.313 45.100 0.327 0.000 0.641 48 G HN 0.690 nan 8.290 nan 0.000 0.533 49 G N 0.454 109.347 108.800 0.155 0.000 2.432 49 G HA2 0.615 4.574 3.960 -0.000 0.000 0.257 49 G HA3 0.615 4.574 3.960 -0.000 0.000 0.257 49 G C -1.511 173.420 174.900 0.052 0.000 1.238 49 G CA -0.396 44.746 45.100 0.071 0.000 0.838 49 G HN 0.302 nan 8.290 nan 0.000 0.547 50 P HA 0.331 nan 4.420 nan 0.000 0.282 50 P C -0.115 177.089 177.300 -0.159 0.000 1.249 50 P CA -0.659 62.401 63.100 -0.066 0.000 0.806 50 P CB 1.064 32.722 31.700 -0.070 0.000 0.984 51 L N 3.804 124.842 121.223 -0.308 0.000 2.416 51 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 51 L C -1.404 175.093 176.870 -0.622 0.000 1.161 51 L CA -1.438 53.007 54.840 -0.658 0.000 0.845 51 L CB 0.397 41.789 42.059 -1.112 0.000 1.119 51 L HN 0.306 nan 8.230 nan 0.000 0.464 52 P HA 0.032 nan 4.420 nan 0.000 0.249 52 P C -0.711 176.462 177.300 -0.211 0.000 1.229 52 P CA 0.463 63.355 63.100 -0.347 0.000 0.788 52 P CB -0.047 31.470 31.700 -0.305 0.000 1.072 53 F N -2.442 117.358 119.950 -0.250 0.000 2.603 53 F HA 0.825 5.351 4.527 -0.000 0.000 0.317 53 F C -0.255 175.428 175.800 -0.194 0.000 1.066 53 F CA -2.811 55.043 58.000 -0.243 0.000 0.941 53 F CB 0.404 39.197 39.000 -0.345 0.000 1.291 53 F HN -0.265 nan 8.300 nan 0.000 0.472 54 A N 1.902 124.782 122.820 0.100 0.000 2.565 54 A HA 0.124 4.444 4.320 -0.000 0.000 0.237 54 A C 0.410 178.102 177.584 0.180 0.000 1.053 54 A CA -0.030 52.047 52.037 0.065 0.000 0.755 54 A CB -0.487 18.521 19.000 0.013 0.000 0.980 54 A HN 1.008 nan 8.150 nan 0.000 0.506 55 F N 1.087 121.030 119.950 -0.012 0.000 2.456 55 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 55 F C 1.526 177.425 175.800 0.165 0.000 1.104 55 F CA 1.551 59.575 58.000 0.040 0.000 1.435 55 F CB 0.163 39.136 39.000 -0.044 0.000 1.078 55 F HN 0.713 nan 8.300 nan 0.000 0.546 56 D N 1.239 121.811 120.400 0.285 0.000 2.190 56 D HA -0.231 4.409 4.640 -0.000 0.000 0.200 56 D C 2.312 178.914 176.300 0.503 0.000 0.992 56 D CA 1.948 56.158 54.000 0.350 0.000 0.854 56 D CB -0.456 40.376 40.800 0.055 0.000 0.936 56 D HN 0.582 nan 8.370 nan 0.000 0.462 57 I N -1.873 118.878 120.570 0.302 0.000 2.756 57 I HA -0.130 4.040 4.170 -0.000 0.000 0.262 57 I C 1.739 177.956 176.117 0.167 0.000 1.225 57 I CA 0.900 62.397 61.300 0.328 0.000 1.472 57 I CB -0.293 37.728 38.000 0.035 0.000 1.094 57 I HN -0.100 nan 8.210 nan 0.000 0.454 58 L N 0.841 122.069 121.223 0.008 0.000 2.529 58 L HA 0.297 4.637 4.340 -0.000 0.000 0.223 58 L C 2.888 179.836 176.870 0.130 0.000 1.113 58 L CA 0.438 55.246 54.840 -0.052 0.000 0.861 58 L CB -0.516 41.389 42.059 -0.257 0.000 1.012 58 L HN 0.255 nan 8.230 nan 0.000 0.461 59 A N 1.341 124.298 122.820 0.228 0.000 1.869 59 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 59 A C 2.416 180.138 177.584 0.229 0.000 1.203 59 A CA 2.877 55.118 52.037 0.340 0.000 0.638 59 A CB -1.249 17.976 19.000 0.375 0.000 0.831 59 A HN 0.494 nan 8.150 nan 0.000 0.450 60 T N -3.190 111.368 114.554 0.006 0.000 3.077 60 T HA 0.003 4.353 4.350 -0.000 0.000 0.269 60 T C 1.457 176.128 174.700 -0.048 0.000 1.146 60 T CA 1.568 63.600 62.100 -0.113 0.000 1.091 60 T CB -0.333 68.359 68.868 -0.292 0.000 0.892 60 T HN 0.243 nan 8.240 nan 0.000 0.533 61 S N 0.170 115.897 115.700 0.045 0.000 2.575 61 S HA 0.375 4.844 4.470 -0.000 0.000 0.215 61 S C 0.065 174.655 174.600 -0.015 0.000 0.966 61 S CA -0.458 57.799 58.200 0.094 0.000 0.911 61 S CB -0.231 62.964 63.200 -0.009 0.000 0.780 61 S HN 0.518 nan 8.310 nan 0.000 0.514 67 K N 0.886 121.310 120.400 0.040 0.000 2.442 67 K HA 0.028 4.347 4.320 -0.000 0.000 0.198 67 K C 1.572 178.025 176.600 -0.245 0.000 1.042 67 K CA 1.227 57.264 56.287 -0.416 0.000 0.958 67 K CB -0.676 31.079 32.500 -1.242 0.000 0.766 67 K HN 0.641 nan 8.250 nan 0.000 0.474 68 T N 0.201 114.885 114.554 0.215 0.000 3.023 68 T HA 0.013 4.362 4.350 -0.000 0.000 0.266 68 T C 0.611 175.232 174.700 -0.131 0.000 1.093 68 T CA 0.459 62.656 62.100 0.163 0.000 1.129 68 T CB -0.161 68.876 68.868 0.283 0.000 0.899 68 T HN 0.035 nan 8.240 nan 0.000 0.491 69 F N 1.957 121.939 119.950 0.054 0.000 2.660 69 F HA 0.466 4.993 4.527 -0.000 0.000 0.342 69 F C 0.069 175.867 175.800 -0.004 0.000 1.195 69 F CA -0.960 57.047 58.000 0.012 0.000 1.300 69 F CB -0.528 38.485 39.000 0.022 0.000 1.616 69 F HN 0.029 nan 8.300 nan 0.000 0.592 70 I N 0.967 121.602 120.570 0.108 0.000 2.418 70 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 70 I C -0.124 176.094 176.117 0.169 0.000 1.008 70 I CA -1.038 60.338 61.300 0.126 0.000 1.104 70 I CB 1.462 39.561 38.000 0.165 0.000 1.264 70 I HN 0.042 nan 8.210 nan 0.000 0.438 71 N N 5.364 124.116 118.700 0.087 0.000 2.406 71 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 71 N C -0.572 174.967 175.510 0.049 0.000 1.203 71 N CA 0.232 53.338 53.050 0.093 0.000 0.945 71 N CB 0.094 38.625 38.487 0.074 0.000 1.165 71 N HN 0.392 nan 8.380 nan 0.000 0.485 72 H N 1.557 120.629 119.070 0.003 0.000 2.788 72 H HA 0.183 4.738 4.556 -0.001 0.000 0.254 72 H C 0.603 175.923 175.328 -0.013 0.000 1.541 72 H CA -0.358 55.667 56.048 -0.038 0.000 1.295 72 H CB 0.011 29.725 29.762 -0.080 0.000 1.592 72 H HN 0.491 nan 8.280 nan 0.000 0.545 73 T N -1.019 113.564 114.554 0.048 0.000 2.885 73 T HA -0.019 4.330 4.350 -0.000 0.000 0.356 73 T C 0.834 175.554 174.700 0.034 0.000 1.137 73 T CA -0.854 61.276 62.100 0.050 0.000 1.014 73 T CB 0.375 69.266 68.868 0.039 0.000 1.410 73 T HN 0.664 nan 8.240 nan 0.000 0.532 74 Q N -0.078 119.753 119.800 0.052 0.000 2.407 74 Q HA -0.200 4.139 4.340 -0.000 0.000 0.277 74 Q C 0.934 176.991 176.000 0.095 0.000 1.161 74 Q CA 0.443 56.295 55.803 0.082 0.000 0.924 74 Q CB -2.138 26.670 28.738 0.117 0.000 1.318 74 Q HN 1.340 nan 8.270 nan 0.000 0.513 75 G N 0.705 109.547 108.800 0.070 0.000 2.451 75 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.296 75 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.296 75 G C 0.220 175.161 174.900 0.068 0.000 0.922 75 G CA 0.744 45.883 45.100 0.065 0.000 1.074 75 G HN 0.566 nan 8.290 nan 0.000 0.509 76 I N 0.610 121.184 120.570 0.007 0.000 2.496 76 I HA 0.163 4.333 4.170 -0.000 0.000 0.285 76 I C -1.676 174.384 176.117 -0.096 0.000 1.080 76 I CA -2.105 59.119 61.300 -0.126 0.000 1.404 76 I CB 0.929 38.630 38.000 -0.498 0.000 1.403 76 I HN -0.064 nan 8.210 nan 0.000 0.539 77 P HA -0.033 nan 4.420 nan 0.000 0.265 77 P C -0.636 176.537 177.300 -0.212 0.000 1.222 77 P CA 0.002 63.038 63.100 -0.106 0.000 0.767 77 P CB 0.278 31.944 31.700 -0.056 0.000 0.801 78 D N 3.221 123.445 120.400 -0.293 0.000 2.422 78 D HA 0.016 4.655 4.640 -0.000 0.000 0.227 78 D C 0.678 176.741 176.300 -0.394 0.000 1.190 78 D CA -0.326 53.323 54.000 -0.585 0.000 0.905 78 D CB -0.109 40.359 40.800 -0.553 0.000 1.034 78 D HN 0.266 nan 8.370 nan 0.000 0.507 79 F N 3.391 122.961 119.950 -0.633 0.000 2.333 79 F HA -0.130 4.396 4.527 -0.001 0.000 0.300 79 F C 0.857 176.163 175.800 -0.822 0.000 1.083 79 F CA 1.275 58.842 58.000 -0.722 0.000 1.395 79 F CB 0.033 38.499 39.000 -0.890 0.000 1.056 79 F HN 0.266 nan 8.300 nan 0.000 0.529 80 F N 0.350 120.130 119.950 -0.284 0.000 2.220 80 F HA 0.084 4.611 4.527 -0.000 0.000 0.290 80 F C 2.207 177.944 175.800 -0.105 0.000 1.080 80 F CA 0.636 58.381 58.000 -0.424 0.000 1.318 80 F CB -0.620 38.125 39.000 -0.425 0.000 1.063 80 F HN -0.316 nan 8.300 nan 0.000 0.498 81 K N 0.323 120.781 120.400 0.098 0.000 2.148 81 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 81 K C 1.898 178.586 176.600 0.147 0.000 1.050 81 K CA 1.090 57.492 56.287 0.190 0.000 0.942 81 K CB -0.281 32.209 32.500 -0.017 0.000 0.724 81 K HN 0.386 nan 8.250 nan 0.000 0.446 82 Q N 0.159 119.917 119.800 -0.071 0.000 2.230 82 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 82 Q C 1.745 177.653 176.000 -0.154 0.000 0.963 82 Q CA 0.834 56.572 55.803 -0.109 0.000 0.866 82 Q CB 0.197 28.815 28.738 -0.201 0.000 0.931 82 Q HN 0.161 nan 8.270 nan 0.000 0.452 83 S N 0.173 115.694 115.700 -0.298 0.000 2.547 83 S HA -0.013 4.457 4.470 -0.000 0.000 0.235 83 S C 0.159 174.575 174.600 -0.307 0.000 0.980 83 S CA 0.455 58.427 58.200 -0.381 0.000 0.941 83 S CB -0.062 62.874 63.200 -0.439 0.000 0.763 83 S HN 0.166 nan 8.310 nan 0.000 0.532 84 F N 1.368 121.330 119.950 0.020 0.000 2.371 84 F HA 0.315 4.842 4.527 -0.000 0.000 0.329 84 F C -1.504 174.300 175.800 0.007 0.000 1.107 84 F CA -2.256 55.763 58.000 0.031 0.000 1.137 84 F CB 0.566 39.594 39.000 0.047 0.000 1.214 84 F HN -0.096 nan 8.300 nan 0.000 0.536 85 P HA 0.051 nan 4.420 nan 0.000 0.251 85 P C 0.568 178.005 177.300 0.228 0.000 1.223 85 P CA 0.519 63.805 63.100 0.309 0.000 0.796 85 P CB 0.204 31.999 31.700 0.159 0.000 1.068 86 E N 0.372 120.619 120.200 0.080 0.000 2.160 86 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 86 E C 1.366 177.934 176.600 -0.054 0.000 0.991 86 E CA 1.298 57.702 56.400 0.007 0.000 0.810 86 E CB -0.774 28.908 29.700 -0.030 0.000 0.742 86 E HN 0.274 nan 8.360 nan 0.000 0.466 87 G N -0.367 108.292 108.800 -0.235 0.000 2.725 87 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.220 87 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.220 87 G C -0.419 174.329 174.900 -0.253 0.000 1.357 87 G CA -0.402 44.410 45.100 -0.481 0.000 0.866 87 G HN 0.364 nan 8.290 nan 0.000 0.548 88 F N -2.304 117.544 119.950 -0.170 0.000 2.685 88 F HA 0.905 5.432 4.527 -0.000 0.000 0.315 88 F C 0.122 175.970 175.800 0.080 0.000 1.126 88 F CA -0.397 57.596 58.000 -0.011 0.000 0.950 88 F CB 1.428 40.483 39.000 0.092 0.000 1.360 88 F HN 1.201 nan 8.300 nan 0.000 0.469 89 T N -1.137 113.637 114.554 0.367 0.000 2.924 89 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 89 T C -1.325 173.641 174.700 0.444 0.000 1.045 89 T CA -0.620 61.597 62.100 0.195 0.000 1.015 89 T CB 2.068 70.963 68.868 0.045 0.000 1.103 89 T HN 1.149 nan 8.240 nan 0.000 0.496 90 W N 0.224 121.651 121.300 0.212 0.000 2.962 90 W HA 0.817 5.477 4.660 -0.001 0.000 0.341 90 W C -1.479 175.011 176.519 -0.048 0.000 1.155 90 W CA -1.035 56.359 57.345 0.081 0.000 1.165 90 W CB 1.085 30.617 29.460 0.122 0.000 1.435 90 W HN 0.705 nan 8.180 nan 0.000 0.546 91 E N 1.465 121.825 120.200 0.266 0.000 2.317 91 E HA 0.603 4.953 4.350 -0.000 0.000 0.270 91 E C -1.271 175.432 176.600 0.172 0.000 0.885 91 E CA -1.030 55.483 56.400 0.189 0.000 0.760 91 E CB 3.357 33.080 29.700 0.038 0.000 1.227 91 E HN 0.407 nan 8.360 nan 0.000 0.434 92 R N 1.535 122.141 120.500 0.178 0.000 2.566 92 R HA 0.546 4.886 4.340 -0.000 0.000 0.271 92 R C -2.039 174.284 176.300 0.039 0.000 1.071 92 R CA -0.700 55.431 56.100 0.052 0.000 0.915 92 R CB 1.878 32.185 30.300 0.012 0.000 1.228 92 R HN 0.383 nan 8.270 nan 0.000 0.449 93 V N 3.971 123.878 119.914 -0.011 0.000 2.378 93 V HA 0.529 4.649 4.120 -0.000 0.000 0.288 93 V C -1.039 175.037 176.094 -0.031 0.000 1.016 93 V CA -0.025 62.275 62.300 -0.002 0.000 0.840 93 V CB 1.866 33.684 31.823 -0.009 0.000 0.994 93 V HN 0.860 nan 8.190 nan 0.000 0.431 94 T N 5.221 119.770 114.554 -0.007 0.000 2.767 94 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 94 T C -0.180 174.482 174.700 -0.063 0.000 0.973 94 T CA -0.144 61.914 62.100 -0.070 0.000 0.996 94 T CB 1.142 69.977 68.868 -0.055 0.000 0.927 94 T HN 0.782 nan 8.240 nan 0.000 0.456 95 T N 3.993 118.451 114.554 -0.161 0.000 2.864 95 T HA 0.363 4.713 4.350 -0.000 0.000 0.310 95 T C -0.668 173.920 174.700 -0.185 0.000 1.040 95 T CA -0.495 61.539 62.100 -0.110 0.000 0.977 95 T CB 0.001 68.825 68.868 -0.074 0.000 0.976 95 T HN 0.385 nan 8.240 nan 0.000 0.459 96 Y N 1.683 121.952 120.300 -0.051 0.000 2.359 96 Y HA 0.122 4.672 4.550 -0.000 0.000 0.330 96 Y C 1.798 177.681 175.900 -0.028 0.000 1.143 96 Y CA -0.407 57.689 58.100 -0.006 0.000 1.318 96 Y CB 0.570 39.021 38.460 -0.015 0.000 1.234 96 Y HN 0.662 nan 8.280 nan 0.000 0.522 97 E N 1.039 121.311 120.200 0.121 0.000 2.515 97 E HA -0.158 4.191 4.350 -0.000 0.000 0.201 97 E C 0.534 177.171 176.600 0.062 0.000 1.071 97 E CA 0.901 57.340 56.400 0.065 0.000 0.880 97 E CB 0.079 29.812 29.700 0.055 0.000 0.828 97 E HN 0.703 nan 8.360 nan 0.000 0.540 98 D N -1.522 118.931 120.400 0.089 0.000 2.369 98 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 98 D C 1.264 177.564 176.300 -0.000 0.000 1.077 98 D CA 0.686 54.715 54.000 0.048 0.000 0.842 98 D CB 0.752 41.591 40.800 0.064 0.000 0.947 98 D HN 0.151 nan 8.370 nan 0.000 0.509 99 G N -0.404 108.377 108.800 -0.032 0.000 2.699 99 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.198 99 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.198 99 G C 0.761 175.518 174.900 -0.238 0.000 1.033 99 G CA -0.124 44.919 45.100 -0.094 0.000 0.728 99 G HN 0.661 nan 8.290 nan 0.000 0.484 100 G N 0.076 108.592 108.800 -0.475 0.000 2.414 100 G HA2 0.516 4.476 3.960 -0.000 0.000 0.236 100 G HA3 0.516 4.476 3.960 -0.000 0.000 0.236 100 G C -0.318 174.146 174.900 -0.728 0.000 1.293 100 G CA 0.837 45.150 45.100 -1.311 0.000 0.869 100 G HN 1.148 nan 8.290 nan 0.000 0.556 101 V N 2.922 122.470 119.914 -0.609 0.000 2.577 101 V HA 0.436 4.555 4.120 -0.000 0.000 0.303 101 V C -0.397 175.754 176.094 0.096 0.000 1.042 101 V CA -0.647 61.580 62.300 -0.120 0.000 0.872 101 V CB 1.787 33.570 31.823 -0.067 0.000 0.998 101 V HN 0.684 nan 8.190 nan 0.000 0.423 102 L N 5.268 126.624 121.223 0.221 0.000 2.345 102 L HA 0.660 4.999 4.340 -0.000 0.000 0.274 102 L C 0.376 177.332 176.870 0.145 0.000 0.999 102 L CA 0.084 55.080 54.840 0.260 0.000 0.849 102 L CB 1.887 44.173 42.059 0.378 0.000 1.220 102 L HN 0.871 nan 8.230 nan 0.000 0.422 103 T N 1.991 116.606 114.554 0.102 0.000 2.845 103 T HA 0.847 5.196 4.350 -0.000 0.000 0.288 103 T C -0.136 174.610 174.700 0.076 0.000 0.980 103 T CA -0.363 61.781 62.100 0.073 0.000 1.071 103 T CB 1.635 70.528 68.868 0.041 0.000 0.941 103 T HN 0.725 nan 8.240 nan 0.000 0.487 104 A N 3.043 125.925 122.820 0.103 0.000 2.374 104 A HA 0.778 5.097 4.320 -0.000 0.000 0.305 104 A C 0.196 177.784 177.584 0.006 0.000 1.053 104 A CA -0.954 51.140 52.037 0.095 0.000 0.726 104 A CB 1.411 20.564 19.000 0.254 0.000 1.229 104 A HN 1.209 nan 8.150 nan 0.000 0.431 105 T N 0.037 114.493 114.554 -0.163 0.000 2.824 105 T HA 0.723 5.073 4.350 -0.000 0.000 0.282 105 T C -0.681 173.714 174.700 -0.509 0.000 0.993 105 T CA -0.673 61.260 62.100 -0.279 0.000 0.967 105 T CB 1.720 70.492 68.868 -0.161 0.000 0.960 105 T HN 0.697 nan 8.240 nan 0.000 0.441 106 Q N 1.721 121.057 119.800 -0.773 0.000 2.389 106 Q HA 0.403 4.743 4.340 -0.000 0.000 0.277 106 Q C -2.043 173.610 176.000 -0.579 0.000 1.082 106 Q CA -0.486 54.765 55.803 -0.919 0.000 0.810 106 Q CB 2.845 30.371 28.738 -2.019 0.000 1.374 106 Q HN 0.973 nan 8.270 nan 0.000 0.422 107 D N 0.591 120.772 120.400 -0.364 0.000 2.375 107 D HA 0.474 5.114 4.640 -0.000 0.000 0.247 107 D C -1.410 174.794 176.300 -0.160 0.000 1.061 107 D CA -0.093 53.772 54.000 -0.224 0.000 0.834 107 D CB 1.577 42.297 40.800 -0.133 0.000 1.247 107 D HN 0.277 nan 8.370 nan 0.000 0.489 108 T N 2.450 116.861 114.554 -0.238 0.000 2.815 108 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 108 T C -0.830 173.806 174.700 -0.106 0.000 1.000 108 T CA -0.758 61.244 62.100 -0.163 0.000 0.958 108 T CB 1.081 69.585 68.868 -0.606 0.000 0.944 108 T HN 0.411 nan 8.240 nan 0.000 0.442 109 S N 2.691 118.443 115.700 0.087 0.000 2.599 109 S HA 0.803 5.273 4.470 -0.000 0.000 0.294 109 S C -1.063 173.667 174.600 0.216 0.000 1.094 109 S CA -1.047 57.237 58.200 0.141 0.000 0.931 109 S CB 1.645 64.888 63.200 0.072 0.000 1.093 109 S HN 0.464 nan 8.310 nan 0.000 0.488 110 L N 1.503 122.870 121.223 0.241 0.000 2.282 110 L HA 0.645 4.984 4.340 -0.000 0.000 0.288 110 L C -0.610 176.292 176.870 0.052 0.000 1.033 110 L CA -0.168 54.722 54.840 0.083 0.000 0.807 110 L CB 1.387 43.427 42.059 -0.032 0.000 1.209 110 L HN 0.910 nan 8.230 nan 0.000 0.423 111 Q N 3.475 123.286 119.800 0.018 0.000 2.616 111 Q HA 0.360 4.700 4.340 -0.000 0.000 0.250 111 Q C -1.093 174.910 176.000 0.005 0.000 0.991 111 Q CA -0.098 55.716 55.803 0.018 0.000 0.707 111 Q CB 0.391 29.142 28.738 0.022 0.000 1.247 111 Q HN 0.637 nan 8.270 nan 0.000 0.491 112 D N 2.918 123.320 120.400 0.004 0.000 2.737 112 D HA -0.150 4.489 4.640 -0.000 0.000 0.243 112 D C 0.542 176.839 176.300 -0.004 0.000 1.109 112 D CA 1.869 55.869 54.000 0.000 0.000 0.702 112 D CB -1.066 39.734 40.800 0.000 0.000 1.068 112 D HN 0.993 nan 8.370 nan 0.000 0.432 113 G N -0.667 108.125 108.800 -0.013 0.000 2.168 113 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.257 113 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.257 113 G C 0.495 175.396 174.900 0.002 0.000 0.997 113 G CA 0.470 45.562 45.100 -0.013 0.000 0.708 113 G HN 1.104 nan 8.290 nan 0.000 0.520 114 C N 1.012 120.306 119.300 -0.010 0.000 2.432 114 C HA 0.667 5.127 4.460 -0.000 0.000 0.334 114 C C 0.635 175.606 174.990 -0.031 0.000 1.155 114 C CA -1.412 57.609 59.018 0.005 0.000 1.335 114 C CB -0.012 27.730 27.740 0.004 0.000 1.964 114 C HN 0.448 nan 8.230 nan 0.000 0.444 115 L N 6.783 127.974 121.223 -0.053 0.000 2.462 115 L HA 0.363 4.702 4.340 -0.000 0.000 0.272 115 L C 0.077 176.808 176.870 -0.230 0.000 1.166 115 L CA 0.202 54.978 54.840 -0.106 0.000 0.880 115 L CB 0.247 42.254 42.059 -0.088 0.000 1.142 115 L HN 0.483 nan 8.230 nan 0.000 0.473 116 I N 3.814 124.317 120.570 -0.112 0.000 2.339 116 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 116 I C -0.375 175.791 176.117 0.081 0.000 0.994 116 I CA -0.502 60.760 61.300 -0.065 0.000 1.191 116 I CB 1.094 39.118 38.000 0.041 0.000 1.343 116 I HN 0.325 nan 8.210 nan 0.000 0.458 117 Y N 4.095 124.457 120.300 0.103 0.000 2.360 117 Y HA 0.379 4.929 4.550 -0.000 0.000 0.337 117 Y C 0.485 176.430 175.900 0.074 0.000 1.039 117 Y CA -1.677 56.464 58.100 0.068 0.000 1.109 117 Y CB 1.266 39.793 38.460 0.111 0.000 1.201 117 Y HN 0.504 nan 8.280 nan 0.000 0.458 118 N N 1.916 120.705 118.700 0.148 0.000 2.531 118 N HA 0.572 5.312 4.740 -0.000 0.000 0.268 118 N C -2.019 173.437 175.510 -0.090 0.000 1.023 118 N CA -0.244 52.832 53.050 0.045 0.000 0.896 118 N CB 0.934 39.405 38.487 -0.027 0.000 1.233 118 N HN 0.304 nan 8.380 nan 0.000 0.512 119 V N 2.688 122.558 119.914 -0.073 0.000 2.513 119 V HA 0.490 4.610 4.120 -0.000 0.000 0.299 119 V C -0.241 175.760 176.094 -0.156 0.000 1.035 119 V CA -0.589 61.603 62.300 -0.179 0.000 0.889 119 V CB 1.733 33.452 31.823 -0.173 0.000 0.988 119 V HN 0.523 nan 8.190 nan 0.000 0.440 120 K N 4.499 124.790 120.400 -0.182 0.000 2.443 120 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 120 K C -1.508 175.020 176.600 -0.120 0.000 0.933 120 K CA -0.650 55.544 56.287 -0.154 0.000 0.792 120 K CB 2.244 34.659 32.500 -0.141 0.000 1.185 120 K HN 0.423 nan 8.250 nan 0.000 0.425 121 I N 2.257 122.759 120.570 -0.113 0.000 2.530 121 I HA 0.462 4.632 4.170 -0.000 0.000 0.297 121 I C -0.523 175.580 176.117 -0.023 0.000 1.011 121 I CA -0.813 60.470 61.300 -0.029 0.000 1.107 121 I CB 1.821 39.865 38.000 0.074 0.000 1.285 121 I HN 0.598 nan 8.210 nan 0.000 0.436 122 R N 2.637 123.153 120.500 0.027 0.000 2.531 122 R HA 0.609 4.948 4.340 -0.000 0.000 0.293 122 R C -0.843 175.510 176.300 0.089 0.000 1.124 122 R CA -0.278 55.847 56.100 0.042 0.000 0.945 122 R CB 1.614 31.928 30.300 0.024 0.000 1.195 122 R HN 0.895 nan 8.270 nan 0.000 0.433 123 G N 2.411 111.277 108.800 0.110 0.000 2.452 123 G HA2 0.595 4.554 3.960 -0.000 0.000 0.324 123 G HA3 0.595 4.554 3.960 -0.000 0.000 0.324 123 G C -1.013 174.031 174.900 0.239 0.000 1.214 123 G CA -0.433 44.808 45.100 0.235 0.000 0.947 123 G HN 0.539 nan 8.290 nan 0.000 0.478 124 V N -0.103 119.958 119.914 0.245 0.000 3.078 124 V HA 0.754 4.873 4.120 -0.000 0.000 0.311 124 V C 0.463 176.607 176.094 0.083 0.000 1.138 124 V CA -0.823 61.570 62.300 0.155 0.000 1.007 124 V CB 1.609 33.476 31.823 0.074 0.000 1.045 124 V HN 1.016 nan 8.190 nan 0.000 0.432 125 N N -0.405 118.341 118.700 0.077 0.000 2.753 125 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 125 N C -0.736 174.750 175.510 -0.041 0.000 1.097 125 N CA 1.071 54.124 53.050 0.004 0.000 0.786 125 N CB -1.530 36.928 38.487 -0.049 0.000 1.137 125 N HN 0.761 nan 8.380 nan 0.000 0.566 126 F N 0.823 120.756 119.950 -0.028 0.000 2.495 126 F HA 0.278 4.805 4.527 -0.000 0.000 0.365 126 F C -1.334 174.448 175.800 -0.030 0.000 1.090 126 F CA -1.422 56.544 58.000 -0.056 0.000 1.235 126 F CB 0.431 39.362 39.000 -0.116 0.000 1.119 126 F HN -0.003 nan 8.300 nan 0.000 0.562 127 P HA 0.018 nan 4.420 nan 0.000 0.267 127 P C 0.424 177.775 177.300 0.085 0.000 1.205 127 P CA -0.003 63.143 63.100 0.078 0.000 0.765 127 P CB 0.880 32.610 31.700 0.050 0.000 0.828 128 S N 2.153 117.893 115.700 0.068 0.000 2.442 128 S HA -0.184 4.286 4.470 -0.000 0.000 0.236 128 S C 0.962 175.588 174.600 0.043 0.000 1.007 128 S CA 1.338 59.574 58.200 0.059 0.000 0.965 128 S CB -0.983 62.249 63.200 0.053 0.000 0.773 128 S HN 0.464 nan 8.310 nan 0.000 0.504 129 N N 1.176 119.899 118.700 0.037 0.000 2.236 129 N HA 0.308 5.048 4.740 -0.000 0.000 0.196 129 N C 0.782 176.307 175.510 0.025 0.000 1.114 129 N CA 0.223 53.288 53.050 0.026 0.000 0.859 129 N CB 0.313 38.812 38.487 0.022 0.000 0.982 129 N HN 0.480 nan 8.380 nan 0.000 0.493 130 G N 1.411 110.232 108.800 0.035 0.000 2.634 130 G HA2 0.108 4.067 3.960 -0.000 0.000 0.255 130 G HA3 0.108 4.067 3.960 -0.000 0.000 0.255 130 G C -1.515 173.397 174.900 0.020 0.000 1.205 130 G CA -0.893 44.227 45.100 0.034 0.000 0.884 130 G HN -0.082 nan 8.290 nan 0.000 0.549 131 P HA -0.113 nan 4.420 nan 0.000 0.217 131 P C 1.971 179.257 177.300 -0.022 0.000 1.148 131 P CA 0.501 63.593 63.100 -0.013 0.000 0.828 131 P CB 0.113 31.800 31.700 -0.021 0.000 0.783 132 V N -1.174 118.729 119.914 -0.017 0.000 2.307 132 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 132 V C 2.276 178.349 176.094 -0.035 0.000 1.045 132 V CA 1.678 63.944 62.300 -0.056 0.000 1.024 132 V CB -0.927 30.823 31.823 -0.122 0.000 0.651 132 V HN 0.090 nan 8.190 nan 0.000 0.449 133 M N -0.877 118.720 119.600 -0.005 0.000 2.388 133 M HA 0.035 4.515 4.480 -0.000 0.000 0.265 133 M C 1.956 178.257 176.300 0.002 0.000 1.088 133 M CA 1.081 56.388 55.300 0.012 0.000 1.134 133 M CB -0.868 31.754 32.600 0.037 0.000 1.384 133 M HN 0.312 nan 8.290 nan 0.000 0.447 134 Q N 0.846 120.645 119.800 -0.002 0.000 2.444 134 Q HA 0.054 4.394 4.340 -0.000 0.000 0.206 134 Q C -0.027 175.959 176.000 -0.025 0.000 0.948 134 Q CA 0.119 55.916 55.803 -0.010 0.000 0.946 134 Q CB -0.086 28.648 28.738 -0.006 0.000 1.027 134 Q HN 0.451 nan 8.270 nan 0.000 0.513 135 K N 1.077 121.459 120.400 -0.030 0.000 3.419 135 K HA -0.147 4.173 4.320 -0.000 0.000 0.272 135 K C -0.191 176.384 176.600 -0.043 0.000 0.973 135 K CA 0.311 56.574 56.287 -0.040 0.000 0.749 135 K CB -0.464 32.004 32.500 -0.053 0.000 1.403 135 K HN 0.051 nan 8.250 nan 0.000 0.456 136 K N 0.498 120.872 120.400 -0.045 0.000 2.681 136 K HA 0.046 4.366 4.320 -0.000 0.000 0.211 136 K C 0.556 177.112 176.600 -0.072 0.000 1.075 136 K CA 0.225 56.481 56.287 -0.051 0.000 1.141 136 K CB 0.849 33.324 32.500 -0.041 0.000 0.896 136 K HN 0.518 nan 8.250 nan 0.000 0.470 137 T N -2.606 111.899 114.554 -0.083 0.000 2.950 137 T HA 0.637 4.986 4.350 -0.000 0.000 0.288 137 T C 0.447 175.074 174.700 -0.123 0.000 1.035 137 T CA -0.773 61.251 62.100 -0.127 0.000 1.028 137 T CB 1.422 70.194 68.868 -0.159 0.000 1.109 137 T HN 0.083 nan 8.240 nan 0.000 0.514 138 L N 1.092 122.218 121.223 -0.162 0.000 3.425 138 L HA 0.555 4.894 4.340 -0.000 0.000 0.330 138 L C 0.862 177.662 176.870 -0.118 0.000 1.317 138 L CA -0.358 54.411 54.840 -0.118 0.000 0.940 138 L CB 0.120 42.117 42.059 -0.103 0.000 1.378 138 L HN 1.324 nan 8.230 nan 0.000 0.611 139 G N -0.700 107.988 108.800 -0.186 0.000 2.662 139 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 139 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 139 G C -1.259 173.518 174.900 -0.204 0.000 1.271 139 G CA -0.941 44.079 45.100 -0.133 0.000 0.816 139 G HN 0.092 nan 8.290 nan 0.000 0.608 140 W N 0.822 122.177 121.300 0.093 0.000 2.381 140 W HA 0.605 5.265 4.660 -0.000 0.000 0.329 140 W C 0.819 177.392 176.519 0.090 0.000 1.157 140 W CA -0.632 56.772 57.345 0.098 0.000 1.240 140 W CB 0.888 30.398 29.460 0.084 0.000 1.199 140 W HN 0.516 nan 8.180 nan 0.000 0.579 141 E N 1.265 121.678 120.200 0.354 0.000 2.392 141 E HA 0.296 4.645 4.350 -0.000 0.000 0.259 141 E C 0.388 177.105 176.600 0.194 0.000 1.108 141 E CA -0.140 56.397 56.400 0.228 0.000 0.916 141 E CB 0.574 30.373 29.700 0.165 0.000 0.989 141 E HN 0.517 nan 8.360 nan 0.000 0.432 142 A N 1.716 124.608 122.820 0.120 0.000 2.521 142 A HA 0.231 4.550 4.320 -0.000 0.000 0.237 142 A C 0.357 177.971 177.584 0.050 0.000 1.087 142 A CA 0.625 52.707 52.037 0.076 0.000 0.777 142 A CB 0.068 19.099 19.000 0.052 0.000 1.035 142 A HN 0.631 nan 8.150 nan 0.000 0.510 143 S N -1.003 114.706 115.700 0.014 0.000 2.596 143 S HA 0.750 5.220 4.470 -0.000 0.000 0.270 143 S C -0.712 173.873 174.600 -0.025 0.000 1.155 143 S CA -0.418 57.774 58.200 -0.012 0.000 0.827 143 S CB 1.596 64.769 63.200 -0.044 0.000 1.130 143 S HN 0.924 nan 8.310 nan 0.000 0.467 144 T N 1.417 115.956 114.554 -0.026 0.000 2.824 144 T HA 0.584 4.933 4.350 -0.000 0.000 0.282 144 T C -1.061 173.629 174.700 -0.017 0.000 0.993 144 T CA -0.487 61.605 62.100 -0.014 0.000 0.967 144 T CB 1.535 70.402 68.868 -0.003 0.000 0.960 144 T HN 0.726 nan 8.240 nan 0.000 0.441 145 E N 2.808 122.992 120.200 -0.027 0.000 2.207 145 E HA 0.587 4.937 4.350 -0.000 0.000 0.270 145 E C -1.063 175.519 176.600 -0.030 0.000 0.927 145 E CA -0.796 55.575 56.400 -0.047 0.000 0.799 145 E CB 1.494 31.132 29.700 -0.103 0.000 1.172 145 E HN 0.533 nan 8.360 nan 0.000 0.404 146 M N 5.090 124.672 119.600 -0.030 0.000 2.167 146 M HA 0.335 4.815 4.480 -0.000 0.000 0.333 146 M C -1.956 174.247 176.300 -0.161 0.000 1.030 146 M CA -0.736 54.507 55.300 -0.095 0.000 0.963 146 M CB 0.597 33.232 32.600 0.059 0.000 1.589 146 M HN 0.425 nan 8.290 nan 0.000 0.431 147 L N 6.810 127.781 121.223 -0.420 0.000 2.307 147 L HA 0.603 4.942 4.340 -0.000 0.000 0.284 147 L C -1.083 175.666 176.870 -0.202 0.000 1.023 147 L CA -0.490 54.116 54.840 -0.390 0.000 0.810 147 L CB 1.406 43.056 42.059 -0.682 0.000 1.231 147 L HN 0.631 nan 8.230 nan 0.000 0.423 148 Y N 1.458 121.638 120.300 -0.200 0.000 2.524 148 Y HA 0.829 5.379 4.550 -0.001 0.000 0.347 148 Y C -2.977 172.866 175.900 -0.095 0.000 1.005 148 Y CA -3.583 54.444 58.100 -0.122 0.000 1.025 148 Y CB 0.920 39.321 38.460 -0.098 0.000 1.275 148 Y HN 0.341 nan 8.280 nan 0.000 0.460 149 P HA 0.474 nan 4.420 nan 0.000 0.271 149 P C -1.100 176.182 177.300 -0.029 0.000 1.216 149 P CA 0.131 63.187 63.100 -0.073 0.000 0.776 149 P CB 1.034 32.740 31.700 0.009 0.000 0.881 150 A N 2.282 125.046 122.820 -0.093 0.000 2.511 150 A HA 0.447 4.766 4.320 -0.000 0.000 0.292 150 A C -0.682 176.882 177.584 -0.034 0.000 1.045 150 A CA -0.443 51.578 52.037 -0.027 0.000 0.870 150 A CB 0.375 19.365 19.000 -0.017 0.000 1.361 150 A HN 0.559 nan 8.150 nan 0.000 0.396 151 D N 1.624 122.024 120.400 0.001 0.000 2.835 151 D HA -0.170 4.470 4.640 -0.000 0.000 0.230 151 D C 1.132 177.441 176.300 0.016 0.000 1.130 151 D CA 2.718 56.722 54.000 0.007 0.000 0.738 151 D CB -1.270 39.532 40.800 0.003 0.000 1.090 151 D HN 2.334 nan 8.370 nan 0.000 0.433 152 G N -1.306 107.506 108.800 0.020 0.000 2.166 152 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.260 152 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.260 152 G C 0.659 175.612 174.900 0.088 0.000 0.986 152 G CA 0.911 46.039 45.100 0.046 0.000 0.683 152 G HN 0.996 nan 8.290 nan 0.000 0.527 153 G N -1.556 107.258 108.800 0.023 0.000 3.222 153 G HA2 0.755 4.715 3.960 -0.000 0.000 0.263 153 G HA3 0.755 4.715 3.960 -0.000 0.000 0.263 153 G C -0.713 174.000 174.900 -0.311 0.000 1.312 153 G CA -1.022 44.053 45.100 -0.040 0.000 0.934 153 G HN 0.589 nan 8.290 nan 0.000 0.577 154 L N 0.201 121.101 121.223 -0.539 0.000 2.342 154 L HA 0.563 4.902 4.340 -0.000 0.000 0.271 154 L C -0.443 176.225 176.870 -0.337 0.000 1.008 154 L CA -0.753 53.779 54.840 -0.513 0.000 0.818 154 L CB 2.181 43.803 42.059 -0.728 0.000 1.296 154 L HN 0.464 nan 8.230 nan 0.000 0.427 155 E N 0.813 120.661 120.200 -0.587 0.000 2.256 155 E HA 0.572 4.922 4.350 -0.000 0.000 0.267 155 E C -0.641 175.697 176.600 -0.436 0.000 0.892 155 E CA -0.645 55.404 56.400 -0.584 0.000 0.775 155 E CB 2.777 31.979 29.700 -0.830 0.000 1.207 155 E HN 0.738 nan 8.360 nan 0.000 0.420 156 G N 1.553 110.261 108.800 -0.153 0.000 2.482 156 G HA2 0.602 4.561 3.960 -0.000 0.000 0.317 156 G HA3 0.602 4.561 3.960 -0.000 0.000 0.317 156 G C -0.637 174.257 174.900 -0.011 0.000 1.241 156 G CA -0.539 44.550 45.100 -0.018 0.000 0.967 156 G HN 0.147 nan 8.290 nan 0.000 0.482 157 R N 0.224 120.736 120.500 0.021 0.000 2.574 157 R HA 0.734 5.074 4.340 -0.000 0.000 0.288 157 R C -1.251 175.036 176.300 -0.021 0.000 1.004 157 R CA -0.748 55.360 56.100 0.013 0.000 0.895 157 R CB 1.775 32.114 30.300 0.065 0.000 1.191 157 R HN 0.572 nan 8.270 nan 0.000 0.444 158 S N 1.126 116.793 115.700 -0.056 0.000 2.550 158 S HA 0.475 4.945 4.470 -0.000 0.000 0.270 158 S C -1.720 172.833 174.600 -0.079 0.000 1.145 158 S CA -0.701 57.457 58.200 -0.070 0.000 0.852 158 S CB 1.474 64.609 63.200 -0.109 0.000 1.119 158 S HN 0.440 nan 8.310 nan 0.000 0.465 159 D N 2.580 122.942 120.400 -0.063 0.000 2.350 159 D HA 0.549 5.188 4.640 -0.000 0.000 0.245 159 D C -0.745 175.528 176.300 -0.045 0.000 1.036 159 D CA -0.298 53.669 54.000 -0.056 0.000 0.848 159 D CB 1.770 42.550 40.800 -0.033 0.000 1.307 159 D HN 0.472 nan 8.370 nan 0.000 0.469 160 M N 0.845 120.434 119.600 -0.019 0.000 2.572 160 M HA 0.558 5.038 4.480 -0.000 0.000 0.299 160 M C -1.052 175.410 176.300 0.270 0.000 1.205 160 M CA -0.860 54.488 55.300 0.079 0.000 0.876 160 M CB 2.701 35.238 32.600 -0.106 0.000 1.728 160 M HN 0.349 nan 8.290 nan 0.000 0.458 161 A N 2.374 125.406 122.820 0.353 0.000 2.304 161 A HA 0.745 5.064 4.320 -0.000 0.000 0.314 161 A C -1.471 176.355 177.584 0.403 0.000 1.187 161 A CA -0.579 51.651 52.037 0.322 0.000 0.810 161 A CB 0.799 19.827 19.000 0.047 0.000 1.183 161 A HN 0.738 nan 8.150 nan 0.000 0.487 162 L N 2.989 124.303 121.223 0.152 0.000 2.255 162 L HA 0.351 4.690 4.340 -0.000 0.000 0.289 162 L C 0.173 176.959 176.870 -0.141 0.000 1.046 162 L CA -0.112 54.513 54.840 -0.359 0.000 0.816 162 L CB 0.472 42.099 42.059 -0.721 0.000 1.197 162 L HN 0.642 nan 8.230 nan 0.000 0.427 163 K N 5.957 126.256 120.400 -0.168 0.000 2.451 163 K HA 0.211 4.530 4.320 -0.000 0.000 0.280 163 K C -0.648 175.795 176.600 -0.262 0.000 1.020 163 K CA 0.094 56.198 56.287 -0.305 0.000 1.008 163 K CB 0.418 32.798 32.500 -0.201 0.000 0.917 163 K HN 0.579 nan 8.250 nan 0.000 0.478 164 L N 2.239 123.303 121.223 -0.266 0.000 2.375 164 L HA 0.292 4.632 4.340 -0.000 0.000 0.268 164 L C 0.127 176.914 176.870 -0.137 0.000 1.058 164 L CA -1.301 53.440 54.840 -0.165 0.000 0.803 164 L CB 1.491 43.479 42.059 -0.118 0.000 1.212 164 L HN 0.298 nan 8.230 nan 0.000 0.451 165 V N 1.691 121.546 119.914 -0.098 0.000 2.485 165 V HA 0.233 4.352 4.120 -0.000 0.000 0.287 165 V C 0.994 177.049 176.094 -0.065 0.000 1.022 165 V CA 1.471 63.726 62.300 -0.075 0.000 1.067 165 V CB 0.382 32.171 31.823 -0.058 0.000 0.967 165 V HN 1.102 nan 8.190 nan 0.000 0.479 166 G N 3.663 112.427 108.800 -0.062 0.000 2.176 166 G HA2 0.061 4.021 3.960 -0.000 0.000 0.232 166 G HA3 0.061 4.021 3.960 -0.000 0.000 0.232 166 G C 0.904 175.771 174.900 -0.054 0.000 0.986 166 G CA 0.333 45.404 45.100 -0.048 0.000 0.643 166 G HN 1.941 nan 8.290 nan 0.000 0.522 167 G N -1.179 107.571 108.800 -0.084 0.000 3.031 167 G HA2 0.304 4.264 3.960 -0.000 0.000 0.198 167 G HA3 0.304 4.264 3.960 -0.000 0.000 0.198 167 G C 1.638 176.451 174.900 -0.146 0.000 1.242 167 G CA 1.027 46.072 45.100 -0.092 0.000 0.878 167 G HN 1.984 nan 8.290 nan 0.000 0.493 168 G N -0.120 108.615 108.800 -0.109 0.000 2.593 168 G HA2 0.468 4.427 3.960 -0.000 0.000 0.279 168 G HA3 0.468 4.427 3.960 -0.000 0.000 0.279 168 G C -0.382 174.370 174.900 -0.246 0.000 1.329 168 G CA 0.463 45.512 45.100 -0.086 0.000 1.036 168 G HN 0.754 nan 8.290 nan 0.000 0.555 169 H N -2.151 116.922 119.070 0.005 0.000 2.768 169 H HA 0.498 5.054 4.556 -0.000 0.000 0.371 169 H C -0.825 174.518 175.328 0.025 0.000 1.151 169 H CA -0.677 55.376 56.048 0.008 0.000 1.165 169 H CB 2.175 31.952 29.762 0.024 0.000 1.722 169 H HN 0.424 nan 8.280 nan 0.000 0.543 170 L N 3.815 125.129 121.223 0.152 0.000 2.305 170 L HA 0.448 4.788 4.340 -0.000 0.000 0.284 170 L C -1.415 175.582 176.870 0.212 0.000 1.013 170 L CA -0.464 54.470 54.840 0.158 0.000 0.819 170 L CB 0.551 42.695 42.059 0.142 0.000 1.227 170 L HN 0.500 nan 8.230 nan 0.000 0.417 171 I N 4.770 125.447 120.570 0.178 0.000 2.385 171 I HA 0.417 4.586 4.170 -0.000 0.000 0.294 171 I C 0.169 176.334 176.117 0.080 0.000 0.988 171 I CA -0.387 60.997 61.300 0.141 0.000 1.265 171 I CB 1.068 39.115 38.000 0.077 0.000 1.388 171 I HN 0.861 nan 8.210 nan 0.000 0.480 172 C N 4.453 123.756 119.300 0.005 0.000 2.889 172 C HA 0.633 5.093 4.460 -0.000 0.000 0.307 172 C C -0.411 174.478 174.990 -0.169 0.000 1.251 172 C CA -0.850 58.032 59.018 -0.227 0.000 1.593 172 C CB 2.097 29.404 27.740 -0.722 0.000 2.104 172 C HN 0.888 nan 8.230 nan 0.000 0.476 173 N N 1.301 119.888 118.700 -0.190 0.000 2.372 173 N HA 0.607 5.347 4.740 -0.000 0.000 0.285 173 N C -1.869 173.548 175.510 -0.155 0.000 1.008 173 N CA -0.261 52.707 53.050 -0.136 0.000 0.880 173 N CB 1.384 39.818 38.487 -0.088 0.000 1.239 173 N HN 0.696 nan 8.380 nan 0.000 0.484 174 L N 3.166 124.301 121.223 -0.148 0.000 2.296 174 L HA 0.447 4.786 4.340 -0.000 0.000 0.286 174 L C 0.241 177.041 176.870 -0.116 0.000 1.023 174 L CA -0.249 54.499 54.840 -0.153 0.000 0.812 174 L CB 1.322 43.262 42.059 -0.198 0.000 1.223 174 L HN 0.346 nan 8.230 nan 0.000 0.421 175 K N 2.680 123.017 120.400 -0.106 0.000 2.425 175 K HA 0.626 4.945 4.320 -0.000 0.000 0.259 175 K C -0.807 175.711 176.600 -0.138 0.000 0.978 175 K CA -0.466 55.766 56.287 -0.091 0.000 0.883 175 K CB 1.564 34.030 32.500 -0.057 0.000 1.110 175 K HN 0.560 nan 8.250 nan 0.000 0.436 176 T N 0.805 115.234 114.554 -0.208 0.000 2.940 176 T HA 0.430 4.780 4.350 -0.000 0.000 0.288 176 T C -0.258 174.181 174.700 -0.435 0.000 1.033 176 T CA -0.666 61.209 62.100 -0.375 0.000 1.033 176 T CB 1.775 70.273 68.868 -0.617 0.000 1.079 176 T HN 0.304 nan 8.240 nan 0.000 0.496 177 T N 2.207 116.479 114.554 -0.470 0.000 2.881 177 T HA 0.488 4.837 4.350 -0.000 0.000 0.291 177 T C -1.372 173.104 174.700 -0.372 0.000 0.990 177 T CA -0.554 61.332 62.100 -0.357 0.000 0.976 177 T CB 0.324 69.105 68.868 -0.146 0.000 0.970 177 T HN 0.442 nan 8.240 nan 0.000 0.438 178 Y N 2.072 122.368 120.300 -0.007 0.000 2.341 178 Y HA 0.655 5.204 4.550 -0.001 0.000 0.337 178 Y C 0.758 176.731 175.900 0.122 0.000 1.014 178 Y CA -1.148 57.026 58.100 0.124 0.000 1.111 178 Y CB 1.201 39.694 38.460 0.054 0.000 1.194 178 Y HN 0.338 nan 8.280 nan 0.000 0.462 179 R N 1.230 121.997 120.500 0.445 0.000 2.561 179 R HA 0.502 4.842 4.340 -0.000 0.000 0.297 179 R C -0.671 175.886 176.300 0.429 0.000 0.969 179 R CA -0.799 55.529 56.100 0.382 0.000 0.879 179 R CB 2.124 32.546 30.300 0.203 0.000 1.178 179 R HN 0.599 nan 8.270 nan 0.000 0.445 180 S N 0.988 116.890 115.700 0.337 0.000 2.584 180 S HA 0.140 4.610 4.470 -0.000 0.000 0.273 180 S C 0.663 175.281 174.600 0.030 0.000 1.311 180 S CA -0.449 57.763 58.200 0.020 0.000 1.034 180 S CB 0.682 63.679 63.200 -0.338 0.000 0.939 180 S HN 0.562 nan 8.310 nan 0.000 0.513 181 K N 1.692 122.086 120.400 -0.010 0.000 2.393 181 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 181 K C 0.455 177.032 176.600 -0.037 0.000 1.026 181 K CA 0.150 56.428 56.287 -0.015 0.000 1.064 181 K CB 0.181 32.668 32.500 -0.022 0.000 0.833 181 K HN 0.410 nan 8.250 nan 0.000 0.521 182 K N 2.345 122.699 120.400 -0.076 0.000 2.174 182 K HA 0.180 4.500 4.320 -0.000 0.000 0.275 182 K C -2.594 173.972 176.600 -0.058 0.000 1.015 182 K CA -2.096 54.145 56.287 -0.076 0.000 0.933 182 K CB 0.822 33.248 32.500 -0.123 0.000 1.025 182 K HN -0.256 nan 8.250 nan 0.000 0.463 183 P HA -0.027 nan 4.420 nan 0.000 0.267 183 P C -0.249 177.035 177.300 -0.027 0.000 1.200 183 P CA 0.084 63.170 63.100 -0.023 0.000 0.772 183 P CB 0.851 32.541 31.700 -0.016 0.000 0.855 184 A N 4.374 127.187 122.820 -0.011 0.000 1.917 184 A HA -0.272 4.047 4.320 -0.000 0.000 0.219 184 A C 1.784 179.361 177.584 -0.012 0.000 1.182 184 A CA 2.138 54.172 52.037 -0.005 0.000 0.633 184 A CB -1.081 17.925 19.000 0.011 0.000 0.819 184 A HN 0.712 nan 8.150 nan 0.000 0.448 185 K N -0.872 119.521 120.400 -0.011 0.000 2.280 185 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 185 K C 0.922 177.512 176.600 -0.018 0.000 1.047 185 K CA 1.468 57.749 56.287 -0.011 0.000 0.942 185 K CB -0.339 32.157 32.500 -0.007 0.000 0.739 185 K HN 0.310 nan 8.250 nan 0.000 0.457 186 N N 0.626 119.309 118.700 -0.028 0.000 2.467 186 N HA 0.092 4.832 4.740 -0.000 0.000 0.184 186 N C -0.251 175.228 175.510 -0.052 0.000 1.106 186 N CA 0.476 53.504 53.050 -0.036 0.000 0.892 186 N CB 0.176 38.640 38.487 -0.040 0.000 0.969 186 N HN 0.177 nan 8.380 nan 0.000 0.454 187 L N 0.860 122.048 121.223 -0.058 0.000 2.287 187 L HA 0.312 4.651 4.340 -0.000 0.000 0.287 187 L C 0.358 177.205 176.870 -0.038 0.000 1.022 187 L CA -0.564 54.229 54.840 -0.078 0.000 0.814 187 L CB 1.604 43.598 42.059 -0.108 0.000 1.217 187 L HN -0.268 nan 8.230 nan 0.000 0.420 188 K N 4.306 124.682 120.400 -0.040 0.000 2.220 188 K HA 0.270 4.590 4.320 -0.000 0.000 0.283 188 K C -0.196 176.402 176.600 -0.004 0.000 1.098 188 K CA -0.398 55.879 56.287 -0.017 0.000 0.928 188 K CB 0.365 32.854 32.500 -0.019 0.000 1.214 188 K HN 0.453 nan 8.250 nan 0.000 0.442 189 M N 4.674 124.288 119.600 0.023 0.000 2.245 189 M HA 0.132 4.612 4.480 -0.000 0.000 0.344 189 M C -1.890 174.434 176.300 0.041 0.000 1.170 189 M CA -1.785 53.546 55.300 0.052 0.000 1.135 189 M CB 0.007 32.639 32.600 0.055 0.000 1.574 189 M HN 0.380 nan 8.290 nan 0.000 0.452 190 P HA 0.374 nan 4.420 nan 0.000 0.278 190 P C 0.093 177.470 177.300 0.129 0.000 1.266 190 P CA -0.441 62.691 63.100 0.054 0.000 0.807 190 P CB 0.451 32.135 31.700 -0.026 0.000 1.094 191 G N -0.486 108.448 108.800 0.223 0.000 2.489 191 G HA2 0.320 4.280 3.960 -0.000 0.000 0.271 191 G HA3 0.320 4.280 3.960 -0.000 0.000 0.271 191 G C -0.597 174.481 174.900 0.296 0.000 1.427 191 G CA -0.614 44.631 45.100 0.242 0.000 1.057 191 G HN 0.383 nan 8.290 nan 0.000 0.532 192 V N 1.022 121.071 119.914 0.225 0.000 2.479 192 V HA 0.381 4.501 4.120 -0.000 0.000 0.281 192 V C -0.103 176.052 176.094 0.100 0.000 1.031 192 V CA 0.328 62.691 62.300 0.105 0.000 1.038 192 V CB -0.760 31.083 31.823 0.034 0.000 0.981 192 V HN 0.663 nan 8.190 nan 0.000 0.478 193 Y N 4.289 124.369 120.300 -0.366 0.000 2.818 193 Y HA 0.830 5.379 4.550 -0.001 0.000 0.322 193 Y C -1.709 173.728 175.900 -0.771 0.000 1.323 193 Y CA -2.310 55.464 58.100 -0.544 0.000 1.090 193 Y CB 1.419 39.618 38.460 -0.434 0.000 1.328 193 Y HN 0.397 nan 8.280 nan 0.000 0.482 194 Y N -0.198 120.059 120.300 -0.071 0.000 2.477 194 Y HA 0.675 5.225 4.550 -0.001 0.000 0.347 194 Y C -1.083 174.749 175.900 -0.114 0.000 0.981 194 Y CA -1.506 56.506 58.100 -0.146 0.000 1.033 194 Y CB 2.346 40.780 38.460 -0.043 0.000 1.245 194 Y HN 0.511 nan 8.280 nan 0.000 0.455 195 V N 3.209 123.110 119.914 -0.022 0.000 2.409 195 V HA 0.346 4.465 4.120 -0.000 0.000 0.291 195 V C -0.773 175.312 176.094 -0.015 0.000 1.020 195 V CA -0.920 61.358 62.300 -0.037 0.000 0.848 195 V CB 1.401 33.161 31.823 -0.105 0.000 0.990 195 V HN 0.684 nan 8.190 nan 0.000 0.430 196 D N 5.278 125.675 120.400 -0.005 0.000 2.210 196 D HA 0.672 5.312 4.640 -0.000 0.000 0.249 196 D C 0.028 176.319 176.300 -0.014 0.000 1.062 196 D CA -0.274 53.722 54.000 -0.007 0.000 0.891 196 D CB 1.760 42.562 40.800 0.002 0.000 1.186 196 D HN 0.673 nan 8.370 nan 0.000 0.432 197 R N 0.093 120.585 120.500 -0.014 0.000 2.716 197 R HA 0.625 4.965 4.340 -0.000 0.000 0.271 197 R C -1.019 175.287 176.300 0.010 0.000 1.028 197 R CA -1.114 54.980 56.100 -0.011 0.000 0.883 197 R CB 2.147 32.423 30.300 -0.039 0.000 1.250 197 R HN 0.288 nan 8.270 nan 0.000 0.465 198 R N 1.787 122.303 120.500 0.027 0.000 2.502 198 R HA 0.381 4.721 4.340 -0.000 0.000 0.298 198 R C -1.642 174.701 176.300 0.070 0.000 1.018 198 R CA -0.690 55.447 56.100 0.062 0.000 0.899 198 R CB 1.655 32.002 30.300 0.079 0.000 1.181 198 R HN 0.718 nan 8.270 nan 0.000 0.444 199 L N 4.194 125.470 121.223 0.089 0.000 2.276 199 L HA 0.444 4.783 4.340 -0.000 0.000 0.286 199 L C -0.946 176.025 176.870 0.169 0.000 1.024 199 L CA -0.149 54.755 54.840 0.106 0.000 0.826 199 L CB 1.222 43.326 42.059 0.074 0.000 1.211 199 L HN 0.656 nan 8.230 nan 0.000 0.422 200 E N 3.630 123.924 120.200 0.157 0.000 2.187 200 E HA 0.343 4.693 4.350 -0.000 0.000 0.268 200 E C -0.979 175.693 176.600 0.120 0.000 0.896 200 E CA -0.942 55.543 56.400 0.143 0.000 0.766 200 E CB 1.828 31.602 29.700 0.124 0.000 1.142 200 E HN 0.357 nan 8.360 nan 0.000 0.408 201 R N 3.695 124.253 120.500 0.097 0.000 2.288 201 R HA 0.078 4.418 4.340 -0.000 0.000 0.330 201 R C 0.262 176.573 176.300 0.018 0.000 1.069 201 R CA 0.115 56.243 56.100 0.046 0.000 0.941 201 R CB 0.090 30.412 30.300 0.035 0.000 0.998 201 R HN 0.564 nan 8.270 nan 0.000 0.452 202 I N 2.634 123.207 120.570 0.005 0.000 3.030 202 I HA 0.161 4.330 4.170 -0.000 0.000 0.270 202 I C 0.382 176.494 176.117 -0.010 0.000 1.211 202 I CA 0.880 62.180 61.300 -0.001 0.000 1.479 202 I CB -0.798 37.205 38.000 0.004 0.000 1.105 202 I HN 0.626 nan 8.210 nan 0.000 0.447 203 K N 0.646 121.030 120.400 -0.027 0.000 2.598 203 K HA 0.341 4.661 4.320 -0.000 0.000 0.271 203 K C -1.251 175.322 176.600 -0.045 0.000 0.947 203 K CA -0.428 55.855 56.287 -0.006 0.000 0.854 203 K CB 2.955 35.487 32.500 0.053 0.000 1.401 203 K HN 0.087 nan 8.250 nan 0.000 0.415 204 E N 0.624 120.820 120.200 -0.006 0.000 2.423 204 E HA 0.824 5.174 4.350 -0.000 0.000 0.280 204 E C -1.730 174.901 176.600 0.052 0.000 1.030 204 E CA -1.219 55.172 56.400 -0.015 0.000 0.812 204 E CB 1.858 31.479 29.700 -0.133 0.000 1.313 204 E HN 0.568 nan 8.360 nan 0.000 0.456 205 A N 0.913 123.778 122.820 0.076 0.000 2.602 205 A HA 0.651 4.971 4.320 -0.000 0.000 0.290 205 A C -1.180 176.409 177.584 0.008 0.000 1.114 205 A CA -0.356 51.701 52.037 0.035 0.000 0.683 205 A CB 0.855 19.865 19.000 0.017 0.000 1.281 205 A HN 0.718 nan 8.150 nan 0.000 0.416 206 D N 0.942 121.332 120.400 -0.016 0.000 2.708 206 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 206 D C -0.292 175.988 176.300 -0.033 0.000 1.146 206 D CA 1.762 55.750 54.000 -0.020 0.000 0.662 206 D CB -0.799 39.997 40.800 -0.007 0.000 1.059 206 D HN 0.721 nan 8.370 nan 0.000 0.428 207 K N -0.696 119.675 120.400 -0.047 0.000 3.162 207 K HA -0.242 4.078 4.320 -0.000 0.000 0.268 207 K C 0.526 177.070 176.600 -0.094 0.000 1.062 207 K CA 1.232 57.480 56.287 -0.065 0.000 0.769 207 K CB -1.782 30.684 32.500 -0.056 0.000 1.274 207 K HN 0.745 nan 8.250 nan 0.000 0.478 208 E N -2.667 117.459 120.200 -0.122 0.000 3.496 208 E HA -0.270 4.080 4.350 -0.000 0.000 0.300 208 E C 0.721 177.192 176.600 -0.215 0.000 0.877 208 E CA 1.479 57.747 56.400 -0.221 0.000 1.050 208 E CB -1.547 28.048 29.700 -0.176 0.000 1.532 208 E HN 0.735 nan 8.360 nan 0.000 0.447 209 T N -2.283 112.213 114.554 -0.097 0.000 3.148 209 T HA 0.050 4.400 4.350 -0.000 0.000 0.253 209 T C 0.089 174.798 174.700 0.016 0.000 1.134 209 T CA 0.398 62.481 62.100 -0.029 0.000 1.051 209 T CB -0.016 68.861 68.868 0.015 0.000 0.959 209 T HN 0.332 nan 8.240 nan 0.000 0.525 210 Y N 0.463 120.653 120.300 -0.184 0.000 2.361 210 Y HA 0.580 5.130 4.550 -0.000 0.000 0.328 210 Y C -1.738 173.991 175.900 -0.284 0.000 1.044 210 Y CA -1.242 56.745 58.100 -0.190 0.000 1.085 210 Y CB 1.852 40.240 38.460 -0.120 0.000 1.194 210 Y HN -0.054 nan 8.280 nan 0.000 0.438 211 V N 5.736 125.045 119.914 -1.008 0.000 2.841 211 V HA 0.397 4.517 4.120 -0.000 0.000 0.310 211 V C -1.117 174.488 176.094 -0.816 0.000 1.090 211 V CA -0.937 60.867 62.300 -0.828 0.000 0.930 211 V CB 2.075 33.303 31.823 -0.991 0.000 1.014 211 V HN 0.759 nan 8.190 nan 0.000 0.425 212 E N 3.017 122.932 120.200 -0.473 0.000 2.165 212 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 212 E C -1.067 175.445 176.600 -0.148 0.000 0.889 212 E CA -0.484 55.744 56.400 -0.287 0.000 0.756 212 E CB 1.541 31.165 29.700 -0.127 0.000 1.131 212 E HN 0.689 nan 8.360 nan 0.000 0.411 213 Q N 2.220 121.952 119.800 -0.115 0.000 2.345 213 Q HA 0.338 4.677 4.340 -0.000 0.000 0.268 213 Q C -1.311 174.716 176.000 0.045 0.000 1.054 213 Q CA -0.925 54.866 55.803 -0.020 0.000 0.835 213 Q CB 2.174 30.897 28.738 -0.026 0.000 1.339 213 Q HN 0.540 nan 8.270 nan 0.000 0.447 214 H N 0.592 119.653 119.070 -0.015 0.000 2.637 214 H HA 0.410 4.966 4.556 -0.000 0.000 0.363 214 H C -1.607 173.725 175.328 0.006 0.000 1.131 214 H CA -0.438 55.603 56.048 -0.013 0.000 1.183 214 H CB 1.632 31.391 29.762 -0.005 0.000 1.637 214 H HN 0.515 nan 8.280 nan 0.000 0.531 215 E N 4.232 124.085 120.200 -0.578 0.000 2.290 215 E HA 0.396 4.746 4.350 -0.000 0.000 0.274 215 E C -1.717 174.660 176.600 -0.371 0.000 0.889 215 E CA -0.930 55.286 56.400 -0.307 0.000 0.760 215 E CB 2.501 32.107 29.700 -0.156 0.000 1.206 215 E HN 0.398 nan 8.360 nan 0.000 0.419 216 V N 2.802 122.646 119.914 -0.118 0.000 2.459 216 V HA 0.888 5.008 4.120 -0.000 0.000 0.295 216 V C -1.296 174.795 176.094 -0.005 0.000 1.029 216 V CA -0.159 62.126 62.300 -0.025 0.000 0.874 216 V CB 1.306 33.178 31.823 0.082 0.000 0.985 216 V HN 0.724 nan 8.190 nan 0.000 0.438 217 A N 6.087 128.910 122.820 0.007 0.000 2.414 217 A HA 0.796 5.116 4.320 -0.000 0.000 0.286 217 A C -1.411 176.175 177.584 0.003 0.000 1.073 217 A CA -0.446 51.589 52.037 -0.003 0.000 0.727 217 A CB 1.767 20.756 19.000 -0.018 0.000 1.215 217 A HN 0.997 nan 8.150 nan 0.000 0.430 218 V N 1.877 121.785 119.914 -0.011 0.000 2.540 218 V HA 0.759 4.879 4.120 -0.000 0.000 0.302 218 V C 0.634 176.695 176.094 -0.056 0.000 1.035 218 V CA -0.253 62.034 62.300 -0.021 0.000 0.873 218 V CB 1.571 33.397 31.823 0.004 0.000 0.992 218 V HN 1.273 nan 8.190 nan 0.000 0.428 219 A N 5.422 128.162 122.820 -0.133 0.000 2.264 219 A HA 1.030 5.350 4.320 -0.000 0.000 0.304 219 A C -0.023 177.512 177.584 -0.082 0.000 1.100 219 A CA -0.557 51.388 52.037 -0.153 0.000 0.839 219 A CB 0.964 19.646 19.000 -0.530 0.000 1.121 219 A HN 1.079 nan 8.150 nan 0.000 0.496 220 R N -0.389 120.108 120.500 -0.006 0.000 2.687 220 R HA 0.443 4.783 4.340 -0.000 0.000 0.265 220 R C -1.723 174.620 176.300 0.072 0.000 1.048 220 R CA -0.785 55.321 56.100 0.010 0.000 0.884 220 R CB 0.359 30.706 30.300 0.079 0.000 1.258 220 R HN 0.589 nan 8.270 nan 0.000 0.469 221 Y N 0.269 120.682 120.300 0.189 0.000 2.455 221 Y HA 0.407 4.957 4.550 -0.000 0.000 0.398 221 Y C 0.652 176.697 175.900 0.242 0.000 1.386 221 Y CA -0.509 57.741 58.100 0.250 0.000 1.816 221 Y CB 0.701 39.244 38.460 0.138 0.000 1.740 221 Y HN 0.535 nan 8.280 nan 0.000 0.612 222 C N 2.085 121.630 119.300 0.408 0.000 2.307 222 C HA 0.190 4.650 4.460 -0.000 0.000 0.340 222 C C 0.615 175.675 174.990 0.118 0.000 1.275 222 C CA -0.800 58.319 59.018 0.169 0.000 1.811 222 C CB -0.982 26.825 27.740 0.112 0.000 2.372 222 C HN 0.732 nan 8.230 nan 0.000 0.531 223 D N 3.748 124.189 120.400 0.067 0.000 2.348 223 D HA 0.055 4.695 4.640 -0.000 0.000 0.211 223 D C 0.710 177.027 176.300 0.027 0.000 0.998 223 D CA 0.457 54.489 54.000 0.052 0.000 0.873 223 D CB -0.042 40.783 40.800 0.041 0.000 0.925 223 D HN 0.572 nan 8.370 nan 0.000 0.524 224 L N 1.921 123.152 121.223 0.014 0.000 2.461 224 L HA 0.164 4.504 4.340 -0.000 0.000 0.272 224 L C -1.360 175.516 176.870 0.009 0.000 1.197 224 L CA -1.394 53.449 54.840 0.004 0.000 0.836 224 L CB -0.521 41.532 42.059 -0.010 0.000 1.105 224 L HN -0.176 nan 8.230 nan 0.000 0.477 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.102 63.100 0.004 0.000 0.800 225 P CB 0.000 31.701 31.700 0.002 0.000 0.726