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 1ixn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELLLGVNID HIATLRNARG TAYPDPVQAA FIAEQAGADG ITVHLREDRR DATA SEQUENCE HITDRDVRIL RQTLDTRMNL EMAVTEEMLA IAVETKPHFC CLVPEKRQEV DATA SEQUENCE TTEGGLDVAG QRDKMRDACK RLADAGIQVS LFIDADEEQI KAAAEVGAPF DATA SEQUENCE IEIHTGCYAD AKTDAEQAQE LARIAKAATF AASLGLKVNA GHGLTYHNVK DATA SEQUENCE AIAAIPEMHE LNIGHAIIGR AVMTGLKDAV AEMKRLMLEA RG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 E N 3.674 123.843 120.200 -0.052 0.000 2.349 3 E HA 0.450 4.875 4.350 0.124 0.000 0.265 3 E C -0.652 175.893 176.600 -0.091 0.000 1.064 3 E CA -0.564 55.803 56.400 -0.056 0.000 0.886 3 E CB 0.965 30.640 29.700 -0.042 0.000 1.036 3 E HN 0.756 nan 8.360 nan 0.000 0.413 4 L N 4.420 125.598 121.223 -0.076 0.000 2.490 4 L HA 0.112 4.526 4.340 0.124 0.000 0.274 4 L C -0.426 176.387 176.870 -0.096 0.000 1.201 4 L CA 0.009 54.796 54.840 -0.088 0.000 0.869 4 L CB 0.230 42.256 42.059 -0.056 0.000 1.123 4 L HN 0.588 nan 8.230 nan 0.000 0.484 5 L N 5.318 126.467 121.223 -0.124 0.000 2.352 5 L HA 0.486 4.901 4.340 0.124 0.000 0.269 5 L C -0.406 176.428 176.870 -0.060 0.000 1.034 5 L CA -0.660 54.123 54.840 -0.096 0.000 0.806 5 L CB 1.779 43.763 42.059 -0.124 0.000 1.244 5 L HN 0.529 nan 8.230 nan 0.000 0.447 6 L N 0.989 122.185 121.223 -0.046 0.000 2.349 6 L HA 0.598 5.013 4.340 0.124 0.000 0.278 6 L C -0.281 176.568 176.870 -0.035 0.000 0.996 6 L CA -0.313 54.504 54.840 -0.039 0.000 0.825 6 L CB 1.644 43.682 42.059 -0.035 0.000 1.243 6 L HN 0.699 nan 8.230 nan 0.000 0.412 7 G N 4.587 113.365 108.800 -0.037 0.000 2.377 7 G HA2 0.475 4.510 3.960 0.124 0.000 0.316 7 G HA3 0.475 4.510 3.960 0.124 0.000 0.316 7 G C -0.733 174.151 174.900 -0.026 0.000 1.115 7 G CA -0.274 44.803 45.100 -0.038 0.000 0.952 7 G HN 0.373 nan 8.290 nan 0.000 0.441 8 V N 3.968 123.870 119.914 -0.020 0.000 2.385 8 V HA 0.169 4.364 4.120 0.124 0.000 0.269 8 V C 0.187 176.275 176.094 -0.011 0.000 1.043 8 V CA -1.132 61.161 62.300 -0.011 0.000 0.906 8 V CB 1.166 32.986 31.823 -0.004 0.000 0.995 8 V HN 0.731 nan 8.190 nan 0.000 0.467 9 N N 5.544 124.243 118.700 -0.001 0.000 2.408 9 N HA 0.226 5.040 4.740 0.124 0.000 0.257 9 N C 0.523 176.026 175.510 -0.012 0.000 1.064 9 N CA -0.406 52.639 53.050 -0.009 0.000 0.952 9 N CB 1.226 39.720 38.487 0.012 0.000 1.093 9 N HN 0.761 nan 8.380 nan 0.000 0.490 10 I N -0.234 120.311 120.570 -0.043 0.000 3.855 10 I HA 0.196 4.440 4.170 0.124 0.000 0.327 10 I C 0.294 176.335 176.117 -0.126 0.000 1.359 10 I CA -0.358 60.914 61.300 -0.046 0.000 1.142 10 I CB 0.117 38.100 38.000 -0.029 0.000 1.041 10 I HN 0.116 nan 8.210 nan 0.000 0.403 11 D N 2.073 122.320 120.400 -0.256 0.000 2.154 11 D HA -0.246 4.469 4.640 0.124 0.000 0.190 11 D C 1.850 177.794 176.300 -0.594 0.000 1.003 11 D CA 1.789 55.404 54.000 -0.642 0.000 0.849 11 D CB -0.420 39.727 40.800 -1.088 0.000 0.942 11 D HN 0.528 nan 8.370 nan 0.000 0.446 12 H N -0.192 118.782 119.070 -0.160 0.000 2.561 12 H HA -0.009 4.581 4.556 0.057 0.000 0.278 12 H C 2.000 177.321 175.328 -0.011 0.000 1.014 12 H CA 0.186 56.213 56.048 -0.034 0.000 1.211 12 H CB 0.293 30.090 29.762 0.059 0.000 1.365 12 H HN 0.197 nan 8.280 nan 0.000 0.594 13 I N 0.360 120.942 120.570 0.021 0.000 2.286 13 I HA -0.137 4.108 4.170 0.124 0.000 0.245 13 I C 2.573 178.703 176.117 0.021 0.000 1.104 13 I CA 0.870 62.189 61.300 0.032 0.000 1.397 13 I CB -0.992 37.019 38.000 0.020 0.000 1.072 13 I HN 0.108 nan 8.210 nan 0.000 0.417 14 A N 0.173 122.986 122.820 -0.013 0.000 2.015 14 A HA -0.139 4.256 4.320 0.124 0.000 0.219 14 A C 2.352 179.965 177.584 0.048 0.000 1.163 14 A CA 1.836 53.880 52.037 0.012 0.000 0.646 14 A CB -0.884 18.130 19.000 0.023 0.000 0.806 14 A HN 0.376 nan 8.150 nan 0.000 0.448 15 T N 0.204 114.799 114.554 0.068 0.000 2.684 15 T HA -0.162 4.262 4.350 0.124 0.000 0.267 15 T C 1.796 176.550 174.700 0.090 0.000 1.036 15 T CA 1.671 63.849 62.100 0.129 0.000 1.148 15 T CB -0.327 68.700 68.868 0.265 0.000 0.863 15 T HN 0.286 nan 8.240 nan 0.000 0.436 16 L N 1.191 122.461 121.223 0.078 0.000 2.046 16 L HA 0.046 4.461 4.340 0.124 0.000 0.208 16 L C 2.517 179.380 176.870 -0.011 0.000 1.077 16 L CA 1.681 56.548 54.840 0.046 0.000 0.747 16 L CB -0.669 41.423 42.059 0.055 0.000 0.896 16 L HN 0.118 nan 8.230 nan 0.000 0.432 17 R N -0.610 119.871 120.500 -0.032 0.000 2.070 17 R HA -0.180 4.234 4.340 0.124 0.000 0.232 17 R C 1.911 178.155 176.300 -0.094 0.000 1.138 17 R CA 1.866 57.901 56.100 -0.108 0.000 0.936 17 R CB -0.301 29.951 30.300 -0.081 0.000 0.839 17 R HN 0.368 nan 8.270 nan 0.000 0.429 18 N N 0.610 119.286 118.700 -0.040 0.000 2.430 18 N HA -0.116 4.698 4.740 0.124 0.000 0.186 18 N C 1.252 176.745 175.510 -0.028 0.000 1.032 18 N CA 1.189 54.221 53.050 -0.031 0.000 0.893 18 N CB -0.214 38.268 38.487 -0.009 0.000 0.957 18 N HN 0.366 nan 8.380 nan 0.000 0.442 19 A N -0.118 122.690 122.820 -0.019 0.000 2.172 19 A HA 0.001 4.396 4.320 0.124 0.000 0.216 19 A C 2.184 179.753 177.584 -0.025 0.000 1.154 19 A CA 1.242 53.273 52.037 -0.009 0.000 0.701 19 A CB -0.080 18.925 19.000 0.009 0.000 0.789 19 A HN 0.199 nan 8.150 nan 0.000 0.465 20 R N -2.980 117.488 120.500 -0.054 0.000 2.507 20 R HA 0.292 4.707 4.340 0.124 0.000 0.230 20 R C 1.121 177.382 176.300 -0.066 0.000 0.897 20 R CA 1.367 57.433 56.100 -0.058 0.000 1.006 20 R CB 0.213 30.467 30.300 -0.076 0.000 1.341 20 R HN 0.729 nan 8.270 nan 0.000 0.604 21 G N 0.275 109.025 108.800 -0.083 0.000 2.194 21 G HA2 -0.326 3.709 3.960 0.124 0.000 0.236 21 G HA3 -0.326 3.709 3.960 0.124 0.000 0.236 21 G C 0.377 175.222 174.900 -0.091 0.000 0.987 21 G CA 0.484 45.543 45.100 -0.068 0.000 0.635 21 G HN 0.641 nan 8.290 nan 0.000 0.520 22 T N -1.691 112.760 114.554 -0.171 0.000 2.652 22 T HA 0.602 5.027 4.350 0.124 0.000 0.319 22 T C 1.595 176.173 174.700 -0.205 0.000 1.029 22 T CA 0.723 62.684 62.100 -0.232 0.000 0.990 22 T CB 1.380 69.883 68.868 -0.608 0.000 1.098 22 T HN 1.405 nan 8.240 nan 0.000 0.520 23 A N -0.357 122.384 122.820 -0.131 0.000 2.303 23 A HA 0.395 4.790 4.320 0.124 0.000 0.217 23 A C 0.317 177.901 177.584 0.000 0.000 1.205 23 A CA -0.379 51.644 52.037 -0.024 0.000 0.875 23 A CB -0.466 18.574 19.000 0.067 0.000 0.910 23 A HN 0.858 nan 8.150 nan 0.000 0.501 24 Y N -1.296 119.017 120.300 0.022 0.000 2.509 24 Y HA 0.775 5.406 4.550 0.136 0.000 0.341 24 Y C -3.076 172.839 175.900 0.026 0.000 1.038 24 Y CA -3.976 54.139 58.100 0.024 0.000 1.089 24 Y CB 0.817 39.289 38.460 0.021 0.000 1.241 24 Y HN -0.106 nan 8.280 nan 0.000 0.468 25 P HA 0.041 nan 4.420 nan 0.000 0.275 25 P C -0.971 176.386 177.300 0.096 0.000 1.227 25 P CA -0.011 63.198 63.100 0.181 0.000 0.781 25 P CB 1.445 33.229 31.700 0.140 0.000 0.906 26 D N 3.525 123.992 120.400 0.111 0.000 2.280 26 D HA 0.162 4.877 4.640 0.124 0.000 0.243 26 D C -1.532 174.808 176.300 0.067 0.000 1.129 26 D CA -2.229 51.818 54.000 0.079 0.000 0.848 26 D CB 1.084 41.940 40.800 0.094 0.000 1.107 26 D HN 0.089 nan 8.370 nan 0.000 0.471 27 P HA -0.160 nan 4.420 nan 0.000 0.218 27 P C 1.545 178.864 177.300 0.031 0.000 1.146 27 P CA 0.555 63.669 63.100 0.025 0.000 0.813 27 P CB 0.419 32.120 31.700 0.003 0.000 0.778 28 V N -0.030 119.913 119.914 0.049 0.000 2.343 28 V HA -0.279 3.916 4.120 0.124 0.000 0.247 28 V C 2.687 178.879 176.094 0.164 0.000 1.051 28 V CA 2.105 64.444 62.300 0.064 0.000 1.036 28 V CB -1.228 30.654 31.823 0.099 0.000 0.654 28 V HN 0.242 nan 8.190 nan 0.000 0.451 29 Q N 0.206 120.116 119.800 0.185 0.000 2.083 29 Q HA -0.154 4.260 4.340 0.124 0.000 0.198 29 Q C 2.235 178.350 176.000 0.191 0.000 0.969 29 Q CA 1.743 57.688 55.803 0.236 0.000 0.838 29 Q CB -0.296 28.527 28.738 0.142 0.000 0.900 29 Q HN 0.580 nan 8.270 nan 0.000 0.436 30 A N 0.973 123.860 122.820 0.111 0.000 1.978 30 A HA -0.130 4.265 4.320 0.124 0.000 0.220 30 A C 2.288 179.908 177.584 0.060 0.000 1.170 30 A CA 1.690 53.773 52.037 0.077 0.000 0.636 30 A CB -0.920 18.109 19.000 0.049 0.000 0.810 30 A HN 0.588 nan 8.150 nan 0.000 0.448 31 A N -1.156 121.678 122.820 0.022 0.000 1.898 31 A HA 0.011 4.406 4.320 0.124 0.000 0.216 31 A C 1.986 179.542 177.584 -0.047 0.000 1.181 31 A CA 1.385 53.386 52.037 -0.059 0.000 0.620 31 A CB -0.726 18.174 19.000 -0.167 0.000 0.819 31 A HN 0.489 nan 8.150 nan 0.000 0.442 32 F N -0.105 119.851 119.950 0.011 0.000 2.102 32 F HA -0.134 4.466 4.527 0.123 0.000 0.298 32 F C 2.172 177.978 175.800 0.010 0.000 1.105 32 F CA 1.453 59.459 58.000 0.010 0.000 1.239 32 F CB -0.310 38.696 39.000 0.010 0.000 0.991 32 F HN 0.118 nan 8.300 nan 0.000 0.474 33 I N -0.178 120.517 120.570 0.207 0.000 2.142 33 I HA -0.343 3.902 4.170 0.124 0.000 0.240 33 I C 2.661 178.827 176.117 0.081 0.000 1.078 33 I CA 1.304 62.675 61.300 0.118 0.000 1.343 33 I CB -0.773 37.280 38.000 0.088 0.000 1.046 33 I HN 0.110 nan 8.210 nan 0.000 0.405 34 A N 0.379 123.237 122.820 0.063 0.000 1.883 34 A HA -0.247 4.148 4.320 0.124 0.000 0.217 34 A C 2.187 179.789 177.584 0.030 0.000 1.186 34 A CA 1.844 53.903 52.037 0.037 0.000 0.624 34 A CB -0.711 18.302 19.000 0.020 0.000 0.822 34 A HN 0.478 nan 8.150 nan 0.000 0.444 35 E N -0.616 119.600 120.200 0.027 0.000 2.333 35 E HA -0.176 4.249 4.350 0.124 0.000 0.198 35 E C 1.483 178.106 176.600 0.038 0.000 1.007 35 E CA 1.031 57.442 56.400 0.019 0.000 0.845 35 E CB -0.087 29.612 29.700 -0.001 0.000 0.766 35 E HN 0.739 nan 8.360 nan 0.000 0.507 36 Q N -1.068 118.767 119.800 0.058 0.000 2.219 36 Q HA 0.241 4.656 4.340 0.124 0.000 0.209 36 Q C 0.656 176.679 176.000 0.040 0.000 0.854 36 Q CA -0.048 55.788 55.803 0.054 0.000 0.960 36 Q CB 1.250 30.032 28.738 0.073 0.000 1.116 36 Q HN 0.100 nan 8.270 nan 0.000 0.500 37 A N -0.737 122.104 122.820 0.035 0.000 2.609 37 A HA 0.577 4.971 4.320 0.124 0.000 0.286 37 A C 1.018 178.616 177.584 0.024 0.000 1.138 37 A CA 0.353 52.408 52.037 0.030 0.000 0.960 37 A CB 0.507 19.529 19.000 0.036 0.000 1.208 37 A HN 0.294 nan 8.150 nan 0.000 0.541 38 G N -1.531 107.279 108.800 0.017 0.000 2.260 38 G HA2 0.234 4.269 3.960 0.124 0.000 0.179 38 G HA3 0.234 4.269 3.960 0.124 0.000 0.179 38 G C 0.422 175.322 174.900 0.000 0.000 1.002 38 G CA -0.067 45.038 45.100 0.008 0.000 0.677 38 G HN 1.538 nan 8.290 nan 0.000 0.486 39 A N 0.735 123.557 122.820 0.003 0.000 2.409 39 A HA 0.583 4.977 4.320 0.124 0.000 0.267 39 A C 0.807 178.385 177.584 -0.010 0.000 1.127 39 A CA 0.510 52.544 52.037 -0.006 0.000 0.795 39 A CB 0.307 19.305 19.000 -0.004 0.000 1.061 39 A HN 0.182 nan 8.150 nan 0.000 0.502 40 D N 1.675 122.066 120.400 -0.016 0.000 2.349 40 D HA 0.229 4.943 4.640 0.124 0.000 0.214 40 D C 0.696 176.988 176.300 -0.013 0.000 1.063 40 D CA 1.210 55.201 54.000 -0.015 0.000 0.847 40 D CB 0.720 41.509 40.800 -0.019 0.000 0.933 40 D HN 0.725 nan 8.370 nan 0.000 0.513 41 G N 0.413 109.204 108.800 -0.015 0.000 2.667 41 G HA2 0.413 4.448 3.960 0.124 0.000 0.294 41 G HA3 0.413 4.448 3.960 0.124 0.000 0.294 41 G C -1.478 173.412 174.900 -0.018 0.000 1.467 41 G CA -0.576 44.519 45.100 -0.009 0.000 0.852 41 G HN -0.110 nan 8.290 nan 0.000 0.521 42 I N 1.297 121.855 120.570 -0.019 0.000 2.377 42 I HA 0.493 4.738 4.170 0.124 0.000 0.293 42 I C 0.068 176.174 176.117 -0.017 0.000 0.987 42 I CA -0.459 60.825 61.300 -0.027 0.000 1.185 42 I CB 1.509 39.481 38.000 -0.047 0.000 1.341 42 I HN 0.331 nan 8.210 nan 0.000 0.455 43 T N 5.972 120.512 114.554 -0.022 0.000 2.823 43 T HA 0.657 5.081 4.350 0.124 0.000 0.279 43 T C -0.282 174.404 174.700 -0.024 0.000 0.998 43 T CA -0.564 61.523 62.100 -0.022 0.000 0.994 43 T CB 2.030 70.878 68.868 -0.033 0.000 0.960 43 T HN 0.475 nan 8.240 nan 0.000 0.448 44 V N 0.825 120.733 119.914 -0.010 0.000 2.808 44 V HA 0.542 4.737 4.120 0.124 0.000 0.308 44 V C -0.974 175.163 176.094 0.071 0.000 1.099 44 V CA -0.978 61.324 62.300 0.003 0.000 0.920 44 V CB 1.795 33.619 31.823 0.002 0.000 1.014 44 V HN 1.062 nan 8.190 nan 0.000 0.425 45 H N 5.187 124.241 119.070 -0.026 0.000 2.623 45 H HA 0.505 5.140 4.556 0.132 0.000 0.299 45 H C -0.721 174.662 175.328 0.093 0.000 1.052 45 H CA -0.929 55.132 56.048 0.021 0.000 1.231 45 H CB 1.378 31.151 29.762 0.019 0.000 1.389 45 H HN 0.822 nan 8.280 nan 0.000 0.469 46 L N 6.749 128.137 121.223 0.274 0.000 2.456 46 L HA 0.199 4.614 4.340 0.124 0.000 0.277 46 L C 0.045 176.957 176.870 0.069 0.000 1.124 46 L CA 0.159 55.074 54.840 0.124 0.000 0.880 46 L CB 0.004 42.112 42.059 0.082 0.000 1.192 46 L HN 0.722 nan 8.230 nan 0.000 0.463 47 R N 2.672 123.088 120.500 -0.140 0.000 2.457 47 R HA 0.116 4.531 4.340 0.124 0.000 0.284 47 R C 0.710 176.931 176.300 -0.133 0.000 1.024 47 R CA -0.766 55.185 56.100 -0.247 0.000 1.025 47 R CB 1.296 31.309 30.300 -0.477 0.000 1.063 47 R HN 0.564 nan 8.270 nan 0.000 0.493 48 E N 1.029 121.175 120.200 -0.089 0.000 2.118 48 E HA -0.230 4.195 4.350 0.124 0.000 0.195 48 E C 0.938 177.493 176.600 -0.076 0.000 0.992 48 E CA 1.546 57.911 56.400 -0.058 0.000 0.804 48 E CB -0.097 29.581 29.700 -0.036 0.000 0.741 48 E HN 0.626 nan 8.360 nan 0.000 0.458 49 D N 0.444 120.778 120.400 -0.109 0.000 2.328 49 D HA -0.085 4.629 4.640 0.124 0.000 0.226 49 D C -0.071 176.150 176.300 -0.133 0.000 1.066 49 D CA -0.085 53.850 54.000 -0.107 0.000 0.861 49 D CB 0.008 40.742 40.800 -0.110 0.000 0.912 49 D HN -0.156 nan 8.370 nan 0.000 0.521 50 R N 0.954 121.361 120.500 -0.155 0.000 3.358 50 R HA -0.240 4.175 4.340 0.124 0.000 0.248 50 R C 1.362 177.547 176.300 -0.192 0.000 0.981 50 R CA 0.936 56.942 56.100 -0.156 0.000 0.662 50 R CB -2.594 27.655 30.300 -0.084 0.000 1.037 50 R HN 0.662 nan 8.270 nan 0.000 0.460 51 R N -0.454 119.858 120.500 -0.313 0.000 2.120 51 R HA -0.185 4.230 4.340 0.124 0.000 0.234 51 R C 1.223 177.400 176.300 -0.206 0.000 1.123 51 R CA 2.102 58.039 56.100 -0.273 0.000 0.975 51 R CB -0.190 29.922 30.300 -0.313 0.000 0.866 51 R HN 0.683 nan 8.270 nan 0.000 0.446 52 H N -0.732 118.277 119.070 -0.102 0.000 2.654 52 H HA 0.375 4.988 4.556 0.094 0.000 0.170 52 H C 0.418 175.696 175.328 -0.082 0.000 1.045 52 H CA -0.800 55.189 56.048 -0.099 0.000 1.178 52 H CB -0.196 29.475 29.762 -0.151 0.000 1.162 52 H HN -0.128 nan 8.280 nan 0.000 0.399 53 I N 4.023 124.828 120.570 0.391 0.000 2.618 53 I HA 0.150 4.395 4.170 0.124 0.000 0.284 53 I C 0.734 176.887 176.117 0.060 0.000 1.146 53 I CA 0.488 61.879 61.300 0.153 0.000 1.425 53 I CB 0.537 38.621 38.000 0.140 0.000 1.383 53 I HN 0.731 nan 8.210 nan 0.000 0.562 54 T N 1.197 115.768 114.554 0.028 0.000 2.919 54 T HA 0.357 4.782 4.350 0.124 0.000 0.282 54 T C 0.685 175.389 174.700 0.008 0.000 1.020 54 T CA -0.682 61.421 62.100 0.006 0.000 0.994 54 T CB 1.528 70.396 68.868 -0.001 0.000 1.180 54 T HN 0.411 nan 8.240 nan 0.000 0.566 55 D N -0.557 119.844 120.400 0.002 0.000 2.178 55 D HA -0.036 4.679 4.640 0.124 0.000 0.202 55 D C 2.079 178.382 176.300 0.005 0.000 0.974 55 D CA 0.753 54.755 54.000 0.003 0.000 0.841 55 D CB -0.148 40.652 40.800 0.000 0.000 0.953 55 D HN 0.493 nan 8.370 nan 0.000 0.478 56 R N 0.853 121.356 120.500 0.005 0.000 2.070 56 R HA -0.152 4.263 4.340 0.124 0.000 0.233 56 R C 1.213 177.519 176.300 0.009 0.000 1.137 56 R CA 1.532 57.637 56.100 0.007 0.000 0.945 56 R CB -0.208 30.097 30.300 0.008 0.000 0.845 56 R HN 0.090 nan 8.270 nan 0.000 0.430 57 D N 0.233 120.638 120.400 0.010 0.000 2.127 57 D HA -0.178 4.536 4.640 0.124 0.000 0.190 57 D C 2.016 178.318 176.300 0.003 0.000 1.000 57 D CA 1.704 55.709 54.000 0.008 0.000 0.839 57 D CB -0.527 40.280 40.800 0.011 0.000 0.955 57 D HN 0.110 nan 8.370 nan 0.000 0.446 58 V N 0.887 120.804 119.914 0.006 0.000 2.324 58 V HA -0.259 3.936 4.120 0.124 0.000 0.250 58 V C 2.566 178.660 176.094 -0.000 0.000 1.060 58 V CA 1.994 64.296 62.300 0.004 0.000 1.042 58 V CB -0.523 31.305 31.823 0.010 0.000 0.650 58 V HN 0.179 nan 8.190 nan 0.000 0.450 59 R N -0.178 120.323 120.500 0.002 0.000 2.092 59 R HA -0.068 4.347 4.340 0.124 0.000 0.231 59 R C 2.182 178.483 176.300 0.002 0.000 1.119 59 R CA 1.591 57.692 56.100 0.002 0.000 0.970 59 R CB -0.192 30.111 30.300 0.005 0.000 0.864 59 R HN 0.490 nan 8.270 nan 0.000 0.440 60 I N 0.347 120.920 120.570 0.004 0.000 2.400 60 I HA -0.192 4.053 4.170 0.124 0.000 0.248 60 I C 1.762 177.873 176.117 -0.011 0.000 1.109 60 I CA 0.273 61.578 61.300 0.007 0.000 1.425 60 I CB -0.114 37.899 38.000 0.021 0.000 1.094 60 I HN 0.147 nan 8.210 nan 0.000 0.425 61 L N 0.791 121.999 121.223 -0.025 0.000 2.079 61 L HA -0.216 4.199 4.340 0.124 0.000 0.210 61 L C 2.547 179.381 176.870 -0.060 0.000 1.081 61 L CA 1.692 56.496 54.840 -0.060 0.000 0.752 61 L CB -1.116 40.912 42.059 -0.051 0.000 0.896 61 L HN 0.165 nan 8.230 nan 0.000 0.433 62 R N -0.419 120.062 120.500 -0.032 0.000 2.200 62 R HA -0.156 4.259 4.340 0.124 0.000 0.234 62 R C 2.054 178.339 176.300 -0.024 0.000 1.127 62 R CA 1.412 57.497 56.100 -0.024 0.000 0.989 62 R CB -0.104 30.189 30.300 -0.011 0.000 0.869 62 R HN 0.524 nan 8.270 nan 0.000 0.459 63 Q N -2.079 117.709 119.800 -0.021 0.000 2.378 63 Q HA 0.068 4.483 4.340 0.124 0.000 0.216 63 Q C 1.149 177.142 176.000 -0.012 0.000 0.892 63 Q CA 1.219 57.018 55.803 -0.007 0.000 0.931 63 Q CB 0.955 29.699 28.738 0.010 0.000 1.086 63 Q HN 0.488 nan 8.270 nan 0.000 0.528 64 T N -2.278 112.243 114.554 -0.055 0.000 3.014 64 T HA 0.246 4.671 4.350 0.124 0.000 0.250 64 T C 0.724 175.242 174.700 -0.304 0.000 1.060 64 T CA -0.307 61.724 62.100 -0.116 0.000 1.040 64 T CB 0.088 68.884 68.868 -0.120 0.000 0.971 64 T HN -0.015 nan 8.240 nan 0.000 0.497 65 L N 2.653 123.736 121.223 -0.234 0.000 2.499 65 L HA 0.182 4.597 4.340 0.124 0.000 0.273 65 L C 1.385 178.168 176.870 -0.146 0.000 1.195 65 L CA 0.141 54.842 54.840 -0.232 0.000 0.882 65 L CB 0.517 42.495 42.059 -0.136 0.000 1.133 65 L HN 0.196 nan 8.230 nan 0.000 0.483 66 D N 0.128 120.445 120.400 -0.138 0.000 2.333 66 D HA -0.087 4.628 4.640 0.124 0.000 0.208 66 D C 1.464 177.742 176.300 -0.036 0.000 0.984 66 D CA 1.074 55.048 54.000 -0.043 0.000 0.873 66 D CB 0.543 41.349 40.800 0.011 0.000 0.935 66 D HN 0.742 nan 8.370 nan 0.000 0.521 67 T N -2.452 112.069 114.554 -0.055 0.000 3.555 67 T HA 0.403 4.828 4.350 0.124 0.000 0.201 67 T C -0.056 174.605 174.700 -0.064 0.000 0.850 67 T CA -0.349 61.721 62.100 -0.050 0.000 1.646 67 T CB 0.285 69.128 68.868 -0.042 0.000 1.774 67 T HN 0.079 nan 8.240 nan 0.000 0.447 68 R N -0.352 120.114 120.500 -0.056 0.000 2.664 68 R HA 0.602 5.016 4.340 0.124 0.000 0.260 68 R C -1.249 175.061 176.300 0.017 0.000 1.062 68 R CA -0.676 55.401 56.100 -0.040 0.000 0.902 68 R CB 0.728 30.932 30.300 -0.161 0.000 1.258 68 R HN 0.586 nan 8.270 nan 0.000 0.465 69 M N 1.973 121.601 119.600 0.045 0.000 2.233 69 M HA 0.451 5.006 4.480 0.124 0.000 0.355 69 M C -0.914 175.459 176.300 0.121 0.000 1.191 69 M CA -0.399 54.934 55.300 0.054 0.000 1.101 69 M CB 1.275 33.890 32.600 0.025 0.000 1.592 69 M HN 0.771 nan 8.290 nan 0.000 0.461 70 N N 5.327 124.081 118.700 0.090 0.000 2.518 70 N HA 0.318 5.133 4.740 0.124 0.000 0.254 70 N C -1.993 173.535 175.510 0.031 0.000 0.979 70 N CA -0.407 52.700 53.050 0.095 0.000 0.930 70 N CB 1.020 39.519 38.487 0.020 0.000 1.152 70 N HN 0.832 nan 8.380 nan 0.000 0.505 71 L N 2.879 124.122 121.223 0.033 0.000 2.261 71 L HA 0.348 4.763 4.340 0.124 0.000 0.289 71 L C -0.127 176.725 176.870 -0.029 0.000 1.059 71 L CA -0.399 54.447 54.840 0.010 0.000 0.816 71 L CB 0.389 42.459 42.059 0.018 0.000 1.191 71 L HN 0.534 nan 8.230 nan 0.000 0.431 72 E N 6.985 127.145 120.200 -0.066 0.000 2.249 72 E HA 0.503 4.928 4.350 0.124 0.000 0.280 72 E C -0.531 175.950 176.600 -0.199 0.000 1.016 72 E CA -0.321 55.950 56.400 -0.215 0.000 0.830 72 E CB 1.703 31.173 29.700 -0.383 0.000 1.081 72 E HN 0.558 nan 8.360 nan 0.000 0.395 73 M N -0.650 118.820 119.600 -0.215 0.000 2.833 73 M HA 0.682 5.236 4.480 0.124 0.000 0.270 73 M C -1.508 174.757 176.300 -0.058 0.000 1.209 73 M CA -1.098 54.165 55.300 -0.061 0.000 0.826 73 M CB 1.473 34.077 32.600 0.007 0.000 1.657 73 M HN 0.376 nan 8.290 nan 0.000 0.492 74 A N 0.898 123.732 122.820 0.023 0.000 2.271 74 A HA 0.711 5.106 4.320 0.124 0.000 0.288 74 A C -0.210 177.381 177.584 0.013 0.000 1.094 74 A CA -0.759 51.290 52.037 0.020 0.000 0.828 74 A CB 0.784 19.811 19.000 0.045 0.000 1.091 74 A HN 0.740 nan 8.150 nan 0.000 0.493 75 V N 2.363 122.284 119.914 0.013 0.000 2.267 75 V HA 0.403 4.598 4.120 0.124 0.000 0.254 75 V C 0.558 176.659 176.094 0.012 0.000 1.144 75 V CA 0.414 62.721 62.300 0.012 0.000 0.992 75 V CB -0.883 30.948 31.823 0.013 0.000 1.199 75 V HN 1.052 nan 8.190 nan 0.000 0.493 76 T N -0.565 113.995 114.554 0.011 0.000 2.887 76 T HA 0.506 4.930 4.350 0.124 0.000 0.292 76 T C 0.648 175.352 174.700 0.006 0.000 1.087 76 T CA -0.500 61.605 62.100 0.009 0.000 1.009 76 T CB 2.418 71.291 68.868 0.009 0.000 1.203 76 T HN 0.269 nan 8.240 nan 0.000 0.518 77 E N 0.425 120.627 120.200 0.004 0.000 2.072 77 E HA -0.131 4.294 4.350 0.124 0.000 0.191 77 E C 1.824 178.425 176.600 0.003 0.000 0.985 77 E CA 1.902 58.303 56.400 0.003 0.000 0.801 77 E CB -0.266 29.435 29.700 0.002 0.000 0.750 77 E HN 0.792 nan 8.360 nan 0.000 0.452 78 E N -0.479 119.722 120.200 0.003 0.000 2.021 78 E HA -0.250 4.174 4.350 0.124 0.000 0.200 78 E C 1.952 178.555 176.600 0.004 0.000 1.015 78 E CA 1.901 58.303 56.400 0.002 0.000 0.824 78 E CB -0.129 29.571 29.700 0.001 0.000 0.762 78 E HN 0.255 nan 8.360 nan 0.000 0.454 79 M N 0.418 120.022 119.600 0.008 0.000 2.065 79 M HA -0.199 4.356 4.480 0.124 0.000 0.259 79 M C 2.644 178.949 176.300 0.007 0.000 1.069 79 M CA 1.356 56.663 55.300 0.011 0.000 1.110 79 M CB -1.185 31.426 32.600 0.018 0.000 1.328 79 M HN 0.249 nan 8.290 nan 0.000 0.405 80 L N -0.087 121.139 121.223 0.005 0.000 2.081 80 L HA -0.215 4.199 4.340 0.124 0.000 0.212 80 L C 2.762 179.632 176.870 0.000 0.000 1.080 80 L CA 1.306 56.148 54.840 0.003 0.000 0.754 80 L CB -0.936 41.124 42.059 0.002 0.000 0.893 80 L HN 0.319 nan 8.230 nan 0.000 0.433 81 A N -0.060 122.761 122.820 0.000 0.000 1.930 81 A HA -0.125 4.270 4.320 0.124 0.000 0.217 81 A C 2.212 179.796 177.584 -0.001 0.000 1.175 81 A CA 1.247 53.284 52.037 -0.001 0.000 0.627 81 A CB -0.508 18.492 19.000 -0.001 0.000 0.815 81 A HN 0.342 nan 8.150 nan 0.000 0.443 82 I N -0.348 120.223 120.570 0.001 0.000 2.252 82 I HA -0.254 3.990 4.170 0.124 0.000 0.245 82 I C 2.980 179.097 176.117 0.001 0.000 1.102 82 I CA 0.992 62.293 61.300 0.002 0.000 1.385 82 I CB -0.288 37.716 38.000 0.006 0.000 1.064 82 I HN 0.360 nan 8.210 nan 0.000 0.414 83 A N 0.400 123.220 122.820 0.001 0.000 1.877 83 A HA -0.160 4.235 4.320 0.124 0.000 0.216 83 A C 2.403 179.982 177.584 -0.009 0.000 1.186 83 A CA 1.739 53.775 52.037 -0.002 0.000 0.620 83 A CB -1.014 17.985 19.000 -0.001 0.000 0.822 83 A HN 0.232 nan 8.150 nan 0.000 0.443 84 V N 0.205 120.113 119.914 -0.009 0.000 2.392 84 V HA -0.249 3.945 4.120 0.124 0.000 0.249 84 V C 2.611 178.697 176.094 -0.013 0.000 1.059 84 V CA 2.491 64.783 62.300 -0.013 0.000 1.051 84 V CB -0.692 31.125 31.823 -0.011 0.000 0.658 84 V HN 0.757 nan 8.190 nan 0.000 0.455 85 E N 0.299 120.494 120.200 -0.009 0.000 2.107 85 E HA -0.139 4.286 4.350 0.124 0.000 0.191 85 E C 2.144 178.739 176.600 -0.009 0.000 0.982 85 E CA 1.817 58.212 56.400 -0.008 0.000 0.809 85 E CB -0.369 29.328 29.700 -0.005 0.000 0.756 85 E HN 0.567 nan 8.360 nan 0.000 0.459 86 T N 0.603 115.152 114.554 -0.008 0.000 2.896 86 T HA -0.009 4.416 4.350 0.124 0.000 0.263 86 T C 0.151 174.842 174.700 -0.013 0.000 1.050 86 T CA 0.853 62.949 62.100 -0.007 0.000 1.140 86 T CB -0.183 68.683 68.868 -0.003 0.000 0.877 86 T HN 0.182 nan 8.240 nan 0.000 0.457 87 K N 0.917 121.305 120.400 -0.020 0.000 3.393 87 K HA -0.117 4.278 4.320 0.124 0.000 0.272 87 K C -2.917 173.661 176.600 -0.036 0.000 1.004 87 K CA -0.265 56.002 56.287 -0.034 0.000 0.764 87 K CB -1.201 31.277 32.500 -0.037 0.000 1.373 87 K HN 0.360 nan 8.250 nan 0.000 0.458 88 P HA 0.018 nan 4.420 nan 0.000 0.274 88 P C 0.598 177.876 177.300 -0.035 0.000 1.231 88 P CA -0.216 62.883 63.100 -0.002 0.000 0.790 88 P CB 0.631 32.343 31.700 0.021 0.000 0.951 89 H N 1.285 120.281 119.070 -0.124 0.000 2.353 89 H HA 0.038 4.669 4.556 0.124 0.000 0.300 89 H C -0.054 175.012 175.328 -0.438 0.000 1.090 89 H CA 1.529 57.398 56.048 -0.299 0.000 1.327 89 H CB -0.089 29.463 29.762 -0.351 0.000 1.383 89 H HN 0.290 nan 8.280 nan 0.000 0.508 90 F N -1.424 118.559 119.950 0.056 0.000 2.579 90 F HA 0.449 5.050 4.527 0.124 0.000 0.324 90 F C -0.764 174.994 175.800 -0.070 0.000 1.058 90 F CA -0.999 56.966 58.000 -0.058 0.000 0.944 90 F CB 1.882 40.817 39.000 -0.108 0.000 1.245 90 F HN -0.022 nan 8.300 nan 0.000 0.477 91 C N 2.125 121.512 119.300 0.145 0.000 2.642 91 C HA 0.646 5.180 4.460 0.124 0.000 0.344 91 C C -1.126 173.875 174.990 0.018 0.000 1.110 91 C CA -0.983 58.065 59.018 0.050 0.000 1.298 91 C CB 0.189 27.945 27.740 0.026 0.000 1.827 91 C HN 0.959 nan 8.230 nan 0.000 0.467 92 C N 7.954 127.240 119.300 -0.022 0.000 2.319 92 C HA 0.666 5.201 4.460 0.124 0.000 0.323 92 C C -0.410 174.550 174.990 -0.049 0.000 1.277 92 C CA -0.580 58.420 59.018 -0.030 0.000 1.517 92 C CB -0.637 27.066 27.740 -0.062 0.000 2.206 92 C HN 0.877 nan 8.230 nan 0.000 0.486 93 L N 7.340 128.564 121.223 0.001 0.000 2.290 93 L HA 0.673 5.088 4.340 0.124 0.000 0.284 93 L C 0.258 177.138 176.870 0.017 0.000 1.078 93 L CA -0.167 54.670 54.840 -0.004 0.000 0.815 93 L CB 0.990 43.063 42.059 0.023 0.000 1.162 93 L HN 0.652 nan 8.230 nan 0.000 0.435 94 V N 1.486 121.370 119.914 -0.050 0.000 3.040 94 V HA 0.680 4.875 4.120 0.124 0.000 0.312 94 V C -2.755 173.337 176.094 -0.003 0.000 1.115 94 V CA -2.644 59.631 62.300 -0.041 0.000 0.998 94 V CB 1.928 33.565 31.823 -0.310 0.000 1.042 94 V HN 0.463 nan 8.190 nan 0.000 0.433 95 P HA 0.435 nan 4.420 nan 0.000 0.276 95 P C -0.815 176.504 177.300 0.032 0.000 1.230 95 P CA 0.155 63.281 63.100 0.043 0.000 0.776 95 P CB 0.447 32.184 31.700 0.061 0.000 0.888 96 E N 2.044 122.266 120.200 0.037 0.000 2.308 96 E HA 0.321 4.746 4.350 0.124 0.000 0.275 96 E C -1.000 175.617 176.600 0.028 0.000 0.890 96 E CA -0.786 55.641 56.400 0.046 0.000 0.754 96 E CB 2.500 32.241 29.700 0.070 0.000 1.207 96 E HN 0.256 nan 8.360 nan 0.000 0.426 97 K N 2.979 123.392 120.400 0.022 0.000 2.545 97 K HA 0.253 4.648 4.320 0.124 0.000 0.252 97 K C 0.802 177.400 176.600 -0.003 0.000 0.948 97 K CA -0.433 55.861 56.287 0.010 0.000 0.827 97 K CB 1.327 33.836 32.500 0.014 0.000 1.128 97 K HN 0.465 nan 8.250 nan 0.000 0.429 98 R N 1.869 122.362 120.500 -0.011 0.000 2.165 98 R HA -0.248 4.166 4.340 0.124 0.000 0.254 98 R C 0.937 177.218 176.300 -0.032 0.000 1.153 98 R CA 2.132 58.215 56.100 -0.028 0.000 0.971 98 R CB 0.145 30.430 30.300 -0.024 0.000 0.878 98 R HN 0.526 nan 8.270 nan 0.000 0.449 99 Q N 0.567 120.356 119.800 -0.018 0.000 2.280 99 Q HA 0.025 4.439 4.340 0.124 0.000 0.202 99 Q C -0.661 175.336 176.000 -0.006 0.000 0.903 99 Q CA 0.136 55.930 55.803 -0.015 0.000 0.948 99 Q CB 0.353 29.086 28.738 -0.008 0.000 1.058 99 Q HN 0.472 nan 8.270 nan 0.000 0.493 100 E N -1.801 118.398 120.200 -0.002 0.000 2.390 100 E HA 0.027 4.452 4.350 0.124 0.000 0.261 100 E C 0.347 176.958 176.600 0.019 0.000 1.076 100 E CA -0.179 56.230 56.400 0.015 0.000 0.905 100 E CB 1.114 30.830 29.700 0.027 0.000 0.984 100 E HN -0.093 nan 8.360 nan 0.000 0.427 101 V N 1.981 121.916 119.914 0.034 0.000 2.244 101 V HA -0.100 4.094 4.120 0.124 0.000 0.244 101 V C 1.323 177.459 176.094 0.070 0.000 1.042 101 V CA 2.126 64.451 62.300 0.042 0.000 1.006 101 V CB -0.323 31.522 31.823 0.037 0.000 0.641 101 V HN 0.952 nan 8.190 nan 0.000 0.446 102 T N -2.635 111.978 114.554 0.097 0.000 2.762 102 T HA 0.252 4.677 4.350 0.124 0.000 0.301 102 T C -0.595 174.190 174.700 0.141 0.000 1.299 102 T CA -0.320 61.870 62.100 0.149 0.000 1.005 102 T CB 1.676 70.685 68.868 0.235 0.000 1.377 102 T HN 0.211 nan 8.240 nan 0.000 0.504 103 T N 3.552 118.164 114.554 0.096 0.000 2.800 103 T HA 0.023 4.447 4.350 0.124 0.000 0.283 103 T C 1.335 176.104 174.700 0.116 0.000 0.999 103 T CA 0.107 62.204 62.100 -0.005 0.000 1.176 103 T CB 0.397 69.076 68.868 -0.314 0.000 0.973 103 T HN 0.508 nan 8.240 nan 0.000 0.519 104 E N 2.096 122.354 120.200 0.096 0.000 2.110 104 E HA 0.009 4.434 4.350 0.124 0.000 0.193 104 E C 1.273 177.921 176.600 0.079 0.000 0.988 104 E CA 1.022 57.485 56.400 0.106 0.000 0.804 104 E CB -0.286 29.448 29.700 0.055 0.000 0.745 104 E HN 1.031 nan 8.360 nan 0.000 0.458 105 G N -0.495 108.344 108.800 0.065 0.000 3.444 105 G HA2 0.294 4.329 3.960 0.124 0.000 0.685 105 G HA3 0.294 4.329 3.960 0.124 0.000 0.685 105 G C 0.108 174.949 174.900 -0.100 0.000 1.145 105 G CA -0.116 44.958 45.100 -0.044 0.000 0.973 105 G HN 0.637 nan 8.290 nan 0.000 0.525 106 G N 0.623 109.475 108.800 0.087 0.000 3.391 106 G HA2 0.188 4.223 3.960 0.124 0.000 0.683 106 G HA3 0.188 4.223 3.960 0.124 0.000 0.683 106 G C 0.022 174.943 174.900 0.035 0.000 1.071 106 G CA -0.179 44.890 45.100 -0.052 0.000 0.904 106 G HN 1.496 nan 8.290 nan 0.000 0.452 107 L N 1.978 123.238 121.223 0.062 0.000 2.426 107 L HA 0.258 4.672 4.340 0.124 0.000 0.271 107 L C 0.549 177.430 176.870 0.019 0.000 1.169 107 L CA -0.356 54.517 54.840 0.056 0.000 0.836 107 L CB 0.919 43.018 42.059 0.067 0.000 1.112 107 L HN 0.653 nan 8.230 nan 0.000 0.465 108 D N 3.045 123.456 120.400 0.018 0.000 2.483 108 D HA 0.118 4.833 4.640 0.124 0.000 0.220 108 D C 0.672 176.980 176.300 0.013 0.000 1.173 108 D CA -0.237 53.769 54.000 0.011 0.000 0.964 108 D CB 1.002 41.808 40.800 0.010 0.000 1.046 108 D HN 0.207 nan 8.370 nan 0.000 0.517 109 V N 3.491 123.412 119.914 0.012 0.000 2.379 109 V HA -0.062 4.133 4.120 0.124 0.000 0.243 109 V C 2.489 178.590 176.094 0.012 0.000 1.035 109 V CA 1.456 63.764 62.300 0.013 0.000 1.035 109 V CB -0.685 31.145 31.823 0.012 0.000 0.673 109 V HN 0.599 nan 8.190 nan 0.000 0.457 110 A N 0.644 123.471 122.820 0.013 0.000 2.070 110 A HA -0.040 4.355 4.320 0.124 0.000 0.220 110 A C 2.110 179.701 177.584 0.011 0.000 1.159 110 A CA 1.736 53.782 52.037 0.014 0.000 0.656 110 A CB -0.737 18.273 19.000 0.017 0.000 0.800 110 A HN 0.574 nan 8.150 nan 0.000 0.453 111 G N -1.714 107.092 108.800 0.010 0.000 3.088 111 G HA2 0.331 4.365 3.960 0.124 0.000 0.217 111 G HA3 0.331 4.365 3.960 0.124 0.000 0.217 111 G C 0.528 175.433 174.900 0.009 0.000 1.159 111 G CA 0.188 45.294 45.100 0.009 0.000 0.760 111 G HN 0.582 nan 8.290 nan 0.000 0.550 112 Q N -0.121 119.685 119.800 0.010 0.000 2.507 112 Q HA 0.196 4.611 4.340 0.124 0.000 0.317 112 Q C 1.074 177.079 176.000 0.010 0.000 0.798 112 Q CA -0.476 55.333 55.803 0.010 0.000 1.063 112 Q CB 0.465 29.209 28.738 0.011 0.000 1.410 112 Q HN 0.257 nan 8.270 nan 0.000 0.386 113 R N 0.538 121.043 120.500 0.009 0.000 2.117 113 R HA -0.165 4.249 4.340 0.124 0.000 0.243 113 R C 0.802 177.107 176.300 0.007 0.000 1.143 113 R CA 1.623 57.728 56.100 0.009 0.000 0.968 113 R CB -0.049 30.256 30.300 0.008 0.000 0.863 113 R HN 0.301 nan 8.270 nan 0.000 0.444 114 D N 0.665 121.069 120.400 0.007 0.000 2.097 114 D HA -0.140 4.575 4.640 0.124 0.000 0.197 114 D C 1.781 178.084 176.300 0.006 0.000 0.984 114 D CA 1.025 55.029 54.000 0.006 0.000 0.826 114 D CB -0.140 40.663 40.800 0.005 0.000 0.973 114 D HN 0.194 nan 8.370 nan 0.000 0.460 115 K N 0.233 120.638 120.400 0.007 0.000 2.002 115 K HA -0.113 4.282 4.320 0.124 0.000 0.209 115 K C 1.945 178.550 176.600 0.009 0.000 1.048 115 K CA 0.972 57.264 56.287 0.008 0.000 0.930 115 K CB 0.030 32.535 32.500 0.009 0.000 0.714 115 K HN -0.029 nan 8.250 nan 0.000 0.438 116 M N 0.559 120.165 119.600 0.011 0.000 2.296 116 M HA -0.101 4.453 4.480 0.124 0.000 0.265 116 M C 2.125 178.432 176.300 0.012 0.000 1.064 116 M CA 1.293 56.601 55.300 0.013 0.000 1.109 116 M CB -0.986 31.624 32.600 0.016 0.000 1.396 116 M HN 0.220 nan 8.290 nan 0.000 0.430 117 R N 0.631 121.136 120.500 0.009 0.000 2.073 117 R HA -0.134 4.280 4.340 0.124 0.000 0.229 117 R C 1.442 177.745 176.300 0.006 0.000 1.120 117 R CA 1.496 57.600 56.100 0.007 0.000 0.967 117 R CB 0.052 30.355 30.300 0.005 0.000 0.862 117 R HN 0.261 nan 8.270 nan 0.000 0.436 118 D N 0.343 120.746 120.400 0.005 0.000 2.183 118 D HA -0.077 4.637 4.640 0.124 0.000 0.203 118 D C 1.690 177.993 176.300 0.004 0.000 0.969 118 D CA 1.224 55.227 54.000 0.004 0.000 0.842 118 D CB -0.108 40.694 40.800 0.003 0.000 0.957 118 D HN 0.369 nan 8.370 nan 0.000 0.484 119 A N 0.764 123.588 122.820 0.007 0.000 1.845 119 A HA -0.186 4.208 4.320 0.124 0.000 0.215 119 A C 2.578 180.167 177.584 0.009 0.000 1.195 119 A CA 1.383 53.424 52.037 0.008 0.000 0.616 119 A CB -1.051 17.955 19.000 0.011 0.000 0.832 119 A HN 0.336 nan 8.150 nan 0.000 0.443 120 C N -0.492 118.816 119.300 0.012 0.000 2.398 120 C HA -0.134 4.401 4.460 0.124 0.000 0.276 120 C C 2.734 177.729 174.990 0.008 0.000 1.222 120 C CA 1.457 60.485 59.018 0.016 0.000 1.746 120 C CB -1.103 26.648 27.740 0.020 0.000 2.039 120 C HN 0.741 nan 8.230 nan 0.000 0.470 121 K N 0.818 121.221 120.400 0.005 0.000 2.009 121 K HA -0.239 4.156 4.320 0.124 0.000 0.210 121 K C 2.401 178.999 176.600 -0.003 0.000 1.049 121 K CA 1.737 58.024 56.287 0.000 0.000 0.929 121 K CB -0.383 32.116 32.500 -0.001 0.000 0.714 121 K HN 0.412 nan 8.250 nan 0.000 0.440 122 R N 0.581 121.080 120.500 -0.002 0.000 2.096 122 R HA -0.137 4.278 4.340 0.124 0.000 0.240 122 R C 2.425 178.720 176.300 -0.009 0.000 1.139 122 R CA 1.768 57.864 56.100 -0.005 0.000 0.952 122 R CB -0.291 30.007 30.300 -0.003 0.000 0.854 122 R HN 0.264 nan 8.270 nan 0.000 0.436 123 L N -0.214 121.005 121.223 -0.006 0.000 2.093 123 L HA -0.071 4.344 4.340 0.124 0.000 0.208 123 L C 2.616 179.473 176.870 -0.021 0.000 1.085 123 L CA 1.101 55.934 54.840 -0.012 0.000 0.755 123 L CB -0.421 41.636 42.059 -0.003 0.000 0.904 123 L HN 0.318 nan 8.230 nan 0.000 0.435 124 A N -0.515 122.296 122.820 -0.015 0.000 2.014 124 A HA -0.171 4.224 4.320 0.124 0.000 0.218 124 A C 1.841 179.408 177.584 -0.028 0.000 1.163 124 A CA 1.429 53.453 52.037 -0.021 0.000 0.652 124 A CB -0.318 18.677 19.000 -0.008 0.000 0.808 124 A HN 0.317 nan 8.150 nan 0.000 0.449 125 D N 0.199 120.586 120.400 -0.022 0.000 2.224 125 D HA 0.014 4.728 4.640 0.124 0.000 0.205 125 D C 1.852 178.134 176.300 -0.029 0.000 0.965 125 D CA 1.287 55.274 54.000 -0.022 0.000 0.852 125 D CB -0.176 40.615 40.800 -0.016 0.000 0.947 125 D HN 0.438 nan 8.370 nan 0.000 0.494 126 A N -0.180 122.621 122.820 -0.032 0.000 2.251 126 A HA 0.406 4.801 4.320 0.124 0.000 0.209 126 A C 1.620 179.170 177.584 -0.057 0.000 1.187 126 A CA 0.888 52.903 52.037 -0.038 0.000 0.823 126 A CB -0.179 18.801 19.000 -0.033 0.000 0.846 126 A HN 0.212 nan 8.150 nan 0.000 0.486 127 G N -0.629 108.131 108.800 -0.066 0.000 2.149 127 G HA2 -0.205 3.830 3.960 0.124 0.000 0.235 127 G HA3 -0.205 3.830 3.960 0.124 0.000 0.235 127 G C -0.069 174.740 174.900 -0.151 0.000 1.018 127 G CA 0.256 45.296 45.100 -0.100 0.000 0.728 127 G HN 0.488 nan 8.290 nan 0.000 0.508 128 I N 0.707 121.205 120.570 -0.119 0.000 2.321 128 I HA 0.247 4.491 4.170 0.124 0.000 0.291 128 I C 0.693 176.746 176.117 -0.106 0.000 0.998 128 I CA -0.595 60.622 61.300 -0.138 0.000 1.227 128 I CB 1.381 39.337 38.000 -0.072 0.000 1.368 128 I HN 0.093 nan 8.210 nan 0.000 0.466 129 Q N 5.078 124.775 119.800 -0.172 0.000 2.281 129 Q HA 0.254 4.669 4.340 0.124 0.000 0.267 129 Q C -0.695 175.370 176.000 0.110 0.000 1.053 129 Q CA -0.277 55.519 55.803 -0.011 0.000 0.905 129 Q CB 1.405 30.119 28.738 -0.039 0.000 1.195 129 Q HN 0.445 nan 8.270 nan 0.000 0.398 130 V N 2.373 122.361 119.914 0.122 0.000 2.509 130 V HA 0.238 4.433 4.120 0.124 0.000 0.284 130 V C 0.104 176.286 176.094 0.147 0.000 1.047 130 V CA -0.291 62.073 62.300 0.107 0.000 0.952 130 V CB 1.617 33.483 31.823 0.072 0.000 0.988 130 V HN 0.664 nan 8.190 nan 0.000 0.469 131 S N 5.370 121.121 115.700 0.086 0.000 2.519 131 S HA 0.647 5.192 4.470 0.124 0.000 0.309 131 S C -0.840 173.816 174.600 0.093 0.000 1.100 131 S CA -0.680 57.582 58.200 0.103 0.000 1.059 131 S CB 0.631 63.825 63.200 -0.009 0.000 1.008 131 S HN 0.575 nan 8.310 nan 0.000 0.478 132 L N 5.278 126.562 121.223 0.102 0.000 2.255 132 L HA 0.455 4.869 4.340 0.124 0.000 0.289 132 L C -0.345 176.587 176.870 0.104 0.000 1.046 132 L CA -0.657 54.236 54.840 0.088 0.000 0.816 132 L CB 0.651 42.742 42.059 0.054 0.000 1.197 132 L HN 0.687 nan 8.230 nan 0.000 0.427 133 F N 6.568 126.514 119.950 -0.007 0.000 2.466 133 F HA 0.420 5.025 4.527 0.130 0.000 0.363 133 F C 0.274 176.082 175.800 0.012 0.000 1.109 133 F CA -0.327 57.672 58.000 -0.002 0.000 1.161 133 F CB 0.258 39.237 39.000 -0.034 0.000 1.117 133 F HN 0.328 nan 8.300 nan 0.000 0.539 134 I N 1.883 122.160 120.570 -0.488 0.000 3.264 134 I HA 0.540 4.785 4.170 0.124 0.000 0.315 134 I C -1.018 174.876 176.117 -0.371 0.000 1.154 134 I CA -1.228 59.875 61.300 -0.329 0.000 0.962 134 I CB 1.775 39.696 38.000 -0.132 0.000 1.265 134 I HN 0.214 nan 8.210 nan 0.000 0.463 135 D N 1.433 121.720 120.400 -0.189 0.000 2.383 135 D HA 0.331 5.046 4.640 0.124 0.000 0.248 135 D C 0.038 176.312 176.300 -0.043 0.000 1.170 135 D CA -0.192 53.752 54.000 -0.093 0.000 0.977 135 D CB 1.770 42.537 40.800 -0.056 0.000 1.120 135 D HN 0.723 nan 8.370 nan 0.000 0.481 136 A N 1.356 124.178 122.820 0.003 0.000 3.051 136 A HA 0.073 4.467 4.320 0.124 0.000 0.257 136 A C -0.117 177.481 177.584 0.023 0.000 1.785 136 A CA 0.013 52.059 52.037 0.015 0.000 1.420 136 A CB -0.498 18.516 19.000 0.024 0.000 1.063 136 A HN 0.293 nan 8.150 nan 0.000 0.630 137 D N 0.903 121.318 120.400 0.024 0.000 2.481 137 D HA 0.141 4.856 4.640 0.124 0.000 0.246 137 D C 1.045 177.388 176.300 0.071 0.000 1.109 137 D CA -0.464 53.553 54.000 0.028 0.000 0.845 137 D CB 1.135 41.941 40.800 0.011 0.000 1.160 137 D HN 0.410 nan 8.370 nan 0.000 0.534 138 E N 2.989 123.231 120.200 0.069 0.000 2.333 138 E HA -0.211 4.214 4.350 0.124 0.000 0.198 138 E C 1.068 177.791 176.600 0.204 0.000 1.007 138 E CA 0.683 57.189 56.400 0.177 0.000 0.845 138 E CB 0.129 29.701 29.700 -0.213 0.000 0.766 138 E HN 0.750 nan 8.360 nan 0.000 0.507 139 E N 0.647 120.898 120.200 0.084 0.000 2.046 139 E HA -0.153 4.271 4.350 0.124 0.000 0.190 139 E C 2.038 178.682 176.600 0.074 0.000 0.982 139 E CA 0.596 57.040 56.400 0.072 0.000 0.800 139 E CB 0.212 29.930 29.700 0.030 0.000 0.756 139 E HN 0.093 nan 8.360 nan 0.000 0.449 140 Q N 0.393 120.225 119.800 0.054 0.000 2.119 140 Q HA -0.126 4.289 4.340 0.124 0.000 0.201 140 Q C 2.335 178.357 176.000 0.036 0.000 0.972 140 Q CA 0.999 56.821 55.803 0.031 0.000 0.847 140 Q CB -0.189 28.553 28.738 0.006 0.000 0.903 140 Q HN 0.454 nan 8.270 nan 0.000 0.433 141 I N 0.661 121.273 120.570 0.070 0.000 2.142 141 I HA -0.279 3.966 4.170 0.124 0.000 0.240 141 I C 2.411 178.527 176.117 -0.001 0.000 1.078 141 I CA 1.134 62.456 61.300 0.038 0.000 1.343 141 I CB -0.254 37.805 38.000 0.098 0.000 1.046 141 I HN 0.093 nan 8.210 nan 0.000 0.405 142 K N 1.560 122.022 120.400 0.104 0.000 2.063 142 K HA -0.162 4.233 4.320 0.124 0.000 0.208 142 K C 2.029 178.640 176.600 0.018 0.000 1.048 142 K CA 1.786 58.110 56.287 0.061 0.000 0.928 142 K CB -0.433 32.182 32.500 0.191 0.000 0.713 142 K HN 0.311 nan 8.250 nan 0.000 0.442 143 A N 0.492 123.332 122.820 0.032 0.000 1.877 143 A HA -0.071 4.324 4.320 0.124 0.000 0.216 143 A C 2.396 179.980 177.584 0.001 0.000 1.186 143 A CA 2.130 54.177 52.037 0.017 0.000 0.620 143 A CB -1.210 17.802 19.000 0.020 0.000 0.822 143 A HN 0.425 nan 8.150 nan 0.000 0.443 144 A N -0.099 122.717 122.820 -0.006 0.000 1.892 144 A HA 0.054 4.449 4.320 0.124 0.000 0.218 144 A C 2.525 180.094 177.584 -0.026 0.000 1.188 144 A CA 2.517 54.547 52.037 -0.012 0.000 0.631 144 A CB -1.100 17.890 19.000 -0.018 0.000 0.822 144 A HN 1.122 nan 8.150 nan 0.000 0.447 145 A N -0.597 122.191 122.820 -0.053 0.000 1.873 145 A HA -0.163 4.232 4.320 0.124 0.000 0.215 145 A C 1.943 179.502 177.584 -0.042 0.000 1.186 145 A CA 1.692 53.687 52.037 -0.069 0.000 0.616 145 A CB -0.578 18.351 19.000 -0.118 0.000 0.823 145 A HN 0.621 nan 8.150 nan 0.000 0.442 146 E N -0.278 119.906 120.200 -0.028 0.000 2.118 146 E HA -0.154 4.271 4.350 0.124 0.000 0.195 146 E C 1.939 178.534 176.600 -0.009 0.000 0.992 146 E CA 1.636 58.028 56.400 -0.014 0.000 0.804 146 E CB -0.297 29.401 29.700 -0.003 0.000 0.741 146 E HN 0.630 nan 8.360 nan 0.000 0.458 147 V N -3.141 116.770 119.914 -0.005 0.000 3.141 147 V HA 0.168 4.363 4.120 0.124 0.000 0.265 147 V C 1.450 177.545 176.094 0.001 0.000 1.126 147 V CA 1.069 63.369 62.300 0.001 0.000 1.141 147 V CB -0.284 31.542 31.823 0.006 0.000 0.743 147 V HN 0.352 nan 8.190 nan 0.000 0.492 148 G N -0.629 108.169 108.800 -0.004 0.000 2.184 148 G HA2 0.010 4.045 3.960 0.124 0.000 0.206 148 G HA3 0.010 4.045 3.960 0.124 0.000 0.206 148 G C 0.296 175.202 174.900 0.010 0.000 0.995 148 G CA 0.012 45.111 45.100 -0.001 0.000 0.651 148 G HN 1.542 nan 8.290 nan 0.000 0.511 149 A N 1.081 123.912 122.820 0.017 0.000 2.450 149 A HA 0.682 5.076 4.320 0.124 0.000 0.255 149 A C -0.090 177.521 177.584 0.044 0.000 1.096 149 A CA -0.334 51.731 52.037 0.047 0.000 0.778 149 A CB 0.664 19.697 19.000 0.056 0.000 1.031 149 A HN 0.149 nan 8.150 nan 0.000 0.494 150 P HA 0.103 nan 4.420 nan 0.000 0.235 150 P C -0.293 176.984 177.300 -0.038 0.000 1.177 150 P CA 0.798 63.929 63.100 0.052 0.000 0.785 150 P CB 0.160 31.958 31.700 0.163 0.000 0.885 151 F N 0.548 120.485 119.950 -0.021 0.000 2.603 151 F HA 0.527 5.130 4.527 0.126 0.000 0.317 151 F C 0.451 176.226 175.800 -0.041 0.000 1.066 151 F CA -1.212 56.760 58.000 -0.048 0.000 0.941 151 F CB 1.835 40.803 39.000 -0.054 0.000 1.291 151 F HN -0.289 nan 8.300 nan 0.000 0.472 152 I N -1.069 119.599 120.570 0.163 0.000 2.994 152 I HA 0.683 4.928 4.170 0.124 0.000 0.306 152 I C -1.626 174.540 176.117 0.083 0.000 1.195 152 I CA -0.809 60.537 61.300 0.077 0.000 1.001 152 I CB 2.568 40.566 38.000 -0.003 0.000 1.244 152 I HN 0.650 nan 8.210 nan 0.000 0.437 153 E N 4.740 124.966 120.200 0.043 0.000 2.255 153 E HA 0.487 4.912 4.350 0.124 0.000 0.256 153 E C -1.408 175.124 176.600 -0.114 0.000 0.887 153 E CA -0.695 55.734 56.400 0.048 0.000 0.782 153 E CB 1.590 31.406 29.700 0.193 0.000 1.214 153 E HN 0.696 nan 8.360 nan 0.000 0.417 154 I N 4.279 124.796 120.570 -0.090 0.000 2.618 154 I HA -0.037 4.207 4.170 0.124 0.000 0.284 154 I C 0.792 176.816 176.117 -0.156 0.000 1.146 154 I CA -0.030 61.185 61.300 -0.142 0.000 1.425 154 I CB 0.339 38.297 38.000 -0.069 0.000 1.383 154 I HN 0.551 nan 8.210 nan 0.000 0.562 155 H N 6.820 125.660 119.070 -0.384 0.000 3.017 155 H HA 0.031 4.661 4.556 0.122 0.000 0.276 155 H C 0.661 176.025 175.328 0.061 0.000 1.062 155 H CA 0.104 56.039 56.048 -0.188 0.000 1.486 155 H CB 0.934 30.515 29.762 -0.302 0.000 1.507 155 H HN 0.760 nan 8.280 nan 0.000 0.508 156 T N 0.973 115.379 114.554 -0.247 0.000 3.188 156 T HA 0.104 4.528 4.350 0.124 0.000 0.250 156 T C 1.956 176.538 174.700 -0.196 0.000 1.077 156 T CA 0.075 62.083 62.100 -0.153 0.000 0.967 156 T CB 0.028 68.865 68.868 -0.050 0.000 1.006 156 T HN 0.590 nan 8.240 nan 0.000 0.552 157 G N 0.876 109.230 108.800 -0.743 0.000 2.418 157 G HA2 -0.194 3.841 3.960 0.124 0.000 0.217 157 G HA3 -0.194 3.841 3.960 0.124 0.000 0.217 157 G C 1.647 176.570 174.900 0.039 0.000 1.158 157 G CA 0.972 45.880 45.100 -0.321 0.000 0.771 157 G HN 0.642 nan 8.290 nan 0.000 0.545 158 C N -0.659 118.744 119.300 0.172 0.000 2.440 158 C HA 0.019 4.554 4.460 0.124 0.000 0.278 158 C C 2.408 177.467 174.990 0.116 0.000 1.295 158 C CA 0.602 59.719 59.018 0.165 0.000 1.738 158 C CB -1.192 26.661 27.740 0.188 0.000 1.987 158 C HN 0.588 nan 8.230 nan 0.000 0.492 159 Y N 2.658 122.959 120.300 0.001 0.000 2.145 159 Y HA -0.120 4.504 4.550 0.123 0.000 0.286 159 Y C 2.449 178.340 175.900 -0.014 0.000 1.145 159 Y CA 1.677 59.773 58.100 -0.007 0.000 1.148 159 Y CB -0.610 37.840 38.460 -0.016 0.000 0.981 159 Y HN 0.188 nan 8.280 nan 0.000 0.507 160 A N 0.211 123.025 122.820 -0.012 0.000 1.902 160 A HA -0.164 4.231 4.320 0.124 0.000 0.217 160 A C 1.556 179.057 177.584 -0.139 0.000 1.181 160 A CA 1.880 53.841 52.037 -0.127 0.000 0.623 160 A CB -0.697 18.296 19.000 -0.013 0.000 0.818 160 A HN 0.591 nan 8.150 nan 0.000 0.443 161 D N 0.321 120.678 120.400 -0.072 0.000 2.319 161 D HA 0.327 5.042 4.640 0.124 0.000 0.230 161 D C 0.714 176.980 176.300 -0.055 0.000 1.094 161 D CA 0.638 54.607 54.000 -0.051 0.000 0.856 161 D CB -0.376 40.419 40.800 -0.009 0.000 0.915 161 D HN 0.440 nan 8.370 nan 0.000 0.517 162 A N 0.893 123.656 122.820 -0.095 0.000 2.565 162 A HA -0.068 4.327 4.320 0.124 0.000 0.237 162 A C 1.263 178.805 177.584 -0.069 0.000 1.053 162 A CA 0.337 52.326 52.037 -0.080 0.000 0.755 162 A CB 0.441 19.364 19.000 -0.129 0.000 0.980 162 A HN 0.037 nan 8.150 nan 0.000 0.506 163 K N 0.128 120.503 120.400 -0.042 0.000 2.352 163 K HA 0.069 4.464 4.320 0.124 0.000 0.194 163 K C 0.286 176.866 176.600 -0.035 0.000 1.038 163 K CA 1.174 57.440 56.287 -0.035 0.000 1.023 163 K CB 0.272 32.760 32.500 -0.021 0.000 0.840 163 K HN 0.916 nan 8.250 nan 0.000 0.519 164 T N -2.292 112.241 114.554 -0.034 0.000 2.906 164 T HA 0.220 4.645 4.350 0.124 0.000 0.295 164 T C 0.167 174.847 174.700 -0.033 0.000 1.075 164 T CA -0.900 61.183 62.100 -0.028 0.000 1.005 164 T CB 1.835 70.693 68.868 -0.016 0.000 1.136 164 T HN -0.241 nan 8.240 nan 0.000 0.498 165 D N 0.899 121.283 120.400 -0.026 0.000 2.149 165 D HA -0.066 4.648 4.640 0.124 0.000 0.198 165 D C 2.225 178.519 176.300 -0.010 0.000 0.990 165 D CA 1.682 55.669 54.000 -0.022 0.000 0.839 165 D CB -0.473 40.320 40.800 -0.013 0.000 0.948 165 D HN 0.744 nan 8.370 nan 0.000 0.460 166 A N 0.861 123.678 122.820 -0.005 0.000 1.898 166 A HA -0.115 4.280 4.320 0.124 0.000 0.216 166 A C 2.340 179.928 177.584 0.008 0.000 1.181 166 A CA 2.349 54.388 52.037 0.004 0.000 0.620 166 A CB -0.924 18.078 19.000 0.003 0.000 0.819 166 A HN 0.293 nan 8.150 nan 0.000 0.442 167 E N -0.391 119.809 120.200 0.000 0.000 2.110 167 E HA -0.266 4.159 4.350 0.124 0.000 0.193 167 E C 2.027 178.634 176.600 0.011 0.000 0.988 167 E CA 1.626 58.029 56.400 0.006 0.000 0.804 167 E CB -0.782 28.916 29.700 -0.003 0.000 0.745 167 E HN 0.828 nan 8.360 nan 0.000 0.458 168 Q N -0.719 119.071 119.800 -0.017 0.000 2.050 168 Q HA -0.046 4.369 4.340 0.124 0.000 0.202 168 Q C 2.549 178.593 176.000 0.072 0.000 0.980 168 Q CA 1.527 57.308 55.803 -0.036 0.000 0.840 168 Q CB -0.322 28.335 28.738 -0.134 0.000 0.898 168 Q HN 0.559 nan 8.270 nan 0.000 0.424 169 A N 0.694 123.548 122.820 0.056 0.000 1.908 169 A HA -0.300 4.095 4.320 0.124 0.000 0.218 169 A C 1.975 179.607 177.584 0.079 0.000 1.181 169 A CA 1.869 53.952 52.037 0.076 0.000 0.627 169 A CB -0.809 18.218 19.000 0.045 0.000 0.818 169 A HN 0.596 nan 8.150 nan 0.000 0.445 170 Q N -0.926 118.910 119.800 0.060 0.000 2.084 170 Q HA -0.204 4.210 4.340 0.124 0.000 0.202 170 Q C 1.900 177.944 176.000 0.072 0.000 0.978 170 Q CA 1.643 57.477 55.803 0.052 0.000 0.844 170 Q CB -0.080 28.681 28.738 0.038 0.000 0.898 170 Q HN 0.646 nan 8.270 nan 0.000 0.426 171 E N 0.412 120.676 120.200 0.106 0.000 2.150 171 E HA -0.160 4.265 4.350 0.124 0.000 0.193 171 E C 1.988 178.677 176.600 0.147 0.000 0.985 171 E CA 0.417 56.900 56.400 0.139 0.000 0.814 171 E CB -0.233 29.582 29.700 0.192 0.000 0.752 171 E HN 0.371 nan 8.360 nan 0.000 0.466 172 L N 0.941 122.284 121.223 0.201 0.000 1.994 172 L HA -0.104 4.311 4.340 0.124 0.000 0.208 172 L C 2.197 179.084 176.870 0.029 0.000 1.071 172 L CA 1.954 56.855 54.840 0.103 0.000 0.745 172 L CB -0.956 41.215 42.059 0.187 0.000 0.892 172 L HN 0.017 nan 8.230 nan 0.000 0.431 173 A N 0.087 122.935 122.820 0.047 0.000 1.978 173 A HA -0.266 4.128 4.320 0.124 0.000 0.220 173 A C 2.438 180.033 177.584 0.017 0.000 1.170 173 A CA 1.789 53.842 52.037 0.026 0.000 0.636 173 A CB -0.619 18.398 19.000 0.028 0.000 0.810 173 A HN 0.554 nan 8.150 nan 0.000 0.448 174 R N -0.244 120.272 120.500 0.027 0.000 2.066 174 R HA -0.018 4.397 4.340 0.124 0.000 0.232 174 R C 1.914 178.222 176.300 0.013 0.000 1.131 174 R CA 1.612 57.725 56.100 0.022 0.000 0.955 174 R CB -0.363 29.959 30.300 0.035 0.000 0.851 174 R HN 0.523 nan 8.270 nan 0.000 0.432 175 I N 0.909 121.478 120.570 -0.000 0.000 2.226 175 I HA -0.231 4.013 4.170 0.124 0.000 0.245 175 I C 2.576 178.679 176.117 -0.025 0.000 1.100 175 I CA 1.200 62.483 61.300 -0.027 0.000 1.374 175 I CB -0.438 37.509 38.000 -0.089 0.000 1.057 175 I HN 0.326 nan 8.210 nan 0.000 0.413 176 A N 1.055 123.859 122.820 -0.025 0.000 1.858 176 A HA -0.233 4.162 4.320 0.124 0.000 0.216 176 A C 2.337 179.926 177.584 0.008 0.000 1.190 176 A CA 1.747 53.775 52.037 -0.015 0.000 0.617 176 A CB -0.493 18.498 19.000 -0.014 0.000 0.827 176 A HN 0.292 nan 8.150 nan 0.000 0.443 177 K N -0.437 119.973 120.400 0.016 0.000 2.097 177 K HA -0.030 4.364 4.320 0.124 0.000 0.206 177 K C 2.256 178.897 176.600 0.067 0.000 1.049 177 K CA 1.051 57.356 56.287 0.030 0.000 0.933 177 K CB -0.301 32.206 32.500 0.011 0.000 0.717 177 K HN 0.448 nan 8.250 nan 0.000 0.442 178 A N 1.328 124.185 122.820 0.061 0.000 1.933 178 A HA -0.107 4.288 4.320 0.124 0.000 0.218 178 A C 2.318 179.968 177.584 0.110 0.000 1.175 178 A CA 1.787 53.891 52.037 0.111 0.000 0.628 178 A CB -0.589 18.451 19.000 0.068 0.000 0.814 178 A HN 0.334 nan 8.150 nan 0.000 0.444 179 A N -1.057 121.791 122.820 0.047 0.000 1.930 179 A HA -0.047 4.347 4.320 0.124 0.000 0.217 179 A C 2.281 179.877 177.584 0.020 0.000 1.175 179 A CA 2.162 54.208 52.037 0.015 0.000 0.627 179 A CB -1.121 17.875 19.000 -0.006 0.000 0.815 179 A HN 0.414 nan 8.150 nan 0.000 0.443 180 T N -0.676 113.907 114.554 0.048 0.000 2.777 180 T HA -0.097 4.328 4.350 0.124 0.000 0.266 180 T C 1.609 176.364 174.700 0.092 0.000 1.040 180 T CA 1.460 63.591 62.100 0.051 0.000 1.141 180 T CB -0.364 68.539 68.868 0.057 0.000 0.868 180 T HN 0.466 nan 8.240 nan 0.000 0.444 181 F N 2.614 122.549 119.950 -0.025 0.000 2.075 181 F HA 0.019 4.620 4.527 0.124 0.000 0.297 181 F C 2.467 178.249 175.800 -0.030 0.000 1.113 181 F CA 0.819 58.804 58.000 -0.024 0.000 1.218 181 F CB -1.073 37.914 39.000 -0.022 0.000 0.984 181 F HN 0.146 nan 8.300 nan 0.000 0.472 182 A N 0.666 123.361 122.820 -0.209 0.000 1.892 182 A HA -0.143 4.252 4.320 0.124 0.000 0.218 182 A C 2.476 179.905 177.584 -0.257 0.000 1.188 182 A CA 2.383 54.235 52.037 -0.308 0.000 0.631 182 A CB -1.686 17.227 19.000 -0.144 0.000 0.822 182 A HN 0.560 nan 8.150 nan 0.000 0.447 183 A N 0.226 122.954 122.820 -0.153 0.000 1.933 183 A HA -0.096 4.298 4.320 0.124 0.000 0.218 183 A C 2.442 179.948 177.584 -0.131 0.000 1.175 183 A CA 2.315 54.276 52.037 -0.126 0.000 0.628 183 A CB -0.994 17.963 19.000 -0.072 0.000 0.814 183 A HN 1.121 nan 8.150 nan 0.000 0.444 184 S N -0.879 114.742 115.700 -0.131 0.000 2.474 184 S HA -0.015 4.530 4.470 0.124 0.000 0.235 184 S C 1.225 175.732 174.600 -0.155 0.000 0.997 184 S CA 1.223 59.362 58.200 -0.102 0.000 0.949 184 S CB -0.322 62.864 63.200 -0.024 0.000 0.766 184 S HN 0.224 nan 8.310 nan 0.000 0.517 185 L N 1.268 122.336 121.223 -0.258 0.000 2.592 185 L HA 0.430 4.845 4.340 0.124 0.000 0.227 185 L C 1.889 178.657 176.870 -0.170 0.000 1.127 185 L CA 0.767 55.461 54.840 -0.243 0.000 0.884 185 L CB -0.657 41.185 42.059 -0.363 0.000 1.065 185 L HN 0.562 nan 8.230 nan 0.000 0.457 186 G N -0.931 107.776 108.800 -0.156 0.000 2.175 186 G HA2 -0.248 3.787 3.960 0.124 0.000 0.244 186 G HA3 -0.248 3.787 3.960 0.124 0.000 0.244 186 G C 0.346 175.143 174.900 -0.173 0.000 0.982 186 G CA -0.072 44.946 45.100 -0.136 0.000 0.641 186 G HN 0.231 nan 8.290 nan 0.000 0.527 187 L N 0.617 121.721 121.223 -0.198 0.000 2.397 187 L HA 0.412 4.826 4.340 0.124 0.000 0.271 187 L C 0.878 177.568 176.870 -0.300 0.000 1.148 187 L CA -0.316 54.383 54.840 -0.234 0.000 0.825 187 L CB 0.824 42.766 42.059 -0.195 0.000 1.117 187 L HN 0.023 nan 8.230 nan 0.000 0.456 188 K N 1.986 122.079 120.400 -0.512 0.000 2.201 188 K HA 0.402 4.797 4.320 0.124 0.000 0.278 188 K C -0.863 175.502 176.600 -0.391 0.000 1.027 188 K CA -0.437 55.458 56.287 -0.653 0.000 0.909 188 K CB 2.112 33.686 32.500 -1.544 0.000 1.062 188 K HN 0.281 nan 8.250 nan 0.000 0.465 189 V N 4.614 124.434 119.914 -0.157 0.000 2.409 189 V HA 0.318 4.513 4.120 0.124 0.000 0.291 189 V C -0.913 175.225 176.094 0.073 0.000 1.020 189 V CA -0.603 61.681 62.300 -0.025 0.000 0.848 189 V CB 1.052 32.852 31.823 -0.038 0.000 0.990 189 V HN 0.720 nan 8.190 nan 0.000 0.430 190 N N 4.343 123.110 118.700 0.112 0.000 2.563 190 N HA 0.924 5.738 4.740 0.124 0.000 0.288 190 N C -0.535 175.010 175.510 0.059 0.000 1.246 190 N CA -0.008 53.106 53.050 0.107 0.000 0.946 190 N CB 2.067 40.616 38.487 0.103 0.000 1.213 190 N HN 0.988 nan 8.380 nan 0.000 0.578 191 A N -1.179 121.673 122.820 0.053 0.000 2.604 191 A HA 0.852 5.247 4.320 0.124 0.000 0.295 191 A C -0.583 177.047 177.584 0.077 0.000 1.067 191 A CA -0.102 51.961 52.037 0.044 0.000 0.683 191 A CB 1.572 20.564 19.000 -0.014 0.000 1.281 191 A HN 0.806 nan 8.150 nan 0.000 0.407 192 G N -0.566 108.313 108.800 0.132 0.000 2.328 192 G HA2 0.665 4.700 3.960 0.124 0.000 0.295 192 G HA3 0.665 4.700 3.960 0.124 0.000 0.295 192 G C -0.955 174.116 174.900 0.286 0.000 1.413 192 G CA 0.564 45.761 45.100 0.162 0.000 0.817 192 G HN 2.655 nan 8.290 nan 0.000 0.546 193 H N -1.582 117.538 119.070 0.084 0.000 4.524 193 H HA 0.361 4.989 4.556 0.119 0.000 0.420 193 H C 1.081 176.429 175.328 0.033 0.000 0.993 193 H CA 1.845 57.938 56.048 0.075 0.000 1.111 193 H CB -0.788 29.071 29.762 0.161 0.000 1.667 193 H HN 2.674 nan 8.280 nan 0.000 0.389 194 G N 2.900 111.633 108.800 -0.112 0.000 2.179 194 G HA2 -0.281 3.754 3.960 0.124 0.000 0.260 194 G HA3 -0.281 3.754 3.960 0.124 0.000 0.260 194 G C 0.482 175.386 174.900 0.006 0.000 0.977 194 G CA 0.120 45.146 45.100 -0.122 0.000 0.641 194 G HN 0.662 nan 8.290 nan 0.000 0.533 195 L N 1.508 122.756 121.223 0.040 0.000 2.456 195 L HA 0.540 4.954 4.340 0.124 0.000 0.272 195 L C 1.250 178.126 176.870 0.010 0.000 1.189 195 L CA 0.752 55.622 54.840 0.050 0.000 0.846 195 L CB 0.799 42.868 42.059 0.018 0.000 1.111 195 L HN 0.498 nan 8.230 nan 0.000 0.475 196 T N -2.180 112.383 114.554 0.016 0.000 2.804 196 T HA 0.330 4.755 4.350 0.124 0.000 0.290 196 T C 0.728 175.378 174.700 -0.083 0.000 1.099 196 T CA -0.624 61.475 62.100 -0.001 0.000 1.011 196 T CB 0.623 69.568 68.868 0.130 0.000 1.291 196 T HN 0.345 nan 8.240 nan 0.000 0.523 197 Y N -0.183 120.114 120.300 -0.005 0.000 2.403 197 Y HA 0.005 4.626 4.550 0.119 0.000 0.291 197 Y C 2.322 178.079 175.900 -0.238 0.000 1.143 197 Y CA 1.566 59.585 58.100 -0.135 0.000 1.257 197 Y CB -0.550 37.779 38.460 -0.219 0.000 0.984 197 Y HN 0.771 nan 8.280 nan 0.000 0.550 198 H N -1.514 117.644 119.070 0.148 0.000 2.575 198 H HA 0.115 4.745 4.556 0.122 0.000 0.267 198 H C 1.073 176.445 175.328 0.074 0.000 0.966 198 H CA 0.693 56.798 56.048 0.095 0.000 1.165 198 H CB 0.060 29.864 29.762 0.070 0.000 1.433 198 H HN 0.512 nan 8.280 nan 0.000 0.544 199 N N -0.602 118.200 118.700 0.169 0.000 2.160 199 N HA -0.008 4.807 4.740 0.124 0.000 0.226 199 N C 0.863 176.510 175.510 0.227 0.000 1.256 199 N CA 0.141 53.316 53.050 0.208 0.000 0.890 199 N CB 0.458 39.042 38.487 0.162 0.000 1.116 199 N HN 0.049 nan 8.380 nan 0.000 0.517 200 V N 1.520 121.488 119.914 0.091 0.000 2.591 200 V HA -0.076 4.119 4.120 0.124 0.000 0.249 200 V C 2.198 178.298 176.094 0.010 0.000 1.053 200 V CA 1.540 63.853 62.300 0.022 0.000 1.068 200 V CB -0.392 31.393 31.823 -0.063 0.000 0.689 200 V HN 0.213 nan 8.190 nan 0.000 0.462 201 K N 0.305 120.721 120.400 0.028 0.000 2.044 201 K HA -0.192 4.203 4.320 0.124 0.000 0.210 201 K C 2.274 178.882 176.600 0.015 0.000 1.049 201 K CA 1.688 57.986 56.287 0.018 0.000 0.927 201 K CB -0.547 31.971 32.500 0.029 0.000 0.713 201 K HN 0.564 nan 8.250 nan 0.000 0.443 202 A N 1.477 124.326 122.820 0.049 0.000 1.940 202 A HA -0.180 4.214 4.320 0.124 0.000 0.219 202 A C 2.020 179.563 177.584 -0.068 0.000 1.176 202 A CA 1.415 53.469 52.037 0.027 0.000 0.631 202 A CB -0.441 18.633 19.000 0.123 0.000 0.814 202 A HN 0.146 nan 8.150 nan 0.000 0.446 203 I N -0.425 120.067 120.570 -0.131 0.000 2.406 203 I HA -0.123 4.121 4.170 0.124 0.000 0.249 203 I C 2.867 178.925 176.117 -0.098 0.000 1.122 203 I CA 1.227 62.414 61.300 -0.188 0.000 1.431 203 I CB -1.646 36.206 38.000 -0.247 0.000 1.087 203 I HN 0.344 nan 8.210 nan 0.000 0.424 204 A N 0.975 123.757 122.820 -0.063 0.000 1.972 204 A HA -0.048 4.347 4.320 0.124 0.000 0.219 204 A C 2.455 180.019 177.584 -0.035 0.000 1.169 204 A CA 1.585 53.596 52.037 -0.044 0.000 0.635 204 A CB -0.595 18.384 19.000 -0.035 0.000 0.810 204 A HN 0.388 nan 8.150 nan 0.000 0.446 205 A N -0.361 122.441 122.820 -0.031 0.000 2.121 205 A HA 0.175 4.569 4.320 0.124 0.000 0.218 205 A C 0.971 178.541 177.584 -0.023 0.000 1.154 205 A CA 0.197 52.222 52.037 -0.020 0.000 0.679 205 A CB -0.530 18.464 19.000 -0.011 0.000 0.795 205 A HN 0.475 nan 8.150 nan 0.000 0.458 206 I N 1.008 121.557 120.570 -0.035 0.000 2.494 206 I HA 0.038 4.282 4.170 0.124 0.000 0.289 206 I C -1.475 174.630 176.117 -0.021 0.000 1.106 206 I CA -1.464 59.817 61.300 -0.031 0.000 1.369 206 I CB 0.937 38.909 38.000 -0.047 0.000 1.410 206 I HN 0.093 nan 8.210 nan 0.000 0.523 207 P HA -0.211 nan 4.420 nan 0.000 0.216 207 P C 0.987 178.285 177.300 -0.005 0.000 1.154 207 P CA 1.383 64.478 63.100 -0.009 0.000 0.865 207 P CB 0.207 31.904 31.700 -0.006 0.000 0.789 208 E N -1.675 118.522 120.200 -0.005 0.000 2.409 208 E HA -0.055 4.370 4.350 0.124 0.000 0.198 208 E C 0.581 177.188 176.600 0.012 0.000 1.024 208 E CA 0.535 56.933 56.400 -0.002 0.000 0.861 208 E CB -0.628 29.066 29.700 -0.011 0.000 0.788 208 E HN 0.217 nan 8.360 nan 0.000 0.521 209 M N 0.548 120.155 119.600 0.011 0.000 2.238 209 M HA -0.004 4.551 4.480 0.124 0.000 0.350 209 M C 1.209 177.552 176.300 0.071 0.000 1.321 209 M CA 0.717 56.036 55.300 0.032 0.000 1.097 209 M CB 0.410 33.011 32.600 0.001 0.000 1.713 209 M HN 0.146 nan 8.290 nan 0.000 0.455 210 H N 2.037 121.112 119.070 0.008 0.000 2.334 210 H HA 0.262 4.892 4.556 0.124 0.000 0.315 210 H C -0.312 175.032 175.328 0.028 0.000 1.056 210 H CA 0.789 56.859 56.048 0.036 0.000 1.418 210 H CB 0.923 30.740 29.762 0.092 0.000 1.464 210 H HN 0.743 nan 8.280 nan 0.000 0.587 211 E N 0.570 120.889 120.200 0.197 0.000 2.314 211 E HA 0.387 4.811 4.350 0.124 0.000 0.272 211 E C -1.417 175.202 176.600 0.032 0.000 0.884 211 E CA -0.579 55.860 56.400 0.066 0.000 0.753 211 E CB 2.092 31.845 29.700 0.089 0.000 1.213 211 E HN 0.219 nan 8.360 nan 0.000 0.432 212 L N 3.430 124.650 121.223 -0.006 0.000 2.317 212 L HA 0.487 4.902 4.340 0.124 0.000 0.281 212 L C -0.276 176.586 176.870 -0.013 0.000 1.024 212 L CA -0.972 53.863 54.840 -0.007 0.000 0.810 212 L CB 1.487 43.531 42.059 -0.025 0.000 1.240 212 L HN 0.468 nan 8.230 nan 0.000 0.427 213 N N 4.595 123.297 118.700 0.004 0.000 2.476 213 N HA 0.548 5.362 4.740 0.124 0.000 0.257 213 N C -0.969 174.555 175.510 0.022 0.000 0.970 213 N CA -0.215 52.836 53.050 0.001 0.000 0.938 213 N CB 2.062 40.548 38.487 -0.002 0.000 1.144 213 N HN 0.442 nan 8.380 nan 0.000 0.500 214 I N 0.224 120.798 120.570 0.006 0.000 2.569 214 I HA 0.471 4.716 4.170 0.124 0.000 0.296 214 I C 1.032 177.168 176.117 0.032 0.000 1.028 214 I CA -0.625 60.683 61.300 0.013 0.000 1.082 214 I CB 2.340 40.312 38.000 -0.046 0.000 1.264 214 I HN 0.490 nan 8.210 nan 0.000 0.429 215 G N 2.066 110.914 108.800 0.080 0.000 2.509 215 G HA2 -0.014 4.020 3.960 0.124 0.000 0.168 215 G HA3 -0.014 4.020 3.960 0.124 0.000 0.168 215 G C 1.231 176.219 174.900 0.147 0.000 1.415 215 G CA 0.146 45.315 45.100 0.114 0.000 0.686 215 G HN 0.667 nan 8.290 nan 0.000 0.677 216 H N 1.265 120.404 119.070 0.114 0.000 2.265 216 H HA -0.201 4.410 4.556 0.092 0.000 0.293 216 H C 2.766 178.106 175.328 0.020 0.000 1.089 216 H CA 2.353 58.408 56.048 0.012 0.000 1.244 216 H CB -0.241 29.457 29.762 -0.106 0.000 1.355 216 H HN 0.286 nan 8.280 nan 0.000 0.485 217 A N 1.029 123.886 122.820 0.062 0.000 1.917 217 A HA -0.184 4.211 4.320 0.124 0.000 0.219 217 A C 2.783 180.442 177.584 0.126 0.000 1.182 217 A CA 1.865 53.945 52.037 0.072 0.000 0.633 217 A CB -0.880 18.167 19.000 0.077 0.000 0.819 217 A HN 0.504 nan 8.150 nan 0.000 0.448 218 I N -0.145 120.473 120.570 0.079 0.000 2.252 218 I HA -0.203 4.042 4.170 0.124 0.000 0.245 218 I C 2.018 178.178 176.117 0.071 0.000 1.102 218 I CA 0.774 62.156 61.300 0.137 0.000 1.385 218 I CB -0.220 37.818 38.000 0.064 0.000 1.064 218 I HN 0.261 nan 8.210 nan 0.000 0.414 219 I N 0.743 121.307 120.570 -0.010 0.000 2.353 219 I HA -0.125 4.120 4.170 0.124 0.000 0.248 219 I C 2.662 178.725 176.117 -0.090 0.000 1.119 219 I CA 1.492 62.770 61.300 -0.036 0.000 1.417 219 I CB -2.035 35.953 38.000 -0.020 0.000 1.078 219 I HN 0.209 nan 8.210 nan 0.000 0.421 220 G N 0.748 109.433 108.800 -0.191 0.000 2.443 220 G HA2 -0.269 3.766 3.960 0.124 0.000 0.219 220 G HA3 -0.269 3.766 3.960 0.124 0.000 0.219 220 G C 1.888 176.748 174.900 -0.065 0.000 1.131 220 G CA 0.611 45.608 45.100 -0.171 0.000 0.775 220 G HN 0.249 nan 8.290 nan 0.000 0.547 221 R N 1.000 121.489 120.500 -0.019 0.000 2.075 221 R HA 0.280 4.694 4.340 0.124 0.000 0.226 221 R C 2.710 178.983 176.300 -0.046 0.000 1.114 221 R CA 1.559 57.622 56.100 -0.063 0.000 0.972 221 R CB -0.871 29.354 30.300 -0.124 0.000 0.869 221 R HN 0.158 nan 8.270 nan 0.000 0.437 222 A N 0.646 123.461 122.820 -0.008 0.000 1.892 222 A HA -0.172 4.222 4.320 0.124 0.000 0.218 222 A C 2.241 179.822 177.584 -0.005 0.000 1.188 222 A CA 2.214 54.252 52.037 0.001 0.000 0.631 222 A CB -1.231 17.781 19.000 0.020 0.000 0.822 222 A HN 0.339 nan 8.150 nan 0.000 0.447 223 V N -2.973 116.935 119.914 -0.010 0.000 2.568 223 V HA -0.276 3.918 4.120 0.124 0.000 0.253 223 V C 2.161 178.251 176.094 -0.008 0.000 1.072 223 V CA 2.130 64.428 62.300 -0.002 0.000 1.084 223 V CB -0.931 30.891 31.823 -0.002 0.000 0.676 223 V HN 0.449 nan 8.190 nan 0.000 0.469 224 M N 1.896 121.483 119.600 -0.021 0.000 2.240 224 M HA 0.033 4.588 4.480 0.124 0.000 0.257 224 M C 2.410 178.694 176.300 -0.027 0.000 1.107 224 M CA 2.390 57.674 55.300 -0.026 0.000 1.169 224 M CB -1.496 31.080 32.600 -0.041 0.000 1.307 224 M HN 0.690 nan 8.290 nan 0.000 0.447 225 T N -2.047 112.485 114.554 -0.037 0.000 3.060 225 T HA 0.444 4.869 4.350 0.124 0.000 0.249 225 T C 0.823 175.513 174.700 -0.017 0.000 1.079 225 T CA 0.462 62.541 62.100 -0.034 0.000 1.013 225 T CB -0.089 68.745 68.868 -0.056 0.000 0.975 225 T HN 0.626 nan 8.240 nan 0.000 0.518 226 G N 0.712 109.507 108.800 -0.008 0.000 2.788 226 G HA2 -0.111 3.924 3.960 0.124 0.000 0.686 226 G HA3 -0.111 3.924 3.960 0.124 0.000 0.686 226 G C 0.146 175.055 174.900 0.015 0.000 1.147 226 G CA -0.246 44.858 45.100 0.006 0.000 0.755 226 G HN 0.294 nan 8.290 nan 0.000 0.634 227 L N 1.115 122.354 121.223 0.027 0.000 2.043 227 L HA -0.123 4.291 4.340 0.124 0.000 0.212 227 L C 3.040 179.935 176.870 0.042 0.000 1.075 227 L CA 2.731 57.594 54.840 0.038 0.000 0.752 227 L CB -0.246 41.839 42.059 0.043 0.000 0.891 227 L HN 0.878 nan 8.230 nan 0.000 0.432 228 K N -0.098 120.323 120.400 0.035 0.000 1.991 228 K HA -0.254 4.141 4.320 0.124 0.000 0.212 228 K C 1.622 178.243 176.600 0.034 0.000 1.049 228 K CA 2.238 58.546 56.287 0.035 0.000 0.932 228 K CB -0.132 32.384 32.500 0.028 0.000 0.717 228 K HN 0.299 nan 8.250 nan 0.000 0.441 229 D N 0.059 120.474 120.400 0.024 0.000 2.218 229 D HA -0.105 4.610 4.640 0.124 0.000 0.204 229 D C 1.649 177.972 176.300 0.039 0.000 0.976 229 D CA 1.127 55.139 54.000 0.020 0.000 0.853 229 D CB -0.102 40.696 40.800 -0.002 0.000 0.939 229 D HN 0.383 nan 8.370 nan 0.000 0.481 230 A N 0.248 123.100 122.820 0.052 0.000 1.898 230 A HA -0.094 4.300 4.320 0.124 0.000 0.216 230 A C 2.461 180.159 177.584 0.190 0.000 1.181 230 A CA 0.949 53.060 52.037 0.123 0.000 0.620 230 A CB -0.564 18.505 19.000 0.115 0.000 0.819 230 A HN 0.137 nan 8.150 nan 0.000 0.442 231 V N -0.110 119.868 119.914 0.106 0.000 2.270 231 V HA -0.203 3.991 4.120 0.124 0.000 0.245 231 V C 3.082 179.216 176.094 0.067 0.000 1.043 231 V CA 1.837 64.181 62.300 0.073 0.000 1.014 231 V CB -1.298 30.553 31.823 0.046 0.000 0.645 231 V HN 0.597 nan 8.190 nan 0.000 0.447 232 A N -0.444 122.412 122.820 0.060 0.000 1.892 232 A HA -0.267 4.128 4.320 0.124 0.000 0.218 232 A C 2.213 179.835 177.584 0.063 0.000 1.188 232 A CA 1.982 54.047 52.037 0.047 0.000 0.631 232 A CB -0.546 18.475 19.000 0.036 0.000 0.822 232 A HN 0.521 nan 8.150 nan 0.000 0.447 233 E N -1.172 119.089 120.200 0.102 0.000 2.085 233 E HA -0.225 4.200 4.350 0.124 0.000 0.194 233 E C 1.941 178.643 176.600 0.170 0.000 0.994 233 E CA 1.660 58.142 56.400 0.138 0.000 0.801 233 E CB -0.374 29.420 29.700 0.156 0.000 0.743 233 E HN 0.618 nan 8.360 nan 0.000 0.453 234 M N 1.205 120.907 119.600 0.170 0.000 2.067 234 M HA -0.156 4.399 4.480 0.124 0.000 0.260 234 M C 2.038 178.320 176.300 -0.031 0.000 1.069 234 M CA 1.671 56.949 55.300 -0.036 0.000 1.117 234 M CB -0.259 32.233 32.600 -0.181 0.000 1.334 234 M HN -0.185 nan 8.290 nan 0.000 0.407 235 K N -0.009 120.387 120.400 -0.007 0.000 2.063 235 K HA -0.173 4.221 4.320 0.124 0.000 0.208 235 K C 2.209 178.806 176.600 -0.005 0.000 1.048 235 K CA 1.856 58.136 56.287 -0.012 0.000 0.928 235 K CB -0.485 32.013 32.500 -0.003 0.000 0.713 235 K HN 0.450 nan 8.250 nan 0.000 0.442 236 R N 0.074 120.582 120.500 0.012 0.000 2.081 236 R HA -0.095 4.319 4.340 0.124 0.000 0.235 236 R C 2.155 178.460 176.300 0.007 0.000 1.131 236 R CA 1.708 57.815 56.100 0.012 0.000 0.960 236 R CB -0.348 29.965 30.300 0.022 0.000 0.856 236 R HN 0.237 nan 8.270 nan 0.000 0.436 237 L N 0.107 121.336 121.223 0.010 0.000 2.093 237 L HA -0.154 4.260 4.340 0.124 0.000 0.208 237 L C 2.654 179.517 176.870 -0.012 0.000 1.085 237 L CA 1.261 56.102 54.840 0.003 0.000 0.755 237 L CB -0.292 41.769 42.059 0.004 0.000 0.904 237 L HN 0.288 nan 8.230 nan 0.000 0.435 238 M N -0.566 119.020 119.600 -0.024 0.000 2.086 238 M HA -0.215 4.339 4.480 0.124 0.000 0.261 238 M C 2.247 178.534 176.300 -0.021 0.000 1.067 238 M CA 1.809 57.092 55.300 -0.030 0.000 1.116 238 M CB -0.314 32.262 32.600 -0.040 0.000 1.348 238 M HN 0.203 nan 8.290 nan 0.000 0.407 239 L N -0.588 120.625 121.223 -0.017 0.000 2.093 239 L HA -0.173 4.242 4.340 0.124 0.000 0.208 239 L C 2.181 179.046 176.870 -0.009 0.000 1.085 239 L CA 1.254 56.085 54.840 -0.014 0.000 0.755 239 L CB -0.816 41.236 42.059 -0.012 0.000 0.904 239 L HN 0.374 nan 8.230 nan 0.000 0.435 240 E N 0.510 120.707 120.200 -0.005 0.000 2.110 240 E HA -0.208 4.217 4.350 0.124 0.000 0.193 240 E C 2.319 178.919 176.600 -0.001 0.000 0.988 240 E CA 1.174 57.573 56.400 -0.001 0.000 0.804 240 E CB -0.129 29.573 29.700 0.003 0.000 0.745 240 E HN 0.483 nan 8.360 nan 0.000 0.458 241 A N 1.268 124.086 122.820 -0.003 0.000 1.972 241 A HA -0.148 4.246 4.320 0.124 0.000 0.219 241 A C 1.965 179.545 177.584 -0.006 0.000 1.169 241 A CA 1.034 53.070 52.037 -0.003 0.000 0.635 241 A CB -0.197 18.799 19.000 -0.006 0.000 0.810 241 A HN 0.002 nan 8.150 nan 0.000 0.446 242 R N -0.074 120.420 120.500 -0.010 0.000 2.307 242 R HA 0.050 4.464 4.340 0.124 0.000 0.199 242 R C 0.987 177.283 176.300 -0.007 0.000 1.000 242 R CA 0.640 56.734 56.100 -0.011 0.000 1.023 242 R CB -0.679 29.611 30.300 -0.016 0.000 0.908 242 R HN 0.487 nan 8.270 nan 0.000 0.473 243 G N 0.000 108.798 108.800 -0.004 0.000 5.446 243 G HA2 0.000 4.035 3.960 0.124 0.000 0.244 243 G HA3 0.000 4.035 3.960 0.124 0.000 0.244 243 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925