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 1pm1_1_X DATA FIRST_RESID 0 DATA SEQUENCE MDcSTNISPK QGLDKAKYFS GKWYVTHFLD KDPQVTDQYc SSFTPRESDG DATA SEQUENCE TVKEALYHYN ANKKTSFYNI GEGKLESSGL QYTAKYKTVD KKKAVLKEAD DATA SEQUENCE EKNSYTLTVL EADDSSALVH IcVREGSKDL GDVYTVLTHQ KDAEPSAKVK DATA SEQUENCE SAVTQAGLQL SQFVGTKDLG cQYDDQFTSL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.300 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 D N 2.941 123.343 120.400 0.004 0.000 2.443 1 D HA 0.163 4.803 4.640 0.000 0.000 0.239 1 D C -0.076 176.232 176.300 0.014 0.000 1.136 1 D CA 0.238 54.242 54.000 0.006 0.000 0.879 1 D CB 0.677 41.481 40.800 0.007 0.000 1.195 1 D HN 0.615 nan 8.370 nan 0.000 0.443 2 c N 1.483 120.092 118.600 0.015 0.000 2.665 2 c HA 0.101 4.671 4.570 0.000 0.000 0.416 2 c C 1.338 175.457 174.090 0.048 0.000 1.305 2 c CA -0.448 55.905 56.329 0.039 0.000 1.903 2 c CB 0.098 42.636 42.510 0.046 0.000 2.704 2 c HN 0.552 nan 8.230 nan 0.000 0.629 3 S N 0.977 116.720 115.700 0.071 0.000 2.533 3 S HA 0.140 4.610 4.470 0.000 0.000 0.282 3 S C 1.307 175.892 174.600 -0.024 0.000 1.304 3 S CA 0.150 58.363 58.200 0.021 0.000 1.063 3 S CB 0.559 63.769 63.200 0.016 0.000 0.881 3 S HN 0.963 nan 8.310 nan 0.000 0.493 4 T N 1.791 116.332 114.554 -0.022 0.000 3.107 4 T HA 0.154 4.504 4.350 0.000 0.000 0.249 4 T C 0.495 175.163 174.700 -0.052 0.000 1.096 4 T CA -0.032 62.049 62.100 -0.032 0.000 1.012 4 T CB -0.297 68.563 68.868 -0.013 0.000 0.977 4 T HN 0.555 nan 8.240 nan 0.000 0.527 5 N N 2.204 120.869 118.700 -0.059 0.000 2.843 5 N HA 0.250 4.990 4.740 0.000 0.000 0.284 5 N C -0.836 174.621 175.510 -0.089 0.000 1.274 5 N CA -0.002 53.016 53.050 -0.053 0.000 1.045 5 N CB 0.118 38.590 38.487 -0.025 0.000 1.370 5 N HN 0.450 nan 8.380 nan 0.000 0.525 6 I N 0.213 120.704 120.570 -0.132 0.000 2.498 6 I HA 0.335 4.505 4.170 0.000 0.000 0.290 6 I C -0.011 176.047 176.117 -0.098 0.000 1.032 6 I CA -0.408 60.786 61.300 -0.175 0.000 1.073 6 I CB 1.878 39.642 38.000 -0.394 0.000 1.251 6 I HN -0.173 nan 8.210 nan 0.000 0.426 7 S N 5.875 121.534 115.700 -0.069 0.000 2.546 7 S HA 0.625 5.095 4.470 0.000 0.000 0.274 7 S C -2.636 171.943 174.600 -0.034 0.000 1.121 7 S CA -1.042 57.133 58.200 -0.041 0.000 0.887 7 S CB 2.474 65.658 63.200 -0.028 0.000 1.094 7 S HN 0.341 nan 8.310 nan 0.000 0.474 8 P HA 0.235 nan 4.420 nan 0.000 0.268 8 P C -0.878 176.414 177.300 -0.012 0.000 1.205 8 P CA -0.198 62.891 63.100 -0.018 0.000 0.771 8 P CB 0.379 32.078 31.700 -0.001 0.000 0.858 9 K N 2.472 122.863 120.400 -0.015 0.000 2.156 9 K HA 0.275 4.595 4.320 0.000 0.000 0.271 9 K C 0.212 176.815 176.600 0.006 0.000 0.995 9 K CA -0.733 55.550 56.287 -0.007 0.000 0.890 9 K CB 0.972 33.465 32.500 -0.012 0.000 1.073 9 K HN 0.427 nan 8.250 nan 0.000 0.454 10 Q N -0.024 119.783 119.800 0.011 0.000 2.260 10 Q HA 0.208 4.548 4.340 0.000 0.000 0.242 10 Q C 0.882 176.894 176.000 0.020 0.000 0.932 10 Q CA 0.558 56.373 55.803 0.020 0.000 0.891 10 Q CB 1.497 30.246 28.738 0.018 0.000 1.222 10 Q HN 0.986 nan 8.270 nan 0.000 0.453 11 G N 0.991 109.809 108.800 0.029 0.000 2.175 11 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 11 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 11 G C 0.023 174.943 174.900 0.034 0.000 0.982 11 G CA 0.020 45.138 45.100 0.030 0.000 0.641 11 G HN 0.397 nan 8.290 nan 0.000 0.527 12 L N 0.557 121.801 121.223 0.035 0.000 2.421 12 L HA 0.498 4.838 4.340 0.000 0.000 0.263 12 L C 0.199 177.110 176.870 0.069 0.000 1.122 12 L CA -0.850 54.015 54.840 0.041 0.000 0.804 12 L CB 0.778 42.848 42.059 0.019 0.000 1.150 12 L HN 0.049 nan 8.230 nan 0.000 0.457 13 D N 1.074 121.525 120.400 0.085 0.000 2.380 13 D HA 0.053 4.693 4.640 0.000 0.000 0.230 13 D C 0.858 177.255 176.300 0.162 0.000 1.154 13 D CA -0.294 53.773 54.000 0.113 0.000 0.859 13 D CB 1.131 41.995 40.800 0.108 0.000 1.045 13 D HN 0.512 nan 8.370 nan 0.000 0.495 14 K N 2.881 123.400 120.400 0.198 0.000 2.211 14 K HA -0.084 4.236 4.320 0.000 0.000 0.203 14 K C 1.564 178.379 176.600 0.359 0.000 1.050 14 K CA 1.009 57.480 56.287 0.306 0.000 0.945 14 K CB 0.004 32.762 32.500 0.429 0.000 0.732 14 K HN 0.195 nan 8.250 nan 0.000 0.451 15 A N 2.120 125.097 122.820 0.262 0.000 2.019 15 A HA -0.137 4.183 4.320 0.000 0.000 0.219 15 A C 1.825 179.536 177.584 0.211 0.000 1.164 15 A CA 1.440 53.612 52.037 0.224 0.000 0.644 15 A CB -0.324 18.766 19.000 0.149 0.000 0.805 15 A HN 0.375 nan 8.150 nan 0.000 0.449 16 K N -2.106 118.427 120.400 0.221 0.000 2.228 16 K HA -0.067 4.253 4.320 0.000 0.000 0.202 16 K C 1.875 178.702 176.600 0.379 0.000 1.051 16 K CA 1.318 57.758 56.287 0.256 0.000 0.960 16 K CB -0.210 32.428 32.500 0.229 0.000 0.743 16 K HN 0.631 nan 8.250 nan 0.000 0.458 17 Y N 0.496 120.915 120.300 0.198 0.000 2.231 17 Y HA 0.002 4.552 4.550 0.000 0.000 0.294 17 Y C 0.456 176.466 175.900 0.184 0.000 1.120 17 Y CA 0.668 58.871 58.100 0.172 0.000 1.141 17 Y CB 0.188 38.531 38.460 -0.194 0.000 1.022 17 Y HN -0.199 nan 8.280 nan 0.000 0.523 18 F N 1.397 121.449 119.950 0.170 0.000 2.626 18 F HA 0.385 4.912 4.527 0.000 0.000 0.353 18 F C 0.187 175.967 175.800 -0.033 0.000 1.230 18 F CA -0.067 57.945 58.000 0.020 0.000 1.298 18 F CB 0.016 39.081 39.000 0.109 0.000 1.670 18 F HN -0.157 nan 8.300 nan 0.000 0.633 19 S N 0.596 116.288 115.700 -0.014 0.000 2.562 19 S HA 0.629 5.099 4.470 0.000 0.000 0.274 19 S C 0.042 174.411 174.600 -0.386 0.000 1.160 19 S CA 0.001 58.117 58.200 -0.140 0.000 0.933 19 S CB 0.772 63.917 63.200 -0.092 0.000 1.100 19 S HN 1.060 nan 8.310 nan 0.000 0.468 20 G N 4.551 113.116 108.800 -0.390 0.000 2.564 20 G HA2 -0.203 3.757 3.960 0.000 0.000 0.273 20 G HA3 -0.203 3.757 3.960 0.000 0.000 0.273 20 G C -0.526 174.081 174.900 -0.487 0.000 1.242 20 G CA 0.598 45.402 45.100 -0.493 0.000 0.951 20 G HN 1.248 nan 8.290 nan 0.000 0.564 21 K N -1.351 118.747 120.400 -0.504 0.000 2.340 21 K HA 0.712 5.032 4.320 0.000 0.000 0.244 21 K C -1.297 174.927 176.600 -0.625 0.000 0.973 21 K CA -1.209 54.760 56.287 -0.529 0.000 0.828 21 K CB 1.877 34.134 32.500 -0.406 0.000 1.226 21 K HN 0.591 nan 8.250 nan 0.000 0.437 22 W N 0.698 121.702 121.300 -0.493 0.000 2.666 22 W HA 0.412 5.072 4.660 0.000 0.000 0.334 22 W C -1.068 175.194 176.519 -0.428 0.000 1.051 22 W CA -0.822 56.259 57.345 -0.440 0.000 1.224 22 W CB 1.406 30.468 29.460 -0.663 0.000 1.405 22 W HN 0.418 nan 8.180 nan 0.000 0.513 23 Y N 1.186 121.606 120.300 0.200 0.000 2.393 23 Y HA 0.465 5.015 4.550 0.000 0.000 0.341 23 Y C 0.153 176.195 175.900 0.237 0.000 0.988 23 Y CA -1.255 56.939 58.100 0.157 0.000 1.078 23 Y CB 1.306 39.765 38.460 -0.001 0.000 1.203 23 Y HN -0.040 nan 8.280 nan 0.000 0.453 24 V N 3.177 123.344 119.914 0.422 0.000 2.405 24 V HA 0.015 4.135 4.120 0.000 0.000 0.264 24 V C 0.904 177.205 176.094 0.345 0.000 1.048 24 V CA 0.494 63.011 62.300 0.362 0.000 0.966 24 V CB 0.533 32.550 31.823 0.323 0.000 1.015 24 V HN 1.088 nan 8.190 nan 0.000 0.477 25 T N 1.425 116.151 114.554 0.288 0.000 3.009 25 T HA 0.075 4.425 4.350 0.000 0.000 0.258 25 T C 0.471 175.120 174.700 -0.085 0.000 1.063 25 T CA 0.580 62.757 62.100 0.128 0.000 1.139 25 T CB -0.010 68.956 68.868 0.162 0.000 0.890 25 T HN 0.679 nan 8.240 nan 0.000 0.471 26 H N 0.347 119.569 119.070 0.253 0.000 2.954 26 H HA 0.571 5.127 4.556 0.000 0.000 0.361 26 H C -1.321 174.323 175.328 0.527 0.000 1.122 26 H CA -1.393 54.825 56.048 0.283 0.000 1.217 26 H CB 1.440 31.268 29.762 0.110 0.000 1.776 26 H HN 0.391 nan 8.280 nan 0.000 0.533 27 F N 1.052 121.304 119.950 0.503 0.000 2.588 27 F HA 0.684 5.211 4.527 0.000 0.000 0.310 27 F C -1.970 173.824 175.800 -0.009 0.000 1.082 27 F CA -1.357 56.827 58.000 0.307 0.000 0.929 27 F CB 1.345 40.437 39.000 0.154 0.000 1.254 27 F HN 0.381 nan 8.300 nan 0.000 0.455 28 L N 3.274 124.403 121.223 -0.157 0.000 2.377 28 L HA 0.482 4.822 4.340 0.000 0.000 0.270 28 L C -1.523 175.332 176.870 -0.025 0.000 0.991 28 L CA -0.085 54.475 54.840 -0.467 0.000 0.851 28 L CB 0.996 42.308 42.059 -1.244 0.000 1.218 28 L HN 0.769 nan 8.230 nan 0.000 0.420 29 D N 3.454 123.910 120.400 0.092 0.000 2.441 29 D HA 0.233 4.873 4.640 0.000 0.000 0.231 29 D C 0.639 176.963 176.300 0.039 0.000 1.073 29 D CA -0.198 53.857 54.000 0.091 0.000 0.850 29 D CB 1.270 42.153 40.800 0.139 0.000 1.062 29 D HN 0.492 nan 8.370 nan 0.000 0.524 30 K N 1.641 122.055 120.400 0.023 0.000 2.362 30 K HA -0.093 4.227 4.320 0.000 0.000 0.200 30 K C 0.324 176.935 176.600 0.018 0.000 1.046 30 K CA 0.254 56.546 56.287 0.009 0.000 0.952 30 K CB 0.118 32.630 32.500 0.020 0.000 0.753 30 K HN 0.382 nan 8.250 nan 0.000 0.466 31 D N 1.703 122.119 120.400 0.027 0.000 2.451 31 D HA -0.038 4.602 4.640 0.000 0.000 0.254 31 D C -1.556 174.760 176.300 0.027 0.000 1.204 31 D CA -1.566 52.448 54.000 0.023 0.000 0.896 31 D CB 1.077 41.890 40.800 0.021 0.000 1.136 31 D HN 0.030 nan 8.370 nan 0.000 0.499 32 P HA -0.049 nan 4.420 nan 0.000 0.249 32 P C 0.911 178.223 177.300 0.020 0.000 1.229 32 P CA 0.402 63.513 63.100 0.019 0.000 0.788 32 P CB 0.335 32.042 31.700 0.012 0.000 1.072 33 Q N 0.695 120.507 119.800 0.019 0.000 2.432 33 Q HA 0.056 4.396 4.340 0.000 0.000 0.205 33 Q C 0.701 176.716 176.000 0.024 0.000 0.945 33 Q CA 0.160 55.973 55.803 0.017 0.000 0.924 33 Q CB 0.103 28.848 28.738 0.011 0.000 1.016 33 Q HN 0.126 nan 8.270 nan 0.000 0.503 34 V N -1.355 118.581 119.914 0.037 0.000 2.785 34 V HA 0.281 4.401 4.120 0.000 0.000 0.300 34 V C 0.929 177.057 176.094 0.056 0.000 1.062 34 V CA 0.190 62.520 62.300 0.051 0.000 1.029 34 V CB 1.253 33.118 31.823 0.071 0.000 1.024 34 V HN 0.262 nan 8.190 nan 0.000 0.477 35 T N -1.633 112.953 114.554 0.054 0.000 3.085 35 T HA 0.168 4.518 4.350 0.000 0.000 0.241 35 T C 0.390 175.122 174.700 0.054 0.000 0.988 35 T CA 0.061 62.187 62.100 0.043 0.000 1.117 35 T CB -0.147 68.731 68.868 0.018 0.000 0.978 35 T HN 0.637 nan 8.240 nan 0.000 0.454 36 D N 2.699 123.130 120.400 0.052 0.000 2.414 36 D HA 0.304 4.945 4.640 0.000 0.000 0.242 36 D C -0.113 176.238 176.300 0.084 0.000 1.129 36 D CA 0.260 54.256 54.000 -0.006 0.000 0.885 36 D CB 0.798 41.558 40.800 -0.067 0.000 1.198 36 D HN 0.505 nan 8.370 nan 0.000 0.437 37 Q N 1.041 120.845 119.800 0.007 0.000 2.266 37 Q HA 0.473 4.813 4.340 0.000 0.000 0.261 37 Q C -0.970 174.960 176.000 -0.117 0.000 0.985 37 Q CA -0.772 55.136 55.803 0.175 0.000 0.873 37 Q CB 1.702 30.598 28.738 0.262 0.000 1.306 37 Q HN 0.403 nan 8.270 nan 0.000 0.447 38 Y N -0.424 119.786 120.300 -0.150 0.000 2.524 38 Y HA 0.433 4.983 4.550 0.000 0.000 0.344 38 Y C -0.299 175.530 175.900 -0.119 0.000 1.012 38 Y CA -0.865 57.105 58.100 -0.218 0.000 1.068 38 Y CB 1.534 39.793 38.460 -0.335 0.000 1.249 38 Y HN 0.623 nan 8.280 nan 0.000 0.468 39 c N 0.853 119.515 118.600 0.103 0.000 2.397 39 c HA 0.837 5.407 4.570 0.000 0.000 0.343 39 c C 0.090 174.224 174.090 0.073 0.000 1.188 39 c CA -0.768 55.635 56.329 0.123 0.000 1.992 39 c CB 1.184 43.691 42.510 -0.004 0.000 2.358 39 c HN 0.765 nan 8.230 nan 0.000 0.518 40 S N 0.698 116.518 115.700 0.200 0.000 2.537 40 S HA 0.774 5.244 4.470 0.000 0.000 0.270 40 S C -1.166 173.675 174.600 0.401 0.000 1.142 40 S CA -0.201 58.070 58.200 0.119 0.000 0.870 40 S CB 1.726 64.784 63.200 -0.237 0.000 1.112 40 S HN 0.993 nan 8.310 nan 0.000 0.466 41 S N 2.302 118.248 115.700 0.410 0.000 2.564 41 S HA 0.930 5.400 4.470 0.000 0.000 0.274 41 S C -1.650 173.184 174.600 0.390 0.000 1.124 41 S CA -0.636 57.726 58.200 0.270 0.000 0.869 41 S CB 0.956 64.159 63.200 0.005 0.000 1.105 41 S HN 1.143 nan 8.310 nan 0.000 0.472 42 F N -0.034 119.962 119.950 0.077 0.000 2.713 42 F HA 0.764 5.291 4.527 0.000 0.000 0.311 42 F C -0.886 174.976 175.800 0.103 0.000 1.141 42 F CA -0.659 57.428 58.000 0.145 0.000 0.939 42 F CB 1.555 40.664 39.000 0.181 0.000 1.325 42 F HN 0.448 nan 8.300 nan 0.000 0.453 43 T N 3.649 118.291 114.554 0.148 0.000 3.008 43 T HA 0.567 4.917 4.350 0.000 0.000 0.328 43 T C -3.261 171.521 174.700 0.136 0.000 1.020 43 T CA -1.502 60.574 62.100 -0.039 0.000 1.043 43 T CB 1.127 69.936 68.868 -0.098 0.000 1.010 43 T HN 0.606 nan 8.240 nan 0.000 0.466 44 P HA 0.672 nan 4.420 nan 0.000 0.298 44 P C -1.038 176.461 177.300 0.332 0.000 1.314 44 P CA -0.863 62.456 63.100 0.365 0.000 0.854 44 P CB 1.541 33.550 31.700 0.514 0.000 1.019 45 R N 0.912 121.544 120.500 0.219 0.000 2.837 45 R HA 0.672 5.012 4.340 0.000 0.000 0.271 45 R C -0.369 175.721 176.300 -0.349 0.000 0.993 45 R CA -0.698 55.405 56.100 0.006 0.000 0.931 45 R CB 1.913 32.194 30.300 -0.033 0.000 1.206 45 R HN 0.401 nan 8.270 nan 0.000 0.474 46 E N 0.814 120.697 120.200 -0.528 0.000 2.290 46 E HA 0.389 4.739 4.350 0.000 0.000 0.274 46 E C -1.651 174.756 176.600 -0.321 0.000 0.889 46 E CA -0.289 55.715 56.400 -0.659 0.000 0.760 46 E CB 2.152 31.076 29.700 -1.293 0.000 1.206 46 E HN 0.399 nan 8.360 nan 0.000 0.419 47 S N 3.841 119.406 115.700 -0.225 0.000 2.736 47 S HA 0.283 4.753 4.470 0.000 0.000 0.285 47 S C -0.656 173.882 174.600 -0.103 0.000 1.163 47 S CA -0.230 57.891 58.200 -0.131 0.000 1.025 47 S CB 0.667 63.809 63.200 -0.096 0.000 1.030 47 S HN 0.692 nan 8.310 nan 0.000 0.486 48 D N 3.569 123.923 120.400 -0.077 0.000 2.708 48 D HA -0.158 4.482 4.640 0.000 0.000 0.236 48 D C 1.009 177.278 176.300 -0.050 0.000 1.146 48 D CA 2.578 56.548 54.000 -0.050 0.000 0.662 48 D CB -1.272 39.505 40.800 -0.038 0.000 1.059 48 D HN 1.535 nan 8.370 nan 0.000 0.428 49 G N -1.759 107.000 108.800 -0.067 0.000 2.199 49 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 49 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 49 G C 0.496 175.353 174.900 -0.072 0.000 0.982 49 G CA 0.511 45.580 45.100 -0.052 0.000 0.632 49 G HN 0.731 nan 8.290 nan 0.000 0.529 50 T N 1.116 115.610 114.554 -0.100 0.000 2.795 50 T HA 0.572 4.922 4.350 0.000 0.000 0.282 50 T C 0.215 174.802 174.700 -0.188 0.000 0.980 50 T CA -0.316 61.720 62.100 -0.107 0.000 1.012 50 T CB 2.449 71.272 68.868 -0.075 0.000 0.936 50 T HN 0.410 nan 8.240 nan 0.000 0.457 51 V N 4.236 124.023 119.914 -0.212 0.000 2.439 51 V HA 0.546 4.666 4.120 0.000 0.000 0.282 51 V C 0.172 176.168 176.094 -0.163 0.000 1.039 51 V CA -0.555 61.558 62.300 -0.312 0.000 0.913 51 V CB 1.427 32.911 31.823 -0.566 0.000 0.983 51 V HN 0.729 nan 8.190 nan 0.000 0.460 52 K N 4.166 124.507 120.400 -0.098 0.000 2.464 52 K HA 0.636 4.956 4.320 0.000 0.000 0.253 52 K C -1.161 175.497 176.600 0.096 0.000 0.933 52 K CA -0.589 55.706 56.287 0.015 0.000 0.801 52 K CB 2.184 34.685 32.500 0.003 0.000 1.271 52 K HN 0.956 nan 8.250 nan 0.000 0.430 53 E N 1.970 122.285 120.200 0.191 0.000 2.366 53 E HA 0.592 4.942 4.350 0.000 0.000 0.278 53 E C -1.680 175.088 176.600 0.280 0.000 0.923 53 E CA -1.301 55.267 56.400 0.281 0.000 0.761 53 E CB 1.841 31.824 29.700 0.472 0.000 1.231 53 E HN 0.487 nan 8.360 nan 0.000 0.443 54 A N 2.622 125.589 122.820 0.245 0.000 2.292 54 A HA 0.628 4.948 4.320 0.000 0.000 0.319 54 A C -1.076 176.802 177.584 0.489 0.000 1.206 54 A CA -0.696 51.498 52.037 0.262 0.000 0.835 54 A CB 0.781 19.691 19.000 -0.151 0.000 1.164 54 A HN 0.510 nan 8.150 nan 0.000 0.505 55 L N 2.343 123.941 121.223 0.625 0.000 2.381 55 L HA 0.798 5.138 4.340 0.000 0.000 0.268 55 L C -1.390 175.751 176.870 0.452 0.000 0.997 55 L CA -0.584 54.547 54.840 0.486 0.000 0.818 55 L CB 1.906 44.109 42.059 0.239 0.000 1.310 55 L HN 0.677 nan 8.230 nan 0.000 0.416 56 Y N 2.831 123.184 120.300 0.087 0.000 2.457 56 Y HA 0.669 5.219 4.550 0.000 0.000 0.343 56 Y C -1.461 174.249 175.900 -0.316 0.000 0.994 56 Y CA -0.478 57.481 58.100 -0.235 0.000 1.031 56 Y CB 1.365 39.718 38.460 -0.179 0.000 1.246 56 Y HN 0.801 nan 8.280 nan 0.000 0.449 57 H N 4.511 122.804 119.070 -1.296 0.000 2.572 57 H HA 0.400 4.957 4.556 0.000 0.000 0.359 57 H C -1.918 172.662 175.328 -1.247 0.000 1.134 57 H CA -0.753 54.613 56.048 -1.136 0.000 1.187 57 H CB 1.677 30.600 29.762 -1.398 0.000 1.597 57 H HN 0.628 nan 8.280 nan 0.000 0.524 58 Y N 2.458 122.354 120.300 -0.674 0.000 2.338 58 Y HA 0.278 4.828 4.550 0.000 0.000 0.333 58 Y C -0.800 174.885 175.900 -0.360 0.000 0.968 58 Y CA -1.068 56.733 58.100 -0.498 0.000 1.123 58 Y CB 1.099 39.340 38.460 -0.365 0.000 1.165 58 Y HN 0.622 nan 8.280 nan 0.000 0.452 59 N N 4.688 122.843 118.700 -0.909 0.000 2.402 59 N HA 0.186 4.926 4.740 0.000 0.000 0.252 59 N C 0.456 175.280 175.510 -1.144 0.000 1.118 59 N CA 0.689 53.031 53.050 -1.181 0.000 0.945 59 N CB 1.532 39.524 38.487 -0.825 0.000 1.147 59 N HN 0.911 nan 8.380 nan 0.000 0.495 60 A N 4.192 126.509 122.820 -0.839 0.000 2.066 60 A HA -0.094 4.226 4.320 0.000 0.000 0.218 60 A C 1.689 179.073 177.584 -0.333 0.000 1.157 60 A CA 1.025 52.753 52.037 -0.515 0.000 0.670 60 A CB -0.133 18.790 19.000 -0.127 0.000 0.804 60 A HN 0.713 nan 8.150 nan 0.000 0.453 61 N N -0.166 118.333 118.700 -0.335 0.000 2.251 61 N HA -0.018 4.722 4.740 0.000 0.000 0.181 61 N C 1.513 176.902 175.510 -0.203 0.000 1.019 61 N CA 1.252 54.179 53.050 -0.205 0.000 0.862 61 N CB -0.101 38.287 38.487 -0.165 0.000 0.992 61 N HN 0.436 nan 8.380 nan 0.000 0.429 62 K N 0.627 120.864 120.400 -0.272 0.000 2.400 62 K HA 0.156 4.476 4.320 0.000 0.000 0.194 62 K C -0.301 176.181 176.600 -0.197 0.000 1.033 62 K CA 0.208 56.375 56.287 -0.200 0.000 1.021 62 K CB 0.306 32.700 32.500 -0.177 0.000 0.808 62 K HN 0.062 nan 8.250 nan 0.000 0.505 63 K N 1.544 121.753 120.400 -0.319 0.000 3.096 63 K HA -0.163 4.157 4.320 0.000 0.000 0.266 63 K C -0.389 176.144 176.600 -0.112 0.000 1.043 63 K CA 0.974 57.126 56.287 -0.225 0.000 0.758 63 K CB -2.203 30.293 32.500 -0.007 0.000 1.260 63 K HN 0.439 nan 8.250 nan 0.000 0.481 64 T N -2.637 111.770 114.554 -0.246 0.000 2.926 64 T HA 0.740 5.090 4.350 0.000 0.000 0.289 64 T C -0.124 174.520 174.700 -0.093 0.000 1.054 64 T CA -0.272 61.786 62.100 -0.070 0.000 1.015 64 T CB 2.377 71.221 68.868 -0.040 0.000 1.167 64 T HN 0.250 nan 8.240 nan 0.000 0.526 65 S N 0.219 115.929 115.700 0.017 0.000 2.588 65 S HA 0.887 5.357 4.470 0.000 0.000 0.275 65 S C -1.244 173.344 174.600 -0.020 0.000 1.130 65 S CA -1.108 57.013 58.200 -0.133 0.000 0.855 65 S CB 1.450 64.564 63.200 -0.145 0.000 1.116 65 S HN 1.306 nan 8.310 nan 0.000 0.472 66 F N -1.532 118.220 119.950 -0.329 0.000 2.631 66 F HA 0.855 5.382 4.527 0.000 0.000 0.308 66 F C -2.162 173.459 175.800 -0.298 0.000 1.097 66 F CA -1.420 56.472 58.000 -0.180 0.000 0.952 66 F CB 0.784 39.721 39.000 -0.105 0.000 1.307 66 F HN 0.594 nan 8.300 nan 0.000 0.450 67 Y N 0.916 121.294 120.300 0.130 0.000 2.462 67 Y HA 0.641 5.191 4.550 0.000 0.000 0.346 67 Y C -0.720 175.320 175.900 0.233 0.000 0.976 67 Y CA -0.920 57.194 58.100 0.023 0.000 1.044 67 Y CB 2.365 40.682 38.460 -0.238 0.000 1.230 67 Y HN 0.717 nan 8.280 nan 0.000 0.455 68 N N 1.454 120.433 118.700 0.466 0.000 2.357 68 N HA 0.638 5.378 4.740 0.000 0.000 0.284 68 N C -1.961 173.832 175.510 0.472 0.000 1.236 68 N CA -0.717 52.594 53.050 0.434 0.000 0.774 68 N CB 2.139 40.840 38.487 0.357 0.000 1.534 68 N HN 0.318 nan 8.380 nan 0.000 0.478 69 I N 0.973 121.779 120.570 0.393 0.000 2.436 69 I HA 0.508 4.678 4.170 0.000 0.000 0.289 69 I C 0.259 176.584 176.117 0.348 0.000 1.010 69 I CA -0.422 61.078 61.300 0.334 0.000 1.098 69 I CB 1.019 39.167 38.000 0.247 0.000 1.266 69 I HN 0.588 nan 8.210 nan 0.000 0.434 70 G N 4.362 113.385 108.800 0.372 0.000 2.417 70 G HA2 0.653 4.613 3.960 0.000 0.000 0.334 70 G HA3 0.653 4.613 3.960 0.000 0.000 0.334 70 G C -1.096 173.943 174.900 0.231 0.000 1.150 70 G CA -0.320 45.021 45.100 0.402 0.000 0.923 70 G HN 0.624 nan 8.290 nan 0.000 0.485 71 E N -0.011 120.276 120.200 0.145 0.000 2.321 71 E HA 0.602 4.952 4.350 0.000 0.000 0.281 71 E C -0.313 176.300 176.600 0.022 0.000 0.910 71 E CA -0.684 55.752 56.400 0.061 0.000 0.770 71 E CB 1.930 31.661 29.700 0.052 0.000 1.225 71 E HN 0.915 nan 8.360 nan 0.000 0.417 72 G N 2.586 111.382 108.800 -0.007 0.000 2.548 72 G HA2 0.316 4.276 3.960 0.000 0.000 0.301 72 G HA3 0.316 4.276 3.960 0.000 0.000 0.301 72 G C -1.438 173.461 174.900 -0.001 0.000 1.349 72 G CA -0.837 44.268 45.100 0.008 0.000 0.792 72 G HN 0.327 nan 8.290 nan 0.000 0.481 73 K N 0.127 120.548 120.400 0.034 0.000 2.172 73 K HA 0.411 4.731 4.320 0.000 0.000 0.276 73 K C -0.658 175.995 176.600 0.088 0.000 1.013 73 K CA -0.701 55.606 56.287 0.033 0.000 0.913 73 K CB 2.320 34.840 32.500 0.032 0.000 1.055 73 K HN 0.301 nan 8.250 nan 0.000 0.461 74 L N 3.757 125.019 121.223 0.067 0.000 2.477 74 L HA 0.008 4.348 4.340 0.000 0.000 0.272 74 L C 0.150 177.093 176.870 0.122 0.000 1.157 74 L CA 0.524 55.448 54.840 0.140 0.000 0.889 74 L CB 0.126 42.246 42.059 0.102 0.000 1.158 74 L HN 0.445 nan 8.230 nan 0.000 0.473 75 E N 2.526 122.813 120.200 0.145 0.000 2.415 75 E HA 0.004 4.354 4.350 0.000 0.000 0.262 75 E C 1.048 177.698 176.600 0.083 0.000 1.038 75 E CA 0.713 57.171 56.400 0.096 0.000 0.921 75 E CB 0.969 30.720 29.700 0.084 0.000 0.950 75 E HN 0.758 nan 8.360 nan 0.000 0.438 76 S N 0.529 116.264 115.700 0.059 0.000 2.470 76 S HA -0.113 4.357 4.470 0.000 0.000 0.225 76 S C 1.609 176.237 174.600 0.047 0.000 1.006 76 S CA 0.829 59.059 58.200 0.051 0.000 0.934 76 S CB -0.013 63.210 63.200 0.037 0.000 0.778 76 S HN 0.410 nan 8.310 nan 0.000 0.517 77 S N 0.350 116.076 115.700 0.043 0.000 2.528 77 S HA 0.558 5.028 4.470 0.000 0.000 0.219 77 S C 0.925 175.546 174.600 0.034 0.000 0.985 77 S CA 0.165 58.385 58.200 0.033 0.000 0.914 77 S CB -0.093 63.122 63.200 0.025 0.000 0.776 77 S HN 1.057 nan 8.310 nan 0.000 0.526 78 G N 0.384 109.213 108.800 0.047 0.000 2.315 78 G HA2 0.326 4.286 3.960 0.000 0.000 0.294 78 G HA3 0.326 4.286 3.960 0.000 0.000 0.294 78 G C -1.832 173.106 174.900 0.064 0.000 1.300 78 G CA -0.685 44.441 45.100 0.044 0.000 0.843 78 G HN 0.250 nan 8.290 nan 0.000 0.527 79 L N 1.633 122.882 121.223 0.042 0.000 2.387 79 L HA 0.609 4.949 4.340 0.000 0.000 0.267 79 L C 0.036 176.909 176.870 0.005 0.000 1.197 79 L CA 0.407 55.280 54.840 0.055 0.000 1.070 79 L CB -0.523 41.528 42.059 -0.013 0.000 1.349 79 L HN 0.767 nan 8.230 nan 0.000 0.422 80 Q N 4.560 124.417 119.800 0.094 0.000 2.391 80 Q HA 0.508 4.848 4.340 0.000 0.000 0.279 80 Q C -2.142 173.969 176.000 0.184 0.000 1.028 80 Q CA -0.687 55.120 55.803 0.005 0.000 0.836 80 Q CB 2.632 31.358 28.738 -0.021 0.000 1.414 80 Q HN 0.502 nan 8.270 nan 0.000 0.397 81 Y N -1.920 118.415 120.300 0.059 0.000 2.552 81 Y HA 0.630 5.180 4.550 -0.000 0.000 0.337 81 Y C -1.222 174.664 175.900 -0.024 0.000 1.094 81 Y CA -0.976 57.152 58.100 0.046 0.000 1.028 81 Y CB 1.856 40.378 38.460 0.104 0.000 1.321 81 Y HN 0.325 nan 8.280 nan 0.000 0.456 82 T N 2.679 117.292 114.554 0.099 0.000 2.772 82 T HA 0.785 5.135 4.350 0.000 0.000 0.288 82 T C -0.406 174.258 174.700 -0.059 0.000 0.994 82 T CA -0.426 61.657 62.100 -0.030 0.000 0.951 82 T CB 0.732 69.594 68.868 -0.010 0.000 0.933 82 T HN 0.925 nan 8.240 nan 0.000 0.447 83 A N 3.886 126.545 122.820 -0.269 0.000 2.340 83 A HA 0.775 5.095 4.320 0.000 0.000 0.331 83 A C -0.098 177.413 177.584 -0.121 0.000 1.140 83 A CA -0.913 50.970 52.037 -0.256 0.000 0.801 83 A CB 0.968 19.678 19.000 -0.482 0.000 1.234 83 A HN 0.575 nan 8.150 nan 0.000 0.469 84 K N 0.686 121.097 120.400 0.019 0.000 2.098 84 K HA 0.485 4.805 4.320 0.000 0.000 0.261 84 K C -1.458 175.278 176.600 0.227 0.000 0.987 84 K CA -0.064 56.268 56.287 0.075 0.000 0.916 84 K CB 1.310 33.807 32.500 -0.005 0.000 1.039 84 K HN 0.723 nan 8.250 nan 0.000 0.455 85 Y N -1.186 119.205 120.300 0.151 0.000 2.421 85 Y HA 0.440 4.990 4.550 0.000 0.000 0.339 85 Y C -0.432 175.556 175.900 0.146 0.000 0.996 85 Y CA -1.338 56.888 58.100 0.210 0.000 1.046 85 Y CB 1.092 39.747 38.460 0.325 0.000 1.226 85 Y HN 0.446 nan 8.280 nan 0.000 0.445 86 K N 0.801 121.354 120.400 0.256 0.000 2.139 86 K HA 0.730 5.050 4.320 0.000 0.000 0.243 86 K C -0.670 176.085 176.600 0.259 0.000 0.983 86 K CA -0.698 55.696 56.287 0.178 0.000 0.890 86 K CB 1.806 34.384 32.500 0.131 0.000 1.090 86 K HN 0.796 nan 8.250 nan 0.000 0.445 87 T N -1.364 113.310 114.554 0.200 0.000 2.829 87 T HA 0.487 4.837 4.350 0.000 0.000 0.282 87 T C 0.134 174.953 174.700 0.198 0.000 0.990 87 T CA -0.715 61.517 62.100 0.220 0.000 1.028 87 T CB 0.993 69.958 68.868 0.162 0.000 0.951 87 T HN 0.605 nan 8.240 nan 0.000 0.460 88 V N 0.313 120.374 119.914 0.245 0.000 3.102 88 V HA 0.823 4.943 4.120 0.000 0.000 0.312 88 V C -0.619 175.564 176.094 0.148 0.000 1.135 88 V CA -1.249 61.172 62.300 0.200 0.000 1.022 88 V CB 1.848 33.828 31.823 0.261 0.000 1.056 88 V HN 1.044 nan 8.190 nan 0.000 0.436 89 D N 0.976 121.403 120.400 0.045 0.000 2.478 89 D HA 0.226 4.866 4.640 0.000 0.000 0.269 89 D C 0.977 177.024 176.300 -0.422 0.000 1.232 89 D CA -0.136 53.801 54.000 -0.104 0.000 1.059 89 D CB 0.800 41.579 40.800 -0.035 0.000 1.104 89 D HN 0.837 nan 8.370 nan 0.000 0.566 90 K N -0.672 119.329 120.400 -0.666 0.000 2.362 90 K HA -0.071 4.249 4.320 0.000 0.000 0.200 90 K C 0.905 177.402 176.600 -0.172 0.000 1.046 90 K CA 0.759 56.531 56.287 -0.860 0.000 0.952 90 K CB -0.059 32.139 32.500 -0.504 0.000 0.753 90 K HN 0.144 nan 8.250 nan 0.000 0.466 91 K N 1.130 121.484 120.400 -0.076 0.000 2.417 91 K HA 0.091 4.411 4.320 0.000 0.000 0.196 91 K C -0.281 176.352 176.600 0.054 0.000 1.023 91 K CA 0.127 56.422 56.287 0.013 0.000 1.122 91 K CB 0.372 32.873 32.500 0.001 0.000 0.850 91 K HN 0.230 nan 8.250 nan 0.000 0.521 92 K N -0.993 119.474 120.400 0.111 0.000 3.446 92 K HA -0.164 4.156 4.320 0.000 0.000 0.312 92 K C 0.002 176.660 176.600 0.096 0.000 1.329 92 K CA 0.699 57.077 56.287 0.153 0.000 0.935 92 K CB -1.990 30.559 32.500 0.081 0.000 1.281 92 K HN 0.280 nan 8.250 nan 0.000 0.457 93 A N 1.145 124.004 122.820 0.065 0.000 2.388 93 A HA 0.445 4.765 4.320 0.000 0.000 0.257 93 A C 0.630 178.257 177.584 0.071 0.000 1.095 93 A CA -0.381 51.689 52.037 0.055 0.000 0.791 93 A CB 0.653 19.674 19.000 0.036 0.000 1.029 93 A HN 0.104 nan 8.150 nan 0.000 0.489 94 V N 4.140 124.094 119.914 0.067 0.000 2.508 94 V HA 0.059 4.179 4.120 0.000 0.000 0.281 94 V C 1.132 177.264 176.094 0.063 0.000 1.041 94 V CA 0.296 62.641 62.300 0.076 0.000 1.016 94 V CB 0.565 32.427 31.823 0.065 0.000 0.984 94 V HN 0.864 nan 8.190 nan 0.000 0.478 95 L N 3.190 124.458 121.223 0.075 0.000 2.286 95 L HA 0.323 4.663 4.340 0.000 0.000 0.203 95 L C 0.989 177.889 176.870 0.049 0.000 1.068 95 L CA 0.657 55.533 54.840 0.061 0.000 0.811 95 L CB 0.099 42.202 42.059 0.073 0.000 0.989 95 L HN 0.510 nan 8.230 nan 0.000 0.467 96 K N 0.307 120.741 120.400 0.057 0.000 2.535 96 K HA 0.229 4.549 4.320 0.000 0.000 0.250 96 K C -0.758 175.865 176.600 0.038 0.000 0.948 96 K CA -0.560 55.749 56.287 0.036 0.000 0.796 96 K CB 2.000 34.516 32.500 0.028 0.000 1.216 96 K HN -0.190 nan 8.250 nan 0.000 0.432 97 E N 1.126 121.337 120.200 0.019 0.000 2.409 97 E HA 0.112 4.462 4.350 0.000 0.000 0.257 97 E C -0.213 176.376 176.600 -0.020 0.000 1.150 97 E CA -0.081 56.326 56.400 0.011 0.000 0.942 97 E CB 0.667 30.369 29.700 0.004 0.000 0.979 97 E HN 0.715 nan 8.360 nan 0.000 0.447 98 A N 1.752 124.550 122.820 -0.036 0.000 2.531 98 A HA -0.058 4.262 4.320 0.000 0.000 0.236 98 A C 0.258 177.764 177.584 -0.130 0.000 1.062 98 A CA -0.066 51.901 52.037 -0.118 0.000 0.760 98 A CB 0.059 18.996 19.000 -0.105 0.000 0.995 98 A HN 0.445 nan 8.150 nan 0.000 0.501 99 D N 1.825 122.105 120.400 -0.199 0.000 2.336 99 D HA 0.095 4.736 4.640 0.000 0.000 0.249 99 D C 0.833 177.044 176.300 -0.149 0.000 1.213 99 D CA -0.195 53.715 54.000 -0.150 0.000 0.870 99 D CB 0.635 41.346 40.800 -0.148 0.000 1.076 99 D HN 0.495 nan 8.370 nan 0.000 0.483 100 E N 2.970 123.116 120.200 -0.091 0.000 2.333 100 E HA -0.141 4.209 4.350 0.000 0.000 0.198 100 E C 1.093 177.659 176.600 -0.057 0.000 1.007 100 E CA 0.705 57.064 56.400 -0.069 0.000 0.845 100 E CB 0.201 29.876 29.700 -0.043 0.000 0.766 100 E HN 0.600 nan 8.360 nan 0.000 0.507 101 K N 0.425 120.792 120.400 -0.056 0.000 2.432 101 K HA 0.044 4.364 4.320 0.000 0.000 0.196 101 K C 0.555 177.139 176.600 -0.026 0.000 1.038 101 K CA 0.194 56.460 56.287 -0.034 0.000 0.986 101 K CB 0.064 32.548 32.500 -0.027 0.000 0.782 101 K HN 0.119 nan 8.250 nan 0.000 0.485 102 N N 0.686 119.348 118.700 -0.063 0.000 2.417 102 N HA 0.234 4.974 4.740 0.000 0.000 0.300 102 N C -0.940 174.594 175.510 0.040 0.000 1.102 102 N CA -0.502 52.537 53.050 -0.019 0.000 0.886 102 N CB 1.725 40.137 38.487 -0.124 0.000 1.203 102 N HN -0.030 nan 8.380 nan 0.000 0.496 103 S N 0.075 115.920 115.700 0.242 0.000 2.611 103 S HA 0.504 4.974 4.470 0.000 0.000 0.268 103 S C -1.737 173.087 174.600 0.373 0.000 1.156 103 S CA -0.997 57.371 58.200 0.280 0.000 0.817 103 S CB 0.974 64.230 63.200 0.092 0.000 1.122 103 S HN 0.626 nan 8.310 nan 0.000 0.466 104 Y N -1.327 119.079 120.300 0.178 0.000 2.512 104 Y HA 0.835 5.385 4.550 0.000 0.000 0.348 104 Y C -0.796 175.108 175.900 0.007 0.000 0.990 104 Y CA -0.971 57.147 58.100 0.030 0.000 1.033 104 Y CB 1.472 39.885 38.460 -0.078 0.000 1.259 104 Y HN 0.617 nan 8.280 nan 0.000 0.461 105 T N 5.413 120.008 114.554 0.068 0.000 2.756 105 T HA 0.436 4.786 4.350 0.000 0.000 0.290 105 T C -0.969 173.691 174.700 -0.067 0.000 0.985 105 T CA -0.461 61.617 62.100 -0.038 0.000 0.955 105 T CB 0.620 69.479 68.868 -0.015 0.000 0.930 105 T HN 0.774 nan 8.240 nan 0.000 0.451 106 L N 3.932 125.010 121.223 -0.242 0.000 2.296 106 L HA 0.586 4.926 4.340 0.000 0.000 0.286 106 L C -0.504 176.123 176.870 -0.404 0.000 1.023 106 L CA -0.260 54.369 54.840 -0.351 0.000 0.812 106 L CB 1.113 42.876 42.059 -0.494 0.000 1.223 106 L HN 0.555 nan 8.230 nan 0.000 0.421 107 T N 4.179 118.602 114.554 -0.218 0.000 2.791 107 T HA 0.362 4.712 4.350 0.000 0.000 0.288 107 T C -0.363 174.229 174.700 -0.179 0.000 0.999 107 T CA -0.378 61.623 62.100 -0.166 0.000 0.952 107 T CB 1.517 70.347 68.868 -0.062 0.000 0.938 107 T HN 0.270 nan 8.240 nan 0.000 0.444 108 V N 5.512 125.272 119.914 -0.257 0.000 2.455 108 V HA 0.214 4.334 4.120 0.000 0.000 0.273 108 V C 1.074 177.080 176.094 -0.147 0.000 1.045 108 V CA -0.120 62.003 62.300 -0.295 0.000 0.976 108 V CB 0.703 32.206 31.823 -0.534 0.000 0.993 108 V HN 0.861 nan 8.190 nan 0.000 0.475 109 L N 2.498 123.669 121.223 -0.087 0.000 2.408 109 L HA 0.390 4.730 4.340 0.000 0.000 0.215 109 L C 0.669 177.517 176.870 -0.037 0.000 1.081 109 L CA 0.491 55.312 54.840 -0.031 0.000 0.840 109 L CB 0.316 42.395 42.059 0.033 0.000 1.002 109 L HN 0.682 nan 8.230 nan 0.000 0.468 110 E N -0.236 119.930 120.200 -0.057 0.000 2.380 110 E HA 0.687 5.037 4.350 0.000 0.000 0.281 110 E C -1.821 174.749 176.600 -0.051 0.000 0.999 110 E CA -0.352 56.024 56.400 -0.040 0.000 0.800 110 E CB 2.102 31.784 29.700 -0.032 0.000 1.228 110 E HN 0.038 nan 8.360 nan 0.000 0.436 111 A N 2.964 125.783 122.820 -0.001 0.000 2.513 111 A HA 0.698 5.018 4.320 0.000 0.000 0.296 111 A C -1.580 176.065 177.584 0.102 0.000 1.052 111 A CA -0.363 51.704 52.037 0.050 0.000 0.714 111 A CB 1.042 20.117 19.000 0.124 0.000 1.279 111 A HN 0.677 nan 8.150 nan 0.000 0.397 112 D N -0.037 120.448 120.400 0.142 0.000 2.837 112 D HA 0.381 5.021 4.640 0.000 0.000 0.294 112 D C -0.231 176.204 176.300 0.224 0.000 1.158 112 D CA -0.323 53.767 54.000 0.150 0.000 1.073 112 D CB 0.161 41.018 40.800 0.096 0.000 1.419 112 D HN 0.122 nan 8.370 nan 0.000 0.584 113 D N -1.083 119.426 120.400 0.180 0.000 2.310 113 D HA -0.059 4.581 4.640 0.000 0.000 0.212 113 D C 1.394 177.863 176.300 0.282 0.000 0.965 113 D CA 1.618 55.741 54.000 0.205 0.000 0.879 113 D CB 0.089 40.961 40.800 0.120 0.000 0.921 113 D HN 0.409 nan 8.370 nan 0.000 0.510 114 S N -1.765 114.080 115.700 0.242 0.000 2.524 114 S HA 0.224 4.694 4.470 0.000 0.000 0.222 114 S C 0.773 175.510 174.600 0.228 0.000 1.040 114 S CA -0.333 58.013 58.200 0.243 0.000 0.915 114 S CB 0.991 64.283 63.200 0.153 0.000 0.831 114 S HN -0.077 nan 8.310 nan 0.000 0.492 115 S N 0.036 115.881 115.700 0.242 0.000 2.607 115 S HA 0.905 5.375 4.470 0.000 0.000 0.273 115 S C -0.977 173.563 174.600 -0.101 0.000 1.148 115 S CA -0.362 57.910 58.200 0.120 0.000 0.833 115 S CB 1.806 65.038 63.200 0.054 0.000 1.130 115 S HN 0.909 nan 8.310 nan 0.000 0.470 116 A N 0.552 123.165 122.820 -0.345 0.000 2.599 116 A HA 0.856 5.176 4.320 0.000 0.000 0.290 116 A C -2.309 175.136 177.584 -0.231 0.000 1.101 116 A CA -0.588 51.221 52.037 -0.381 0.000 0.674 116 A CB 1.301 19.841 19.000 -0.767 0.000 1.277 116 A HN 0.797 nan 8.150 nan 0.000 0.419 117 L N 1.125 122.263 121.223 -0.141 0.000 2.381 117 L HA 0.813 5.153 4.340 0.000 0.000 0.274 117 L C -0.687 176.171 176.870 -0.019 0.000 0.988 117 L CA -0.470 54.349 54.840 -0.034 0.000 0.824 117 L CB 1.801 43.863 42.059 0.006 0.000 1.263 117 L HN 1.449 nan 8.230 nan 0.000 0.410 118 V N 1.452 121.392 119.914 0.043 0.000 3.078 118 V HA 0.651 4.771 4.120 0.000 0.000 0.311 118 V C -1.358 174.787 176.094 0.086 0.000 1.138 118 V CA -0.563 61.745 62.300 0.013 0.000 1.007 118 V CB 1.878 33.671 31.823 -0.049 0.000 1.045 118 V HN 0.975 nan 8.190 nan 0.000 0.432 119 H N 2.893 121.889 119.070 -0.123 0.000 2.489 119 H HA 0.737 5.293 4.556 0.000 0.000 0.343 119 H C -1.820 173.356 175.328 -0.253 0.000 1.086 119 H CA -0.713 55.157 56.048 -0.298 0.000 1.198 119 H CB 1.898 31.394 29.762 -0.443 0.000 1.490 119 H HN 0.725 nan 8.280 nan 0.000 0.504 120 I N 4.772 124.880 120.570 -0.771 0.000 2.466 120 I HA 0.157 4.327 4.170 0.000 0.000 0.289 120 I C -0.436 175.314 176.117 -0.612 0.000 1.026 120 I CA -0.537 60.454 61.300 -0.515 0.000 1.078 120 I CB 1.603 39.378 38.000 -0.375 0.000 1.249 120 I HN 0.488 nan 8.210 nan 0.000 0.429 121 c N 7.319 125.727 118.600 -0.320 0.000 2.319 121 c HA 0.775 5.345 4.570 0.000 0.000 0.323 121 c C -0.217 173.842 174.090 -0.052 0.000 1.277 121 c CA -0.377 55.849 56.329 -0.171 0.000 1.517 121 c CB 0.261 42.751 42.510 -0.033 0.000 2.206 121 c HN 0.598 nan 8.230 nan 0.000 0.486 122 V N 7.788 127.660 119.914 -0.069 0.000 2.427 122 V HA 0.567 4.687 4.120 0.000 0.000 0.286 122 V C 0.118 176.228 176.094 0.027 0.000 1.034 122 V CA -0.319 61.977 62.300 -0.007 0.000 0.893 122 V CB 1.254 33.008 31.823 -0.115 0.000 0.982 122 V HN 0.840 nan 8.190 nan 0.000 0.452 123 R N 3.376 123.931 120.500 0.093 0.000 2.480 123 R HA 0.520 4.860 4.340 0.000 0.000 0.306 123 R C -0.818 175.542 176.300 0.101 0.000 0.958 123 R CA -0.574 55.570 56.100 0.073 0.000 0.861 123 R CB 2.254 32.592 30.300 0.063 0.000 1.171 123 R HN 0.699 nan 8.270 nan 0.000 0.445 124 E N 2.196 122.433 120.200 0.062 0.000 2.173 124 E HA 0.220 4.570 4.350 0.000 0.000 0.249 124 E C 0.509 177.123 176.600 0.023 0.000 0.923 124 E CA -0.270 56.161 56.400 0.051 0.000 0.754 124 E CB 1.415 31.137 29.700 0.037 0.000 1.177 124 E HN 0.893 nan 8.360 nan 0.000 0.430 125 G N 2.533 111.344 108.800 0.019 0.000 2.629 125 G HA2 -0.407 3.553 3.960 0.000 0.000 0.313 125 G HA3 -0.407 3.553 3.960 0.000 0.000 0.313 125 G C 1.002 175.909 174.900 0.011 0.000 1.217 125 G CA 0.431 45.536 45.100 0.009 0.000 0.994 125 G HN 0.472 nan 8.290 nan 0.000 0.549 126 S N 1.050 116.753 115.700 0.006 0.000 2.603 126 S HA 0.154 4.624 4.470 0.000 0.000 0.220 126 S C 0.982 175.585 174.600 0.005 0.000 0.967 126 S CA 1.062 59.265 58.200 0.005 0.000 0.920 126 S CB 0.037 63.238 63.200 0.002 0.000 0.773 126 S HN 0.637 nan 8.310 nan 0.000 0.529 127 K N 2.332 122.735 120.400 0.005 0.000 2.211 127 K HA 0.147 4.467 4.320 0.000 0.000 0.275 127 K C -1.546 175.057 176.600 0.005 0.000 1.024 127 K CA -0.458 55.830 56.287 0.002 0.000 0.887 127 K CB 0.570 33.069 32.500 -0.002 0.000 1.084 127 K HN -0.100 nan 8.250 nan 0.000 0.463 128 D N 4.694 125.094 120.400 0.001 0.000 2.339 128 D HA -0.013 4.627 4.640 0.000 0.000 0.256 128 D C 1.107 177.397 176.300 -0.016 0.000 1.214 128 D CA -0.229 53.769 54.000 -0.003 0.000 0.877 128 D CB 1.255 42.053 40.800 -0.004 0.000 1.111 128 D HN 0.388 nan 8.370 nan 0.000 0.478 129 L N 2.909 124.118 121.223 -0.023 0.000 2.046 129 L HA 0.104 4.444 4.340 0.000 0.000 0.208 129 L C 0.958 177.791 176.870 -0.061 0.000 1.077 129 L CA 1.757 56.569 54.840 -0.047 0.000 0.747 129 L CB -0.729 41.291 42.059 -0.064 0.000 0.896 129 L HN 0.629 nan 8.230 nan 0.000 0.432 130 G N -1.445 107.314 108.800 -0.068 0.000 2.352 130 G HA2 0.314 4.274 3.960 0.000 0.000 0.302 130 G HA3 0.314 4.274 3.960 0.000 0.000 0.302 130 G C -2.072 172.758 174.900 -0.118 0.000 1.370 130 G CA -0.214 44.842 45.100 -0.074 0.000 0.918 130 G HN 0.356 nan 8.290 nan 0.000 0.610 131 D N -1.496 118.832 120.400 -0.121 0.000 2.350 131 D HA 0.730 5.370 4.640 0.000 0.000 0.238 131 D C -0.018 176.153 176.300 -0.216 0.000 0.989 131 D CA -0.624 53.232 54.000 -0.240 0.000 0.921 131 D CB 1.869 42.532 40.800 -0.228 0.000 1.297 131 D HN 1.566 nan 8.370 nan 0.000 0.490 132 V N -1.794 117.915 119.914 -0.342 0.000 2.851 132 V HA 0.563 4.683 4.120 0.000 0.000 0.307 132 V C -1.767 174.187 176.094 -0.233 0.000 1.129 132 V CA -0.930 61.265 62.300 -0.175 0.000 0.932 132 V CB 1.108 32.850 31.823 -0.135 0.000 1.024 132 V HN 0.539 nan 8.190 nan 0.000 0.426 133 Y N 2.818 123.108 120.300 -0.017 0.000 2.308 133 Y HA 0.720 5.270 4.550 0.000 0.000 0.329 133 Y C 1.058 177.082 175.900 0.205 0.000 1.111 133 Y CA 0.209 58.370 58.100 0.100 0.000 1.179 133 Y CB 2.042 40.594 38.460 0.153 0.000 1.201 133 Y HN 0.916 nan 8.280 nan 0.000 0.483 134 T N -0.029 114.744 114.554 0.365 0.000 2.841 134 T HA 0.600 4.950 4.350 0.000 0.000 0.285 134 T C -0.936 173.945 174.700 0.301 0.000 0.991 134 T CA -0.889 61.427 62.100 0.359 0.000 0.966 134 T CB 0.722 69.722 68.868 0.221 0.000 0.962 134 T HN 0.295 nan 8.240 nan 0.000 0.438 135 V N 4.959 125.067 119.914 0.323 0.000 2.530 135 V HA 0.427 4.547 4.120 0.000 0.000 0.282 135 V C 0.090 176.290 176.094 0.177 0.000 1.048 135 V CA -0.498 61.898 62.300 0.160 0.000 0.997 135 V CB 0.604 32.472 31.823 0.075 0.000 0.987 135 V HN 0.790 nan 8.190 nan 0.000 0.477 136 L N 4.981 126.233 121.223 0.048 0.000 2.354 136 L HA 0.821 5.161 4.340 0.000 0.000 0.269 136 L C 0.054 177.001 176.870 0.127 0.000 1.005 136 L CA -0.425 54.450 54.840 0.059 0.000 0.819 136 L CB 2.452 44.314 42.059 -0.329 0.000 1.311 136 L HN 0.781 nan 8.230 nan 0.000 0.423 137 T N -4.263 110.492 114.554 0.336 0.000 2.896 137 T HA 0.380 4.730 4.350 0.000 0.000 0.297 137 T C 0.461 175.394 174.700 0.388 0.000 1.108 137 T CA -0.734 61.572 62.100 0.344 0.000 1.004 137 T CB 1.634 70.630 68.868 0.212 0.000 1.159 137 T HN 0.477 nan 8.240 nan 0.000 0.499 138 H N 0.174 119.399 119.070 0.258 0.000 2.470 138 H HA 0.173 4.729 4.556 0.000 0.000 0.289 138 H C 0.409 175.827 175.328 0.149 0.000 1.033 138 H CA 0.784 56.836 56.048 0.007 0.000 1.331 138 H CB 0.385 30.026 29.762 -0.201 0.000 1.414 138 H HN 0.461 nan 8.280 nan 0.000 0.545 139 Q N 1.354 121.279 119.800 0.208 0.000 2.282 139 Q HA 0.203 4.543 4.340 0.000 0.000 0.260 139 Q C 0.131 175.968 176.000 -0.271 0.000 0.964 139 Q CA -0.546 55.254 55.803 -0.004 0.000 0.880 139 Q CB 2.484 31.213 28.738 -0.016 0.000 1.286 139 Q HN 0.174 nan 8.270 nan 0.000 0.445 140 K N 2.109 122.003 120.400 -0.842 0.000 2.489 140 K HA -0.098 4.222 4.320 0.000 0.000 0.278 140 K C -0.543 175.829 176.600 -0.381 0.000 1.000 140 K CA 0.341 55.999 56.287 -1.048 0.000 1.012 140 K CB 0.283 32.145 32.500 -1.063 0.000 0.903 140 K HN 0.478 nan 8.250 nan 0.000 0.485 141 D N 0.255 120.526 120.400 -0.215 0.000 3.012 141 D HA -0.207 4.433 4.640 0.000 0.000 0.222 141 D C -0.394 175.881 176.300 -0.042 0.000 1.167 141 D CA 1.344 55.296 54.000 -0.080 0.000 0.854 141 D CB -1.368 39.394 40.800 -0.063 0.000 1.107 141 D HN 0.652 nan 8.370 nan 0.000 0.421 142 A N -0.145 122.658 122.820 -0.027 0.000 2.272 142 A HA 0.426 4.746 4.320 0.000 0.000 0.275 142 A C 0.658 178.277 177.584 0.059 0.000 1.096 142 A CA -0.128 51.918 52.037 0.016 0.000 0.822 142 A CB 0.770 19.789 19.000 0.032 0.000 1.088 142 A HN -0.042 nan 8.150 nan 0.000 0.495 143 E N 0.952 121.187 120.200 0.058 0.000 2.200 143 E HA 0.378 4.728 4.350 0.000 0.000 0.283 143 E C -2.333 174.308 176.600 0.069 0.000 1.015 143 E CA -1.726 54.718 56.400 0.072 0.000 0.819 143 E CB 0.798 30.525 29.700 0.045 0.000 1.081 143 E HN 0.308 nan 8.360 nan 0.000 0.397 144 P HA -0.023 nan 4.420 nan 0.000 0.269 144 P C -0.179 177.123 177.300 0.004 0.000 1.209 144 P CA -0.149 62.971 63.100 0.033 0.000 0.776 144 P CB 0.440 32.129 31.700 -0.018 0.000 0.876 145 S N 1.385 117.092 115.700 0.011 0.000 2.576 145 S HA 0.234 4.704 4.470 0.000 0.000 0.272 145 S C 1.530 176.116 174.600 -0.022 0.000 1.352 145 S CA 0.000 58.204 58.200 0.006 0.000 1.021 145 S CB 0.330 63.544 63.200 0.023 0.000 0.887 145 S HN 0.521 nan 8.310 nan 0.000 0.542 146 A N 1.836 124.645 122.820 -0.018 0.000 1.948 146 A HA -0.174 4.147 4.320 0.000 0.000 0.220 146 A C 2.189 179.754 177.584 -0.033 0.000 1.177 146 A CA 2.022 54.041 52.037 -0.030 0.000 0.636 146 A CB -0.963 18.025 19.000 -0.020 0.000 0.815 146 A HN 0.979 nan 8.150 nan 0.000 0.449 147 K N -0.513 119.875 120.400 -0.019 0.000 2.057 147 K HA -0.078 4.242 4.320 0.000 0.000 0.207 147 K C 1.759 178.339 176.600 -0.033 0.000 1.049 147 K CA 1.598 57.875 56.287 -0.018 0.000 0.931 147 K CB -0.241 32.259 32.500 0.000 0.000 0.714 147 K HN 0.221 nan 8.250 nan 0.000 0.440 148 V N 1.718 121.609 119.914 -0.039 0.000 2.427 148 V HA -0.191 3.929 4.120 0.000 0.000 0.248 148 V C 2.058 178.091 176.094 -0.101 0.000 1.051 148 V CA 1.675 63.938 62.300 -0.063 0.000 1.048 148 V CB -0.331 31.457 31.823 -0.059 0.000 0.666 148 V HN 0.337 nan 8.190 nan 0.000 0.456 149 K N -0.163 120.169 120.400 -0.113 0.000 2.097 149 K HA -0.153 4.167 4.320 0.000 0.000 0.206 149 K C 2.483 179.008 176.600 -0.125 0.000 1.049 149 K CA 1.525 57.718 56.287 -0.157 0.000 0.933 149 K CB -0.324 32.089 32.500 -0.146 0.000 0.717 149 K HN 0.395 nan 8.250 nan 0.000 0.442 150 S N 0.803 116.453 115.700 -0.084 0.000 2.368 150 S HA -0.147 4.323 4.470 0.000 0.000 0.225 150 S C 2.075 176.636 174.600 -0.064 0.000 1.030 150 S CA 1.225 59.386 58.200 -0.066 0.000 0.999 150 S CB -0.173 63.000 63.200 -0.044 0.000 0.844 150 S HN 0.377 nan 8.310 nan 0.000 0.459 151 A N 0.737 123.520 122.820 -0.061 0.000 1.978 151 A HA -0.015 4.305 4.320 0.000 0.000 0.220 151 A C 2.287 179.834 177.584 -0.061 0.000 1.170 151 A CA 1.701 53.709 52.037 -0.049 0.000 0.636 151 A CB -0.945 18.033 19.000 -0.038 0.000 0.810 151 A HN 0.455 nan 8.150 nan 0.000 0.448 152 V N -0.380 119.473 119.914 -0.102 0.000 2.261 152 V HA -0.251 3.869 4.120 0.000 0.000 0.246 152 V C 2.761 178.796 176.094 -0.098 0.000 1.047 152 V CA 2.563 64.787 62.300 -0.126 0.000 1.015 152 V CB -1.301 30.360 31.823 -0.270 0.000 0.642 152 V HN 0.607 nan 8.190 nan 0.000 0.446 153 T N -0.740 113.757 114.554 -0.095 0.000 2.746 153 T HA -0.208 4.142 4.350 0.000 0.000 0.267 153 T C 1.864 176.531 174.700 -0.055 0.000 1.039 153 T CA 1.273 63.331 62.100 -0.069 0.000 1.142 153 T CB -0.275 68.555 68.868 -0.064 0.000 0.866 153 T HN 0.382 nan 8.240 nan 0.000 0.444 154 Q N 0.579 120.349 119.800 -0.049 0.000 2.436 154 Q HA 0.237 4.577 4.340 0.000 0.000 0.209 154 Q C 2.187 178.167 176.000 -0.033 0.000 0.965 154 Q CA 0.540 56.322 55.803 -0.036 0.000 0.910 154 Q CB -0.439 28.282 28.738 -0.029 0.000 0.980 154 Q HN 0.567 nan 8.270 nan 0.000 0.491 155 A N -0.115 122.678 122.820 -0.045 0.000 2.238 155 A HA 0.349 4.669 4.320 0.000 0.000 0.208 155 A C 1.403 178.941 177.584 -0.077 0.000 1.177 155 A CA 0.830 52.837 52.037 -0.050 0.000 0.804 155 A CB -0.249 18.708 19.000 -0.070 0.000 0.823 155 A HN 0.377 nan 8.150 nan 0.000 0.482 156 G N -1.530 107.231 108.800 -0.065 0.000 2.132 156 G HA2 -0.195 3.765 3.960 0.000 0.000 0.234 156 G HA3 -0.195 3.765 3.960 0.000 0.000 0.234 156 G C -0.016 174.841 174.900 -0.072 0.000 0.989 156 G CA 0.416 45.482 45.100 -0.057 0.000 0.676 156 G HN 0.470 nan 8.290 nan 0.000 0.522 157 L N -0.786 120.387 121.223 -0.084 0.000 2.286 157 L HA 0.777 5.117 4.340 0.000 0.000 0.265 157 L C -0.008 176.867 176.870 0.008 0.000 1.012 157 L CA -1.217 53.593 54.840 -0.050 0.000 0.818 157 L CB 1.574 43.593 42.059 -0.065 0.000 1.337 157 L HN -0.061 nan 8.230 nan 0.000 0.438 158 Q N 1.199 121.043 119.800 0.073 0.000 2.310 158 Q HA 0.227 4.567 4.340 0.000 0.000 0.270 158 Q C 0.316 176.393 176.000 0.127 0.000 1.025 158 Q CA -0.551 55.282 55.803 0.049 0.000 0.772 158 Q CB 2.684 31.438 28.738 0.026 0.000 1.253 158 Q HN 0.511 nan 8.270 nan 0.000 0.450 159 L N 3.203 124.395 121.223 -0.051 0.000 2.187 159 L HA -0.215 4.125 4.340 0.000 0.000 0.213 159 L C 1.936 178.812 176.870 0.009 0.000 1.100 159 L CA 2.394 57.103 54.840 -0.218 0.000 0.765 159 L CB -0.373 41.461 42.059 -0.375 0.000 0.904 159 L HN 0.727 nan 8.230 nan 0.000 0.437 160 S N -1.817 113.900 115.700 0.028 0.000 2.440 160 S HA -0.199 4.271 4.470 0.000 0.000 0.238 160 S C 1.706 176.361 174.600 0.091 0.000 1.010 160 S CA 0.990 59.219 58.200 0.048 0.000 0.972 160 S CB -0.471 62.742 63.200 0.022 0.000 0.774 160 S HN 0.594 nan 8.310 nan 0.000 0.501 161 Q N -0.137 119.752 119.800 0.148 0.000 2.408 161 Q HA 0.349 4.689 4.340 0.000 0.000 0.205 161 Q C -0.275 175.782 176.000 0.096 0.000 0.919 161 Q CA 0.058 55.918 55.803 0.094 0.000 0.932 161 Q CB -0.228 28.537 28.738 0.044 0.000 1.058 161 Q HN 0.561 nan 8.270 nan 0.000 0.517 162 F N 0.465 120.380 119.950 -0.058 0.000 2.450 162 F HA 0.078 4.605 4.527 0.000 0.000 0.339 162 F C 0.797 176.507 175.800 -0.151 0.000 1.146 162 F CA -0.838 57.111 58.000 -0.086 0.000 1.267 162 F CB 0.457 39.461 39.000 0.007 0.000 1.178 162 F HN -0.343 nan 8.300 nan 0.000 0.585 163 V N 2.157 121.927 119.914 -0.240 0.000 2.461 163 V HA 0.423 4.543 4.120 0.000 0.000 0.275 163 V C 0.587 176.553 176.094 -0.214 0.000 1.047 163 V CA -0.763 61.311 62.300 -0.377 0.000 0.955 163 V CB 0.805 32.100 31.823 -0.880 0.000 0.988 163 V HN 0.868 nan 8.190 nan 0.000 0.471 164 G N 2.400 111.144 108.800 -0.093 0.000 2.339 164 G HA2 0.390 4.350 3.960 0.000 0.000 0.287 164 G HA3 0.390 4.350 3.960 0.000 0.000 0.287 164 G C 0.945 175.812 174.900 -0.055 0.000 1.163 164 G CA 0.359 45.358 45.100 -0.169 0.000 0.872 164 G HN 0.868 nan 8.290 nan 0.000 0.464 165 T N -0.340 114.212 114.554 -0.004 0.000 3.067 165 T HA -0.058 4.292 4.350 0.000 0.000 0.261 165 T C 1.928 176.681 174.700 0.089 0.000 1.110 165 T CA 0.906 63.087 62.100 0.134 0.000 1.113 165 T CB -0.057 68.965 68.868 0.256 0.000 0.917 165 T HN 0.630 nan 8.240 nan 0.000 0.499 166 K N 1.184 121.596 120.400 0.020 0.000 2.360 166 K HA -0.071 4.249 4.320 0.000 0.000 0.201 166 K C 0.719 177.339 176.600 0.032 0.000 1.046 166 K CA 1.347 57.651 56.287 0.029 0.000 0.945 166 K CB -0.101 32.394 32.500 -0.008 0.000 0.750 166 K HN 0.246 nan 8.250 nan 0.000 0.464 167 D N 0.818 121.235 120.400 0.029 0.000 2.369 167 D HA 0.100 4.740 4.640 0.000 0.000 0.211 167 D C 1.342 177.667 176.300 0.042 0.000 1.077 167 D CA 0.150 54.167 54.000 0.029 0.000 0.842 167 D CB 0.361 41.172 40.800 0.018 0.000 0.947 167 D HN 0.213 nan 8.370 nan 0.000 0.509 168 L N -0.134 121.126 121.223 0.062 0.000 2.558 168 L HA 0.186 4.526 4.340 0.000 0.000 0.225 168 L C 1.206 178.121 176.870 0.074 0.000 1.128 168 L CA 0.238 55.122 54.840 0.074 0.000 0.868 168 L CB -0.118 42.006 42.059 0.109 0.000 1.006 168 L HN 0.054 nan 8.230 nan 0.000 0.454 169 G N 0.240 109.075 108.800 0.058 0.000 2.225 169 G HA2 -0.260 3.700 3.960 0.000 0.000 0.264 169 G HA3 -0.260 3.700 3.960 0.000 0.000 0.264 169 G C 0.249 175.168 174.900 0.031 0.000 1.060 169 G CA -0.118 45.010 45.100 0.047 0.000 0.833 169 G HN 0.320 nan 8.290 nan 0.000 0.498 170 c N 0.624 119.214 118.600 -0.018 0.000 2.634 170 c HA 0.364 4.934 4.570 0.000 0.000 0.417 170 c C 0.851 174.649 174.090 -0.487 0.000 1.334 170 c CA -0.190 55.995 56.329 -0.240 0.000 1.829 170 c CB 0.640 42.938 42.510 -0.354 0.000 2.665 170 c HN 0.582 nan 8.230 nan 0.000 0.614 171 Q N 1.637 120.790 119.800 -1.079 0.000 2.307 171 Q HA 0.448 4.788 4.340 0.000 0.000 0.262 171 Q C -1.109 174.512 176.000 -0.632 0.000 0.961 171 Q CA -0.129 55.203 55.803 -0.784 0.000 0.882 171 Q CB 1.772 29.992 28.738 -0.864 0.000 1.264 171 Q HN 0.722 nan 8.270 nan 0.000 0.446 172 Y N 0.134 120.336 120.300 -0.164 0.000 2.567 172 Y HA 0.250 4.800 4.550 0.000 0.000 0.333 172 Y C 0.274 175.968 175.900 -0.344 0.000 1.106 172 Y CA -0.969 57.004 58.100 -0.213 0.000 1.157 172 Y CB 1.332 39.780 38.460 -0.019 0.000 1.277 172 Y HN 0.409 nan 8.280 nan 0.000 0.490 173 D N 0.781 120.912 120.400 -0.448 0.000 2.432 173 D HA 0.162 4.802 4.640 0.000 0.000 0.265 173 D C -0.350 175.922 176.300 -0.046 0.000 1.160 173 D CA -0.150 53.725 54.000 -0.208 0.000 0.911 173 D CB 0.425 41.117 40.800 -0.180 0.000 1.052 173 D HN 0.526 nan 8.370 nan 0.000 0.508 174 D N 1.628 122.039 120.400 0.018 0.000 2.277 174 D HA -0.130 4.510 4.640 0.000 0.000 0.208 174 D C 1.580 177.903 176.300 0.039 0.000 0.962 174 D CA 0.550 54.567 54.000 0.028 0.000 0.865 174 D CB 0.329 41.153 40.800 0.041 0.000 0.939 174 D HN 0.570 nan 8.370 nan 0.000 0.510 175 Q N -0.397 119.439 119.800 0.060 0.000 2.084 175 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 175 Q C 2.030 178.085 176.000 0.092 0.000 0.978 175 Q CA 0.972 56.809 55.803 0.058 0.000 0.844 175 Q CB -0.234 28.541 28.738 0.061 0.000 0.898 175 Q HN 0.238 nan 8.270 nan 0.000 0.426 176 F N 1.010 120.967 119.950 0.011 0.000 2.171 176 F HA -0.167 4.360 4.527 0.000 0.000 0.300 176 F C 2.068 177.893 175.800 0.043 0.000 1.090 176 F CA 1.952 59.983 58.000 0.053 0.000 1.293 176 F CB -0.219 38.891 39.000 0.182 0.000 1.013 176 F HN 0.203 nan 8.300 nan 0.000 0.486 177 T N -2.105 112.487 114.554 0.063 0.000 3.107 177 T HA 0.157 4.507 4.350 0.000 0.000 0.249 177 T C 0.930 175.563 174.700 -0.112 0.000 1.096 177 T CA 0.192 62.260 62.100 -0.053 0.000 1.012 177 T CB -0.995 67.856 68.868 -0.029 0.000 0.977 177 T HN 0.282 nan 8.240 nan 0.000 0.527 178 S N 1.410 117.057 115.700 -0.089 0.000 2.579 178 S HA 0.459 4.929 4.470 0.000 0.000 0.275 178 S C 0.488 175.024 174.600 -0.106 0.000 1.345 178 S CA -0.933 57.212 58.200 -0.091 0.000 1.031 178 S CB 0.247 63.411 63.200 -0.059 0.000 0.892 178 S HN 0.403 nan 8.310 nan 0.000 0.529 179 L N 0.000 121.160 121.223 -0.105 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 179 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502