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 3hh2_1_D DATA FIRST_RESID 1 DATA SEQUENCE GNcWLRQAKN GRcQVLYKTE LSKEEccSTG RLSTSWTEED VNDNTLFKWM DATA SEQUENCE IFNGGAPNcI PcKETcENVD cGPGKKcRMN XXXKPRcVcA PDcSNITWKG DATA SEQUENCE PVcGLDGKTY RNEcALLKAR cKEQPELEVQ YQGRcKKTcR DVFcPGSSTc DATA SEQUENCE VVDQTNNAYc VTcNRIcPEX XXXEQYLcGN DGVTYSSAcH LRKATcLLGR DATA SEQUENCE SIGLAYEGKc IKAKScEDIQ cTGGKKcLWD FKVGRGRcSL cDELcPXXXX DATA SEQUENCE XEPVcASDNA TYASEcAMKE AAcSSGVLLE VKHSGSc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.839 174.900 -0.101 0.000 0.946 1 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 2 N N -1.107 117.411 118.700 -0.303 0.000 2.314 2 N HA 0.558 5.297 4.740 -0.001 0.000 0.304 2 N C -1.290 174.078 175.510 -0.238 0.000 1.073 2 N CA -0.198 52.693 53.050 -0.264 0.000 0.822 2 N CB 1.998 40.294 38.487 -0.319 0.000 1.280 2 N HN 0.624 nan 8.380 nan 0.000 0.489 3 c N 2.304 120.759 118.600 -0.242 0.000 2.329 3 c HA 0.686 5.255 4.570 -0.001 0.000 0.329 3 c C -1.137 172.809 174.090 -0.240 0.000 1.275 3 c CA -0.661 55.683 56.329 0.025 0.000 1.726 3 c CB -0.896 41.767 42.510 0.254 0.000 2.291 3 c HN 0.702 nan 8.230 nan 0.000 0.514 4 W N 5.291 126.688 121.300 0.162 0.000 2.844 4 W HA 0.503 5.161 4.660 -0.004 0.000 0.340 4 W C 0.739 177.299 176.519 0.069 0.000 1.093 4 W CA -0.896 56.518 57.345 0.116 0.000 1.212 4 W CB 0.980 30.484 29.460 0.073 0.000 1.422 4 W HN 0.454 nan 8.180 nan 0.000 0.515 5 L N 1.685 123.078 121.223 0.283 0.000 2.201 5 L HA 0.034 4.373 4.340 -0.001 0.000 0.212 5 L C 0.917 177.860 176.870 0.121 0.000 1.105 5 L CA 1.463 56.380 54.840 0.129 0.000 0.775 5 L CB -0.427 41.698 42.059 0.110 0.000 0.913 5 L HN 0.538 nan 8.230 nan 0.000 0.440 6 R N -0.935 119.665 120.500 0.167 0.000 2.716 6 R HA 0.347 4.686 4.340 -0.001 0.000 0.271 6 R C -1.102 175.239 176.300 0.067 0.000 1.028 6 R CA -0.796 55.362 56.100 0.097 0.000 0.883 6 R CB 1.352 31.692 30.300 0.067 0.000 1.250 6 R HN -0.165 nan 8.270 nan 0.000 0.465 7 Q N 1.678 121.495 119.800 0.030 0.000 2.340 7 Q HA 0.512 4.852 4.340 -0.001 0.000 0.259 7 Q C -0.584 175.408 176.000 -0.014 0.000 0.964 7 Q CA -0.445 55.350 55.803 -0.014 0.000 0.900 7 Q CB 1.744 30.477 28.738 -0.008 0.000 1.228 7 Q HN 0.720 nan 8.270 nan 0.000 0.449 8 A N 3.830 126.631 122.820 -0.032 0.000 2.325 8 A HA 0.097 4.416 4.320 -0.001 0.000 0.260 8 A C 0.760 178.335 177.584 -0.015 0.000 1.133 8 A CA -0.177 51.849 52.037 -0.019 0.000 0.801 8 A CB 0.334 19.319 19.000 -0.025 0.000 1.092 8 A HN 0.869 nan 8.150 nan 0.000 0.504 9 K N 0.581 120.976 120.400 -0.008 0.000 2.211 9 K HA -0.124 4.195 4.320 -0.001 0.000 0.203 9 K C 1.283 177.879 176.600 -0.008 0.000 1.050 9 K CA 1.524 57.808 56.287 -0.006 0.000 0.945 9 K CB -0.442 32.057 32.500 -0.002 0.000 0.732 9 K HN 0.852 nan 8.250 nan 0.000 0.451 10 N N -0.127 118.567 118.700 -0.010 0.000 2.571 10 N HA -0.055 4.684 4.740 -0.001 0.000 0.189 10 N C 1.087 176.587 175.510 -0.016 0.000 1.154 10 N CA 1.150 54.195 53.050 -0.009 0.000 0.907 10 N CB -0.044 38.440 38.487 -0.004 0.000 0.977 10 N HN 0.209 nan 8.380 nan 0.000 0.449 11 G N -0.616 108.169 108.800 -0.025 0.000 2.195 11 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.246 11 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.246 11 G C 0.079 174.939 174.900 -0.067 0.000 0.984 11 G CA 0.110 45.189 45.100 -0.035 0.000 0.633 11 G HN 0.498 nan 8.290 nan 0.000 0.525 12 R N -0.678 119.773 120.500 -0.083 0.000 2.532 12 R HA 0.597 4.937 4.340 -0.001 0.000 0.272 12 R C 0.114 176.272 176.300 -0.237 0.000 1.032 12 R CA -0.289 55.720 56.100 -0.152 0.000 1.089 12 R CB 1.019 31.252 30.300 -0.112 0.000 1.098 12 R HN 0.195 nan 8.270 nan 0.000 0.526 13 c N 1.520 119.849 118.600 -0.452 0.000 2.536 13 c HA 0.270 4.839 4.570 -0.001 0.000 0.396 13 c C -0.022 173.651 174.090 -0.696 0.000 1.279 13 c CA -0.082 55.846 56.329 -0.668 0.000 2.148 13 c CB 0.398 42.104 42.510 -1.339 0.000 2.584 13 c HN 0.638 nan 8.230 nan 0.000 0.579 14 Q N 1.152 120.812 119.800 -0.233 0.000 2.418 14 Q HA 0.582 4.921 4.340 -0.001 0.000 0.282 14 Q C -1.320 174.924 176.000 0.406 0.000 1.044 14 Q CA -0.699 55.142 55.803 0.064 0.000 0.813 14 Q CB 2.140 30.894 28.738 0.026 0.000 1.428 14 Q HN 0.497 nan 8.270 nan 0.000 0.402 15 V N 1.482 121.667 119.914 0.452 0.000 3.906 15 V HA -0.211 3.908 4.120 -0.001 0.000 0.429 15 V C -0.797 175.525 176.094 0.380 0.000 0.673 15 V CA -0.026 62.479 62.300 0.342 0.000 1.832 15 V CB -1.127 30.827 31.823 0.219 0.000 2.254 15 V HN 0.712 nan 8.190 nan 0.000 0.488 16 L N 4.991 126.349 121.223 0.225 0.000 2.410 16 L HA 0.369 4.709 4.340 -0.001 0.000 0.273 16 L C 0.571 177.403 176.870 -0.064 0.000 1.144 16 L CA 0.695 55.406 54.840 -0.215 0.000 0.863 16 L CB 0.731 42.593 42.059 -0.328 0.000 1.140 16 L HN 0.585 nan 8.230 nan 0.000 0.463 17 Y N 5.049 125.203 120.300 -0.242 0.000 2.506 17 Y HA 0.404 4.953 4.550 -0.001 0.000 0.287 17 Y C 0.282 176.104 175.900 -0.131 0.000 1.147 17 Y CA 0.205 58.232 58.100 -0.121 0.000 1.241 17 Y CB 0.500 38.926 38.460 -0.056 0.000 1.279 17 Y HN 0.549 nan 8.280 nan 0.000 0.527 18 K N 0.016 120.269 120.400 -0.245 0.000 2.532 18 K HA 0.399 4.718 4.320 -0.001 0.000 0.265 18 K C -1.194 175.285 176.600 -0.200 0.000 0.948 18 K CA -0.480 55.644 56.287 -0.271 0.000 0.842 18 K CB 2.342 34.725 32.500 -0.196 0.000 1.392 18 K HN 0.117 nan 8.250 nan 0.000 0.436 19 T N -1.540 112.923 114.554 -0.152 0.000 2.942 19 T HA 0.323 4.673 4.350 -0.001 0.000 0.289 19 T C -0.504 174.170 174.700 -0.043 0.000 1.044 19 T CA -0.790 61.242 62.100 -0.113 0.000 1.023 19 T CB 1.245 70.053 68.868 -0.100 0.000 1.123 19 T HN 0.744 nan 8.240 nan 0.000 0.512 20 E N 0.294 120.483 120.200 -0.017 0.000 2.222 20 E HA -0.202 4.147 4.350 -0.001 0.000 0.189 20 E C -0.794 175.843 176.600 0.062 0.000 1.415 20 E CA 0.266 56.680 56.400 0.023 0.000 0.689 20 E CB -2.504 27.198 29.700 0.005 0.000 1.107 20 E HN 0.707 nan 8.360 nan 0.000 0.350 21 L N -2.021 119.284 121.223 0.136 0.000 2.403 21 L HA 0.798 5.137 4.340 -0.001 0.000 0.253 21 L C -0.100 176.960 176.870 0.317 0.000 1.045 21 L CA -0.468 54.473 54.840 0.167 0.000 0.845 21 L CB 1.456 43.593 42.059 0.131 0.000 1.447 21 L HN 0.270 nan 8.230 nan 0.000 0.411 22 S N -0.860 114.942 115.700 0.169 0.000 2.672 22 S HA 0.435 4.904 4.470 -0.001 0.000 0.276 22 S C 0.797 175.166 174.600 -0.384 0.000 1.207 22 S CA -0.163 58.069 58.200 0.053 0.000 1.002 22 S CB 1.292 64.467 63.200 -0.042 0.000 0.998 22 S HN 0.905 nan 8.310 nan 0.000 0.542 23 K N 0.672 120.385 120.400 -1.145 0.000 2.044 23 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 23 K C 1.696 177.915 176.600 -0.635 0.000 1.049 23 K CA 2.194 57.533 56.287 -1.579 0.000 0.927 23 K CB -0.417 31.171 32.500 -1.520 0.000 0.713 23 K HN 0.767 nan 8.250 nan 0.000 0.443 24 E N 0.676 120.636 120.200 -0.399 0.000 2.110 24 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 24 E C 1.836 178.351 176.600 -0.141 0.000 0.988 24 E CA 1.512 57.783 56.400 -0.215 0.000 0.804 24 E CB -0.082 29.527 29.700 -0.151 0.000 0.745 24 E HN 0.435 nan 8.360 nan 0.000 0.458 25 E N 0.273 120.402 120.200 -0.118 0.000 2.007 25 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 25 E C 2.233 178.825 176.600 -0.014 0.000 0.999 25 E CA 1.249 57.624 56.400 -0.041 0.000 0.811 25 E CB -0.507 29.192 29.700 -0.001 0.000 0.762 25 E HN 0.343 nan 8.360 nan 0.000 0.450 26 c N 1.039 119.635 118.600 -0.005 0.000 2.391 26 c HA -0.191 4.378 4.570 -0.001 0.000 0.276 26 c C 2.543 176.641 174.090 0.014 0.000 1.217 26 c CA 0.894 57.269 56.329 0.076 0.000 1.766 26 c CB -0.935 41.702 42.510 0.212 0.000 2.046 26 c HN 0.539 nan 8.230 nan 0.000 0.475 27 c N 1.691 120.255 118.600 -0.060 0.000 2.578 27 c HA 0.169 4.738 4.570 -0.001 0.000 0.285 27 c C 2.484 176.547 174.090 -0.045 0.000 1.297 27 c CA 0.806 57.104 56.329 -0.051 0.000 1.690 27 c CB -2.094 40.363 42.510 -0.088 0.000 1.773 27 c HN 0.867 nan 8.230 nan 0.000 0.594 28 S N 0.226 115.904 115.700 -0.035 0.000 2.593 28 S HA 0.003 4.472 4.470 -0.001 0.000 0.217 28 S C 0.760 175.348 174.600 -0.020 0.000 0.966 28 S CA 0.515 58.697 58.200 -0.029 0.000 0.914 28 S CB -0.440 62.747 63.200 -0.022 0.000 0.776 28 S HN 0.698 nan 8.310 nan 0.000 0.523 29 T N -2.757 111.783 114.554 -0.023 0.000 2.889 29 T HA 0.675 5.024 4.350 -0.001 0.000 0.278 29 T C 1.115 175.799 174.700 -0.026 0.000 0.995 29 T CA -0.128 61.958 62.100 -0.024 0.000 0.966 29 T CB 0.998 69.847 68.868 -0.033 0.000 1.237 29 T HN 0.091 nan 8.240 nan 0.000 0.591 30 G N -0.677 108.109 108.800 -0.024 0.000 3.141 30 G HA2 0.131 4.090 3.960 -0.001 0.000 0.218 30 G HA3 0.131 4.090 3.960 -0.001 0.000 0.218 30 G C 0.577 175.463 174.900 -0.023 0.000 1.170 30 G CA -0.538 44.550 45.100 -0.020 0.000 0.769 30 G HN 0.779 nan 8.290 nan 0.000 0.546 31 R N 0.596 121.076 120.500 -0.034 0.000 2.458 31 R HA 0.168 4.507 4.340 -0.001 0.000 0.303 31 R C 1.633 177.919 176.300 -0.023 0.000 1.013 31 R CA -0.412 55.665 56.100 -0.038 0.000 1.026 31 R CB 0.431 30.688 30.300 -0.072 0.000 0.948 31 R HN 0.178 nan 8.270 nan 0.000 0.417 32 L N 3.444 124.658 121.223 -0.014 0.000 2.046 32 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 32 L C 1.342 178.215 176.870 0.005 0.000 1.077 32 L CA 2.018 56.855 54.840 -0.004 0.000 0.747 32 L CB -0.003 42.055 42.059 -0.002 0.000 0.896 32 L HN 0.628 nan 8.230 nan 0.000 0.432 33 S N -1.517 114.186 115.700 0.006 0.000 2.535 33 S HA 0.125 4.594 4.470 -0.001 0.000 0.214 33 S C 0.702 175.327 174.600 0.040 0.000 0.980 33 S CA 0.079 58.292 58.200 0.022 0.000 0.907 33 S CB -0.252 62.962 63.200 0.022 0.000 0.790 33 S HN 0.482 nan 8.310 nan 0.000 0.510 34 T N 3.183 117.752 114.554 0.025 0.000 2.933 34 T HA 0.212 4.561 4.350 -0.001 0.000 0.306 34 T C 0.145 174.915 174.700 0.117 0.000 1.045 34 T CA 0.528 62.657 62.100 0.047 0.000 1.143 34 T CB 0.438 69.298 68.868 -0.014 0.000 1.003 34 T HN 0.103 nan 8.240 nan 0.000 0.540 35 S N 0.998 116.825 115.700 0.212 0.000 2.627 35 S HA 0.684 5.153 4.470 -0.001 0.000 0.283 35 S C -1.603 173.286 174.600 0.482 0.000 1.127 35 S CA -0.951 57.417 58.200 0.280 0.000 0.863 35 S CB 1.764 65.083 63.200 0.198 0.000 1.121 35 S HN 0.767 nan 8.310 nan 0.000 0.479 36 W N 1.832 123.270 121.300 0.231 0.000 3.022 36 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 36 W C -0.946 175.715 176.519 0.237 0.000 1.133 36 W CA -0.358 57.144 57.345 0.260 0.000 1.219 36 W CB 1.527 31.066 29.460 0.132 0.000 1.409 36 W HN 0.726 nan 8.180 nan 0.000 0.507 37 T N 0.820 115.123 114.554 -0.419 0.000 2.863 37 T HA 0.301 4.650 4.350 -0.001 0.000 0.285 37 T C 0.238 174.158 174.700 -1.299 0.000 1.009 37 T CA -0.627 61.133 62.100 -0.566 0.000 0.989 37 T CB 2.150 70.931 68.868 -0.144 0.000 1.004 37 T HN 0.693 nan 8.240 nan 0.000 0.455 38 E N 1.590 121.170 120.200 -1.032 0.000 2.076 38 E HA 0.061 4.410 4.350 -0.001 0.000 0.190 38 E C 1.050 177.408 176.600 -0.403 0.000 0.979 38 E CA 0.969 56.839 56.400 -0.884 0.000 0.807 38 E CB -0.091 29.435 29.700 -0.290 0.000 0.761 38 E HN 0.916 nan 8.360 nan 0.000 0.454 39 E N 2.086 122.114 120.200 -0.287 0.000 2.324 39 E HA 0.023 4.373 4.350 -0.001 0.000 0.271 39 E C -0.802 175.716 176.600 -0.137 0.000 1.028 39 E CA 0.127 56.426 56.400 -0.168 0.000 0.890 39 E CB 0.257 29.861 29.700 -0.160 0.000 1.004 39 E HN 0.189 nan 8.360 nan 0.000 0.431 40 D N 1.186 121.535 120.400 -0.085 0.000 2.225 40 D HA 0.434 5.073 4.640 -0.001 0.000 0.248 40 D C 0.299 176.570 176.300 -0.049 0.000 1.096 40 D CA -0.022 53.943 54.000 -0.059 0.000 0.863 40 D CB 1.590 42.370 40.800 -0.034 0.000 1.156 40 D HN 0.504 nan 8.370 nan 0.000 0.450 41 V N -0.363 119.525 119.914 -0.043 0.000 3.130 41 V HA 0.497 4.617 4.120 -0.001 0.000 0.310 41 V C -0.246 175.817 176.094 -0.051 0.000 1.158 41 V CA -1.329 60.949 62.300 -0.037 0.000 1.029 41 V CB 1.816 33.625 31.823 -0.023 0.000 1.057 41 V HN 0.550 nan 8.190 nan 0.000 0.436 42 N N 0.452 119.117 118.700 -0.058 0.000 2.326 42 N HA 0.108 4.847 4.740 -0.001 0.000 0.239 42 N C 0.359 175.754 175.510 -0.191 0.000 1.301 42 N CA 0.328 53.321 53.050 -0.095 0.000 0.909 42 N CB 0.062 38.502 38.487 -0.078 0.000 1.156 42 N HN 0.692 nan 8.380 nan 0.000 0.462 43 D N -0.386 119.845 120.400 -0.283 0.000 2.097 43 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 43 D C 1.140 176.734 176.300 -1.176 0.000 0.989 43 D CA 1.277 54.884 54.000 -0.655 0.000 0.827 43 D CB -0.391 40.117 40.800 -0.486 0.000 0.966 43 D HN 0.526 nan 8.370 nan 0.000 0.456 44 N N 0.060 118.376 118.700 -0.639 0.000 2.120 44 N HA -0.095 4.645 4.740 -0.001 0.000 0.188 44 N C 1.807 177.194 175.510 -0.204 0.000 1.024 44 N CA 1.131 53.946 53.050 -0.392 0.000 0.852 44 N CB -0.705 37.708 38.487 -0.123 0.000 1.003 44 N HN 0.167 nan 8.380 nan 0.000 0.424 45 T N 1.660 116.140 114.554 -0.124 0.000 2.759 45 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 45 T C 1.967 176.780 174.700 0.188 0.000 1.042 45 T CA 0.615 62.754 62.100 0.065 0.000 1.140 45 T CB -0.315 68.608 68.868 0.092 0.000 0.864 45 T HN 0.071 nan 8.240 nan 0.000 0.455 46 L N 0.561 121.794 121.223 0.018 0.000 2.017 46 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 46 L C 1.910 179.019 176.870 0.398 0.000 1.073 46 L CA 1.708 56.658 54.840 0.185 0.000 0.745 46 L CB -0.771 41.331 42.059 0.071 0.000 0.894 46 L HN 0.147 nan 8.230 nan 0.000 0.432 47 F N 0.177 120.255 119.950 0.213 0.000 2.134 47 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 47 F C 2.535 178.488 175.800 0.254 0.000 1.097 47 F CA 1.234 59.358 58.000 0.207 0.000 1.264 47 F CB -1.480 37.618 39.000 0.163 0.000 1.001 47 F HN 0.145 nan 8.300 nan 0.000 0.479 48 K N -0.549 120.067 120.400 0.361 0.000 2.044 48 K HA -0.244 4.075 4.320 -0.001 0.000 0.210 48 K C 2.142 178.836 176.600 0.157 0.000 1.049 48 K CA 2.293 58.695 56.287 0.192 0.000 0.927 48 K CB -0.475 31.983 32.500 -0.071 0.000 0.713 48 K HN 0.258 nan 8.250 nan 0.000 0.443 49 W N 0.509 121.919 121.300 0.184 0.000 2.409 49 W HA -0.015 4.646 4.660 0.002 0.000 0.299 49 W C 2.244 178.828 176.519 0.109 0.000 1.203 49 W CA 0.779 58.196 57.345 0.119 0.000 1.298 49 W CB -0.117 29.377 29.460 0.056 0.000 1.127 49 W HN 0.062 nan 8.180 nan 0.000 0.528 50 M N -0.764 119.053 119.600 0.363 0.000 2.175 50 M HA -0.151 4.328 4.480 -0.001 0.000 0.264 50 M C 1.707 178.084 176.300 0.129 0.000 1.063 50 M CA 1.710 57.155 55.300 0.242 0.000 1.119 50 M CB -0.557 32.237 32.600 0.324 0.000 1.377 50 M HN 0.004 nan 8.290 nan 0.000 0.415 51 I N -1.945 118.695 120.570 0.117 0.000 2.927 51 I HA -0.061 4.108 4.170 -0.001 0.000 0.268 51 I C 1.206 177.121 176.117 -0.335 0.000 1.153 51 I CA 0.802 62.015 61.300 -0.146 0.000 1.459 51 I CB 0.177 38.018 38.000 -0.266 0.000 1.149 51 I HN 0.101 nan 8.210 nan 0.000 0.443 52 F N -0.242 119.698 119.950 -0.016 0.000 2.704 52 F HA 0.233 4.759 4.527 -0.002 0.000 0.304 52 F C 1.320 177.054 175.800 -0.109 0.000 1.094 52 F CA 0.097 58.054 58.000 -0.070 0.000 1.275 52 F CB 0.235 39.169 39.000 -0.110 0.000 1.073 52 F HN -0.018 nan 8.300 nan 0.000 0.586 53 N N -0.426 118.309 118.700 0.058 0.000 2.240 53 N HA 0.167 4.907 4.740 -0.001 0.000 0.240 53 N C 1.178 176.752 175.510 0.107 0.000 1.277 53 N CA 0.787 53.845 53.050 0.013 0.000 0.873 53 N CB 1.411 39.766 38.487 -0.221 0.000 1.222 53 N HN 0.254 nan 8.380 nan 0.000 0.507 54 G N 0.780 109.620 108.800 0.067 0.000 2.143 54 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.249 54 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.249 54 G C 0.435 175.351 174.900 0.026 0.000 0.981 54 G CA 0.327 45.451 45.100 0.040 0.000 0.665 54 G HN 0.785 nan 8.290 nan 0.000 0.528 55 G N -1.565 107.269 108.800 0.056 0.000 2.408 55 G HA2 0.534 4.493 3.960 -0.001 0.000 0.682 55 G HA3 0.534 4.493 3.960 -0.001 0.000 0.682 55 G C 0.019 174.886 174.900 -0.056 0.000 1.303 55 G CA 0.757 45.823 45.100 -0.057 0.000 0.966 55 G HN 2.137 nan 8.290 nan 0.000 0.560 56 A N 1.626 124.215 122.820 -0.385 0.000 2.366 56 A HA 0.795 5.114 4.320 -0.001 0.000 0.272 56 A C -1.265 176.080 177.584 -0.399 0.000 1.135 56 A CA -0.495 51.303 52.037 -0.398 0.000 0.804 56 A CB 0.324 18.970 19.000 -0.590 0.000 1.064 56 A HN 0.723 nan 8.150 nan 0.000 0.499 57 P HA 0.151 nan 4.420 nan 0.000 0.277 57 P C -0.589 176.533 177.300 -0.297 0.000 1.271 57 P CA -0.412 62.486 63.100 -0.336 0.000 0.795 57 P CB 0.340 31.752 31.700 -0.480 0.000 1.101 58 N N -3.138 115.441 118.700 -0.201 0.000 2.727 58 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 58 N C 0.003 175.435 175.510 -0.130 0.000 1.048 58 N CA 0.413 53.377 53.050 -0.143 0.000 0.714 58 N CB -2.329 36.070 38.487 -0.147 0.000 0.959 58 N HN 0.501 nan 8.380 nan 0.000 0.544 59 c N 0.839 119.353 118.600 -0.142 0.000 2.648 59 c HA 0.335 4.904 4.570 -0.001 0.000 0.419 59 c C 0.932 175.017 174.090 -0.008 0.000 1.352 59 c CA -0.420 55.837 56.329 -0.121 0.000 1.816 59 c CB -0.901 41.507 42.510 -0.170 0.000 2.598 59 c HN 0.325 nan 8.230 nan 0.000 0.598 60 I N 8.606 129.228 120.570 0.087 0.000 2.390 60 I HA 0.310 4.479 4.170 -0.001 0.000 0.283 60 I C -2.096 174.119 176.117 0.163 0.000 1.016 60 I CA -1.798 59.590 61.300 0.146 0.000 1.151 60 I CB 1.372 39.526 38.000 0.256 0.000 1.293 60 I HN 0.467 nan 8.210 nan 0.000 0.458 61 P HA 0.064 nan 4.420 nan 0.000 0.268 61 P C 0.453 177.804 177.300 0.084 0.000 1.204 61 P CA -0.151 63.001 63.100 0.087 0.000 0.768 61 P CB 0.722 32.452 31.700 0.050 0.000 0.842 62 c N 2.760 121.409 118.600 0.081 0.000 2.446 62 c HA -0.033 4.536 4.570 -0.001 0.000 0.277 62 c C 1.062 175.163 174.090 0.018 0.000 1.275 62 c CA 0.965 57.320 56.329 0.044 0.000 1.727 62 c CB -0.731 41.800 42.510 0.035 0.000 2.010 62 c HN 0.451 nan 8.230 nan 0.000 0.486 63 K N 1.794 122.206 120.400 0.020 0.000 2.334 63 K HA 0.237 4.557 4.320 -0.001 0.000 0.265 63 K C 0.220 176.828 176.600 0.013 0.000 1.039 63 K CA 0.076 56.368 56.287 0.010 0.000 0.920 63 K CB 1.013 33.516 32.500 0.005 0.000 1.160 63 K HN 0.377 nan 8.250 nan 0.000 0.451 64 E N 0.813 121.019 120.200 0.010 0.000 2.476 64 E HA 0.011 4.361 4.350 -0.001 0.000 0.199 64 E C 0.609 177.212 176.600 0.006 0.000 1.021 64 E CA 0.397 56.804 56.400 0.010 0.000 0.907 64 E CB 1.050 30.757 29.700 0.012 0.000 0.974 64 E HN 0.734 nan 8.360 nan 0.000 0.489 65 T N -4.031 110.525 114.554 0.003 0.000 2.716 65 T HA 0.206 4.555 4.350 -0.001 0.000 0.286 65 T C 1.030 175.730 174.700 -0.000 0.000 1.052 65 T CA -0.589 61.511 62.100 0.001 0.000 1.024 65 T CB 1.183 70.051 68.868 -0.000 0.000 1.349 65 T HN -0.094 nan 8.240 nan 0.000 0.525 66 c N 0.693 119.293 118.600 -0.001 0.000 2.500 66 c HA 0.208 4.777 4.570 -0.001 0.000 0.273 66 c C 0.813 174.901 174.090 -0.004 0.000 1.428 66 c CA 0.144 56.472 56.329 -0.002 0.000 1.766 66 c CB -1.738 40.772 42.510 -0.001 0.000 1.817 66 c HN 0.808 nan 8.230 nan 0.000 0.543 67 E N 1.243 121.441 120.200 -0.004 0.000 2.417 67 E HA 0.095 4.444 4.350 -0.001 0.000 0.261 67 E C 0.551 177.147 176.600 -0.008 0.000 1.000 67 E CA 0.593 56.989 56.400 -0.006 0.000 0.919 67 E CB -0.190 29.506 29.700 -0.007 0.000 0.955 67 E HN 0.451 nan 8.360 nan 0.000 0.455 68 N N -0.104 118.591 118.700 -0.009 0.000 2.994 68 N HA -0.161 4.578 4.740 -0.001 0.000 0.221 68 N C -0.911 174.593 175.510 -0.010 0.000 0.900 68 N CA 0.221 53.265 53.050 -0.011 0.000 1.008 68 N CB -0.551 37.928 38.487 -0.014 0.000 1.053 68 N HN 0.181 nan 8.380 nan 0.000 0.580 69 V N 1.349 121.259 119.914 -0.008 0.000 2.530 69 V HA 0.183 4.302 4.120 -0.001 0.000 0.282 69 V C 0.247 176.336 176.094 -0.008 0.000 1.048 69 V CA 0.091 62.387 62.300 -0.008 0.000 0.997 69 V CB 1.542 33.362 31.823 -0.005 0.000 0.987 69 V HN 0.083 nan 8.190 nan 0.000 0.477 70 D N 3.311 123.706 120.400 -0.010 0.000 2.473 70 D HA 0.243 4.883 4.640 -0.001 0.000 0.226 70 D C 0.534 176.829 176.300 -0.008 0.000 1.089 70 D CA -0.305 53.690 54.000 -0.009 0.000 0.883 70 D CB 1.241 42.035 40.800 -0.010 0.000 1.029 70 D HN 0.584 nan 8.370 nan 0.000 0.517 71 c N 2.713 121.309 118.600 -0.006 0.000 2.539 71 c HA 0.433 5.003 4.570 -0.001 0.000 0.268 71 c C 1.385 175.472 174.090 -0.005 0.000 1.395 71 c CA 0.645 56.971 56.329 -0.005 0.000 1.757 71 c CB -1.351 41.157 42.510 -0.003 0.000 1.851 71 c HN 0.867 nan 8.230 nan 0.000 0.545 72 G N 1.272 110.069 108.800 -0.005 0.000 2.757 72 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.638 72 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.638 72 G C -2.814 172.084 174.900 -0.004 0.000 1.344 72 G CA -0.859 44.238 45.100 -0.004 0.000 0.855 72 G HN 0.135 nan 8.290 nan 0.000 0.537 73 P HA 0.368 nan 4.420 nan 0.000 0.264 73 P C 1.152 178.449 177.300 -0.005 0.000 1.193 73 P CA 1.778 64.876 63.100 -0.004 0.000 0.763 73 P CB 0.634 32.332 31.700 -0.004 0.000 0.810 74 G N 2.416 111.213 108.800 -0.005 0.000 2.217 74 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.246 74 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.246 74 G C 0.107 175.004 174.900 -0.005 0.000 0.990 74 G CA 0.078 45.174 45.100 -0.006 0.000 0.627 74 G HN 0.595 nan 8.290 nan 0.000 0.522 75 K N 0.226 120.623 120.400 -0.004 0.000 2.295 75 K HA 0.689 5.008 4.320 -0.001 0.000 0.239 75 K C -0.152 176.447 176.600 -0.002 0.000 0.991 75 K CA -0.700 55.585 56.287 -0.003 0.000 0.845 75 K CB 1.843 34.342 32.500 -0.002 0.000 1.197 75 K HN 0.410 nan 8.250 nan 0.000 0.441 76 K N -0.700 119.699 120.400 -0.002 0.000 2.508 76 K HA 0.406 4.726 4.320 -0.001 0.000 0.260 76 K C -1.151 175.448 176.600 -0.001 0.000 0.949 76 K CA -0.895 55.391 56.287 -0.002 0.000 0.834 76 K CB 1.656 34.155 32.500 -0.002 0.000 1.365 76 K HN 0.575 nan 8.250 nan 0.000 0.437 77 c N 1.925 120.524 118.600 -0.001 0.000 2.536 77 c HA 0.555 5.124 4.570 -0.001 0.000 0.396 77 c C -0.246 173.843 174.090 -0.000 0.000 1.279 77 c CA 0.037 56.365 56.329 -0.001 0.000 2.148 77 c CB -0.147 42.362 42.510 -0.001 0.000 2.584 77 c HN 0.944 nan 8.230 nan 0.000 0.579 78 R N 5.695 126.196 120.500 0.001 0.000 2.561 78 R HA 0.373 4.713 4.340 -0.001 0.000 0.266 78 R C -1.223 175.078 176.300 0.002 0.000 1.091 78 R CA -0.712 55.389 56.100 0.001 0.000 0.927 78 R CB 1.062 31.363 30.300 0.001 0.000 1.240 78 R HN 0.716 nan 8.270 nan 0.000 0.449 79 M N 2.391 121.992 119.600 0.002 0.000 2.188 79 M HA 0.242 4.722 4.480 -0.001 0.000 0.354 79 M C 0.352 176.654 176.300 0.003 0.000 1.342 79 M CA 0.426 55.728 55.300 0.002 0.000 1.117 79 M CB -0.058 32.543 32.600 0.002 0.000 1.670 79 M HN 0.852 nan 8.290 nan 0.000 0.466 85 P HA 0.331 nan 4.420 nan 0.000 0.279 85 P C -0.708 176.595 177.300 0.004 0.000 1.239 85 P CA -0.342 62.761 63.100 0.004 0.000 0.789 85 P CB 0.736 32.438 31.700 0.004 0.000 0.933 86 R N 1.751 122.253 120.500 0.003 0.000 2.651 86 R HA 0.342 4.681 4.340 -0.001 0.000 0.278 86 R C -1.048 175.253 176.300 0.003 0.000 1.010 86 R CA -0.618 55.484 56.100 0.004 0.000 0.896 86 R CB 1.431 31.734 30.300 0.004 0.000 1.211 86 R HN 0.473 nan 8.270 nan 0.000 0.456 87 c N 3.420 122.022 118.600 0.002 0.000 2.349 87 c HA 0.391 4.960 4.570 -0.001 0.000 0.348 87 c C 0.930 175.022 174.090 0.002 0.000 1.223 87 c CA -0.786 55.544 56.329 0.001 0.000 1.746 87 c CB -0.692 41.818 42.510 0.000 0.000 2.360 87 c HN 0.436 nan 8.230 nan 0.000 0.533 88 V N 1.748 121.663 119.914 0.002 0.000 2.732 88 V HA 0.576 4.695 4.120 -0.001 0.000 0.310 88 V C 0.144 176.239 176.094 0.001 0.000 1.053 88 V CA -0.771 61.531 62.300 0.003 0.000 0.957 88 V CB 0.906 32.731 31.823 0.003 0.000 1.018 88 V HN 0.840 nan 8.190 nan 0.000 0.452 89 c N 4.057 122.658 118.600 0.002 0.000 2.627 89 c HA 0.658 5.227 4.570 -0.001 0.000 0.404 89 c C 0.975 175.065 174.090 -0.001 0.000 1.340 89 c CA 0.620 56.949 56.329 -0.000 0.000 1.758 89 c CB -0.712 41.798 42.510 -0.000 0.000 2.501 89 c HN 1.241 nan 8.230 nan 0.000 0.588 90 A N 6.112 128.930 122.820 -0.002 0.000 3.317 90 A HA 0.494 4.813 4.320 -0.001 0.000 0.307 90 A C -2.159 175.423 177.584 -0.004 0.000 1.003 90 A CA -0.711 51.325 52.037 -0.002 0.000 0.882 90 A CB -0.019 18.980 19.000 -0.001 0.000 1.136 90 A HN 0.741 nan 8.150 nan 0.000 0.488 91 P HA 0.152 nan 4.420 nan 0.000 0.272 91 P C -0.764 176.533 177.300 -0.004 0.000 1.223 91 P CA 0.064 63.160 63.100 -0.007 0.000 0.784 91 P CB 0.821 32.513 31.700 -0.012 0.000 0.923 92 D N 1.357 121.755 120.400 -0.003 0.000 2.342 92 D HA 0.042 4.681 4.640 -0.001 0.000 0.260 92 D C 0.285 176.586 176.300 0.001 0.000 1.278 92 D CA -0.120 53.880 54.000 -0.001 0.000 0.910 92 D CB -0.386 40.414 40.800 -0.000 0.000 1.079 92 D HN 0.181 nan 8.370 nan 0.000 0.496 93 c N 2.384 120.985 118.600 0.002 0.000 2.926 93 c HA 0.209 4.779 4.570 -0.001 0.000 0.272 93 c C 2.526 176.620 174.090 0.007 0.000 1.249 93 c CA 0.466 56.798 56.329 0.006 0.000 1.691 93 c CB -1.094 41.418 42.510 0.004 0.000 1.983 93 c HN 0.788 nan 8.230 nan 0.000 0.615 94 S N 1.214 116.916 115.700 0.004 0.000 2.584 94 S HA -0.002 4.467 4.470 -0.001 0.000 0.240 94 S C 1.280 175.885 174.600 0.007 0.000 0.975 94 S CA 1.633 59.835 58.200 0.004 0.000 0.949 94 S CB -0.876 62.325 63.200 0.002 0.000 0.761 94 S HN 0.782 nan 8.310 nan 0.000 0.536 95 N N 0.367 119.074 118.700 0.012 0.000 2.238 95 N HA 0.552 5.291 4.740 -0.001 0.000 0.235 95 N C -0.026 175.500 175.510 0.026 0.000 1.209 95 N CA -0.392 52.668 53.050 0.016 0.000 0.879 95 N CB 0.051 38.546 38.487 0.013 0.000 1.136 95 N HN 0.461 nan 8.380 nan 0.000 0.517 96 I N 1.549 122.138 120.570 0.032 0.000 2.331 96 I HA 0.189 4.358 4.170 -0.001 0.000 0.292 96 I C 1.836 177.991 176.117 0.063 0.000 0.998 96 I CA -0.515 60.818 61.300 0.055 0.000 1.267 96 I CB 2.048 40.083 38.000 0.060 0.000 1.386 96 I HN 0.341 nan 8.210 nan 0.000 0.476 97 T N 2.572 117.182 114.554 0.094 0.000 2.894 97 T HA -0.074 4.276 4.350 -0.001 0.000 0.258 97 T C 0.717 175.502 174.700 0.140 0.000 1.043 97 T CA 0.040 62.199 62.100 0.098 0.000 1.141 97 T CB -0.036 68.894 68.868 0.103 0.000 0.873 97 T HN 0.554 nan 8.240 nan 0.000 0.449 98 W N 2.953 124.256 121.300 0.005 0.000 2.181 98 W HA 0.421 5.080 4.660 -0.001 0.000 0.335 98 W C 0.910 177.434 176.519 0.008 0.000 1.310 98 W CA 0.037 57.387 57.345 0.009 0.000 1.226 98 W CB 0.642 30.110 29.460 0.013 0.000 1.155 98 W HN 0.370 nan 8.180 nan 0.000 0.565 99 K N 3.978 123.847 120.400 -0.885 0.000 2.399 99 K HA 0.297 4.616 4.320 -0.001 0.000 0.196 99 K C 0.756 176.946 176.600 -0.682 0.000 1.117 99 K CA 0.743 56.666 56.287 -0.606 0.000 0.965 99 K CB -0.108 32.138 32.500 -0.422 0.000 0.983 99 K HN 0.615 nan 8.250 nan 0.000 0.531 100 G N 1.296 109.344 108.800 -1.252 0.000 2.531 100 G HA2 0.517 4.477 3.960 -0.001 0.000 0.281 100 G HA3 0.517 4.477 3.960 -0.001 0.000 0.281 100 G C -2.635 172.289 174.900 0.041 0.000 1.382 100 G CA -1.172 43.614 45.100 -0.523 0.000 1.045 100 G HN 0.188 nan 8.290 nan 0.000 0.533 101 P HA 0.223 nan 4.420 nan 0.000 0.267 101 P C -0.183 177.355 177.300 0.396 0.000 1.200 101 P CA 0.085 63.334 63.100 0.247 0.000 0.772 101 P CB 1.194 32.989 31.700 0.159 0.000 0.855 102 V N -0.311 119.758 119.914 0.258 0.000 3.040 102 V HA 0.539 4.658 4.120 -0.001 0.000 0.312 102 V C -0.771 175.341 176.094 0.030 0.000 1.115 102 V CA -1.045 61.337 62.300 0.136 0.000 0.998 102 V CB 1.727 33.622 31.823 0.121 0.000 1.042 102 V HN 0.734 nan 8.190 nan 0.000 0.433 103 c N 3.261 121.748 118.600 -0.189 0.000 2.255 103 c HA 0.846 5.415 4.570 -0.001 0.000 0.326 103 c C 1.054 175.018 174.090 -0.209 0.000 1.258 103 c CA 0.461 56.596 56.329 -0.324 0.000 1.676 103 c CB -0.626 41.306 42.510 -0.963 0.000 2.314 103 c HN 1.448 nan 8.230 nan 0.000 0.509 104 G N 4.728 113.542 108.800 0.024 0.000 2.572 104 G HA2 0.388 4.348 3.960 -0.001 0.000 0.261 104 G HA3 0.388 4.348 3.960 -0.001 0.000 0.261 104 G C 0.692 175.604 174.900 0.020 0.000 1.197 104 G CA -0.643 44.488 45.100 0.052 0.000 0.870 104 G HN 0.900 nan 8.290 nan 0.000 0.548 105 L N 0.324 121.571 121.223 0.039 0.000 2.265 105 L HA -0.061 4.278 4.340 -0.001 0.000 0.215 105 L C 2.182 179.141 176.870 0.147 0.000 1.117 105 L CA 1.176 56.074 54.840 0.096 0.000 0.782 105 L CB -0.206 41.895 42.059 0.070 0.000 0.914 105 L HN 0.689 nan 8.230 nan 0.000 0.441 106 D N -0.439 120.038 120.400 0.128 0.000 2.363 106 D HA -0.026 4.613 4.640 -0.001 0.000 0.226 106 D C 1.515 177.899 176.300 0.140 0.000 1.020 106 D CA 0.798 54.882 54.000 0.140 0.000 0.892 106 D CB -0.100 40.783 40.800 0.138 0.000 0.900 106 D HN 0.246 nan 8.370 nan 0.000 0.531 107 G N -1.035 107.825 108.800 0.101 0.000 2.159 107 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.256 107 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.256 107 G C 0.456 175.325 174.900 -0.051 0.000 0.977 107 G CA 0.548 45.639 45.100 -0.014 0.000 0.652 107 G HN 0.869 nan 8.290 nan 0.000 0.531 108 K N 0.361 120.754 120.400 -0.013 0.000 2.138 108 K HA 0.823 5.142 4.320 -0.001 0.000 0.263 108 K C 0.323 176.821 176.600 -0.170 0.000 0.965 108 K CA 0.326 56.538 56.287 -0.124 0.000 0.868 108 K CB 0.919 33.293 32.500 -0.209 0.000 1.083 108 K HN 0.543 nan 8.250 nan 0.000 0.443 109 T N 2.437 116.854 114.554 -0.229 0.000 2.832 109 T HA 0.443 4.792 4.350 -0.001 0.000 0.296 109 T C -0.736 173.765 174.700 -0.333 0.000 0.968 109 T CA 0.445 62.447 62.100 -0.163 0.000 1.107 109 T CB -0.240 68.568 68.868 -0.101 0.000 0.916 109 T HN 0.406 nan 8.240 nan 0.000 0.517 110 Y N 1.717 122.007 120.300 -0.018 0.000 2.446 110 Y HA 0.336 4.885 4.550 -0.001 0.000 0.338 110 Y C 1.754 177.667 175.900 0.022 0.000 1.055 110 Y CA -1.459 56.643 58.100 0.002 0.000 1.101 110 Y CB 1.260 39.722 38.460 0.004 0.000 1.221 110 Y HN 0.568 nan 8.280 nan 0.000 0.460 111 R N 0.929 121.512 120.500 0.139 0.000 2.105 111 R HA -0.145 4.194 4.340 -0.001 0.000 0.239 111 R C -0.611 175.746 176.300 0.096 0.000 1.135 111 R CA 1.835 57.986 56.100 0.084 0.000 0.967 111 R CB -0.531 29.799 30.300 0.050 0.000 0.861 111 R HN 0.813 nan 8.270 nan 0.000 0.442 112 N N -1.606 117.169 118.700 0.125 0.000 3.039 112 N HA 0.001 4.740 4.740 -0.001 0.000 0.257 112 N C -0.319 175.268 175.510 0.127 0.000 1.497 112 N CA -0.766 52.351 53.050 0.112 0.000 0.861 112 N CB 0.952 39.459 38.487 0.033 0.000 1.479 112 N HN 0.018 nan 8.380 nan 0.000 0.547 113 E N -0.675 119.606 120.200 0.135 0.000 2.204 113 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 113 E C 1.025 177.639 176.600 0.023 0.000 0.989 113 E CA 1.084 57.537 56.400 0.089 0.000 0.824 113 E CB -0.095 29.683 29.700 0.130 0.000 0.756 113 E HN 0.571 nan 8.360 nan 0.000 0.477 114 c N 0.019 118.638 118.600 0.030 0.000 2.440 114 c HA 0.043 4.613 4.570 -0.001 0.000 0.278 114 c C 2.797 176.888 174.090 0.001 0.000 1.295 114 c CA 1.194 57.529 56.329 0.010 0.000 1.738 114 c CB -1.055 41.462 42.510 0.012 0.000 1.987 114 c HN 0.622 nan 8.230 nan 0.000 0.492 115 A N -0.213 122.624 122.820 0.027 0.000 1.969 115 A HA -0.071 4.248 4.320 -0.001 0.000 0.218 115 A C 2.145 179.711 177.584 -0.030 0.000 1.169 115 A CA 1.629 53.698 52.037 0.053 0.000 0.635 115 A CB -0.711 18.372 19.000 0.139 0.000 0.810 115 A HN 0.708 nan 8.150 nan 0.000 0.445 116 L N -0.517 120.607 121.223 -0.166 0.000 2.093 116 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 116 L C 2.272 178.963 176.870 -0.299 0.000 1.085 116 L CA 1.148 55.670 54.840 -0.531 0.000 0.755 116 L CB -0.196 41.557 42.059 -0.511 0.000 0.904 116 L HN 0.392 nan 8.230 nan 0.000 0.435 117 L N -0.304 120.830 121.223 -0.148 0.000 2.046 117 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 117 L C 2.606 179.434 176.870 -0.070 0.000 1.077 117 L CA 1.541 56.326 54.840 -0.091 0.000 0.747 117 L CB -0.523 41.508 42.059 -0.048 0.000 0.896 117 L HN 0.260 nan 8.230 nan 0.000 0.432 118 K N -0.045 120.324 120.400 -0.052 0.000 2.097 118 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 118 K C 2.214 178.801 176.600 -0.022 0.000 1.050 118 K CA 1.177 57.450 56.287 -0.023 0.000 0.938 118 K CB -0.179 32.321 32.500 -0.000 0.000 0.718 118 K HN 0.253 nan 8.250 nan 0.000 0.442 119 A N 1.706 124.501 122.820 -0.041 0.000 1.969 119 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 119 A C 2.100 179.660 177.584 -0.040 0.000 1.169 119 A CA 1.310 53.339 52.037 -0.014 0.000 0.635 119 A CB -0.407 18.600 19.000 0.012 0.000 0.810 119 A HN 0.239 nan 8.150 nan 0.000 0.445 120 R N -0.534 119.914 120.500 -0.087 0.000 2.073 120 R HA -0.177 4.163 4.340 -0.001 0.000 0.234 120 R C 2.337 178.618 176.300 -0.033 0.000 1.134 120 R CA 1.950 58.010 56.100 -0.066 0.000 0.952 120 R CB -0.955 29.296 30.300 -0.083 0.000 0.850 120 R HN 0.565 nan 8.270 nan 0.000 0.433 121 c N 0.811 119.393 118.600 -0.029 0.000 2.429 121 c HA -0.034 4.535 4.570 -0.001 0.000 0.277 121 c C 2.640 176.727 174.090 -0.006 0.000 1.262 121 c CA 1.194 57.514 56.329 -0.015 0.000 1.733 121 c CB -0.719 41.783 42.510 -0.014 0.000 2.010 121 c HN 0.573 nan 8.230 nan 0.000 0.483 122 K N -0.153 120.246 120.400 -0.001 0.000 2.044 122 K HA 0.028 4.348 4.320 -0.001 0.000 0.204 122 K C 2.190 178.798 176.600 0.012 0.000 1.045 122 K CA 1.907 58.199 56.287 0.008 0.000 0.951 122 K CB -0.128 32.382 32.500 0.015 0.000 0.738 122 K HN 0.606 nan 8.250 nan 0.000 0.443 123 E N 0.028 120.238 120.200 0.016 0.000 2.441 123 E HA 0.068 4.418 4.350 -0.001 0.000 0.212 123 E C 0.141 176.753 176.600 0.021 0.000 0.840 123 E CA -0.180 56.233 56.400 0.023 0.000 1.143 123 E CB 0.593 30.316 29.700 0.038 0.000 1.153 123 E HN 0.288 nan 8.360 nan 0.000 0.539 124 Q N 0.056 119.864 119.800 0.013 0.000 2.891 124 Q HA 0.271 4.610 4.340 -0.001 0.000 0.242 124 Q C -2.363 173.634 176.000 -0.005 0.000 0.959 124 Q CA -1.811 53.999 55.803 0.011 0.000 0.707 124 Q CB 1.977 30.730 28.738 0.025 0.000 1.283 124 Q HN 0.063 nan 8.270 nan 0.000 0.480 125 P HA -0.161 nan 4.420 nan 0.000 0.219 125 P C 0.306 177.600 177.300 -0.010 0.000 1.146 125 P CA 1.048 64.143 63.100 -0.008 0.000 0.808 125 P CB 0.412 32.110 31.700 -0.003 0.000 0.779 126 E N -1.025 119.172 120.200 -0.005 0.000 2.489 126 E HA 0.049 4.398 4.350 -0.001 0.000 0.193 126 E C 0.527 177.121 176.600 -0.010 0.000 1.057 126 E CA -0.219 56.178 56.400 -0.005 0.000 0.866 126 E CB -0.412 29.289 29.700 0.003 0.000 0.916 126 E HN 0.218 nan 8.360 nan 0.000 0.500 127 L N 1.659 122.868 121.223 -0.023 0.000 2.410 127 L HA 0.319 4.659 4.340 -0.001 0.000 0.273 127 L C 0.081 176.910 176.870 -0.068 0.000 1.144 127 L CA 0.194 55.007 54.840 -0.045 0.000 0.863 127 L CB 0.220 42.231 42.059 -0.080 0.000 1.140 127 L HN 0.047 nan 8.230 nan 0.000 0.463 128 E N 3.239 123.404 120.200 -0.059 0.000 2.449 128 E HA 0.624 4.973 4.350 -0.001 0.000 0.278 128 E C -1.227 175.336 176.600 -0.062 0.000 0.992 128 E CA -0.436 55.927 56.400 -0.062 0.000 0.807 128 E CB 1.171 30.852 29.700 -0.031 0.000 1.350 128 E HN 0.520 nan 8.360 nan 0.000 0.462 129 V N 2.176 122.053 119.914 -0.063 0.000 2.521 129 V HA 0.123 4.242 4.120 -0.001 0.000 0.286 129 V C 1.410 177.480 176.094 -0.040 0.000 1.034 129 V CA 1.121 63.382 62.300 -0.065 0.000 1.045 129 V CB 0.664 32.452 31.823 -0.059 0.000 0.974 129 V HN 0.909 nan 8.190 nan 0.000 0.480 130 Q N 4.915 124.680 119.800 -0.058 0.000 2.373 130 Q HA 0.201 4.540 4.340 -0.001 0.000 0.210 130 Q C 0.032 176.124 176.000 0.153 0.000 0.913 130 Q CA 0.272 56.103 55.803 0.046 0.000 0.911 130 Q CB 0.553 29.359 28.738 0.114 0.000 1.040 130 Q HN 0.805 nan 8.270 nan 0.000 0.521 131 Y N -2.032 118.239 120.300 -0.049 0.000 2.641 131 Y HA 0.450 5.000 4.550 -0.001 0.000 0.333 131 Y C -1.327 174.490 175.900 -0.138 0.000 1.174 131 Y CA -1.623 56.421 58.100 -0.093 0.000 1.057 131 Y CB 0.835 39.254 38.460 -0.068 0.000 1.322 131 Y HN -0.195 nan 8.280 nan 0.000 0.457 132 Q N 1.501 121.241 119.800 -0.099 0.000 2.368 132 Q HA 0.536 4.875 4.340 -0.001 0.000 0.237 132 Q C 0.393 176.347 176.000 -0.078 0.000 0.987 132 Q CA 0.461 56.037 55.803 -0.378 0.000 0.896 132 Q CB 1.295 29.369 28.738 -1.106 0.000 1.241 132 Q HN 1.259 nan 8.270 nan 0.000 0.485 133 G N 1.023 109.880 108.800 0.094 0.000 2.725 133 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.220 133 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.220 133 G C -0.798 174.179 174.900 0.128 0.000 1.357 133 G CA -0.550 44.692 45.100 0.237 0.000 0.866 133 G HN 0.634 nan 8.290 nan 0.000 0.548 134 R N -0.995 119.578 120.500 0.123 0.000 2.641 134 R HA 0.446 4.785 4.340 -0.001 0.000 0.269 134 R C 0.812 177.135 176.300 0.038 0.000 1.074 134 R CA -0.001 56.133 56.100 0.056 0.000 1.133 134 R CB 0.017 30.352 30.300 0.059 0.000 1.029 134 R HN 0.719 nan 8.270 nan 0.000 0.488 135 c N 3.094 121.664 118.600 -0.049 0.000 2.676 135 c HA 0.231 4.801 4.570 -0.001 0.000 0.416 135 c C 0.144 174.271 174.090 0.063 0.000 1.299 135 c CA -0.224 56.080 56.329 -0.041 0.000 2.048 135 c CB 0.075 42.507 42.510 -0.130 0.000 2.713 135 c HN 0.596 nan 8.230 nan 0.000 0.624 136 K N 1.842 122.317 120.400 0.124 0.000 2.395 136 K HA 0.462 4.781 4.320 -0.001 0.000 0.247 136 K C -0.841 175.759 176.600 0.001 0.000 0.973 136 K CA -0.719 55.603 56.287 0.058 0.000 0.828 136 K CB 1.554 34.085 32.500 0.053 0.000 1.272 136 K HN 0.513 nan 8.250 nan 0.000 0.439 137 K N 1.719 122.114 120.400 -0.008 0.000 2.185 137 K HA 0.283 4.602 4.320 -0.001 0.000 0.269 137 K C -0.239 176.346 176.600 -0.024 0.000 0.987 137 K CA 0.039 56.318 56.287 -0.014 0.000 0.865 137 K CB 1.244 33.740 32.500 -0.005 0.000 1.090 137 K HN 0.967 nan 8.250 nan 0.000 0.450 138 T N -1.278 113.261 114.554 -0.026 0.000 0.541 138 T HA -0.204 4.145 4.350 -0.001 0.000 0.774 138 T C 0.631 175.286 174.700 -0.076 0.000 0.992 138 T CA -0.002 62.074 62.100 -0.040 0.000 4.077 138 T CB -1.232 67.614 68.868 -0.037 0.000 2.303 138 T HN 0.755 nan 8.240 nan 0.000 0.398 139 c N 2.148 120.692 118.600 -0.094 0.000 2.673 139 c HA 0.330 4.900 4.570 -0.001 0.000 0.274 139 c C 1.630 175.603 174.090 -0.194 0.000 1.276 139 c CA 0.156 56.393 56.329 -0.153 0.000 1.701 139 c CB -1.668 40.761 42.510 -0.134 0.000 1.836 139 c HN 0.849 nan 8.230 nan 0.000 0.596 140 R N 1.962 122.374 120.500 -0.146 0.000 2.458 140 R HA 0.008 4.348 4.340 -0.001 0.000 0.303 140 R C -0.017 176.162 176.300 -0.200 0.000 1.013 140 R CA 0.930 56.939 56.100 -0.152 0.000 1.026 140 R CB -0.066 30.183 30.300 -0.086 0.000 0.948 140 R HN 0.434 nan 8.270 nan 0.000 0.417 141 D N 1.852 122.061 120.400 -0.318 0.000 2.945 141 D HA -0.147 4.493 4.640 -0.001 0.000 0.225 141 D C -0.838 175.187 176.300 -0.459 0.000 1.158 141 D CA 0.883 54.648 54.000 -0.391 0.000 0.805 141 D CB -0.910 39.859 40.800 -0.052 0.000 1.098 141 D HN 0.208 nan 8.370 nan 0.000 0.426 142 V N 1.200 120.779 119.914 -0.558 0.000 2.348 142 V HA 0.297 4.416 4.120 -0.001 0.000 0.270 142 V C 0.340 176.065 176.094 -0.615 0.000 1.037 142 V CA -0.331 61.667 62.300 -0.504 0.000 0.872 142 V CB 0.534 32.047 31.823 -0.515 0.000 1.002 142 V HN -0.025 nan 8.190 nan 0.000 0.464 143 F N 3.503 123.340 119.950 -0.187 0.000 2.293 143 F HA 0.377 4.903 4.527 -0.001 0.000 0.370 143 F C 0.797 176.512 175.800 -0.141 0.000 1.090 143 F CA -0.517 57.404 58.000 -0.133 0.000 1.133 143 F CB 0.606 39.555 39.000 -0.086 0.000 1.360 143 F HN 0.365 nan 8.300 nan 0.000 0.489 144 c N 5.220 123.800 118.600 -0.034 0.000 2.653 144 c HA 0.239 4.808 4.570 -0.001 0.000 0.421 144 c C -1.319 172.785 174.090 0.023 0.000 1.334 144 c CA -0.946 55.363 56.329 -0.033 0.000 1.885 144 c CB -0.468 42.008 42.510 -0.056 0.000 2.645 144 c HN 0.519 nan 8.230 nan 0.000 0.601 145 P HA 0.399 nan 4.420 nan 0.000 0.274 145 P C 0.585 177.893 177.300 0.013 0.000 1.237 145 P CA 0.931 64.039 63.100 0.014 0.000 0.793 145 P CB 0.406 32.108 31.700 0.004 0.000 0.977 146 G N 1.637 110.441 108.800 0.007 0.000 2.596 146 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.295 146 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.295 146 G C 0.744 175.648 174.900 0.007 0.000 1.240 146 G CA 0.725 45.828 45.100 0.006 0.000 0.985 146 G HN 0.859 nan 8.290 nan 0.000 0.555 147 S N -0.097 115.607 115.700 0.006 0.000 2.614 147 S HA 0.526 4.995 4.470 -0.001 0.000 0.230 147 S C 0.893 175.495 174.600 0.003 0.000 0.952 147 S CA 0.884 59.086 58.200 0.003 0.000 0.949 147 S CB -0.194 63.006 63.200 0.001 0.000 0.786 147 S HN 1.996 nan 8.310 nan 0.000 0.478 148 S N 0.781 116.485 115.700 0.006 0.000 2.610 148 S HA 0.669 5.139 4.470 -0.001 0.000 0.273 148 S C -0.105 174.491 174.600 -0.006 0.000 1.274 148 S CA -0.423 57.781 58.200 0.006 0.000 1.023 148 S CB 1.222 64.434 63.200 0.020 0.000 0.962 148 S HN 0.235 nan 8.310 nan 0.000 0.523 149 T N 0.814 115.360 114.554 -0.012 0.000 2.916 149 T HA 0.475 4.824 4.350 -0.001 0.000 0.292 149 T C -0.666 174.010 174.700 -0.040 0.000 1.064 149 T CA -0.561 61.520 62.100 -0.032 0.000 1.011 149 T CB 1.341 70.192 68.868 -0.027 0.000 1.152 149 T HN 0.951 nan 8.240 nan 0.000 0.510 150 c N 3.335 121.890 118.600 -0.075 0.000 2.388 150 c HA 0.870 5.439 4.570 -0.001 0.000 0.362 150 c C -0.063 174.006 174.090 -0.036 0.000 1.266 150 c CA -0.172 56.106 56.329 -0.085 0.000 2.028 150 c CB -1.358 41.048 42.510 -0.174 0.000 2.440 150 c HN 0.755 nan 8.230 nan 0.000 0.547 151 V N 5.317 125.244 119.914 0.022 0.000 3.130 151 V HA 0.901 5.021 4.120 -0.001 0.000 0.310 151 V C -0.431 175.730 176.094 0.112 0.000 1.158 151 V CA -0.489 61.834 62.300 0.039 0.000 1.029 151 V CB 1.199 33.039 31.823 0.028 0.000 1.057 151 V HN 1.095 nan 8.190 nan 0.000 0.436 152 V N -0.017 119.950 119.914 0.088 0.000 2.769 152 V HA 0.828 4.948 4.120 -0.001 0.000 0.312 152 V C -0.131 176.042 176.094 0.132 0.000 1.058 152 V CA -0.214 62.169 62.300 0.139 0.000 0.952 152 V CB 1.351 33.212 31.823 0.063 0.000 1.019 152 V HN 1.220 nan 8.190 nan 0.000 0.445 153 D N 2.801 123.324 120.400 0.204 0.000 2.453 153 D HA 0.131 4.771 4.640 -0.001 0.000 0.282 153 D C 1.217 177.559 176.300 0.069 0.000 1.222 153 D CA 0.119 54.183 54.000 0.107 0.000 1.079 153 D CB 0.196 41.082 40.800 0.143 0.000 1.128 153 D HN 0.619 nan 8.370 nan 0.000 0.568 154 Q N -1.111 118.715 119.800 0.043 0.000 2.436 154 Q HA -0.048 4.291 4.340 -0.001 0.000 0.209 154 Q C 0.255 176.278 176.000 0.037 0.000 0.965 154 Q CA 1.079 56.899 55.803 0.027 0.000 0.910 154 Q CB -0.608 28.137 28.738 0.013 0.000 0.980 154 Q HN 0.476 nan 8.270 nan 0.000 0.491 155 T N 1.015 115.603 114.554 0.058 0.000 3.182 155 T HA 0.147 4.496 4.350 -0.001 0.000 0.277 155 T C -0.051 174.680 174.700 0.050 0.000 1.013 155 T CA 0.032 62.162 62.100 0.050 0.000 0.900 155 T CB -0.026 68.874 68.868 0.053 0.000 1.098 155 T HN 0.289 nan 8.240 nan 0.000 0.543 156 N N 1.951 120.686 118.700 0.057 0.000 2.850 156 N HA -0.141 4.598 4.740 -0.001 0.000 0.249 156 N C -0.838 174.697 175.510 0.040 0.000 1.060 156 N CA 0.340 53.416 53.050 0.043 0.000 0.825 156 N CB -1.503 36.998 38.487 0.023 0.000 1.132 156 N HN 0.403 nan 8.380 nan 0.000 0.564 157 N N 0.649 119.391 118.700 0.070 0.000 2.520 157 N HA 0.375 5.115 4.740 -0.001 0.000 0.273 157 N C 0.180 175.664 175.510 -0.044 0.000 1.155 157 N CA 0.530 53.574 53.050 -0.010 0.000 0.967 157 N CB 0.990 39.458 38.487 -0.033 0.000 1.092 157 N HN 0.365 nan 8.380 nan 0.000 0.457 158 A N 2.740 125.481 122.820 -0.133 0.000 2.328 158 A HA 0.494 4.813 4.320 -0.001 0.000 0.284 158 A C -1.003 176.438 177.584 -0.238 0.000 1.160 158 A CA -0.243 51.732 52.037 -0.102 0.000 0.818 158 A CB 0.026 18.951 19.000 -0.125 0.000 1.087 158 A HN 0.632 nan 8.150 nan 0.000 0.504 159 Y N 0.053 120.398 120.300 0.075 0.000 2.485 159 Y HA 0.427 4.976 4.550 -0.001 0.000 0.345 159 Y C 0.070 175.998 175.900 0.048 0.000 0.998 159 Y CA -0.701 57.481 58.100 0.136 0.000 1.059 159 Y CB 1.971 40.478 38.460 0.079 0.000 1.234 159 Y HN 0.622 nan 8.280 nan 0.000 0.461 160 c N 4.049 122.797 118.600 0.247 0.000 2.265 160 c HA 0.729 5.298 4.570 -0.001 0.000 0.332 160 c C 0.248 174.412 174.090 0.124 0.000 1.248 160 c CA -0.793 55.606 56.329 0.117 0.000 1.727 160 c CB -1.049 41.523 42.510 0.102 0.000 2.348 160 c HN 0.624 nan 8.230 nan 0.000 0.519 161 V N 1.749 121.704 119.914 0.069 0.000 3.158 161 V HA 0.751 4.870 4.120 -0.001 0.000 0.311 161 V C -0.302 175.802 176.094 0.016 0.000 1.181 161 V CA -0.391 61.935 62.300 0.043 0.000 1.054 161 V CB 1.856 33.693 31.823 0.024 0.000 1.085 161 V HN 0.611 nan 8.190 nan 0.000 0.446 162 T N 1.458 116.015 114.554 0.005 0.000 2.853 162 T HA 0.320 4.669 4.350 -0.001 0.000 0.317 162 T C -0.186 174.504 174.700 -0.016 0.000 1.059 162 T CA -0.030 62.068 62.100 -0.005 0.000 0.954 162 T CB -0.035 68.831 68.868 -0.004 0.000 0.994 162 T HN 0.900 nan 8.240 nan 0.000 0.479 163 c N 5.009 123.598 118.600 -0.019 0.000 2.610 163 c HA 0.183 4.753 4.570 -0.001 0.000 0.382 163 c C 1.371 175.442 174.090 -0.032 0.000 1.287 163 c CA -1.127 55.185 56.329 -0.028 0.000 1.640 163 c CB -1.893 40.601 42.510 -0.028 0.000 2.335 163 c HN 0.831 nan 8.230 nan 0.000 0.577 164 N N 2.632 121.309 118.700 -0.039 0.000 2.359 164 N HA -0.032 4.707 4.740 -0.001 0.000 0.261 164 N C 0.684 176.163 175.510 -0.053 0.000 1.267 164 N CA 0.776 53.799 53.050 -0.045 0.000 0.864 164 N CB 0.371 38.826 38.487 -0.053 0.000 1.063 164 N HN 0.581 nan 8.380 nan 0.000 0.474 165 R N 2.804 123.275 120.500 -0.048 0.000 2.577 165 R HA 0.374 4.714 4.340 -0.001 0.000 0.344 165 R C -0.441 175.823 176.300 -0.060 0.000 1.037 165 R CA -0.121 55.950 56.100 -0.049 0.000 1.102 165 R CB 0.332 30.614 30.300 -0.029 0.000 1.313 165 R HN 0.553 nan 8.270 nan 0.000 0.561 166 I N 0.780 121.307 120.570 -0.072 0.000 2.420 166 I HA 0.283 4.452 4.170 -0.001 0.000 0.282 166 I C -0.597 175.450 176.117 -0.116 0.000 1.019 166 I CA -0.704 60.550 61.300 -0.076 0.000 1.130 166 I CB 1.708 39.678 38.000 -0.050 0.000 1.262 166 I HN 0.029 nan 8.210 nan 0.000 0.454 167 c N 6.864 125.361 118.600 -0.172 0.000 2.351 167 c HA 0.475 5.045 4.570 -0.001 0.000 0.326 167 c C -1.988 172.032 174.090 -0.116 0.000 1.272 167 c CA -1.324 54.865 56.329 -0.233 0.000 1.650 167 c CB 1.163 43.308 42.510 -0.610 0.000 2.257 167 c HN 0.516 nan 8.230 nan 0.000 0.505 168 P HA 0.104 nan 4.420 nan 0.000 0.265 168 P C 0.312 177.645 177.300 0.055 0.000 1.222 168 P CA 0.432 63.528 63.100 -0.007 0.000 0.767 168 P CB 0.439 32.132 31.700 -0.012 0.000 0.801 175 Q N 0.576 120.248 119.800 -0.214 0.000 2.553 175 Q HA 0.462 4.801 4.340 -0.001 0.000 0.395 175 Q C -0.766 175.151 176.000 -0.138 0.000 0.971 175 Q CA -0.763 54.971 55.803 -0.115 0.000 1.090 175 Q CB -0.531 28.154 28.738 -0.088 0.000 1.328 175 Q HN 0.434 nan 8.270 nan 0.000 0.413 176 Y N 0.941 121.258 120.300 0.027 0.000 2.411 176 Y HA 0.292 4.841 4.550 -0.001 0.000 0.333 176 Y C 0.202 176.125 175.900 0.038 0.000 1.186 176 Y CA 0.015 58.130 58.100 0.025 0.000 1.381 176 Y CB 0.686 39.154 38.460 0.013 0.000 1.273 176 Y HN 0.323 nan 8.280 nan 0.000 0.546 177 L N 2.764 124.108 121.223 0.201 0.000 2.388 177 L HA 0.494 4.834 4.340 -0.001 0.000 0.264 177 L C -1.110 175.807 176.870 0.078 0.000 0.998 177 L CA -0.877 54.033 54.840 0.116 0.000 0.817 177 L CB 2.157 44.271 42.059 0.092 0.000 1.338 177 L HN 0.638 nan 8.230 nan 0.000 0.414 178 c N 1.984 120.517 118.600 -0.111 0.000 2.264 178 c HA 0.761 5.331 4.570 -0.001 0.000 0.324 178 c C 0.832 174.794 174.090 -0.213 0.000 1.267 178 c CA -0.471 55.693 56.329 -0.275 0.000 1.618 178 c CB -0.135 41.872 42.510 -0.839 0.000 2.278 178 c HN 0.900 nan 8.230 nan 0.000 0.499 179 G N 4.592 113.407 108.800 0.024 0.000 2.503 179 G HA2 0.144 4.103 3.960 -0.001 0.000 0.257 179 G HA3 0.144 4.103 3.960 -0.001 0.000 0.257 179 G C 0.761 175.631 174.900 -0.051 0.000 1.214 179 G CA -0.269 44.861 45.100 0.050 0.000 0.839 179 G HN 0.848 nan 8.290 nan 0.000 0.559 180 N N 0.530 119.196 118.700 -0.056 0.000 2.513 180 N HA -0.114 4.625 4.740 -0.001 0.000 0.187 180 N C 1.404 176.884 175.510 -0.050 0.000 1.056 180 N CA 1.210 54.220 53.050 -0.067 0.000 0.907 180 N CB 0.146 38.597 38.487 -0.060 0.000 0.954 180 N HN 0.703 nan 8.380 nan 0.000 0.445 181 D N -1.211 119.184 120.400 -0.008 0.000 2.340 181 D HA 0.088 4.727 4.640 -0.001 0.000 0.220 181 D C 1.215 177.502 176.300 -0.022 0.000 1.039 181 D CA 0.503 54.502 54.000 -0.001 0.000 0.866 181 D CB -0.442 40.385 40.800 0.046 0.000 0.913 181 D HN 0.136 nan 8.370 nan 0.000 0.523 182 G N -0.434 108.340 108.800 -0.044 0.000 2.148 182 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.254 182 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.254 182 G C 0.050 174.901 174.900 -0.082 0.000 0.981 182 G CA 0.296 45.359 45.100 -0.060 0.000 0.670 182 G HN 0.393 nan 8.290 nan 0.000 0.528 183 V N 0.983 120.841 119.914 -0.093 0.000 2.481 183 V HA 0.596 4.716 4.120 -0.001 0.000 0.286 183 V C 0.828 176.708 176.094 -0.356 0.000 1.042 183 V CA -0.131 62.018 62.300 -0.252 0.000 0.928 183 V CB 1.745 33.349 31.823 -0.366 0.000 0.986 183 V HN 0.260 nan 8.190 nan 0.000 0.462 184 T N 4.957 119.289 114.554 -0.369 0.000 2.780 184 T HA 0.490 4.839 4.350 -0.001 0.000 0.294 184 T C -0.747 173.702 174.700 -0.418 0.000 0.949 184 T CA 0.233 62.176 62.100 -0.261 0.000 1.074 184 T CB -0.019 68.766 68.868 -0.138 0.000 0.910 184 T HN 0.428 nan 8.240 nan 0.000 0.501 185 Y N 0.864 121.176 120.300 0.020 0.000 2.446 185 Y HA 0.321 4.870 4.550 -0.001 0.000 0.338 185 Y C 1.679 177.576 175.900 -0.005 0.000 1.055 185 Y CA -0.976 57.123 58.100 -0.001 0.000 1.101 185 Y CB 1.554 40.022 38.460 0.013 0.000 1.221 185 Y HN 0.698 nan 8.280 nan 0.000 0.460 186 S N -0.310 115.353 115.700 -0.062 0.000 2.489 186 S HA 0.102 4.571 4.470 -0.001 0.000 0.228 186 S C 0.396 174.857 174.600 -0.231 0.000 0.995 186 S CA 0.597 58.630 58.200 -0.277 0.000 0.934 186 S CB -0.258 62.673 63.200 -0.448 0.000 0.771 186 S HN 0.657 nan 8.310 nan 0.000 0.522 187 S N -1.380 114.342 115.700 0.036 0.000 2.611 187 S HA 0.769 5.238 4.470 -0.001 0.000 0.268 187 S C 0.752 175.413 174.600 0.102 0.000 1.156 187 S CA -0.422 57.829 58.200 0.085 0.000 0.817 187 S CB 0.764 64.051 63.200 0.144 0.000 1.122 187 S HN 0.500 nan 8.310 nan 0.000 0.466 188 A N 0.425 123.263 122.820 0.030 0.000 1.892 188 A HA -0.079 4.241 4.320 -0.001 0.000 0.218 188 A C 2.516 180.081 177.584 -0.032 0.000 1.188 188 A CA 2.076 54.104 52.037 -0.015 0.000 0.631 188 A CB -1.678 17.306 19.000 -0.026 0.000 0.822 188 A HN 1.371 nan 8.150 nan 0.000 0.447 189 c N -0.780 117.805 118.600 -0.025 0.000 2.398 189 c HA -0.195 4.375 4.570 -0.001 0.000 0.276 189 c C 2.642 176.659 174.090 -0.121 0.000 1.222 189 c CA 1.484 57.759 56.329 -0.091 0.000 1.746 189 c CB -1.637 40.792 42.510 -0.135 0.000 2.039 189 c HN 0.697 nan 8.230 nan 0.000 0.470 190 H N -0.500 118.550 119.070 -0.034 0.000 2.353 190 H HA -0.122 4.433 4.556 -0.001 0.000 0.300 190 H C 2.121 177.378 175.328 -0.118 0.000 1.090 190 H CA 1.877 57.929 56.048 0.006 0.000 1.327 190 H CB -0.570 29.266 29.762 0.123 0.000 1.383 190 H HN 0.498 nan 8.280 nan 0.000 0.508 191 L N 1.580 122.701 121.223 -0.170 0.000 2.046 191 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 191 L C 2.439 179.088 176.870 -0.368 0.000 1.077 191 L CA 1.416 55.861 54.840 -0.658 0.000 0.747 191 L CB -0.383 41.331 42.059 -0.575 0.000 0.896 191 L HN -0.039 nan 8.230 nan 0.000 0.432 192 R N 0.001 120.378 120.500 -0.204 0.000 2.081 192 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 192 R C 2.476 178.705 176.300 -0.119 0.000 1.131 192 R CA 2.015 58.028 56.100 -0.145 0.000 0.960 192 R CB -0.690 29.544 30.300 -0.109 0.000 0.856 192 R HN 0.490 nan 8.270 nan 0.000 0.436 193 K N 0.978 121.316 120.400 -0.105 0.000 2.032 193 K HA -0.048 4.272 4.320 -0.001 0.000 0.209 193 K C 2.164 178.736 176.600 -0.047 0.000 1.048 193 K CA 1.645 57.890 56.287 -0.071 0.000 0.927 193 K CB -1.175 31.283 32.500 -0.070 0.000 0.712 193 K HN 0.361 nan 8.250 nan 0.000 0.441 194 A N 0.726 123.520 122.820 -0.043 0.000 1.933 194 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 194 A C 2.615 180.172 177.584 -0.046 0.000 1.175 194 A CA 2.425 54.459 52.037 -0.004 0.000 0.628 194 A CB -0.976 18.072 19.000 0.080 0.000 0.814 194 A HN 0.517 nan 8.150 nan 0.000 0.444 195 T N -1.269 113.222 114.554 -0.106 0.000 2.737 195 T HA -0.181 4.168 4.350 -0.001 0.000 0.265 195 T C 1.931 176.596 174.700 -0.058 0.000 1.038 195 T CA 1.412 63.458 62.100 -0.090 0.000 1.144 195 T CB -0.727 68.071 68.868 -0.116 0.000 0.866 195 T HN 0.580 nan 8.240 nan 0.000 0.434 196 c N 0.950 119.515 118.600 -0.059 0.000 2.413 196 c HA 0.028 4.597 4.570 -0.001 0.000 0.276 196 c C 2.640 176.711 174.090 -0.032 0.000 1.248 196 c CA 0.535 56.837 56.329 -0.044 0.000 1.742 196 c CB -1.440 41.041 42.510 -0.047 0.000 2.017 196 c HN 0.517 nan 8.230 nan 0.000 0.481 197 L N -0.213 120.995 121.223 -0.025 0.000 2.156 197 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 197 L C 2.400 179.261 176.870 -0.015 0.000 1.095 197 L CA 0.793 55.623 54.840 -0.015 0.000 0.770 197 L CB -0.676 41.382 42.059 -0.002 0.000 0.914 197 L HN 0.339 nan 8.230 nan 0.000 0.439 198 L N 0.373 121.588 121.223 -0.014 0.000 2.131 198 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 198 L C 1.515 178.372 176.870 -0.022 0.000 1.092 198 L CA 1.885 56.718 54.840 -0.013 0.000 0.759 198 L CB -0.571 41.483 42.059 -0.010 0.000 0.903 198 L HN 0.392 nan 8.230 nan 0.000 0.435 199 G N -0.746 108.039 108.800 -0.026 0.000 2.176 199 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.232 199 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.232 199 G C 0.395 175.285 174.900 -0.018 0.000 0.986 199 G CA 0.260 45.344 45.100 -0.026 0.000 0.643 199 G HN 0.716 nan 8.290 nan 0.000 0.522 200 R N -1.325 119.163 120.500 -0.021 0.000 2.712 200 R HA 0.665 5.005 4.340 -0.001 0.000 0.272 200 R C -0.416 175.867 176.300 -0.028 0.000 1.032 200 R CA -0.284 55.806 56.100 -0.017 0.000 0.874 200 R CB 0.147 30.439 30.300 -0.013 0.000 1.256 200 R HN 0.203 nan 8.270 nan 0.000 0.468 201 S N 0.705 116.387 115.700 -0.029 0.000 2.552 201 S HA 0.126 4.595 4.470 -0.001 0.000 0.289 201 S C 0.982 175.557 174.600 -0.042 0.000 1.304 201 S CA -0.176 57.999 58.200 -0.041 0.000 1.063 201 S CB 0.339 63.517 63.200 -0.037 0.000 0.848 201 S HN 0.486 nan 8.310 nan 0.000 0.499 202 I N 1.566 122.102 120.570 -0.057 0.000 2.900 202 I HA 0.323 4.493 4.170 -0.001 0.000 0.251 202 I C 1.169 177.253 176.117 -0.056 0.000 1.102 202 I CA 0.582 61.852 61.300 -0.050 0.000 1.457 202 I CB -0.374 37.589 38.000 -0.062 0.000 1.285 202 I HN 0.845 nan 8.210 nan 0.000 0.459 203 G N 1.850 110.603 108.800 -0.077 0.000 2.692 203 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.686 203 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.686 203 G C -1.119 173.738 174.900 -0.072 0.000 1.243 203 G CA -0.818 44.241 45.100 -0.068 0.000 0.782 203 G HN 0.173 nan 8.290 nan 0.000 0.625 204 L N 2.104 123.288 121.223 -0.064 0.000 2.281 204 L HA 0.749 5.088 4.340 -0.001 0.000 0.285 204 L C 1.430 178.266 176.870 -0.056 0.000 1.074 204 L CA 1.149 55.952 54.840 -0.063 0.000 0.817 204 L CB 0.952 42.987 42.059 -0.040 0.000 1.168 204 L HN 1.532 nan 8.230 nan 0.000 0.434 205 A N 5.214 127.964 122.820 -0.117 0.000 1.861 205 A HA 0.220 4.539 4.320 -0.001 0.000 0.212 205 A C -0.140 177.481 177.584 0.062 0.000 1.199 205 A CA 1.479 53.464 52.037 -0.086 0.000 0.613 205 A CB -0.281 18.584 19.000 -0.226 0.000 0.846 205 A HN 0.871 nan 8.150 nan 0.000 0.446 206 Y N -4.865 115.450 120.300 0.026 0.000 2.662 206 Y HA 0.618 5.167 4.550 -0.001 0.000 0.334 206 Y C -0.338 175.590 175.900 0.046 0.000 1.185 206 Y CA -1.196 56.923 58.100 0.031 0.000 1.074 206 Y CB 0.015 38.494 38.460 0.031 0.000 1.330 206 Y HN 0.214 nan 8.280 nan 0.000 0.458 207 E N 1.038 121.383 120.200 0.243 0.000 2.398 207 E HA 0.525 4.874 4.350 -0.001 0.000 0.263 207 E C 0.726 177.481 176.600 0.260 0.000 1.046 207 E CA 0.433 56.943 56.400 0.183 0.000 0.908 207 E CB -0.081 29.698 29.700 0.132 0.000 0.963 207 E HN 2.284 nan 8.360 nan 0.000 0.431 208 G N 0.894 109.820 108.800 0.210 0.000 2.655 208 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.680 208 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.680 208 G C -0.281 174.732 174.900 0.188 0.000 1.302 208 G CA -0.278 44.951 45.100 0.214 0.000 0.872 208 G HN 0.782 nan 8.290 nan 0.000 0.540 209 K N -0.843 119.619 120.400 0.104 0.000 2.202 209 K HA 0.455 4.774 4.320 -0.001 0.000 0.264 209 K C 0.617 177.286 176.600 0.115 0.000 1.010 209 K CA -0.297 56.002 56.287 0.021 0.000 0.940 209 K CB 0.837 33.257 32.500 -0.133 0.000 0.983 209 K HN 0.604 nan 8.250 nan 0.000 0.475 210 c N 2.832 121.455 118.600 0.038 0.000 2.657 210 c HA 0.147 4.716 4.570 -0.001 0.000 0.420 210 c C 0.601 174.781 174.090 0.149 0.000 1.323 210 c CA -0.627 55.765 56.329 0.105 0.000 1.894 210 c CB -1.508 40.993 42.510 -0.015 0.000 2.681 210 c HN 0.670 nan 8.230 nan 0.000 0.613 211 I N 0.926 121.642 120.570 0.242 0.000 2.648 211 I HA 0.478 4.647 4.170 -0.001 0.000 0.304 211 I C -0.054 176.134 176.117 0.119 0.000 1.009 211 I CA -0.584 60.789 61.300 0.122 0.000 1.114 211 I CB 0.712 38.756 38.000 0.072 0.000 1.293 211 I HN 0.242 nan 8.210 nan 0.000 0.449 212 K N 4.079 124.522 120.400 0.073 0.000 2.449 212 K HA 0.430 4.749 4.320 -0.001 0.000 0.237 212 K C -0.052 176.606 176.600 0.096 0.000 1.265 212 K CA -0.025 56.306 56.287 0.075 0.000 1.193 212 K CB -0.344 32.182 32.500 0.044 0.000 1.515 212 K HN 0.813 nan 8.250 nan 0.000 0.259 213 A N 1.136 124.046 122.820 0.151 0.000 2.445 213 A HA 0.363 4.682 4.320 -0.001 0.000 0.242 213 A C 1.309 179.032 177.584 0.232 0.000 1.075 213 A CA 0.314 52.457 52.037 0.176 0.000 0.777 213 A CB 0.334 19.490 19.000 0.261 0.000 1.013 213 A HN 0.577 nan 8.150 nan 0.000 0.493 214 K N 0.416 120.846 120.400 0.050 0.000 2.370 214 K HA 0.466 4.786 4.320 -0.001 0.000 0.194 214 K C 0.833 177.166 176.600 -0.445 0.000 1.070 214 K CA 1.394 57.657 56.287 -0.041 0.000 0.998 214 K CB -0.246 32.220 32.500 -0.056 0.000 0.911 214 K HN 1.869 nan 8.250 nan 0.000 0.533 215 S N -2.620 112.699 115.700 -0.636 0.000 2.688 215 S HA 0.272 4.741 4.470 -0.001 0.000 0.275 215 S C 0.810 175.001 174.600 -0.683 0.000 1.175 215 S CA 0.107 57.612 58.200 -1.158 0.000 0.818 215 S CB 0.985 63.790 63.200 -0.659 0.000 1.157 215 S HN 0.217 nan 8.310 nan 0.000 0.482 216 c N 1.238 119.536 118.600 -0.503 0.000 2.419 216 c HA 0.049 4.619 4.570 -0.001 0.000 0.281 216 c C 2.502 176.525 174.090 -0.111 0.000 1.336 216 c CA 1.098 57.360 56.329 -0.111 0.000 1.770 216 c CB -1.666 40.833 42.510 -0.018 0.000 1.929 216 c HN 0.920 nan 8.230 nan 0.000 0.509 217 E N 0.615 120.723 120.200 -0.154 0.000 2.267 217 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 217 E C 1.059 177.603 176.600 -0.094 0.000 0.998 217 E CA 1.005 57.341 56.400 -0.108 0.000 0.830 217 E CB -0.193 29.442 29.700 -0.109 0.000 0.751 217 E HN 0.680 nan 8.360 nan 0.000 0.491 218 D N -0.002 120.337 120.400 -0.102 0.000 2.355 218 D HA 0.063 4.702 4.640 -0.001 0.000 0.218 218 D C 0.355 176.601 176.300 -0.089 0.000 1.004 218 D CA 0.574 54.529 54.000 -0.075 0.000 0.880 218 D CB 0.360 41.128 40.800 -0.053 0.000 0.911 218 D HN 0.166 nan 8.370 nan 0.000 0.528 219 I N 0.860 121.363 120.570 -0.112 0.000 2.389 219 I HA 0.275 4.444 4.170 -0.001 0.000 0.288 219 I C 0.424 176.450 176.117 -0.152 0.000 0.999 219 I CA -0.638 60.541 61.300 -0.202 0.000 1.129 219 I CB 1.659 39.477 38.000 -0.304 0.000 1.288 219 I HN -0.255 nan 8.210 nan 0.000 0.444 220 Q N 5.553 125.267 119.800 -0.142 0.000 2.430 220 Q HA 0.406 4.745 4.340 -0.001 0.000 0.245 220 Q C -0.559 175.397 176.000 -0.074 0.000 1.021 220 Q CA -0.606 55.147 55.803 -0.083 0.000 0.867 220 Q CB 0.869 29.574 28.738 -0.054 0.000 1.210 220 Q HN 0.840 nan 8.270 nan 0.000 0.487 221 c N 2.631 121.199 118.600 -0.053 0.000 2.652 221 c HA 0.739 5.308 4.570 -0.001 0.000 0.412 221 c C 1.344 175.436 174.090 0.003 0.000 1.294 221 c CA 0.301 56.619 56.329 -0.019 0.000 2.127 221 c CB 0.520 43.029 42.510 -0.001 0.000 2.691 221 c HN 0.917 nan 8.230 nan 0.000 0.615 222 T N -1.015 113.553 114.554 0.025 0.000 2.829 222 T HA 0.609 4.959 4.350 -0.001 0.000 0.280 222 T C 0.273 174.991 174.700 0.029 0.000 0.999 222 T CA 0.431 62.547 62.100 0.027 0.000 0.983 222 T CB 1.399 70.290 68.868 0.039 0.000 0.968 222 T HN 2.068 nan 8.240 nan 0.000 0.446 223 G N 1.422 110.234 108.800 0.021 0.000 2.370 223 G HA2 0.307 4.266 3.960 -0.001 0.000 0.268 223 G HA3 0.307 4.266 3.960 -0.001 0.000 0.268 223 G C 0.921 175.831 174.900 0.018 0.000 1.122 223 G CA 0.157 45.269 45.100 0.020 0.000 0.963 223 G HN 2.441 nan 8.290 nan 0.000 0.500 224 G N -1.034 107.774 108.800 0.014 0.000 2.338 224 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.296 224 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.296 224 G C 0.209 175.118 174.900 0.016 0.000 1.040 224 G CA 1.243 46.351 45.100 0.013 0.000 1.004 224 G HN 1.077 nan 8.290 nan 0.000 0.509 225 K N -0.637 119.774 120.400 0.019 0.000 2.281 225 K HA 0.671 4.990 4.320 -0.001 0.000 0.242 225 K C -0.024 176.588 176.600 0.021 0.000 0.971 225 K CA -0.952 55.349 56.287 0.023 0.000 0.834 225 K CB 2.142 34.662 32.500 0.034 0.000 1.181 225 K HN 0.099 nan 8.250 nan 0.000 0.435 226 K N 1.027 121.442 120.400 0.025 0.000 2.259 226 K HA 0.288 4.607 4.320 -0.001 0.000 0.252 226 K C -1.005 175.617 176.600 0.037 0.000 0.936 226 K CA -0.659 55.643 56.287 0.026 0.000 0.810 226 K CB 1.761 34.276 32.500 0.025 0.000 1.143 226 K HN 0.674 nan 8.250 nan 0.000 0.427 227 c N 5.471 124.094 118.600 0.038 0.000 2.585 227 c HA 0.407 4.977 4.570 -0.001 0.000 0.406 227 c C -0.336 173.808 174.090 0.089 0.000 1.312 227 c CA -0.483 55.883 56.329 0.061 0.000 1.924 227 c CB -1.097 41.446 42.510 0.054 0.000 2.578 227 c HN 0.614 nan 8.230 nan 0.000 0.580 228 L N 6.910 128.194 121.223 0.101 0.000 2.349 228 L HA 0.448 4.787 4.340 -0.001 0.000 0.278 228 L C -0.261 176.688 176.870 0.131 0.000 0.996 228 L CA -0.418 54.488 54.840 0.110 0.000 0.825 228 L CB 1.143 43.239 42.059 0.062 0.000 1.243 228 L HN 0.745 nan 8.230 nan 0.000 0.412 229 W N 4.490 125.747 121.300 -0.071 0.000 2.338 229 W HA 0.159 4.818 4.660 -0.001 0.000 0.307 229 W C -0.499 175.891 176.519 -0.215 0.000 1.167 229 W CA -0.128 57.086 57.345 -0.218 0.000 1.208 229 W CB 1.638 30.837 29.460 -0.435 0.000 1.228 229 W HN 0.493 nan 8.180 nan 0.000 0.499 230 D N 5.237 125.195 120.400 -0.736 0.000 2.411 230 D HA 0.081 4.720 4.640 -0.001 0.000 0.225 230 D C 0.535 176.512 176.300 -0.538 0.000 1.156 230 D CA -0.261 53.467 54.000 -0.453 0.000 0.874 230 D CB 0.131 40.714 40.800 -0.362 0.000 1.034 230 D HN 0.261 nan 8.370 nan 0.000 0.502 231 F N 2.299 122.218 119.950 -0.052 0.000 2.558 231 F HA 0.044 4.570 4.527 -0.001 0.000 0.298 231 F C 2.219 178.038 175.800 0.032 0.000 1.119 231 F CA 0.498 58.559 58.000 0.101 0.000 1.451 231 F CB 0.219 39.327 39.000 0.180 0.000 1.091 231 F HN 0.281 nan 8.300 nan 0.000 0.563 232 K N -0.142 120.328 120.400 0.117 0.000 2.103 232 K HA -0.062 4.258 4.320 -0.001 0.000 0.204 232 K C 1.751 178.356 176.600 0.009 0.000 1.052 232 K CA 1.658 57.984 56.287 0.065 0.000 0.945 232 K CB -0.086 32.436 32.500 0.037 0.000 0.722 232 K HN 0.308 nan 8.250 nan 0.000 0.443 233 V N -4.061 115.808 119.914 -0.075 0.000 3.556 233 V HA 0.397 4.516 4.120 -0.001 0.000 0.287 233 V C 0.742 176.752 176.094 -0.142 0.000 1.422 233 V CA 0.229 62.471 62.300 -0.096 0.000 1.038 233 V CB 0.258 32.012 31.823 -0.115 0.000 0.850 233 V HN 0.312 nan 8.190 nan 0.000 0.437 234 G N 1.273 109.934 108.800 -0.232 0.000 2.246 234 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.273 234 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.273 234 G C 0.057 174.623 174.900 -0.556 0.000 1.055 234 G CA 0.596 45.569 45.100 -0.211 0.000 0.851 234 G HN 0.724 nan 8.290 nan 0.000 0.500 235 R N -0.923 118.961 120.500 -1.027 0.000 2.725 235 R HA 0.640 4.979 4.340 -0.001 0.000 0.277 235 R C 0.434 176.039 176.300 -1.159 0.000 0.987 235 R CA -0.305 55.229 56.100 -0.943 0.000 0.901 235 R CB 1.882 31.959 30.300 -0.370 0.000 1.207 235 R HN 0.350 nan 8.270 nan 0.000 0.463 236 G N 0.863 109.271 108.800 -0.653 0.000 2.491 236 G HA2 0.659 4.618 3.960 -0.001 0.000 0.327 236 G HA3 0.659 4.618 3.960 -0.001 0.000 0.327 236 G C -0.835 174.102 174.900 0.061 0.000 1.189 236 G CA -0.638 44.356 45.100 -0.176 0.000 0.956 236 G HN 0.629 nan 8.290 nan 0.000 0.491 237 R N -1.746 118.813 120.500 0.098 0.000 2.739 237 R HA 0.608 4.947 4.340 -0.001 0.000 0.271 237 R C -1.756 174.631 176.300 0.144 0.000 1.010 237 R CA -0.742 55.463 56.100 0.176 0.000 0.897 237 R CB 1.047 31.385 30.300 0.064 0.000 1.236 237 R HN 0.437 nan 8.270 nan 0.000 0.466 238 c N 1.636 120.337 118.600 0.168 0.000 2.281 238 c HA 0.667 5.236 4.570 -0.001 0.000 0.325 238 c C -0.248 173.886 174.090 0.073 0.000 1.282 238 c CA -0.220 56.171 56.329 0.103 0.000 1.640 238 c CB 0.859 43.434 42.510 0.109 0.000 2.288 238 c HN 0.758 nan 8.230 nan 0.000 0.507 239 S N 2.257 117.986 115.700 0.049 0.000 2.566 239 S HA 0.482 4.951 4.470 -0.001 0.000 0.298 239 S C 0.927 175.542 174.600 0.025 0.000 1.083 239 S CA -0.727 57.492 58.200 0.032 0.000 0.978 239 S CB 1.340 64.553 63.200 0.022 0.000 1.073 239 S HN 0.640 nan 8.310 nan 0.000 0.491 240 L N 0.772 122.006 121.223 0.018 0.000 2.042 240 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 240 L C 1.001 177.878 176.870 0.011 0.000 1.076 240 L CA 0.647 55.495 54.840 0.014 0.000 0.749 240 L CB -0.465 41.600 42.059 0.009 0.000 0.893 240 L HN 0.894 nan 8.230 nan 0.000 0.432 241 c N 1.277 119.881 118.600 0.008 0.000 4.274 241 c HA -0.146 4.424 4.570 -0.001 0.000 0.297 241 c C 1.415 175.508 174.090 0.004 0.000 1.446 241 c CA 0.660 56.992 56.329 0.005 0.000 2.016 241 c CB -2.229 40.287 42.510 0.009 0.000 1.273 241 c HN 0.754 nan 8.230 nan 0.000 0.782 242 D N -0.725 119.677 120.400 0.003 0.000 2.407 242 D HA 0.069 4.709 4.640 -0.001 0.000 0.208 242 D C 0.397 176.698 176.300 0.002 0.000 1.083 242 D CA 0.133 54.135 54.000 0.004 0.000 0.844 242 D CB 0.013 40.815 40.800 0.004 0.000 0.967 242 D HN 0.681 nan 8.370 nan 0.000 0.506 243 E N 0.516 120.716 120.200 -0.001 0.000 2.343 243 E HA 0.417 4.766 4.350 -0.001 0.000 0.269 243 E C -0.142 176.458 176.600 -0.001 0.000 1.047 243 E CA -0.382 56.017 56.400 -0.001 0.000 0.874 243 E CB 1.793 31.491 29.700 -0.004 0.000 1.033 243 E HN 0.150 nan 8.360 nan 0.000 0.409 244 L N 1.346 122.570 121.223 0.001 0.000 2.332 244 L HA 0.450 4.789 4.340 -0.001 0.000 0.269 244 L C -0.627 176.245 176.870 0.003 0.000 1.016 244 L CA -1.081 53.761 54.840 0.003 0.000 0.809 244 L CB 1.569 43.630 42.059 0.004 0.000 1.280 244 L HN 0.572 nan 8.230 nan 0.000 0.447 245 c N 1.608 120.211 118.600 0.006 0.000 2.281 245 c HA 0.571 5.140 4.570 -0.001 0.000 0.323 245 c C -1.308 172.788 174.090 0.010 0.000 1.270 245 c CA -1.117 55.217 56.329 0.008 0.000 1.559 245 c CB 0.090 42.606 42.510 0.011 0.000 2.239 245 c HN 0.593 nan 8.230 nan 0.000 0.488 253 P HA 0.453 nan 4.420 nan 0.000 0.268 253 P C -0.130 177.208 177.300 0.063 0.000 1.208 253 P CA -0.079 63.054 63.100 0.056 0.000 0.777 253 P CB 0.978 32.706 31.700 0.047 0.000 0.875 254 V N -1.227 118.730 119.914 0.072 0.000 3.040 254 V HA 0.555 4.674 4.120 -0.001 0.000 0.312 254 V C -0.931 175.181 176.094 0.029 0.000 1.115 254 V CA -0.955 61.376 62.300 0.051 0.000 0.998 254 V CB 1.837 33.688 31.823 0.047 0.000 1.042 254 V HN 0.712 nan 8.190 nan 0.000 0.433 255 c N 3.767 122.303 118.600 -0.106 0.000 2.264 255 c HA 0.880 5.450 4.570 -0.001 0.000 0.324 255 c C 0.893 174.906 174.090 -0.128 0.000 1.267 255 c CA 0.337 56.554 56.329 -0.187 0.000 1.618 255 c CB -0.601 41.585 42.510 -0.540 0.000 2.278 255 c HN 1.460 nan 8.230 nan 0.000 0.499 256 A N 4.129 126.978 122.820 0.047 0.000 2.259 256 A HA 0.521 4.840 4.320 -0.001 0.000 0.278 256 A C 1.270 178.873 177.584 0.031 0.000 1.107 256 A CA 0.358 52.436 52.037 0.069 0.000 0.828 256 A CB 0.318 19.438 19.000 0.200 0.000 1.111 256 A HN 1.475 nan 8.150 nan 0.000 0.498 257 S N -0.477 115.242 115.700 0.030 0.000 2.555 257 S HA -0.104 4.365 4.470 -0.001 0.000 0.230 257 S C 0.648 175.279 174.600 0.051 0.000 0.978 257 S CA 1.131 59.350 58.200 0.031 0.000 0.934 257 S CB -0.411 62.807 63.200 0.031 0.000 0.766 257 S HN 0.780 nan 8.310 nan 0.000 0.533 258 D N 1.172 121.620 120.400 0.079 0.000 2.328 258 D HA 0.022 4.661 4.640 -0.001 0.000 0.226 258 D C 0.076 176.407 176.300 0.053 0.000 1.066 258 D CA -0.181 53.864 54.000 0.075 0.000 0.861 258 D CB -0.997 39.869 40.800 0.111 0.000 0.912 258 D HN 0.263 nan 8.370 nan 0.000 0.521 259 N N -0.482 118.243 118.700 0.041 0.000 2.747 259 N HA -0.155 4.584 4.740 -0.001 0.000 0.249 259 N C -0.462 175.045 175.510 -0.004 0.000 1.107 259 N CA 1.037 54.096 53.050 0.014 0.000 0.707 259 N CB -1.572 36.923 38.487 0.014 0.000 1.054 259 N HN 0.569 nan 8.380 nan 0.000 0.555 260 A N -0.476 122.346 122.820 0.003 0.000 2.356 260 A HA 0.743 5.062 4.320 -0.001 0.000 0.323 260 A C 0.295 177.784 177.584 -0.159 0.000 1.119 260 A CA -0.310 51.660 52.037 -0.112 0.000 0.790 260 A CB 1.224 20.105 19.000 -0.197 0.000 1.273 260 A HN 0.048 nan 8.150 nan 0.000 0.452 261 T N 1.507 115.909 114.554 -0.253 0.000 2.845 261 T HA 0.543 4.892 4.350 -0.001 0.000 0.288 261 T C -1.120 173.350 174.700 -0.384 0.000 0.980 261 T CA 0.606 62.597 62.100 -0.182 0.000 1.071 261 T CB 0.055 68.863 68.868 -0.101 0.000 0.941 261 T HN 0.385 nan 8.240 nan 0.000 0.487 262 Y N -0.108 120.184 120.300 -0.013 0.000 2.499 262 Y HA 0.521 5.071 4.550 -0.001 0.000 0.347 262 Y C 1.145 177.044 175.900 -0.001 0.000 0.987 262 Y CA -1.278 56.818 58.100 -0.006 0.000 1.044 262 Y CB 1.441 39.897 38.460 -0.007 0.000 1.245 262 Y HN 0.702 nan 8.280 nan 0.000 0.461 263 A N 1.225 124.135 122.820 0.150 0.000 2.076 263 A HA 0.042 4.361 4.320 -0.001 0.000 0.220 263 A C 0.939 178.572 177.584 0.081 0.000 1.160 263 A CA 1.982 54.070 52.037 0.086 0.000 0.653 263 A CB -0.229 18.811 19.000 0.067 0.000 0.801 263 A HN 0.507 nan 8.150 nan 0.000 0.455 264 S N -3.267 112.495 115.700 0.103 0.000 2.636 264 S HA 0.323 4.792 4.470 -0.001 0.000 0.268 264 S C 0.333 174.961 174.600 0.047 0.000 1.159 264 S CA 0.183 58.420 58.200 0.062 0.000 0.815 264 S CB 0.745 63.971 63.200 0.042 0.000 1.130 264 S HN 0.310 nan 8.310 nan 0.000 0.471 265 E N -0.115 120.096 120.200 0.019 0.000 2.107 265 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 265 E C 1.823 178.398 176.600 -0.042 0.000 0.982 265 E CA 1.856 58.250 56.400 -0.011 0.000 0.809 265 E CB -0.169 29.527 29.700 -0.006 0.000 0.756 265 E HN 0.705 nan 8.360 nan 0.000 0.459 266 c N -1.121 117.464 118.600 -0.025 0.000 2.673 266 c HA 0.507 5.076 4.570 -0.001 0.000 0.264 266 c C 2.562 176.627 174.090 -0.042 0.000 1.304 266 c CA 0.041 56.348 56.329 -0.037 0.000 1.727 266 c CB -0.328 42.171 42.510 -0.019 0.000 1.932 266 c HN 0.380 nan 8.230 nan 0.000 0.563 267 A N 1.623 124.433 122.820 -0.017 0.000 1.902 267 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 267 A C 2.403 179.911 177.584 -0.128 0.000 1.181 267 A CA 2.022 54.062 52.037 0.005 0.000 0.623 267 A CB -0.778 18.282 19.000 0.100 0.000 0.818 267 A HN 0.694 nan 8.150 nan 0.000 0.443 268 M N -0.422 119.014 119.600 -0.274 0.000 2.086 268 M HA -0.191 4.288 4.480 -0.001 0.000 0.261 268 M C 1.935 177.984 176.300 -0.419 0.000 1.067 268 M CA 2.073 56.944 55.300 -0.714 0.000 1.116 268 M CB -0.275 32.027 32.600 -0.496 0.000 1.348 268 M HN 0.364 nan 8.290 nan 0.000 0.407 269 K N -0.046 120.228 120.400 -0.211 0.000 2.147 269 K HA -0.162 4.157 4.320 -0.001 0.000 0.205 269 K C 1.822 178.365 176.600 -0.094 0.000 1.049 269 K CA 1.548 57.760 56.287 -0.125 0.000 0.936 269 K CB -0.198 32.258 32.500 -0.073 0.000 0.722 269 K HN 0.542 nan 8.250 nan 0.000 0.446 270 E N 0.547 120.696 120.200 -0.085 0.000 2.077 270 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 270 E C 2.080 178.656 176.600 -0.039 0.000 0.989 270 E CA 0.998 57.373 56.400 -0.042 0.000 0.800 270 E CB -0.059 29.631 29.700 -0.016 0.000 0.746 270 E HN 0.320 nan 8.360 nan 0.000 0.452 271 A N 1.438 124.209 122.820 -0.082 0.000 1.902 271 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 271 A C 2.373 179.938 177.584 -0.032 0.000 1.181 271 A CA 1.633 53.648 52.037 -0.035 0.000 0.623 271 A CB -0.550 18.432 19.000 -0.031 0.000 0.818 271 A HN 0.296 nan 8.150 nan 0.000 0.443 272 A N -0.877 121.892 122.820 -0.083 0.000 1.877 272 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 272 A C 2.320 179.911 177.584 0.010 0.000 1.186 272 A CA 1.743 53.763 52.037 -0.028 0.000 0.620 272 A CB -1.349 17.620 19.000 -0.052 0.000 0.822 272 A HN 0.594 nan 8.150 nan 0.000 0.443 273 c N -0.632 117.966 118.600 -0.004 0.000 2.429 273 c HA -0.059 4.510 4.570 -0.001 0.000 0.277 273 c C 3.297 177.400 174.090 0.023 0.000 1.262 273 c CA 1.385 57.721 56.329 0.012 0.000 1.733 273 c CB -1.231 41.280 42.510 0.002 0.000 2.010 273 c HN 0.631 nan 8.230 nan 0.000 0.483 274 S N 1.223 116.936 115.700 0.022 0.000 2.368 274 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 274 S C 2.036 176.661 174.600 0.041 0.000 1.029 274 S CA 1.692 59.910 58.200 0.030 0.000 0.988 274 S CB -0.352 62.867 63.200 0.031 0.000 0.838 274 S HN 0.862 nan 8.310 nan 0.000 0.462 275 S N 0.373 116.105 115.700 0.052 0.000 2.478 275 S HA 0.329 4.798 4.470 -0.001 0.000 0.222 275 S C 1.575 176.232 174.600 0.093 0.000 1.008 275 S CA 0.663 58.905 58.200 0.070 0.000 0.928 275 S CB -0.224 63.024 63.200 0.080 0.000 0.781 275 S HN 0.801 nan 8.310 nan 0.000 0.518 276 G N 0.379 109.234 108.800 0.092 0.000 2.143 276 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.248 276 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.248 276 G C -0.103 174.909 174.900 0.187 0.000 0.991 276 G CA 0.086 45.256 45.100 0.117 0.000 0.689 276 G HN 0.773 nan 8.290 nan 0.000 0.522 277 V N 1.239 121.264 119.914 0.185 0.000 2.378 277 V HA 0.582 4.701 4.120 -0.001 0.000 0.288 277 V C 0.662 176.853 176.094 0.162 0.000 1.016 277 V CA -0.917 61.542 62.300 0.265 0.000 0.840 277 V CB 1.564 33.560 31.823 0.288 0.000 0.994 277 V HN 0.495 nan 8.190 nan 0.000 0.431 278 L N 6.798 128.104 121.223 0.139 0.000 2.540 278 L HA 0.226 4.565 4.340 -0.001 0.000 0.276 278 L C -0.560 176.344 176.870 0.058 0.000 1.212 278 L CA 1.186 56.061 54.840 0.059 0.000 0.893 278 L CB -0.006 42.056 42.059 0.005 0.000 1.138 278 L HN 0.519 nan 8.230 nan 0.000 0.491 279 L N 5.059 126.287 121.223 0.009 0.000 2.381 279 L HA 0.617 4.956 4.340 -0.001 0.000 0.268 279 L C -0.564 176.288 176.870 -0.030 0.000 0.997 279 L CA -0.824 54.009 54.840 -0.011 0.000 0.818 279 L CB 1.985 44.000 42.059 -0.074 0.000 1.310 279 L HN 0.584 nan 8.230 nan 0.000 0.416 280 E N 1.683 121.872 120.200 -0.017 0.000 2.359 280 E HA 0.410 4.760 4.350 -0.001 0.000 0.266 280 E C -1.034 175.554 176.600 -0.021 0.000 0.920 280 E CA -0.845 55.542 56.400 -0.021 0.000 0.788 280 E CB 2.960 32.654 29.700 -0.010 0.000 1.279 280 E HN 0.127 nan 8.360 nan 0.000 0.438 281 V N 2.818 122.719 119.914 -0.021 0.000 2.508 281 V HA 0.031 4.150 4.120 -0.001 0.000 0.281 281 V C 1.565 177.643 176.094 -0.026 0.000 1.041 281 V CA 0.281 62.566 62.300 -0.025 0.000 1.016 281 V CB 0.624 32.440 31.823 -0.011 0.000 0.984 281 V HN 0.528 nan 8.190 nan 0.000 0.478 282 K N 3.093 123.449 120.400 -0.073 0.000 2.067 282 K HA 0.073 4.392 4.320 -0.001 0.000 0.203 282 K C 0.249 176.855 176.600 0.011 0.000 1.048 282 K CA 1.007 57.260 56.287 -0.057 0.000 0.954 282 K CB 0.132 32.569 32.500 -0.106 0.000 0.737 282 K HN 1.038 nan 8.250 nan 0.000 0.444 283 H N -3.361 115.727 119.070 0.031 0.000 3.024 283 H HA 0.293 4.848 4.556 -0.001 0.000 0.324 283 H C -1.257 174.088 175.328 0.029 0.000 1.347 283 H CA -0.949 55.115 56.048 0.025 0.000 1.182 283 H CB 0.533 30.308 29.762 0.021 0.000 1.889 283 H HN -0.243 nan 8.280 nan 0.000 0.528 284 S N 0.914 116.751 115.700 0.229 0.000 2.549 284 S HA 0.562 5.031 4.470 -0.001 0.000 0.279 284 S C 0.632 175.374 174.600 0.238 0.000 1.321 284 S CA 0.418 58.715 58.200 0.162 0.000 1.054 284 S CB 0.427 63.686 63.200 0.098 0.000 0.899 284 S HN 1.426 nan 8.310 nan 0.000 0.497 285 G N 2.157 111.053 108.800 0.160 0.000 2.712 285 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.686 285 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.686 285 G C -0.327 174.677 174.900 0.174 0.000 1.181 285 G CA -0.900 44.288 45.100 0.146 0.000 0.762 285 G HN 0.776 nan 8.290 nan 0.000 0.641 286 S N -0.341 115.424 115.700 0.109 0.000 2.542 286 S HA 0.173 4.643 4.470 -0.001 0.000 0.287 286 S C 1.540 176.233 174.600 0.156 0.000 1.315 286 S CA 0.475 58.726 58.200 0.085 0.000 1.037 286 S CB 0.130 63.359 63.200 0.048 0.000 0.822 286 S HN 1.030 nan 8.310 nan 0.000 0.513 287 c N 0.000 118.652 118.600 0.087 0.000 2.653 287 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 287 c CA 0.000 56.398 56.329 0.115 0.000 1.963 287 c CB 0.000 42.526 42.510 0.027 0.000 2.134 287 c HN 0.000 nan 8.230 nan 0.000 0.568