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 1arz_1_A DATA FIRST_RESID 4 DATA SEQUENCE ANIRVAIAGA GGRMGRQLIQ AALALEGVQL GAALEREGSS LLGSDAGELA DATA SEQUENCE GAGKTGVTVQ SSLDAVKDDF DVFIDFTRPE GTLNHLAFCR QHGKGMVIGT DATA SEQUENCE TGFDEAGKQA IRDAAADIAI VFAANFSVGV NVMLKLLEKA AKVMGDYTDI DATA SEQUENCE EIIEAHHRHK VDAPSGTALA MGEAIAHALD KDLKDCAVYS REGHTGERVP DATA SEQUENCE GTIGFATVRA GDIVGEHTAM FADIGERLEI THKASSRMTF ANGAVRSALW DATA SEQUENCE LSGKESGLFD MRDVLDLNNL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.598 177.584 0.024 0.000 1.274 4 A CA 0.000 52.051 52.037 0.023 0.000 0.836 4 A CB 0.000 19.015 19.000 0.025 0.000 0.831 5 N N 1.261 119.975 118.700 0.025 0.000 2.203 5 N HA 0.239 4.977 4.740 -0.002 0.000 0.207 5 N C -0.301 175.227 175.510 0.030 0.000 1.130 5 N CA 0.392 53.457 53.050 0.024 0.000 0.861 5 N CB 1.308 39.805 38.487 0.018 0.000 1.005 5 N HN 0.688 nan 8.380 nan 0.000 0.507 6 I N 0.689 121.282 120.570 0.038 0.000 2.827 6 I HA 0.313 4.482 4.170 -0.002 0.000 0.298 6 I C -1.323 174.833 176.117 0.065 0.000 1.235 6 I CA -0.788 60.543 61.300 0.051 0.000 1.021 6 I CB 2.317 40.345 38.000 0.047 0.000 1.259 6 I HN -0.216 nan 8.210 nan 0.000 0.427 7 R N 5.530 126.086 120.500 0.094 0.000 2.514 7 R HA 0.625 4.963 4.340 -0.002 0.000 0.301 7 R C -0.465 175.916 176.300 0.135 0.000 0.962 7 R CA -0.678 55.494 56.100 0.120 0.000 0.882 7 R CB 2.073 32.465 30.300 0.154 0.000 1.143 7 R HN 0.489 nan 8.270 nan 0.000 0.452 8 V N -0.715 119.250 119.914 0.086 0.000 3.503 8 V HA 0.935 5.053 4.120 -0.002 0.000 0.294 8 V C -0.008 176.084 176.094 -0.002 0.000 1.102 8 V CA -0.722 61.582 62.300 0.007 0.000 0.979 8 V CB 1.556 33.357 31.823 -0.037 0.000 1.240 8 V HN 0.830 nan 8.190 nan 0.000 0.444 9 A N 0.910 123.624 122.820 -0.177 0.000 3.200 9 A HA 0.537 4.855 4.320 -0.002 0.000 0.274 9 A C -0.464 176.863 177.584 -0.430 0.000 1.220 9 A CA -0.472 51.444 52.037 -0.201 0.000 0.904 9 A CB -0.476 18.304 19.000 -0.367 0.000 1.415 9 A HN 0.790 nan 8.150 nan 0.000 0.630 10 I N 2.271 122.680 120.570 -0.268 0.000 2.705 10 I HA 0.117 4.285 4.170 -0.002 0.000 0.291 10 I C 1.313 177.250 176.117 -0.300 0.000 1.146 10 I CA 0.312 61.429 61.300 -0.305 0.000 1.383 10 I CB 0.254 38.144 38.000 -0.182 0.000 1.454 10 I HN 0.640 nan 8.210 nan 0.000 0.581 11 A N 5.047 127.557 122.820 -0.515 0.000 2.387 11 A HA 0.429 4.747 4.320 -0.002 0.000 0.251 11 A C 1.598 179.120 177.584 -0.103 0.000 1.113 11 A CA 0.140 52.019 52.037 -0.265 0.000 0.794 11 A CB -0.348 18.429 19.000 -0.373 0.000 1.069 11 A HN 1.089 nan 8.150 nan 0.000 0.506 12 G N -1.257 107.554 108.800 0.018 0.000 2.420 12 G HA2 -0.030 3.929 3.960 -0.002 0.000 0.305 12 G HA3 -0.030 3.929 3.960 -0.002 0.000 0.305 12 G C 1.167 176.059 174.900 -0.013 0.000 0.971 12 G CA 1.401 46.514 45.100 0.021 0.000 0.843 12 G HN 2.072 nan 8.290 nan 0.000 0.512 13 A N -0.729 122.077 122.820 -0.022 0.000 2.082 13 A HA -0.040 4.279 4.320 -0.002 0.000 0.224 13 A C 2.653 180.222 177.584 -0.026 0.000 1.179 13 A CA 2.419 54.436 52.037 -0.034 0.000 0.670 13 A CB -0.669 18.322 19.000 -0.015 0.000 0.817 13 A HN 1.607 nan 8.150 nan 0.000 0.475 14 G N -1.316 107.477 108.800 -0.011 0.000 2.623 14 G HA2 0.355 4.314 3.960 -0.002 0.000 0.214 14 G HA3 0.355 4.314 3.960 -0.002 0.000 0.214 14 G C 0.895 175.785 174.900 -0.017 0.000 1.138 14 G CA 0.807 45.901 45.100 -0.010 0.000 0.794 14 G HN 0.828 nan 8.290 nan 0.000 0.535 15 G N -0.124 108.663 108.800 -0.021 0.000 2.529 15 G HA2 0.262 4.221 3.960 -0.002 0.000 0.277 15 G HA3 0.262 4.221 3.960 -0.002 0.000 0.277 15 G C 0.980 175.858 174.900 -0.038 0.000 1.383 15 G CA -0.436 44.648 45.100 -0.026 0.000 1.050 15 G HN 0.253 nan 8.290 nan 0.000 0.526 16 R N -1.517 118.958 120.500 -0.041 0.000 2.062 16 R HA 0.011 4.350 4.340 -0.002 0.000 0.226 16 R C 2.586 178.846 176.300 -0.067 0.000 1.125 16 R CA 1.241 57.313 56.100 -0.047 0.000 0.966 16 R CB -0.382 29.890 30.300 -0.046 0.000 0.861 16 R HN 0.438 nan 8.270 nan 0.000 0.433 17 M N 0.497 120.051 119.600 -0.077 0.000 2.084 17 M HA -0.091 4.387 4.480 -0.002 0.000 0.259 17 M C 2.128 178.334 176.300 -0.156 0.000 1.072 17 M CA 2.172 57.397 55.300 -0.125 0.000 1.107 17 M CB -1.039 31.501 32.600 -0.100 0.000 1.299 17 M HN 0.239 nan 8.290 nan 0.000 0.413 18 G N -0.903 107.822 108.800 -0.124 0.000 2.631 18 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.219 18 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.219 18 G C 1.620 176.456 174.900 -0.107 0.000 1.214 18 G CA 3.044 48.069 45.100 -0.126 0.000 0.785 18 G HN 0.687 nan 8.290 nan 0.000 0.596 19 R N -0.072 120.383 120.500 -0.074 0.000 2.136 19 R HA -0.235 4.103 4.340 -0.002 0.000 0.242 19 R C 2.538 178.799 176.300 -0.065 0.000 1.131 19 R CA 2.563 58.629 56.100 -0.057 0.000 0.937 19 R CB -1.629 28.646 30.300 -0.041 0.000 0.863 19 R HN 0.580 nan 8.270 nan 0.000 0.435 20 Q N 0.286 120.042 119.800 -0.074 0.000 2.014 20 Q HA -0.120 4.219 4.340 -0.002 0.000 0.207 20 Q C 2.517 178.459 176.000 -0.096 0.000 0.993 20 Q CA 1.821 57.581 55.803 -0.072 0.000 0.850 20 Q CB -0.475 28.218 28.738 -0.075 0.000 0.916 20 Q HN 0.649 nan 8.270 nan 0.000 0.417 21 L N 0.065 121.195 121.223 -0.155 0.000 2.089 21 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 21 L C 2.414 179.209 176.870 -0.125 0.000 1.079 21 L CA 0.841 55.566 54.840 -0.191 0.000 0.758 21 L CB -0.378 41.514 42.059 -0.277 0.000 0.891 21 L HN 0.189 nan 8.230 nan 0.000 0.433 22 I N -0.819 119.693 120.570 -0.096 0.000 2.202 22 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 22 I C 2.648 178.738 176.117 -0.045 0.000 1.091 22 I CA 1.328 62.590 61.300 -0.063 0.000 1.368 22 I CB -0.374 37.597 38.000 -0.047 0.000 1.058 22 I HN 0.254 nan 8.210 nan 0.000 0.410 23 Q N 0.326 120.101 119.800 -0.042 0.000 2.045 23 Q HA -0.284 4.054 4.340 -0.002 0.000 0.206 23 Q C 2.463 178.450 176.000 -0.023 0.000 0.991 23 Q CA 1.999 57.786 55.803 -0.026 0.000 0.851 23 Q CB -0.642 28.083 28.738 -0.022 0.000 0.911 23 Q HN 0.606 nan 8.270 nan 0.000 0.418 24 A N 1.607 124.408 122.820 -0.032 0.000 1.892 24 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 24 A C 2.443 180.016 177.584 -0.019 0.000 1.188 24 A CA 2.142 54.164 52.037 -0.024 0.000 0.631 24 A CB -1.059 17.915 19.000 -0.042 0.000 0.822 24 A HN 0.449 nan 8.150 nan 0.000 0.447 25 A N -0.100 122.701 122.820 -0.031 0.000 1.884 25 A HA -0.177 4.141 4.320 -0.002 0.000 0.219 25 A C 2.193 179.774 177.584 -0.005 0.000 1.197 25 A CA 1.884 53.908 52.037 -0.021 0.000 0.637 25 A CB -0.801 18.181 19.000 -0.030 0.000 0.827 25 A HN 0.541 nan 8.150 nan 0.000 0.450 26 L N -1.171 120.048 121.223 -0.007 0.000 1.937 26 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 26 L C 3.119 179.992 176.870 0.004 0.000 1.077 26 L CA 1.304 56.145 54.840 0.000 0.000 0.758 26 L CB -1.360 40.698 42.059 -0.002 0.000 0.888 26 L HN 0.440 nan 8.230 nan 0.000 0.433 27 A N 0.261 123.083 122.820 0.003 0.000 1.863 27 A HA -0.224 4.094 4.320 -0.002 0.000 0.218 27 A C 1.452 179.043 177.584 0.012 0.000 1.233 27 A CA 1.091 53.132 52.037 0.007 0.000 0.655 27 A CB -1.200 17.803 19.000 0.006 0.000 0.839 27 A HN 0.334 nan 8.150 nan 0.000 0.454 28 L N 1.453 122.684 121.223 0.013 0.000 2.780 28 L HA -0.044 4.295 4.340 -0.002 0.000 0.275 28 L C 0.157 177.041 176.870 0.023 0.000 1.153 28 L CA 0.637 55.489 54.840 0.021 0.000 0.993 28 L CB -0.756 41.319 42.059 0.026 0.000 1.319 28 L HN 0.467 nan 8.230 nan 0.000 0.479 29 E N 3.872 124.086 120.200 0.023 0.000 2.465 29 E HA 0.131 4.480 4.350 -0.002 0.000 0.260 29 E C 1.038 177.654 176.600 0.028 0.000 0.980 29 E CA 1.096 57.509 56.400 0.023 0.000 0.927 29 E CB 0.665 30.378 29.700 0.021 0.000 0.934 29 E HN 0.870 nan 8.360 nan 0.000 0.459 30 G N 2.116 110.932 108.800 0.026 0.000 2.194 30 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.236 30 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.236 30 G C 0.125 175.044 174.900 0.032 0.000 0.987 30 G CA 0.198 45.315 45.100 0.029 0.000 0.635 30 G HN 0.619 nan 8.290 nan 0.000 0.520 31 V N -2.204 117.729 119.914 0.031 0.000 2.960 31 V HA 0.891 5.010 4.120 -0.002 0.000 0.315 31 V C -0.267 175.844 176.094 0.029 0.000 1.087 31 V CA -0.844 61.476 62.300 0.033 0.000 0.982 31 V CB 1.937 33.779 31.823 0.032 0.000 1.039 31 V HN 0.487 nan 8.190 nan 0.000 0.437 32 Q N 1.448 121.268 119.800 0.034 0.000 2.394 32 Q HA 0.525 4.864 4.340 -0.002 0.000 0.273 32 Q C -1.470 174.553 176.000 0.039 0.000 1.089 32 Q CA -0.888 54.936 55.803 0.034 0.000 0.812 32 Q CB 2.668 31.429 28.738 0.039 0.000 1.353 32 Q HN 0.951 nan 8.270 nan 0.000 0.438 33 L N 4.454 125.697 121.223 0.033 0.000 2.404 33 L HA 0.270 4.609 4.340 -0.002 0.000 0.277 33 L C 0.913 177.820 176.870 0.062 0.000 1.184 33 L CA 0.370 55.231 54.840 0.034 0.000 1.013 33 L CB -0.073 41.997 42.059 0.018 0.000 1.318 33 L HN 1.058 nan 8.230 nan 0.000 0.435 34 G N 3.247 112.107 108.800 0.099 0.000 2.421 34 G HA2 0.156 4.114 3.960 -0.002 0.000 0.217 34 G HA3 0.156 4.114 3.960 -0.002 0.000 0.217 34 G C 0.507 175.498 174.900 0.152 0.000 1.143 34 G CA 0.798 45.979 45.100 0.135 0.000 0.784 34 G HN 0.665 nan 8.290 nan 0.000 0.541 35 A N -1.817 121.100 122.820 0.161 0.000 2.599 35 A HA 0.860 5.179 4.320 -0.002 0.000 0.290 35 A C -1.391 176.252 177.584 0.100 0.000 1.101 35 A CA 0.054 52.190 52.037 0.166 0.000 0.674 35 A CB 0.978 20.165 19.000 0.311 0.000 1.277 35 A HN 1.463 nan 8.150 nan 0.000 0.419 36 A N 0.322 123.202 122.820 0.099 0.000 2.466 36 A HA 0.636 4.955 4.320 -0.002 0.000 0.284 36 A C -1.547 176.090 177.584 0.089 0.000 1.049 36 A CA -0.226 51.845 52.037 0.056 0.000 0.760 36 A CB 0.508 19.524 19.000 0.027 0.000 1.274 36 A HN 0.937 nan 8.150 nan 0.000 0.412 37 L N 1.091 122.376 121.223 0.102 0.000 2.365 37 L HA 0.982 5.321 4.340 -0.002 0.000 0.267 37 L C 0.242 177.170 176.870 0.097 0.000 1.033 37 L CA -0.125 54.798 54.840 0.139 0.000 0.802 37 L CB 1.537 43.745 42.059 0.247 0.000 1.267 37 L HN 0.874 nan 8.230 nan 0.000 0.457 38 E N -0.480 119.780 120.200 0.100 0.000 2.392 38 E HA 0.275 4.623 4.350 -0.002 0.000 0.281 38 E C -1.253 175.389 176.600 0.069 0.000 1.088 38 E CA -0.803 55.640 56.400 0.072 0.000 0.850 38 E CB 1.015 30.743 29.700 0.046 0.000 1.267 38 E HN 0.363 nan 8.360 nan 0.000 0.438 39 R N 1.966 122.500 120.500 0.056 0.000 2.502 39 R HA 0.023 4.362 4.340 -0.002 0.000 0.292 39 R C -0.328 175.990 176.300 0.030 0.000 0.998 39 R CA 0.032 56.158 56.100 0.043 0.000 1.056 39 R CB 0.359 30.679 30.300 0.034 0.000 0.939 39 R HN 0.604 nan 8.270 nan 0.000 0.411 40 E N 3.143 123.357 120.200 0.023 0.000 2.502 40 E HA 0.011 4.360 4.350 -0.002 0.000 0.261 40 E C 0.812 177.419 176.600 0.011 0.000 0.974 40 E CA 1.544 57.953 56.400 0.014 0.000 0.936 40 E CB 0.362 30.065 29.700 0.005 0.000 0.926 40 E HN 0.764 nan 8.360 nan 0.000 0.459 41 G N 2.259 111.064 108.800 0.009 0.000 2.184 41 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.264 41 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.264 41 G C 0.500 175.405 174.900 0.008 0.000 0.975 41 G CA 0.458 45.562 45.100 0.007 0.000 0.642 41 G HN 1.050 nan 8.290 nan 0.000 0.536 42 S N 0.299 116.006 115.700 0.011 0.000 2.549 42 S HA 0.680 5.149 4.470 -0.002 0.000 0.279 42 S C 1.686 176.291 174.600 0.009 0.000 1.321 42 S CA 0.925 59.131 58.200 0.010 0.000 1.054 42 S CB 0.463 63.671 63.200 0.014 0.000 0.899 42 S HN 1.673 nan 8.310 nan 0.000 0.497 43 S N 2.558 118.261 115.700 0.006 0.000 2.380 43 S HA -0.148 4.320 4.470 -0.002 0.000 0.229 43 S C 1.348 175.951 174.600 0.006 0.000 1.043 43 S CA 1.406 59.609 58.200 0.005 0.000 1.038 43 S CB -0.518 62.684 63.200 0.003 0.000 0.872 43 S HN 0.574 nan 8.310 nan 0.000 0.456 44 L N 1.250 122.477 121.223 0.007 0.000 2.700 44 L HA 0.321 4.660 4.340 -0.002 0.000 0.240 44 L C 0.597 177.474 176.870 0.011 0.000 1.162 44 L CA 0.208 55.053 54.840 0.007 0.000 0.874 44 L CB -1.333 40.730 42.059 0.005 0.000 1.001 44 L HN 0.348 nan 8.230 nan 0.000 0.447 45 L N 0.032 121.263 121.223 0.013 0.000 2.416 45 L HA 0.470 4.809 4.340 -0.002 0.000 0.272 45 L C 1.305 178.184 176.870 0.015 0.000 1.161 45 L CA 1.032 55.882 54.840 0.017 0.000 0.845 45 L CB 0.439 42.509 42.059 0.017 0.000 1.119 45 L HN 0.354 nan 8.230 nan 0.000 0.464 46 G N 2.022 110.833 108.800 0.018 0.000 2.345 46 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 46 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 46 G C 0.627 175.535 174.900 0.014 0.000 1.058 46 G CA 0.396 45.505 45.100 0.015 0.000 0.632 46 G HN 1.195 nan 8.290 nan 0.000 0.508 47 S N 0.899 116.606 115.700 0.012 0.000 2.563 47 S HA 0.415 4.884 4.470 -0.002 0.000 0.284 47 S C 0.186 174.793 174.600 0.011 0.000 1.331 47 S CA 0.758 58.963 58.200 0.009 0.000 1.047 47 S CB 0.259 63.463 63.200 0.007 0.000 0.859 47 S HN 0.394 nan 8.310 nan 0.000 0.514 48 D N 2.379 122.785 120.400 0.010 0.000 2.398 48 D HA 0.391 5.030 4.640 -0.002 0.000 0.250 48 D C 1.664 177.969 176.300 0.009 0.000 1.287 48 D CA 0.692 54.699 54.000 0.011 0.000 0.992 48 D CB -0.090 40.716 40.800 0.010 0.000 1.071 48 D HN 0.655 nan 8.370 nan 0.000 0.514 49 A N 3.927 126.753 122.820 0.011 0.000 1.698 49 A HA -0.362 3.956 4.320 -0.002 0.000 0.304 49 A C 2.201 179.785 177.584 0.000 0.000 3.354 49 A CA 2.832 54.873 52.037 0.006 0.000 0.884 49 A CB -1.624 17.381 19.000 0.009 0.000 0.798 49 A HN 0.614 nan 8.150 nan 0.000 0.543 50 G N -1.217 107.584 108.800 0.002 0.000 2.513 50 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.219 50 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.219 50 G C 1.285 176.184 174.900 -0.002 0.000 1.160 50 G CA 1.354 46.453 45.100 -0.001 0.000 0.767 50 G HN 0.808 nan 8.290 nan 0.000 0.571 51 E N -0.136 120.065 120.200 0.001 0.000 2.114 51 E HA -0.183 4.166 4.350 -0.002 0.000 0.199 51 E C 2.399 178.997 176.600 -0.002 0.000 1.008 51 E CA 0.972 57.372 56.400 0.000 0.000 0.810 51 E CB -0.306 29.395 29.700 0.002 0.000 0.739 51 E HN 0.320 nan 8.360 nan 0.000 0.456 52 L N 0.523 121.744 121.223 -0.003 0.000 2.129 52 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 52 L C 0.898 177.762 176.870 -0.010 0.000 1.087 52 L CA 1.565 56.401 54.840 -0.006 0.000 0.757 52 L CB -0.366 41.689 42.059 -0.007 0.000 0.896 52 L HN 0.017 nan 8.230 nan 0.000 0.434 53 A N -1.647 121.166 122.820 -0.011 0.000 2.802 53 A HA 0.608 4.927 4.320 -0.002 0.000 0.344 53 A C 1.049 178.627 177.584 -0.009 0.000 1.215 53 A CA 0.088 52.117 52.037 -0.013 0.000 0.821 53 A CB -0.484 18.504 19.000 -0.020 0.000 1.099 53 A HN 0.665 nan 8.150 nan 0.000 0.479 54 G N 1.625 110.421 108.800 -0.007 0.000 2.675 54 G HA2 0.054 4.013 3.960 -0.002 0.000 0.312 54 G HA3 0.054 4.013 3.960 -0.002 0.000 0.312 54 G C 0.901 175.800 174.900 -0.002 0.000 1.186 54 G CA 0.346 45.444 45.100 -0.004 0.000 0.965 54 G HN 2.240 nan 8.290 nan 0.000 0.548 55 A N 1.285 124.104 122.820 -0.002 0.000 2.451 55 A HA 0.645 4.964 4.320 -0.002 0.000 0.266 55 A C 0.680 178.264 177.584 0.000 0.000 1.119 55 A CA 1.161 53.198 52.037 -0.000 0.000 0.786 55 A CB 0.224 19.225 19.000 0.001 0.000 1.061 55 A HN 2.222 nan 8.150 nan 0.000 0.503 56 G N 0.276 109.076 108.800 0.002 0.000 2.557 56 G HA2 0.621 4.579 3.960 -0.002 0.000 0.310 56 G HA3 0.621 4.579 3.960 -0.002 0.000 0.310 56 G C 0.058 174.960 174.900 0.004 0.000 1.328 56 G CA 0.341 45.443 45.100 0.003 0.000 0.945 56 G HN 1.209 nan 8.290 nan 0.000 0.494 57 K N 0.602 121.005 120.400 0.006 0.000 2.611 57 K HA 0.339 4.658 4.320 -0.002 0.000 0.209 57 K C 1.062 177.667 176.600 0.009 0.000 1.658 57 K CA 0.927 57.218 56.287 0.007 0.000 1.080 57 K CB -0.747 31.757 32.500 0.007 0.000 1.430 57 K HN 1.063 nan 8.250 nan 0.000 0.596 58 T N 0.343 114.903 114.554 0.009 0.000 2.746 58 T HA 0.114 4.462 4.350 -0.002 0.000 0.267 58 T C 1.150 175.859 174.700 0.015 0.000 1.022 58 T CA 0.399 62.507 62.100 0.013 0.000 1.144 58 T CB 0.461 69.336 68.868 0.012 0.000 1.061 58 T HN 0.718 nan 8.240 nan 0.000 0.470 59 G N 1.163 109.973 108.800 0.018 0.000 3.591 59 G HA2 0.447 4.406 3.960 -0.002 0.000 0.282 59 G HA3 0.447 4.406 3.960 -0.002 0.000 0.282 59 G C -0.164 174.750 174.900 0.023 0.000 1.238 59 G CA -0.412 44.699 45.100 0.018 0.000 0.993 59 G HN 0.701 nan 8.290 nan 0.000 0.542 60 V N 1.579 121.508 119.914 0.024 0.000 2.378 60 V HA 0.520 4.639 4.120 -0.002 0.000 0.288 60 V C 0.103 176.213 176.094 0.028 0.000 1.016 60 V CA -0.568 61.751 62.300 0.030 0.000 0.840 60 V CB 1.701 33.545 31.823 0.035 0.000 0.994 60 V HN 0.355 nan 8.190 nan 0.000 0.431 61 T N 2.406 116.979 114.554 0.032 0.000 2.779 61 T HA 0.449 4.798 4.350 -0.002 0.000 0.280 61 T C -0.187 174.536 174.700 0.037 0.000 0.987 61 T CA -0.609 61.508 62.100 0.029 0.000 0.966 61 T CB 1.446 70.328 68.868 0.024 0.000 0.933 61 T HN 0.563 nan 8.240 nan 0.000 0.442 62 V N 4.822 124.756 119.914 0.034 0.000 2.479 62 V HA 0.106 4.224 4.120 -0.002 0.000 0.284 62 V C 0.268 176.389 176.094 0.045 0.000 0.981 62 V CA 0.800 63.124 62.300 0.040 0.000 1.139 62 V CB -0.842 30.998 31.823 0.029 0.000 0.947 62 V HN 1.032 nan 8.190 nan 0.000 0.468 63 Q N 4.121 123.958 119.800 0.062 0.000 2.547 63 Q HA 0.600 4.939 4.340 -0.002 0.000 0.181 63 Q C 0.641 176.683 176.000 0.069 0.000 1.005 63 Q CA 0.106 55.944 55.803 0.059 0.000 1.005 63 Q CB 1.609 30.384 28.738 0.062 0.000 1.574 63 Q HN 0.937 nan 8.270 nan 0.000 0.499 64 S N -1.742 113.996 115.700 0.062 0.000 3.041 64 S HA 0.162 4.630 4.470 -0.002 0.000 0.244 64 S C -0.692 173.935 174.600 0.045 0.000 0.837 64 S CA -0.474 57.764 58.200 0.064 0.000 1.206 64 S CB 0.543 63.769 63.200 0.042 0.000 1.218 64 S HN 0.277 nan 8.310 nan 0.000 0.591 65 S N 1.939 117.667 115.700 0.046 0.000 2.530 65 S HA 0.593 5.062 4.470 -0.002 0.000 0.322 65 S C 0.910 175.526 174.600 0.026 0.000 1.085 65 S CA -0.739 57.464 58.200 0.006 0.000 1.096 65 S CB 0.503 63.694 63.200 -0.015 0.000 0.988 65 S HN 0.227 nan 8.310 nan 0.000 0.466 66 L N 3.718 124.923 121.223 -0.029 0.000 1.933 66 L HA -0.072 4.267 4.340 -0.002 0.000 0.220 66 L C 2.415 179.272 176.870 -0.022 0.000 1.078 66 L CA 1.968 56.805 54.840 -0.005 0.000 0.773 66 L CB -1.405 40.466 42.059 -0.312 0.000 0.890 66 L HN 0.769 nan 8.230 nan 0.000 0.434 67 D N -0.859 119.355 120.400 -0.310 0.000 2.172 67 D HA -0.196 4.443 4.640 -0.002 0.000 0.196 67 D C 2.036 178.301 176.300 -0.059 0.000 0.999 67 D CA 1.369 55.225 54.000 -0.240 0.000 0.856 67 D CB 0.245 40.878 40.800 -0.279 0.000 0.934 67 D HN 0.368 nan 8.370 nan 0.000 0.453 68 A N 0.303 123.099 122.820 -0.040 0.000 1.849 68 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 68 A C 2.421 180.010 177.584 0.008 0.000 1.202 68 A CA 2.846 54.879 52.037 -0.008 0.000 0.629 68 A CB -1.068 17.936 19.000 0.006 0.000 0.834 68 A HN 0.253 nan 8.150 nan 0.000 0.447 69 V N -2.290 117.648 119.914 0.040 0.000 3.444 69 V HA 0.122 4.240 4.120 -0.002 0.000 0.271 69 V C 2.451 178.482 176.094 -0.105 0.000 1.188 69 V CA 1.687 64.003 62.300 0.026 0.000 1.168 69 V CB -2.164 29.738 31.823 0.132 0.000 0.810 69 V HN 0.714 nan 8.190 nan 0.000 0.500 70 K N 2.659 123.012 120.400 -0.078 0.000 2.137 70 K HA -0.384 3.935 4.320 -0.002 0.000 0.216 70 K C 1.781 178.160 176.600 -0.368 0.000 1.052 70 K CA 2.722 58.892 56.287 -0.194 0.000 0.939 70 K CB -1.701 30.799 32.500 -0.001 0.000 0.724 70 K HN 0.926 nan 8.250 nan 0.000 0.465 71 D N -0.004 120.278 120.400 -0.197 0.000 2.097 71 D HA -0.188 4.451 4.640 -0.002 0.000 0.197 71 D C 1.377 177.561 176.300 -0.193 0.000 0.984 71 D CA 1.272 55.176 54.000 -0.160 0.000 0.826 71 D CB -0.635 40.125 40.800 -0.068 0.000 0.973 71 D HN 0.589 nan 8.370 nan 0.000 0.460 72 D N 0.369 120.678 120.400 -0.151 0.000 2.254 72 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 72 D C 0.992 177.311 176.300 0.032 0.000 0.998 72 D CA 0.994 54.965 54.000 -0.049 0.000 0.885 72 D CB -0.062 40.757 40.800 0.031 0.000 0.915 72 D HN 0.389 nan 8.370 nan 0.000 0.460 73 F N -1.141 118.847 119.950 0.063 0.000 2.712 73 F HA 0.497 5.023 4.527 -0.002 0.000 0.367 73 F C 0.503 176.332 175.800 0.048 0.000 1.132 73 F CA -1.212 56.825 58.000 0.062 0.000 1.066 73 F CB 0.816 39.872 39.000 0.094 0.000 1.416 73 F HN -0.425 nan 8.300 nan 0.000 0.515 74 D N -0.601 120.135 120.400 0.560 0.000 2.473 74 D HA 0.193 4.832 4.640 -0.002 0.000 0.242 74 D C -0.828 175.665 176.300 0.322 0.000 1.106 74 D CA 0.785 54.997 54.000 0.354 0.000 0.854 74 D CB 2.023 42.927 40.800 0.174 0.000 1.192 74 D HN 0.286 nan 8.370 nan 0.000 0.503 75 V N 0.884 120.901 119.914 0.170 0.000 2.882 75 V HA 0.361 4.480 4.120 -0.002 0.000 0.295 75 V C -1.992 173.904 176.094 -0.329 0.000 1.273 75 V CA -0.876 61.385 62.300 -0.065 0.000 0.949 75 V CB 2.170 34.007 31.823 0.024 0.000 1.071 75 V HN -0.098 nan 8.190 nan 0.000 0.432 76 F N 7.140 126.748 119.950 -0.570 0.000 2.411 76 F HA 0.629 5.155 4.527 -0.002 0.000 0.355 76 F C 0.263 175.923 175.800 -0.234 0.000 1.117 76 F CA -0.589 57.093 58.000 -0.529 0.000 1.139 76 F CB 1.005 39.701 39.000 -0.506 0.000 1.120 76 F HN 0.436 nan 8.300 nan 0.000 0.493 77 I N 5.702 125.898 120.570 -0.622 0.000 2.310 77 I HA 0.142 4.310 4.170 -0.002 0.000 0.287 77 I C -0.661 175.218 176.117 -0.397 0.000 1.073 77 I CA -0.450 60.646 61.300 -0.340 0.000 1.216 77 I CB 0.471 38.310 38.000 -0.268 0.000 1.415 77 I HN 0.411 nan 8.210 nan 0.000 0.480 78 D N 6.101 126.383 120.400 -0.196 0.000 2.329 78 D HA 0.271 4.910 4.640 -0.002 0.000 0.232 78 D C -0.494 175.786 176.300 -0.034 0.000 1.088 78 D CA -0.218 53.693 54.000 -0.149 0.000 0.835 78 D CB 0.861 41.636 40.800 -0.042 0.000 1.078 78 D HN 0.227 nan 8.370 nan 0.000 0.495 79 F N 1.820 121.639 119.950 -0.219 0.000 2.835 79 F HA 0.131 4.656 4.527 -0.002 0.000 0.342 79 F C 1.156 176.887 175.800 -0.115 0.000 1.202 79 F CA -0.457 57.446 58.000 -0.162 0.000 1.240 79 F CB 0.353 39.247 39.000 -0.177 0.000 1.005 79 F HN 0.204 nan 8.300 nan 0.000 0.507 80 T N -2.701 111.865 114.554 0.020 0.000 2.920 80 T HA 0.763 5.112 4.350 -0.002 0.000 0.292 80 T C 0.852 175.566 174.700 0.022 0.000 1.093 80 T CA -0.437 61.681 62.100 0.031 0.000 0.944 80 T CB 0.471 69.372 68.868 0.055 0.000 1.605 80 T HN 0.215 nan 8.240 nan 0.000 0.590 81 R N 0.638 121.167 120.500 0.048 0.000 2.679 81 R HA 0.515 4.854 4.340 -0.002 0.000 0.269 81 R C -1.824 174.542 176.300 0.109 0.000 1.076 81 R CA -1.122 55.007 56.100 0.047 0.000 1.160 81 R CB -1.853 28.476 30.300 0.048 0.000 1.054 81 R HN 0.706 nan 8.270 nan 0.000 0.507 82 P HA -0.297 nan 4.420 nan 0.000 0.203 82 P C 0.877 178.315 177.300 0.230 0.000 1.002 82 P CA 1.806 65.098 63.100 0.321 0.000 0.964 82 P CB 0.031 31.899 31.700 0.279 0.000 0.727 83 E N -0.547 119.742 120.200 0.148 0.000 2.181 83 E HA -0.294 4.054 4.350 -0.002 0.000 0.225 83 E C 2.248 178.910 176.600 0.104 0.000 1.073 83 E CA 2.169 58.623 56.400 0.090 0.000 0.916 83 E CB -2.045 27.692 29.700 0.062 0.000 0.793 83 E HN 0.375 nan 8.360 nan 0.000 0.472 84 G N 0.113 109.001 108.800 0.146 0.000 2.553 84 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.218 84 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.218 84 G C 1.703 176.853 174.900 0.417 0.000 1.195 84 G CA 2.152 47.390 45.100 0.229 0.000 0.779 84 G HN 0.396 nan 8.290 nan 0.000 0.577 85 T N 1.909 116.662 114.554 0.332 0.000 2.665 85 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 85 T C 2.314 177.106 174.700 0.154 0.000 1.035 85 T CA 1.173 63.432 62.100 0.264 0.000 1.151 85 T CB -0.301 68.695 68.868 0.214 0.000 0.862 85 T HN 0.006 nan 8.240 nan 0.000 0.438 86 L N 2.035 123.283 121.223 0.041 0.000 1.997 86 L HA -0.163 4.176 4.340 -0.002 0.000 0.216 86 L C 2.368 179.232 176.870 -0.010 0.000 1.074 86 L CA 1.909 56.706 54.840 -0.072 0.000 0.763 86 L CB -1.746 40.267 42.059 -0.077 0.000 0.890 86 L HN 0.319 nan 8.230 nan 0.000 0.434 87 N N -0.322 118.391 118.700 0.022 0.000 2.025 87 N HA -0.205 4.533 4.740 -0.002 0.000 0.194 87 N C 1.766 177.271 175.510 -0.008 0.000 1.044 87 N CA 1.537 54.572 53.050 -0.026 0.000 0.851 87 N CB -0.822 37.608 38.487 -0.096 0.000 1.036 87 N HN 0.487 nan 8.380 nan 0.000 0.422 88 H N 0.652 119.706 119.070 -0.026 0.000 2.460 88 H HA -0.028 4.527 4.556 -0.002 0.000 0.297 88 H C 2.100 177.339 175.328 -0.147 0.000 1.103 88 H CA 0.799 56.768 56.048 -0.130 0.000 1.292 88 H CB -0.223 29.421 29.762 -0.196 0.000 1.376 88 H HN 0.162 nan 8.280 nan 0.000 0.531 89 L N -0.141 121.116 121.223 0.056 0.000 2.005 89 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 89 L C 2.482 179.351 176.870 -0.002 0.000 1.072 89 L CA 1.222 56.056 54.840 -0.010 0.000 0.744 89 L CB -0.465 41.562 42.059 -0.054 0.000 0.895 89 L HN 0.368 nan 8.230 nan 0.000 0.433 90 A N -0.254 122.577 122.820 0.019 0.000 1.940 90 A HA -0.294 4.025 4.320 -0.002 0.000 0.219 90 A C 2.107 179.769 177.584 0.129 0.000 1.176 90 A CA 1.812 53.876 52.037 0.045 0.000 0.631 90 A CB -0.985 18.034 19.000 0.031 0.000 0.814 90 A HN 0.581 nan 8.150 nan 0.000 0.446 91 F N 0.833 120.748 119.950 -0.058 0.000 2.031 91 F HA -0.212 4.315 4.527 -0.001 0.000 0.295 91 F C 2.545 178.350 175.800 0.009 0.000 1.133 91 F CA 1.199 59.168 58.000 -0.052 0.000 1.188 91 F CB -1.254 37.652 39.000 -0.155 0.000 0.974 91 F HN 0.323 nan 8.300 nan 0.000 0.473 92 C N 2.015 121.145 119.300 -0.283 0.000 2.396 92 C HA -0.229 4.230 4.460 -0.002 0.000 0.277 92 C C 2.946 177.878 174.990 -0.098 0.000 1.231 92 C CA 1.527 60.372 59.018 -0.289 0.000 1.775 92 C CB -1.627 25.996 27.740 -0.195 0.000 2.036 92 C HN 0.596 nan 8.230 nan 0.000 0.484 93 R N 1.280 121.764 120.500 -0.028 0.000 2.066 93 R HA -0.101 4.238 4.340 -0.002 0.000 0.232 93 R C 2.276 178.595 176.300 0.032 0.000 1.131 93 R CA 2.023 58.126 56.100 0.004 0.000 0.955 93 R CB -1.004 29.299 30.300 0.005 0.000 0.851 93 R HN 0.456 nan 8.270 nan 0.000 0.432 94 Q N 1.424 121.278 119.800 0.091 0.000 2.248 94 Q HA -0.168 4.171 4.340 -0.002 0.000 0.208 94 Q C 1.568 177.605 176.000 0.063 0.000 0.984 94 Q CA 1.988 57.867 55.803 0.127 0.000 0.875 94 Q CB -1.056 27.846 28.738 0.272 0.000 0.910 94 Q HN 0.762 nan 8.270 nan 0.000 0.433 95 H N -2.053 116.976 119.070 -0.068 0.000 2.755 95 H HA 0.378 4.933 4.556 -0.002 0.000 0.273 95 H C 1.087 176.364 175.328 -0.086 0.000 1.055 95 H CA -0.001 55.987 56.048 -0.100 0.000 1.191 95 H CB 0.838 30.450 29.762 -0.249 0.000 1.536 95 H HN 0.668 nan 8.280 nan 0.000 0.529 96 G N 2.693 111.508 108.800 0.025 0.000 2.338 96 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.296 96 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.296 96 G C 1.052 175.983 174.900 0.050 0.000 1.040 96 G CA 0.302 45.417 45.100 0.024 0.000 1.004 96 G HN 0.234 nan 8.290 nan 0.000 0.509 97 K N 0.093 120.525 120.400 0.052 0.000 2.323 97 K HA 0.325 4.644 4.320 -0.002 0.000 0.197 97 K C 1.522 178.200 176.600 0.131 0.000 1.043 97 K CA 0.850 57.229 56.287 0.154 0.000 0.997 97 K CB 0.022 32.693 32.500 0.286 0.000 0.807 97 K HN 1.847 nan 8.250 nan 0.000 0.497 98 G N 2.510 111.352 108.800 0.071 0.000 2.981 98 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.686 98 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.686 98 G C -0.340 174.603 174.900 0.072 0.000 1.068 98 G CA -0.080 45.067 45.100 0.078 0.000 0.806 98 G HN 0.168 nan 8.290 nan 0.000 0.568 99 M N 0.446 120.106 119.600 0.100 0.000 2.575 99 M HA 0.778 5.257 4.480 -0.002 0.000 0.284 99 M C -0.870 175.517 176.300 0.145 0.000 1.253 99 M CA -1.339 54.028 55.300 0.112 0.000 0.861 99 M CB 2.480 35.157 32.600 0.127 0.000 1.733 99 M HN 0.513 nan 8.290 nan 0.000 0.462 100 V N 2.995 122.979 119.914 0.117 0.000 2.326 100 V HA 0.350 4.468 4.120 -0.002 0.000 0.281 100 V C -0.781 175.322 176.094 0.015 0.000 1.015 100 V CA -0.479 61.913 62.300 0.154 0.000 0.823 100 V CB 1.441 33.350 31.823 0.143 0.000 1.009 100 V HN 0.675 nan 8.190 nan 0.000 0.436 101 I N 5.098 125.675 120.570 0.011 0.000 2.227 101 I HA 0.262 4.431 4.170 -0.002 0.000 0.297 101 I C 1.678 177.509 176.117 -0.477 0.000 1.173 101 I CA 0.350 61.523 61.300 -0.213 0.000 1.356 101 I CB 0.601 38.404 38.000 -0.328 0.000 1.485 101 I HN 0.580 nan 8.210 nan 0.000 0.604 102 G N 3.415 111.465 108.800 -1.250 0.000 2.509 102 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.218 102 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.218 102 G C 0.899 175.087 174.900 -1.186 0.000 1.124 102 G CA 0.147 43.769 45.100 -2.463 0.000 0.776 102 G HN 0.473 nan 8.290 nan 0.000 0.547 103 T N 0.404 114.531 114.554 -0.711 0.000 2.906 103 T HA 0.377 4.726 4.350 -0.002 0.000 0.320 103 T C 0.378 174.809 174.700 -0.449 0.000 1.088 103 T CA 1.023 62.888 62.100 -0.391 0.000 1.120 103 T CB 1.041 69.819 68.868 -0.151 0.000 1.000 103 T HN 0.331 nan 8.240 nan 0.000 0.550 104 T N -0.885 113.387 114.554 -0.469 0.000 3.237 104 T HA 0.575 4.923 4.350 -0.002 0.000 0.319 104 T C 0.247 174.670 174.700 -0.462 0.000 1.037 104 T CA 0.133 61.951 62.100 -0.469 0.000 1.048 104 T CB 0.963 69.725 68.868 -0.178 0.000 1.081 104 T HN 0.999 nan 8.240 nan 0.000 0.455 105 G N 2.681 111.137 108.800 -0.572 0.000 2.789 105 G HA2 0.057 4.015 3.960 -0.002 0.000 0.218 105 G HA3 0.057 4.015 3.960 -0.002 0.000 0.218 105 G C -0.235 174.580 174.900 -0.142 0.000 0.980 105 G CA -0.619 44.315 45.100 -0.276 0.000 0.848 105 G HN 0.663 nan 8.290 nan 0.000 0.591 106 F N 2.839 122.817 119.950 0.047 0.000 2.586 106 F HA 0.384 4.910 4.527 -0.002 0.000 0.344 106 F C 1.300 177.124 175.800 0.039 0.000 1.188 106 F CA -0.610 57.413 58.000 0.038 0.000 1.359 106 F CB 0.391 39.419 39.000 0.047 0.000 1.129 106 F HN 0.308 nan 8.300 nan 0.000 0.609 107 D N 0.749 121.294 120.400 0.242 0.000 2.529 107 D HA 0.276 4.915 4.640 -0.002 0.000 0.273 107 D C 0.994 177.369 176.300 0.126 0.000 1.197 107 D CA 0.231 54.312 54.000 0.135 0.000 1.070 107 D CB 0.017 40.870 40.800 0.089 0.000 1.134 107 D HN 0.538 nan 8.370 nan 0.000 0.590 108 E N -0.509 119.740 120.200 0.082 0.000 2.209 108 E HA -0.022 4.326 4.350 -0.002 0.000 0.196 108 E C 1.891 178.524 176.600 0.055 0.000 0.993 108 E CA 1.764 58.205 56.400 0.068 0.000 0.819 108 E CB -0.811 28.916 29.700 0.046 0.000 0.745 108 E HN 0.638 nan 8.360 nan 0.000 0.477 109 A N -0.090 122.755 122.820 0.041 0.000 2.218 109 A HA 0.498 4.817 4.320 -0.002 0.000 0.209 109 A C 2.476 180.049 177.584 -0.019 0.000 1.168 109 A CA 1.190 53.234 52.037 0.012 0.000 0.804 109 A CB -0.147 18.856 19.000 0.006 0.000 0.834 109 A HN 0.506 nan 8.150 nan 0.000 0.482 110 G N -0.110 108.689 108.800 -0.001 0.000 2.417 110 G HA2 0.132 4.090 3.960 -0.002 0.000 0.212 110 G HA3 0.132 4.090 3.960 -0.002 0.000 0.212 110 G C 1.720 176.526 174.900 -0.157 0.000 1.187 110 G CA 1.225 46.241 45.100 -0.139 0.000 0.804 110 G HN 0.645 nan 8.290 nan 0.000 0.534 111 K N 0.561 121.005 120.400 0.072 0.000 2.097 111 K HA -0.023 4.296 4.320 -0.002 0.000 0.206 111 K C 2.283 178.921 176.600 0.064 0.000 1.049 111 K CA 1.855 58.237 56.287 0.159 0.000 0.933 111 K CB -0.837 31.811 32.500 0.245 0.000 0.717 111 K HN 0.504 nan 8.250 nan 0.000 0.442 112 Q N -0.931 118.889 119.800 0.033 0.000 2.369 112 Q HA 0.119 4.458 4.340 -0.002 0.000 0.206 112 Q C 2.411 178.400 176.000 -0.019 0.000 0.963 112 Q CA 0.777 56.588 55.803 0.013 0.000 0.894 112 Q CB -0.003 28.743 28.738 0.015 0.000 0.965 112 Q HN 0.666 nan 8.270 nan 0.000 0.475 113 A N 1.005 123.791 122.820 -0.056 0.000 1.861 113 A HA -0.069 4.249 4.320 -0.002 0.000 0.212 113 A C 1.926 179.455 177.584 -0.091 0.000 1.199 113 A CA 0.564 52.550 52.037 -0.086 0.000 0.613 113 A CB -0.456 18.461 19.000 -0.139 0.000 0.846 113 A HN 0.255 nan 8.150 nan 0.000 0.446 114 I N 0.171 120.664 120.570 -0.127 0.000 2.530 114 I HA -0.319 3.850 4.170 -0.002 0.000 0.257 114 I C 3.153 179.255 176.117 -0.025 0.000 1.179 114 I CA 1.137 62.377 61.300 -0.100 0.000 1.440 114 I CB -0.553 37.383 38.000 -0.107 0.000 1.087 114 I HN 0.490 nan 8.210 nan 0.000 0.440 115 R N 0.947 121.443 120.500 -0.007 0.000 2.061 115 R HA -0.188 4.151 4.340 -0.002 0.000 0.230 115 R C 1.813 178.104 176.300 -0.017 0.000 1.140 115 R CA 2.017 58.117 56.100 0.001 0.000 0.940 115 R CB -1.632 28.672 30.300 0.008 0.000 0.839 115 R HN 0.404 nan 8.270 nan 0.000 0.429 116 D N 0.722 121.110 120.400 -0.021 0.000 2.127 116 D HA -0.198 4.441 4.640 -0.002 0.000 0.190 116 D C 2.276 178.563 176.300 -0.022 0.000 1.000 116 D CA 2.046 56.033 54.000 -0.021 0.000 0.839 116 D CB -0.754 40.032 40.800 -0.023 0.000 0.955 116 D HN 0.509 nan 8.370 nan 0.000 0.446 117 A N 1.777 124.580 122.820 -0.029 0.000 1.940 117 A HA -0.248 4.071 4.320 -0.002 0.000 0.221 117 A C 2.425 179.997 177.584 -0.020 0.000 1.190 117 A CA 3.217 55.238 52.037 -0.026 0.000 0.647 117 A CB -1.023 17.954 19.000 -0.037 0.000 0.821 117 A HN 0.314 nan 8.150 nan 0.000 0.457 118 A N -0.252 122.552 122.820 -0.027 0.000 1.894 118 A HA -0.090 4.229 4.320 -0.002 0.000 0.220 118 A C 2.597 180.165 177.584 -0.028 0.000 1.237 118 A CA 3.301 55.315 52.037 -0.039 0.000 0.660 118 A CB -1.401 17.562 19.000 -0.062 0.000 0.835 118 A HN 1.461 nan 8.150 nan 0.000 0.461 119 A N -0.378 122.429 122.820 -0.021 0.000 1.908 119 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 119 A C 1.695 179.279 177.584 -0.001 0.000 1.181 119 A CA 2.232 54.264 52.037 -0.009 0.000 0.627 119 A CB -0.813 18.183 19.000 -0.007 0.000 0.818 119 A HN 0.579 nan 8.150 nan 0.000 0.445 120 D N -1.731 118.667 120.400 -0.003 0.000 2.149 120 D HA 0.174 4.812 4.640 -0.002 0.000 0.201 120 D C 0.471 176.776 176.300 0.008 0.000 0.972 120 D CA 1.059 55.060 54.000 0.001 0.000 0.835 120 D CB 0.143 40.942 40.800 -0.001 0.000 0.966 120 D HN 0.419 nan 8.370 nan 0.000 0.476 121 I N -1.243 119.333 120.570 0.010 0.000 3.095 121 I HA 0.474 4.643 4.170 -0.002 0.000 0.310 121 I C -1.396 174.744 176.117 0.038 0.000 1.196 121 I CA -1.681 59.634 61.300 0.025 0.000 0.985 121 I CB 1.784 39.798 38.000 0.023 0.000 1.250 121 I HN -0.150 nan 8.210 nan 0.000 0.446 122 A N 6.567 129.430 122.820 0.073 0.000 2.899 122 A HA 0.460 4.779 4.320 -0.002 0.000 0.287 122 A C -0.017 177.663 177.584 0.161 0.000 1.715 122 A CA 0.121 52.239 52.037 0.136 0.000 1.393 122 A CB -1.530 17.561 19.000 0.152 0.000 1.070 122 A HN 0.524 nan 8.150 nan 0.000 0.587 123 I N 0.931 121.567 120.570 0.111 0.000 2.834 123 I HA 0.426 4.594 4.170 -0.002 0.000 0.305 123 I C -0.071 176.207 176.117 0.268 0.000 1.008 123 I CA -0.377 61.010 61.300 0.145 0.000 1.273 123 I CB 1.766 39.808 38.000 0.070 0.000 1.432 123 I HN 0.208 nan 8.210 nan 0.000 0.557 124 V N 4.089 124.212 119.914 0.349 0.000 2.711 124 V HA 0.384 4.503 4.120 -0.002 0.000 0.304 124 V C -1.466 174.955 176.094 0.545 0.000 1.097 124 V CA -0.537 62.063 62.300 0.501 0.000 0.906 124 V CB 2.012 34.190 31.823 0.592 0.000 1.015 124 V HN 0.422 nan 8.190 nan 0.000 0.427 125 F N 5.241 125.350 119.950 0.264 0.000 2.612 125 F HA 0.874 5.400 4.527 -0.002 0.000 0.332 125 F C -0.236 175.671 175.800 0.179 0.000 1.167 125 F CA -1.139 57.013 58.000 0.252 0.000 0.970 125 F CB 1.357 40.460 39.000 0.172 0.000 1.234 125 F HN 0.611 nan 8.300 nan 0.000 0.453 126 A N 3.499 126.618 122.820 0.499 0.000 2.380 126 A HA 0.804 5.122 4.320 -0.002 0.000 0.315 126 A C 0.138 177.787 177.584 0.109 0.000 1.101 126 A CA -0.106 51.884 52.037 -0.080 0.000 0.771 126 A CB 1.394 20.014 19.000 -0.633 0.000 1.287 126 A HN 1.188 nan 8.150 nan 0.000 0.436 127 A N 0.787 123.544 122.820 -0.104 0.000 2.169 127 A HA 0.239 4.558 4.320 -0.002 0.000 0.212 127 A C 0.681 178.329 177.584 0.106 0.000 1.153 127 A CA 0.844 52.882 52.037 0.002 0.000 0.756 127 A CB -0.172 18.773 19.000 -0.092 0.000 0.813 127 A HN 0.724 nan 8.150 nan 0.000 0.471 128 N N -0.991 117.729 118.700 0.034 0.000 2.699 128 N HA 0.194 4.932 4.740 -0.002 0.000 0.271 128 N C -1.402 174.059 175.510 -0.082 0.000 1.216 128 N CA -0.367 52.747 53.050 0.107 0.000 0.844 128 N CB 0.527 39.015 38.487 0.002 0.000 1.462 128 N HN -0.006 nan 8.380 nan 0.000 0.555 129 F N 0.994 121.047 119.950 0.173 0.000 2.697 129 F HA 0.142 4.668 4.527 -0.002 0.000 0.297 129 F C 1.605 177.344 175.800 -0.103 0.000 1.203 129 F CA 0.131 58.198 58.000 0.111 0.000 1.421 129 F CB -0.029 39.171 39.000 0.333 0.000 1.033 129 F HN 0.223 nan 8.300 nan 0.000 0.512 130 S N -0.513 115.026 115.700 -0.268 0.000 2.499 130 S HA 0.341 4.809 4.470 -0.002 0.000 0.279 130 S C 1.196 175.672 174.600 -0.206 0.000 1.219 130 S CA -0.664 57.327 58.200 -0.348 0.000 1.062 130 S CB 1.072 63.939 63.200 -0.555 0.000 0.978 130 S HN 0.016 nan 8.310 nan 0.000 0.489 131 V N 6.152 125.995 119.914 -0.117 0.000 2.221 131 V HA -0.008 4.111 4.120 -0.002 0.000 0.242 131 V C 2.738 178.781 176.094 -0.085 0.000 1.041 131 V CA 2.252 64.496 62.300 -0.093 0.000 0.995 131 V CB -1.757 30.037 31.823 -0.048 0.000 0.635 131 V HN 1.047 nan 8.190 nan 0.000 0.448 132 G N 0.348 109.140 108.800 -0.014 0.000 2.808 132 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.225 132 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.225 132 G C 1.651 176.539 174.900 -0.021 0.000 1.210 132 G CA 2.130 47.276 45.100 0.077 0.000 0.777 132 G HN 0.327 nan 8.290 nan 0.000 0.640 133 V N 1.493 121.256 119.914 -0.252 0.000 2.233 133 V HA -0.331 3.788 4.120 -0.002 0.000 0.252 133 V C 2.691 178.661 176.094 -0.207 0.000 1.063 133 V CA 2.356 64.436 62.300 -0.367 0.000 1.032 133 V CB -0.669 30.861 31.823 -0.488 0.000 0.645 133 V HN 0.477 nan 8.190 nan 0.000 0.446 134 N N -0.144 118.437 118.700 -0.197 0.000 2.137 134 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 134 N C 1.730 177.170 175.510 -0.116 0.000 1.017 134 N CA 1.853 54.804 53.050 -0.163 0.000 0.859 134 N CB -0.253 38.122 38.487 -0.187 0.000 1.002 134 N HN 0.420 nan 8.380 nan 0.000 0.428 135 V N 2.096 121.954 119.914 -0.094 0.000 2.237 135 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 135 V C 2.546 178.616 176.094 -0.040 0.000 1.046 135 V CA 1.673 63.938 62.300 -0.059 0.000 1.007 135 V CB -0.607 31.195 31.823 -0.035 0.000 0.638 135 V HN 0.312 nan 8.190 nan 0.000 0.445 136 M N -0.392 119.191 119.600 -0.029 0.000 2.088 136 M HA -0.271 4.208 4.480 -0.002 0.000 0.256 136 M C 2.155 178.444 176.300 -0.018 0.000 1.071 136 M CA 2.187 57.483 55.300 -0.007 0.000 1.097 136 M CB -0.370 32.231 32.600 0.001 0.000 1.315 136 M HN 0.305 nan 8.290 nan 0.000 0.406 137 L N 0.640 121.832 121.223 -0.051 0.000 2.089 137 L HA -0.248 4.091 4.340 -0.002 0.000 0.213 137 L C 2.312 179.167 176.870 -0.024 0.000 1.079 137 L CA 1.948 56.760 54.840 -0.047 0.000 0.758 137 L CB -1.030 40.982 42.059 -0.078 0.000 0.891 137 L HN 0.338 nan 8.230 nan 0.000 0.433 138 K N -0.817 119.565 120.400 -0.030 0.000 2.005 138 K HA -0.020 4.299 4.320 -0.002 0.000 0.206 138 K C 2.049 178.648 176.600 -0.002 0.000 1.044 138 K CA 1.106 57.380 56.287 -0.021 0.000 0.942 138 K CB -0.435 32.044 32.500 -0.035 0.000 0.727 138 K HN 0.219 nan 8.250 nan 0.000 0.439 139 L N 0.635 121.860 121.223 0.002 0.000 2.137 139 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 139 L C 2.092 178.989 176.870 0.046 0.000 1.085 139 L CA 0.737 55.587 54.840 0.017 0.000 0.760 139 L CB -0.584 41.490 42.059 0.024 0.000 0.893 139 L HN 0.168 nan 8.230 nan 0.000 0.434 140 L N -0.129 121.133 121.223 0.065 0.000 2.012 140 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 140 L C 2.524 179.457 176.870 0.106 0.000 1.073 140 L CA 1.754 56.672 54.840 0.130 0.000 0.748 140 L CB -0.708 41.407 42.059 0.093 0.000 0.891 140 L HN 0.242 nan 8.230 nan 0.000 0.431 141 E N -0.802 119.428 120.200 0.050 0.000 2.049 141 E HA -0.257 4.092 4.350 -0.002 0.000 0.198 141 E C 2.139 178.736 176.600 -0.005 0.000 1.007 141 E CA 1.249 57.666 56.400 0.028 0.000 0.809 141 E CB -0.129 29.581 29.700 0.016 0.000 0.749 141 E HN 0.323 nan 8.360 nan 0.000 0.450 142 K N 0.654 121.045 120.400 -0.014 0.000 2.015 142 K HA -0.207 4.111 4.320 -0.002 0.000 0.216 142 K C 2.205 178.744 176.600 -0.102 0.000 1.052 142 K CA 1.462 57.723 56.287 -0.043 0.000 0.937 142 K CB -0.855 31.627 32.500 -0.031 0.000 0.719 142 K HN 0.159 nan 8.250 nan 0.000 0.446 143 A N 1.610 124.354 122.820 -0.127 0.000 1.849 143 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 143 A C 2.504 179.735 177.584 -0.589 0.000 1.202 143 A CA 2.924 54.742 52.037 -0.364 0.000 0.629 143 A CB -1.082 17.697 19.000 -0.368 0.000 0.834 143 A HN 0.371 nan 8.150 nan 0.000 0.447 144 A N -0.393 122.164 122.820 -0.439 0.000 1.958 144 A HA -0.294 4.025 4.320 -0.002 0.000 0.221 144 A C 2.036 179.495 177.584 -0.210 0.000 1.178 144 A CA 2.800 54.672 52.037 -0.275 0.000 0.642 144 A CB -0.534 18.511 19.000 0.074 0.000 0.816 144 A HN 0.562 nan 8.150 nan 0.000 0.453 145 K N -0.420 119.890 120.400 -0.150 0.000 1.978 145 K HA -0.115 4.204 4.320 -0.002 0.000 0.214 145 K C 1.759 178.292 176.600 -0.111 0.000 1.049 145 K CA 2.213 58.443 56.287 -0.095 0.000 0.939 145 K CB -0.753 31.707 32.500 -0.067 0.000 0.721 145 K HN 0.179 nan 8.250 nan 0.000 0.441 146 V N 0.328 120.154 119.914 -0.148 0.000 2.283 146 V HA -0.158 3.961 4.120 -0.002 0.000 0.243 146 V C 2.164 178.165 176.094 -0.154 0.000 1.039 146 V CA 2.149 64.382 62.300 -0.112 0.000 1.016 146 V CB -0.335 31.424 31.823 -0.107 0.000 0.650 146 V HN 0.385 nan 8.190 nan 0.000 0.449 147 M N -0.299 119.071 119.600 -0.383 0.000 2.371 147 M HA 0.222 4.701 4.480 -0.002 0.000 0.246 147 M C 2.004 177.900 176.300 -0.674 0.000 1.103 147 M CA 0.681 55.580 55.300 -0.667 0.000 1.010 147 M CB -0.053 32.121 32.600 -0.710 0.000 1.457 147 M HN 0.396 nan 8.290 nan 0.000 0.486 148 G N 1.312 109.855 108.800 -0.430 0.000 2.491 148 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.218 148 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.218 148 G C 1.117 175.930 174.900 -0.145 0.000 1.180 148 G CA 1.213 46.181 45.100 -0.219 0.000 0.774 148 G HN 0.332 nan 8.290 nan 0.000 0.562 149 D N 0.099 120.447 120.400 -0.086 0.000 2.126 149 D HA -0.164 4.475 4.640 -0.002 0.000 0.190 149 D C 2.217 178.570 176.300 0.089 0.000 1.001 149 D CA 1.831 55.849 54.000 0.030 0.000 0.841 149 D CB -0.291 40.572 40.800 0.105 0.000 0.949 149 D HN 0.667 nan 8.370 nan 0.000 0.446 150 Y N 0.213 120.505 120.300 -0.014 0.000 2.497 150 Y HA 0.231 4.780 4.550 -0.002 0.000 0.265 150 Y C 1.176 177.079 175.900 0.005 0.000 1.111 150 Y CA -0.136 57.959 58.100 -0.008 0.000 1.288 150 Y CB -0.675 37.776 38.460 -0.015 0.000 1.082 150 Y HN -0.228 nan 8.280 nan 0.000 0.536 151 T N -0.888 113.520 114.554 -0.242 0.000 2.847 151 T HA 0.238 4.586 4.350 -0.002 0.000 0.279 151 T C -0.469 174.222 174.700 -0.015 0.000 0.984 151 T CA -0.818 61.216 62.100 -0.111 0.000 0.988 151 T CB 1.494 70.250 68.868 -0.186 0.000 1.040 151 T HN 0.113 nan 8.240 nan 0.000 0.528 152 D N 0.848 121.249 120.400 0.000 0.000 2.225 152 D HA 0.419 5.058 4.640 -0.002 0.000 0.248 152 D C -0.322 175.947 176.300 -0.051 0.000 1.096 152 D CA -0.153 53.831 54.000 -0.026 0.000 0.863 152 D CB 1.418 42.198 40.800 -0.033 0.000 1.156 152 D HN 0.488 nan 8.370 nan 0.000 0.450 153 I N 2.475 122.984 120.570 -0.102 0.000 2.378 153 I HA 0.180 4.349 4.170 -0.002 0.000 0.291 153 I C 0.220 176.168 176.117 -0.281 0.000 0.992 153 I CA -0.503 60.667 61.300 -0.217 0.000 1.154 153 I CB 1.390 39.267 38.000 -0.205 0.000 1.315 153 I HN 0.018 nan 8.210 nan 0.000 0.448 154 E N 7.049 127.057 120.200 -0.321 0.000 2.317 154 E HA 0.600 4.949 4.350 -0.002 0.000 0.270 154 E C -1.043 175.360 176.600 -0.329 0.000 0.885 154 E CA -0.672 55.541 56.400 -0.312 0.000 0.760 154 E CB 3.426 33.004 29.700 -0.203 0.000 1.227 154 E HN 0.426 nan 8.360 nan 0.000 0.434 155 I N 3.055 123.416 120.570 -0.347 0.000 2.447 155 I HA 0.424 4.592 4.170 -0.002 0.000 0.287 155 I C -0.464 175.645 176.117 -0.013 0.000 1.023 155 I CA -0.645 60.540 61.300 -0.192 0.000 1.083 155 I CB 1.346 39.224 38.000 -0.202 0.000 1.245 155 I HN 0.281 nan 8.210 nan 0.000 0.434 156 I N 6.118 126.695 120.570 0.012 0.000 2.433 156 I HA 0.406 4.575 4.170 -0.002 0.000 0.292 156 I C -0.588 175.543 176.117 0.023 0.000 1.001 156 I CA -0.486 60.831 61.300 0.029 0.000 1.119 156 I CB 1.908 39.897 38.000 -0.019 0.000 1.289 156 I HN 0.580 nan 8.210 nan 0.000 0.438 157 E N 5.292 125.494 120.200 0.004 0.000 2.367 157 E HA 0.915 5.264 4.350 -0.002 0.000 0.273 157 E C -1.481 175.006 176.600 -0.188 0.000 0.903 157 E CA -1.036 55.261 56.400 -0.171 0.000 0.764 157 E CB 2.257 31.882 29.700 -0.125 0.000 1.252 157 E HN 0.643 nan 8.360 nan 0.000 0.446 158 A N 1.858 124.449 122.820 -0.382 0.000 2.455 158 A HA 0.757 5.075 4.320 -0.002 0.000 0.300 158 A C -1.571 175.712 177.584 -0.503 0.000 1.040 158 A CA -0.633 51.234 52.037 -0.284 0.000 0.697 158 A CB 0.973 19.858 19.000 -0.192 0.000 1.265 158 A HN 0.733 nan 8.150 nan 0.000 0.407 159 H N -0.108 118.856 119.070 -0.178 0.000 3.012 159 H HA 0.506 5.061 4.556 -0.002 0.000 0.367 159 H C -0.253 174.902 175.328 -0.289 0.000 1.211 159 H CA -0.418 55.478 56.048 -0.254 0.000 1.139 159 H CB 1.112 30.650 29.762 -0.374 0.000 1.838 159 H HN 1.016 nan 8.280 nan 0.000 0.550 160 H N -0.376 118.764 119.070 0.117 0.000 3.095 160 H HA -0.100 4.455 4.556 -0.002 0.000 0.351 160 H C 1.416 176.714 175.328 -0.051 0.000 1.123 160 H CA 0.431 56.492 56.048 0.021 0.000 1.368 160 H CB 0.776 30.569 29.762 0.052 0.000 1.293 160 H HN 0.803 nan 8.280 nan 0.000 0.606 161 R N 0.679 121.158 120.500 -0.035 0.000 2.200 161 R HA -0.189 4.149 4.340 -0.002 0.000 0.234 161 R C 0.684 176.888 176.300 -0.161 0.000 1.127 161 R CA 2.092 58.092 56.100 -0.167 0.000 0.989 161 R CB -0.628 29.511 30.300 -0.268 0.000 0.869 161 R HN 0.849 nan 8.270 nan 0.000 0.459 162 H N 0.078 119.340 119.070 0.319 0.000 2.535 162 H HA 0.148 4.703 4.556 -0.002 0.000 0.273 162 H C 0.252 175.692 175.328 0.186 0.000 0.983 162 H CA 0.091 56.275 56.048 0.227 0.000 1.238 162 H CB 0.170 30.025 29.762 0.154 0.000 1.412 162 H HN 0.116 nan 8.280 nan 0.000 0.562 163 K N 1.671 122.176 120.400 0.174 0.000 2.527 163 K HA -0.017 4.302 4.320 -0.002 0.000 0.278 163 K C 0.946 177.542 176.600 -0.007 0.000 0.981 163 K CA 0.232 56.520 56.287 0.002 0.000 1.009 163 K CB 0.681 33.006 32.500 -0.291 0.000 0.895 163 K HN 0.188 nan 8.250 nan 0.000 0.493 164 V N -0.468 119.439 119.914 -0.012 0.000 3.528 164 V HA 0.158 4.277 4.120 -0.002 0.000 0.294 164 V C -0.334 175.729 176.094 -0.051 0.000 1.404 164 V CA -0.107 62.181 62.300 -0.020 0.000 1.065 164 V CB -0.030 31.793 31.823 0.000 0.000 0.904 164 V HN 0.780 nan 8.190 nan 0.000 0.435 165 D N 1.448 121.801 120.400 -0.078 0.000 2.256 165 D HA 0.703 5.341 4.640 -0.002 0.000 0.246 165 D C -0.374 175.857 176.300 -0.116 0.000 1.042 165 D CA -0.152 53.789 54.000 -0.097 0.000 0.841 165 D CB 2.275 43.016 40.800 -0.099 0.000 1.223 165 D HN 0.389 nan 8.370 nan 0.000 0.470 166 A N 2.848 125.590 122.820 -0.130 0.000 2.356 166 A HA 0.698 5.016 4.320 -0.002 0.000 0.310 166 A C -2.613 174.828 177.584 -0.239 0.000 1.075 166 A CA -1.091 50.864 52.037 -0.137 0.000 0.746 166 A CB 1.009 19.953 19.000 -0.095 0.000 1.221 166 A HN 0.496 nan 8.150 nan 0.000 0.443 167 P HA 0.470 nan 4.420 nan 0.000 0.284 167 P C 0.168 177.405 177.300 -0.105 0.000 1.292 167 P CA -0.531 62.480 63.100 -0.148 0.000 0.800 167 P CB 0.531 32.104 31.700 -0.211 0.000 1.188 168 S N -1.157 114.555 115.700 0.021 0.000 2.563 168 S HA 0.127 4.596 4.470 -0.002 0.000 0.284 168 S C 1.529 176.142 174.600 0.022 0.000 1.331 168 S CA 0.074 58.304 58.200 0.049 0.000 1.047 168 S CB 0.129 63.570 63.200 0.402 0.000 0.859 168 S HN 0.643 nan 8.310 nan 0.000 0.514 169 G N 1.692 110.479 108.800 -0.021 0.000 2.448 169 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.219 169 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.219 169 G C 1.182 176.067 174.900 -0.026 0.000 1.127 169 G CA 1.007 46.084 45.100 -0.038 0.000 0.766 169 G HN 0.769 nan 8.290 nan 0.000 0.552 170 T N 1.432 115.979 114.554 -0.012 0.000 2.812 170 T HA 0.112 4.461 4.350 -0.002 0.000 0.264 170 T C 2.849 177.488 174.700 -0.103 0.000 1.042 170 T CA 1.202 63.220 62.100 -0.136 0.000 1.140 170 T CB -0.290 68.351 68.868 -0.378 0.000 0.870 170 T HN 0.360 nan 8.240 nan 0.000 0.445 171 A N 1.650 124.508 122.820 0.064 0.000 1.865 171 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 171 A C 2.271 179.961 177.584 0.176 0.000 1.191 171 A CA 1.492 53.658 52.037 0.215 0.000 0.623 171 A CB -1.060 18.125 19.000 0.309 0.000 0.826 171 A HN 0.457 nan 8.150 nan 0.000 0.444 172 L N -0.630 120.611 121.223 0.029 0.000 2.079 172 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 172 L C 3.050 179.945 176.870 0.042 0.000 1.081 172 L CA 1.256 56.101 54.840 0.009 0.000 0.752 172 L CB -0.532 41.478 42.059 -0.081 0.000 0.896 172 L HN 0.441 nan 8.230 nan 0.000 0.433 173 A N -0.478 122.343 122.820 0.002 0.000 1.933 173 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 173 A C 2.306 179.887 177.584 -0.005 0.000 1.175 173 A CA 1.875 53.902 52.037 -0.016 0.000 0.628 173 A CB -0.475 18.494 19.000 -0.052 0.000 0.814 173 A HN 0.363 nan 8.150 nan 0.000 0.444 174 M N -0.605 119.002 119.600 0.011 0.000 2.132 174 M HA -0.060 4.419 4.480 -0.002 0.000 0.263 174 M C 2.341 178.659 176.300 0.030 0.000 1.065 174 M CA 1.406 56.712 55.300 0.011 0.000 1.122 174 M CB -0.640 31.973 32.600 0.021 0.000 1.365 174 M HN 0.485 nan 8.290 nan 0.000 0.411 175 G N -0.022 108.851 108.800 0.121 0.000 2.491 175 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.218 175 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.218 175 G C 1.367 176.259 174.900 -0.013 0.000 1.180 175 G CA 1.224 46.401 45.100 0.129 0.000 0.774 175 G HN 0.473 nan 8.290 nan 0.000 0.562 176 E N 0.234 120.407 120.200 -0.044 0.000 2.058 176 E HA -0.066 4.283 4.350 -0.002 0.000 0.194 176 E C 2.960 179.432 176.600 -0.214 0.000 0.997 176 E CA 0.867 57.136 56.400 -0.218 0.000 0.801 176 E CB -0.235 29.404 29.700 -0.102 0.000 0.746 176 E HN 0.382 nan 8.360 nan 0.000 0.450 177 A N 0.995 123.781 122.820 -0.057 0.000 1.884 177 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 177 A C 2.160 179.743 177.584 -0.000 0.000 1.197 177 A CA 1.638 53.674 52.037 -0.002 0.000 0.637 177 A CB -0.792 18.212 19.000 0.006 0.000 0.827 177 A HN 0.222 nan 8.150 nan 0.000 0.450 178 I N -0.582 119.983 120.570 -0.009 0.000 2.113 178 I HA -0.285 3.884 4.170 -0.002 0.000 0.238 178 I C 3.055 179.165 176.117 -0.013 0.000 1.070 178 I CA 1.087 62.402 61.300 0.026 0.000 1.332 178 I CB -0.575 37.442 38.000 0.028 0.000 1.044 178 I HN 0.388 nan 8.210 nan 0.000 0.402 179 A N 0.606 123.370 122.820 -0.094 0.000 1.881 179 A HA -0.317 4.002 4.320 -0.002 0.000 0.219 179 A C 2.150 179.703 177.584 -0.053 0.000 1.215 179 A CA 2.303 54.266 52.037 -0.124 0.000 0.648 179 A CB -1.238 17.611 19.000 -0.252 0.000 0.832 179 A HN 0.505 nan 8.150 nan 0.000 0.455 180 H N -0.711 118.374 119.070 0.024 0.000 2.491 180 H HA 0.145 4.700 4.556 -0.002 0.000 0.290 180 H C 2.264 177.599 175.328 0.011 0.000 1.050 180 H CA 0.923 56.980 56.048 0.015 0.000 1.309 180 H CB -0.603 29.166 29.762 0.011 0.000 1.392 180 H HN 0.555 nan 8.280 nan 0.000 0.554 181 A N 0.541 123.426 122.820 0.108 0.000 2.167 181 A HA 0.070 4.388 4.320 -0.002 0.000 0.214 181 A C 1.728 179.338 177.584 0.043 0.000 1.151 181 A CA 0.401 52.475 52.037 0.062 0.000 0.735 181 A CB -0.203 18.821 19.000 0.040 0.000 0.802 181 A HN 0.289 nan 8.150 nan 0.000 0.467 182 L N -0.740 120.513 121.223 0.050 0.000 3.141 182 L HA 0.192 4.530 4.340 -0.002 0.000 0.267 182 L C -0.460 176.438 176.870 0.047 0.000 1.281 182 L CA -0.213 54.648 54.840 0.035 0.000 1.037 182 L CB -0.328 41.745 42.059 0.023 0.000 1.407 182 L HN 0.236 nan 8.230 nan 0.000 0.566 183 D N 1.146 121.586 120.400 0.066 0.000 2.860 183 D HA -0.216 4.423 4.640 -0.002 0.000 0.229 183 D C 0.261 176.606 176.300 0.076 0.000 1.169 183 D CA 1.311 55.351 54.000 0.067 0.000 0.737 183 D CB -0.322 40.501 40.800 0.039 0.000 1.080 183 D HN 0.534 nan 8.370 nan 0.000 0.424 184 K N -0.401 120.055 120.400 0.092 0.000 2.400 184 K HA 0.640 4.959 4.320 -0.002 0.000 0.246 184 K C -0.925 175.743 176.600 0.112 0.000 0.995 184 K CA -0.979 55.354 56.287 0.078 0.000 0.840 184 K CB 2.037 34.560 32.500 0.037 0.000 1.293 184 K HN -0.088 nan 8.250 nan 0.000 0.445 185 D N 1.070 121.525 120.400 0.092 0.000 2.256 185 D HA 0.147 4.785 4.640 -0.002 0.000 0.240 185 D C 0.939 177.261 176.300 0.038 0.000 1.062 185 D CA -0.613 53.451 54.000 0.107 0.000 0.832 185 D CB 1.298 42.175 40.800 0.128 0.000 1.135 185 D HN 0.622 nan 8.370 nan 0.000 0.484 186 L N 3.584 124.801 121.223 -0.009 0.000 2.137 186 L HA -0.276 4.063 4.340 -0.002 0.000 0.213 186 L C 2.480 179.383 176.870 0.055 0.000 1.085 186 L CA 2.299 57.148 54.840 0.014 0.000 0.760 186 L CB -0.332 41.742 42.059 0.026 0.000 0.893 186 L HN 0.594 nan 8.230 nan 0.000 0.434 187 K N -0.570 119.871 120.400 0.068 0.000 2.152 187 K HA -0.232 4.087 4.320 -0.002 0.000 0.206 187 K C 1.552 178.181 176.600 0.049 0.000 1.048 187 K CA 1.923 58.255 56.287 0.075 0.000 0.933 187 K CB -0.964 31.578 32.500 0.071 0.000 0.721 187 K HN 0.570 nan 8.250 nan 0.000 0.447 188 D N -0.173 120.247 120.400 0.035 0.000 2.103 188 D HA -0.071 4.567 4.640 -0.002 0.000 0.199 188 D C 1.787 178.086 176.300 -0.003 0.000 0.978 188 D CA 1.767 55.778 54.000 0.019 0.000 0.829 188 D CB -0.499 40.313 40.800 0.021 0.000 0.981 188 D HN 0.724 nan 8.370 nan 0.000 0.464 189 C N 0.172 119.462 119.300 -0.016 0.000 2.638 189 C HA 0.826 5.285 4.460 -0.002 0.000 0.282 189 C C 0.656 175.592 174.990 -0.090 0.000 1.473 189 C CA -1.407 57.582 59.018 -0.048 0.000 1.781 189 C CB -0.984 26.729 27.740 -0.046 0.000 2.780 189 C HN 0.122 nan 8.230 nan 0.000 0.531 190 A N 0.854 123.610 122.820 -0.107 0.000 2.301 190 A HA 0.763 5.082 4.320 -0.002 0.000 0.312 190 A C -0.487 176.858 177.584 -0.398 0.000 1.182 190 A CA -0.203 51.697 52.037 -0.229 0.000 0.826 190 A CB 0.677 19.533 19.000 -0.241 0.000 1.134 190 A HN 0.694 nan 8.150 nan 0.000 0.501 191 V N 2.965 122.642 119.914 -0.395 0.000 2.443 191 V HA 0.265 4.384 4.120 -0.002 0.000 0.293 191 V C -0.475 175.486 176.094 -0.221 0.000 1.021 191 V CA -0.198 61.928 62.300 -0.289 0.000 0.848 191 V CB 0.857 32.594 31.823 -0.143 0.000 0.998 191 V HN 0.936 nan 8.190 nan 0.000 0.424 192 Y N 1.725 122.121 120.300 0.161 0.000 2.479 192 Y HA 0.214 4.763 4.550 -0.002 0.000 0.283 192 Y C 1.460 177.415 175.900 0.091 0.000 1.109 192 Y CA 0.281 58.472 58.100 0.153 0.000 1.239 192 Y CB 0.436 38.931 38.460 0.059 0.000 1.108 192 Y HN 0.662 nan 8.280 nan 0.000 0.548 193 S N 0.326 116.129 115.700 0.171 0.000 2.526 193 S HA 0.749 5.217 4.470 -0.002 0.000 0.293 193 S C -0.775 173.857 174.600 0.054 0.000 1.092 193 S CA -0.950 57.313 58.200 0.105 0.000 0.980 193 S CB 2.416 65.673 63.200 0.095 0.000 1.048 193 S HN 0.202 nan 8.310 nan 0.000 0.483 194 R N 1.334 121.857 120.500 0.038 0.000 2.467 194 R HA 0.475 4.814 4.340 -0.002 0.000 0.299 194 R C -1.270 175.039 176.300 0.016 0.000 1.120 194 R CA -0.240 55.868 56.100 0.014 0.000 0.940 194 R CB 1.469 31.768 30.300 -0.001 0.000 1.161 194 R HN 0.866 nan 8.270 nan 0.000 0.506 195 E N 2.285 122.496 120.200 0.018 0.000 2.304 195 E HA 0.500 4.848 4.350 -0.002 0.000 0.277 195 E C -0.182 176.434 176.600 0.028 0.000 0.898 195 E CA -0.290 56.123 56.400 0.022 0.000 0.764 195 E CB 1.607 31.324 29.700 0.027 0.000 1.216 195 E HN 0.624 nan 8.360 nan 0.000 0.419 196 G N 3.336 112.155 108.800 0.032 0.000 2.542 196 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.235 196 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.235 196 G C -0.592 174.353 174.900 0.076 0.000 1.286 196 G CA -0.041 45.093 45.100 0.056 0.000 0.904 196 G HN 0.773 nan 8.290 nan 0.000 0.577 197 H N 2.370 121.443 119.070 0.005 0.000 3.109 197 H HA 0.329 4.884 4.556 -0.002 0.000 0.266 197 H C 2.073 177.403 175.328 0.003 0.000 1.334 197 H CA 1.153 57.203 56.048 0.003 0.000 1.456 197 H CB -0.080 29.684 29.762 0.003 0.000 1.587 197 H HN 0.809 nan 8.280 nan 0.000 0.500 198 T N 1.162 115.618 114.554 -0.164 0.000 2.737 198 T HA 0.169 4.518 4.350 -0.002 0.000 0.265 198 T C 1.242 175.832 174.700 -0.183 0.000 1.038 198 T CA 0.764 62.789 62.100 -0.124 0.000 1.144 198 T CB 0.041 68.853 68.868 -0.095 0.000 0.866 198 T HN 0.789 nan 8.240 nan 0.000 0.434 199 G N 0.770 109.364 108.800 -0.344 0.000 2.418 199 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.206 199 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.206 199 G C -1.216 173.594 174.900 -0.150 0.000 1.202 199 G CA -0.392 44.554 45.100 -0.256 0.000 1.061 199 G HN 0.603 nan 8.290 nan 0.000 0.563 200 E N 0.504 120.653 120.200 -0.085 0.000 2.266 200 E HA 0.446 4.795 4.350 -0.002 0.000 0.277 200 E C 0.631 177.200 176.600 -0.051 0.000 1.018 200 E CA -0.818 55.546 56.400 -0.060 0.000 0.840 200 E CB 1.294 30.972 29.700 -0.037 0.000 1.082 200 E HN 0.582 nan 8.360 nan 0.000 0.395 201 R N 2.207 122.678 120.500 -0.049 0.000 2.513 201 R HA -0.022 4.317 4.340 -0.002 0.000 0.333 201 R C -0.920 175.355 176.300 -0.041 0.000 0.925 201 R CA 0.032 56.102 56.100 -0.049 0.000 1.072 201 R CB -0.285 29.986 30.300 -0.047 0.000 0.914 201 R HN 0.187 nan 8.270 nan 0.000 0.408 202 V N 8.839 128.728 119.914 -0.042 0.000 2.529 202 V HA 0.127 4.246 4.120 -0.002 0.000 0.292 202 V C -1.686 174.390 176.094 -0.031 0.000 1.028 202 V CA -1.279 61.002 62.300 -0.032 0.000 1.074 202 V CB 0.807 32.611 31.823 -0.031 0.000 0.958 202 V HN 0.850 nan 8.190 nan 0.000 0.481 203 P HA 0.123 nan 4.420 nan 0.000 0.264 203 P C 0.999 178.289 177.300 -0.017 0.000 1.183 203 P CA 1.591 64.684 63.100 -0.012 0.000 0.763 203 P CB 0.452 32.152 31.700 -0.001 0.000 0.807 204 G N 1.531 110.321 108.800 -0.017 0.000 2.189 204 G HA2 -0.251 3.707 3.960 -0.002 0.000 0.267 204 G HA3 -0.251 3.707 3.960 -0.002 0.000 0.267 204 G C 0.414 175.288 174.900 -0.044 0.000 0.975 204 G CA 0.585 45.672 45.100 -0.022 0.000 0.644 204 G HN 0.789 nan 8.290 nan 0.000 0.537 205 T N -0.615 113.903 114.554 -0.060 0.000 2.882 205 T HA 0.707 5.055 4.350 -0.002 0.000 0.287 205 T C 0.325 174.943 174.700 -0.137 0.000 1.014 205 T CA -0.674 61.371 62.100 -0.091 0.000 1.049 205 T CB 2.044 70.858 68.868 -0.091 0.000 1.001 205 T HN 0.422 nan 8.240 nan 0.000 0.525 206 I N 1.447 121.900 120.570 -0.194 0.000 2.404 206 I HA 0.544 4.712 4.170 -0.002 0.000 0.293 206 I C 0.773 176.630 176.117 -0.433 0.000 0.992 206 I CA -0.558 60.549 61.300 -0.322 0.000 1.149 206 I CB 1.221 39.000 38.000 -0.369 0.000 1.315 206 I HN 0.976 nan 8.210 nan 0.000 0.446 207 G N 4.967 113.481 108.800 -0.477 0.000 2.454 207 G HA2 0.754 4.713 3.960 -0.002 0.000 0.329 207 G HA3 0.754 4.713 3.960 -0.002 0.000 0.329 207 G C -1.558 172.979 174.900 -0.605 0.000 1.177 207 G CA -0.335 44.522 45.100 -0.405 0.000 0.951 207 G HN 0.314 nan 8.290 nan 0.000 0.485 208 F N 0.021 119.946 119.950 -0.042 0.000 2.540 208 F HA 0.689 5.215 4.527 -0.002 0.000 0.317 208 F C 0.404 176.227 175.800 0.038 0.000 1.104 208 F CA -0.758 57.263 58.000 0.034 0.000 0.913 208 F CB 2.779 41.876 39.000 0.162 0.000 1.170 208 F HN 0.635 nan 8.300 nan 0.000 0.450 209 A N 1.508 124.451 122.820 0.204 0.000 2.330 209 A HA 0.790 5.109 4.320 -0.002 0.000 0.313 209 A C -0.896 176.755 177.584 0.111 0.000 1.124 209 A CA -0.592 51.514 52.037 0.115 0.000 0.774 209 A CB 0.982 20.010 19.000 0.045 0.000 1.198 209 A HN 0.650 nan 8.150 nan 0.000 0.465 210 T N 2.169 116.772 114.554 0.082 0.000 2.791 210 T HA 0.502 4.850 4.350 -0.002 0.000 0.288 210 T C -0.488 174.221 174.700 0.015 0.000 0.999 210 T CA -0.280 61.851 62.100 0.051 0.000 0.952 210 T CB 1.087 69.983 68.868 0.046 0.000 0.938 210 T HN 0.432 nan 8.240 nan 0.000 0.444 211 V N 4.809 124.718 119.914 -0.009 0.000 2.472 211 V HA 0.602 4.721 4.120 -0.002 0.000 0.290 211 V C -0.079 175.995 176.094 -0.034 0.000 1.037 211 V CA -0.864 61.420 62.300 -0.027 0.000 0.908 211 V CB 1.492 33.288 31.823 -0.045 0.000 0.985 211 V HN 0.642 nan 8.190 nan 0.000 0.454 212 R N 3.473 123.952 120.500 -0.034 0.000 2.468 212 R HA 0.830 5.169 4.340 -0.002 0.000 0.302 212 R C -0.799 175.474 176.300 -0.046 0.000 1.041 212 R CA -0.309 55.763 56.100 -0.046 0.000 0.899 212 R CB 1.659 31.933 30.300 -0.044 0.000 1.167 212 R HN 0.861 nan 8.270 nan 0.000 0.483 213 A N 0.981 123.773 122.820 -0.046 0.000 2.594 213 A HA 0.677 4.996 4.320 -0.002 0.000 0.296 213 A C 0.312 177.886 177.584 -0.017 0.000 1.056 213 A CA -0.062 51.953 52.037 -0.037 0.000 0.693 213 A CB 1.251 20.233 19.000 -0.030 0.000 1.278 213 A HN 0.781 nan 8.150 nan 0.000 0.408 214 G N 1.671 110.456 108.800 -0.024 0.000 2.594 214 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.297 214 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.297 214 G C 0.231 175.164 174.900 0.055 0.000 1.273 214 G CA 1.316 46.416 45.100 -0.000 0.000 0.974 214 G HN 2.069 nan 8.290 nan 0.000 0.552 215 D N 0.211 120.656 120.400 0.074 0.000 2.587 215 D HA 0.264 4.903 4.640 -0.002 0.000 0.233 215 D C 0.914 177.306 176.300 0.153 0.000 1.213 215 D CA -0.457 53.613 54.000 0.116 0.000 0.827 215 D CB -0.598 40.242 40.800 0.067 0.000 1.006 215 D HN 0.634 nan 8.370 nan 0.000 0.490 216 I N 1.112 121.776 120.570 0.157 0.000 2.581 216 I HA -0.103 4.065 4.170 -0.002 0.000 0.285 216 I C 1.621 177.867 176.117 0.215 0.000 1.129 216 I CA -0.406 60.960 61.300 0.111 0.000 1.397 216 I CB 1.303 39.307 38.000 0.008 0.000 1.399 216 I HN -0.150 nan 8.210 nan 0.000 0.537 217 V N 5.952 125.981 119.914 0.192 0.000 2.261 217 V HA -0.054 4.065 4.120 -0.002 0.000 0.246 217 V C 1.113 177.390 176.094 0.305 0.000 1.047 217 V CA 1.603 64.072 62.300 0.281 0.000 1.015 217 V CB -0.822 31.135 31.823 0.223 0.000 0.642 217 V HN 1.017 nan 8.190 nan 0.000 0.446 218 G N -0.215 108.649 108.800 0.106 0.000 2.174 218 G HA2 0.437 4.395 3.960 -0.002 0.000 0.312 218 G HA3 0.437 4.395 3.960 -0.002 0.000 0.312 218 G C -1.307 173.528 174.900 -0.109 0.000 1.663 218 G CA -0.665 44.362 45.100 -0.122 0.000 0.920 218 G HN 0.229 nan 8.290 nan 0.000 0.664 219 E N 1.123 121.082 120.200 -0.401 0.000 2.224 219 E HA 0.529 4.878 4.350 -0.002 0.000 0.265 219 E C -1.238 175.128 176.600 -0.390 0.000 0.878 219 E CA -0.811 55.459 56.400 -0.217 0.000 0.759 219 E CB 2.170 31.771 29.700 -0.164 0.000 1.164 219 E HN 0.623 nan 8.360 nan 0.000 0.414 220 H N 0.371 119.451 119.070 0.016 0.000 2.589 220 H HA 0.442 4.997 4.556 -0.002 0.000 0.351 220 H C -0.966 174.374 175.328 0.019 0.000 1.074 220 H CA -0.480 55.584 56.048 0.027 0.000 1.203 220 H CB 2.089 31.888 29.762 0.062 0.000 1.558 220 H HN 0.235 nan 8.280 nan 0.000 0.522 221 T N 2.062 116.675 114.554 0.099 0.000 2.879 221 T HA 0.653 5.002 4.350 -0.002 0.000 0.290 221 T C -0.607 174.074 174.700 -0.032 0.000 0.993 221 T CA -0.745 61.369 62.100 0.024 0.000 0.975 221 T CB 1.230 70.088 68.868 -0.017 0.000 0.981 221 T HN 0.696 nan 8.240 nan 0.000 0.439 222 A N 4.021 126.792 122.820 -0.082 0.000 2.288 222 A HA 0.820 5.138 4.320 -0.002 0.000 0.320 222 A C -0.337 177.063 177.584 -0.306 0.000 1.217 222 A CA -0.707 51.194 52.037 -0.227 0.000 0.840 222 A CB 0.560 19.431 19.000 -0.216 0.000 1.179 222 A HN 0.884 nan 8.150 nan 0.000 0.504 223 M N 3.168 122.516 119.600 -0.419 0.000 2.190 223 M HA 0.673 5.152 4.480 -0.002 0.000 0.312 223 M C -2.114 173.911 176.300 -0.459 0.000 0.990 223 M CA -0.420 54.679 55.300 -0.336 0.000 0.927 223 M CB 0.851 33.339 32.600 -0.186 0.000 1.571 223 M HN 0.536 nan 8.290 nan 0.000 0.427 224 F N 4.252 124.152 119.950 -0.083 0.000 2.311 224 F HA 0.626 5.151 4.527 -0.002 0.000 0.371 224 F C 0.174 175.917 175.800 -0.094 0.000 1.083 224 F CA -0.645 57.289 58.000 -0.110 0.000 1.113 224 F CB 1.265 40.190 39.000 -0.125 0.000 1.349 224 F HN 0.639 nan 8.300 nan 0.000 0.470 225 A N 2.569 125.428 122.820 0.065 0.000 2.292 225 A HA 0.649 4.968 4.320 -0.002 0.000 0.319 225 A C -0.851 176.755 177.584 0.036 0.000 1.206 225 A CA -0.380 51.677 52.037 0.033 0.000 0.835 225 A CB 0.878 19.877 19.000 -0.002 0.000 1.164 225 A HN 0.568 nan 8.150 nan 0.000 0.505 226 D N 0.845 121.278 120.400 0.056 0.000 2.533 226 D HA 0.491 5.130 4.640 -0.002 0.000 0.247 226 D C -0.261 176.082 176.300 0.072 0.000 1.056 226 D CA -0.488 53.571 54.000 0.098 0.000 1.054 226 D CB 1.219 42.119 40.800 0.166 0.000 1.400 226 D HN 0.455 nan 8.370 nan 0.000 0.533 227 I N -0.198 120.416 120.570 0.074 0.000 2.352 227 I HA 0.580 4.749 4.170 -0.002 0.000 0.290 227 I C 0.908 177.049 176.117 0.041 0.000 1.036 227 I CA 0.023 61.349 61.300 0.043 0.000 1.336 227 I CB -0.037 37.982 38.000 0.032 0.000 1.407 227 I HN 0.696 nan 8.210 nan 0.000 0.497 228 G N 4.979 113.797 108.800 0.030 0.000 2.259 228 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.217 228 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.217 228 G C -0.104 174.814 174.900 0.029 0.000 1.001 228 G CA 0.239 45.355 45.100 0.026 0.000 0.627 228 G HN 1.122 nan 8.290 nan 0.000 0.501 229 E N -0.958 119.266 120.200 0.039 0.000 2.396 229 E HA 0.666 5.014 4.350 -0.002 0.000 0.280 229 E C -0.800 175.826 176.600 0.043 0.000 1.065 229 E CA -1.077 55.346 56.400 0.038 0.000 0.831 229 E CB 1.075 30.800 29.700 0.042 0.000 1.272 229 E HN 0.866 nan 8.360 nan 0.000 0.443 230 R N 1.381 121.904 120.500 0.038 0.000 2.643 230 R HA 0.605 4.943 4.340 -0.002 0.000 0.269 230 R C -1.562 174.769 176.300 0.052 0.000 1.037 230 R CA -1.035 55.093 56.100 0.046 0.000 0.894 230 R CB 1.527 31.844 30.300 0.028 0.000 1.238 230 R HN 0.514 nan 8.270 nan 0.000 0.459 231 L N 1.962 123.239 121.223 0.090 0.000 2.329 231 L HA 0.515 4.854 4.340 -0.002 0.000 0.279 231 L C -0.759 176.171 176.870 0.100 0.000 1.014 231 L CA -0.717 54.185 54.840 0.103 0.000 0.814 231 L CB 2.050 44.198 42.059 0.148 0.000 1.257 231 L HN 0.816 nan 8.230 nan 0.000 0.424 232 E N 5.308 125.541 120.200 0.055 0.000 2.224 232 E HA 0.472 4.821 4.350 -0.002 0.000 0.265 232 E C -1.207 175.408 176.600 0.026 0.000 0.878 232 E CA -0.490 55.918 56.400 0.014 0.000 0.759 232 E CB 2.877 32.573 29.700 -0.007 0.000 1.164 232 E HN 0.442 nan 8.360 nan 0.000 0.414 233 I N 2.269 122.850 120.570 0.017 0.000 2.378 233 I HA 0.358 4.527 4.170 -0.002 0.000 0.291 233 I C -0.355 175.777 176.117 0.026 0.000 0.992 233 I CA -0.438 60.882 61.300 0.034 0.000 1.154 233 I CB 1.904 39.938 38.000 0.056 0.000 1.315 233 I HN 0.367 nan 8.210 nan 0.000 0.448 234 T N 4.007 118.582 114.554 0.035 0.000 2.886 234 T HA 0.334 4.683 4.350 -0.002 0.000 0.292 234 T C -1.000 173.744 174.700 0.073 0.000 1.012 234 T CA -0.539 61.591 62.100 0.050 0.000 0.982 234 T CB 1.596 70.473 68.868 0.014 0.000 1.018 234 T HN 0.449 nan 8.240 nan 0.000 0.451 235 H N 2.503 121.595 119.070 0.036 0.000 2.495 235 H HA 0.520 5.075 4.556 -0.002 0.000 0.348 235 H C -1.114 174.244 175.328 0.050 0.000 1.113 235 H CA -0.608 55.462 56.048 0.037 0.000 1.195 235 H CB 1.200 30.985 29.762 0.038 0.000 1.521 235 H HN 0.501 nan 8.280 nan 0.000 0.509 236 K N 3.325 123.363 120.400 -0.603 0.000 2.463 236 K HA 0.531 4.850 4.320 -0.002 0.000 0.255 236 K C -1.125 175.299 176.600 -0.293 0.000 0.942 236 K CA -0.863 55.264 56.287 -0.266 0.000 0.814 236 K CB 2.266 34.669 32.500 -0.163 0.000 1.122 236 K HN 0.570 nan 8.250 nan 0.000 0.425 237 A N 1.613 124.473 122.820 0.068 0.000 2.260 237 A HA 0.279 4.597 4.320 -0.002 0.000 0.308 237 A C 0.917 178.579 177.584 0.130 0.000 1.254 237 A CA -0.460 51.697 52.037 0.199 0.000 0.874 237 A CB 0.429 19.671 19.000 0.403 0.000 1.153 237 A HN 0.816 nan 8.150 nan 0.000 0.527 238 S N 1.462 117.217 115.700 0.090 0.000 2.456 238 S HA 0.212 4.681 4.470 -0.002 0.000 0.224 238 S C 0.907 175.566 174.600 0.098 0.000 1.035 238 S CA 0.691 58.934 58.200 0.072 0.000 0.940 238 S CB -0.207 63.014 63.200 0.034 0.000 0.799 238 S HN 1.483 nan 8.310 nan 0.000 0.508 239 S N -0.157 115.622 115.700 0.132 0.000 2.607 239 S HA 0.511 4.980 4.470 -0.002 0.000 0.273 239 S C -0.282 174.441 174.600 0.206 0.000 1.148 239 S CA -0.937 57.340 58.200 0.129 0.000 0.833 239 S CB 1.385 64.637 63.200 0.088 0.000 1.130 239 S HN 0.207 nan 8.310 nan 0.000 0.470 240 R N 0.601 121.200 120.500 0.164 0.000 2.328 240 R HA 0.085 4.424 4.340 -0.002 0.000 0.206 240 R C 1.356 177.810 176.300 0.258 0.000 0.990 240 R CA 0.243 56.464 56.100 0.201 0.000 1.085 240 R CB -0.416 29.881 30.300 -0.006 0.000 0.998 240 R HN 0.653 nan 8.270 nan 0.000 0.484 241 M N 0.106 119.822 119.600 0.193 0.000 2.132 241 M HA -0.104 4.375 4.480 -0.002 0.000 0.263 241 M C 1.706 178.118 176.300 0.188 0.000 1.065 241 M CA 1.822 57.202 55.300 0.133 0.000 1.122 241 M CB -0.248 32.399 32.600 0.079 0.000 1.365 241 M HN -0.043 nan 8.290 nan 0.000 0.411 242 T N 0.805 115.493 114.554 0.223 0.000 2.653 242 T HA -0.233 4.116 4.350 -0.002 0.000 0.267 242 T C 1.407 176.143 174.700 0.060 0.000 1.037 242 T CA 2.328 64.486 62.100 0.096 0.000 1.159 242 T CB -0.778 68.074 68.868 -0.027 0.000 0.859 242 T HN 0.380 nan 8.240 nan 0.000 0.449 243 F N 1.546 121.568 119.950 0.121 0.000 2.163 243 F HA 0.199 4.724 4.527 -0.002 0.000 0.297 243 F C 2.679 178.539 175.800 0.100 0.000 1.094 243 F CA 0.254 58.370 58.000 0.194 0.000 1.290 243 F CB -1.337 37.806 39.000 0.237 0.000 1.017 243 F HN 0.145 nan 8.300 nan 0.000 0.483 244 A N 0.869 123.787 122.820 0.163 0.000 1.859 244 A HA -0.273 4.045 4.320 -0.002 0.000 0.217 244 A C 2.098 179.687 177.584 0.009 0.000 1.198 244 A CA 2.254 54.250 52.037 -0.068 0.000 0.629 244 A CB -1.335 17.613 19.000 -0.087 0.000 0.830 244 A HN 0.511 nan 8.150 nan 0.000 0.446 245 N N -0.534 118.198 118.700 0.054 0.000 2.137 245 N HA -0.165 4.574 4.740 -0.002 0.000 0.190 245 N C 1.823 177.392 175.510 0.099 0.000 1.017 245 N CA 0.881 53.965 53.050 0.056 0.000 0.859 245 N CB -0.312 38.203 38.487 0.046 0.000 1.002 245 N HN 0.551 nan 8.380 nan 0.000 0.428 246 G N 1.108 110.003 108.800 0.158 0.000 2.453 246 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.215 246 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.215 246 G C 1.629 176.774 174.900 0.409 0.000 1.201 246 G CA 0.932 46.183 45.100 0.251 0.000 0.784 246 G HN 0.376 nan 8.290 nan 0.000 0.545 247 A N -0.194 122.883 122.820 0.428 0.000 1.933 247 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 247 A C 2.605 180.287 177.584 0.164 0.000 1.175 247 A CA 1.808 54.008 52.037 0.272 0.000 0.628 247 A CB -0.582 18.353 19.000 -0.108 0.000 0.814 247 A HN 0.268 nan 8.150 nan 0.000 0.444 248 V N -0.208 119.758 119.914 0.086 0.000 2.244 248 V HA -0.267 3.852 4.120 -0.002 0.000 0.244 248 V C 2.639 178.805 176.094 0.119 0.000 1.042 248 V CA 2.311 64.648 62.300 0.061 0.000 1.006 248 V CB -0.736 31.101 31.823 0.023 0.000 0.641 248 V HN 0.567 nan 8.190 nan 0.000 0.446 249 R N 0.125 120.704 120.500 0.131 0.000 2.096 249 R HA -0.182 4.157 4.340 -0.002 0.000 0.240 249 R C 2.510 178.939 176.300 0.215 0.000 1.139 249 R CA 1.966 58.152 56.100 0.143 0.000 0.952 249 R CB -0.665 29.699 30.300 0.106 0.000 0.854 249 R HN 0.539 nan 8.270 nan 0.000 0.436 250 S N 0.898 116.755 115.700 0.262 0.000 2.365 250 S HA -0.259 4.210 4.470 -0.002 0.000 0.221 250 S C 2.173 176.998 174.600 0.374 0.000 1.037 250 S CA 1.328 59.743 58.200 0.359 0.000 1.060 250 S CB -0.693 62.825 63.200 0.530 0.000 0.974 250 S HN 0.530 nan 8.310 nan 0.000 0.427 251 A N 2.177 125.162 122.820 0.275 0.000 1.870 251 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 251 A C 2.207 179.893 177.584 0.170 0.000 1.224 251 A CA 2.176 54.328 52.037 0.191 0.000 0.650 251 A CB -1.250 17.812 19.000 0.104 0.000 0.836 251 A HN 0.451 nan 8.150 nan 0.000 0.454 252 L N -1.419 119.895 121.223 0.152 0.000 2.051 252 L HA -0.210 4.128 4.340 -0.002 0.000 0.214 252 L C 2.138 179.088 176.870 0.133 0.000 1.076 252 L CA 2.740 57.652 54.840 0.120 0.000 0.758 252 L CB -1.152 40.975 42.059 0.113 0.000 0.890 252 L HN 0.640 nan 8.230 nan 0.000 0.433 253 W N 0.429 121.752 121.300 0.039 0.000 2.290 253 W HA -0.296 4.362 4.660 -0.002 0.000 0.318 253 W C 2.343 178.866 176.519 0.007 0.000 1.248 253 W CA 2.661 60.014 57.345 0.013 0.000 1.263 253 W CB -0.633 28.831 29.460 0.006 0.000 1.147 253 W HN 0.208 nan 8.180 nan 0.000 0.494 254 L N 1.435 122.589 121.223 -0.116 0.000 2.263 254 L HA -0.301 4.038 4.340 -0.002 0.000 0.216 254 L C 2.813 179.560 176.870 -0.204 0.000 1.111 254 L CA 1.485 56.187 54.840 -0.230 0.000 0.773 254 L CB -1.389 40.688 42.059 0.031 0.000 0.906 254 L HN 0.205 nan 8.230 nan 0.000 0.439 255 S N 0.199 115.821 115.700 -0.131 0.000 2.441 255 S HA -0.266 4.203 4.470 -0.002 0.000 0.249 255 S C 1.646 176.179 174.600 -0.112 0.000 1.097 255 S CA 1.654 59.802 58.200 -0.086 0.000 1.080 255 S CB -0.986 62.176 63.200 -0.063 0.000 0.914 255 S HN 0.523 nan 8.310 nan 0.000 0.464 256 G N 0.374 109.056 108.800 -0.197 0.000 3.605 256 G HA2 0.574 4.533 3.960 -0.002 0.000 0.277 256 G HA3 0.574 4.533 3.960 -0.002 0.000 0.277 256 G C -0.046 174.764 174.900 -0.150 0.000 1.093 256 G CA 0.184 45.188 45.100 -0.159 0.000 0.821 256 G HN 0.921 nan 8.290 nan 0.000 0.532 257 K N -0.951 119.366 120.400 -0.139 0.000 2.385 257 K HA 0.872 5.191 4.320 -0.002 0.000 0.248 257 K C 0.478 177.077 176.600 -0.002 0.000 0.955 257 K CA 0.222 56.465 56.287 -0.073 0.000 0.816 257 K CB 0.784 33.231 32.500 -0.088 0.000 1.250 257 K HN 0.217 nan 8.250 nan 0.000 0.434 258 E N 0.191 120.403 120.200 0.021 0.000 2.021 258 E HA 0.162 4.510 4.350 -0.002 0.000 0.191 258 E C 1.359 177.989 176.600 0.050 0.000 0.971 258 E CA 1.488 57.907 56.400 0.030 0.000 0.825 258 E CB -0.407 29.307 29.700 0.023 0.000 0.788 258 E HN 1.071 nan 8.360 nan 0.000 0.460 259 S N -1.598 114.140 115.700 0.063 0.000 2.739 259 S HA 0.710 5.179 4.470 -0.002 0.000 0.306 259 S C 0.183 174.840 174.600 0.096 0.000 1.115 259 S CA 0.190 58.425 58.200 0.058 0.000 0.985 259 S CB 1.507 64.726 63.200 0.032 0.000 1.133 259 S HN 1.655 nan 8.310 nan 0.000 0.541 260 G N 0.189 108.988 108.800 -0.002 0.000 2.333 260 G HA2 0.319 4.278 3.960 -0.002 0.000 0.330 260 G HA3 0.319 4.278 3.960 -0.002 0.000 0.330 260 G C -2.156 172.438 174.900 -0.510 0.000 1.465 260 G CA -0.536 44.432 45.100 -0.220 0.000 0.996 260 G HN 1.126 nan 8.290 nan 0.000 0.655 261 L N 0.283 120.888 121.223 -1.030 0.000 2.438 261 L HA 0.883 5.222 4.340 -0.002 0.000 0.270 261 L C -1.135 175.091 176.870 -1.075 0.000 0.972 261 L CA -0.914 53.522 54.840 -0.672 0.000 0.831 261 L CB 1.403 43.303 42.059 -0.264 0.000 1.273 261 L HN 0.597 nan 8.230 nan 0.000 0.405 262 F N 1.299 121.372 119.950 0.205 0.000 2.980 262 F HA 0.658 5.183 4.527 -0.002 0.000 0.335 262 F C -0.755 175.101 175.800 0.094 0.000 1.210 262 F CA -0.675 57.421 58.000 0.160 0.000 0.986 262 F CB 1.268 40.422 39.000 0.258 0.000 1.469 262 F HN 0.525 nan 8.300 nan 0.000 0.519 263 D N -1.758 118.775 120.400 0.222 0.000 2.665 263 D HA 0.288 4.927 4.640 -0.002 0.000 0.287 263 D C 0.217 176.431 176.300 -0.143 0.000 1.266 263 D CA -0.671 53.323 54.000 -0.009 0.000 0.830 263 D CB 0.541 41.282 40.800 -0.099 0.000 1.356 263 D HN 0.155 nan 8.370 nan 0.000 0.437 264 M N -0.009 119.421 119.600 -0.282 0.000 2.337 264 M HA -0.083 4.396 4.480 -0.002 0.000 0.261 264 M C 1.707 177.829 176.300 -0.296 0.000 1.067 264 M CA 1.500 56.602 55.300 -0.330 0.000 1.074 264 M CB -1.126 31.250 32.600 -0.374 0.000 1.395 264 M HN 0.484 nan 8.290 nan 0.000 0.431 265 R N 0.104 120.468 120.500 -0.227 0.000 2.070 265 R HA -0.131 4.208 4.340 -0.002 0.000 0.233 265 R C 1.818 177.963 176.300 -0.258 0.000 1.137 265 R CA 1.445 57.429 56.100 -0.192 0.000 0.945 265 R CB -0.476 29.753 30.300 -0.119 0.000 0.845 265 R HN 0.491 nan 8.270 nan 0.000 0.430 266 D N 0.548 120.779 120.400 -0.282 0.000 2.087 266 D HA -0.153 4.486 4.640 -0.002 0.000 0.192 266 D C 2.104 177.835 176.300 -0.948 0.000 0.993 266 D CA 1.526 55.272 54.000 -0.423 0.000 0.828 266 D CB -0.328 40.304 40.800 -0.281 0.000 0.968 266 D HN 0.002 nan 8.370 nan 0.000 0.448 267 V N 1.510 120.666 119.914 -1.263 0.000 2.219 267 V HA -0.243 3.876 4.120 -0.002 0.000 0.248 267 V C 2.521 178.043 176.094 -0.955 0.000 1.053 267 V CA 1.347 62.631 62.300 -1.693 0.000 1.009 267 V CB -0.511 30.831 31.823 -0.802 0.000 0.636 267 V HN 0.147 nan 8.190 nan 0.000 0.445 268 L N 0.138 121.044 121.223 -0.528 0.000 2.353 268 L HA -0.014 4.325 4.340 -0.002 0.000 0.220 268 L C 0.948 177.671 176.870 -0.245 0.000 1.133 268 L CA 1.637 56.294 54.840 -0.306 0.000 0.798 268 L CB -1.492 40.433 42.059 -0.223 0.000 0.922 268 L HN 0.774 nan 8.230 nan 0.000 0.445 269 D N -1.408 118.816 120.400 -0.293 0.000 3.026 269 D HA -0.231 4.407 4.640 -0.002 0.000 0.248 269 D C 0.575 176.807 176.300 -0.114 0.000 1.100 269 D CA 0.437 54.337 54.000 -0.168 0.000 0.855 269 D CB -1.123 39.622 40.800 -0.091 0.000 1.011 269 D HN 0.311 nan 8.370 nan 0.000 0.423 270 L N 0.364 121.516 121.223 -0.118 0.000 2.693 270 L HA 0.222 4.561 4.340 -0.002 0.000 0.235 270 L C 1.753 178.589 176.870 -0.057 0.000 1.127 270 L CA -0.309 54.480 54.840 -0.084 0.000 0.914 270 L CB -0.046 41.956 42.059 -0.096 0.000 1.193 270 L HN 0.110 nan 8.230 nan 0.000 0.502 271 N N 0.434 119.105 118.700 -0.048 0.000 2.446 271 N HA -0.096 4.643 4.740 -0.002 0.000 0.179 271 N C 1.164 176.663 175.510 -0.019 0.000 1.054 271 N CA 0.669 53.702 53.050 -0.028 0.000 0.905 271 N CB -0.058 38.418 38.487 -0.019 0.000 0.973 271 N HN 0.249 nan 8.380 nan 0.000 0.448 272 N N 0.248 118.935 118.700 -0.021 0.000 2.295 272 N HA 0.182 4.921 4.740 -0.002 0.000 0.221 272 N C -0.364 175.136 175.510 -0.017 0.000 1.129 272 N CA -0.013 53.029 53.050 -0.013 0.000 0.836 272 N CB 0.346 38.829 38.487 -0.007 0.000 1.040 272 N HN 0.064 nan 8.380 nan 0.000 0.494 273 L N 0.000 121.209 121.223 -0.023 0.000 2.949 273 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 273 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 273 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502