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 2c37_1_F DATA FIRST_RESID 8 DATA SEQUENCE ERPKLILDDG KRTDGRKPDE LRSIKIELGV LKNADGSAIF EMGNTKAIAA DATA SEQUENCE VYGPKEMHPR HLSLPDRAVL RVRYHMTPFS TDERKNPAPS RREIELSKVI DATA SEQUENCE REALESAVLV ELFPRTAIDV FTEILQADAG SRLVSLMAAS LALADAGIPM DATA SEQUENCE RDLIAGVAVG KADGVIILDL NETEDMWGEA DMPIAMMPSL NQVTLFQLNG DATA SEQUENCE SMTPDEFRQA FDLAVKGINI IYNLEREALK SKYVEFKEEG V 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.443 176.600 -0.261 0.000 1.382 8 E CA 0.000 56.324 56.400 -0.126 0.000 0.976 8 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 9 R N 3.462 123.739 120.500 -0.373 0.000 2.198 9 R HA 0.585 4.926 4.340 0.001 0.000 0.339 9 R C -2.153 173.758 176.300 -0.647 0.000 1.020 9 R CA -1.482 54.142 56.100 -0.794 0.000 0.864 9 R CB 0.153 29.964 30.300 -0.815 0.000 1.105 9 R HN -0.130 nan 8.270 nan 0.000 0.463 10 P HA -0.177 nan 4.420 nan 0.000 0.265 10 P C -0.934 176.207 177.300 -0.265 0.000 1.167 10 P CA 0.255 63.114 63.100 -0.402 0.000 0.760 10 P CB 0.538 32.008 31.700 -0.383 0.000 0.783 11 K N 2.477 122.785 120.400 -0.152 0.000 2.205 11 K HA 0.240 4.560 4.320 0.001 0.000 0.279 11 K C 0.390 176.958 176.600 -0.053 0.000 1.027 11 K CA -0.544 55.690 56.287 -0.089 0.000 0.932 11 K CB 0.451 32.912 32.500 -0.064 0.000 1.032 11 K HN 0.365 nan 8.250 nan 0.000 0.466 12 L N 3.369 124.578 121.223 -0.024 0.000 2.500 12 L HA 0.244 4.585 4.340 0.001 0.000 0.219 12 L C 0.084 176.959 176.870 0.009 0.000 1.057 12 L CA -0.139 54.703 54.840 0.005 0.000 0.854 12 L CB 0.380 42.458 42.059 0.032 0.000 1.078 12 L HN 0.583 nan 8.230 nan 0.000 0.480 13 I N 0.854 121.427 120.570 0.005 0.000 2.355 13 I HA 0.243 4.414 4.170 0.001 0.000 0.288 13 I C -0.301 175.815 176.117 -0.002 0.000 0.999 13 I CA -0.069 61.234 61.300 0.006 0.000 1.163 13 I CB 1.495 39.501 38.000 0.010 0.000 1.316 13 I HN -0.076 nan 8.210 nan 0.000 0.454 14 L N 5.403 126.625 121.223 -0.002 0.000 2.436 14 L HA 0.241 4.581 4.340 0.001 0.000 0.265 14 L C 1.125 177.994 176.870 -0.003 0.000 1.168 14 L CA -0.449 54.388 54.840 -0.005 0.000 0.815 14 L CB 0.446 42.502 42.059 -0.005 0.000 1.109 14 L HN 0.606 nan 8.230 nan 0.000 0.462 15 D N 0.959 121.356 120.400 -0.005 0.000 2.558 15 D HA -0.334 4.306 4.640 0.001 0.000 0.190 15 D C 1.317 177.617 176.300 -0.000 0.000 1.047 15 D CA 2.157 56.156 54.000 -0.003 0.000 0.880 15 D CB -0.415 40.383 40.800 -0.004 0.000 0.926 15 D HN 0.834 nan 8.370 nan 0.000 0.465 16 D N -0.759 119.641 120.400 -0.000 0.000 2.378 16 D HA 0.020 4.661 4.640 0.001 0.000 0.222 16 D C 1.705 178.007 176.300 0.004 0.000 0.980 16 D CA 1.171 55.172 54.000 0.002 0.000 0.907 16 D CB -0.501 40.300 40.800 0.001 0.000 0.899 16 D HN 0.463 nan 8.370 nan 0.000 0.527 17 G N -0.382 108.421 108.800 0.005 0.000 2.179 17 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 17 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 17 G C 0.208 175.115 174.900 0.010 0.000 0.977 17 G CA 0.403 45.508 45.100 0.008 0.000 0.641 17 G HN 0.536 nan 8.290 nan 0.000 0.533 18 K N 0.005 120.410 120.400 0.009 0.000 2.139 18 K HA 0.671 4.991 4.320 0.001 0.000 0.243 18 K C 0.898 177.505 176.600 0.012 0.000 0.983 18 K CA -0.863 55.431 56.287 0.011 0.000 0.890 18 K CB 1.129 33.634 32.500 0.009 0.000 1.090 18 K HN 0.192 nan 8.250 nan 0.000 0.445 19 R N -0.263 120.247 120.500 0.017 0.000 2.541 19 R HA 0.115 4.456 4.340 0.001 0.000 0.254 19 R C 1.481 177.792 176.300 0.019 0.000 1.130 19 R CA -0.180 55.932 56.100 0.021 0.000 1.152 19 R CB 0.480 30.797 30.300 0.029 0.000 1.222 19 R HN 0.810 nan 8.270 nan 0.000 0.579 20 T N -1.907 112.661 114.554 0.023 0.000 2.849 20 T HA -0.164 4.187 4.350 0.001 0.000 0.270 20 T C 1.007 175.720 174.700 0.022 0.000 1.066 20 T CA 1.639 63.751 62.100 0.020 0.000 1.130 20 T CB -0.305 68.580 68.868 0.029 0.000 0.864 20 T HN 0.708 nan 8.240 nan 0.000 0.481 21 D N 0.492 120.908 120.400 0.026 0.000 2.342 21 D HA 0.298 4.939 4.640 0.001 0.000 0.221 21 D C 1.539 177.850 176.300 0.018 0.000 1.101 21 D CA 0.286 54.300 54.000 0.024 0.000 0.837 21 D CB -0.570 40.248 40.800 0.031 0.000 0.938 21 D HN 0.573 nan 8.370 nan 0.000 0.508 22 G N 0.357 109.167 108.800 0.015 0.000 2.176 22 G HA2 -0.317 3.644 3.960 0.001 0.000 0.253 22 G HA3 -0.317 3.644 3.960 0.001 0.000 0.253 22 G C 0.357 175.265 174.900 0.012 0.000 0.979 22 G CA -0.140 44.967 45.100 0.011 0.000 0.641 22 G HN 0.441 nan 8.290 nan 0.000 0.530 23 R N 0.461 120.972 120.500 0.018 0.000 2.582 23 R HA 0.489 4.830 4.340 0.001 0.000 0.271 23 R C 0.680 176.993 176.300 0.022 0.000 1.078 23 R CA -0.181 55.932 56.100 0.022 0.000 1.127 23 R CB 0.593 30.911 30.300 0.031 0.000 1.038 23 R HN 0.232 nan 8.270 nan 0.000 0.500 24 K N 1.907 122.321 120.400 0.022 0.000 2.107 24 K HA 0.104 4.425 4.320 0.001 0.000 0.251 24 K C -1.617 174.999 176.600 0.028 0.000 1.012 24 K CA -1.558 54.742 56.287 0.022 0.000 0.920 24 K CB 0.590 33.102 32.500 0.021 0.000 1.033 24 K HN 0.254 nan 8.250 nan 0.000 0.478 25 P HA -0.168 nan 4.420 nan 0.000 0.219 25 P C -0.024 177.294 177.300 0.031 0.000 1.146 25 P CA 1.274 64.391 63.100 0.028 0.000 0.808 25 P CB 0.116 31.831 31.700 0.025 0.000 0.779 26 D N -1.216 119.203 120.400 0.031 0.000 2.427 26 D HA 0.022 4.663 4.640 0.001 0.000 0.224 26 D C -0.136 176.193 176.300 0.048 0.000 1.157 26 D CA -0.037 53.984 54.000 0.035 0.000 0.828 26 D CB -0.369 40.449 40.800 0.030 0.000 0.974 26 D HN 0.171 nan 8.370 nan 0.000 0.498 27 E N 0.498 120.729 120.200 0.053 0.000 2.171 27 E HA 0.412 4.763 4.350 0.001 0.000 0.271 27 E C -0.163 176.489 176.600 0.087 0.000 0.916 27 E CA -0.849 55.594 56.400 0.071 0.000 0.774 27 E CB 2.490 32.223 29.700 0.054 0.000 1.128 27 E HN 0.133 nan 8.360 nan 0.000 0.403 28 L N 2.528 123.829 121.223 0.131 0.000 2.453 28 L HA 0.346 4.687 4.340 0.001 0.000 0.261 28 L C 0.958 177.923 176.870 0.158 0.000 1.179 28 L CA -0.423 54.509 54.840 0.153 0.000 0.813 28 L CB 0.403 42.586 42.059 0.207 0.000 1.110 28 L HN 0.355 nan 8.230 nan 0.000 0.466 29 R N 0.275 120.859 120.500 0.140 0.000 2.726 29 R HA 0.168 4.509 4.340 0.001 0.000 0.272 29 R C 0.196 176.599 176.300 0.172 0.000 1.097 29 R CA -0.406 55.767 56.100 0.122 0.000 1.198 29 R CB 0.595 30.957 30.300 0.103 0.000 1.114 29 R HN 0.784 nan 8.270 nan 0.000 0.550 30 S N 0.563 116.328 115.700 0.108 0.000 2.573 30 S HA 0.200 4.671 4.470 0.001 0.000 0.277 30 S C 0.199 174.898 174.600 0.164 0.000 1.346 30 S CA -0.336 57.931 58.200 0.111 0.000 1.034 30 S CB 0.350 63.562 63.200 0.018 0.000 0.879 30 S HN 0.382 nan 8.310 nan 0.000 0.528 31 I N 1.353 122.054 120.570 0.218 0.000 2.545 31 I HA 0.519 4.690 4.170 0.001 0.000 0.292 31 I C -0.221 175.844 176.117 -0.085 0.000 1.040 31 I CA -0.497 60.841 61.300 0.064 0.000 1.068 31 I CB 2.189 40.217 38.000 0.045 0.000 1.251 31 I HN 0.716 nan 8.210 nan 0.000 0.424 32 K N 7.028 127.279 120.400 -0.248 0.000 2.443 32 K HA 0.747 5.068 4.320 0.001 0.000 0.252 32 K C -1.790 174.506 176.600 -0.506 0.000 0.933 32 K CA -0.454 55.634 56.287 -0.332 0.000 0.792 32 K CB 1.773 34.151 32.500 -0.203 0.000 1.185 32 K HN 0.541 nan 8.250 nan 0.000 0.425 33 I N 3.718 123.966 120.570 -0.535 0.000 2.569 33 I HA 0.308 4.479 4.170 0.001 0.000 0.290 33 I C -0.975 174.952 176.117 -0.317 0.000 1.088 33 I CA -0.668 60.352 61.300 -0.467 0.000 1.047 33 I CB 2.231 39.944 38.000 -0.478 0.000 1.237 33 I HN 0.676 nan 8.210 nan 0.000 0.421 34 E N 6.066 126.193 120.200 -0.123 0.000 2.356 34 E HA 0.756 5.107 4.350 0.001 0.000 0.275 34 E C -1.852 174.775 176.600 0.045 0.000 0.904 34 E CA -0.973 55.441 56.400 0.023 0.000 0.757 34 E CB 2.816 32.635 29.700 0.198 0.000 1.232 34 E HN 0.213 nan 8.360 nan 0.000 0.442 35 L N 0.797 122.055 121.223 0.057 0.000 2.319 35 L HA 0.625 4.965 4.340 0.001 0.000 0.267 35 L C 0.893 177.785 176.870 0.038 0.000 1.011 35 L CA 0.478 55.342 54.840 0.040 0.000 0.818 35 L CB 1.769 43.844 42.059 0.028 0.000 1.316 35 L HN 0.951 nan 8.230 nan 0.000 0.432 36 G N 1.211 110.023 108.800 0.020 0.000 2.295 36 G HA2 -0.210 3.751 3.960 0.001 0.000 0.287 36 G HA3 -0.210 3.751 3.960 0.001 0.000 0.287 36 G C 0.530 175.441 174.900 0.018 0.000 1.055 36 G CA 0.480 45.586 45.100 0.010 0.000 0.922 36 G HN 0.561 nan 8.290 nan 0.000 0.503 37 V N -0.645 119.284 119.914 0.025 0.000 3.354 37 V HA 0.393 4.514 4.120 0.001 0.000 0.258 37 V C 1.237 177.349 176.094 0.030 0.000 1.159 37 V CA 1.086 63.406 62.300 0.034 0.000 1.125 37 V CB 0.024 31.877 31.823 0.050 0.000 0.774 37 V HN 0.411 nan 8.190 nan 0.000 0.464 38 L N 0.545 121.780 121.223 0.020 0.000 2.287 38 L HA 0.440 4.780 4.340 0.001 0.000 0.287 38 L C 0.986 177.866 176.870 0.016 0.000 1.022 38 L CA -0.589 54.267 54.840 0.025 0.000 0.814 38 L CB 1.490 43.565 42.059 0.027 0.000 1.217 38 L HN -0.081 nan 8.230 nan 0.000 0.420 39 K N 1.117 121.534 120.400 0.029 0.000 2.148 39 K HA -0.018 4.303 4.320 0.001 0.000 0.204 39 K C 1.265 177.888 176.600 0.037 0.000 1.050 39 K CA 1.211 57.514 56.287 0.027 0.000 0.942 39 K CB 0.033 32.550 32.500 0.028 0.000 0.724 39 K HN 0.455 nan 8.250 nan 0.000 0.446 40 N N -0.051 118.689 118.700 0.067 0.000 2.280 40 N HA 0.104 4.845 4.740 0.001 0.000 0.192 40 N C -0.222 175.388 175.510 0.167 0.000 1.109 40 N CA 0.134 53.252 53.050 0.113 0.000 0.855 40 N CB 0.655 39.223 38.487 0.135 0.000 0.974 40 N HN 0.050 nan 8.380 nan 0.000 0.482 41 A N 0.295 123.128 122.820 0.021 0.000 2.269 41 A HA 0.307 4.628 4.320 0.001 0.000 0.319 41 A C 0.714 178.186 177.584 -0.186 0.000 1.110 41 A CA -0.450 51.424 52.037 -0.273 0.000 0.847 41 A CB 1.040 19.746 19.000 -0.490 0.000 1.161 41 A HN -0.050 nan 8.150 nan 0.000 0.497 42 D N 0.068 120.314 120.400 -0.257 0.000 2.194 42 D HA 0.155 4.796 4.640 0.001 0.000 0.204 42 D C 0.784 177.004 176.300 -0.133 0.000 0.964 42 D CA 1.729 55.646 54.000 -0.139 0.000 0.846 42 D CB 0.329 41.059 40.800 -0.117 0.000 0.962 42 D HN 0.681 nan 8.370 nan 0.000 0.490 43 G N -0.511 108.178 108.800 -0.184 0.000 2.733 43 G HA2 0.497 4.457 3.960 0.001 0.000 0.297 43 G HA3 0.497 4.457 3.960 0.001 0.000 0.297 43 G C -1.222 173.598 174.900 -0.134 0.000 1.422 43 G CA -0.398 44.628 45.100 -0.123 0.000 0.942 43 G HN 0.054 nan 8.290 nan 0.000 0.510 44 S N -0.981 114.677 115.700 -0.070 0.000 2.570 44 S HA 0.940 5.411 4.470 0.001 0.000 0.270 44 S C -0.661 173.942 174.600 0.005 0.000 1.149 44 S CA -0.321 57.855 58.200 -0.041 0.000 0.837 44 S CB 1.911 65.090 63.200 -0.035 0.000 1.124 44 S HN 2.363 nan 8.310 nan 0.000 0.465 45 A N 1.216 124.056 122.820 0.032 0.000 2.547 45 A HA 0.766 5.086 4.320 0.001 0.000 0.297 45 A C -1.378 176.260 177.584 0.090 0.000 1.056 45 A CA -0.749 51.326 52.037 0.064 0.000 0.688 45 A CB 0.949 20.000 19.000 0.085 0.000 1.282 45 A HN 0.861 nan 8.150 nan 0.000 0.400 46 I N 1.486 122.109 120.570 0.088 0.000 2.377 46 I HA 0.494 4.665 4.170 0.001 0.000 0.293 46 I C -0.936 175.253 176.117 0.120 0.000 0.987 46 I CA -0.363 61.000 61.300 0.105 0.000 1.185 46 I CB 1.569 39.616 38.000 0.079 0.000 1.341 46 I HN 0.666 nan 8.210 nan 0.000 0.455 47 F N 5.103 125.065 119.950 0.020 0.000 2.520 47 F HA 0.479 5.006 4.527 0.001 0.000 0.322 47 F C -0.505 175.306 175.800 0.020 0.000 1.103 47 F CA -0.326 57.680 58.000 0.011 0.000 0.926 47 F CB 1.589 40.598 39.000 0.015 0.000 1.154 47 F HN 0.403 nan 8.300 nan 0.000 0.453 48 E N 6.810 127.070 120.200 0.099 0.000 2.241 48 E HA 0.349 4.700 4.350 0.001 0.000 0.263 48 E C -1.097 175.612 176.600 0.181 0.000 0.882 48 E CA -0.730 55.761 56.400 0.151 0.000 0.769 48 E CB 2.456 32.175 29.700 0.033 0.000 1.185 48 E HN 0.525 nan 8.360 nan 0.000 0.415 49 M N 2.574 122.325 119.600 0.253 0.000 2.078 49 M HA 0.302 4.783 4.480 0.001 0.000 0.320 49 M C 0.754 177.133 176.300 0.131 0.000 0.969 49 M CA -0.087 55.337 55.300 0.207 0.000 0.929 49 M CB 1.373 34.110 32.600 0.229 0.000 1.504 49 M HN 0.900 nan 8.290 nan 0.000 0.419 50 G N 3.860 112.723 108.800 0.105 0.000 2.660 50 G HA2 -0.340 3.620 3.960 0.001 0.000 0.321 50 G HA3 -0.340 3.620 3.960 0.001 0.000 0.321 50 G C 0.475 175.418 174.900 0.071 0.000 1.246 50 G CA 0.509 45.655 45.100 0.077 0.000 1.000 50 G HN 0.738 nan 8.290 nan 0.000 0.550 51 N N 1.515 120.256 118.700 0.067 0.000 2.268 51 N HA 0.162 4.903 4.740 0.001 0.000 0.204 51 N C 0.159 175.712 175.510 0.072 0.000 1.124 51 N CA 0.773 53.861 53.050 0.063 0.000 0.838 51 N CB 0.461 38.981 38.487 0.054 0.000 0.994 51 N HN 0.453 nan 8.380 nan 0.000 0.489 52 T N 1.246 115.851 114.554 0.085 0.000 2.728 52 T HA 0.283 4.634 4.350 0.001 0.000 0.296 52 T C 0.277 175.047 174.700 0.116 0.000 0.940 52 T CA -0.203 61.952 62.100 0.092 0.000 1.013 52 T CB 1.139 70.062 68.868 0.091 0.000 0.912 52 T HN -0.100 nan 8.240 nan 0.000 0.484 53 K N 2.082 122.543 120.400 0.102 0.000 2.244 53 K HA 0.754 5.075 4.320 0.001 0.000 0.260 53 K C -0.755 175.908 176.600 0.104 0.000 0.951 53 K CA -0.537 55.818 56.287 0.113 0.000 0.826 53 K CB 1.823 34.381 32.500 0.097 0.000 1.108 53 K HN 0.662 nan 8.250 nan 0.000 0.433 54 A N 3.351 126.249 122.820 0.130 0.000 2.414 54 A HA 0.678 4.999 4.320 0.001 0.000 0.306 54 A C -1.459 176.195 177.584 0.117 0.000 1.054 54 A CA -0.729 51.370 52.037 0.103 0.000 0.724 54 A CB 0.883 19.941 19.000 0.096 0.000 1.267 54 A HN 0.795 nan 8.150 nan 0.000 0.418 55 I N 1.312 121.938 120.570 0.094 0.000 2.474 55 I HA 0.760 4.930 4.170 0.001 0.000 0.294 55 I C -0.119 176.055 176.117 0.095 0.000 1.005 55 I CA -0.561 60.797 61.300 0.097 0.000 1.113 55 I CB 1.750 39.805 38.000 0.092 0.000 1.289 55 I HN 0.833 nan 8.210 nan 0.000 0.436 56 A N 6.064 128.936 122.820 0.087 0.000 2.356 56 A HA 0.913 5.234 4.320 0.001 0.000 0.310 56 A C -1.184 176.423 177.584 0.038 0.000 1.075 56 A CA -0.466 51.617 52.037 0.075 0.000 0.746 56 A CB 1.511 20.545 19.000 0.058 0.000 1.221 56 A HN 0.873 nan 8.150 nan 0.000 0.443 57 A N 1.613 124.458 122.820 0.042 0.000 2.355 57 A HA 0.722 5.043 4.320 0.001 0.000 0.317 57 A C -0.948 176.508 177.584 -0.213 0.000 1.094 57 A CA -0.482 51.502 52.037 -0.087 0.000 0.764 57 A CB 1.332 20.350 19.000 0.031 0.000 1.230 57 A HN 1.166 nan 8.150 nan 0.000 0.448 58 V N 2.660 122.346 119.914 -0.380 0.000 2.448 58 V HA 0.354 4.474 4.120 0.001 0.000 0.295 58 V C -1.379 174.372 176.094 -0.572 0.000 1.025 58 V CA -0.300 61.784 62.300 -0.359 0.000 0.859 58 V CB 1.073 32.767 31.823 -0.216 0.000 0.988 58 V HN 0.761 nan 8.190 nan 0.000 0.431 59 Y N 3.136 123.360 120.300 -0.126 0.000 2.417 59 Y HA 0.602 5.153 4.550 0.001 0.000 0.336 59 Y C 1.111 176.944 175.900 -0.113 0.000 0.961 59 Y CA -0.341 57.713 58.100 -0.077 0.000 1.215 59 Y CB 1.312 39.763 38.460 -0.016 0.000 1.120 59 Y HN 0.763 nan 8.280 nan 0.000 0.499 60 G N 3.694 112.474 108.800 -0.032 0.000 2.661 60 G HA2 0.170 4.130 3.960 0.001 0.000 0.272 60 G HA3 0.170 4.130 3.960 0.001 0.000 0.272 60 G C -2.627 172.184 174.900 -0.148 0.000 1.296 60 G CA -1.250 43.776 45.100 -0.122 0.000 0.998 60 G HN 0.345 nan 8.290 nan 0.000 0.553 61 P HA 0.185 nan 4.420 nan 0.000 0.262 61 P C -0.552 176.663 177.300 -0.142 0.000 1.199 61 P CA 0.579 63.490 63.100 -0.315 0.000 0.763 61 P CB 0.335 31.606 31.700 -0.715 0.000 0.790 62 K N 1.225 121.581 120.400 -0.074 0.000 2.542 62 K HA 0.402 4.723 4.320 0.001 0.000 0.259 62 K C -0.819 175.777 176.600 -0.008 0.000 0.932 62 K CA -0.996 55.276 56.287 -0.025 0.000 0.820 62 K CB 1.743 34.236 32.500 -0.011 0.000 1.345 62 K HN 0.184 nan 8.250 nan 0.000 0.432 63 E N 1.994 122.197 120.200 0.004 0.000 2.534 63 E HA -0.096 4.255 4.350 0.001 0.000 0.264 63 E C -0.581 176.017 176.600 -0.003 0.000 0.981 63 E CA 0.518 56.923 56.400 0.007 0.000 0.948 63 E CB 0.570 30.276 29.700 0.010 0.000 0.934 63 E HN 0.384 nan 8.360 nan 0.000 0.459 64 M N 2.388 121.983 119.600 -0.009 0.000 2.233 64 M HA 0.123 4.604 4.480 0.001 0.000 0.355 64 M C 1.560 177.839 176.300 -0.034 0.000 1.191 64 M CA 0.041 55.328 55.300 -0.023 0.000 1.101 64 M CB 0.891 33.472 32.600 -0.032 0.000 1.592 64 M HN 0.901 nan 8.290 nan 0.000 0.461 65 H N 3.252 122.301 119.070 -0.035 0.000 2.287 65 H HA -0.040 4.516 4.556 0.001 0.000 0.292 65 H C -1.574 173.723 175.328 -0.052 0.000 1.068 65 H CA 1.747 57.775 56.048 -0.034 0.000 1.192 65 H CB -2.849 26.897 29.762 -0.028 0.000 1.360 65 H HN 0.608 nan 8.280 nan 0.000 0.516 66 P HA 0.359 nan 4.420 nan 0.000 0.297 66 P C 0.366 177.504 177.300 -0.270 0.000 1.342 66 P CA -0.335 62.656 63.100 -0.181 0.000 0.801 66 P CB 1.452 32.987 31.700 -0.275 0.000 0.920 67 R N 2.445 122.867 120.500 -0.131 0.000 2.092 67 R HA -0.150 4.190 4.340 0.001 0.000 0.231 67 R C 2.078 178.331 176.300 -0.078 0.000 1.119 67 R CA 1.207 57.264 56.100 -0.072 0.000 0.970 67 R CB -0.307 29.995 30.300 0.005 0.000 0.864 67 R HN 0.653 nan 8.270 nan 0.000 0.440 68 H N -0.462 118.614 119.070 0.011 0.000 2.489 68 H HA -0.125 4.432 4.556 0.001 0.000 0.295 68 H C 1.609 176.944 175.328 0.012 0.000 1.082 68 H CA 0.966 57.020 56.048 0.010 0.000 1.295 68 H CB -0.300 29.467 29.762 0.008 0.000 1.380 68 H HN 0.292 nan 8.280 nan 0.000 0.548 69 L N 1.964 123.004 121.223 -0.305 0.000 2.558 69 L HA 0.031 4.372 4.340 0.001 0.000 0.225 69 L C 1.113 177.942 176.870 -0.067 0.000 1.128 69 L CA 0.047 54.797 54.840 -0.150 0.000 0.868 69 L CB 0.074 42.002 42.059 -0.218 0.000 1.006 69 L HN 0.243 nan 8.230 nan 0.000 0.454 70 S N -0.162 115.503 115.700 -0.058 0.000 2.645 70 S HA 0.545 5.016 4.470 0.001 0.000 0.266 70 S C -0.385 174.218 174.600 0.005 0.000 1.258 70 S CA -0.664 57.525 58.200 -0.020 0.000 0.990 70 S CB 1.337 64.528 63.200 -0.015 0.000 0.967 70 S HN 0.076 nan 8.310 nan 0.000 0.556 71 L N 1.479 122.710 121.223 0.014 0.000 2.329 71 L HA 0.442 4.783 4.340 0.001 0.000 0.279 71 L C -1.501 175.383 176.870 0.022 0.000 1.014 71 L CA -2.409 52.443 54.840 0.020 0.000 0.814 71 L CB 2.389 44.461 42.059 0.021 0.000 1.257 71 L HN 0.538 nan 8.230 nan 0.000 0.424 72 P HA -0.125 nan 4.420 nan 0.000 0.223 72 P C 0.225 177.534 177.300 0.015 0.000 1.151 72 P CA 1.167 64.278 63.100 0.018 0.000 0.787 72 P CB 0.288 31.997 31.700 0.015 0.000 0.788 73 D N -2.064 118.344 120.400 0.014 0.000 2.498 73 D HA 0.085 4.725 4.640 0.001 0.000 0.223 73 D C 0.703 177.009 176.300 0.010 0.000 1.125 73 D CA 0.021 54.025 54.000 0.007 0.000 0.835 73 D CB 0.516 41.317 40.800 0.003 0.000 1.086 73 D HN 0.116 nan 8.370 nan 0.000 0.510 74 R N -0.140 120.375 120.500 0.026 0.000 2.855 74 R HA 0.728 5.069 4.340 0.001 0.000 0.266 74 R C -0.982 175.359 176.300 0.068 0.000 1.034 74 R CA -0.884 55.241 56.100 0.042 0.000 0.944 74 R CB 1.979 32.299 30.300 0.034 0.000 1.219 74 R HN 0.024 nan 8.270 nan 0.000 0.474 75 A N 1.024 123.906 122.820 0.104 0.000 2.316 75 A HA 0.486 4.807 4.320 0.001 0.000 0.284 75 A C -0.275 177.341 177.584 0.054 0.000 1.115 75 A CA -0.491 51.606 52.037 0.099 0.000 0.812 75 A CB 0.837 19.927 19.000 0.151 0.000 1.064 75 A HN 0.340 nan 8.150 nan 0.000 0.489 76 V N 3.277 123.209 119.914 0.029 0.000 2.461 76 V HA 0.182 4.302 4.120 0.001 0.000 0.275 76 V C 0.195 176.289 176.094 0.000 0.000 1.047 76 V CA -0.107 62.201 62.300 0.013 0.000 0.955 76 V CB 0.928 32.753 31.823 0.004 0.000 0.988 76 V HN 0.698 nan 8.190 nan 0.000 0.471 77 L N 6.390 127.613 121.223 -0.000 0.000 2.290 77 L HA 0.496 4.836 4.340 0.001 0.000 0.284 77 L C 0.282 177.140 176.870 -0.020 0.000 1.078 77 L CA -0.261 54.568 54.840 -0.018 0.000 0.815 77 L CB 0.885 42.938 42.059 -0.009 0.000 1.162 77 L HN 0.582 nan 8.230 nan 0.000 0.435 78 R N 2.933 123.406 120.500 -0.046 0.000 2.337 78 R HA 0.561 4.902 4.340 0.001 0.000 0.319 78 R C -1.210 175.055 176.300 -0.060 0.000 0.954 78 R CA -0.454 55.629 56.100 -0.028 0.000 0.840 78 R CB 1.960 32.252 30.300 -0.014 0.000 1.164 78 R HN 0.298 nan 8.270 nan 0.000 0.472 79 V N 3.392 123.312 119.914 0.010 0.000 2.555 79 V HA 0.497 4.618 4.120 0.001 0.000 0.302 79 V C -0.207 175.969 176.094 0.136 0.000 1.038 79 V CA -0.839 61.482 62.300 0.035 0.000 0.887 79 V CB 1.940 33.783 31.823 0.035 0.000 0.991 79 V HN 0.624 nan 8.190 nan 0.000 0.434 80 R N 3.205 123.838 120.500 0.220 0.000 2.435 80 R HA 0.389 4.729 4.340 0.001 0.000 0.308 80 R C -1.860 174.602 176.300 0.271 0.000 0.975 80 R CA -0.612 55.653 56.100 0.274 0.000 0.867 80 R CB 1.290 31.815 30.300 0.376 0.000 1.171 80 R HN 0.759 nan 8.270 nan 0.000 0.470 81 Y N 4.858 125.233 120.300 0.125 0.000 2.350 81 Y HA 0.295 4.846 4.550 0.001 0.000 0.340 81 Y C -1.082 174.911 175.900 0.156 0.000 1.006 81 Y CA -0.090 58.075 58.100 0.107 0.000 1.166 81 Y CB 0.484 38.977 38.460 0.054 0.000 1.168 81 Y HN 0.538 nan 8.280 nan 0.000 0.502 82 H N 7.479 126.264 119.070 -0.475 0.000 2.894 82 H HA 0.426 4.983 4.556 0.001 0.000 0.367 82 H C -1.467 173.573 175.328 -0.480 0.000 1.144 82 H CA -0.947 54.874 56.048 -0.377 0.000 1.180 82 H CB 1.567 31.226 29.762 -0.173 0.000 1.758 82 H HN 0.753 nan 8.280 nan 0.000 0.541 83 M N 3.716 122.744 119.600 -0.953 0.000 2.205 83 M HA 0.157 4.638 4.480 0.001 0.000 0.344 83 M C 0.486 176.332 176.300 -0.758 0.000 1.085 83 M CA -0.954 53.938 55.300 -0.680 0.000 1.001 83 M CB 1.593 33.926 32.600 -0.444 0.000 1.626 83 M HN 0.643 nan 8.290 nan 0.000 0.442 84 T N -0.011 114.236 114.554 -0.512 0.000 2.932 84 T HA 0.157 4.508 4.350 0.001 0.000 0.312 84 T C -2.059 172.270 174.700 -0.619 0.000 1.071 84 T CA -1.161 60.579 62.100 -0.600 0.000 1.128 84 T CB 0.291 68.637 68.868 -0.869 0.000 0.984 84 T HN 0.405 nan 8.240 nan 0.000 0.549 85 P HA -0.007 nan 4.420 nan 0.000 0.221 85 P C 0.583 177.759 177.300 -0.206 0.000 1.145 85 P CA 0.783 63.699 63.100 -0.307 0.000 0.795 85 P CB -0.202 31.403 31.700 -0.159 0.000 0.775 86 F N -2.488 117.449 119.950 -0.022 0.000 2.684 86 F HA 0.404 4.931 4.527 0.001 0.000 0.298 86 F C 1.343 177.133 175.800 -0.016 0.000 1.120 86 F CA -0.533 57.458 58.000 -0.014 0.000 1.332 86 F CB -1.414 37.583 39.000 -0.004 0.000 0.986 86 F HN -0.176 nan 8.300 nan 0.000 0.524 87 S N -1.175 114.510 115.700 -0.025 0.000 2.501 87 S HA 0.088 4.559 4.470 0.001 0.000 0.220 87 S C 0.913 175.530 174.600 0.029 0.000 0.997 87 S CA 0.611 58.820 58.200 0.016 0.000 0.919 87 S CB -0.846 62.296 63.200 -0.097 0.000 0.778 87 S HN 0.467 nan 8.310 nan 0.000 0.523 88 T N -1.185 113.378 114.554 0.015 0.000 2.841 88 T HA 0.456 4.806 4.350 0.001 0.000 0.276 88 T C 0.084 174.806 174.700 0.036 0.000 1.003 88 T CA -0.631 61.479 62.100 0.018 0.000 0.995 88 T CB 0.835 69.698 68.868 -0.008 0.000 1.260 88 T HN -0.120 nan 8.240 nan 0.000 0.581 89 D N 0.984 121.401 120.400 0.029 0.000 2.091 89 D HA 0.099 4.740 4.640 0.001 0.000 0.199 89 D C 1.104 177.423 176.300 0.030 0.000 0.980 89 D CA 1.551 55.572 54.000 0.034 0.000 0.831 89 D CB -0.344 40.475 40.800 0.031 0.000 0.987 89 D HN 0.880 nan 8.370 nan 0.000 0.460 90 E N 1.608 121.819 120.200 0.019 0.000 2.331 90 E HA 0.182 4.532 4.350 0.001 0.000 0.272 90 E C 0.175 176.781 176.600 0.011 0.000 1.036 90 E CA -0.574 55.835 56.400 0.015 0.000 0.864 90 E CB 0.418 30.122 29.700 0.007 0.000 1.035 90 E HN 0.063 nan 8.360 nan 0.000 0.408 91 R N 0.876 121.385 120.500 0.016 0.000 2.458 91 R HA 0.358 4.699 4.340 0.001 0.000 0.303 91 R C 0.317 176.607 176.300 -0.017 0.000 1.013 91 R CA 0.569 56.675 56.100 0.010 0.000 1.026 91 R CB -0.282 30.033 30.300 0.025 0.000 0.948 91 R HN 0.609 nan 8.270 nan 0.000 0.417 92 K N 4.104 124.475 120.400 -0.048 0.000 2.298 92 K HA 0.028 4.349 4.320 0.001 0.000 0.280 92 K C 0.056 176.616 176.600 -0.066 0.000 1.032 92 K CA -0.472 55.773 56.287 -0.069 0.000 0.958 92 K CB 0.390 32.821 32.500 -0.116 0.000 0.978 92 K HN 0.767 nan 8.250 nan 0.000 0.472 93 N N 3.680 122.355 118.700 -0.043 0.000 2.468 93 N HA 0.041 4.782 4.740 0.001 0.000 0.265 93 N C -1.397 174.101 175.510 -0.020 0.000 1.199 93 N CA -1.823 51.212 53.050 -0.024 0.000 0.928 93 N CB 1.468 39.949 38.487 -0.009 0.000 1.059 93 N HN 0.425 nan 8.380 nan 0.000 0.467 94 P HA -0.081 nan 4.420 nan 0.000 0.219 94 P C -0.033 177.364 177.300 0.162 0.000 1.146 94 P CA 0.599 63.757 63.100 0.097 0.000 0.808 94 P CB 0.012 31.750 31.700 0.064 0.000 0.779 95 A N 1.754 124.614 122.820 0.067 0.000 2.546 95 A HA 0.241 4.561 4.320 0.001 0.000 0.243 95 A C -2.054 175.573 177.584 0.072 0.000 1.063 95 A CA -0.786 51.282 52.037 0.052 0.000 0.757 95 A CB -1.198 17.816 19.000 0.023 0.000 0.991 95 A HN 0.108 nan 8.150 nan 0.000 0.503 96 P HA 0.124 nan 4.420 nan 0.000 0.267 96 P C 0.064 177.399 177.300 0.060 0.000 1.209 96 P CA 0.190 63.349 63.100 0.097 0.000 0.763 96 P CB 0.661 32.413 31.700 0.087 0.000 0.816 97 S N 3.269 119.002 115.700 0.054 0.000 2.632 97 S HA 0.284 4.755 4.470 0.001 0.000 0.267 97 S C 1.310 175.933 174.600 0.039 0.000 1.276 97 S CA -0.680 57.541 58.200 0.035 0.000 0.998 97 S CB 1.113 64.326 63.200 0.022 0.000 0.953 97 S HN 0.306 nan 8.310 nan 0.000 0.547 98 R N 0.603 121.117 120.500 0.023 0.000 2.103 98 R HA -0.140 4.200 4.340 0.001 0.000 0.242 98 R C 2.547 178.858 176.300 0.019 0.000 1.142 98 R CA 1.725 57.836 56.100 0.018 0.000 0.960 98 R CB -0.467 29.837 30.300 0.007 0.000 0.858 98 R HN 0.688 nan 8.270 nan 0.000 0.439 99 R N 1.324 121.835 120.500 0.018 0.000 2.096 99 R HA -0.196 4.145 4.340 0.001 0.000 0.240 99 R C 1.977 178.303 176.300 0.044 0.000 1.139 99 R CA 1.925 58.033 56.100 0.015 0.000 0.952 99 R CB -0.076 30.234 30.300 0.018 0.000 0.854 99 R HN 0.345 nan 8.270 nan 0.000 0.436 100 E N -0.155 120.110 120.200 0.109 0.000 2.153 100 E HA -0.190 4.161 4.350 0.001 0.000 0.194 100 E C 1.999 178.698 176.600 0.164 0.000 0.988 100 E CA 1.304 57.840 56.400 0.226 0.000 0.811 100 E CB -0.057 29.766 29.700 0.205 0.000 0.746 100 E HN 0.420 nan 8.360 nan 0.000 0.466 101 I N 0.934 121.559 120.570 0.091 0.000 2.286 101 I HA -0.223 3.948 4.170 0.001 0.000 0.245 101 I C 2.633 178.770 176.117 0.034 0.000 1.104 101 I CA 0.968 62.308 61.300 0.066 0.000 1.397 101 I CB -0.121 37.907 38.000 0.047 0.000 1.072 101 I HN 0.108 nan 8.210 nan 0.000 0.417 102 E N 1.453 121.657 120.200 0.007 0.000 2.031 102 E HA -0.211 4.139 4.350 0.001 0.000 0.193 102 E C 2.376 178.941 176.600 -0.058 0.000 0.994 102 E CA 1.276 57.662 56.400 -0.023 0.000 0.800 102 E CB -0.045 29.635 29.700 -0.033 0.000 0.752 102 E HN 0.434 nan 8.360 nan 0.000 0.447 103 L N 0.694 121.849 121.223 -0.114 0.000 2.079 103 L HA -0.168 4.173 4.340 0.001 0.000 0.210 103 L C 2.735 179.501 176.870 -0.173 0.000 1.081 103 L CA 0.938 55.622 54.840 -0.260 0.000 0.752 103 L CB -0.409 41.274 42.059 -0.626 0.000 0.896 103 L HN 0.131 nan 8.230 nan 0.000 0.433 104 S N -0.340 115.347 115.700 -0.021 0.000 2.359 104 S HA -0.236 4.234 4.470 0.001 0.000 0.224 104 S C 2.025 176.640 174.600 0.024 0.000 1.035 104 S CA 1.496 59.737 58.200 0.068 0.000 1.018 104 S CB -0.153 63.121 63.200 0.123 0.000 0.876 104 S HN 0.329 nan 8.310 nan 0.000 0.448 105 K N 0.956 121.360 120.400 0.006 0.000 2.001 105 K HA -0.067 4.254 4.320 0.001 0.000 0.208 105 K C 2.046 178.636 176.600 -0.016 0.000 1.048 105 K CA 1.370 57.657 56.287 0.000 0.000 0.932 105 K CB -0.392 32.107 32.500 -0.001 0.000 0.715 105 K HN 0.206 nan 8.250 nan 0.000 0.437 106 V N 2.051 121.942 119.914 -0.039 0.000 2.324 106 V HA -0.287 3.834 4.120 0.001 0.000 0.250 106 V C 2.365 178.432 176.094 -0.045 0.000 1.060 106 V CA 1.866 64.138 62.300 -0.047 0.000 1.042 106 V CB -0.378 31.399 31.823 -0.077 0.000 0.650 106 V HN 0.324 nan 8.190 nan 0.000 0.450 107 I N -0.665 119.870 120.570 -0.058 0.000 2.315 107 I HA -0.216 3.955 4.170 0.001 0.000 0.248 107 I C 2.746 178.857 176.117 -0.010 0.000 1.117 107 I CA 1.519 62.796 61.300 -0.038 0.000 1.404 107 I CB -0.457 37.526 38.000 -0.028 0.000 1.071 107 I HN 0.215 nan 8.210 nan 0.000 0.419 108 R N 1.253 121.753 120.500 -0.000 0.000 2.073 108 R HA -0.183 4.158 4.340 0.001 0.000 0.234 108 R C 2.138 178.440 176.300 0.003 0.000 1.134 108 R CA 1.656 57.759 56.100 0.005 0.000 0.952 108 R CB -0.095 30.212 30.300 0.012 0.000 0.850 108 R HN 0.400 nan 8.270 nan 0.000 0.433 109 E N -0.090 120.110 120.200 0.001 0.000 2.077 109 E HA -0.194 4.157 4.350 0.001 0.000 0.193 109 E C 1.961 178.563 176.600 0.004 0.000 0.989 109 E CA 1.114 57.516 56.400 0.003 0.000 0.800 109 E CB -0.124 29.577 29.700 0.002 0.000 0.746 109 E HN 0.442 nan 8.360 nan 0.000 0.452 110 A N 1.371 124.191 122.820 -0.000 0.000 1.883 110 A HA -0.184 4.137 4.320 0.001 0.000 0.217 110 A C 2.219 179.805 177.584 0.004 0.000 1.186 110 A CA 1.239 53.276 52.037 0.001 0.000 0.624 110 A CB -0.668 18.326 19.000 -0.010 0.000 0.822 110 A HN 0.133 nan 8.150 nan 0.000 0.444 111 L N -1.086 120.138 121.223 0.002 0.000 2.109 111 L HA -0.139 4.201 4.340 0.001 0.000 0.207 111 L C 2.507 179.384 176.870 0.012 0.000 1.086 111 L CA 1.287 56.130 54.840 0.005 0.000 0.760 111 L CB -0.513 41.546 42.059 -0.000 0.000 0.910 111 L HN 0.445 nan 8.230 nan 0.000 0.437 112 E N -0.012 120.195 120.200 0.011 0.000 2.204 112 E HA -0.199 4.152 4.350 0.001 0.000 0.195 112 E C 2.170 178.780 176.600 0.018 0.000 0.990 112 E CA 1.448 57.858 56.400 0.016 0.000 0.821 112 E CB 0.018 29.726 29.700 0.014 0.000 0.750 112 E HN 0.515 nan 8.360 nan 0.000 0.477 113 S N -0.574 115.135 115.700 0.015 0.000 2.561 113 S HA 0.111 4.582 4.470 0.001 0.000 0.225 113 S C 1.625 176.235 174.600 0.017 0.000 0.977 113 S CA 0.534 58.743 58.200 0.015 0.000 0.926 113 S CB 0.596 63.805 63.200 0.014 0.000 0.769 113 S HN 0.250 nan 8.310 nan 0.000 0.533 114 A N 0.854 123.687 122.820 0.021 0.000 2.026 114 A HA 0.566 4.887 4.320 0.001 0.000 0.201 114 A C 0.687 178.292 177.584 0.035 0.000 1.318 114 A CA 0.071 52.123 52.037 0.026 0.000 0.857 114 A CB 0.045 19.060 19.000 0.025 0.000 0.939 114 A HN 0.343 nan 8.150 nan 0.000 0.476 115 V N 2.010 121.947 119.914 0.038 0.000 2.555 115 V HA 0.161 4.282 4.120 0.001 0.000 0.286 115 V C 0.194 176.328 176.094 0.067 0.000 1.044 115 V CA -0.078 62.257 62.300 0.058 0.000 1.026 115 V CB 1.085 32.941 31.823 0.054 0.000 0.981 115 V HN 0.420 nan 8.190 nan 0.000 0.480 116 L N 5.991 127.266 121.223 0.086 0.000 2.391 116 L HA 0.075 4.415 4.340 0.001 0.000 0.249 116 L C 1.438 178.360 176.870 0.085 0.000 1.308 116 L CA -0.199 54.676 54.840 0.059 0.000 1.209 116 L CB 0.103 42.178 42.059 0.027 0.000 1.401 116 L HN 0.793 nan 8.230 nan 0.000 0.416 117 V N -1.857 118.113 119.914 0.093 0.000 2.594 117 V HA -0.196 3.925 4.120 0.001 0.000 0.253 117 V C 1.905 178.044 176.094 0.075 0.000 1.069 117 V CA 1.189 63.572 62.300 0.137 0.000 1.082 117 V CB -0.473 31.405 31.823 0.091 0.000 0.680 117 V HN 0.553 nan 8.190 nan 0.000 0.469 118 E N 0.883 121.081 120.200 -0.004 0.000 2.209 118 E HA -0.120 4.230 4.350 0.001 0.000 0.196 118 E C 1.806 178.322 176.600 -0.140 0.000 0.993 118 E CA 1.083 57.454 56.400 -0.048 0.000 0.819 118 E CB -0.502 29.167 29.700 -0.050 0.000 0.745 118 E HN 0.510 nan 8.360 nan 0.000 0.477 119 L N -0.831 120.211 121.223 -0.301 0.000 2.362 119 L HA -0.042 4.299 4.340 0.001 0.000 0.219 119 L C 0.145 176.500 176.870 -0.859 0.000 1.134 119 L CA 1.195 55.627 54.840 -0.681 0.000 0.807 119 L CB -0.020 41.405 42.059 -1.057 0.000 0.927 119 L HN 0.065 nan 8.230 nan 0.000 0.447 120 F N -0.783 119.167 119.950 -0.001 0.000 2.622 120 F HA 0.382 4.910 4.527 0.001 0.000 0.338 120 F C -2.239 173.560 175.800 -0.001 0.000 1.334 120 F CA -2.397 55.603 58.000 -0.001 0.000 1.179 120 F CB 0.096 39.095 39.000 -0.002 0.000 1.471 120 F HN -0.176 nan 8.300 nan 0.000 0.576 121 P HA 0.176 nan 4.420 nan 0.000 0.271 121 P C 0.302 177.646 177.300 0.074 0.000 1.218 121 P CA -0.026 63.114 63.100 0.066 0.000 0.780 121 P CB 0.639 32.356 31.700 0.028 0.000 0.901 122 R N -2.172 118.360 120.500 0.053 0.000 3.989 122 R HA -0.109 4.232 4.340 0.001 0.000 0.377 122 R C 0.312 176.635 176.300 0.038 0.000 1.158 122 R CA 1.425 57.548 56.100 0.038 0.000 1.035 122 R CB -3.192 27.127 30.300 0.033 0.000 1.557 122 R HN 0.744 nan 8.270 nan 0.000 0.551 123 T N -3.027 111.561 114.554 0.056 0.000 2.950 123 T HA 0.860 5.211 4.350 0.001 0.000 0.288 123 T C -0.048 174.662 174.700 0.016 0.000 1.035 123 T CA -0.212 61.910 62.100 0.038 0.000 1.028 123 T CB 2.854 71.754 68.868 0.054 0.000 1.109 123 T HN 0.333 nan 8.240 nan 0.000 0.514 124 A N 1.632 124.446 122.820 -0.011 0.000 2.342 124 A HA 0.768 5.089 4.320 0.001 0.000 0.323 124 A C -0.479 177.072 177.584 -0.055 0.000 1.125 124 A CA -1.033 50.990 52.037 -0.024 0.000 0.785 124 A CB 0.488 19.476 19.000 -0.020 0.000 1.221 124 A HN 0.886 nan 8.150 nan 0.000 0.463 125 I N 2.455 122.984 120.570 -0.069 0.000 2.355 125 I HA 0.246 4.417 4.170 0.001 0.000 0.288 125 I C -0.981 175.060 176.117 -0.127 0.000 0.999 125 I CA -0.569 60.668 61.300 -0.105 0.000 1.163 125 I CB 1.666 39.596 38.000 -0.117 0.000 1.316 125 I HN 0.510 nan 8.210 nan 0.000 0.454 126 D N 6.506 126.809 120.400 -0.162 0.000 2.232 126 D HA 0.380 5.021 4.640 0.001 0.000 0.242 126 D C -0.521 175.489 176.300 -0.483 0.000 1.093 126 D CA -0.093 53.688 54.000 -0.365 0.000 0.845 126 D CB 2.366 42.930 40.800 -0.393 0.000 1.124 126 D HN 0.040 nan 8.370 nan 0.000 0.467 127 V N 3.515 123.089 119.914 -0.567 0.000 2.409 127 V HA 0.390 4.511 4.120 0.001 0.000 0.290 127 V C -0.577 175.288 176.094 -0.381 0.000 1.017 127 V CA -0.780 61.292 62.300 -0.380 0.000 0.841 127 V CB 0.495 32.222 31.823 -0.159 0.000 1.003 127 V HN 0.345 nan 8.190 nan 0.000 0.426 128 F N 1.923 121.934 119.950 0.101 0.000 2.444 128 F HA 0.618 5.146 4.527 0.001 0.000 0.342 128 F C 0.682 176.525 175.800 0.072 0.000 1.121 128 F CA -0.570 57.486 58.000 0.094 0.000 0.997 128 F CB 2.172 41.246 39.000 0.125 0.000 1.130 128 F HN 0.293 nan 8.300 nan 0.000 0.454 129 T N 3.064 117.770 114.554 0.252 0.000 2.829 129 T HA 0.381 4.732 4.350 0.001 0.000 0.280 129 T C -0.792 173.953 174.700 0.076 0.000 0.999 129 T CA -0.699 61.486 62.100 0.143 0.000 0.983 129 T CB 1.169 70.122 68.868 0.142 0.000 0.968 129 T HN 0.382 nan 8.240 nan 0.000 0.446 130 E N 2.726 122.950 120.200 0.041 0.000 2.244 130 E HA 0.341 4.692 4.350 0.001 0.000 0.260 130 E C -0.929 175.640 176.600 -0.051 0.000 0.884 130 E CA -0.684 55.709 56.400 -0.012 0.000 0.777 130 E CB 2.046 31.773 29.700 0.046 0.000 1.197 130 E HN 0.413 nan 8.360 nan 0.000 0.416 131 I N 3.640 124.115 120.570 -0.159 0.000 2.396 131 I HA 0.022 4.193 4.170 0.001 0.000 0.289 131 I C 1.451 177.521 176.117 -0.079 0.000 1.056 131 I CA 0.346 61.580 61.300 -0.109 0.000 1.365 131 I CB 0.518 38.421 38.000 -0.161 0.000 1.407 131 I HN 0.511 nan 8.210 nan 0.000 0.509 132 L N 5.000 126.231 121.223 0.015 0.000 2.298 132 L HA 0.217 4.558 4.340 0.001 0.000 0.209 132 L C 0.339 177.277 176.870 0.112 0.000 1.084 132 L CA 0.372 55.267 54.840 0.091 0.000 0.816 132 L CB -0.225 41.918 42.059 0.141 0.000 0.967 132 L HN 0.559 nan 8.230 nan 0.000 0.460 133 Q N -0.077 119.767 119.800 0.073 0.000 2.271 133 Q HA 0.594 4.935 4.340 0.001 0.000 0.268 133 Q C -1.139 174.889 176.000 0.047 0.000 1.021 133 Q CA -0.336 55.509 55.803 0.070 0.000 0.802 133 Q CB 2.813 31.599 28.738 0.081 0.000 1.282 133 Q HN 0.166 nan 8.270 nan 0.000 0.431 134 A N 1.800 124.639 122.820 0.031 0.000 2.274 134 A HA 0.486 4.807 4.320 0.001 0.000 0.309 134 A C -0.501 177.106 177.584 0.038 0.000 1.226 134 A CA -0.191 51.864 52.037 0.030 0.000 0.853 134 A CB 0.478 19.485 19.000 0.011 0.000 1.146 134 A HN 0.685 nan 8.150 nan 0.000 0.518 135 D N 1.292 121.719 120.400 0.045 0.000 2.952 135 D HA 0.475 5.116 4.640 0.001 0.000 0.373 135 D C 0.037 176.362 176.300 0.041 0.000 1.360 135 D CA 0.968 54.994 54.000 0.044 0.000 0.788 135 D CB 0.075 40.907 40.800 0.052 0.000 1.192 135 D HN 1.407 nan 8.370 nan 0.000 0.462 136 A N -0.851 121.989 122.820 0.033 0.000 2.435 136 A HA 0.334 4.655 4.320 0.001 0.000 0.686 136 A C 1.356 178.956 177.584 0.027 0.000 0.138 136 A CA 0.647 52.699 52.037 0.024 0.000 0.024 136 A CB -1.303 17.709 19.000 0.019 0.000 3.974 136 A HN 1.391 nan 8.150 nan 0.000 0.548 137 G N 0.177 108.983 108.800 0.010 0.000 2.148 137 G HA2 -0.061 3.899 3.960 0.001 0.000 0.254 137 G HA3 -0.061 3.899 3.960 0.001 0.000 0.254 137 G C 1.676 176.583 174.900 0.011 0.000 0.981 137 G CA 1.726 46.825 45.100 -0.002 0.000 0.670 137 G HN 2.578 nan 8.290 nan 0.000 0.528 138 S N 0.690 116.419 115.700 0.049 0.000 2.383 138 S HA -0.220 4.251 4.470 0.001 0.000 0.229 138 S C 2.278 176.966 174.600 0.148 0.000 1.030 138 S CA 1.675 59.940 58.200 0.110 0.000 1.002 138 S CB -0.436 62.858 63.200 0.157 0.000 0.829 138 S HN 1.065 nan 8.310 nan 0.000 0.467 139 R N 1.653 122.176 120.500 0.038 0.000 2.105 139 R HA -0.015 4.326 4.340 0.001 0.000 0.239 139 R C 2.145 178.396 176.300 -0.081 0.000 1.135 139 R CA 1.619 57.644 56.100 -0.125 0.000 0.967 139 R CB -0.822 29.309 30.300 -0.281 0.000 0.861 139 R HN 0.445 nan 8.270 nan 0.000 0.442 140 L N 0.918 122.092 121.223 -0.081 0.000 2.095 140 L HA -0.062 4.279 4.340 0.001 0.000 0.204 140 L C 2.601 179.362 176.870 -0.181 0.000 1.080 140 L CA 0.602 55.371 54.840 -0.120 0.000 0.759 140 L CB -0.283 41.707 42.059 -0.116 0.000 0.914 140 L HN -0.006 nan 8.230 nan 0.000 0.439 141 V N -0.795 119.026 119.914 -0.155 0.000 2.343 141 V HA -0.307 3.814 4.120 0.001 0.000 0.247 141 V C 2.738 178.733 176.094 -0.165 0.000 1.051 141 V CA 2.005 64.154 62.300 -0.252 0.000 1.036 141 V CB -0.500 31.301 31.823 -0.036 0.000 0.654 141 V HN 0.507 nan 8.190 nan 0.000 0.451 142 S N 0.063 115.763 115.700 -0.000 0.000 2.353 142 S HA -0.224 4.247 4.470 0.001 0.000 0.222 142 S C 1.995 176.602 174.600 0.012 0.000 1.035 142 S CA 2.138 60.385 58.200 0.080 0.000 1.025 142 S CB -0.394 62.981 63.200 0.292 0.000 0.902 142 S HN 0.430 nan 8.310 nan 0.000 0.440 143 L N 1.366 122.568 121.223 -0.036 0.000 2.046 143 L HA 0.055 4.396 4.340 0.001 0.000 0.208 143 L C 2.406 179.222 176.870 -0.090 0.000 1.077 143 L CA 2.028 56.836 54.840 -0.053 0.000 0.747 143 L CB -0.699 41.318 42.059 -0.070 0.000 0.896 143 L HN 0.416 nan 8.230 nan 0.000 0.432 144 M N -1.086 118.391 119.600 -0.204 0.000 2.132 144 M HA -0.155 4.326 4.480 0.001 0.000 0.263 144 M C 2.300 178.536 176.300 -0.107 0.000 1.065 144 M CA 1.678 56.827 55.300 -0.251 0.000 1.122 144 M CB -0.601 31.609 32.600 -0.650 0.000 1.365 144 M HN 0.446 nan 8.290 nan 0.000 0.411 145 A N 0.576 123.343 122.820 -0.088 0.000 1.902 145 A HA -0.078 4.243 4.320 0.001 0.000 0.217 145 A C 2.385 180.000 177.584 0.052 0.000 1.181 145 A CA 1.956 54.042 52.037 0.081 0.000 0.623 145 A CB -0.942 18.125 19.000 0.111 0.000 0.818 145 A HN 0.493 nan 8.150 nan 0.000 0.443 146 A N -0.588 122.244 122.820 0.020 0.000 1.865 146 A HA -0.179 4.142 4.320 0.001 0.000 0.217 146 A C 2.514 180.100 177.584 0.004 0.000 1.191 146 A CA 2.446 54.489 52.037 0.010 0.000 0.623 146 A CB -1.242 17.763 19.000 0.008 0.000 0.826 146 A HN 0.661 nan 8.150 nan 0.000 0.444 147 S N -0.611 115.092 115.700 0.005 0.000 2.374 147 S HA -0.160 4.311 4.470 0.001 0.000 0.227 147 S C 1.922 176.540 174.600 0.031 0.000 1.037 147 S CA 1.783 59.993 58.200 0.017 0.000 1.024 147 S CB -0.499 62.713 63.200 0.021 0.000 0.861 147 S HN 0.452 nan 8.310 nan 0.000 0.456 148 L N 0.767 122.020 121.223 0.051 0.000 2.109 148 L HA 0.084 4.425 4.340 0.001 0.000 0.207 148 L C 2.894 179.783 176.870 0.031 0.000 1.086 148 L CA 0.974 55.850 54.840 0.060 0.000 0.760 148 L CB -0.569 41.556 42.059 0.111 0.000 0.910 148 L HN 0.408 nan 8.230 nan 0.000 0.437 149 A N 0.019 122.851 122.820 0.020 0.000 1.972 149 A HA -0.139 4.182 4.320 0.001 0.000 0.219 149 A C 2.238 179.798 177.584 -0.039 0.000 1.169 149 A CA 1.290 53.317 52.037 -0.015 0.000 0.635 149 A CB -0.575 18.408 19.000 -0.029 0.000 0.810 149 A HN 0.343 nan 8.150 nan 0.000 0.446 150 L N -0.839 120.366 121.223 -0.030 0.000 2.056 150 L HA -0.170 4.171 4.340 0.001 0.000 0.207 150 L C 3.087 179.946 176.870 -0.019 0.000 1.078 150 L CA 1.084 55.903 54.840 -0.036 0.000 0.749 150 L CB -0.489 41.557 42.059 -0.021 0.000 0.901 150 L HN 0.412 nan 8.230 nan 0.000 0.433 151 A N -0.301 122.520 122.820 0.001 0.000 1.933 151 A HA -0.291 4.029 4.320 0.001 0.000 0.218 151 A C 1.962 179.545 177.584 -0.001 0.000 1.175 151 A CA 2.138 54.180 52.037 0.009 0.000 0.628 151 A CB -0.648 18.364 19.000 0.020 0.000 0.814 151 A HN 0.438 nan 8.150 nan 0.000 0.444 152 D N -0.345 120.050 120.400 -0.008 0.000 2.178 152 D HA 0.030 4.671 4.640 0.001 0.000 0.202 152 D C 1.770 178.052 176.300 -0.029 0.000 0.974 152 D CA 1.243 55.234 54.000 -0.015 0.000 0.841 152 D CB -0.127 40.663 40.800 -0.016 0.000 0.953 152 D HN 0.351 nan 8.370 nan 0.000 0.478 153 A N -0.745 122.048 122.820 -0.045 0.000 2.208 153 A HA 0.410 4.731 4.320 0.001 0.000 0.209 153 A C 1.769 179.328 177.584 -0.042 0.000 1.161 153 A CA 0.890 52.890 52.037 -0.061 0.000 0.782 153 A CB -0.542 18.399 19.000 -0.098 0.000 0.816 153 A HN 0.398 nan 8.150 nan 0.000 0.477 154 G N -0.585 108.204 108.800 -0.017 0.000 2.198 154 G HA2 -0.232 3.729 3.960 0.001 0.000 0.257 154 G HA3 -0.232 3.729 3.960 0.001 0.000 0.257 154 G C 0.017 174.932 174.900 0.025 0.000 1.042 154 G CA 0.316 45.421 45.100 0.008 0.000 0.791 154 G HN 0.479 nan 8.290 nan 0.000 0.502 155 I N 1.522 122.097 120.570 0.009 0.000 2.396 155 I HA 0.235 4.405 4.170 0.001 0.000 0.289 155 I C -1.672 174.502 176.117 0.094 0.000 1.056 155 I CA -2.177 59.146 61.300 0.039 0.000 1.365 155 I CB 1.116 39.095 38.000 -0.034 0.000 1.407 155 I HN -0.103 nan 8.210 nan 0.000 0.509 156 P HA 0.170 nan 4.420 nan 0.000 0.263 156 P C -0.812 176.549 177.300 0.101 0.000 1.195 156 P CA 0.348 63.521 63.100 0.121 0.000 0.762 156 P CB 0.466 32.242 31.700 0.128 0.000 0.799 157 M N 1.981 121.622 119.600 0.069 0.000 2.593 157 M HA 0.386 4.866 4.480 0.001 0.000 0.290 157 M C 1.339 177.668 176.300 0.047 0.000 1.244 157 M CA -0.809 54.526 55.300 0.058 0.000 0.857 157 M CB 2.623 35.255 32.600 0.054 0.000 1.738 157 M HN 0.155 nan 8.290 nan 0.000 0.461 158 R N 0.292 120.816 120.500 0.040 0.000 2.081 158 R HA -0.043 4.297 4.340 0.001 0.000 0.235 158 R C -0.044 176.282 176.300 0.044 0.000 1.131 158 R CA 1.287 57.407 56.100 0.033 0.000 0.960 158 R CB 0.006 30.320 30.300 0.023 0.000 0.856 158 R HN 0.593 nan 8.270 nan 0.000 0.436 159 D N -2.472 117.961 120.400 0.055 0.000 2.710 159 D HA 0.224 4.865 4.640 0.001 0.000 0.276 159 D C -1.242 175.121 176.300 0.105 0.000 1.267 159 D CA -0.590 53.463 54.000 0.088 0.000 0.772 159 D CB 0.797 41.631 40.800 0.056 0.000 1.299 159 D HN -0.179 nan 8.370 nan 0.000 0.421 160 L N 0.868 122.202 121.223 0.185 0.000 2.453 160 L HA 0.459 4.800 4.340 0.001 0.000 0.261 160 L C 0.303 177.259 176.870 0.143 0.000 1.179 160 L CA -0.548 54.400 54.840 0.179 0.000 0.813 160 L CB 0.486 42.689 42.059 0.241 0.000 1.110 160 L HN 0.329 nan 8.230 nan 0.000 0.466 161 I N 1.207 121.833 120.570 0.094 0.000 2.377 161 I HA 0.522 4.692 4.170 0.001 0.000 0.293 161 I C -0.099 176.047 176.117 0.048 0.000 0.987 161 I CA -0.253 61.072 61.300 0.042 0.000 1.185 161 I CB 1.779 39.783 38.000 0.007 0.000 1.341 161 I HN 0.609 nan 8.210 nan 0.000 0.455 162 A N 4.434 127.270 122.820 0.027 0.000 2.386 162 A HA 0.953 5.274 4.320 0.001 0.000 0.311 162 A C -0.392 177.177 177.584 -0.025 0.000 1.068 162 A CA -0.517 51.535 52.037 0.024 0.000 0.743 162 A CB 1.745 20.805 19.000 0.101 0.000 1.258 162 A HN 0.822 nan 8.150 nan 0.000 0.429 163 G N -0.518 108.251 108.800 -0.052 0.000 2.690 163 G HA2 0.771 4.732 3.960 0.001 0.000 0.291 163 G HA3 0.771 4.732 3.960 0.001 0.000 0.291 163 G C -1.172 173.697 174.900 -0.051 0.000 1.403 163 G CA 0.005 45.071 45.100 -0.058 0.000 0.864 163 G HN 1.867 nan 8.290 nan 0.000 0.480 164 V N -2.227 117.659 119.914 -0.046 0.000 3.120 164 V HA 0.881 5.002 4.120 0.001 0.000 0.303 164 V C 0.056 176.116 176.094 -0.057 0.000 1.238 164 V CA -1.055 61.224 62.300 -0.034 0.000 1.008 164 V CB 1.270 33.089 31.823 -0.006 0.000 1.064 164 V HN 1.770 nan 8.190 nan 0.000 0.434 165 A N 2.068 124.860 122.820 -0.048 0.000 2.309 165 A HA 0.767 5.088 4.320 0.001 0.000 0.290 165 A C -0.233 177.328 177.584 -0.037 0.000 1.206 165 A CA -0.395 51.605 52.037 -0.061 0.000 0.850 165 A CB 0.971 19.942 19.000 -0.048 0.000 1.118 165 A HN 1.547 nan 8.150 nan 0.000 0.523 166 V N 2.722 122.606 119.914 -0.050 0.000 2.834 166 V HA 0.928 5.048 4.120 0.001 0.000 0.313 166 V C 0.593 176.677 176.094 -0.016 0.000 1.060 166 V CA 0.747 63.036 62.300 -0.019 0.000 0.989 166 V CB 1.910 33.728 31.823 -0.009 0.000 1.041 166 V HN 1.429 nan 8.190 nan 0.000 0.459 167 G N 3.340 112.145 108.800 0.008 0.000 2.619 167 G HA2 0.490 4.451 3.960 0.001 0.000 0.305 167 G HA3 0.490 4.451 3.960 0.001 0.000 0.305 167 G C -1.781 173.138 174.900 0.032 0.000 1.330 167 G CA -0.714 44.396 45.100 0.017 0.000 0.789 167 G HN 0.753 nan 8.290 nan 0.000 0.487 168 K N -0.405 120.018 120.400 0.038 0.000 2.471 168 K HA 0.685 5.005 4.320 0.001 0.000 0.252 168 K C 0.442 177.071 176.600 0.049 0.000 0.938 168 K CA -0.209 56.104 56.287 0.044 0.000 0.796 168 K CB 1.849 34.378 32.500 0.048 0.000 1.161 168 K HN 0.617 nan 8.250 nan 0.000 0.425 169 A N 3.114 125.963 122.820 0.048 0.000 2.265 169 A HA 0.189 4.509 4.320 0.001 0.000 0.226 169 A C -0.091 177.524 177.584 0.052 0.000 1.937 169 A CA 0.445 52.515 52.037 0.055 0.000 0.771 169 A CB -0.014 19.015 19.000 0.049 0.000 1.421 169 A HN 0.709 nan 8.150 nan 0.000 0.570 170 D N -0.649 119.775 120.400 0.039 0.000 2.930 170 D HA 0.438 5.079 4.640 0.001 0.000 0.304 170 D C 0.680 176.997 176.300 0.029 0.000 1.298 170 D CA 0.800 54.819 54.000 0.031 0.000 0.949 170 D CB 0.162 40.974 40.800 0.020 0.000 1.013 170 D HN 0.736 nan 8.370 nan 0.000 0.510 171 G N -0.254 108.566 108.800 0.033 0.000 2.184 171 G HA2 -0.276 3.685 3.960 0.001 0.000 0.264 171 G HA3 -0.276 3.685 3.960 0.001 0.000 0.264 171 G C 0.361 175.280 174.900 0.032 0.000 0.975 171 G CA 0.192 45.311 45.100 0.032 0.000 0.642 171 G HN 0.391 nan 8.290 nan 0.000 0.536 172 V N 1.716 121.649 119.914 0.032 0.000 2.398 172 V HA 0.541 4.662 4.120 0.001 0.000 0.286 172 V C 0.808 176.922 176.094 0.034 0.000 1.026 172 V CA -0.817 61.501 62.300 0.030 0.000 0.868 172 V CB 1.712 33.550 31.823 0.026 0.000 0.982 172 V HN 0.303 nan 8.190 nan 0.000 0.443 173 I N 6.590 127.180 120.570 0.033 0.000 2.452 173 I HA 0.318 4.488 4.170 0.001 0.000 0.287 173 I C 0.053 176.189 176.117 0.031 0.000 1.079 173 I CA 0.418 61.738 61.300 0.034 0.000 1.387 173 I CB 0.395 38.416 38.000 0.035 0.000 1.404 173 I HN 0.594 nan 8.210 nan 0.000 0.522 174 I N 4.596 125.184 120.570 0.031 0.000 2.892 174 I HA 0.628 4.799 4.170 0.001 0.000 0.306 174 I C -1.300 174.834 176.117 0.028 0.000 1.078 174 I CA -1.194 60.124 61.300 0.031 0.000 1.032 174 I CB 2.141 40.162 38.000 0.034 0.000 1.229 174 I HN 0.316 nan 8.210 nan 0.000 0.435 175 L N 3.728 124.970 121.223 0.031 0.000 2.313 175 L HA 0.586 4.927 4.340 0.001 0.000 0.283 175 L C -0.870 176.022 176.870 0.036 0.000 1.013 175 L CA 0.362 55.221 54.840 0.031 0.000 0.816 175 L CB 1.086 43.166 42.059 0.035 0.000 1.236 175 L HN 0.828 nan 8.230 nan 0.000 0.419 176 D N 3.786 124.204 120.400 0.029 0.000 4.465 176 D HA -0.163 4.478 4.640 0.001 0.000 0.244 176 D C -1.318 175.005 176.300 0.038 0.000 1.062 176 D CA 0.666 54.687 54.000 0.036 0.000 1.227 176 D CB -0.308 40.526 40.800 0.056 0.000 0.829 176 D HN 0.529 nan 8.370 nan 0.000 0.402 177 L N 2.717 123.958 121.223 0.029 0.000 2.371 177 L HA 0.350 4.691 4.340 0.001 0.000 0.272 177 L C 1.552 178.446 176.870 0.040 0.000 1.124 177 L CA -0.606 54.254 54.840 0.033 0.000 0.816 177 L CB 0.595 42.668 42.059 0.024 0.000 1.129 177 L HN 0.356 nan 8.230 nan 0.000 0.448 178 N N 0.636 119.365 118.700 0.049 0.000 2.326 178 N HA 0.052 4.793 4.740 0.001 0.000 0.239 178 N C 1.231 176.771 175.510 0.050 0.000 1.301 178 N CA 0.523 53.606 53.050 0.054 0.000 0.909 178 N CB 0.590 39.117 38.487 0.067 0.000 1.156 178 N HN 0.747 nan 8.380 nan 0.000 0.462 179 E N -0.063 120.166 120.200 0.049 0.000 2.110 179 E HA -0.167 4.184 4.350 0.001 0.000 0.193 179 E C 1.772 178.407 176.600 0.059 0.000 0.988 179 E CA 1.936 58.358 56.400 0.036 0.000 0.804 179 E CB -1.303 28.416 29.700 0.033 0.000 0.745 179 E HN 0.672 nan 8.360 nan 0.000 0.458 180 T N 0.569 115.189 114.554 0.110 0.000 2.652 180 T HA -0.170 4.180 4.350 0.001 0.000 0.267 180 T C 1.972 176.814 174.700 0.238 0.000 1.039 180 T CA 1.549 63.777 62.100 0.214 0.000 1.153 180 T CB -0.267 68.712 68.868 0.185 0.000 0.863 180 T HN 0.642 nan 8.240 nan 0.000 0.428 181 E N 0.543 120.829 120.200 0.144 0.000 2.106 181 E HA -0.137 4.213 4.350 0.001 0.000 0.192 181 E C 2.178 178.830 176.600 0.087 0.000 0.984 181 E CA 0.901 57.375 56.400 0.123 0.000 0.806 181 E CB -0.105 29.644 29.700 0.081 0.000 0.750 181 E HN 0.331 nan 8.360 nan 0.000 0.458 182 D N 0.664 121.089 120.400 0.042 0.000 2.092 182 D HA -0.192 4.449 4.640 0.001 0.000 0.193 182 D C 1.939 178.204 176.300 -0.058 0.000 0.994 182 D CA 1.117 55.114 54.000 -0.006 0.000 0.828 182 D CB -0.063 40.726 40.800 -0.018 0.000 0.963 182 D HN 0.118 nan 8.370 nan 0.000 0.450 183 M N -1.436 118.092 119.600 -0.120 0.000 2.175 183 M HA -0.132 4.349 4.480 0.001 0.000 0.264 183 M C 1.238 177.272 176.300 -0.443 0.000 1.063 183 M CA 1.443 56.533 55.300 -0.350 0.000 1.119 183 M CB -0.052 32.233 32.600 -0.525 0.000 1.377 183 M HN 0.084 nan 8.290 nan 0.000 0.415 184 W N -0.068 121.236 121.300 0.006 0.000 3.103 184 W HA 0.344 5.005 4.660 0.001 0.000 0.325 184 W C 1.169 177.691 176.519 0.006 0.000 1.170 184 W CA -0.355 56.993 57.345 0.006 0.000 1.712 184 W CB -0.229 29.235 29.460 0.007 0.000 1.068 184 W HN 0.150 nan 8.180 nan 0.000 0.592 185 G N 0.754 109.659 108.800 0.176 0.000 2.606 185 G HA2 0.109 4.069 3.960 0.001 0.000 0.252 185 G HA3 0.109 4.069 3.960 0.001 0.000 0.252 185 G C 0.285 175.232 174.900 0.079 0.000 1.206 185 G CA -0.236 44.933 45.100 0.115 0.000 0.861 185 G HN 0.102 nan 8.290 nan 0.000 0.561 186 E N -0.343 119.897 120.200 0.066 0.000 2.216 186 E HA 0.321 4.672 4.350 0.001 0.000 0.192 186 E C 1.058 177.678 176.600 0.034 0.000 0.988 186 E CA 1.083 57.513 56.400 0.050 0.000 0.834 186 E CB 0.368 30.097 29.700 0.049 0.000 0.772 186 E HN 0.592 nan 8.360 nan 0.000 0.479 187 A N 0.311 123.151 122.820 0.032 0.000 2.572 187 A HA 0.591 4.912 4.320 0.001 0.000 0.295 187 A C -1.737 175.852 177.584 0.010 0.000 1.072 187 A CA -0.729 51.321 52.037 0.021 0.000 0.691 187 A CB 1.662 20.683 19.000 0.035 0.000 1.291 187 A HN -0.042 nan 8.150 nan 0.000 0.404 188 D N 1.097 121.492 120.400 -0.009 0.000 2.616 188 D HA 0.427 5.067 4.640 0.001 0.000 0.238 188 D C -1.160 175.107 176.300 -0.056 0.000 1.354 188 D CA 0.029 54.013 54.000 -0.028 0.000 0.970 188 D CB 1.075 41.855 40.800 -0.033 0.000 1.369 188 D HN 0.504 nan 8.370 nan 0.000 0.585 189 M N 5.731 125.282 119.600 -0.082 0.000 1.998 189 M HA 0.389 4.870 4.480 0.001 0.000 0.289 189 M C -2.765 173.393 176.300 -0.237 0.000 0.886 189 M CA -1.759 53.442 55.300 -0.164 0.000 0.853 189 M CB 1.753 34.268 32.600 -0.143 0.000 1.462 189 M HN 0.046 nan 8.290 nan 0.000 0.375 190 P HA 0.271 nan 4.420 nan 0.000 0.271 190 P C -1.118 175.978 177.300 -0.340 0.000 1.226 190 P CA 0.258 63.228 63.100 -0.216 0.000 0.765 190 P CB 0.715 32.319 31.700 -0.160 0.000 0.835 191 I N 2.381 122.785 120.570 -0.277 0.000 2.582 191 I HA 0.656 4.827 4.170 0.001 0.000 0.292 191 I C -0.238 175.826 176.117 -0.088 0.000 1.066 191 I CA -0.890 60.254 61.300 -0.260 0.000 1.053 191 I CB 2.333 40.185 38.000 -0.246 0.000 1.241 191 I HN 0.303 nan 8.210 nan 0.000 0.421 192 A N 7.473 130.278 122.820 -0.025 0.000 2.449 192 A HA 0.973 5.294 4.320 0.001 0.000 0.302 192 A C -0.775 176.827 177.584 0.030 0.000 1.048 192 A CA -0.604 51.426 52.037 -0.010 0.000 0.708 192 A CB 1.747 20.726 19.000 -0.034 0.000 1.274 192 A HN 0.704 nan 8.150 nan 0.000 0.410 193 M N 1.407 121.007 119.600 0.002 0.000 2.691 193 M HA 0.530 5.011 4.480 0.001 0.000 0.293 193 M C -0.791 175.474 176.300 -0.058 0.000 1.259 193 M CA -0.493 54.800 55.300 -0.011 0.000 0.827 193 M CB 2.080 34.663 32.600 -0.027 0.000 1.753 193 M HN 0.584 nan 8.290 nan 0.000 0.465 194 M N 1.896 121.456 119.600 -0.068 0.000 2.365 194 M HA 0.241 4.722 4.480 0.001 0.000 0.350 194 M C -1.957 174.213 176.300 -0.216 0.000 1.274 194 M CA -1.603 53.632 55.300 -0.109 0.000 1.252 194 M CB 0.478 33.051 32.600 -0.045 0.000 1.297 194 M HN 0.275 nan 8.290 nan 0.000 0.438 195 P HA -0.111 nan 4.420 nan 0.000 0.216 195 P C 1.152 178.210 177.300 -0.403 0.000 1.150 195 P CA 1.312 64.091 63.100 -0.534 0.000 0.837 195 P CB 0.270 31.335 31.700 -1.058 0.000 0.786 196 S N -1.041 114.422 115.700 -0.394 0.000 2.402 196 S HA -0.018 4.453 4.470 0.001 0.000 0.229 196 S C 1.563 176.117 174.600 -0.075 0.000 1.021 196 S CA 0.944 59.070 58.200 -0.123 0.000 0.974 196 S CB -0.775 62.442 63.200 0.028 0.000 0.800 196 S HN 0.132 nan 8.310 nan 0.000 0.484 197 L N 0.754 121.926 121.223 -0.084 0.000 2.607 197 L HA 0.249 4.590 4.340 0.001 0.000 0.228 197 L C -0.035 176.804 176.870 -0.051 0.000 1.123 197 L CA -0.048 54.763 54.840 -0.048 0.000 0.890 197 L CB -0.546 41.495 42.059 -0.030 0.000 1.103 197 L HN 0.246 nan 8.230 nan 0.000 0.468 198 N N 0.529 119.182 118.700 -0.078 0.000 2.727 198 N HA -0.192 4.548 4.740 0.001 0.000 0.249 198 N C -0.404 175.090 175.510 -0.027 0.000 1.048 198 N CA 0.266 53.277 53.050 -0.065 0.000 0.714 198 N CB -0.571 37.878 38.487 -0.063 0.000 0.959 198 N HN 0.313 nan 8.380 nan 0.000 0.544 199 Q N 0.547 120.333 119.800 -0.023 0.000 2.333 199 Q HA 0.392 4.732 4.340 0.001 0.000 0.265 199 Q C -0.315 175.705 176.000 0.033 0.000 0.989 199 Q CA -0.539 55.268 55.803 0.007 0.000 0.842 199 Q CB 2.085 30.823 28.738 -0.001 0.000 1.262 199 Q HN 0.085 nan 8.270 nan 0.000 0.451 200 V N 2.477 122.438 119.914 0.078 0.000 2.530 200 V HA 0.129 4.250 4.120 0.001 0.000 0.282 200 V C 1.116 177.264 176.094 0.091 0.000 1.048 200 V CA 0.293 62.670 62.300 0.129 0.000 0.997 200 V CB 1.303 33.269 31.823 0.239 0.000 0.987 200 V HN 0.848 nan 8.190 nan 0.000 0.477 201 T N 4.117 118.719 114.554 0.080 0.000 3.038 201 T HA 0.314 4.665 4.350 0.001 0.000 0.244 201 T C 0.142 174.872 174.700 0.050 0.000 1.016 201 T CA 0.307 62.435 62.100 0.047 0.000 1.098 201 T CB 0.120 69.001 68.868 0.022 0.000 0.954 201 T HN 0.394 nan 8.240 nan 0.000 0.469 202 L N 1.027 122.287 121.223 0.061 0.000 2.408 202 L HA 0.694 5.035 4.340 0.001 0.000 0.268 202 L C -2.025 174.910 176.870 0.109 0.000 0.986 202 L CA -1.029 53.841 54.840 0.049 0.000 0.820 202 L CB 2.165 44.213 42.059 -0.018 0.000 1.303 202 L HN 0.160 nan 8.230 nan 0.000 0.411 203 F N 3.869 123.795 119.950 -0.040 0.000 2.730 203 F HA 0.467 4.995 4.527 0.001 0.000 0.335 203 F C -0.979 174.787 175.800 -0.057 0.000 1.212 203 F CA -0.134 57.835 58.000 -0.051 0.000 1.016 203 F CB 1.492 40.456 39.000 -0.060 0.000 1.290 203 F HN 0.468 nan 8.300 nan 0.000 0.495 204 Q N 4.888 124.611 119.800 -0.128 0.000 2.389 204 Q HA 0.680 5.021 4.340 0.001 0.000 0.277 204 Q C -1.988 173.947 176.000 -0.107 0.000 1.082 204 Q CA -1.290 54.491 55.803 -0.037 0.000 0.810 204 Q CB 3.540 32.239 28.738 -0.065 0.000 1.374 204 Q HN 0.616 nan 8.270 nan 0.000 0.422 205 L N 2.193 123.410 121.223 -0.011 0.000 2.439 205 L HA 0.526 4.867 4.340 0.001 0.000 0.270 205 L C -1.820 175.038 176.870 -0.020 0.000 0.972 205 L CA -0.189 54.639 54.840 -0.020 0.000 0.836 205 L CB 1.731 43.813 42.059 0.040 0.000 1.255 205 L HN 0.742 nan 8.230 nan 0.000 0.404 206 N N 3.704 122.385 118.700 -0.030 0.000 2.321 206 N HA 0.943 5.684 4.740 0.001 0.000 0.299 206 N C 0.066 175.565 175.510 -0.018 0.000 1.048 206 N CA 0.008 53.041 53.050 -0.027 0.000 0.836 206 N CB 2.197 40.662 38.487 -0.036 0.000 1.269 206 N HN 1.028 nan 8.380 nan 0.000 0.486 207 G N 0.083 108.875 108.800 -0.013 0.000 2.358 207 G HA2 0.144 4.105 3.960 0.001 0.000 0.198 207 G HA3 0.144 4.105 3.960 0.001 0.000 0.198 207 G C -1.277 173.624 174.900 0.002 0.000 1.220 207 G CA -0.301 44.797 45.100 -0.003 0.000 1.187 207 G HN 0.938 nan 8.290 nan 0.000 0.544 208 S N -0.497 115.212 115.700 0.014 0.000 2.543 208 S HA 0.790 5.260 4.470 0.001 0.000 0.271 208 S C -0.650 173.970 174.600 0.033 0.000 1.148 208 S CA -0.250 57.960 58.200 0.016 0.000 0.914 208 S CB 0.956 64.165 63.200 0.015 0.000 1.096 208 S HN 0.764 nan 8.310 nan 0.000 0.471 209 M N 2.575 122.197 119.600 0.037 0.000 2.465 209 M HA 0.308 4.789 4.480 0.001 0.000 0.284 209 M C -0.411 175.924 176.300 0.058 0.000 1.212 209 M CA -0.691 54.649 55.300 0.066 0.000 0.910 209 M CB 2.525 35.195 32.600 0.118 0.000 1.725 209 M HN 0.742 nan 8.290 nan 0.000 0.477 210 T N -1.722 112.875 114.554 0.072 0.000 2.904 210 T HA 0.352 4.703 4.350 0.001 0.000 0.290 210 T C -2.244 172.527 174.700 0.118 0.000 1.018 210 T CA -1.414 60.727 62.100 0.068 0.000 1.075 210 T CB 0.740 69.645 68.868 0.061 0.000 0.986 210 T HN 0.335 nan 8.240 nan 0.000 0.523 211 P HA -0.112 nan 4.420 nan 0.000 0.216 211 P C 1.074 178.527 177.300 0.256 0.000 1.153 211 P CA 1.058 64.268 63.100 0.183 0.000 0.858 211 P CB 0.020 31.785 31.700 0.110 0.000 0.789 212 D N -0.539 119.953 120.400 0.154 0.000 2.092 212 D HA -0.165 4.476 4.640 0.001 0.000 0.193 212 D C 1.940 178.314 176.300 0.123 0.000 0.994 212 D CA 1.206 55.278 54.000 0.120 0.000 0.828 212 D CB -0.583 40.264 40.800 0.078 0.000 0.963 212 D HN 0.294 nan 8.370 nan 0.000 0.450 213 E N -0.371 119.904 120.200 0.126 0.000 2.085 213 E HA -0.187 4.164 4.350 0.001 0.000 0.194 213 E C 1.980 178.674 176.600 0.157 0.000 0.994 213 E CA 0.610 57.080 56.400 0.117 0.000 0.801 213 E CB -0.271 29.492 29.700 0.105 0.000 0.743 213 E HN 0.258 nan 8.360 nan 0.000 0.453 214 F N 1.837 121.826 119.950 0.065 0.000 2.065 214 F HA -0.253 4.275 4.527 0.001 0.000 0.298 214 F C 2.251 178.142 175.800 0.152 0.000 1.112 214 F CA 1.769 59.819 58.000 0.084 0.000 1.212 214 F CB -0.130 38.906 39.000 0.060 0.000 0.975 214 F HN -0.214 nan 8.300 nan 0.000 0.476 215 R N -0.138 120.309 120.500 -0.089 0.000 2.081 215 R HA -0.160 4.180 4.340 0.001 0.000 0.235 215 R C 2.387 178.661 176.300 -0.043 0.000 1.131 215 R CA 1.892 57.913 56.100 -0.133 0.000 0.960 215 R CB -0.387 29.928 30.300 0.025 0.000 0.856 215 R HN 0.484 nan 8.270 nan 0.000 0.436 216 Q N -0.460 119.342 119.800 0.003 0.000 2.050 216 Q HA -0.148 4.193 4.340 0.001 0.000 0.202 216 Q C 2.186 178.196 176.000 0.017 0.000 0.980 216 Q CA 1.739 57.549 55.803 0.011 0.000 0.840 216 Q CB -0.171 28.583 28.738 0.027 0.000 0.898 216 Q HN 0.368 nan 8.270 nan 0.000 0.424 217 A N 0.702 123.539 122.820 0.028 0.000 1.908 217 A HA -0.210 4.111 4.320 0.001 0.000 0.218 217 A C 1.892 179.526 177.584 0.083 0.000 1.181 217 A CA 1.174 53.236 52.037 0.041 0.000 0.627 217 A CB -0.822 18.205 19.000 0.046 0.000 0.818 217 A HN 0.418 nan 8.150 nan 0.000 0.445 218 F N 1.582 121.427 119.950 -0.175 0.000 2.091 218 F HA -0.197 4.331 4.527 0.001 0.000 0.299 218 F C 1.795 177.533 175.800 -0.103 0.000 1.103 218 F CA 1.887 59.785 58.000 -0.169 0.000 1.228 218 F CB -0.732 38.057 39.000 -0.352 0.000 0.984 218 F HN 0.292 nan 8.300 nan 0.000 0.477 219 D N 0.006 120.374 120.400 -0.053 0.000 2.149 219 D HA -0.177 4.464 4.640 0.001 0.000 0.198 219 D C 2.329 178.592 176.300 -0.061 0.000 0.990 219 D CA 1.102 55.026 54.000 -0.126 0.000 0.839 219 D CB -0.573 40.172 40.800 -0.090 0.000 0.948 219 D HN 0.304 nan 8.370 nan 0.000 0.460 220 L N 0.626 121.843 121.223 -0.011 0.000 2.156 220 L HA 0.041 4.382 4.340 0.001 0.000 0.208 220 L C 2.095 178.970 176.870 0.009 0.000 1.095 220 L CA 1.253 56.094 54.840 0.002 0.000 0.770 220 L CB -0.582 41.486 42.059 0.015 0.000 0.914 220 L HN -0.055 nan 8.230 nan 0.000 0.439 221 A N -1.125 121.713 122.820 0.031 0.000 1.902 221 A HA -0.148 4.172 4.320 0.001 0.000 0.217 221 A C 2.244 179.835 177.584 0.012 0.000 1.181 221 A CA 1.933 53.992 52.037 0.037 0.000 0.623 221 A CB -1.038 18.015 19.000 0.088 0.000 0.818 221 A HN 0.275 nan 8.150 nan 0.000 0.443 222 V N 0.548 120.448 119.914 -0.023 0.000 2.287 222 V HA -0.311 3.810 4.120 0.001 0.000 0.248 222 V C 2.460 178.527 176.094 -0.044 0.000 1.053 222 V CA 2.404 64.666 62.300 -0.063 0.000 1.027 222 V CB -0.743 30.992 31.823 -0.146 0.000 0.646 222 V HN 0.576 nan 8.190 nan 0.000 0.447 223 K N 0.370 120.749 120.400 -0.034 0.000 2.057 223 K HA -0.114 4.206 4.320 0.001 0.000 0.207 223 K C 2.312 178.910 176.600 -0.003 0.000 1.049 223 K CA 1.549 57.826 56.287 -0.017 0.000 0.931 223 K CB -0.744 31.750 32.500 -0.010 0.000 0.714 223 K HN 0.545 nan 8.250 nan 0.000 0.440 224 G N 1.990 110.791 108.800 0.003 0.000 2.459 224 G HA2 -0.245 3.715 3.960 0.001 0.000 0.217 224 G HA3 -0.245 3.715 3.960 0.001 0.000 0.217 224 G C 1.581 176.482 174.900 0.001 0.000 1.183 224 G CA 0.770 45.875 45.100 0.008 0.000 0.776 224 G HN 0.131 nan 8.290 nan 0.000 0.552 225 I N 1.140 121.710 120.570 0.001 0.000 2.194 225 I HA -0.226 3.945 4.170 0.001 0.000 0.246 225 I C 2.515 178.647 176.117 0.025 0.000 1.093 225 I CA 1.042 62.344 61.300 0.003 0.000 1.355 225 I CB -0.179 37.811 38.000 -0.017 0.000 1.046 225 I HN 0.088 nan 8.210 nan 0.000 0.413 226 N N 0.699 119.406 118.700 0.011 0.000 2.223 226 N HA -0.138 4.603 4.740 0.001 0.000 0.185 226 N C 1.859 177.408 175.510 0.064 0.000 1.016 226 N CA 1.409 54.489 53.050 0.050 0.000 0.863 226 N CB -0.270 38.228 38.487 0.018 0.000 0.983 226 N HN 0.394 nan 8.380 nan 0.000 0.429 227 I N 0.718 121.287 120.570 -0.001 0.000 2.233 227 I HA -0.177 3.994 4.170 0.001 0.000 0.243 227 I C 1.978 178.014 176.117 -0.135 0.000 1.093 227 I CA 0.731 61.982 61.300 -0.082 0.000 1.380 227 I CB -0.170 37.758 38.000 -0.120 0.000 1.067 227 I HN -0.007 nan 8.210 nan 0.000 0.413 228 I N -0.159 120.364 120.570 -0.077 0.000 2.208 228 I HA -0.361 3.809 4.170 0.001 0.000 0.245 228 I C 2.622 178.774 176.117 0.057 0.000 1.097 228 I CA 1.613 62.896 61.300 -0.028 0.000 1.363 228 I CB -0.542 37.496 38.000 0.063 0.000 1.051 228 I HN 0.206 nan 8.210 nan 0.000 0.413 229 Y N 2.369 122.645 120.300 -0.040 0.000 2.114 229 Y HA -0.320 4.230 4.550 0.001 0.000 0.282 229 Y C 2.437 178.318 175.900 -0.032 0.000 1.165 229 Y CA 1.717 59.804 58.100 -0.021 0.000 1.148 229 Y CB -0.560 37.888 38.460 -0.021 0.000 0.972 229 Y HN 0.228 nan 8.280 nan 0.000 0.504 230 N N 0.271 118.915 118.700 -0.093 0.000 2.166 230 N HA -0.175 4.566 4.740 0.001 0.000 0.186 230 N C 1.964 177.369 175.510 -0.174 0.000 1.019 230 N CA 1.651 54.594 53.050 -0.177 0.000 0.856 230 N CB -0.495 37.938 38.487 -0.089 0.000 0.993 230 N HN 0.422 nan 8.380 nan 0.000 0.426 231 L N 1.336 122.465 121.223 -0.157 0.000 2.056 231 L HA -0.102 4.239 4.340 0.001 0.000 0.207 231 L C 2.208 179.003 176.870 -0.125 0.000 1.078 231 L CA 1.033 55.780 54.840 -0.156 0.000 0.749 231 L CB -0.367 41.562 42.059 -0.216 0.000 0.901 231 L HN 0.150 nan 8.230 nan 0.000 0.433 232 E N -0.060 120.088 120.200 -0.088 0.000 2.058 232 E HA -0.224 4.127 4.350 0.001 0.000 0.194 232 E C 2.365 178.896 176.600 -0.115 0.000 0.997 232 E CA 0.931 57.303 56.400 -0.046 0.000 0.801 232 E CB -0.105 29.616 29.700 0.035 0.000 0.746 232 E HN 0.338 nan 8.360 nan 0.000 0.450 233 R N 0.650 121.012 120.500 -0.229 0.000 2.103 233 R HA -0.195 4.146 4.340 0.001 0.000 0.242 233 R C 2.310 178.533 176.300 -0.129 0.000 1.142 233 R CA 1.463 57.429 56.100 -0.224 0.000 0.960 233 R CB -0.222 29.882 30.300 -0.326 0.000 0.858 233 R HN 0.103 nan 8.270 nan 0.000 0.439 234 E N 0.444 120.574 120.200 -0.116 0.000 2.106 234 E HA -0.069 4.282 4.350 0.001 0.000 0.192 234 E C 1.690 178.257 176.600 -0.056 0.000 0.984 234 E CA 1.404 57.760 56.400 -0.074 0.000 0.806 234 E CB -0.148 29.513 29.700 -0.065 0.000 0.750 234 E HN 0.307 nan 8.360 nan 0.000 0.458 235 A N 0.210 122.988 122.820 -0.070 0.000 1.972 235 A HA -0.134 4.187 4.320 0.001 0.000 0.219 235 A C 2.072 179.641 177.584 -0.026 0.000 1.169 235 A CA 1.238 53.242 52.037 -0.056 0.000 0.635 235 A CB -0.597 18.355 19.000 -0.079 0.000 0.810 235 A HN 0.341 nan 8.150 nan 0.000 0.446 236 L N -0.574 120.629 121.223 -0.033 0.000 2.083 236 L HA -0.110 4.231 4.340 0.001 0.000 0.209 236 L C 2.293 179.156 176.870 -0.013 0.000 1.083 236 L CA 2.062 56.890 54.840 -0.020 0.000 0.752 236 L CB -0.432 41.608 42.059 -0.032 0.000 0.899 236 L HN 0.342 nan 8.230 nan 0.000 0.433 237 K N -1.431 118.958 120.400 -0.017 0.000 2.067 237 K HA 0.008 4.329 4.320 0.001 0.000 0.203 237 K C 1.956 178.559 176.600 0.005 0.000 1.048 237 K CA 1.331 57.613 56.287 -0.008 0.000 0.954 237 K CB -0.094 32.398 32.500 -0.014 0.000 0.737 237 K HN 0.371 nan 8.250 nan 0.000 0.444 238 S N -0.211 115.496 115.700 0.012 0.000 2.535 238 S HA 0.181 4.651 4.470 0.001 0.000 0.214 238 S C 0.565 175.201 174.600 0.061 0.000 0.980 238 S CA 0.013 58.234 58.200 0.034 0.000 0.907 238 S CB 0.350 63.576 63.200 0.044 0.000 0.790 238 S HN 0.107 nan 8.310 nan 0.000 0.510 239 K N -1.119 119.310 120.400 0.049 0.000 3.572 239 K HA -0.198 4.123 4.320 0.001 0.000 0.306 239 K C -0.656 176.027 176.600 0.138 0.000 1.286 239 K CA 1.641 57.969 56.287 0.069 0.000 1.010 239 K CB -1.936 30.601 32.500 0.062 0.000 1.268 239 K HN 0.741 nan 8.250 nan 0.000 0.438 240 Y N -1.162 119.122 120.300 -0.027 0.000 2.399 240 Y HA 0.533 5.083 4.550 0.001 0.000 0.327 240 Y C -1.514 174.365 175.900 -0.035 0.000 1.111 240 Y CA -0.945 57.136 58.100 -0.032 0.000 1.047 240 Y CB 1.792 40.239 38.460 -0.023 0.000 1.259 240 Y HN -0.233 nan 8.280 nan 0.000 0.434 241 V N 5.856 125.442 119.914 -0.546 0.000 2.668 241 V HA 0.403 4.524 4.120 0.001 0.000 0.304 241 V C -1.108 174.707 176.094 -0.465 0.000 1.071 241 V CA -0.821 61.270 62.300 -0.348 0.000 0.894 241 V CB 2.094 33.791 31.823 -0.210 0.000 1.008 241 V HN 0.768 nan 8.190 nan 0.000 0.425 242 E N 3.622 123.682 120.200 -0.234 0.000 2.199 242 E HA 0.593 4.944 4.350 0.001 0.000 0.269 242 E C -1.663 174.966 176.600 0.048 0.000 0.899 242 E CA -0.589 55.740 56.400 -0.119 0.000 0.772 242 E CB 2.808 32.483 29.700 -0.041 0.000 1.155 242 E HN 0.519 nan 8.360 nan 0.000 0.408 243 F N 1.968 121.851 119.950 -0.112 0.000 2.612 243 F HA 0.427 4.955 4.527 0.001 0.000 0.332 243 F C -0.312 175.461 175.800 -0.045 0.000 1.167 243 F CA -0.595 57.364 58.000 -0.068 0.000 0.970 243 F CB 0.501 39.458 39.000 -0.071 0.000 1.234 243 F HN 0.371 nan 8.300 nan 0.000 0.453 244 K N 4.373 124.438 120.400 -0.559 0.000 2.258 244 K HA 0.309 4.630 4.320 0.001 0.000 0.264 244 K C 0.047 176.171 176.600 -0.793 0.000 1.007 244 K CA -0.341 55.659 56.287 -0.479 0.000 0.941 244 K CB 0.081 32.398 32.500 -0.305 0.000 0.966 244 K HN 0.803 nan 8.250 nan 0.000 0.480 245 E N 1.292 121.271 120.200 -0.367 0.000 2.502 245 E HA 0.130 4.481 4.350 0.001 0.000 0.261 245 E C 0.087 176.549 176.600 -0.231 0.000 0.974 245 E CA 0.616 56.891 56.400 -0.209 0.000 0.936 245 E CB 0.201 29.867 29.700 -0.057 0.000 0.926 245 E HN 0.735 nan 8.360 nan 0.000 0.459 246 E N 0.486 120.650 120.200 -0.061 0.000 2.429 246 E HA 0.453 4.804 4.350 0.001 0.000 0.280 246 E C -0.619 176.046 176.600 0.109 0.000 1.068 246 E CA -1.169 55.237 56.400 0.010 0.000 0.837 246 E CB 0.547 30.229 29.700 -0.031 0.000 1.357 246 E HN 0.418 nan 8.360 nan 0.000 0.455 247 G N 0.649 109.493 108.800 0.074 0.000 2.483 247 G HA2 0.365 4.326 3.960 0.001 0.000 0.248 247 G HA3 0.365 4.326 3.960 0.001 0.000 0.248 247 G C 0.160 175.112 174.900 0.086 0.000 1.248 247 G CA -0.437 44.705 45.100 0.070 0.000 0.838 247 G HN 0.282 nan 8.290 nan 0.000 0.566 248 V N 0.000 119.955 119.914 0.069 0.000 2.409 248 V HA 0.000 4.121 4.120 0.001 0.000 0.244 248 V CA 0.000 62.334 62.300 0.056 0.000 1.235 248 V CB 0.000 31.846 31.823 0.039 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556