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 1t2f_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATLKEKLIAP VAEEEATVPN NKITVVGVGQ VGMACAISIL GKSLADELAL DATA SEQUENCE VDVLEDKLKG EMMDLQHGSL FLQTPKIVAD KDYSVTANSK IVVVTAGVRQ DATA SEQUENCE QEGESRLNLV QRNVNVFKFI IPQIVKYSPD CIIIVVSNPV DILTYVTWKL DATA SEQUENCE SGLPKHRVIG SGCNLDSARF RYLMAEKLGI HPSSCHGWIL GEHGDSSVAV DATA SEQUENCE WSGVNVAGVS LQELNPEMGT DNDSENWKEV HKMVVESAYE VIKLKGYTNW DATA SEQUENCE AIGLSVADLI ESMLKNLSRI HPVSTMVKGM YGIENEVFLS LPCILNARGL DATA SEQUENCE TSVINQKLKD DEVAQLKKSA DTLWDIQKDL KF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N 1.302 115.855 114.554 -0.002 0.000 2.414 2 T HA -0.101 4.249 4.350 0.000 0.000 0.189 2 T C 1.252 175.951 174.700 -0.002 0.000 1.023 2 T CA 1.315 63.414 62.100 -0.002 0.000 1.182 2 T CB -0.260 68.607 68.868 -0.002 0.000 0.980 2 T HN 0.423 nan 8.240 nan 0.000 0.432 3 L N 4.306 125.528 121.223 -0.003 0.000 2.131 3 L HA -0.076 4.264 4.340 0.000 0.000 0.210 3 L C 2.746 179.614 176.870 -0.003 0.000 1.092 3 L CA 1.317 56.155 54.840 -0.003 0.000 0.759 3 L CB -0.229 41.827 42.059 -0.004 0.000 0.903 3 L HN 0.599 nan 8.230 nan 0.000 0.435 4 K N 0.580 120.978 120.400 -0.003 0.000 2.281 4 K HA -0.231 4.089 4.320 0.000 0.000 0.203 4 K C 1.566 178.164 176.600 -0.003 0.000 1.046 4 K CA 1.613 57.898 56.287 -0.003 0.000 0.938 4 K CB 0.089 32.587 32.500 -0.003 0.000 0.737 4 K HN 0.479 nan 8.250 nan 0.000 0.458 5 E N -0.058 120.141 120.200 -0.002 0.000 2.086 5 E HA -0.033 4.317 4.350 0.000 0.000 0.190 5 E C 1.916 178.515 176.600 -0.002 0.000 0.975 5 E CA 0.731 57.130 56.400 -0.002 0.000 0.813 5 E CB 0.176 29.875 29.700 -0.001 0.000 0.768 5 E HN 0.232 nan 8.360 nan 0.000 0.457 6 K N 0.222 120.620 120.400 -0.002 0.000 2.211 6 K HA -0.114 4.206 4.320 0.000 0.000 0.203 6 K C 1.885 178.483 176.600 -0.002 0.000 1.050 6 K CA 0.676 56.962 56.287 -0.002 0.000 0.945 6 K CB 0.120 32.618 32.500 -0.002 0.000 0.732 6 K HN 0.034 nan 8.250 nan 0.000 0.451 7 L N 0.207 121.429 121.223 -0.003 0.000 2.316 7 L HA 0.232 4.572 4.340 0.000 0.000 0.207 7 L C 0.297 177.166 176.870 -0.003 0.000 1.070 7 L CA 0.711 55.550 54.840 -0.003 0.000 0.820 7 L CB 0.554 42.611 42.059 -0.004 0.000 0.992 7 L HN -0.049 nan 8.230 nan 0.000 0.466 8 I N 0.659 121.227 120.570 -0.003 0.000 2.377 8 I HA 0.471 4.641 4.170 0.000 0.000 0.293 8 I C -0.422 175.694 176.117 -0.002 0.000 0.987 8 I CA -0.627 60.671 61.300 -0.003 0.000 1.185 8 I CB 1.550 39.548 38.000 -0.003 0.000 1.341 8 I HN 0.042 nan 8.210 nan 0.000 0.455 9 A N 8.049 130.868 122.820 -0.002 0.000 2.304 9 A HA 0.779 5.099 4.320 0.000 0.000 0.314 9 A C -2.494 175.090 177.584 -0.001 0.000 1.187 9 A CA -1.224 50.813 52.037 -0.001 0.000 0.810 9 A CB 0.451 19.451 19.000 -0.001 0.000 1.183 9 A HN 0.484 nan 8.150 nan 0.000 0.487 10 P HA 0.335 nan 4.420 nan 0.000 0.291 10 P C 0.568 177.868 177.300 -0.000 0.000 1.340 10 P CA -0.240 62.860 63.100 -0.000 0.000 0.799 10 P CB 1.443 33.143 31.700 -0.000 0.000 0.917 11 V N 2.410 122.323 119.914 -0.000 0.000 2.407 11 V HA -0.023 4.097 4.120 0.000 0.000 0.245 11 V C 1.251 177.346 176.094 0.001 0.000 1.041 11 V CA 1.773 64.073 62.300 0.000 0.000 1.040 11 V CB -0.634 31.189 31.823 0.000 0.000 0.671 11 V HN 0.670 nan 8.190 nan 0.000 0.455 12 A N 0.570 123.391 122.820 0.001 0.000 2.294 12 A HA 0.302 4.622 4.320 0.000 0.000 0.316 12 A C 0.156 177.740 177.584 0.001 0.000 1.359 12 A CA -0.310 51.727 52.037 0.001 0.000 0.956 12 A CB -0.223 18.777 19.000 0.001 0.000 1.155 12 A HN 0.449 nan 8.150 nan 0.000 0.544 13 E N 2.226 122.427 120.200 0.001 0.000 2.383 13 E HA 0.086 4.436 4.350 0.000 0.000 0.257 13 E C -0.454 176.146 176.600 0.001 0.000 1.079 13 E CA 0.628 57.028 56.400 0.001 0.000 0.934 13 E CB 0.084 29.784 29.700 0.001 0.000 0.978 13 E HN 0.763 nan 8.360 nan 0.000 0.462 14 E N 3.027 123.227 120.200 0.001 0.000 7.495 14 E HA -0.140 4.210 4.350 0.000 0.000 0.210 14 E C -1.140 175.461 176.600 0.001 0.000 0.881 14 E CA -0.073 56.327 56.400 0.001 0.000 1.662 14 E CB -0.050 29.651 29.700 0.002 0.000 0.897 14 E HN 0.620 nan 8.360 nan 0.000 0.263 15 E N 1.867 122.068 120.200 0.001 0.000 2.349 15 E HA 0.667 5.017 4.350 0.000 0.000 0.265 15 E C -0.811 175.790 176.600 0.001 0.000 1.064 15 E CA 0.417 56.817 56.400 0.001 0.000 0.886 15 E CB 1.172 30.872 29.700 -0.000 0.000 1.036 15 E HN 0.684 nan 8.360 nan 0.000 0.413 16 A N 2.220 125.041 122.820 0.002 0.000 1.051 16 A HA 0.123 4.443 4.320 0.000 0.000 0.199 16 A C -0.425 177.161 177.584 0.003 0.000 0.940 16 A CA -0.271 51.768 52.037 0.003 0.000 0.628 16 A CB -0.485 18.517 19.000 0.004 0.000 0.521 16 A HN 0.544 nan 8.150 nan 0.000 0.327 17 T N 0.345 114.901 114.554 0.003 0.000 2.856 17 T HA 0.587 4.937 4.350 0.000 0.000 0.292 17 T C 0.398 175.101 174.700 0.005 0.000 0.980 17 T CA -0.223 61.880 62.100 0.004 0.000 1.091 17 T CB 0.860 69.730 68.868 0.003 0.000 0.936 17 T HN 1.432 nan 8.240 nan 0.000 0.503 18 V N 6.799 126.717 119.914 0.006 0.000 2.673 18 V HA 0.195 4.315 4.120 0.000 0.000 0.303 18 V C -1.272 174.827 176.094 0.008 0.000 1.046 18 V CA -1.222 61.083 62.300 0.008 0.000 1.126 18 V CB -0.402 31.425 31.823 0.007 0.000 0.934 18 V HN 0.893 nan 8.190 nan 0.000 0.487 19 P HA 0.089 nan 4.420 nan 0.000 0.267 19 P C -0.145 177.161 177.300 0.011 0.000 1.201 19 P CA 0.186 63.293 63.100 0.011 0.000 0.775 19 P CB 1.165 32.874 31.700 0.015 0.000 0.854 20 N N 0.609 119.315 118.700 0.010 0.000 2.428 20 N HA 0.068 4.808 4.740 0.000 0.000 0.128 20 N C -0.058 175.459 175.510 0.011 0.000 1.854 20 N CA -0.493 52.563 53.050 0.010 0.000 1.300 20 N CB 0.287 38.779 38.487 0.009 0.000 1.176 20 N HN 0.295 nan 8.380 nan 0.000 0.407 21 N N 2.233 120.939 118.700 0.010 0.000 2.623 21 N HA 0.005 4.745 4.740 0.000 0.000 0.263 21 N C -0.658 174.857 175.510 0.008 0.000 1.218 21 N CA 0.140 53.196 53.050 0.010 0.000 0.949 21 N CB 0.094 38.587 38.487 0.011 0.000 1.270 21 N HN 0.294 nan 8.380 nan 0.000 0.507 22 K N 1.415 121.819 120.400 0.007 0.000 2.437 22 K HA 0.038 4.358 4.320 0.000 0.000 0.277 22 K C -0.411 176.190 176.600 0.003 0.000 1.073 22 K CA 0.444 56.733 56.287 0.004 0.000 1.105 22 K CB 0.101 32.605 32.500 0.006 0.000 0.881 22 K HN 0.174 nan 8.250 nan 0.000 0.475 23 I N 3.437 124.006 120.570 -0.001 0.000 2.648 23 I HA 0.284 4.454 4.170 0.000 0.000 0.304 23 I C -0.000 176.110 176.117 -0.012 0.000 1.009 23 I CA -0.861 60.437 61.300 -0.003 0.000 1.114 23 I CB 2.375 40.374 38.000 -0.001 0.000 1.293 23 I HN 0.605 nan 8.210 nan 0.000 0.449 24 T N 3.851 118.397 114.554 -0.014 0.000 2.893 24 T HA 0.574 4.924 4.350 0.000 0.000 0.291 24 T C -0.965 173.718 174.700 -0.029 0.000 1.028 24 T CA -0.450 61.633 62.100 -0.027 0.000 0.995 24 T CB 2.181 71.034 68.868 -0.025 0.000 1.051 24 T HN 0.196 nan 8.240 nan 0.000 0.470 25 V N 3.023 122.912 119.914 -0.042 0.000 2.447 25 V HA 0.389 4.509 4.120 0.000 0.000 0.292 25 V C -0.338 175.722 176.094 -0.057 0.000 1.021 25 V CA -0.722 61.555 62.300 -0.038 0.000 0.850 25 V CB 1.881 33.686 31.823 -0.031 0.000 1.005 25 V HN 0.686 nan 8.190 nan 0.000 0.426 26 V N 5.251 125.137 119.914 -0.047 0.000 2.432 26 V HA 0.804 4.924 4.120 0.000 0.000 0.275 26 V C 0.691 176.762 176.094 -0.039 0.000 1.043 26 V CA 0.960 63.227 62.300 -0.054 0.000 0.925 26 V CB 0.955 32.768 31.823 -0.016 0.000 0.985 26 V HN 1.327 nan 8.190 nan 0.000 0.466 27 G N 4.049 112.815 108.800 -0.058 0.000 2.850 27 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 27 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 27 G C -0.467 174.401 174.900 -0.053 0.000 1.164 27 G CA -0.239 44.837 45.100 -0.040 0.000 0.826 27 G HN 1.941 nan 8.290 nan 0.000 0.586 28 V N 1.480 121.358 119.914 -0.060 0.000 2.666 28 V HA 0.799 4.919 4.120 0.000 0.000 0.306 28 V C 0.994 177.038 176.094 -0.083 0.000 1.156 28 V CA 0.956 63.215 62.300 -0.069 0.000 1.274 28 V CB 0.246 32.030 31.823 -0.065 0.000 1.536 28 V HN 1.928 nan 8.190 nan 0.000 0.640 29 G N 0.590 109.329 108.800 -0.102 0.000 2.829 29 G HA2 0.313 4.273 3.960 0.000 0.000 0.173 29 G HA3 0.313 4.273 3.960 0.000 0.000 0.173 29 G C 0.484 175.254 174.900 -0.216 0.000 1.476 29 G CA 0.073 45.084 45.100 -0.149 0.000 1.072 29 G HN 0.303 nan 8.290 nan 0.000 0.577 30 Q N -0.906 118.692 119.800 -0.337 0.000 2.050 30 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 30 Q C 2.887 178.656 176.000 -0.385 0.000 0.980 30 Q CA 1.314 56.819 55.803 -0.496 0.000 0.840 30 Q CB -0.915 27.300 28.738 -0.872 0.000 0.898 30 Q HN 0.272 nan 8.270 nan 0.000 0.424 31 V N 0.368 120.122 119.914 -0.267 0.000 2.346 31 V HA -0.101 4.019 4.120 0.000 0.000 0.244 31 V C 2.355 178.378 176.094 -0.119 0.000 1.037 31 V CA 1.601 63.794 62.300 -0.178 0.000 1.029 31 V CB -1.364 30.395 31.823 -0.107 0.000 0.663 31 V HN 0.419 nan 8.190 nan 0.000 0.454 32 G N 0.445 109.185 108.800 -0.100 0.000 2.672 32 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 32 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 32 G C 1.510 176.375 174.900 -0.057 0.000 1.238 32 G CA 1.769 46.829 45.100 -0.068 0.000 0.791 32 G HN 0.297 nan 8.290 nan 0.000 0.606 33 M N 1.308 120.864 119.600 -0.072 0.000 2.082 33 M HA -0.002 4.478 4.480 0.000 0.000 0.258 33 M C 2.987 179.297 176.300 0.016 0.000 1.069 33 M CA 1.151 56.433 55.300 -0.031 0.000 1.102 33 M CB -1.547 31.031 32.600 -0.036 0.000 1.336 33 M HN 0.340 nan 8.290 nan 0.000 0.404 34 A N -1.157 121.641 122.820 -0.036 0.000 1.972 34 A HA -0.161 4.159 4.320 0.000 0.000 0.219 34 A C 2.553 180.203 177.584 0.111 0.000 1.169 34 A CA 1.715 53.799 52.037 0.079 0.000 0.635 34 A CB -1.172 17.715 19.000 -0.189 0.000 0.810 34 A HN 0.576 nan 8.150 nan 0.000 0.446 35 C N -1.348 117.974 119.300 0.036 0.000 2.508 35 C HA 0.133 4.593 4.460 0.000 0.000 0.280 35 C C 3.299 178.318 174.990 0.048 0.000 1.262 35 C CA 0.673 59.716 59.018 0.042 0.000 1.706 35 C CB -1.290 26.458 27.740 0.013 0.000 2.078 35 C HN 0.725 nan 8.230 nan 0.000 0.480 36 A N 0.526 123.364 122.820 0.030 0.000 1.870 36 A HA -0.284 4.036 4.320 0.000 0.000 0.219 36 A C 1.974 179.590 177.584 0.053 0.000 1.224 36 A CA 2.402 54.457 52.037 0.030 0.000 0.650 36 A CB -0.944 18.064 19.000 0.014 0.000 0.836 36 A HN 0.482 nan 8.150 nan 0.000 0.454 37 I N 0.119 120.738 120.570 0.081 0.000 2.399 37 I HA -0.191 3.979 4.170 0.000 0.000 0.254 37 I C 2.308 178.477 176.117 0.086 0.000 1.146 37 I CA 2.003 63.360 61.300 0.095 0.000 1.412 37 I CB -0.181 37.904 38.000 0.143 0.000 1.076 37 I HN 0.265 nan 8.210 nan 0.000 0.432 38 S N -0.431 115.325 115.700 0.094 0.000 2.458 38 S HA 0.140 4.610 4.470 0.000 0.000 0.223 38 S C 1.988 176.622 174.600 0.057 0.000 1.019 38 S CA 0.528 58.776 58.200 0.079 0.000 0.937 38 S CB -0.108 63.153 63.200 0.102 0.000 0.788 38 S HN 0.413 nan 8.310 nan 0.000 0.511 39 I N 1.145 121.745 120.570 0.050 0.000 2.439 39 I HA -0.088 4.082 4.170 0.000 0.000 0.251 39 I C 1.821 177.960 176.117 0.036 0.000 1.139 39 I CA 0.998 62.320 61.300 0.037 0.000 1.438 39 I CB -0.115 37.901 38.000 0.027 0.000 1.085 39 I HN 0.241 nan 8.210 nan 0.000 0.427 40 L N -0.081 121.166 121.223 0.041 0.000 2.095 40 L HA 0.000 4.340 4.340 0.000 0.000 0.204 40 L C 2.490 179.387 176.870 0.046 0.000 1.080 40 L CA 1.233 56.098 54.840 0.041 0.000 0.759 40 L CB -0.749 41.337 42.059 0.046 0.000 0.914 40 L HN 0.229 nan 8.230 nan 0.000 0.439 41 G N -0.674 108.155 108.800 0.047 0.000 2.679 41 G HA2 -0.145 3.815 3.960 0.000 0.000 0.212 41 G HA3 -0.145 3.815 3.960 0.000 0.000 0.212 41 G C 1.482 176.404 174.900 0.037 0.000 1.137 41 G CA 0.174 45.300 45.100 0.043 0.000 0.787 41 G HN 0.245 nan 8.290 nan 0.000 0.534 42 K N 0.308 120.730 120.400 0.037 0.000 2.372 42 K HA 0.200 4.520 4.320 0.000 0.000 0.200 42 K C 0.717 177.336 176.600 0.031 0.000 1.022 42 K CA 0.175 56.482 56.287 0.033 0.000 1.125 42 K CB 0.464 32.985 32.500 0.036 0.000 0.855 42 K HN 0.113 nan 8.250 nan 0.000 0.524 43 S N 0.976 116.695 115.700 0.032 0.000 3.706 43 S HA -0.138 4.332 4.470 0.000 0.000 0.363 43 S C 0.583 175.198 174.600 0.024 0.000 0.999 43 S CA 0.279 58.495 58.200 0.028 0.000 1.143 43 S CB -1.597 61.619 63.200 0.028 0.000 0.902 43 S HN 0.375 nan 8.310 nan 0.000 0.476 44 L N -1.052 120.185 121.223 0.024 0.000 2.554 44 L HA 0.395 4.735 4.340 0.000 0.000 0.225 44 L C 0.984 177.864 176.870 0.017 0.000 1.104 44 L CA 0.856 55.708 54.840 0.021 0.000 0.866 44 L CB 0.069 42.142 42.059 0.022 0.000 1.047 44 L HN 0.600 nan 8.230 nan 0.000 0.468 45 A N -0.005 122.824 122.820 0.015 0.000 2.427 45 A HA 0.435 4.755 4.320 0.000 0.000 0.298 45 A C -0.518 177.071 177.584 0.009 0.000 1.036 45 A CA -0.532 51.512 52.037 0.011 0.000 0.701 45 A CB 1.021 20.026 19.000 0.009 0.000 1.250 45 A HN 0.167 nan 8.150 nan 0.000 0.412 46 D N 0.862 121.266 120.400 0.006 0.000 2.379 46 D HA 0.111 4.751 4.640 0.000 0.000 0.208 46 D C 0.281 176.581 176.300 0.000 0.000 1.065 46 D CA 0.461 54.463 54.000 0.004 0.000 0.848 46 D CB 0.501 41.304 40.800 0.005 0.000 0.949 46 D HN 0.542 nan 8.370 nan 0.000 0.509 47 E N 0.115 120.314 120.200 -0.001 0.000 2.302 47 E HA 0.317 4.667 4.350 0.000 0.000 0.263 47 E C -1.740 174.854 176.600 -0.010 0.000 0.897 47 E CA -0.884 55.512 56.400 -0.006 0.000 0.809 47 E CB 1.205 30.901 29.700 -0.006 0.000 1.270 47 E HN -0.016 nan 8.360 nan 0.000 0.410 48 L N 3.847 125.061 121.223 -0.014 0.000 2.281 48 L HA 0.621 4.961 4.340 0.000 0.000 0.285 48 L C -0.708 176.141 176.870 -0.034 0.000 1.074 48 L CA 0.011 54.839 54.840 -0.020 0.000 0.817 48 L CB 0.954 43.003 42.059 -0.016 0.000 1.168 48 L HN 0.597 nan 8.230 nan 0.000 0.434 49 A N 6.369 129.164 122.820 -0.043 0.000 2.324 49 A HA 0.753 5.073 4.320 0.000 0.000 0.330 49 A C -1.014 176.521 177.584 -0.081 0.000 1.165 49 A CA -0.599 51.398 52.037 -0.067 0.000 0.813 49 A CB 0.676 19.633 19.000 -0.072 0.000 1.197 49 A HN 0.704 nan 8.150 nan 0.000 0.484 50 L N 2.478 123.640 121.223 -0.103 0.000 2.346 50 L HA 0.672 5.012 4.340 0.000 0.000 0.276 50 L C -0.953 175.810 176.870 -0.178 0.000 1.006 50 L CA -0.903 53.867 54.840 -0.116 0.000 0.817 50 L CB 2.000 44.002 42.059 -0.094 0.000 1.272 50 L HN 0.530 nan 8.230 nan 0.000 0.421 51 V N 0.179 119.962 119.914 -0.219 0.000 2.789 51 V HA 0.753 4.873 4.120 0.000 0.000 0.311 51 V C -1.246 174.695 176.094 -0.256 0.000 1.073 51 V CA -0.611 61.477 62.300 -0.353 0.000 0.921 51 V CB 2.243 33.644 31.823 -0.703 0.000 1.009 51 V HN 0.800 nan 8.190 nan 0.000 0.426 52 D N 0.280 120.542 120.400 -0.230 0.000 2.785 52 D HA 0.317 4.957 4.640 0.000 0.000 0.239 52 D C 0.269 176.543 176.300 -0.043 0.000 1.142 52 D CA 0.037 53.977 54.000 -0.100 0.000 0.734 52 D CB 2.078 42.833 40.800 -0.074 0.000 1.820 52 D HN 0.563 nan 8.370 nan 0.000 0.461 53 V N 0.970 120.903 119.914 0.031 0.000 2.488 53 V HA 0.166 4.286 4.120 0.000 0.000 0.246 53 V C 1.414 177.526 176.094 0.031 0.000 1.046 53 V CA 0.857 63.202 62.300 0.076 0.000 1.053 53 V CB -0.669 31.238 31.823 0.140 0.000 0.679 53 V HN 0.544 nan 8.190 nan 0.000 0.458 54 L N 1.656 122.887 121.223 0.013 0.000 2.697 54 L HA 0.137 4.477 4.340 0.000 0.000 0.239 54 L C 1.802 178.664 176.870 -0.014 0.000 1.430 54 L CA 0.266 55.106 54.840 -0.001 0.000 1.193 54 L CB -1.294 40.762 42.059 -0.006 0.000 1.516 54 L HN 0.409 nan 8.230 nan 0.000 0.439 55 E N 0.356 120.547 120.200 -0.015 0.000 2.330 55 E HA -0.376 3.974 4.350 0.000 0.000 0.239 55 E C 1.234 177.819 176.600 -0.025 0.000 1.097 55 E CA 2.462 58.848 56.400 -0.024 0.000 1.031 55 E CB -0.041 29.650 29.700 -0.016 0.000 0.885 55 E HN 0.660 nan 8.360 nan 0.000 0.479 56 D N -0.219 120.171 120.400 -0.017 0.000 2.092 56 D HA -0.143 4.497 4.640 0.000 0.000 0.193 56 D C 1.882 178.170 176.300 -0.020 0.000 0.994 56 D CA 1.271 55.261 54.000 -0.016 0.000 0.828 56 D CB -0.060 40.734 40.800 -0.009 0.000 0.963 56 D HN 0.039 nan 8.370 nan 0.000 0.450 57 K N 0.143 120.530 120.400 -0.021 0.000 2.063 57 K HA -0.167 4.153 4.320 0.000 0.000 0.208 57 K C 2.162 178.741 176.600 -0.036 0.000 1.048 57 K CA 0.805 57.077 56.287 -0.026 0.000 0.928 57 K CB -0.360 32.123 32.500 -0.027 0.000 0.713 57 K HN 0.155 nan 8.250 nan 0.000 0.442 58 L N 1.865 123.063 121.223 -0.041 0.000 2.127 58 L HA -0.153 4.187 4.340 0.000 0.000 0.211 58 L C 2.193 179.030 176.870 -0.056 0.000 1.089 58 L CA 1.839 56.647 54.840 -0.054 0.000 0.757 58 L CB -0.354 41.666 42.059 -0.065 0.000 0.899 58 L HN 0.092 nan 8.230 nan 0.000 0.434 59 K N -1.124 119.248 120.400 -0.047 0.000 2.366 59 K HA -0.009 4.311 4.320 0.000 0.000 0.198 59 K C 1.818 178.388 176.600 -0.050 0.000 1.044 59 K CA 0.785 57.044 56.287 -0.047 0.000 0.973 59 K CB -0.181 32.298 32.500 -0.036 0.000 0.767 59 K HN 0.514 nan 8.250 nan 0.000 0.475 60 G N 0.625 109.398 108.800 -0.043 0.000 2.411 60 G HA2 -0.141 3.819 3.960 0.000 0.000 0.213 60 G HA3 -0.141 3.819 3.960 0.000 0.000 0.213 60 G C 1.142 176.006 174.900 -0.059 0.000 1.166 60 G CA 0.056 45.130 45.100 -0.044 0.000 0.802 60 G HN 0.228 nan 8.290 nan 0.000 0.533 61 E N 0.156 120.325 120.200 -0.052 0.000 2.208 61 E HA -0.045 4.305 4.350 0.000 0.000 0.193 61 E C 2.261 178.821 176.600 -0.068 0.000 0.988 61 E CA 0.277 56.646 56.400 -0.051 0.000 0.828 61 E CB -0.227 29.446 29.700 -0.045 0.000 0.763 61 E HN 0.444 nan 8.360 nan 0.000 0.478 62 M N -0.105 119.449 119.600 -0.077 0.000 2.117 62 M HA -0.146 4.334 4.480 0.000 0.000 0.262 62 M C 2.137 178.360 176.300 -0.128 0.000 1.065 62 M CA 1.355 56.603 55.300 -0.086 0.000 1.114 62 M CB 0.021 32.575 32.600 -0.078 0.000 1.361 62 M HN 0.088 nan 8.290 nan 0.000 0.408 63 M N -0.641 118.856 119.600 -0.171 0.000 2.248 63 M HA -0.151 4.329 4.480 0.000 0.000 0.265 63 M C 1.597 177.556 176.300 -0.568 0.000 1.079 63 M CA 1.389 56.489 55.300 -0.332 0.000 1.150 63 M CB -0.407 32.041 32.600 -0.253 0.000 1.366 63 M HN 0.195 nan 8.290 nan 0.000 0.433 64 D N 0.637 120.856 120.400 -0.303 0.000 2.178 64 D HA -0.119 4.521 4.640 0.000 0.000 0.201 64 D C 1.876 178.115 176.300 -0.102 0.000 0.980 64 D CA 1.203 55.102 54.000 -0.169 0.000 0.842 64 D CB 0.015 40.790 40.800 -0.041 0.000 0.948 64 D HN 0.277 nan 8.370 nan 0.000 0.472 65 L N -0.317 120.848 121.223 -0.097 0.000 2.109 65 L HA -0.076 4.264 4.340 0.000 0.000 0.207 65 L C 2.532 179.374 176.870 -0.046 0.000 1.086 65 L CA 0.765 55.582 54.840 -0.038 0.000 0.760 65 L CB -0.290 41.750 42.059 -0.032 0.000 0.910 65 L HN 0.059 nan 8.230 nan 0.000 0.437 66 Q N -0.806 118.920 119.800 -0.124 0.000 2.167 66 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 66 Q C 1.953 177.959 176.000 0.011 0.000 0.970 66 Q CA 1.219 56.976 55.803 -0.077 0.000 0.855 66 Q CB 0.016 28.692 28.738 -0.103 0.000 0.911 66 Q HN 0.618 nan 8.270 nan 0.000 0.438 67 H N -2.025 117.051 119.070 0.010 0.000 2.495 67 H HA 0.005 4.561 4.556 0.000 0.000 0.287 67 H C 1.623 176.958 175.328 0.011 0.000 1.033 67 H CA 0.366 56.419 56.048 0.009 0.000 1.307 67 H CB 0.218 30.001 29.762 0.034 0.000 1.401 67 H HN 0.280 nan 8.280 nan 0.000 0.555 68 G N -0.485 108.413 108.800 0.162 0.000 3.124 68 G HA2 -0.076 3.884 3.960 0.000 0.000 0.212 68 G HA3 -0.076 3.884 3.960 0.000 0.000 0.212 68 G C 1.269 176.185 174.900 0.027 0.000 1.181 68 G CA 0.074 45.306 45.100 0.220 0.000 0.803 68 G HN 0.207 nan 8.290 nan 0.000 0.529 69 S N 0.560 116.215 115.700 -0.076 0.000 2.344 69 S HA -0.156 4.314 4.470 0.000 0.000 0.217 69 S C 2.198 176.675 174.600 -0.206 0.000 1.033 69 S CA 1.040 59.185 58.200 -0.091 0.000 1.017 69 S CB -0.393 62.768 63.200 -0.066 0.000 0.941 69 S HN 0.287 nan 8.310 nan 0.000 0.430 70 L N 1.289 122.284 121.223 -0.380 0.000 2.251 70 L HA -0.245 4.095 4.340 0.000 0.000 0.226 70 L C 1.456 178.078 176.870 -0.414 0.000 1.103 70 L CA 1.956 56.490 54.840 -0.510 0.000 0.827 70 L CB -0.943 40.609 42.059 -0.845 0.000 0.907 70 L HN 0.438 nan 8.230 nan 0.000 0.449 71 F N -1.669 118.290 119.950 0.016 0.000 2.731 71 F HA 0.226 4.753 4.527 0.000 0.000 0.304 71 F C 0.920 176.727 175.800 0.012 0.000 1.133 71 F CA -0.548 57.459 58.000 0.013 0.000 1.380 71 F CB -0.203 38.806 39.000 0.014 0.000 1.079 71 F HN -0.011 nan 8.300 nan 0.000 0.550 72 L N -0.866 120.418 121.223 0.101 0.000 2.170 72 L HA 0.458 4.798 4.340 0.000 0.000 0.247 72 L C -0.068 176.824 176.870 0.036 0.000 1.078 72 L CA -0.898 53.988 54.840 0.077 0.000 0.936 72 L CB 1.464 43.564 42.059 0.070 0.000 1.528 72 L HN -0.194 nan 8.230 nan 0.000 0.455 73 Q N -0.171 119.647 119.800 0.030 0.000 2.248 73 Q HA 0.256 4.596 4.340 0.000 0.000 0.324 73 Q C -1.269 174.739 176.000 0.014 0.000 0.867 73 Q CA -0.028 55.786 55.803 0.018 0.000 1.101 73 Q CB 1.561 30.313 28.738 0.022 0.000 1.328 73 Q HN 0.510 nan 8.270 nan 0.000 0.408 74 T N 1.084 115.644 114.554 0.010 0.000 3.141 74 T HA 0.220 4.570 4.350 0.000 0.000 0.377 74 T C -2.213 172.486 174.700 -0.001 0.000 1.258 74 T CA -0.978 61.126 62.100 0.007 0.000 1.263 74 T CB 1.270 70.145 68.868 0.012 0.000 1.066 74 T HN 0.004 nan 8.240 nan 0.000 0.546 75 P HA 0.102 nan 4.420 nan 0.000 0.233 75 P C 0.179 177.473 177.300 -0.010 0.000 1.167 75 P CA 0.584 63.679 63.100 -0.008 0.000 0.770 75 P CB 0.411 32.107 31.700 -0.006 0.000 0.837 76 K N 0.624 121.018 120.400 -0.010 0.000 2.637 76 K HA 0.352 4.672 4.320 0.000 0.000 0.248 76 K C -1.250 175.340 176.600 -0.017 0.000 0.971 76 K CA -0.469 55.810 56.287 -0.013 0.000 0.858 76 K CB 1.085 33.578 32.500 -0.011 0.000 1.170 76 K HN -0.073 nan 8.250 nan 0.000 0.443 77 I N 4.881 125.438 120.570 -0.022 0.000 2.377 77 I HA 0.379 4.549 4.170 0.000 0.000 0.293 77 I C -0.185 175.909 176.117 -0.038 0.000 0.987 77 I CA -1.121 60.161 61.300 -0.029 0.000 1.185 77 I CB 1.719 39.700 38.000 -0.032 0.000 1.341 77 I HN 0.256 nan 8.210 nan 0.000 0.455 78 V N 2.725 122.611 119.914 -0.046 0.000 2.971 78 V HA 0.983 5.103 4.120 0.000 0.000 0.309 78 V C -0.669 175.381 176.094 -0.072 0.000 1.130 78 V CA -0.650 61.617 62.300 -0.055 0.000 0.964 78 V CB 1.646 33.438 31.823 -0.051 0.000 1.029 78 V HN 0.830 nan 8.190 nan 0.000 0.427 79 A N 2.149 124.922 122.820 -0.078 0.000 2.455 79 A HA 0.938 5.258 4.320 0.000 0.000 0.300 79 A C -1.280 176.243 177.584 -0.102 0.000 1.040 79 A CA -0.174 51.804 52.037 -0.098 0.000 0.697 79 A CB 1.943 20.890 19.000 -0.090 0.000 1.265 79 A HN 1.286 nan 8.150 nan 0.000 0.407 80 D N -0.044 120.275 120.400 -0.135 0.000 2.653 80 D HA 0.303 4.943 4.640 0.000 0.000 0.258 80 D C 0.490 176.681 176.300 -0.182 0.000 1.252 80 D CA -0.204 53.718 54.000 -0.131 0.000 0.777 80 D CB 1.292 42.020 40.800 -0.121 0.000 1.339 80 D HN 0.415 nan 8.370 nan 0.000 0.422 81 K N 0.917 121.238 120.400 -0.132 0.000 2.314 81 K HA 0.061 4.381 4.320 0.000 0.000 0.198 81 K C -0.108 176.426 176.600 -0.109 0.000 1.045 81 K CA 0.198 56.414 56.287 -0.118 0.000 0.988 81 K CB 0.178 32.661 32.500 -0.028 0.000 0.783 81 K HN 0.292 nan 8.250 nan 0.000 0.484 82 D N 0.425 120.763 120.400 -0.104 0.000 2.312 82 D HA 0.010 4.650 4.640 0.000 0.000 0.252 82 D C -0.095 176.066 176.300 -0.231 0.000 1.150 82 D CA -0.396 53.556 54.000 -0.080 0.000 0.870 82 D CB 0.585 41.341 40.800 -0.072 0.000 1.153 82 D HN 0.100 nan 8.370 nan 0.000 0.457 83 Y N 1.614 121.717 120.300 -0.329 0.000 2.688 83 Y HA -0.121 4.429 4.550 0.000 0.000 0.311 83 Y C 2.441 177.865 175.900 -0.793 0.000 1.185 83 Y CA 0.673 58.517 58.100 -0.427 0.000 1.336 83 Y CB -0.518 37.760 38.460 -0.303 0.000 1.015 83 Y HN 0.423 nan 8.280 nan 0.000 0.522 84 S N -0.883 114.327 115.700 -0.816 0.000 2.387 84 S HA -0.224 4.246 4.470 0.000 0.000 0.230 84 S C 2.044 176.475 174.600 -0.281 0.000 1.035 84 S CA 1.491 59.258 58.200 -0.723 0.000 1.014 84 S CB -1.402 61.603 63.200 -0.326 0.000 0.836 84 S HN 0.379 nan 8.310 nan 0.000 0.466 85 V N 1.156 120.934 119.914 -0.226 0.000 3.078 85 V HA 0.020 4.140 4.120 0.000 0.000 0.265 85 V C 1.956 177.989 176.094 -0.101 0.000 1.122 85 V CA 1.438 63.656 62.300 -0.136 0.000 1.141 85 V CB -2.019 29.720 31.823 -0.140 0.000 0.735 85 V HN 0.774 nan 8.190 nan 0.000 0.498 86 T N -1.363 113.129 114.554 -0.104 0.000 3.287 86 T HA 0.705 5.055 4.350 0.000 0.000 0.253 86 T C 0.477 175.212 174.700 0.059 0.000 0.975 86 T CA 0.267 62.355 62.100 -0.021 0.000 0.912 86 T CB -0.265 68.608 68.868 0.008 0.000 1.071 86 T HN 0.828 nan 8.240 nan 0.000 0.578 87 A N 1.822 124.685 122.820 0.071 0.000 2.313 87 A HA 0.507 4.827 4.320 0.000 0.000 0.261 87 A C 0.710 178.339 177.584 0.076 0.000 1.090 87 A CA -0.797 51.323 52.037 0.139 0.000 0.807 87 A CB -0.104 18.992 19.000 0.161 0.000 1.055 87 A HN 0.606 nan 8.150 nan 0.000 0.492 88 N N 0.238 118.979 118.700 0.068 0.000 2.691 88 N HA -0.136 4.604 4.740 0.000 0.000 0.277 88 N C -0.406 175.123 175.510 0.032 0.000 1.029 88 N CA 1.272 54.346 53.050 0.041 0.000 0.798 88 N CB -1.186 37.322 38.487 0.034 0.000 0.922 88 N HN 0.500 nan 8.380 nan 0.000 0.562 89 S N -0.206 115.514 115.700 0.033 0.000 2.681 89 S HA 0.431 4.901 4.470 0.000 0.000 0.299 89 S C 1.289 175.900 174.600 0.018 0.000 1.113 89 S CA -0.762 57.452 58.200 0.022 0.000 1.013 89 S CB 2.914 66.128 63.200 0.023 0.000 1.076 89 S HN 0.418 nan 8.310 nan 0.000 0.534 90 K N 0.205 120.613 120.400 0.013 0.000 2.403 90 K HA 0.428 4.748 4.320 0.000 0.000 0.199 90 K C -0.487 176.119 176.600 0.010 0.000 1.199 90 K CA 0.442 56.737 56.287 0.014 0.000 0.924 90 K CB 0.414 32.922 32.500 0.014 0.000 1.137 90 K HN 0.536 nan 8.250 nan 0.000 0.510 91 I N 1.586 122.159 120.570 0.005 0.000 2.619 91 I HA 0.268 4.438 4.170 0.000 0.000 0.292 91 I C -1.272 174.842 176.117 -0.005 0.000 1.100 91 I CA -1.141 60.159 61.300 0.000 0.000 1.043 91 I CB 2.493 40.493 38.000 0.000 0.000 1.239 91 I HN -0.308 nan 8.210 nan 0.000 0.420 92 V N 6.287 126.194 119.914 -0.011 0.000 2.525 92 V HA 0.383 4.503 4.120 0.000 0.000 0.299 92 V C -0.230 175.849 176.094 -0.026 0.000 1.034 92 V CA -0.699 61.590 62.300 -0.018 0.000 0.863 92 V CB 2.217 34.028 31.823 -0.021 0.000 0.999 92 V HN 0.396 nan 8.190 nan 0.000 0.423 93 V N 5.399 125.299 119.914 -0.023 0.000 2.439 93 V HA 0.454 4.574 4.120 0.000 0.000 0.282 93 V C -0.100 175.979 176.094 -0.025 0.000 1.039 93 V CA -0.528 61.760 62.300 -0.019 0.000 0.913 93 V CB 1.895 33.712 31.823 -0.010 0.000 0.983 93 V HN 0.635 nan 8.190 nan 0.000 0.460 94 V N 3.995 123.898 119.914 -0.019 0.000 2.313 94 V HA 0.351 4.471 4.120 0.000 0.000 0.278 94 V C 0.858 177.000 176.094 0.079 0.000 1.017 94 V CA 0.106 62.393 62.300 -0.023 0.000 0.823 94 V CB 0.792 32.502 31.823 -0.188 0.000 1.010 94 V HN 1.047 nan 8.190 nan 0.000 0.443 95 T N 0.565 115.157 114.554 0.063 0.000 2.975 95 T HA 0.382 4.732 4.350 0.000 0.000 0.257 95 T C 0.906 175.658 174.700 0.087 0.000 1.003 95 T CA 0.516 62.657 62.100 0.068 0.000 0.932 95 T CB 0.478 69.352 68.868 0.011 0.000 1.087 95 T HN 0.808 nan 8.240 nan 0.000 0.512 96 A N 0.746 123.631 122.820 0.107 0.000 2.507 96 A HA 0.633 4.953 4.320 0.000 0.000 0.235 96 A C 1.100 178.781 177.584 0.161 0.000 1.070 96 A CA 0.589 52.695 52.037 0.116 0.000 0.768 96 A CB -0.744 18.332 19.000 0.125 0.000 1.011 96 A HN 1.469 nan 8.150 nan 0.000 0.502 97 G N -1.043 107.822 108.800 0.107 0.000 2.332 97 G HA2 0.519 4.479 3.960 0.000 0.000 0.265 97 G HA3 0.519 4.479 3.960 0.000 0.000 0.265 97 G C -0.440 174.485 174.900 0.042 0.000 1.329 97 G CA 0.324 45.475 45.100 0.085 0.000 0.949 97 G HN 2.261 nan 8.290 nan 0.000 0.476 98 V N -1.950 117.978 119.914 0.022 0.000 3.158 98 V HA 1.062 5.182 4.120 0.000 0.000 0.315 98 V C -0.214 175.881 176.094 0.002 0.000 1.148 98 V CA -0.413 61.894 62.300 0.011 0.000 1.042 98 V CB 1.614 33.443 31.823 0.011 0.000 1.101 98 V HN 1.630 nan 8.190 nan 0.000 0.448 99 R N 0.251 120.752 120.500 0.002 0.000 2.799 99 R HA 0.628 4.968 4.340 0.000 0.000 0.270 99 R C -1.147 175.156 176.300 0.004 0.000 1.010 99 R CA -1.005 55.096 56.100 0.001 0.000 0.916 99 R CB 1.259 31.561 30.300 0.005 0.000 1.228 99 R HN 0.686 nan 8.270 nan 0.000 0.469 100 Q N 1.837 121.635 119.800 -0.004 0.000 2.286 100 Q HA 0.023 4.363 4.340 0.000 0.000 0.290 100 Q C -0.373 175.636 176.000 0.016 0.000 1.049 100 Q CA 0.190 55.992 55.803 -0.001 0.000 0.923 100 Q CB 0.513 29.230 28.738 -0.036 0.000 1.183 100 Q HN 0.283 nan 8.270 nan 0.000 0.383 101 Q N 1.720 121.536 119.800 0.026 0.000 2.368 101 Q HA 0.039 4.379 4.340 0.000 0.000 0.237 101 Q C -0.255 175.773 176.000 0.046 0.000 0.987 101 Q CA -0.239 55.585 55.803 0.034 0.000 0.896 101 Q CB 0.495 29.252 28.738 0.032 0.000 1.241 101 Q HN 0.627 nan 8.270 nan 0.000 0.485 102 E N -0.236 119.993 120.200 0.048 0.000 2.708 102 E HA -0.045 4.305 4.350 0.000 0.000 0.260 102 E C 0.678 177.331 176.600 0.087 0.000 0.937 102 E CA 1.097 57.537 56.400 0.066 0.000 0.953 102 E CB -0.068 29.661 29.700 0.048 0.000 0.915 102 E HN 0.762 nan 8.360 nan 0.000 0.487 103 G N 3.856 112.744 108.800 0.147 0.000 2.579 103 G HA2 -0.378 3.582 3.960 0.000 0.000 0.222 103 G HA3 -0.378 3.582 3.960 0.000 0.000 0.222 103 G C 0.271 175.289 174.900 0.196 0.000 1.201 103 G CA 0.211 45.398 45.100 0.145 0.000 0.710 103 G HN 0.692 nan 8.290 nan 0.000 0.516 104 E N 1.680 121.962 120.200 0.137 0.000 2.653 104 E HA 0.379 4.730 4.350 0.000 0.000 0.264 104 E C 0.321 177.036 176.600 0.192 0.000 0.949 104 E CA 0.668 57.137 56.400 0.115 0.000 0.953 104 E CB 0.231 29.965 29.700 0.057 0.000 0.925 104 E HN 0.372 nan 8.360 nan 0.000 0.475 105 S N 2.638 118.441 115.700 0.172 0.000 2.651 105 S HA 0.261 4.731 4.470 0.000 0.000 0.291 105 S C 0.845 175.486 174.600 0.069 0.000 1.141 105 S CA -0.800 57.515 58.200 0.192 0.000 1.027 105 S CB 1.415 64.727 63.200 0.187 0.000 1.043 105 S HN 0.510 nan 8.310 nan 0.000 0.530 106 R N 0.533 121.053 120.500 0.033 0.000 2.241 106 R HA 0.051 4.391 4.340 0.000 0.000 0.224 106 R C 1.174 177.482 176.300 0.014 0.000 1.101 106 R CA 0.742 56.845 56.100 0.005 0.000 0.995 106 R CB -0.241 30.059 30.300 0.000 0.000 0.870 106 R HN 0.491 nan 8.270 nan 0.000 0.463 107 L N 0.095 121.333 121.223 0.025 0.000 2.478 107 L HA -0.050 4.290 4.340 0.000 0.000 0.223 107 L C 1.174 178.047 176.870 0.006 0.000 1.140 107 L CA 0.961 55.809 54.840 0.013 0.000 0.842 107 L CB -0.742 41.328 42.059 0.018 0.000 0.953 107 L HN 0.222 nan 8.230 nan 0.000 0.452 108 N N -0.272 118.435 118.700 0.013 0.000 2.626 108 N HA -0.087 4.653 4.740 0.000 0.000 0.193 108 N C 1.520 177.029 175.510 -0.001 0.000 1.213 108 N CA 0.334 53.390 53.050 0.009 0.000 0.914 108 N CB 0.253 38.752 38.487 0.019 0.000 0.994 108 N HN 0.323 nan 8.380 nan 0.000 0.447 109 L N -2.227 118.990 121.223 -0.011 0.000 2.586 109 L HA 0.113 4.453 4.340 0.000 0.000 0.204 109 L C 2.013 178.861 176.870 -0.037 0.000 1.053 109 L CA 0.047 54.874 54.840 -0.022 0.000 0.856 109 L CB -0.716 41.327 42.059 -0.027 0.000 1.192 109 L HN -0.014 nan 8.230 nan 0.000 0.484 110 V N 0.761 120.647 119.914 -0.046 0.000 2.277 110 V HA -0.522 3.598 4.120 0.000 0.000 0.256 110 V C 2.252 178.322 176.094 -0.040 0.000 1.069 110 V CA 3.083 65.350 62.300 -0.055 0.000 1.096 110 V CB -0.537 31.262 31.823 -0.040 0.000 0.741 110 V HN 0.714 nan 8.190 nan 0.000 0.470 111 Q N -0.397 119.389 119.800 -0.024 0.000 1.943 111 Q HA -0.321 4.019 4.340 0.000 0.000 0.213 111 Q C 2.413 178.408 176.000 -0.007 0.000 1.017 111 Q CA 3.227 59.023 55.803 -0.012 0.000 0.874 111 Q CB -0.390 28.343 28.738 -0.010 0.000 0.960 111 Q HN 0.735 nan 8.270 nan 0.000 0.417 112 R N -0.339 120.157 120.500 -0.007 0.000 2.083 112 R HA -0.128 4.212 4.340 0.000 0.000 0.237 112 R C 2.221 178.527 176.300 0.010 0.000 1.137 112 R CA 1.921 58.024 56.100 0.005 0.000 0.951 112 R CB -0.331 29.972 30.300 0.006 0.000 0.851 112 R HN 0.451 nan 8.270 nan 0.000 0.434 113 N N -0.536 118.152 118.700 -0.021 0.000 2.058 113 N HA -0.146 4.594 4.740 0.000 0.000 0.191 113 N C 1.659 177.139 175.510 -0.051 0.000 1.037 113 N CA 1.233 54.249 53.050 -0.055 0.000 0.848 113 N CB 0.040 38.438 38.487 -0.150 0.000 1.021 113 N HN -0.041 nan 8.380 nan 0.000 0.422 114 V N 1.619 121.499 119.914 -0.057 0.000 2.546 114 V HA -0.209 3.911 4.120 0.000 0.000 0.254 114 V C 1.686 177.831 176.094 0.085 0.000 1.076 114 V CA 1.371 63.676 62.300 0.008 0.000 1.087 114 V CB -0.599 31.238 31.823 0.022 0.000 0.674 114 V HN 0.372 nan 8.190 nan 0.000 0.470 115 N N -0.230 118.511 118.700 0.069 0.000 2.331 115 N HA -0.086 4.654 4.740 0.000 0.000 0.180 115 N C 1.613 177.218 175.510 0.159 0.000 1.019 115 N CA 0.934 54.038 53.050 0.089 0.000 0.881 115 N CB -0.137 38.382 38.487 0.054 0.000 0.972 115 N HN 0.344 nan 8.380 nan 0.000 0.435 116 V N 0.260 120.283 119.914 0.181 0.000 2.244 116 V HA -0.176 3.944 4.120 0.000 0.000 0.244 116 V C 1.839 178.175 176.094 0.402 0.000 1.042 116 V CA 1.305 63.775 62.300 0.284 0.000 1.006 116 V CB -0.622 31.353 31.823 0.253 0.000 0.641 116 V HN 0.126 nan 8.190 nan 0.000 0.446 117 F N 0.692 120.686 119.950 0.072 0.000 2.134 117 F HA -0.097 4.430 4.527 0.000 0.000 0.299 117 F C 2.370 178.197 175.800 0.046 0.000 1.097 117 F CA 1.047 59.072 58.000 0.042 0.000 1.264 117 F CB -0.882 38.144 39.000 0.043 0.000 1.001 117 F HN 0.099 nan 8.300 nan 0.000 0.479 118 K N -0.950 119.606 120.400 0.260 0.000 2.228 118 K HA -0.242 4.078 4.320 0.000 0.000 0.205 118 K C 2.064 178.764 176.600 0.167 0.000 1.045 118 K CA 1.323 57.705 56.287 0.158 0.000 0.931 118 K CB -0.474 32.090 32.500 0.108 0.000 0.727 118 K HN 0.207 nan 8.250 nan 0.000 0.458 119 F N 1.278 121.237 119.950 0.015 0.000 2.123 119 F HA -0.019 4.508 4.527 0.000 0.000 0.289 119 F C 1.786 177.516 175.800 -0.117 0.000 1.099 119 F CA 0.978 58.959 58.000 -0.031 0.000 1.234 119 F CB -0.618 38.388 39.000 0.010 0.000 1.034 119 F HN -0.172 nan 8.300 nan 0.000 0.479 120 I N 0.315 120.662 120.570 -0.372 0.000 2.206 120 I HA -0.246 3.924 4.170 0.000 0.000 0.239 120 I C 2.514 178.272 176.117 -0.599 0.000 1.078 120 I CA 0.765 61.568 61.300 -0.828 0.000 1.367 120 I CB -0.524 37.158 38.000 -0.530 0.000 1.078 120 I HN 0.053 nan 8.210 nan 0.000 0.413 121 I N 1.149 121.496 120.570 -0.372 0.000 2.143 121 I HA -0.247 3.923 4.170 0.000 0.000 0.245 121 I C -0.120 175.859 176.117 -0.229 0.000 1.068 121 I CA 2.271 63.390 61.300 -0.302 0.000 1.326 121 I CB -2.734 35.141 38.000 -0.209 0.000 1.028 121 I HN 0.152 nan 8.210 nan 0.000 0.412 122 P HA -0.199 nan 4.420 nan 0.000 0.214 122 P C 1.679 178.869 177.300 -0.183 0.000 1.169 122 P CA 1.554 64.571 63.100 -0.138 0.000 0.908 122 P CB -0.223 31.421 31.700 -0.093 0.000 0.791 123 Q N -0.984 118.618 119.800 -0.330 0.000 2.234 123 Q HA -0.132 4.208 4.340 0.000 0.000 0.206 123 Q C 2.258 178.130 176.000 -0.212 0.000 0.980 123 Q CA 1.138 56.730 55.803 -0.352 0.000 0.869 123 Q CB -0.879 27.326 28.738 -0.888 0.000 0.912 123 Q HN 0.394 nan 8.270 nan 0.000 0.436 124 I N 0.508 120.917 120.570 -0.268 0.000 2.072 124 I HA -0.244 3.926 4.170 0.000 0.000 0.235 124 I C 2.408 178.515 176.117 -0.016 0.000 1.058 124 I CA 1.394 62.652 61.300 -0.070 0.000 1.320 124 I CB -0.758 37.178 38.000 -0.107 0.000 1.047 124 I HN 0.079 nan 8.210 nan 0.000 0.397 125 V N -0.520 119.356 119.914 -0.063 0.000 2.828 125 V HA -0.259 3.861 4.120 0.000 0.000 0.260 125 V C 2.280 178.338 176.094 -0.060 0.000 1.101 125 V CA 1.900 64.170 62.300 -0.051 0.000 1.123 125 V CB -0.941 30.846 31.823 -0.060 0.000 0.704 125 V HN 0.460 nan 8.190 nan 0.000 0.493 126 K N -0.722 119.639 120.400 -0.065 0.000 2.044 126 K HA -0.075 4.245 4.320 0.000 0.000 0.204 126 K C 1.889 178.309 176.600 -0.302 0.000 1.049 126 K CA 1.700 57.883 56.287 -0.173 0.000 0.945 126 K CB -0.223 32.171 32.500 -0.176 0.000 0.724 126 K HN 0.578 nan 8.250 nan 0.000 0.440 127 Y N -0.377 119.911 120.300 -0.020 0.000 2.500 127 Y HA 0.205 4.755 4.550 0.000 0.000 0.270 127 Y C 0.248 176.148 175.900 0.001 0.000 1.134 127 Y CA -0.032 58.071 58.100 0.003 0.000 1.293 127 Y CB 1.182 39.662 38.460 0.033 0.000 1.063 127 Y HN -0.141 nan 8.280 nan 0.000 0.534 128 S N -0.193 115.561 115.700 0.089 0.000 2.777 128 S HA 0.174 4.644 4.470 0.000 0.000 0.140 128 S C -2.396 172.214 174.600 0.016 0.000 1.233 128 S CA -0.640 57.594 58.200 0.057 0.000 1.157 128 S CB 0.549 63.793 63.200 0.073 0.000 1.600 128 S HN -0.015 nan 8.310 nan 0.000 0.432 129 P HA 0.166 nan 4.420 nan 0.000 0.235 129 P C -0.143 177.152 177.300 -0.009 0.000 1.177 129 P CA 0.500 63.590 63.100 -0.017 0.000 0.785 129 P CB 0.099 31.782 31.700 -0.030 0.000 0.885 130 D N 0.385 120.786 120.400 0.001 0.000 3.139 130 D HA 0.131 4.771 4.640 0.000 0.000 0.268 130 D C 0.077 176.384 176.300 0.012 0.000 1.322 130 D CA -0.041 53.964 54.000 0.009 0.000 0.940 130 D CB 0.074 40.883 40.800 0.015 0.000 1.050 130 D HN 0.186 nan 8.370 nan 0.000 0.503 131 C N -0.199 119.102 119.300 0.002 0.000 2.971 131 C HA 0.639 5.099 4.460 0.000 0.000 0.310 131 C C -0.712 174.275 174.990 -0.005 0.000 1.285 131 C CA -0.797 58.223 59.018 0.003 0.000 1.593 131 C CB 1.471 29.212 27.740 0.001 0.000 2.076 131 C HN 0.144 nan 8.230 nan 0.000 0.472 132 I N 2.774 123.345 120.570 0.002 0.000 2.440 132 I HA 0.443 4.613 4.170 0.000 0.000 0.294 132 I C 0.114 176.225 176.117 -0.009 0.000 0.995 132 I CA -0.741 60.558 61.300 -0.001 0.000 1.306 132 I CB 1.058 39.066 38.000 0.013 0.000 1.407 132 I HN 0.634 nan 8.210 nan 0.000 0.501 133 I N 6.532 127.094 120.570 -0.013 0.000 2.411 133 I HA 0.370 4.540 4.170 0.000 0.000 0.284 133 I C -0.148 175.962 176.117 -0.012 0.000 1.012 133 I CA -0.472 60.813 61.300 -0.025 0.000 1.119 133 I CB 1.685 39.659 38.000 -0.045 0.000 1.261 133 I HN 0.351 nan 8.210 nan 0.000 0.448 134 I N 6.598 127.161 120.570 -0.011 0.000 2.428 134 I HA 0.258 4.428 4.170 0.000 0.000 0.289 134 I C -0.185 175.938 176.117 0.010 0.000 1.019 134 I CA -0.490 60.810 61.300 0.001 0.000 1.351 134 I CB 1.720 39.717 38.000 -0.005 0.000 1.412 134 I HN 0.190 nan 8.210 nan 0.000 0.513 135 V N 7.385 127.324 119.914 0.041 0.000 2.417 135 V HA 0.233 4.353 4.120 0.000 0.000 0.291 135 V C 0.455 176.605 176.094 0.093 0.000 1.024 135 V CA -0.140 62.221 62.300 0.101 0.000 0.861 135 V CB 1.869 33.792 31.823 0.167 0.000 0.985 135 V HN 0.636 nan 8.190 nan 0.000 0.436 136 V N 2.581 122.563 119.914 0.113 0.000 3.219 136 V HA 0.078 4.198 4.120 0.000 0.000 0.240 136 V C 1.034 177.175 176.094 0.078 0.000 1.222 136 V CA 0.269 62.606 62.300 0.062 0.000 1.181 136 V CB 0.745 32.585 31.823 0.030 0.000 0.941 136 V HN 0.805 nan 8.190 nan 0.000 0.471 137 S N 1.709 117.496 115.700 0.146 0.000 2.558 137 S HA 0.039 4.509 4.470 0.000 0.000 0.287 137 S C -0.014 174.585 174.600 -0.002 0.000 1.321 137 S CA 0.164 58.417 58.200 0.089 0.000 1.048 137 S CB 0.028 63.324 63.200 0.159 0.000 0.844 137 S HN 0.562 nan 8.310 nan 0.000 0.512 138 N N 2.410 121.096 118.700 -0.024 0.000 2.508 138 N HA 0.363 5.103 4.740 0.000 0.000 0.285 138 N C -2.667 172.785 175.510 -0.097 0.000 1.144 138 N CA -1.705 51.329 53.050 -0.027 0.000 0.978 138 N CB 0.758 39.249 38.487 0.007 0.000 1.180 138 N HN 0.376 nan 8.380 nan 0.000 0.484 139 P HA 0.011 nan 4.420 nan 0.000 0.279 139 P C 0.121 177.406 177.300 -0.024 0.000 1.239 139 P CA -0.058 63.032 63.100 -0.018 0.000 0.789 139 P CB 1.647 33.342 31.700 -0.008 0.000 0.933 140 V N 2.308 122.247 119.914 0.042 0.000 3.307 140 V HA -0.077 4.043 4.120 0.000 0.000 0.253 140 V C 1.040 177.178 176.094 0.074 0.000 1.149 140 V CA 1.548 63.875 62.300 0.045 0.000 1.112 140 V CB -0.521 31.333 31.823 0.052 0.000 0.777 140 V HN 0.359 nan 8.190 nan 0.000 0.464 141 D N 0.246 120.706 120.400 0.100 0.000 2.149 141 D HA -0.010 4.630 4.640 0.000 0.000 0.206 141 D C 1.991 178.365 176.300 0.124 0.000 0.967 141 D CA 1.125 55.209 54.000 0.139 0.000 0.848 141 D CB -0.135 40.770 40.800 0.174 0.000 0.998 141 D HN 0.381 nan 8.370 nan 0.000 0.474 142 I N 0.515 121.137 120.570 0.088 0.000 2.530 142 I HA -0.208 3.962 4.170 0.000 0.000 0.257 142 I C 1.737 177.899 176.117 0.074 0.000 1.179 142 I CA 1.006 62.346 61.300 0.066 0.000 1.440 142 I CB -0.059 37.950 38.000 0.015 0.000 1.087 142 I HN 0.086 nan 8.210 nan 0.000 0.440 143 L N -0.889 120.339 121.223 0.009 0.000 2.408 143 L HA -0.030 4.310 4.340 0.000 0.000 0.215 143 L C 2.384 179.361 176.870 0.178 0.000 1.081 143 L CA 0.401 55.223 54.840 -0.031 0.000 0.840 143 L CB -0.351 41.427 42.059 -0.468 0.000 1.002 143 L HN 0.120 nan 8.230 nan 0.000 0.468 144 T N -0.410 114.204 114.554 0.100 0.000 2.520 144 T HA -0.326 4.024 4.350 0.000 0.000 0.258 144 T C 1.593 176.160 174.700 -0.223 0.000 1.125 144 T CA 2.179 64.264 62.100 -0.024 0.000 1.206 144 T CB -0.555 68.275 68.868 -0.064 0.000 0.864 144 T HN 0.354 nan 8.240 nan 0.000 0.400 145 Y N 1.718 121.666 120.300 -0.587 0.000 2.064 145 Y HA -0.323 4.227 4.550 0.000 0.000 0.262 145 Y C 2.279 178.149 175.900 -0.051 0.000 1.243 145 Y CA 1.891 59.744 58.100 -0.412 0.000 1.096 145 Y CB -0.977 37.477 38.460 -0.009 0.000 0.915 145 Y HN 0.017 nan 8.280 nan 0.000 0.505 146 V N 0.120 120.199 119.914 0.275 0.000 2.453 146 V HA -0.384 3.736 4.120 0.000 0.000 0.252 146 V C 2.210 178.374 176.094 0.118 0.000 1.068 146 V CA 2.513 64.945 62.300 0.220 0.000 1.070 146 V CB -0.987 31.012 31.823 0.293 0.000 0.664 146 V HN 0.666 nan 8.190 nan 0.000 0.461 147 T N -1.847 112.786 114.554 0.132 0.000 2.942 147 T HA -0.173 4.177 4.350 0.000 0.000 0.265 147 T C 1.400 176.112 174.700 0.020 0.000 1.062 147 T CA 1.219 63.363 62.100 0.072 0.000 1.139 147 T CB -0.294 68.615 68.868 0.068 0.000 0.883 147 T HN 0.705 nan 8.240 nan 0.000 0.468 148 W N 3.032 124.182 121.300 -0.250 0.000 2.355 148 W HA -0.067 4.593 4.660 0.000 0.000 0.309 148 W C 1.800 178.191 176.519 -0.213 0.000 1.206 148 W CA 0.885 58.093 57.345 -0.228 0.000 1.284 148 W CB -0.317 28.977 29.460 -0.276 0.000 1.145 148 W HN -0.038 nan 8.180 nan 0.000 0.502 149 K N 0.337 120.463 120.400 -0.456 0.000 1.963 149 K HA -0.156 4.164 4.320 0.000 0.000 0.216 149 K C 2.215 178.633 176.600 -0.304 0.000 1.045 149 K CA 1.776 57.686 56.287 -0.628 0.000 0.954 149 K CB -1.486 30.557 32.500 -0.763 0.000 0.732 149 K HN 0.252 nan 8.250 nan 0.000 0.442 150 L N 1.742 122.930 121.223 -0.060 0.000 1.997 150 L HA -0.344 3.996 4.340 0.000 0.000 0.227 150 L C 2.727 179.603 176.870 0.010 0.000 1.087 150 L CA 2.418 57.336 54.840 0.129 0.000 0.797 150 L CB -0.930 41.212 42.059 0.139 0.000 0.902 150 L HN 0.341 nan 8.230 nan 0.000 0.441 151 S N -0.287 115.388 115.700 -0.040 0.000 2.400 151 S HA -0.087 4.383 4.470 0.000 0.000 0.232 151 S C 1.456 176.015 174.600 -0.069 0.000 1.025 151 S CA 0.499 58.667 58.200 -0.053 0.000 0.993 151 S CB -1.118 62.054 63.200 -0.047 0.000 0.808 151 S HN 0.679 nan 8.310 nan 0.000 0.478 152 G N 1.500 110.222 108.800 -0.129 0.000 2.363 152 G HA2 -0.199 3.761 3.960 0.000 0.000 0.286 152 G HA3 -0.199 3.761 3.960 0.000 0.000 0.286 152 G C -0.394 174.459 174.900 -0.078 0.000 0.975 152 G CA 0.463 45.459 45.100 -0.173 0.000 1.309 152 G HN 0.559 nan 8.290 nan 0.000 0.491 153 L N 0.866 122.083 121.223 -0.011 0.000 2.303 153 L HA 0.582 4.922 4.340 0.000 0.000 0.266 153 L C -1.823 175.138 176.870 0.153 0.000 1.011 153 L CA -2.718 52.144 54.840 0.037 0.000 0.818 153 L CB 1.987 44.059 42.059 0.023 0.000 1.326 153 L HN 0.018 nan 8.230 nan 0.000 0.435 154 P HA 0.025 nan 4.420 nan 0.000 0.268 154 P C -0.089 177.245 177.300 0.057 0.000 1.208 154 P CA -0.368 62.774 63.100 0.069 0.000 0.777 154 P CB 0.450 32.045 31.700 -0.175 0.000 0.875 155 K N 2.907 123.368 120.400 0.101 0.000 2.032 155 K HA -0.298 4.022 4.320 0.000 0.000 0.218 155 K C 1.606 178.160 176.600 -0.078 0.000 1.054 155 K CA 2.141 58.336 56.287 -0.153 0.000 0.941 155 K CB -1.202 31.053 32.500 -0.408 0.000 0.720 155 K HN 0.624 nan 8.250 nan 0.000 0.449 156 H N 0.162 119.225 119.070 -0.013 0.000 2.568 156 H HA 0.099 4.655 4.556 0.000 0.000 0.281 156 H C 0.955 176.296 175.328 0.021 0.000 1.028 156 H CA 0.481 56.527 56.048 -0.004 0.000 1.199 156 H CB 0.044 29.805 29.762 -0.003 0.000 1.352 156 H HN 0.247 nan 8.280 nan 0.000 0.605 157 R N 0.684 121.041 120.500 -0.239 0.000 2.404 157 R HA 0.245 4.585 4.340 0.000 0.000 0.237 157 R C -0.174 176.107 176.300 -0.032 0.000 0.907 157 R CA -0.023 55.994 56.100 -0.138 0.000 1.063 157 R CB 1.283 31.448 30.300 -0.225 0.000 1.134 157 R HN 0.077 nan 8.270 nan 0.000 0.529 158 V N 3.157 123.073 119.914 0.003 0.000 2.357 158 V HA 0.457 4.577 4.120 0.000 0.000 0.284 158 V C -0.064 176.074 176.094 0.074 0.000 1.018 158 V CA -0.541 61.783 62.300 0.041 0.000 0.841 158 V CB 1.804 33.671 31.823 0.074 0.000 0.991 158 V HN 0.011 nan 8.190 nan 0.000 0.437 159 I N 3.401 124.008 120.570 0.061 0.000 2.689 159 I HA 0.763 4.933 4.170 0.000 0.000 0.299 159 I C 0.528 176.688 176.117 0.071 0.000 1.059 159 I CA -0.682 60.665 61.300 0.078 0.000 1.055 159 I CB 2.319 40.345 38.000 0.044 0.000 1.243 159 I HN 0.649 nan 8.210 nan 0.000 0.425 160 G N 1.280 110.136 108.800 0.094 0.000 2.400 160 G HA2 0.408 4.368 3.960 0.000 0.000 0.333 160 G HA3 0.408 4.368 3.960 0.000 0.000 0.333 160 G C 0.673 175.596 174.900 0.037 0.000 1.143 160 G CA -0.302 44.842 45.100 0.072 0.000 0.914 160 G HN 0.741 nan 8.290 nan 0.000 0.480 161 S N 0.963 116.661 115.700 -0.003 0.000 2.402 161 S HA 0.135 4.605 4.470 0.000 0.000 0.229 161 S C 2.124 176.676 174.600 -0.080 0.000 1.021 161 S CA 1.137 59.312 58.200 -0.041 0.000 0.974 161 S CB -0.743 62.414 63.200 -0.071 0.000 0.800 161 S HN 2.204 nan 8.310 nan 0.000 0.484 162 G N 0.923 109.649 108.800 -0.124 0.000 2.665 162 G HA2 -0.386 3.574 3.960 0.000 0.000 0.326 162 G HA3 -0.386 3.574 3.960 0.000 0.000 0.326 162 G C 0.939 175.800 174.900 -0.065 0.000 1.231 162 G CA 0.527 45.592 45.100 -0.059 0.000 0.992 162 G HN 0.796 nan 8.290 nan 0.000 0.549 163 C N 1.475 120.820 119.300 0.074 0.000 2.906 163 C HA 0.303 4.763 4.460 0.000 0.000 0.274 163 C C 2.319 177.380 174.990 0.118 0.000 1.257 163 C CA 0.627 59.730 59.018 0.141 0.000 1.695 163 C CB -1.781 26.037 27.740 0.130 0.000 1.958 163 C HN 0.692 nan 8.230 nan 0.000 0.619 164 N N 1.384 120.142 118.700 0.097 0.000 2.027 164 N HA -0.238 4.502 4.740 0.000 0.000 0.200 164 N C 1.808 177.374 175.510 0.093 0.000 1.042 164 N CA 1.672 54.787 53.050 0.109 0.000 0.871 164 N CB -0.167 38.389 38.487 0.114 0.000 1.063 164 N HN 0.371 nan 8.380 nan 0.000 0.438 165 L N 1.724 122.998 121.223 0.085 0.000 2.043 165 L HA -0.176 4.164 4.340 0.000 0.000 0.212 165 L C 1.295 178.252 176.870 0.146 0.000 1.075 165 L CA 1.919 56.826 54.840 0.112 0.000 0.752 165 L CB -1.150 40.987 42.059 0.129 0.000 0.891 165 L HN 0.177 nan 8.230 nan 0.000 0.432 166 D N -0.864 119.645 120.400 0.181 0.000 2.117 166 D HA -0.150 4.490 4.640 0.000 0.000 0.197 166 D C 2.088 178.468 176.300 0.133 0.000 0.987 166 D CA 1.629 55.730 54.000 0.168 0.000 0.829 166 D CB -0.095 40.801 40.800 0.159 0.000 0.961 166 D HN 0.368 nan 8.370 nan 0.000 0.460 167 S N -0.212 115.535 115.700 0.078 0.000 2.522 167 S HA 0.080 4.550 4.470 0.000 0.000 0.227 167 S C 1.854 176.495 174.600 0.068 0.000 0.986 167 S CA 0.530 58.748 58.200 0.031 0.000 0.929 167 S CB 0.156 63.297 63.200 -0.099 0.000 0.769 167 S HN 0.340 nan 8.310 nan 0.000 0.529 168 A N 1.987 124.857 122.820 0.083 0.000 1.911 168 A HA 0.143 4.463 4.320 0.000 0.000 0.212 168 A C 2.121 179.787 177.584 0.136 0.000 1.189 168 A CA 0.523 52.609 52.037 0.082 0.000 0.639 168 A CB -0.289 18.752 19.000 0.068 0.000 0.839 168 A HN 0.311 nan 8.150 nan 0.000 0.449 169 R N -1.419 119.180 120.500 0.166 0.000 2.080 169 R HA -0.123 4.217 4.340 0.000 0.000 0.236 169 R C 1.889 178.330 176.300 0.236 0.000 1.137 169 R CA 1.830 58.059 56.100 0.215 0.000 0.943 169 R CB -0.604 29.817 30.300 0.203 0.000 0.846 169 R HN 0.538 nan 8.270 nan 0.000 0.431 170 F N 1.473 121.466 119.950 0.071 0.000 2.025 170 F HA -0.264 4.263 4.527 0.000 0.000 0.297 170 F C 2.199 178.020 175.800 0.036 0.000 1.132 170 F CA 1.770 59.797 58.000 0.044 0.000 1.191 170 F CB -0.177 38.809 39.000 -0.024 0.000 0.963 170 F HN -0.138 nan 8.300 nan 0.000 0.481 171 R N -1.513 119.034 120.500 0.078 0.000 2.127 171 R HA -0.242 4.098 4.340 0.000 0.000 0.238 171 R C 2.167 178.424 176.300 -0.071 0.000 1.134 171 R CA 1.730 57.800 56.100 -0.051 0.000 0.975 171 R CB -0.880 29.408 30.300 -0.021 0.000 0.865 171 R HN 0.515 nan 8.270 nan 0.000 0.447 172 Y N 1.302 121.540 120.300 -0.104 0.000 2.220 172 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 172 Y C 1.819 177.644 175.900 -0.124 0.000 1.129 172 Y CA 1.239 59.270 58.100 -0.115 0.000 1.161 172 Y CB -0.241 38.172 38.460 -0.078 0.000 0.997 172 Y HN -0.093 nan 8.280 nan 0.000 0.522 173 L N -0.234 120.772 121.223 -0.362 0.000 2.017 173 L HA -0.258 4.082 4.340 0.000 0.000 0.208 173 L C 2.749 179.361 176.870 -0.430 0.000 1.073 173 L CA 1.793 56.359 54.840 -0.457 0.000 0.745 173 L CB -0.660 41.279 42.059 -0.200 0.000 0.894 173 L HN 0.338 nan 8.230 nan 0.000 0.432 174 M N 0.001 119.370 119.600 -0.386 0.000 2.108 174 M HA -0.293 4.187 4.480 0.000 0.000 0.257 174 M C 2.367 178.535 176.300 -0.218 0.000 1.071 174 M CA 2.259 57.406 55.300 -0.256 0.000 1.093 174 M CB -0.171 32.285 32.600 -0.240 0.000 1.345 174 M HN 0.339 nan 8.290 nan 0.000 0.403 175 A N -0.196 122.465 122.820 -0.265 0.000 1.902 175 A HA -0.182 4.138 4.320 0.000 0.000 0.217 175 A C 1.832 179.272 177.584 -0.240 0.000 1.181 175 A CA 1.778 53.685 52.037 -0.217 0.000 0.623 175 A CB -0.749 18.128 19.000 -0.204 0.000 0.818 175 A HN 0.516 nan 8.150 nan 0.000 0.443 176 E N -0.100 119.870 120.200 -0.382 0.000 2.118 176 E HA -0.196 4.154 4.350 0.000 0.000 0.195 176 E C 1.951 178.424 176.600 -0.213 0.000 0.992 176 E CA 1.540 57.754 56.400 -0.309 0.000 0.804 176 E CB -0.217 29.244 29.700 -0.397 0.000 0.741 176 E HN 0.542 nan 8.360 nan 0.000 0.458 177 K N -0.029 120.231 120.400 -0.234 0.000 2.148 177 K HA 0.011 4.331 4.320 0.000 0.000 0.204 177 K C 1.769 178.296 176.600 -0.121 0.000 1.050 177 K CA 0.818 56.980 56.287 -0.208 0.000 0.942 177 K CB 0.033 32.345 32.500 -0.315 0.000 0.724 177 K HN 0.112 nan 8.250 nan 0.000 0.446 178 L N -1.826 119.345 121.223 -0.086 0.000 2.731 178 L HA 0.352 4.692 4.340 0.000 0.000 0.240 178 L C 0.782 177.631 176.870 -0.036 0.000 1.120 178 L CA 0.074 54.892 54.840 -0.037 0.000 0.913 178 L CB 0.444 42.502 42.059 -0.001 0.000 1.213 178 L HN 0.259 nan 8.230 nan 0.000 0.515 179 G N 2.276 111.042 108.800 -0.057 0.000 2.314 179 G HA2 -0.265 3.695 3.960 0.000 0.000 0.292 179 G HA3 -0.265 3.695 3.960 0.000 0.000 0.292 179 G C 0.066 174.956 174.900 -0.016 0.000 1.059 179 G CA 0.895 45.972 45.100 -0.039 0.000 0.982 179 G HN 0.485 nan 8.290 nan 0.000 0.505 180 I N -4.540 116.020 120.570 -0.017 0.000 3.595 180 I HA 0.804 4.974 4.170 0.000 0.000 0.289 180 I C 0.318 176.451 176.117 0.028 0.000 1.145 180 I CA -1.932 59.378 61.300 0.017 0.000 1.071 180 I CB 1.131 39.142 38.000 0.017 0.000 1.364 180 I HN 0.030 nan 8.210 nan 0.000 0.486 181 H N 1.381 120.435 119.070 -0.026 0.000 2.502 181 H HA 0.343 4.899 4.556 0.000 0.000 0.327 181 H C -2.030 173.272 175.328 -0.043 0.000 1.099 181 H CA -1.441 54.597 56.048 -0.017 0.000 1.323 181 H CB 1.497 31.250 29.762 -0.016 0.000 1.450 181 H HN 0.252 nan 8.280 nan 0.000 0.502 182 P HA -0.233 nan 4.420 nan 0.000 0.220 182 P C 1.028 178.310 177.300 -0.029 0.000 1.142 182 P CA 1.774 64.816 63.100 -0.096 0.000 0.801 182 P CB 0.121 31.759 31.700 -0.102 0.000 0.764 183 S N -2.882 112.911 115.700 0.155 0.000 2.496 183 S HA 0.049 4.519 4.470 0.000 0.000 0.224 183 S C 1.684 176.214 174.600 -0.117 0.000 0.996 183 S CA 0.609 58.847 58.200 0.062 0.000 0.927 183 S CB -0.720 62.570 63.200 0.150 0.000 0.774 183 S HN 0.016 nan 8.310 nan 0.000 0.524 184 S N 0.154 115.786 115.700 -0.113 0.000 2.556 184 S HA 0.296 4.766 4.470 0.000 0.000 0.216 184 S C 0.215 174.609 174.600 -0.344 0.000 0.970 184 S CA -0.351 57.737 58.200 -0.188 0.000 0.912 184 S CB -0.182 63.000 63.200 -0.030 0.000 0.790 184 S HN 0.557 nan 8.310 nan 0.000 0.504 185 C N 2.983 122.070 119.300 -0.355 0.000 2.239 185 C HA 0.482 4.942 4.460 0.000 0.000 0.325 185 C C 0.115 174.896 174.990 -0.350 0.000 1.231 185 C CA -0.808 58.056 59.018 -0.256 0.000 1.652 185 C CB -1.255 26.400 27.740 -0.142 0.000 2.284 185 C HN 0.513 nan 8.230 nan 0.000 0.499 186 H N 0.849 119.926 119.070 0.010 0.000 2.458 186 H HA 0.688 5.244 4.556 0.000 0.000 0.330 186 H C 0.470 175.805 175.328 0.012 0.000 1.111 186 H CA 0.410 56.443 56.048 -0.025 0.000 1.245 186 H CB 1.471 31.255 29.762 0.037 0.000 1.456 186 H HN 0.936 nan 8.280 nan 0.000 0.488 187 G N 1.950 110.732 108.800 -0.030 0.000 2.498 187 G HA2 0.284 4.244 3.960 0.000 0.000 0.301 187 G HA3 0.284 4.244 3.960 0.000 0.000 0.301 187 G C -2.228 172.458 174.900 -0.356 0.000 1.577 187 G CA -0.984 44.166 45.100 0.083 0.000 0.868 187 G HN 0.459 nan 8.290 nan 0.000 0.599 188 W N 1.805 122.960 121.300 -0.241 0.000 2.554 188 W HA 0.606 5.266 4.660 0.000 0.000 0.324 188 W C -0.592 175.596 176.519 -0.553 0.000 1.018 188 W CA -0.919 56.248 57.345 -0.295 0.000 1.243 188 W CB 1.859 31.204 29.460 -0.192 0.000 1.345 188 W HN 0.223 nan 8.180 nan 0.000 0.441 189 I N 5.625 126.001 120.570 -0.322 0.000 2.306 189 I HA 0.346 4.516 4.170 0.000 0.000 0.288 189 I C -0.015 176.023 176.117 -0.131 0.000 1.036 189 I CA -1.255 59.809 61.300 -0.394 0.000 1.221 189 I CB -0.374 37.403 38.000 -0.372 0.000 1.385 189 I HN 0.339 nan 8.210 nan 0.000 0.472 190 L N 4.565 125.713 121.223 -0.126 0.000 2.335 190 L HA 0.971 5.311 4.340 0.000 0.000 0.268 190 L C 1.065 177.925 176.870 -0.016 0.000 1.016 190 L CA -0.586 54.235 54.840 -0.031 0.000 0.805 190 L CB 1.386 43.413 42.059 -0.053 0.000 1.311 190 L HN 0.756 nan 8.230 nan 0.000 0.456 191 G N 0.571 109.384 108.800 0.021 0.000 2.503 191 G HA2 -0.213 3.747 3.960 0.000 0.000 0.235 191 G HA3 -0.213 3.747 3.960 0.000 0.000 0.235 191 G C -0.499 174.454 174.900 0.089 0.000 1.179 191 G CA -0.017 45.109 45.100 0.043 0.000 0.944 191 G HN 0.810 nan 8.290 nan 0.000 0.580 192 E N 0.189 120.448 120.200 0.097 0.000 2.313 192 E HA 0.363 4.713 4.350 0.000 0.000 0.276 192 E C 1.245 177.939 176.600 0.157 0.000 1.031 192 E CA -0.016 56.460 56.400 0.127 0.000 0.857 192 E CB 0.810 30.572 29.700 0.104 0.000 1.040 192 E HN 0.665 nan 8.360 nan 0.000 0.408 193 H N 3.428 122.542 119.070 0.074 0.000 2.422 193 H HA -0.041 4.515 4.556 0.000 0.000 0.298 193 H C 0.928 176.302 175.328 0.077 0.000 1.098 193 H CA 2.018 58.108 56.048 0.070 0.000 1.315 193 H CB -0.019 29.780 29.762 0.062 0.000 1.382 193 H HN 0.543 nan 8.280 nan 0.000 0.523 194 G N -0.490 108.259 108.800 -0.086 0.000 3.311 194 G HA2 -0.044 3.916 3.960 0.000 0.000 0.169 194 G HA3 -0.044 3.916 3.960 0.000 0.000 0.169 194 G C 0.722 175.636 174.900 0.022 0.000 1.852 194 G CA 0.328 45.359 45.100 -0.115 0.000 1.010 194 G HN 0.391 nan 8.290 nan 0.000 0.530 195 D N -0.062 120.384 120.400 0.076 0.000 2.312 195 D HA 0.069 4.709 4.640 0.000 0.000 0.211 195 D C 2.311 178.653 176.300 0.072 0.000 0.964 195 D CA 0.914 54.968 54.000 0.090 0.000 0.877 195 D CB 0.352 41.201 40.800 0.082 0.000 0.924 195 D HN 0.182 nan 8.370 nan 0.000 0.515 196 S N -0.262 115.489 115.700 0.084 0.000 2.511 196 S HA 0.054 4.524 4.470 0.000 0.000 0.214 196 S C 0.885 175.558 174.600 0.121 0.000 0.997 196 S CA -0.401 57.851 58.200 0.087 0.000 0.908 196 S CB 0.112 63.356 63.200 0.073 0.000 0.803 196 S HN 0.243 nan 8.310 nan 0.000 0.504 197 S N 1.639 117.430 115.700 0.151 0.000 2.594 197 S HA 0.136 4.606 4.470 0.000 0.000 0.259 197 S C -0.043 174.655 174.600 0.163 0.000 1.399 197 S CA -0.340 57.941 58.200 0.134 0.000 0.985 197 S CB 0.090 63.363 63.200 0.121 0.000 0.870 197 S HN 0.170 nan 8.310 nan 0.000 0.542 198 V N 0.523 120.392 119.914 -0.074 0.000 2.555 198 V HA 0.573 4.693 4.120 0.000 0.000 0.283 198 V C 0.065 175.867 176.094 -0.486 0.000 1.020 198 V CA -0.600 61.615 62.300 -0.142 0.000 0.883 198 V CB 0.920 32.680 31.823 -0.105 0.000 1.030 198 V HN 1.158 nan 8.190 nan 0.000 0.448 199 A N 4.306 126.631 122.820 -0.825 0.000 2.457 199 A HA 0.514 4.834 4.320 0.000 0.000 0.298 199 A C 0.317 177.101 177.584 -1.333 0.000 1.288 199 A CA -0.207 51.028 52.037 -1.335 0.000 0.956 199 A CB 0.074 17.871 19.000 -2.005 0.000 1.135 199 A HN 0.914 nan 8.150 nan 0.000 0.535 200 V N 4.199 123.674 119.914 -0.732 0.000 2.220 200 V HA -0.103 4.017 4.120 0.000 0.000 0.236 200 V C 0.757 176.665 176.094 -0.310 0.000 1.314 200 V CA 0.107 62.153 62.300 -0.423 0.000 1.349 200 V CB -1.739 29.949 31.823 -0.225 0.000 1.428 200 V HN 1.027 nan 8.190 nan 0.000 0.495 201 W N 1.617 122.878 121.300 -0.066 0.000 2.389 201 W HA -0.155 4.505 4.660 0.000 0.000 0.267 201 W C 2.307 178.790 176.519 -0.060 0.000 1.219 201 W CA 0.878 58.184 57.345 -0.066 0.000 1.189 201 W CB -0.762 28.657 29.460 -0.069 0.000 1.129 201 W HN 0.511 nan 8.180 nan 0.000 0.581 202 S N 0.344 116.124 115.700 0.134 0.000 2.368 202 S HA -0.097 4.373 4.470 0.000 0.000 0.224 202 S C 2.203 176.841 174.600 0.064 0.000 1.029 202 S CA 1.341 59.585 58.200 0.073 0.000 0.988 202 S CB -1.110 62.110 63.200 0.034 0.000 0.838 202 S HN 0.462 nan 8.310 nan 0.000 0.462 203 G N 1.881 110.724 108.800 0.072 0.000 2.414 203 G HA2 -0.064 3.896 3.960 0.000 0.000 0.215 203 G HA3 -0.064 3.896 3.960 0.000 0.000 0.215 203 G C 0.521 175.523 174.900 0.170 0.000 1.188 203 G CA 0.228 45.411 45.100 0.139 0.000 0.783 203 G HN 0.382 nan 8.290 nan 0.000 0.537 204 V N 3.325 123.334 119.914 0.159 0.000 2.832 204 V HA -0.045 4.075 4.120 0.000 0.000 0.284 204 V C 0.324 176.476 176.094 0.096 0.000 0.997 204 V CA 0.812 63.202 62.300 0.150 0.000 1.196 204 V CB -1.400 30.489 31.823 0.110 0.000 0.832 204 V HN 0.747 nan 8.190 nan 0.000 0.453 205 N N 3.942 122.726 118.700 0.139 0.000 3.229 205 N HA 0.734 5.474 4.740 0.000 0.000 0.315 205 N C -1.366 174.229 175.510 0.143 0.000 1.520 205 N CA -0.765 52.355 53.050 0.116 0.000 0.769 205 N CB 2.749 41.308 38.487 0.120 0.000 1.766 205 N HN 0.204 nan 8.380 nan 0.000 0.618 206 V N -0.818 119.176 119.914 0.134 0.000 2.781 206 V HA 0.526 4.646 4.120 0.000 0.000 0.289 206 V C -0.162 176.001 176.094 0.116 0.000 1.275 206 V CA -0.089 62.286 62.300 0.126 0.000 0.936 206 V CB 0.808 32.677 31.823 0.076 0.000 1.074 206 V HN 1.279 nan 8.190 nan 0.000 0.444 207 A N 3.843 126.748 122.820 0.142 0.000 2.872 207 A HA 0.138 4.458 4.320 0.000 0.000 0.273 207 A C 1.936 179.566 177.584 0.077 0.000 1.442 207 A CA 2.063 54.161 52.037 0.101 0.000 0.801 207 A CB -1.520 17.522 19.000 0.070 0.000 1.031 207 A HN 2.852 nan 8.150 nan 0.000 0.582 208 G N -3.363 105.484 108.800 0.079 0.000 2.258 208 G HA2 0.082 4.042 3.960 0.000 0.000 0.233 208 G HA3 0.082 4.042 3.960 0.000 0.000 0.233 208 G C 1.094 176.023 174.900 0.047 0.000 1.006 208 G CA 0.889 46.019 45.100 0.050 0.000 0.620 208 G HN 2.304 nan 8.290 nan 0.000 0.511 209 V N 1.910 121.856 119.914 0.055 0.000 2.383 209 V HA 0.762 4.882 4.120 0.000 0.000 0.275 209 V C 0.724 176.845 176.094 0.045 0.000 1.036 209 V CA 0.483 62.809 62.300 0.044 0.000 0.889 209 V CB 1.366 33.214 31.823 0.041 0.000 0.985 209 V HN 1.077 nan 8.190 nan 0.000 0.459 210 S N 5.724 121.444 115.700 0.034 0.000 2.564 210 S HA 0.310 4.780 4.470 0.000 0.000 0.278 210 S C 0.858 175.465 174.600 0.012 0.000 1.333 210 S CA -0.447 57.769 58.200 0.027 0.000 1.048 210 S CB 0.783 63.996 63.200 0.021 0.000 0.900 210 S HN 0.787 nan 8.310 nan 0.000 0.505 211 L N 3.539 124.755 121.223 -0.012 0.000 2.121 211 L HA 0.002 4.342 4.340 0.000 0.000 0.200 211 L C 2.737 179.566 176.870 -0.068 0.000 1.077 211 L CA 0.903 55.710 54.840 -0.054 0.000 0.766 211 L CB -0.979 40.986 42.059 -0.157 0.000 0.931 211 L HN 0.794 nan 8.230 nan 0.000 0.452 212 Q N 0.728 120.484 119.800 -0.074 0.000 2.062 212 Q HA -0.271 4.069 4.340 0.000 0.000 0.209 212 Q C 1.542 177.527 176.000 -0.026 0.000 0.996 212 Q CA 1.862 57.632 55.803 -0.054 0.000 0.859 212 Q CB -0.002 28.729 28.738 -0.011 0.000 0.920 212 Q HN 0.363 nan 8.270 nan 0.000 0.415 213 E N -0.322 119.873 120.200 -0.008 0.000 2.495 213 E HA -0.133 4.217 4.350 0.000 0.000 0.204 213 E C 0.861 177.462 176.600 0.002 0.000 1.163 213 E CA 0.033 56.432 56.400 -0.000 0.000 0.922 213 E CB 0.184 29.888 29.700 0.006 0.000 0.918 213 E HN 0.276 nan 8.360 nan 0.000 0.537 214 L N -0.740 120.483 121.223 -0.000 0.000 2.658 214 L HA 0.165 4.505 4.340 0.000 0.000 0.201 214 L C 0.042 176.920 176.870 0.013 0.000 1.050 214 L CA 0.299 55.145 54.840 0.011 0.000 0.893 214 L CB 0.783 42.854 42.059 0.020 0.000 1.503 214 L HN -0.118 nan 8.230 nan 0.000 0.485 215 N N 0.235 118.938 118.700 0.005 0.000 2.696 215 N HA 0.313 5.053 4.740 0.000 0.000 0.246 215 N C -2.237 173.259 175.510 -0.022 0.000 1.057 215 N CA -1.601 51.456 53.050 0.013 0.000 0.867 215 N CB 1.449 39.973 38.487 0.062 0.000 1.141 215 N HN -0.062 nan 8.380 nan 0.000 0.517 216 P HA -0.030 nan 4.420 nan 0.000 0.237 216 P C 0.322 177.585 177.300 -0.062 0.000 1.178 216 P CA 0.744 63.819 63.100 -0.042 0.000 0.766 216 P CB 0.334 32.020 31.700 -0.025 0.000 0.876 217 E N -0.340 119.833 120.200 -0.046 0.000 2.267 217 E HA -0.117 4.234 4.350 0.000 0.000 0.197 217 E C 1.139 177.665 176.600 -0.122 0.000 0.998 217 E CA 0.110 56.477 56.400 -0.055 0.000 0.830 217 E CB -0.491 29.192 29.700 -0.028 0.000 0.751 217 E HN 0.286 nan 8.360 nan 0.000 0.491 218 M N 0.152 119.651 119.600 -0.169 0.000 2.286 218 M HA -0.103 4.377 4.480 0.000 0.000 0.365 218 M C 0.942 176.825 176.300 -0.695 0.000 1.443 218 M CA 1.452 56.537 55.300 -0.360 0.000 0.951 218 M CB 0.164 32.512 32.600 -0.420 0.000 1.961 218 M HN 0.310 nan 8.290 nan 0.000 0.468 219 G N 2.357 110.569 108.800 -0.979 0.000 2.299 219 G HA2 -0.309 3.651 3.960 0.000 0.000 0.237 219 G HA3 -0.309 3.651 3.960 0.000 0.000 0.237 219 G C 0.252 174.893 174.900 -0.432 0.000 1.027 219 G CA 0.615 44.984 45.100 -1.219 0.000 0.619 219 G HN 1.094 nan 8.290 nan 0.000 0.513 220 T N -1.697 112.692 114.554 -0.274 0.000 2.773 220 T HA 0.458 4.808 4.350 0.000 0.000 0.337 220 T C 1.210 175.865 174.700 -0.074 0.000 1.086 220 T CA 0.857 62.882 62.100 -0.125 0.000 0.998 220 T CB 0.801 69.601 68.868 -0.114 0.000 1.281 220 T HN 0.082 nan 8.240 nan 0.000 0.525 221 D N 0.640 121.015 120.400 -0.040 0.000 2.119 221 D HA -0.112 4.528 4.640 0.000 0.000 0.199 221 D C 0.560 176.848 176.300 -0.020 0.000 0.987 221 D CA 1.272 55.259 54.000 -0.021 0.000 0.858 221 D CB -0.460 40.331 40.800 -0.014 0.000 1.008 221 D HN 0.516 nan 8.370 nan 0.000 0.450 222 N N 1.351 120.039 118.700 -0.019 0.000 3.112 222 N HA 0.104 4.844 4.740 0.000 0.000 0.270 222 N C -1.378 174.125 175.510 -0.012 0.000 1.385 222 N CA -0.358 52.684 53.050 -0.014 0.000 0.986 222 N CB 0.321 38.802 38.487 -0.010 0.000 1.261 222 N HN 0.132 nan 8.380 nan 0.000 0.495 223 D N -0.452 119.941 120.400 -0.012 0.000 2.601 223 D HA -0.069 4.571 4.640 0.000 0.000 0.229 223 D C 0.565 176.878 176.300 0.022 0.000 1.140 223 D CA 0.727 54.736 54.000 0.014 0.000 0.862 223 D CB 0.811 41.631 40.800 0.033 0.000 1.192 223 D HN 0.333 nan 8.370 nan 0.000 0.480 224 S N 2.141 117.863 115.700 0.036 0.000 2.535 224 S HA 0.052 4.522 4.470 0.000 0.000 0.214 224 S C 1.265 175.868 174.600 0.005 0.000 0.980 224 S CA -0.288 57.921 58.200 0.016 0.000 0.907 224 S CB 0.214 63.422 63.200 0.015 0.000 0.790 224 S HN 0.607 nan 8.310 nan 0.000 0.510 225 E N 1.766 121.990 120.200 0.039 0.000 2.479 225 E HA 0.146 4.496 4.350 0.000 0.000 0.193 225 E C -0.643 175.788 176.600 -0.281 0.000 1.049 225 E CA -0.293 56.057 56.400 -0.084 0.000 0.870 225 E CB 0.067 29.828 29.700 0.102 0.000 0.944 225 E HN 0.306 nan 8.360 nan 0.000 0.492 226 N N -0.269 118.363 118.700 -0.113 0.000 2.648 226 N HA -0.201 4.539 4.740 0.000 0.000 0.265 226 N C -0.782 174.661 175.510 -0.112 0.000 1.100 226 N CA 0.706 53.697 53.050 -0.098 0.000 0.715 226 N CB -1.363 37.054 38.487 -0.116 0.000 0.881 226 N HN 0.379 nan 8.380 nan 0.000 0.548 227 W N 0.241 121.538 121.300 -0.004 0.000 2.872 227 W HA 0.179 4.839 4.660 0.000 0.000 0.266 227 W C 2.090 178.709 176.519 0.166 0.000 1.276 227 W CA 0.135 57.525 57.345 0.075 0.000 1.471 227 W CB 0.148 29.620 29.460 0.020 0.000 1.071 227 W HN 0.116 nan 8.180 nan 0.000 0.619 228 K N 1.135 121.674 120.400 0.232 0.000 2.211 228 K HA -0.168 4.152 4.320 0.000 0.000 0.203 228 K C 1.754 178.512 176.600 0.264 0.000 1.050 228 K CA 1.303 57.750 56.287 0.266 0.000 0.945 228 K CB -0.148 32.416 32.500 0.107 0.000 0.732 228 K HN 0.093 nan 8.250 nan 0.000 0.451 229 E N -0.279 120.020 120.200 0.166 0.000 2.077 229 E HA -0.162 4.188 4.350 0.000 0.000 0.193 229 E C 1.645 178.340 176.600 0.158 0.000 0.989 229 E CA 1.302 57.767 56.400 0.109 0.000 0.800 229 E CB 0.134 29.846 29.700 0.019 0.000 0.746 229 E HN 0.076 nan 8.360 nan 0.000 0.452 230 V N 1.062 121.104 119.914 0.212 0.000 2.220 230 V HA -0.293 3.827 4.120 0.000 0.000 0.246 230 V C 2.504 178.854 176.094 0.427 0.000 1.049 230 V CA 2.308 64.760 62.300 0.254 0.000 1.003 230 V CB -1.000 30.973 31.823 0.250 0.000 0.634 230 V HN 0.462 nan 8.190 nan 0.000 0.444 231 H N 0.588 119.952 119.070 0.489 0.000 2.437 231 H HA -0.204 4.352 4.556 0.000 0.000 0.296 231 H C 2.184 177.660 175.328 0.246 0.000 1.121 231 H CA 2.079 58.353 56.048 0.377 0.000 1.255 231 H CB -0.214 29.787 29.762 0.399 0.000 1.366 231 H HN 0.174 nan 8.280 nan 0.000 0.512 232 K N 0.468 121.037 120.400 0.282 0.000 2.009 232 K HA -0.112 4.208 4.320 0.000 0.000 0.210 232 K C 2.578 179.262 176.600 0.140 0.000 1.049 232 K CA 1.743 58.100 56.287 0.118 0.000 0.929 232 K CB -0.613 31.936 32.500 0.083 0.000 0.714 232 K HN 0.392 nan 8.250 nan 0.000 0.440 233 M N -0.268 119.430 119.600 0.163 0.000 2.059 233 M HA -0.177 4.303 4.480 0.000 0.000 0.259 233 M C 2.120 178.533 176.300 0.188 0.000 1.072 233 M CA 1.421 56.809 55.300 0.147 0.000 1.117 233 M CB -0.363 32.307 32.600 0.117 0.000 1.320 233 M HN -0.147 nan 8.290 nan 0.000 0.408 234 V N -0.060 120.005 119.914 0.252 0.000 2.511 234 V HA -0.267 3.853 4.120 0.000 0.000 0.257 234 V C 2.122 178.350 176.094 0.224 0.000 1.088 234 V CA 1.632 64.089 62.300 0.261 0.000 1.098 234 V CB -0.776 31.245 31.823 0.330 0.000 0.674 234 V HN 0.330 nan 8.190 nan 0.000 0.470 235 V N -0.734 119.320 119.914 0.233 0.000 2.331 235 V HA -0.101 4.019 4.120 0.000 0.000 0.242 235 V C 2.406 178.629 176.094 0.215 0.000 1.034 235 V CA 1.552 63.962 62.300 0.184 0.000 1.027 235 V CB -0.535 31.357 31.823 0.116 0.000 0.667 235 V HN 0.536 nan 8.190 nan 0.000 0.457 236 E N 0.447 120.762 120.200 0.192 0.000 2.051 236 E HA -0.176 4.174 4.350 0.000 0.000 0.192 236 E C 2.230 178.984 176.600 0.258 0.000 0.991 236 E CA 1.387 57.930 56.400 0.238 0.000 0.799 236 E CB -0.437 29.331 29.700 0.113 0.000 0.748 236 E HN 0.481 nan 8.360 nan 0.000 0.449 237 S N 1.091 116.891 115.700 0.166 0.000 2.337 237 S HA -0.398 4.072 4.470 0.000 0.000 0.399 237 S C 2.049 176.702 174.600 0.088 0.000 1.134 237 S CA 2.488 60.762 58.200 0.123 0.000 2.090 237 S CB -0.989 62.282 63.200 0.119 0.000 1.665 237 S HN 0.584 nan 8.310 nan 0.000 0.502 238 A N 0.280 123.114 122.820 0.023 0.000 1.894 238 A HA -0.249 4.071 4.320 0.000 0.000 0.220 238 A C 1.848 179.369 177.584 -0.106 0.000 1.237 238 A CA 2.697 54.672 52.037 -0.103 0.000 0.660 238 A CB -1.422 17.403 19.000 -0.291 0.000 0.835 238 A HN 0.690 nan 8.150 nan 0.000 0.461 239 Y N -0.068 120.238 120.300 0.009 0.000 2.097 239 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 239 Y C 2.730 178.632 175.900 0.003 0.000 1.152 239 Y CA 1.688 59.791 58.100 0.005 0.000 1.136 239 Y CB -0.291 38.171 38.460 0.003 0.000 0.975 239 Y HN 0.345 nan 8.280 nan 0.000 0.498 240 E N -0.298 120.015 120.200 0.188 0.000 2.106 240 E HA -0.132 4.218 4.350 0.000 0.000 0.192 240 E C 2.387 179.019 176.600 0.054 0.000 0.984 240 E CA 1.230 57.693 56.400 0.106 0.000 0.806 240 E CB -0.401 29.353 29.700 0.090 0.000 0.750 240 E HN 0.313 nan 8.360 nan 0.000 0.458 241 V N 1.748 121.686 119.914 0.040 0.000 2.407 241 V HA -0.236 3.884 4.120 0.000 0.000 0.248 241 V C 2.334 178.403 176.094 -0.041 0.000 1.055 241 V CA 1.404 63.703 62.300 -0.002 0.000 1.049 241 V CB -0.411 31.412 31.823 -0.000 0.000 0.662 241 V HN 0.209 nan 8.190 nan 0.000 0.455 242 I N -0.475 120.079 120.570 -0.026 0.000 2.614 242 I HA -0.196 3.974 4.170 0.000 0.000 0.258 242 I C 2.509 178.612 176.117 -0.023 0.000 1.189 242 I CA 1.286 62.562 61.300 -0.040 0.000 1.462 242 I CB -0.328 37.659 38.000 -0.021 0.000 1.092 242 I HN 0.236 nan 8.210 nan 0.000 0.442 243 K N 0.968 121.372 120.400 0.007 0.000 2.155 243 K HA -0.109 4.211 4.320 0.000 0.000 0.203 243 K C 2.004 178.595 176.600 -0.014 0.000 1.052 243 K CA 1.154 57.447 56.287 0.010 0.000 0.948 243 K CB 0.168 32.690 32.500 0.038 0.000 0.728 243 K HN 0.302 nan 8.250 nan 0.000 0.448 244 L N 0.325 121.528 121.223 -0.033 0.000 2.130 244 L HA -0.057 4.283 4.340 0.000 0.000 0.200 244 L C 1.686 178.506 176.870 -0.084 0.000 1.075 244 L CA 1.076 55.890 54.840 -0.043 0.000 0.768 244 L CB 0.002 42.042 42.059 -0.032 0.000 0.933 244 L HN 0.049 nan 8.230 nan 0.000 0.451 245 K N -0.936 119.366 120.400 -0.163 0.000 2.506 245 K HA 0.407 4.727 4.320 0.000 0.000 0.204 245 K C 1.003 177.289 176.600 -0.524 0.000 1.045 245 K CA 0.420 56.528 56.287 -0.299 0.000 1.074 245 K CB 1.006 33.303 32.500 -0.338 0.000 0.842 245 K HN 0.110 nan 8.250 nan 0.000 0.514 246 G N 1.072 109.712 108.800 -0.267 0.000 2.302 246 G HA2 -0.372 3.588 3.960 0.000 0.000 0.263 246 G HA3 -0.372 3.588 3.960 0.000 0.000 0.263 246 G C -0.087 174.801 174.900 -0.021 0.000 0.995 246 G CA 1.248 46.282 45.100 -0.110 0.000 0.622 246 G HN 0.640 nan 8.290 nan 0.000 0.538 247 Y N -2.435 117.842 120.300 -0.037 0.000 2.818 247 Y HA 0.688 5.238 4.550 0.000 0.000 0.341 247 Y C -0.267 175.588 175.900 -0.075 0.000 1.283 247 Y CA -0.623 57.438 58.100 -0.065 0.000 1.075 247 Y CB 0.385 38.791 38.460 -0.089 0.000 1.370 247 Y HN 0.824 nan 8.280 nan 0.000 0.448 248 T N -0.883 113.772 114.554 0.168 0.000 2.907 248 T HA 0.632 4.982 4.350 0.000 0.000 0.292 248 T C -0.697 174.028 174.700 0.043 0.000 1.043 248 T CA -0.052 62.096 62.100 0.081 0.000 1.003 248 T CB 1.989 70.881 68.868 0.041 0.000 1.084 248 T HN 1.122 nan 8.240 nan 0.000 0.483 249 N N -0.123 118.494 118.700 -0.137 0.000 2.011 249 N HA 0.082 4.822 4.740 0.000 0.000 0.254 249 N C 0.897 176.296 175.510 -0.185 0.000 1.205 249 N CA -0.338 52.525 53.050 -0.312 0.000 0.783 249 N CB -0.395 37.700 38.487 -0.653 0.000 1.472 249 N HN 0.708 nan 8.380 nan 0.000 0.524 250 W N 1.762 123.103 121.300 0.069 0.000 2.444 250 W HA 0.399 5.059 4.660 0.000 0.000 0.308 250 W C 2.578 179.112 176.519 0.024 0.000 1.183 250 W CA 0.979 58.347 57.345 0.038 0.000 1.340 250 W CB -0.211 29.266 29.460 0.028 0.000 1.138 250 W HN 0.191 nan 8.180 nan 0.000 0.510 251 A N 0.713 123.687 122.820 0.256 0.000 1.865 251 A HA -0.255 4.065 4.320 0.000 0.000 0.217 251 A C 1.888 179.540 177.584 0.114 0.000 1.191 251 A CA 1.961 54.085 52.037 0.145 0.000 0.623 251 A CB -1.128 17.936 19.000 0.108 0.000 0.826 251 A HN 0.276 nan 8.150 nan 0.000 0.444 252 I N 0.231 120.855 120.570 0.091 0.000 2.194 252 I HA -0.189 3.981 4.170 0.000 0.000 0.246 252 I C 2.247 178.400 176.117 0.059 0.000 1.093 252 I CA 1.920 63.254 61.300 0.057 0.000 1.355 252 I CB -0.760 37.257 38.000 0.029 0.000 1.046 252 I HN 0.226 nan 8.210 nan 0.000 0.413 253 G N 0.110 108.960 108.800 0.083 0.000 2.404 253 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 253 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 253 G C 1.660 176.620 174.900 0.101 0.000 1.189 253 G CA 0.858 46.012 45.100 0.090 0.000 0.789 253 G HN 0.452 nan 8.290 nan 0.000 0.533 254 L N 1.546 122.846 121.223 0.128 0.000 2.129 254 L HA -0.138 4.202 4.340 0.000 0.000 0.212 254 L C 3.169 180.088 176.870 0.082 0.000 1.087 254 L CA 1.753 56.654 54.840 0.101 0.000 0.757 254 L CB -0.242 41.876 42.059 0.098 0.000 0.896 254 L HN 0.444 nan 8.230 nan 0.000 0.434 255 S N -1.795 113.952 115.700 0.078 0.000 2.470 255 S HA -0.029 4.441 4.470 0.000 0.000 0.225 255 S C 1.859 176.491 174.600 0.053 0.000 1.006 255 S CA 0.536 58.781 58.200 0.076 0.000 0.934 255 S CB -0.112 63.133 63.200 0.075 0.000 0.778 255 S HN 0.133 nan 8.310 nan 0.000 0.517 256 V N 2.046 121.984 119.914 0.039 0.000 2.379 256 V HA 0.053 4.173 4.120 0.000 0.000 0.245 256 V C 3.083 179.185 176.094 0.014 0.000 1.044 256 V CA 1.588 63.897 62.300 0.016 0.000 1.036 256 V CB -1.093 30.739 31.823 0.015 0.000 0.664 256 V HN 0.654 nan 8.190 nan 0.000 0.453 257 A N -0.324 122.517 122.820 0.034 0.000 2.015 257 A HA -0.264 4.056 4.320 0.000 0.000 0.219 257 A C 1.940 179.548 177.584 0.039 0.000 1.163 257 A CA 1.984 54.042 52.037 0.036 0.000 0.646 257 A CB -0.564 18.466 19.000 0.049 0.000 0.806 257 A HN 0.636 nan 8.150 nan 0.000 0.448 258 D N -0.268 120.165 120.400 0.054 0.000 2.149 258 D HA -0.075 4.565 4.640 0.000 0.000 0.201 258 D C 1.817 178.138 176.300 0.036 0.000 0.972 258 D CA 0.992 55.046 54.000 0.091 0.000 0.835 258 D CB -0.114 40.776 40.800 0.151 0.000 0.966 258 D HN 0.444 nan 8.370 nan 0.000 0.476 259 L N -0.081 121.099 121.223 -0.072 0.000 2.072 259 L HA -0.041 4.299 4.340 0.000 0.000 0.205 259 L C 2.457 179.263 176.870 -0.106 0.000 1.079 259 L CA 0.655 55.354 54.840 -0.234 0.000 0.752 259 L CB -0.399 41.535 42.059 -0.209 0.000 0.906 259 L HN 0.112 nan 8.230 nan 0.000 0.436 260 I N -0.335 120.210 120.570 -0.042 0.000 2.394 260 I HA -0.247 3.923 4.170 0.000 0.000 0.251 260 I C 2.644 178.763 176.117 0.003 0.000 1.136 260 I CA 1.124 62.415 61.300 -0.015 0.000 1.425 260 I CB -0.222 37.778 38.000 -0.001 0.000 1.079 260 I HN 0.314 nan 8.210 nan 0.000 0.425 261 E N 0.493 120.703 120.200 0.017 0.000 2.015 261 E HA -0.223 4.127 4.350 0.000 0.000 0.191 261 E C 2.344 178.969 176.600 0.042 0.000 0.991 261 E CA 1.499 57.920 56.400 0.035 0.000 0.802 261 E CB -0.016 29.715 29.700 0.052 0.000 0.759 261 E HN 0.257 nan 8.360 nan 0.000 0.447 262 S N -0.114 115.620 115.700 0.056 0.000 2.381 262 S HA -0.230 4.240 4.470 0.000 0.000 0.230 262 S C 1.916 176.543 174.600 0.045 0.000 1.052 262 S CA 1.798 60.048 58.200 0.083 0.000 1.068 262 S CB -0.128 63.139 63.200 0.113 0.000 0.918 262 S HN 0.262 nan 8.310 nan 0.000 0.448 263 M N -0.269 119.339 119.600 0.013 0.000 2.357 263 M HA 0.121 4.601 4.480 0.000 0.000 0.266 263 M C 1.910 178.222 176.300 0.021 0.000 1.095 263 M CA 0.762 56.070 55.300 0.014 0.000 1.156 263 M CB -0.254 32.345 32.600 -0.002 0.000 1.365 263 M HN 0.261 nan 8.290 nan 0.000 0.447 264 L N 0.074 121.308 121.223 0.019 0.000 2.201 264 L HA -0.155 4.185 4.340 0.000 0.000 0.212 264 L C 1.941 178.825 176.870 0.023 0.000 1.105 264 L CA 1.030 55.882 54.840 0.020 0.000 0.775 264 L CB -0.464 41.606 42.059 0.018 0.000 0.913 264 L HN 0.262 nan 8.230 nan 0.000 0.440 265 K N -0.069 120.348 120.400 0.028 0.000 2.404 265 K HA 0.008 4.328 4.320 0.000 0.000 0.194 265 K C 0.265 176.884 176.600 0.031 0.000 1.023 265 K CA -0.057 56.248 56.287 0.030 0.000 1.094 265 K CB -0.068 32.454 32.500 0.036 0.000 0.841 265 K HN 0.278 nan 8.250 nan 0.000 0.523 266 N N 1.519 120.238 118.700 0.032 0.000 2.696 266 N HA -0.195 4.546 4.740 0.000 0.000 0.256 266 N C 0.094 175.625 175.510 0.035 0.000 1.031 266 N CA 0.014 53.082 53.050 0.030 0.000 0.730 266 N CB -0.461 38.040 38.487 0.023 0.000 0.894 266 N HN 0.111 nan 8.380 nan 0.000 0.544 267 L N 0.770 122.022 121.223 0.048 0.000 2.470 267 L HA 0.245 4.585 4.340 0.000 0.000 0.219 267 L C 0.964 177.870 176.870 0.060 0.000 1.071 267 L CA 1.475 56.348 54.840 0.055 0.000 0.850 267 L CB -0.430 41.672 42.059 0.072 0.000 1.040 267 L HN 0.366 nan 8.230 nan 0.000 0.475 268 S N 0.670 116.411 115.700 0.068 0.000 3.711 268 S HA -0.187 4.283 4.470 0.000 0.000 0.374 268 S C 0.595 175.243 174.600 0.080 0.000 0.969 268 S CA 0.508 58.748 58.200 0.066 0.000 1.198 268 S CB -1.148 62.075 63.200 0.038 0.000 0.903 268 S HN 0.460 nan 8.310 nan 0.000 0.493 269 R N -0.270 120.304 120.500 0.122 0.000 2.596 269 R HA 0.660 5.000 4.340 0.000 0.000 0.267 269 R C 0.527 176.921 176.300 0.157 0.000 1.026 269 R CA -0.683 55.486 56.100 0.114 0.000 1.087 269 R CB 0.685 31.054 30.300 0.115 0.000 1.132 269 R HN 0.338 nan 8.270 nan 0.000 0.531 270 I N 0.610 121.237 120.570 0.094 0.000 2.488 270 I HA 0.263 4.433 4.170 0.000 0.000 0.299 270 I C -0.471 175.705 176.117 0.099 0.000 0.984 270 I CA -0.373 61.016 61.300 0.148 0.000 1.250 270 I CB 1.110 39.194 38.000 0.140 0.000 1.389 270 I HN 0.439 nan 8.210 nan 0.000 0.488 271 H N 4.000 123.207 119.070 0.228 0.000 3.042 271 H HA 0.243 4.799 4.556 0.000 0.000 0.345 271 H C -2.499 172.985 175.328 0.261 0.000 1.052 271 H CA -1.282 54.909 56.048 0.237 0.000 1.311 271 H CB 2.042 31.885 29.762 0.134 0.000 1.810 271 H HN 0.320 nan 8.280 nan 0.000 0.505 272 P HA 0.001 nan 4.420 nan 0.000 0.259 272 P C -0.495 176.937 177.300 0.221 0.000 1.635 272 P CA 0.003 63.316 63.100 0.356 0.000 1.199 272 P CB -0.065 31.878 31.700 0.405 0.000 1.850 273 V N -0.080 119.941 119.914 0.177 0.000 2.815 273 V HA 0.565 4.685 4.120 0.000 0.000 0.314 273 V C 0.325 176.479 176.094 0.100 0.000 1.064 273 V CA -1.039 61.334 62.300 0.122 0.000 0.952 273 V CB 1.735 33.618 31.823 0.100 0.000 1.020 273 V HN 0.135 nan 8.190 nan 0.000 0.439 274 S N 1.702 117.467 115.700 0.109 0.000 2.564 274 S HA 0.607 5.077 4.470 0.000 0.000 0.278 274 S C 0.090 174.800 174.600 0.184 0.000 1.333 274 S CA 0.442 58.731 58.200 0.148 0.000 1.048 274 S CB 0.618 63.932 63.200 0.190 0.000 0.900 274 S HN 1.337 nan 8.310 nan 0.000 0.505 275 T N 2.579 117.200 114.554 0.111 0.000 2.733 275 T HA 0.269 4.619 4.350 0.000 0.000 0.312 275 T C -1.265 172.978 174.700 -0.762 0.000 1.590 275 T CA -0.775 61.242 62.100 -0.138 0.000 1.005 275 T CB 0.612 69.402 68.868 -0.130 0.000 1.528 275 T HN 0.458 nan 8.240 nan 0.000 0.496 276 M N 3.860 122.615 119.600 -1.408 0.000 2.268 276 M HA 0.215 4.695 4.480 0.000 0.000 0.349 276 M C 1.315 177.245 176.300 -0.617 0.000 1.485 276 M CA 0.232 54.685 55.300 -1.412 0.000 1.094 276 M CB 0.602 32.401 32.600 -1.335 0.000 1.843 276 M HN 0.642 nan 8.290 nan 0.000 0.460 277 V N 2.518 122.187 119.914 -0.408 0.000 3.431 277 V HA 0.153 4.274 4.120 0.000 0.000 0.253 277 V C 0.866 176.861 176.094 -0.165 0.000 1.184 277 V CA -0.086 62.087 62.300 -0.211 0.000 1.104 277 V CB -0.818 30.950 31.823 -0.092 0.000 0.799 277 V HN 0.846 nan 8.190 nan 0.000 0.462 278 K N 2.104 122.405 120.400 -0.165 0.000 2.548 278 K HA 0.208 4.528 4.320 0.000 0.000 0.277 278 K C 1.172 177.691 176.600 -0.134 0.000 1.001 278 K CA 1.578 57.789 56.287 -0.126 0.000 1.102 278 K CB -0.327 32.106 32.500 -0.112 0.000 0.848 278 K HN 0.922 nan 8.250 nan 0.000 0.487 279 G N 3.178 111.904 108.800 -0.123 0.000 2.176 279 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 279 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 279 G C -0.209 174.564 174.900 -0.212 0.000 0.986 279 G CA 0.251 45.266 45.100 -0.141 0.000 0.643 279 G HN 0.549 nan 8.290 nan 0.000 0.522 280 M N -0.299 119.166 119.600 -0.225 0.000 2.125 280 M HA 0.568 5.048 4.480 0.000 0.000 0.321 280 M C 0.229 176.388 176.300 -0.234 0.000 0.983 280 M CA -0.845 54.200 55.300 -0.425 0.000 0.934 280 M CB 1.127 33.529 32.600 -0.330 0.000 1.542 280 M HN 0.300 nan 8.290 nan 0.000 0.424 281 Y N 1.379 121.646 120.300 -0.055 0.000 3.108 281 Y HA -0.228 4.322 4.550 0.000 0.000 0.208 281 Y C 1.240 177.117 175.900 -0.038 0.000 1.245 281 Y CA 0.780 58.854 58.100 -0.043 0.000 1.171 281 Y CB -2.435 35.999 38.460 -0.043 0.000 1.331 281 Y HN 1.134 nan 8.280 nan 0.000 0.534 282 G N -0.537 108.272 108.800 0.014 0.000 2.198 282 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 282 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 282 G C 0.024 174.923 174.900 -0.002 0.000 1.025 282 G CA -0.024 45.077 45.100 0.003 0.000 0.769 282 G HN 0.538 nan 8.290 nan 0.000 0.507 283 I N -0.132 120.431 120.570 -0.012 0.000 2.634 283 I HA 0.283 4.453 4.170 0.000 0.000 0.284 283 I C 1.362 177.444 176.117 -0.057 0.000 1.124 283 I CA 0.439 61.722 61.300 -0.028 0.000 1.417 283 I CB 1.078 39.059 38.000 -0.033 0.000 1.396 283 I HN 0.241 nan 8.210 nan 0.000 0.571 284 E N 2.748 122.905 120.200 -0.072 0.000 2.511 284 E HA 0.171 4.521 4.350 0.000 0.000 0.209 284 E C -0.297 176.196 176.600 -0.179 0.000 0.986 284 E CA -0.061 56.278 56.400 -0.102 0.000 0.974 284 E CB 0.348 29.999 29.700 -0.081 0.000 1.030 284 E HN 0.585 nan 8.360 nan 0.000 0.490 285 N N 1.182 119.756 118.700 -0.210 0.000 2.473 285 N HA 0.105 4.845 4.740 0.000 0.000 0.291 285 N C -0.831 174.554 175.510 -0.209 0.000 1.083 285 N CA -0.322 52.500 53.050 -0.380 0.000 0.951 285 N CB 1.027 39.230 38.487 -0.473 0.000 1.164 285 N HN -0.022 nan 8.380 nan 0.000 0.480 286 E N 1.655 121.731 120.200 -0.206 0.000 1.833 286 E HA 0.076 4.426 4.350 0.000 0.000 0.258 286 E C -1.058 175.786 176.600 0.407 0.000 1.257 286 E CA 0.172 56.670 56.400 0.164 0.000 1.003 286 E CB 0.234 30.157 29.700 0.373 0.000 1.068 286 E HN 0.115 nan 8.360 nan 0.000 0.422 287 V N 3.774 123.865 119.914 0.295 0.000 3.048 287 V HA 0.366 4.486 4.120 0.000 0.000 0.303 287 V C -1.477 174.789 176.094 0.287 0.000 1.214 287 V CA -0.796 61.739 62.300 0.391 0.000 0.984 287 V CB 1.866 33.794 31.823 0.175 0.000 1.054 287 V HN 0.337 nan 8.190 nan 0.000 0.430 288 F N 5.282 125.303 119.950 0.120 0.000 2.444 288 F HA 0.852 5.379 4.527 0.000 0.000 0.342 288 F C 0.003 175.844 175.800 0.068 0.000 1.121 288 F CA -0.677 57.366 58.000 0.072 0.000 0.997 288 F CB 1.532 40.590 39.000 0.096 0.000 1.130 288 F HN 0.202 nan 8.300 nan 0.000 0.454 289 L N 0.173 121.475 121.223 0.132 0.000 2.502 289 L HA 0.596 4.936 4.340 0.000 0.000 0.253 289 L C -0.409 176.508 176.870 0.078 0.000 1.070 289 L CA -1.143 53.767 54.840 0.117 0.000 0.871 289 L CB 1.725 43.837 42.059 0.088 0.000 1.487 289 L HN 0.184 nan 8.230 nan 0.000 0.408 290 S N 1.514 117.265 115.700 0.084 0.000 2.439 290 S HA 0.657 5.127 4.470 0.000 0.000 0.282 290 S C -0.419 174.215 174.600 0.056 0.000 1.170 290 S CA -0.405 57.844 58.200 0.082 0.000 1.054 290 S CB -0.071 63.192 63.200 0.105 0.000 0.956 290 S HN 0.284 nan 8.310 nan 0.000 0.490 291 L N 4.358 125.604 121.223 0.038 0.000 2.319 291 L HA 0.517 4.857 4.340 0.000 0.000 0.267 291 L C -2.401 174.468 176.870 -0.001 0.000 1.011 291 L CA -2.985 51.855 54.840 0.000 0.000 0.818 291 L CB 1.764 43.816 42.059 -0.013 0.000 1.316 291 L HN 0.283 nan 8.230 nan 0.000 0.432 292 P HA -0.020 nan 4.420 nan 0.000 0.260 292 P C -1.224 176.040 177.300 -0.061 0.000 1.172 292 P CA 0.179 63.170 63.100 -0.182 0.000 0.760 292 P CB 0.212 31.578 31.700 -0.557 0.000 0.773 293 C N 3.530 122.856 119.300 0.043 0.000 3.285 293 C HA 0.450 4.910 4.460 0.000 0.000 0.325 293 C C -0.265 174.783 174.990 0.096 0.000 1.304 293 C CA -0.687 58.356 59.018 0.042 0.000 1.319 293 C CB 1.196 28.960 27.740 0.039 0.000 1.640 293 C HN 0.424 nan 8.230 nan 0.000 0.477 294 I N 2.443 123.051 120.570 0.062 0.000 2.315 294 I HA 0.357 4.527 4.170 0.000 0.000 0.291 294 I C -0.660 175.504 176.117 0.079 0.000 1.006 294 I CA -0.102 61.243 61.300 0.075 0.000 1.265 294 I CB 0.700 38.720 38.000 0.034 0.000 1.387 294 I HN 0.349 nan 8.210 nan 0.000 0.475 295 L N 7.259 128.549 121.223 0.113 0.000 2.337 295 L HA 0.339 4.679 4.340 0.000 0.000 0.269 295 L C -0.366 176.543 176.870 0.064 0.000 1.018 295 L CA -0.353 54.534 54.840 0.078 0.000 0.876 295 L CB 0.563 42.657 42.059 0.058 0.000 1.236 295 L HN 0.710 nan 8.230 nan 0.000 0.436 296 N N 1.871 120.598 118.700 0.044 0.000 3.124 296 N HA 0.424 5.164 4.740 0.000 0.000 0.350 296 N C 0.840 176.369 175.510 0.032 0.000 1.411 296 N CA -0.202 52.870 53.050 0.037 0.000 0.729 296 N CB 0.396 38.898 38.487 0.026 0.000 1.379 296 N HN 0.208 nan 8.380 nan 0.000 0.599 297 A N -0.868 121.969 122.820 0.028 0.000 2.119 297 A HA 0.038 4.358 4.320 0.000 0.000 0.216 297 A C 1.875 179.485 177.584 0.043 0.000 1.152 297 A CA 0.530 52.585 52.037 0.030 0.000 0.708 297 A CB -0.614 18.401 19.000 0.025 0.000 0.805 297 A HN 0.546 nan 8.150 nan 0.000 0.460 298 R N -0.960 119.566 120.500 0.042 0.000 2.148 298 R HA 0.228 4.568 4.340 0.000 0.000 0.223 298 R C 1.333 177.725 176.300 0.154 0.000 1.088 298 R CA 0.650 56.794 56.100 0.074 0.000 0.985 298 R CB -0.178 30.111 30.300 -0.017 0.000 0.880 298 R HN 0.608 nan 8.270 nan 0.000 0.451 299 G N 0.595 109.452 108.800 0.095 0.000 2.317 299 G HA2 -0.182 3.778 3.960 0.000 0.000 0.196 299 G HA3 -0.182 3.778 3.960 0.000 0.000 0.196 299 G C -1.630 173.316 174.900 0.077 0.000 1.255 299 G CA -0.539 44.617 45.100 0.093 0.000 1.243 299 G HN 0.093 nan 8.290 nan 0.000 0.535 300 L N 2.574 123.848 121.223 0.086 0.000 2.278 300 L HA 0.709 5.049 4.340 0.000 0.000 0.287 300 L C 1.535 178.447 176.870 0.070 0.000 1.072 300 L CA 1.294 56.172 54.840 0.063 0.000 0.819 300 L CB 0.385 42.474 42.059 0.050 0.000 1.176 300 L HN 1.179 nan 8.230 nan 0.000 0.435 301 T N -0.184 114.386 114.554 0.027 0.000 3.040 301 T HA 0.383 4.733 4.350 0.000 0.000 0.266 301 T C 0.380 175.062 174.700 -0.030 0.000 1.005 301 T CA 0.322 62.413 62.100 -0.014 0.000 0.906 301 T CB -0.253 68.588 68.868 -0.044 0.000 1.082 301 T HN 0.796 nan 8.240 nan 0.000 0.531 302 S N -0.648 115.038 115.700 -0.023 0.000 2.656 302 S HA 0.664 5.134 4.470 0.000 0.000 0.265 302 S C -1.627 172.948 174.600 -0.042 0.000 1.110 302 S CA -0.760 57.415 58.200 -0.041 0.000 0.821 302 S CB 1.331 64.506 63.200 -0.042 0.000 1.099 302 S HN 0.183 nan 8.310 nan 0.000 0.471 303 V N 0.851 120.728 119.914 -0.061 0.000 3.126 303 V HA 0.625 4.745 4.120 0.000 0.000 0.314 303 V C -0.917 175.130 176.094 -0.079 0.000 1.138 303 V CA -1.070 61.190 62.300 -0.068 0.000 1.034 303 V CB 1.900 33.674 31.823 -0.081 0.000 1.075 303 V HN 0.882 nan 8.190 nan 0.000 0.442 304 I N 1.977 122.488 120.570 -0.097 0.000 2.304 304 I HA 0.292 4.462 4.170 0.000 0.000 0.291 304 I C 0.255 176.323 176.117 -0.083 0.000 1.018 304 I CA -0.110 61.121 61.300 -0.114 0.000 1.260 304 I CB 0.495 38.381 38.000 -0.191 0.000 1.390 304 I HN 0.672 nan 8.210 nan 0.000 0.475 305 N N 7.084 125.738 118.700 -0.077 0.000 2.400 305 N HA 0.101 4.841 4.740 0.000 0.000 0.267 305 N C -0.363 175.134 175.510 -0.023 0.000 1.208 305 N CA -0.128 52.886 53.050 -0.060 0.000 0.951 305 N CB 0.514 38.951 38.487 -0.083 0.000 1.227 305 N HN 0.522 nan 8.380 nan 0.000 0.488 306 Q N 1.305 121.142 119.800 0.061 0.000 2.257 306 Q HA 0.248 4.588 4.340 0.000 0.000 0.262 306 Q C -0.501 175.564 176.000 0.109 0.000 0.997 306 Q CA -0.857 54.967 55.803 0.034 0.000 0.873 306 Q CB 2.115 30.825 28.738 -0.045 0.000 1.312 306 Q HN 0.313 nan 8.270 nan 0.000 0.450 307 K N 2.639 123.057 120.400 0.031 0.000 2.292 307 K HA 0.250 4.570 4.320 0.000 0.000 0.290 307 K C -1.182 175.404 176.600 -0.023 0.000 1.083 307 K CA -0.063 56.246 56.287 0.036 0.000 0.918 307 K CB 0.087 32.592 32.500 0.009 0.000 1.089 307 K HN 0.513 nan 8.250 nan 0.000 0.473 308 L N 5.758 126.948 121.223 -0.056 0.000 2.287 308 L HA 0.326 4.666 4.340 0.000 0.000 0.287 308 L C 0.002 176.811 176.870 -0.101 0.000 1.022 308 L CA -1.159 53.573 54.840 -0.180 0.000 0.814 308 L CB 1.319 43.073 42.059 -0.508 0.000 1.217 308 L HN 0.520 nan 8.230 nan 0.000 0.420 309 K N 1.414 121.779 120.400 -0.059 0.000 2.286 309 K HA 0.005 4.325 4.320 0.000 0.000 0.256 309 K C 0.517 177.104 176.600 -0.022 0.000 0.999 309 K CA -0.301 55.975 56.287 -0.018 0.000 0.908 309 K CB 0.673 33.180 32.500 0.012 0.000 0.981 309 K HN 0.428 nan 8.250 nan 0.000 0.500 310 D N 1.785 122.186 120.400 0.001 0.000 2.242 310 D HA -0.218 4.422 4.640 0.000 0.000 0.193 310 D C 1.100 177.404 176.300 0.007 0.000 1.005 310 D CA 2.079 56.083 54.000 0.007 0.000 0.856 310 D CB -0.263 40.546 40.800 0.015 0.000 1.001 310 D HN 0.732 nan 8.370 nan 0.000 0.452 311 D N -0.009 120.406 120.400 0.023 0.000 2.389 311 D HA -0.142 4.498 4.640 0.000 0.000 0.221 311 D C 1.421 177.745 176.300 0.040 0.000 0.974 311 D CA 0.889 54.913 54.000 0.039 0.000 0.923 311 D CB -0.448 40.388 40.800 0.059 0.000 0.892 311 D HN 0.434 nan 8.370 nan 0.000 0.518 312 E N -0.142 120.063 120.200 0.009 0.000 2.079 312 E HA 0.009 4.359 4.350 0.000 0.000 0.191 312 E C 2.305 178.868 176.600 -0.062 0.000 0.961 312 E CA 0.368 56.751 56.400 -0.029 0.000 0.823 312 E CB 0.220 29.871 29.700 -0.081 0.000 0.789 312 E HN 0.068 nan 8.360 nan 0.000 0.459 313 V N 1.838 121.701 119.914 -0.084 0.000 2.407 313 V HA -0.261 3.859 4.120 0.000 0.000 0.248 313 V C 2.289 178.375 176.094 -0.014 0.000 1.055 313 V CA 1.734 63.987 62.300 -0.078 0.000 1.049 313 V CB -0.832 30.962 31.823 -0.049 0.000 0.662 313 V HN 0.298 nan 8.190 nan 0.000 0.455 314 A N -0.451 122.369 122.820 0.001 0.000 1.842 314 A HA -0.395 3.925 4.320 0.000 0.000 0.217 314 A C 2.188 179.785 177.584 0.021 0.000 1.206 314 A CA 2.552 54.600 52.037 0.018 0.000 0.630 314 A CB -0.886 18.128 19.000 0.023 0.000 0.839 314 A HN 0.535 nan 8.150 nan 0.000 0.447 315 Q N -1.330 118.483 119.800 0.023 0.000 2.165 315 Q HA -0.242 4.098 4.340 0.000 0.000 0.215 315 Q C 2.031 178.047 176.000 0.026 0.000 1.010 315 Q CA 2.060 57.882 55.803 0.032 0.000 0.896 315 Q CB -0.290 28.472 28.738 0.039 0.000 0.956 315 Q HN 0.547 nan 8.270 nan 0.000 0.413 316 L N 0.438 121.664 121.223 0.006 0.000 2.017 316 L HA -0.204 4.136 4.340 0.000 0.000 0.208 316 L C 2.221 179.111 176.870 0.033 0.000 1.073 316 L CA 1.844 56.690 54.840 0.009 0.000 0.745 316 L CB -1.061 40.985 42.059 -0.022 0.000 0.894 316 L HN 0.254 nan 8.230 nan 0.000 0.432 317 K N -0.025 120.395 120.400 0.034 0.000 2.025 317 K HA -0.196 4.124 4.320 0.000 0.000 0.207 317 K C 2.036 178.665 176.600 0.049 0.000 1.049 317 K CA 0.981 57.294 56.287 0.042 0.000 0.933 317 K CB -0.089 32.434 32.500 0.038 0.000 0.714 317 K HN 0.206 nan 8.250 nan 0.000 0.438 318 K N 0.742 121.170 120.400 0.045 0.000 2.103 318 K HA -0.127 4.193 4.320 0.000 0.000 0.207 318 K C 2.110 178.744 176.600 0.056 0.000 1.048 318 K CA 1.541 57.857 56.287 0.049 0.000 0.930 318 K CB 0.035 32.561 32.500 0.042 0.000 0.716 318 K HN -0.059 nan 8.250 nan 0.000 0.444 319 S N 0.425 116.159 115.700 0.056 0.000 2.354 319 S HA -0.147 4.323 4.470 0.000 0.000 0.219 319 S C 1.945 176.590 174.600 0.076 0.000 1.035 319 S CA 1.370 59.609 58.200 0.064 0.000 1.037 319 S CB -0.363 62.875 63.200 0.063 0.000 0.956 319 S HN 0.562 nan 8.310 nan 0.000 0.428 320 A N 1.056 123.921 122.820 0.074 0.000 2.225 320 A HA -0.104 4.216 4.320 0.000 0.000 0.215 320 A C 1.610 179.261 177.584 0.112 0.000 1.164 320 A CA 1.206 53.295 52.037 0.088 0.000 0.710 320 A CB -0.365 18.673 19.000 0.064 0.000 0.780 320 A HN 0.367 nan 8.150 nan 0.000 0.473 321 D N -0.279 120.183 120.400 0.104 0.000 2.255 321 D HA -0.069 4.571 4.640 0.000 0.000 0.224 321 D C 2.328 178.702 176.300 0.123 0.000 0.997 321 D CA 2.169 56.246 54.000 0.128 0.000 0.906 321 D CB -0.788 40.069 40.800 0.094 0.000 1.047 321 D HN 0.447 nan 8.370 nan 0.000 0.458 322 T N 2.022 116.624 114.554 0.080 0.000 2.635 322 T HA -0.248 4.102 4.350 0.000 0.000 0.265 322 T C 2.061 176.795 174.700 0.056 0.000 1.058 322 T CA 1.085 63.218 62.100 0.055 0.000 1.162 322 T CB -0.737 68.159 68.868 0.047 0.000 0.859 322 T HN -0.006 nan 8.240 nan 0.000 0.449 323 L N 0.176 121.448 121.223 0.081 0.000 1.965 323 L HA -0.161 4.179 4.340 0.000 0.000 0.226 323 L C 2.378 179.309 176.870 0.102 0.000 1.083 323 L CA 2.281 57.174 54.840 0.088 0.000 0.790 323 L CB -1.743 40.388 42.059 0.121 0.000 0.898 323 L HN 0.645 nan 8.230 nan 0.000 0.439 324 W N 0.762 122.026 121.300 -0.059 0.000 2.363 324 W HA -0.259 4.401 4.660 0.000 0.000 0.296 324 W C 2.343 178.820 176.519 -0.071 0.000 1.212 324 W CA 1.401 58.693 57.345 -0.089 0.000 1.260 324 W CB -0.105 29.329 29.460 -0.043 0.000 1.131 324 W HN 0.384 nan 8.180 nan 0.000 0.530 325 D N 1.119 121.477 120.400 -0.071 0.000 2.103 325 D HA -0.254 4.386 4.640 0.000 0.000 0.190 325 D C 2.067 178.218 176.300 -0.248 0.000 0.997 325 D CA 2.336 56.227 54.000 -0.181 0.000 0.833 325 D CB -0.402 40.365 40.800 -0.055 0.000 0.961 325 D HN -0.005 nan 8.370 nan 0.000 0.447 326 I N 1.084 121.556 120.570 -0.163 0.000 2.087 326 I HA -0.304 3.866 4.170 0.000 0.000 0.240 326 I C 2.669 178.628 176.117 -0.264 0.000 1.054 326 I CA 1.303 62.508 61.300 -0.159 0.000 1.311 326 I CB -1.674 36.269 38.000 -0.096 0.000 1.024 326 I HN 0.224 nan 8.210 nan 0.000 0.402 327 Q N 0.590 120.181 119.800 -0.349 0.000 2.014 327 Q HA -0.283 4.057 4.340 0.000 0.000 0.207 327 Q C 2.317 177.868 176.000 -0.749 0.000 0.993 327 Q CA 2.635 58.142 55.803 -0.494 0.000 0.850 327 Q CB -0.263 28.177 28.738 -0.497 0.000 0.916 327 Q HN 0.489 nan 8.270 nan 0.000 0.417 328 K N 0.405 119.972 120.400 -1.388 0.000 2.097 328 K HA -0.246 4.074 4.320 0.000 0.000 0.214 328 K C 0.558 176.862 176.600 -0.494 0.000 1.052 328 K CA 2.066 57.586 56.287 -1.279 0.000 0.932 328 K CB -0.194 31.614 32.500 -1.154 0.000 0.716 328 K HN 0.161 nan 8.250 nan 0.000 0.455 329 D N 0.711 120.902 120.400 -0.349 0.000 2.352 329 D HA 0.024 4.664 4.640 0.000 0.000 0.236 329 D C -0.520 175.723 176.300 -0.095 0.000 1.148 329 D CA 0.103 54.003 54.000 -0.167 0.000 0.844 329 D CB 0.114 40.834 40.800 -0.134 0.000 0.933 329 D HN 0.090 nan 8.370 nan 0.000 0.507 330 L N 1.248 122.421 121.223 -0.083 0.000 2.312 330 L HA 0.111 4.451 4.340 0.000 0.000 0.287 330 L C 0.406 177.330 176.870 0.089 0.000 1.091 330 L CA -0.479 54.371 54.840 0.017 0.000 0.846 330 L CB 0.549 42.650 42.059 0.070 0.000 1.219 330 L HN -0.318 nan 8.230 nan 0.000 0.439 331 K N 4.528 124.967 120.400 0.064 0.000 1.985 331 K HA 0.005 4.325 4.320 0.000 0.000 0.234 331 K C 0.061 176.728 176.600 0.111 0.000 1.140 331 K CA 0.115 56.446 56.287 0.074 0.000 1.141 331 K CB -0.555 31.966 32.500 0.035 0.000 1.165 331 K HN 0.309 nan 8.250 nan 0.000 0.301 332 F N 0.000 119.967 119.950 0.028 0.000 2.286 332 F HA 0.000 4.527 4.527 0.000 0.000 0.279 332 F CA 0.000 58.020 58.000 0.033 0.000 1.383 332 F CB 0.000 39.026 39.000 0.044 0.000 1.145 332 F HN 0.000 nan 8.300 nan 0.000 0.574