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 3p56_1_A DATA FIRST_RESID 10 DATA SEQUENCE NTGRCRLSSP VPAVCRKEPC VLGVAEAGRG PVLGPMVYAI CYCPLPRLAD DATA SEQUENCE LEALKVAXXX TLLESERERL FAKMEXXDFV GWALDVLSPN LISTSMLGRV DATA SEQUENCE KYNLNSLSHD TATGLIQYAL DQGVNVTQVF VDTVGMPETY QARLQQSFPG DATA SEQUENCE IEVTVKAKAA ALYPVVSAAS ICAKVARDQA VKKWQXXXXX XXXXXDYGSG DATA SEQUENCE YPNDPKTKAW LKEHVEPVFG FPQFVRFSWR TAQTILEKEA EDVIWEDSXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXSHRYFL ERGLESATSL 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.525 175.510 0.025 0.000 1.280 10 N CA 0.000 53.066 53.050 0.027 0.000 0.885 10 N CB 0.000 38.505 38.487 0.030 0.000 1.341 11 T N -1.134 113.436 114.554 0.027 0.000 13.799 11 T HA -0.096 4.254 4.350 -0.000 0.000 0.419 11 T C 2.635 177.352 174.700 0.028 0.000 1.441 11 T CA 4.125 66.241 62.100 0.027 0.000 2.344 11 T CB -2.084 66.797 68.868 0.023 0.000 2.779 11 T HN 2.043 nan 8.240 nan 0.000 0.440 12 G N 2.061 110.876 108.800 0.025 0.000 2.551 12 G HA2 0.343 4.303 3.960 -0.000 0.000 0.214 12 G HA3 0.343 4.303 3.960 -0.000 0.000 0.214 12 G C 1.035 175.949 174.900 0.024 0.000 1.250 12 G CA 1.628 46.743 45.100 0.025 0.000 0.825 12 G HN 1.293 nan 8.290 nan 0.000 0.549 13 R N -1.496 119.018 120.500 0.023 0.000 2.571 13 R HA 0.613 4.953 4.340 -0.000 0.000 0.259 13 R C -1.117 175.197 176.300 0.023 0.000 1.226 13 R CA -0.460 55.654 56.100 0.023 0.000 1.157 13 R CB 0.462 30.777 30.300 0.025 0.000 1.220 13 R HN 0.258 nan 8.270 nan 0.000 0.605 14 C N 0.061 119.376 119.300 0.024 0.000 2.716 14 C HA 0.438 4.898 4.460 -0.000 0.000 0.366 14 C C -0.979 174.026 174.990 0.025 0.000 1.073 14 C CA -0.661 58.373 59.018 0.026 0.000 1.260 14 C CB 1.307 29.067 27.740 0.033 0.000 1.755 14 C HN 0.976 nan 8.230 nan 0.000 0.475 15 R N 5.101 125.607 120.500 0.011 0.000 2.265 15 R HA 0.767 5.107 4.340 -0.000 0.000 0.328 15 R C -1.531 174.777 176.300 0.013 0.000 0.969 15 R CA -0.450 55.641 56.100 -0.014 0.000 0.832 15 R CB 0.690 30.933 30.300 -0.094 0.000 1.139 15 R HN 0.782 nan 8.270 nan 0.000 0.457 16 L N 2.780 124.050 121.223 0.077 0.000 2.313 16 L HA 0.485 4.825 4.340 -0.000 0.000 0.283 16 L C -0.243 176.753 176.870 0.210 0.000 1.013 16 L CA -0.393 54.545 54.840 0.163 0.000 0.816 16 L CB 2.004 44.213 42.059 0.249 0.000 1.236 16 L HN 0.562 nan 8.230 nan 0.000 0.419 17 S N 1.024 116.755 115.700 0.052 0.000 2.569 17 S HA 0.707 5.177 4.470 -0.000 0.000 0.280 17 S C -0.647 173.664 174.600 -0.481 0.000 1.111 17 S CA -0.611 57.496 58.200 -0.155 0.000 0.887 17 S CB 1.791 64.968 63.200 -0.038 0.000 1.095 17 S HN 0.615 nan 8.310 nan 0.000 0.476 18 S N 3.382 118.523 115.700 -0.932 0.000 2.541 18 S HA 0.670 5.140 4.470 -0.000 0.000 0.283 18 S C -2.752 171.629 174.600 -0.364 0.000 1.196 18 S CA -1.159 56.498 58.200 -0.905 0.000 1.062 18 S CB 0.698 62.947 63.200 -1.584 0.000 1.009 18 S HN 0.632 nan 8.310 nan 0.000 0.502 19 P HA 0.118 nan 4.420 nan 0.000 0.268 19 P C -0.443 176.824 177.300 -0.054 0.000 1.204 19 P CA -0.393 62.652 63.100 -0.092 0.000 0.768 19 P CB 0.339 31.999 31.700 -0.068 0.000 0.842 20 V N 6.006 125.927 119.914 0.011 0.000 2.458 20 V HA 0.032 4.152 4.120 -0.000 0.000 0.287 20 V C -1.459 174.663 176.094 0.046 0.000 1.009 20 V CA -0.687 61.658 62.300 0.075 0.000 1.091 20 V CB -0.473 31.364 31.823 0.025 0.000 0.960 20 V HN 0.625 nan 8.190 nan 0.000 0.476 21 P HA 0.268 nan 4.420 nan 0.000 0.281 21 P C 0.708 178.044 177.300 0.058 0.000 1.252 21 P CA -0.275 62.853 63.100 0.046 0.000 0.778 21 P CB 1.391 33.117 31.700 0.044 0.000 0.895 22 A N 3.700 126.543 122.820 0.040 0.000 2.001 22 A HA -0.246 4.074 4.320 -0.000 0.000 0.224 22 A C 1.922 179.529 177.584 0.039 0.000 1.203 22 A CA 2.646 54.702 52.037 0.031 0.000 0.667 22 A CB -1.686 17.329 19.000 0.025 0.000 0.823 22 A HN 0.427 nan 8.150 nan 0.000 0.473 23 V N -1.442 118.507 119.914 0.059 0.000 2.427 23 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 23 V C 2.535 178.669 176.094 0.068 0.000 1.051 23 V CA 1.753 64.092 62.300 0.064 0.000 1.048 23 V CB -1.553 30.322 31.823 0.087 0.000 0.666 23 V HN 0.702 nan 8.190 nan 0.000 0.456 24 C N 0.217 119.572 119.300 0.092 0.000 2.413 24 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 24 C C 2.973 177.982 174.990 0.032 0.000 1.265 24 C CA 1.060 60.137 59.018 0.098 0.000 1.752 24 C CB -1.183 26.669 27.740 0.187 0.000 1.998 24 C HN 0.507 nan 8.230 nan 0.000 0.489 25 R N 0.752 121.259 120.500 0.011 0.000 2.148 25 R HA -0.052 4.288 4.340 -0.000 0.000 0.227 25 R C 2.374 178.666 176.300 -0.014 0.000 1.103 25 R CA 1.814 57.903 56.100 -0.019 0.000 0.983 25 R CB -0.167 30.119 30.300 -0.023 0.000 0.874 25 R HN 0.641 nan 8.270 nan 0.000 0.451 26 K N 1.195 121.596 120.400 0.001 0.000 2.214 26 K HA 0.102 4.422 4.320 -0.000 0.000 0.210 26 K C 0.806 177.408 176.600 0.003 0.000 1.036 26 K CA 0.317 56.604 56.287 -0.000 0.000 0.958 26 K CB -0.172 32.330 32.500 0.003 0.000 0.973 26 K HN 0.099 nan 8.250 nan 0.000 0.466 27 E N 1.647 121.856 120.200 0.014 0.000 2.392 27 E HA 0.104 4.454 4.350 -0.000 0.000 0.264 27 E C -2.353 174.257 176.600 0.017 0.000 1.024 27 E CA -1.940 54.470 56.400 0.017 0.000 0.903 27 E CB 1.009 30.725 29.700 0.028 0.000 0.963 27 E HN 0.280 nan 8.360 nan 0.000 0.432 28 P HA 0.013 nan 4.420 nan 0.000 0.271 28 P C -0.470 176.842 177.300 0.019 0.000 1.233 28 P CA -0.021 63.081 63.100 0.003 0.000 0.764 28 P CB 0.353 32.049 31.700 -0.006 0.000 0.825 29 C N 3.216 122.526 119.300 0.018 0.000 2.325 29 C HA 0.621 5.081 4.460 -0.000 0.000 0.370 29 C C 0.536 175.538 174.990 0.020 0.000 1.217 29 C CA -0.401 58.646 59.018 0.049 0.000 2.254 29 C CB 1.885 29.671 27.740 0.078 0.000 2.282 29 C HN 0.430 nan 8.230 nan 0.000 0.564 30 V N 2.530 122.481 119.914 0.063 0.000 2.577 30 V HA 0.616 4.736 4.120 -0.000 0.000 0.303 30 V C -0.975 175.183 176.094 0.106 0.000 1.042 30 V CA -0.341 61.976 62.300 0.027 0.000 0.872 30 V CB 1.539 33.385 31.823 0.038 0.000 0.998 30 V HN 0.782 nan 8.190 nan 0.000 0.423 31 L N 5.659 126.908 121.223 0.043 0.000 2.334 31 L HA 0.984 5.324 4.340 -0.000 0.000 0.275 31 L C 0.362 177.344 176.870 0.186 0.000 1.036 31 L CA 0.102 55.011 54.840 0.115 0.000 0.807 31 L CB 1.872 43.944 42.059 0.020 0.000 1.231 31 L HN 0.801 nan 8.230 nan 0.000 0.438 32 G N 2.822 111.759 108.800 0.228 0.000 2.643 32 G HA2 0.609 4.569 3.960 -0.000 0.000 0.305 32 G HA3 0.609 4.569 3.960 -0.000 0.000 0.305 32 G C -1.869 173.151 174.900 0.199 0.000 1.387 32 G CA -0.359 44.889 45.100 0.247 0.000 0.982 32 G HN 0.425 nan 8.290 nan 0.000 0.501 33 V N 0.482 120.512 119.914 0.194 0.000 2.531 33 V HA 0.882 5.002 4.120 -0.000 0.000 0.301 33 V C 0.118 176.321 176.094 0.182 0.000 1.034 33 V CA -0.751 61.678 62.300 0.215 0.000 0.865 33 V CB 1.069 33.051 31.823 0.265 0.000 0.995 33 V HN 1.342 nan 8.190 nan 0.000 0.424 34 A N 3.603 126.489 122.820 0.110 0.000 2.517 34 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 34 A C -0.593 176.872 177.584 -0.200 0.000 1.050 34 A CA -0.648 51.387 52.037 -0.003 0.000 0.694 34 A CB 1.708 20.715 19.000 0.011 0.000 1.277 34 A HN 0.824 nan 8.150 nan 0.000 0.400 35 E N 1.313 121.289 120.200 -0.372 0.000 2.254 35 E HA 0.808 5.158 4.350 -0.000 0.000 0.261 35 E C -0.432 176.006 176.600 -0.270 0.000 1.051 35 E CA -0.466 55.580 56.400 -0.590 0.000 0.902 35 E CB 1.943 31.117 29.700 -0.877 0.000 1.168 35 E HN 1.608 nan 8.360 nan 0.000 0.423 36 A N -0.422 122.261 122.820 -0.229 0.000 2.485 36 A HA 0.579 4.899 4.320 -0.000 0.000 0.285 36 A C 0.148 177.663 177.584 -0.115 0.000 1.045 36 A CA -0.114 51.847 52.037 -0.125 0.000 0.792 36 A CB 0.518 19.451 19.000 -0.111 0.000 1.307 36 A HN 1.376 nan 8.150 nan 0.000 0.406 37 G N 1.606 110.356 108.800 -0.084 0.000 2.309 37 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.183 37 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.183 37 G C 0.612 175.444 174.900 -0.114 0.000 1.063 37 G CA 0.391 45.404 45.100 -0.145 0.000 0.768 37 G HN 0.886 nan 8.290 nan 0.000 0.490 38 R N -0.343 120.149 120.500 -0.014 0.000 2.140 38 R HA 0.098 4.438 4.340 -0.000 0.000 0.213 38 R C 2.548 178.979 176.300 0.219 0.000 1.059 38 R CA 1.610 57.756 56.100 0.077 0.000 1.000 38 R CB -0.206 30.129 30.300 0.058 0.000 0.910 38 R HN 0.448 nan 8.270 nan 0.000 0.455 39 G N 0.705 109.622 108.800 0.196 0.000 2.595 39 G HA2 0.096 4.056 3.960 -0.000 0.000 0.213 39 G HA3 0.096 4.056 3.960 -0.000 0.000 0.213 39 G C -2.080 172.821 174.900 0.003 0.000 1.141 39 G CA -0.271 45.030 45.100 0.334 0.000 0.806 39 G HN 0.264 nan 8.290 nan 0.000 0.530 40 P HA 0.233 nan 4.420 nan 0.000 0.271 40 P C 0.903 177.492 177.300 -1.186 0.000 1.218 40 P CA -0.334 62.193 63.100 -0.955 0.000 0.780 40 P CB 1.924 32.987 31.700 -1.060 0.000 0.901 41 V N 1.641 120.898 119.914 -1.096 0.000 2.719 41 V HA -0.062 4.058 4.120 -0.000 0.000 0.252 41 V C 1.127 176.627 176.094 -0.991 0.000 1.065 41 V CA 1.288 62.851 62.300 -1.228 0.000 1.086 41 V CB -0.734 30.660 31.823 -0.715 0.000 0.700 41 V HN 0.391 nan 8.190 nan 0.000 0.467 42 L N -0.365 120.310 121.223 -0.913 0.000 2.344 42 L HA 0.756 5.096 4.340 -0.000 0.000 0.272 42 L C 0.735 176.846 176.870 -1.265 0.000 1.035 42 L CA 0.315 54.529 54.840 -1.043 0.000 0.807 42 L CB 1.145 42.616 42.059 -0.980 0.000 1.237 42 L HN 0.334 nan 8.230 nan 0.000 0.442 43 G N 1.940 109.550 108.800 -1.985 0.000 2.860 43 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.553 43 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.553 43 G C -3.031 171.307 174.900 -0.937 0.000 1.439 43 G CA -0.941 43.086 45.100 -1.789 0.000 0.879 43 G HN 0.444 nan 8.290 nan 0.000 0.545 44 P HA 0.531 nan 4.420 nan 0.000 0.281 44 P C -0.271 176.871 177.300 -0.263 0.000 1.264 44 P CA -0.785 62.106 63.100 -0.348 0.000 0.824 44 P CB 1.060 32.632 31.700 -0.212 0.000 1.092 45 M N 1.369 120.874 119.600 -0.159 0.000 2.300 45 M HA 0.399 4.879 4.480 -0.000 0.000 0.348 45 M C -1.264 175.028 176.300 -0.014 0.000 1.151 45 M CA -0.693 54.556 55.300 -0.086 0.000 1.046 45 M CB 1.007 33.596 32.600 -0.019 0.000 1.647 45 M HN 0.028 nan 8.290 nan 0.000 0.451 46 V N 4.289 124.191 119.914 -0.020 0.000 2.919 46 V HA 0.522 4.642 4.120 -0.000 0.000 0.316 46 V C -1.505 174.619 176.094 0.051 0.000 1.077 46 V CA -0.733 61.580 62.300 0.023 0.000 0.977 46 V CB 1.971 33.773 31.823 -0.035 0.000 1.039 46 V HN 0.793 nan 8.190 nan 0.000 0.441 47 Y N 0.994 121.304 120.300 0.017 0.000 2.354 47 Y HA 0.717 5.267 4.550 -0.000 0.000 0.330 47 Y C 0.035 175.977 175.900 0.069 0.000 1.011 47 Y CA -0.325 57.804 58.100 0.050 0.000 1.099 47 Y CB 2.043 40.542 38.460 0.066 0.000 1.179 47 Y HN 0.851 nan 8.280 nan 0.000 0.442 48 A N 4.700 127.614 122.820 0.157 0.000 2.365 48 A HA 0.868 5.188 4.320 -0.000 0.000 0.318 48 A C -1.265 176.443 177.584 0.207 0.000 1.091 48 A CA -0.693 51.447 52.037 0.171 0.000 0.763 48 A CB 0.761 19.814 19.000 0.090 0.000 1.248 48 A HN 0.720 nan 8.150 nan 0.000 0.442 49 I N -0.847 119.877 120.570 0.257 0.000 2.530 49 I HA 0.783 4.953 4.170 -0.000 0.000 0.297 49 I C -0.531 175.766 176.117 0.300 0.000 1.011 49 I CA -0.616 60.849 61.300 0.274 0.000 1.107 49 I CB 1.586 39.758 38.000 0.287 0.000 1.285 49 I HN 0.533 nan 8.210 nan 0.000 0.436 50 C N 6.328 125.780 119.300 0.253 0.000 2.455 50 C HA 0.851 5.311 4.460 -0.000 0.000 0.320 50 C C -1.087 174.039 174.990 0.226 0.000 1.226 50 C CA -0.477 58.644 59.018 0.171 0.000 1.569 50 C CB 0.973 28.780 27.740 0.110 0.000 2.200 50 C HN 0.840 nan 8.230 nan 0.000 0.491 51 Y N 3.558 123.925 120.300 0.111 0.000 2.421 51 Y HA 0.744 5.294 4.550 -0.000 0.000 0.339 51 Y C -0.294 175.652 175.900 0.077 0.000 0.996 51 Y CA -1.135 57.015 58.100 0.083 0.000 1.046 51 Y CB 0.273 38.767 38.460 0.056 0.000 1.226 51 Y HN 0.888 nan 8.280 nan 0.000 0.445 52 C N 2.133 121.560 119.300 0.211 0.000 2.888 52 C HA 0.854 5.314 4.460 -0.000 0.000 0.308 52 C C -3.064 172.041 174.990 0.193 0.000 1.213 52 C CA -2.631 56.504 59.018 0.195 0.000 1.461 52 C CB 2.285 30.147 27.740 0.203 0.000 1.934 52 C HN 0.706 nan 8.230 nan 0.000 0.474 53 P HA 0.232 nan 4.420 nan 0.000 0.271 53 P C 0.987 178.349 177.300 0.104 0.000 1.216 53 P CA -0.105 63.068 63.100 0.122 0.000 0.776 53 P CB 0.495 32.256 31.700 0.102 0.000 0.881 54 L N 4.377 125.644 121.223 0.074 0.000 2.064 54 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 54 L C -0.314 176.591 176.870 0.058 0.000 1.077 54 L CA 2.188 57.068 54.840 0.065 0.000 0.766 54 L CB -1.873 40.210 42.059 0.040 0.000 0.890 54 L HN 0.524 nan 8.230 nan 0.000 0.435 55 P HA -0.136 nan 4.420 nan 0.000 0.221 55 P C 0.777 178.079 177.300 0.003 0.000 1.150 55 P CA 1.085 64.194 63.100 0.015 0.000 0.800 55 P CB -0.044 31.654 31.700 -0.004 0.000 0.787 56 R N -0.113 120.395 120.500 0.013 0.000 2.541 56 R HA 0.228 4.568 4.340 -0.000 0.000 0.245 56 R C 1.732 178.091 176.300 0.097 0.000 1.154 56 R CA -0.188 55.905 56.100 -0.012 0.000 1.179 56 R CB -1.250 29.017 30.300 -0.055 0.000 1.189 56 R HN 0.346 nan 8.270 nan 0.000 0.526 57 L N -0.211 121.068 121.223 0.093 0.000 2.395 57 L HA 0.015 4.355 4.340 -0.000 0.000 0.218 57 L C 2.153 179.079 176.870 0.093 0.000 1.130 57 L CA 0.620 55.531 54.840 0.119 0.000 0.826 57 L CB -0.170 41.964 42.059 0.126 0.000 0.941 57 L HN 0.157 nan 8.230 nan 0.000 0.451 58 A N 0.089 122.942 122.820 0.055 0.000 1.930 58 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 58 A C 2.106 179.716 177.584 0.045 0.000 1.175 58 A CA 1.867 53.925 52.037 0.035 0.000 0.627 58 A CB -1.007 17.996 19.000 0.006 0.000 0.815 58 A HN 0.480 nan 8.150 nan 0.000 0.443 59 D N -0.324 120.111 120.400 0.059 0.000 2.117 59 D HA 0.040 4.680 4.640 -0.000 0.000 0.198 59 D C 1.903 178.296 176.300 0.155 0.000 0.982 59 D CA 1.332 55.399 54.000 0.111 0.000 0.828 59 D CB -0.465 40.424 40.800 0.147 0.000 0.967 59 D HN 0.384 nan 8.370 nan 0.000 0.464 60 L N -0.197 121.128 121.223 0.170 0.000 2.478 60 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 60 L C 3.221 180.136 176.870 0.074 0.000 1.140 60 L CA 1.106 56.020 54.840 0.123 0.000 0.842 60 L CB -0.188 41.948 42.059 0.129 0.000 0.953 60 L HN 0.465 nan 8.230 nan 0.000 0.452 61 E N 0.256 120.495 120.200 0.065 0.000 2.338 61 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 61 E C 2.101 178.715 176.600 0.023 0.000 1.007 61 E CA 1.170 57.592 56.400 0.036 0.000 0.849 61 E CB -0.407 29.312 29.700 0.032 0.000 0.774 61 E HN 0.610 nan 8.360 nan 0.000 0.506 62 A N -0.565 122.275 122.820 0.032 0.000 1.984 62 A HA 0.505 4.825 4.320 -0.000 0.000 0.214 62 A C 1.995 179.591 177.584 0.020 0.000 1.173 62 A CA 1.137 53.189 52.037 0.024 0.000 0.673 62 A CB 0.034 19.053 19.000 0.031 0.000 0.830 62 A HN 1.248 nan 8.150 nan 0.000 0.453 63 L N 0.748 121.986 121.223 0.026 0.000 3.048 63 L HA 0.707 5.047 4.340 -0.000 0.000 0.234 63 L C 0.010 176.887 176.870 0.011 0.000 1.318 63 L CA -0.044 54.806 54.840 0.017 0.000 1.109 63 L CB -1.156 40.914 42.059 0.019 0.000 1.480 63 L HN 0.433 nan 8.230 nan 0.000 0.495 64 K N 0.175 120.576 120.400 0.002 0.000 2.427 64 K HA 0.762 5.082 4.320 -0.000 0.000 0.252 64 K C -1.437 175.151 176.600 -0.019 0.000 0.931 64 K CA -0.443 55.838 56.287 -0.009 0.000 0.793 64 K CB 2.216 34.707 32.500 -0.015 0.000 1.211 64 K HN 0.100 nan 8.250 nan 0.000 0.426 65 V N 3.627 123.527 119.914 -0.023 0.000 2.394 65 V HA 0.773 4.893 4.120 -0.000 0.000 0.282 65 V C 0.250 176.322 176.094 -0.036 0.000 1.031 65 V CA -0.044 62.240 62.300 -0.026 0.000 0.881 65 V CB 0.063 31.873 31.823 -0.022 0.000 0.982 65 V HN 1.199 nan 8.190 nan 0.000 0.451 71 L N 3.084 124.293 121.223 -0.024 0.000 2.456 71 L HA 0.783 5.123 4.340 -0.000 0.000 0.272 71 L C 0.617 177.473 176.870 -0.023 0.000 1.189 71 L CA -0.254 54.573 54.840 -0.021 0.000 0.846 71 L CB -0.968 41.080 42.059 -0.019 0.000 1.111 71 L HN 0.394 nan 8.230 nan 0.000 0.475 72 L N 2.183 123.394 121.223 -0.021 0.000 2.464 72 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 72 L C 2.135 178.991 176.870 -0.023 0.000 1.199 72 L CA 0.627 55.454 54.840 -0.022 0.000 0.818 72 L CB 0.430 42.478 42.059 -0.019 0.000 1.102 72 L HN 0.997 nan 8.230 nan 0.000 0.473 73 E N 1.344 121.528 120.200 -0.027 0.000 2.130 73 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 73 E C 2.136 178.720 176.600 -0.026 0.000 0.998 73 E CA 1.990 58.371 56.400 -0.031 0.000 0.806 73 E CB -1.029 28.652 29.700 -0.032 0.000 0.738 73 E HN 0.966 nan 8.360 nan 0.000 0.459 74 S N 0.304 115.993 115.700 -0.019 0.000 2.387 74 S HA 0.141 4.611 4.470 -0.000 0.000 0.226 74 S C 2.366 176.963 174.600 -0.005 0.000 1.026 74 S CA 2.088 60.282 58.200 -0.011 0.000 0.972 74 S CB -0.386 62.808 63.200 -0.009 0.000 0.814 74 S HN 0.822 nan 8.310 nan 0.000 0.477 75 E N 1.260 121.456 120.200 -0.007 0.000 2.107 75 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 75 E C 2.091 178.692 176.600 0.002 0.000 0.982 75 E CA 1.000 57.399 56.400 -0.002 0.000 0.809 75 E CB -0.528 29.169 29.700 -0.007 0.000 0.756 75 E HN 0.725 nan 8.360 nan 0.000 0.459 76 R N -0.634 119.862 120.500 -0.007 0.000 2.115 76 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 76 R C 2.454 178.763 176.300 0.015 0.000 1.111 76 R CA 1.427 57.522 56.100 -0.007 0.000 0.976 76 R CB 0.005 30.284 30.300 -0.036 0.000 0.870 76 R HN 0.445 nan 8.270 nan 0.000 0.445 77 E N 0.693 120.898 120.200 0.009 0.000 2.107 77 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 77 E C 1.814 178.468 176.600 0.091 0.000 0.982 77 E CA 1.268 57.693 56.400 0.041 0.000 0.809 77 E CB 0.072 29.777 29.700 0.009 0.000 0.756 77 E HN 0.081 nan 8.360 nan 0.000 0.459 78 R N -0.536 119.994 120.500 0.049 0.000 2.075 78 R HA 0.007 4.347 4.340 -0.000 0.000 0.232 78 R C 2.409 178.731 176.300 0.036 0.000 1.126 78 R CA 1.294 57.416 56.100 0.037 0.000 0.963 78 R CB -0.262 30.049 30.300 0.019 0.000 0.858 78 R HN 0.234 nan 8.270 nan 0.000 0.435 79 L N -0.620 120.628 121.223 0.041 0.000 2.093 79 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 79 L C 2.111 179.006 176.870 0.041 0.000 1.085 79 L CA 0.981 55.840 54.840 0.032 0.000 0.755 79 L CB -0.313 41.762 42.059 0.027 0.000 0.904 79 L HN 0.190 nan 8.230 nan 0.000 0.435 80 F N 0.443 120.343 119.950 -0.083 0.000 2.234 80 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 80 F C 2.318 178.057 175.800 -0.101 0.000 1.087 80 F CA 0.978 58.903 58.000 -0.125 0.000 1.340 80 F CB -0.167 38.739 39.000 -0.158 0.000 1.031 80 F HN -0.009 nan 8.300 nan 0.000 0.500 81 A N 0.569 123.339 122.820 -0.084 0.000 1.930 81 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 81 A C 2.319 179.815 177.584 -0.146 0.000 1.175 81 A CA 2.155 54.113 52.037 -0.132 0.000 0.627 81 A CB -1.252 17.741 19.000 -0.013 0.000 0.815 81 A HN 0.393 nan 8.150 nan 0.000 0.443 82 K N -0.420 119.920 120.400 -0.099 0.000 2.097 82 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 82 K C 1.954 178.482 176.600 -0.119 0.000 1.050 82 K CA 1.713 57.955 56.287 -0.075 0.000 0.938 82 K CB -0.839 31.642 32.500 -0.032 0.000 0.718 82 K HN 0.603 nan 8.250 nan 0.000 0.442 83 M N 0.305 119.800 119.600 -0.175 0.000 2.229 83 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 83 M C 1.512 177.681 176.300 -0.218 0.000 1.063 83 M CA 0.912 56.085 55.300 -0.210 0.000 1.114 83 M CB 0.011 32.490 32.600 -0.201 0.000 1.387 83 M HN 0.526 nan 8.290 nan 0.000 0.420 88 F N -1.127 118.816 119.950 -0.012 0.000 2.767 88 F HA 0.604 5.130 4.527 -0.000 0.000 0.329 88 F C 0.176 175.961 175.800 -0.025 0.000 0.912 88 F CA -0.223 57.776 58.000 -0.003 0.000 1.115 88 F CB 0.923 39.928 39.000 0.008 0.000 0.936 88 F HN 0.050 nan 8.300 nan 0.000 0.624 89 V N 2.583 122.132 119.914 -0.608 0.000 2.432 89 V HA 0.710 4.830 4.120 -0.000 0.000 0.275 89 V C 0.418 176.269 176.094 -0.405 0.000 1.043 89 V CA -0.189 61.819 62.300 -0.487 0.000 0.925 89 V CB 0.635 32.115 31.823 -0.571 0.000 0.985 89 V HN 0.448 nan 8.190 nan 0.000 0.466 90 G N 5.335 113.750 108.800 -0.640 0.000 2.482 90 G HA2 0.759 4.719 3.960 -0.000 0.000 0.317 90 G HA3 0.759 4.719 3.960 -0.000 0.000 0.317 90 G C -1.127 173.228 174.900 -0.908 0.000 1.241 90 G CA -0.611 43.916 45.100 -0.954 0.000 0.967 90 G HN 0.786 nan 8.290 nan 0.000 0.482 91 W N -0.263 120.815 121.300 -0.369 0.000 3.029 91 W HA 0.808 5.468 4.660 -0.000 0.000 0.339 91 W C -0.974 175.644 176.519 0.165 0.000 1.198 91 W CA -1.635 55.672 57.345 -0.063 0.000 1.148 91 W CB 1.739 31.181 29.460 -0.030 0.000 1.451 91 W HN 1.087 nan 8.180 nan 0.000 0.564 92 A N 2.392 125.558 122.820 0.578 0.000 2.465 92 A HA 0.685 5.005 4.320 -0.000 0.000 0.292 92 A C -1.725 176.068 177.584 0.348 0.000 1.041 92 A CA -0.725 51.547 52.037 0.391 0.000 0.718 92 A CB 1.202 20.357 19.000 0.257 0.000 1.266 92 A HN 0.625 nan 8.150 nan 0.000 0.403 93 L N 0.669 122.071 121.223 0.298 0.000 2.331 93 L HA 0.753 5.093 4.340 -0.000 0.000 0.268 93 L C -0.352 176.585 176.870 0.111 0.000 1.015 93 L CA -0.567 54.391 54.840 0.197 0.000 0.807 93 L CB 1.890 44.055 42.059 0.177 0.000 1.293 93 L HN 0.778 nan 8.230 nan 0.000 0.451 94 D N 0.318 120.786 120.400 0.113 0.000 2.584 94 D HA 0.171 4.811 4.640 -0.000 0.000 0.238 94 D C -1.409 174.948 176.300 0.094 0.000 1.302 94 D CA -0.092 53.960 54.000 0.087 0.000 0.884 94 D CB 1.483 42.335 40.800 0.087 0.000 1.456 94 D HN 0.142 nan 8.370 nan 0.000 0.528 95 V N 4.226 124.174 119.914 0.057 0.000 2.389 95 V HA 0.416 4.536 4.120 -0.000 0.000 0.264 95 V C -0.771 175.337 176.094 0.023 0.000 1.049 95 V CA -0.139 62.181 62.300 0.033 0.000 0.932 95 V CB 0.173 32.001 31.823 0.008 0.000 1.011 95 V HN 0.320 nan 8.190 nan 0.000 0.475 96 L N 7.583 128.819 121.223 0.022 0.000 2.260 96 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 96 L C 0.898 177.751 176.870 -0.028 0.000 1.057 96 L CA 0.397 55.244 54.840 0.012 0.000 0.811 96 L CB 1.232 43.310 42.059 0.031 0.000 1.184 96 L HN 0.814 nan 8.230 nan 0.000 0.429 97 S N 3.354 119.040 115.700 -0.024 0.000 2.576 97 S HA 0.193 4.663 4.470 -0.000 0.000 0.272 97 S C -1.744 172.803 174.600 -0.087 0.000 1.352 97 S CA -0.871 57.298 58.200 -0.051 0.000 1.021 97 S CB 0.358 63.554 63.200 -0.008 0.000 0.887 97 S HN 0.513 nan 8.310 nan 0.000 0.542 98 P HA 0.009 nan 4.420 nan 0.000 0.229 98 P C 0.971 178.242 177.300 -0.049 0.000 1.160 98 P CA 0.878 63.859 63.100 -0.197 0.000 0.777 98 P CB -0.117 31.345 31.700 -0.397 0.000 0.814 99 N N -0.155 118.550 118.700 0.009 0.000 2.207 99 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 99 N C 1.597 177.138 175.510 0.052 0.000 1.020 99 N CA 0.559 53.651 53.050 0.071 0.000 0.858 99 N CB -0.929 37.605 38.487 0.079 0.000 0.991 99 N HN -0.096 nan 8.380 nan 0.000 0.427 100 L N 0.502 121.744 121.223 0.033 0.000 2.046 100 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 100 L C 1.854 178.756 176.870 0.053 0.000 1.077 100 L CA 1.464 56.326 54.840 0.037 0.000 0.747 100 L CB -0.450 41.628 42.059 0.030 0.000 0.896 100 L HN 0.287 nan 8.230 nan 0.000 0.432 101 I N -1.224 119.374 120.570 0.047 0.000 2.252 101 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 101 I C 2.379 178.558 176.117 0.103 0.000 1.102 101 I CA 1.288 62.633 61.300 0.075 0.000 1.385 101 I CB -0.511 37.525 38.000 0.060 0.000 1.064 101 I HN 0.186 nan 8.210 nan 0.000 0.414 102 S N 0.361 116.124 115.700 0.104 0.000 2.356 102 S HA -0.195 4.275 4.470 -0.000 0.000 0.223 102 S C 2.188 176.821 174.600 0.055 0.000 1.032 102 S CA 2.104 60.382 58.200 0.130 0.000 1.005 102 S CB -0.659 62.663 63.200 0.204 0.000 0.867 102 S HN 0.655 nan 8.310 nan 0.000 0.449 103 T N 0.179 114.754 114.554 0.034 0.000 2.867 103 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 103 T C 1.910 176.623 174.700 0.022 0.000 1.057 103 T CA 1.429 63.530 62.100 0.001 0.000 1.136 103 T CB -0.492 68.377 68.868 0.002 0.000 0.874 103 T HN 0.231 nan 8.240 nan 0.000 0.466 104 S N 1.580 117.323 115.700 0.073 0.000 2.368 104 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 104 S C 2.059 176.755 174.600 0.161 0.000 1.030 104 S CA 1.575 59.867 58.200 0.155 0.000 0.999 104 S CB -0.382 62.970 63.200 0.254 0.000 0.844 104 S HN 0.507 nan 8.310 nan 0.000 0.459 105 M N 0.282 119.935 119.600 0.088 0.000 2.357 105 M HA 0.189 4.669 4.480 -0.000 0.000 0.266 105 M C 1.497 177.795 176.300 -0.003 0.000 1.095 105 M CA 0.911 56.233 55.300 0.037 0.000 1.156 105 M CB -0.262 32.340 32.600 0.002 0.000 1.365 105 M HN 0.142 nan 8.290 nan 0.000 0.447 106 L N 0.181 121.387 121.223 -0.027 0.000 2.599 106 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 106 L C 1.290 178.070 176.870 -0.149 0.000 1.141 106 L CA -0.551 54.226 54.840 -0.104 0.000 0.877 106 L CB -0.798 41.174 42.059 -0.145 0.000 1.009 106 L HN 0.194 nan 8.230 nan 0.000 0.447 107 G N -0.634 108.114 108.800 -0.088 0.000 2.554 107 G HA2 0.005 3.965 3.960 -0.000 0.000 0.238 107 G HA3 0.005 3.965 3.960 -0.000 0.000 0.238 107 G C 0.832 175.687 174.900 -0.075 0.000 1.259 107 G CA -0.354 44.695 45.100 -0.085 0.000 0.843 107 G HN 0.169 nan 8.290 nan 0.000 0.582 108 R N -0.385 120.074 120.500 -0.068 0.000 2.204 108 R HA -0.133 4.207 4.340 -0.000 0.000 0.253 108 R C 0.337 176.620 176.300 -0.028 0.000 1.172 108 R CA 1.039 57.112 56.100 -0.045 0.000 0.994 108 R CB -0.160 30.126 30.300 -0.022 0.000 0.874 108 R HN 0.248 nan 8.270 nan 0.000 0.462 109 V N 2.547 122.448 119.914 -0.021 0.000 2.376 109 V HA 0.137 4.257 4.120 -0.000 0.000 0.287 109 V C -0.915 175.191 176.094 0.020 0.000 1.015 109 V CA -1.011 61.286 62.300 -0.005 0.000 0.834 109 V CB 1.602 33.419 31.823 -0.009 0.000 1.001 109 V HN 0.178 nan 8.190 nan 0.000 0.428 110 K N 4.554 124.967 120.400 0.021 0.000 2.395 110 K HA 0.109 4.429 4.320 -0.000 0.000 0.283 110 K C -0.621 176.036 176.600 0.095 0.000 1.068 110 K CA 0.301 56.607 56.287 0.032 0.000 1.039 110 K CB -0.295 32.203 32.500 -0.004 0.000 0.924 110 K HN 0.656 nan 8.250 nan 0.000 0.468 111 Y N 3.788 124.059 120.300 -0.048 0.000 2.915 111 Y HA 0.184 4.734 4.550 -0.000 0.000 0.350 111 Y C -0.722 175.143 175.900 -0.057 0.000 1.061 111 Y CA -1.924 56.148 58.100 -0.046 0.000 1.179 111 Y CB -0.262 38.175 38.460 -0.038 0.000 1.180 111 Y HN 0.741 nan 8.280 nan 0.000 0.605 112 N N 2.142 120.706 118.700 -0.227 0.000 2.292 112 N HA -0.140 4.599 4.740 -0.000 0.000 0.242 112 N C 1.014 176.282 175.510 -0.404 0.000 1.243 112 N CA 0.150 53.037 53.050 -0.271 0.000 0.851 112 N CB 0.806 39.175 38.487 -0.196 0.000 1.093 112 N HN 0.654 nan 8.380 nan 0.000 0.450 113 L N 1.514 122.542 121.223 -0.325 0.000 2.089 113 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 113 L C 1.915 178.580 176.870 -0.342 0.000 1.079 113 L CA 1.918 56.579 54.840 -0.299 0.000 0.758 113 L CB -0.938 40.962 42.059 -0.265 0.000 0.891 113 L HN 0.868 nan 8.230 nan 0.000 0.433 114 N N -1.538 116.964 118.700 -0.331 0.000 2.084 114 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 114 N C 1.726 176.977 175.510 -0.431 0.000 1.030 114 N CA 1.649 54.478 53.050 -0.369 0.000 0.849 114 N CB -0.070 38.303 38.487 -0.190 0.000 1.012 114 N HN 0.335 nan 8.380 nan 0.000 0.423 115 S N -0.294 115.195 115.700 -0.352 0.000 2.489 115 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 115 S C 1.604 175.925 174.600 -0.465 0.000 0.995 115 S CA 0.211 58.230 58.200 -0.301 0.000 0.934 115 S CB -0.116 62.947 63.200 -0.229 0.000 0.771 115 S HN 0.364 nan 8.310 nan 0.000 0.522 116 L N 1.291 122.104 121.223 -0.683 0.000 2.095 116 L HA 0.105 4.445 4.340 -0.000 0.000 0.204 116 L C 2.116 178.847 176.870 -0.233 0.000 1.080 116 L CA 1.523 56.076 54.840 -0.478 0.000 0.759 116 L CB -0.680 41.132 42.059 -0.412 0.000 0.914 116 L HN 0.072 nan 8.230 nan 0.000 0.439 117 S N -0.848 114.663 115.700 -0.315 0.000 2.368 117 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 117 S C 1.830 176.182 174.600 -0.413 0.000 1.029 117 S CA 1.169 59.196 58.200 -0.288 0.000 0.988 117 S CB -0.572 62.487 63.200 -0.234 0.000 0.838 117 S HN 0.591 nan 8.310 nan 0.000 0.462 118 H N 1.009 119.984 119.070 -0.159 0.000 2.524 118 H HA 0.119 4.675 4.556 -0.000 0.000 0.282 118 H C 1.124 176.450 175.328 -0.003 0.000 1.016 118 H CA 0.779 56.785 56.048 -0.070 0.000 1.270 118 H CB -0.308 29.391 29.762 -0.105 0.000 1.394 118 H HN 0.322 nan 8.280 nan 0.000 0.568 119 D N -0.480 119.955 120.400 0.058 0.000 2.333 119 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 119 D C 1.663 177.969 176.300 0.009 0.000 0.984 119 D CA 0.601 54.652 54.000 0.084 0.000 0.873 119 D CB 0.067 40.962 40.800 0.157 0.000 0.935 119 D HN 0.276 nan 8.370 nan 0.000 0.521 120 T N -0.016 114.454 114.554 -0.140 0.000 2.942 120 T HA 0.048 4.398 4.350 -0.000 0.000 0.265 120 T C 1.993 176.534 174.700 -0.265 0.000 1.062 120 T CA 0.945 62.902 62.100 -0.238 0.000 1.139 120 T CB 0.077 68.701 68.868 -0.406 0.000 0.883 120 T HN 0.129 nan 8.240 nan 0.000 0.468 121 A N 1.684 124.320 122.820 -0.306 0.000 1.855 121 A HA 0.090 4.410 4.320 -0.000 0.000 0.215 121 A C 2.683 180.350 177.584 0.138 0.000 1.191 121 A CA 2.175 54.197 52.037 -0.025 0.000 0.613 121 A CB -1.574 17.553 19.000 0.211 0.000 0.829 121 A HN 0.528 nan 8.150 nan 0.000 0.442 122 T N -1.099 113.578 114.554 0.205 0.000 2.881 122 T HA 0.167 4.517 4.350 -0.000 0.000 0.270 122 T C 1.904 176.800 174.700 0.327 0.000 1.068 122 T CA 1.986 64.303 62.100 0.362 0.000 1.131 122 T CB -0.646 68.405 68.868 0.305 0.000 0.871 122 T HN 0.504 nan 8.240 nan 0.000 0.479 123 G N 0.870 109.777 108.800 0.178 0.000 2.404 123 G HA2 0.054 4.014 3.960 -0.000 0.000 0.215 123 G HA3 0.054 4.014 3.960 -0.000 0.000 0.215 123 G C 1.652 176.657 174.900 0.175 0.000 1.174 123 G CA 0.710 45.900 45.100 0.150 0.000 0.780 123 G HN 0.524 nan 8.290 nan 0.000 0.537 124 L N 0.191 121.503 121.223 0.148 0.000 2.093 124 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 124 L C 2.776 179.760 176.870 0.189 0.000 1.085 124 L CA 0.576 55.522 54.840 0.176 0.000 0.755 124 L CB -0.289 41.867 42.059 0.162 0.000 0.904 124 L HN 0.188 nan 8.230 nan 0.000 0.435 125 I N -0.864 119.765 120.570 0.099 0.000 2.252 125 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 125 I C 2.659 178.759 176.117 -0.029 0.000 1.102 125 I CA 0.951 62.194 61.300 -0.094 0.000 1.385 125 I CB -0.184 37.555 38.000 -0.435 0.000 1.064 125 I HN 0.256 nan 8.210 nan 0.000 0.414 126 Q N 0.388 120.311 119.800 0.206 0.000 2.084 126 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 126 Q C 2.104 178.186 176.000 0.137 0.000 0.978 126 Q CA 1.838 57.794 55.803 0.256 0.000 0.844 126 Q CB -0.587 28.321 28.738 0.284 0.000 0.898 126 Q HN 0.574 nan 8.270 nan 0.000 0.426 127 Y N -0.007 120.317 120.300 0.040 0.000 2.081 127 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 127 Y C 1.975 177.845 175.900 -0.049 0.000 1.163 127 Y CA 2.217 60.322 58.100 0.008 0.000 1.135 127 Y CB -0.767 37.709 38.460 0.027 0.000 0.970 127 Y HN 0.152 nan 8.280 nan 0.000 0.498 128 A N 0.288 123.018 122.820 -0.149 0.000 1.940 128 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 128 A C 2.251 179.641 177.584 -0.323 0.000 1.176 128 A CA 1.962 53.787 52.037 -0.353 0.000 0.631 128 A CB -1.163 17.668 19.000 -0.282 0.000 0.814 128 A HN 0.587 nan 8.150 nan 0.000 0.446 129 L N -0.676 120.436 121.223 -0.186 0.000 2.217 129 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 129 L C 1.566 178.361 176.870 -0.125 0.000 1.107 129 L CA 0.983 55.748 54.840 -0.126 0.000 0.783 129 L CB -0.299 41.742 42.059 -0.031 0.000 0.919 129 L HN 0.285 nan 8.230 nan 0.000 0.442 130 D N -0.780 119.530 120.400 -0.150 0.000 2.289 130 D HA -0.101 4.539 4.640 -0.000 0.000 0.207 130 D C 2.161 178.332 176.300 -0.215 0.000 0.966 130 D CA 0.617 54.533 54.000 -0.140 0.000 0.868 130 D CB 0.130 40.879 40.800 -0.086 0.000 0.943 130 D HN 0.286 nan 8.370 nan 0.000 0.514 131 Q N -0.290 119.295 119.800 -0.357 0.000 2.269 131 Q HA 0.088 4.428 4.340 -0.000 0.000 0.201 131 Q C 1.371 177.238 176.000 -0.223 0.000 0.946 131 Q CA 0.955 56.545 55.803 -0.355 0.000 0.877 131 Q CB 0.606 29.015 28.738 -0.547 0.000 0.963 131 Q HN 0.373 nan 8.270 nan 0.000 0.472 132 G N 0.010 108.688 108.800 -0.203 0.000 2.143 132 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.175 132 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.175 132 G C -0.056 174.760 174.900 -0.139 0.000 1.004 132 G CA 0.039 45.056 45.100 -0.139 0.000 0.671 132 G HN 0.140 nan 8.290 nan 0.000 0.512 133 V N 1.403 121.193 119.914 -0.205 0.000 2.470 133 V HA 0.259 4.379 4.120 -0.000 0.000 0.276 133 V C 1.045 177.057 176.094 -0.138 0.000 1.040 133 V CA -0.293 61.888 62.300 -0.199 0.000 1.008 133 V CB 1.375 32.958 31.823 -0.399 0.000 0.990 133 V HN 0.370 nan 8.190 nan 0.000 0.477 134 N N 5.187 123.840 118.700 -0.078 0.000 2.892 134 N HA 0.027 4.767 4.740 -0.000 0.000 0.300 134 N C -0.402 175.074 175.510 -0.058 0.000 1.211 134 N CA 0.065 53.081 53.050 -0.057 0.000 1.158 134 N CB -0.086 38.382 38.487 -0.031 0.000 1.455 134 N HN 0.477 nan 8.380 nan 0.000 0.524 135 V N 1.810 121.673 119.914 -0.086 0.000 2.508 135 V HA 0.132 4.252 4.120 -0.000 0.000 0.281 135 V C 1.595 177.637 176.094 -0.087 0.000 1.041 135 V CA 0.101 62.345 62.300 -0.093 0.000 1.016 135 V CB 0.964 32.706 31.823 -0.135 0.000 0.984 135 V HN 0.661 nan 8.190 nan 0.000 0.478 136 T N 0.815 115.317 114.554 -0.088 0.000 2.955 136 T HA 0.249 4.599 4.350 -0.000 0.000 0.251 136 T C 0.332 174.955 174.700 -0.129 0.000 1.002 136 T CA -0.023 62.024 62.100 -0.089 0.000 0.970 136 T CB 0.358 69.186 68.868 -0.067 0.000 1.091 136 T HN 0.544 nan 8.240 nan 0.000 0.495 137 Q N 0.583 120.276 119.800 -0.179 0.000 2.320 137 Q HA 0.611 4.951 4.340 -0.000 0.000 0.272 137 Q C -2.332 173.457 176.000 -0.351 0.000 1.023 137 Q CA -0.673 54.962 55.803 -0.279 0.000 0.855 137 Q CB 2.515 31.047 28.738 -0.343 0.000 1.367 137 Q HN 0.153 nan 8.270 nan 0.000 0.406 138 V N 4.004 123.693 119.914 -0.376 0.000 2.540 138 V HA 0.594 4.714 4.120 -0.000 0.000 0.302 138 V C -0.966 174.925 176.094 -0.340 0.000 1.035 138 V CA -0.574 61.538 62.300 -0.314 0.000 0.873 138 V CB 1.259 32.934 31.823 -0.247 0.000 0.992 138 V HN 0.703 nan 8.190 nan 0.000 0.428 139 F N 3.367 123.262 119.950 -0.092 0.000 2.421 139 F HA 0.765 5.292 4.527 -0.000 0.000 0.337 139 F C 0.114 175.896 175.800 -0.030 0.000 1.105 139 F CA -0.725 57.228 58.000 -0.078 0.000 1.049 139 F CB 1.981 40.940 39.000 -0.067 0.000 1.139 139 F HN 0.202 nan 8.300 nan 0.000 0.479 140 V N 1.349 121.368 119.914 0.176 0.000 2.760 140 V HA 0.348 4.468 4.120 -0.000 0.000 0.309 140 V C -1.281 174.906 176.094 0.153 0.000 1.077 140 V CA -0.942 61.431 62.300 0.122 0.000 0.910 140 V CB 2.059 33.860 31.823 -0.037 0.000 1.008 140 V HN 0.599 nan 8.190 nan 0.000 0.424 141 D N 1.820 122.333 120.400 0.188 0.000 2.280 141 D HA 0.607 5.247 4.640 -0.000 0.000 0.236 141 D C -0.245 176.196 176.300 0.236 0.000 1.082 141 D CA 0.247 54.348 54.000 0.168 0.000 0.834 141 D CB 1.822 42.687 40.800 0.108 0.000 1.100 141 D HN 0.741 nan 8.370 nan 0.000 0.486 142 T N 1.558 116.245 114.554 0.222 0.000 2.910 142 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 142 T C -1.073 173.709 174.700 0.138 0.000 1.050 142 T CA -0.719 61.525 62.100 0.240 0.000 1.011 142 T CB 1.075 70.139 68.868 0.327 0.000 1.195 142 T HN 0.201 nan 8.240 nan 0.000 0.540 143 V N 0.760 120.742 119.914 0.113 0.000 2.289 143 V HA 0.847 4.967 4.120 -0.000 0.000 0.272 143 V C 0.504 176.633 176.094 0.059 0.000 1.026 143 V CA 0.185 62.526 62.300 0.069 0.000 0.807 143 V CB -0.271 31.580 31.823 0.048 0.000 1.044 143 V HN 1.514 nan 8.190 nan 0.000 0.443 144 G N 3.590 112.424 108.800 0.057 0.000 2.582 144 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.222 144 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.222 144 G C -0.192 174.747 174.900 0.064 0.000 1.311 144 G CA -0.509 44.620 45.100 0.048 0.000 0.915 144 G HN 1.009 nan 8.290 nan 0.000 0.528 145 M N 1.883 121.515 119.600 0.053 0.000 2.554 145 M HA -0.040 4.440 4.480 -0.000 0.000 0.472 145 M C -0.896 175.458 176.300 0.089 0.000 1.632 145 M CA 0.702 56.038 55.300 0.059 0.000 0.957 145 M CB 0.208 32.833 32.600 0.043 0.000 2.034 145 M HN 0.411 nan 8.290 nan 0.000 0.511 146 P HA 0.058 nan 4.420 nan 0.000 0.245 146 P C 0.409 177.768 177.300 0.097 0.000 1.203 146 P CA 0.537 63.718 63.100 0.135 0.000 0.792 146 P CB 0.259 32.024 31.700 0.109 0.000 0.997 147 E N 0.071 120.312 120.200 0.068 0.000 2.097 147 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 147 E C 1.701 178.332 176.600 0.052 0.000 1.000 147 E CA 2.180 58.609 56.400 0.048 0.000 0.804 147 E CB -1.177 28.546 29.700 0.038 0.000 0.740 147 E HN 0.267 nan 8.360 nan 0.000 0.454 148 T N -0.340 114.254 114.554 0.067 0.000 2.942 148 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 148 T C 1.444 176.210 174.700 0.111 0.000 1.062 148 T CA 0.804 62.945 62.100 0.068 0.000 1.139 148 T CB -0.319 68.581 68.868 0.053 0.000 0.883 148 T HN 0.175 nan 8.240 nan 0.000 0.468 149 Y N 1.824 122.091 120.300 -0.055 0.000 2.263 149 Y HA 0.067 4.617 4.550 -0.000 0.000 0.292 149 Y C 2.501 178.363 175.900 -0.063 0.000 1.130 149 Y CA 0.616 58.646 58.100 -0.117 0.000 1.179 149 Y CB -0.603 37.738 38.460 -0.198 0.000 0.998 149 Y HN 0.180 nan 8.280 nan 0.000 0.532 150 Q N -0.367 119.413 119.800 -0.034 0.000 2.046 150 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 150 Q C 2.407 178.383 176.000 -0.040 0.000 0.975 150 Q CA 1.625 57.369 55.803 -0.099 0.000 0.836 150 Q CB -0.286 28.420 28.738 -0.053 0.000 0.896 150 Q HN 0.508 nan 8.270 nan 0.000 0.428 151 A N 0.654 123.475 122.820 0.002 0.000 1.940 151 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 151 A C 1.994 179.589 177.584 0.017 0.000 1.176 151 A CA 1.649 53.693 52.037 0.011 0.000 0.631 151 A CB -0.419 18.593 19.000 0.019 0.000 0.814 151 A HN 0.289 nan 8.150 nan 0.000 0.446 152 R N -1.636 118.887 120.500 0.039 0.000 2.073 152 R HA 0.062 4.402 4.340 -0.000 0.000 0.229 152 R C 1.815 178.140 176.300 0.041 0.000 1.120 152 R CA 1.067 57.197 56.100 0.051 0.000 0.967 152 R CB -0.285 30.076 30.300 0.100 0.000 0.862 152 R HN 0.418 nan 8.270 nan 0.000 0.436 153 L N 0.234 121.482 121.223 0.041 0.000 2.341 153 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 153 L C 2.105 179.051 176.870 0.127 0.000 1.115 153 L CA 1.318 56.218 54.840 0.099 0.000 0.820 153 L CB -0.107 41.970 42.059 0.030 0.000 0.944 153 L HN 0.073 nan 8.230 nan 0.000 0.452 154 Q N -0.866 118.960 119.800 0.044 0.000 2.137 154 Q HA -0.191 4.149 4.340 -0.000 0.000 0.198 154 Q C 2.207 178.219 176.000 0.020 0.000 0.960 154 Q CA 1.481 57.307 55.803 0.037 0.000 0.847 154 Q CB -0.033 28.708 28.738 0.005 0.000 0.915 154 Q HN 0.519 nan 8.270 nan 0.000 0.448 155 Q N -1.104 118.692 119.800 -0.007 0.000 2.172 155 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 155 Q C 1.937 177.882 176.000 -0.091 0.000 0.964 155 Q CA 1.280 57.062 55.803 -0.034 0.000 0.855 155 Q CB -0.100 28.622 28.738 -0.027 0.000 0.918 155 Q HN 0.379 nan 8.270 nan 0.000 0.444 156 S N -0.812 114.795 115.700 -0.154 0.000 2.371 156 S HA -0.009 4.461 4.470 -0.000 0.000 0.224 156 S C 0.096 174.333 174.600 -0.606 0.000 1.029 156 S CA 0.514 58.471 58.200 -0.406 0.000 0.978 156 S CB 0.095 62.987 63.200 -0.514 0.000 0.833 156 S HN 0.317 nan 8.310 nan 0.000 0.466 157 F N 1.564 121.501 119.950 -0.022 0.000 2.366 157 F HA 0.444 4.971 4.527 -0.000 0.000 0.357 157 F C -2.093 173.686 175.800 -0.036 0.000 1.107 157 F CA -2.051 55.932 58.000 -0.030 0.000 1.208 157 F CB 1.569 40.547 39.000 -0.037 0.000 1.464 157 F HN 0.120 nan 8.300 nan 0.000 0.501 158 P HA -0.004 nan 4.420 nan 0.000 0.221 158 P C 1.821 179.141 177.300 0.033 0.000 1.155 158 P CA 0.802 63.921 63.100 0.032 0.000 0.812 158 P CB 0.348 32.048 31.700 0.001 0.000 0.801 159 G N 0.045 108.872 108.800 0.044 0.000 2.598 159 G HA2 0.035 3.995 3.960 -0.000 0.000 0.215 159 G HA3 0.035 3.995 3.960 -0.000 0.000 0.215 159 G C 0.640 175.546 174.900 0.011 0.000 1.131 159 G CA 0.146 45.261 45.100 0.024 0.000 0.785 159 G HN 0.368 nan 8.290 nan 0.000 0.539 160 I N -3.025 117.558 120.570 0.021 0.000 2.608 160 I HA 0.591 4.761 4.170 -0.000 0.000 0.295 160 I C -0.973 175.118 176.117 -0.044 0.000 1.049 160 I CA -1.441 59.843 61.300 -0.027 0.000 1.063 160 I CB 2.348 40.309 38.000 -0.065 0.000 1.248 160 I HN -0.250 nan 8.210 nan 0.000 0.424 161 E N 4.313 124.463 120.200 -0.083 0.000 2.161 161 E HA 0.232 4.581 4.350 -0.000 0.000 0.263 161 E C -0.966 175.547 176.600 -0.145 0.000 1.185 161 E CA -0.049 56.290 56.400 -0.101 0.000 0.938 161 E CB 0.518 30.148 29.700 -0.116 0.000 1.023 161 E HN 0.500 nan 8.360 nan 0.000 0.433 162 V N 4.723 124.573 119.914 -0.107 0.000 2.465 162 V HA 0.364 4.484 4.120 -0.000 0.000 0.279 162 V C 0.099 176.118 176.094 -0.125 0.000 1.045 162 V CA -0.427 61.799 62.300 -0.124 0.000 0.938 162 V CB 1.735 33.518 31.823 -0.067 0.000 0.986 162 V HN 0.703 nan 8.190 nan 0.000 0.467 163 T N 3.963 118.431 114.554 -0.143 0.000 2.881 163 T HA 0.589 4.939 4.350 -0.000 0.000 0.291 163 T C -0.651 174.033 174.700 -0.027 0.000 0.990 163 T CA -0.480 61.576 62.100 -0.073 0.000 0.976 163 T CB 1.610 70.432 68.868 -0.076 0.000 0.970 163 T HN 0.338 nan 8.240 nan 0.000 0.438 164 V N 4.278 124.176 119.914 -0.027 0.000 2.444 164 V HA 0.643 4.763 4.120 -0.000 0.000 0.294 164 V C -0.399 175.731 176.094 0.059 0.000 1.022 164 V CA -0.860 61.424 62.300 -0.027 0.000 0.850 164 V CB 1.599 33.316 31.823 -0.176 0.000 0.992 164 V HN 0.674 nan 8.190 nan 0.000 0.426 165 K N 2.298 122.760 120.400 0.104 0.000 2.469 165 K HA 0.692 5.012 4.320 -0.000 0.000 0.254 165 K C 0.613 177.280 176.600 0.111 0.000 0.939 165 K CA -0.415 55.939 56.287 0.111 0.000 0.812 165 K CB 2.624 35.205 32.500 0.134 0.000 1.301 165 K HN 0.577 nan 8.250 nan 0.000 0.433 166 A N 1.670 124.545 122.820 0.093 0.000 2.072 166 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 166 A C 0.889 178.509 177.584 0.060 0.000 1.156 166 A CA 1.182 53.269 52.037 0.082 0.000 0.701 166 A CB -0.095 18.946 19.000 0.067 0.000 0.816 166 A HN 0.591 nan 8.150 nan 0.000 0.458 167 K N 0.254 120.685 120.400 0.051 0.000 2.410 167 K HA 0.522 4.842 4.320 -0.000 0.000 0.200 167 K C 1.391 178.005 176.600 0.023 0.000 1.023 167 K CA 0.568 56.871 56.287 0.026 0.000 1.149 167 K CB -0.072 32.436 32.500 0.013 0.000 0.859 167 K HN 0.255 nan 8.250 nan 0.000 0.514 168 A N 1.783 124.636 122.820 0.055 0.000 1.927 168 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 168 A C 2.433 180.020 177.584 0.006 0.000 1.185 168 A CA 2.255 54.329 52.037 0.061 0.000 0.639 168 A CB -0.944 18.113 19.000 0.096 0.000 0.820 168 A HN 0.396 nan 8.150 nan 0.000 0.451 169 A N -0.766 122.057 122.820 0.005 0.000 1.933 169 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 169 A C 2.337 179.897 177.584 -0.039 0.000 1.175 169 A CA 2.093 54.122 52.037 -0.014 0.000 0.628 169 A CB -0.709 18.287 19.000 -0.007 0.000 0.814 169 A HN 1.183 nan 8.150 nan 0.000 0.444 170 A N -1.474 121.319 122.820 -0.046 0.000 2.195 170 A HA 0.438 4.758 4.320 -0.000 0.000 0.210 170 A C 1.944 179.455 177.584 -0.123 0.000 1.165 170 A CA 0.480 52.476 52.037 -0.068 0.000 0.806 170 A CB -0.206 18.764 19.000 -0.051 0.000 0.847 170 A HN 0.416 nan 8.150 nan 0.000 0.482 171 L N -2.076 119.058 121.223 -0.149 0.000 2.145 171 L HA 0.171 4.511 4.340 -0.000 0.000 0.201 171 L C 0.099 176.602 176.870 -0.613 0.000 1.075 171 L CA 0.637 55.283 54.840 -0.323 0.000 0.773 171 L CB -0.027 41.921 42.059 -0.184 0.000 0.936 171 L HN 0.385 nan 8.230 nan 0.000 0.451 172 Y N -1.666 118.471 120.300 -0.272 0.000 2.499 172 Y HA 0.299 4.849 4.550 -0.000 0.000 0.347 172 Y C -1.817 173.927 175.900 -0.261 0.000 0.987 172 Y CA -2.101 55.768 58.100 -0.385 0.000 1.044 172 Y CB 0.852 38.737 38.460 -0.957 0.000 1.245 172 Y HN -0.203 nan 8.280 nan 0.000 0.461 173 P HA -0.114 nan 4.420 nan 0.000 0.223 173 P C 1.200 178.514 177.300 0.024 0.000 1.151 173 P CA 0.958 64.062 63.100 0.007 0.000 0.787 173 P CB 0.292 32.016 31.700 0.041 0.000 0.788 174 V N -0.616 119.316 119.914 0.030 0.000 2.427 174 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 174 V C 2.402 178.542 176.094 0.077 0.000 1.051 174 V CA 1.760 64.118 62.300 0.096 0.000 1.048 174 V CB -1.421 30.545 31.823 0.238 0.000 0.666 174 V HN 0.003 nan 8.190 nan 0.000 0.456 175 V N -0.836 119.085 119.914 0.012 0.000 2.379 175 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 175 V C 2.556 178.665 176.094 0.024 0.000 1.044 175 V CA 1.942 64.262 62.300 0.034 0.000 1.036 175 V CB -0.889 30.940 31.823 0.011 0.000 0.664 175 V HN 0.526 nan 8.190 nan 0.000 0.453 176 S N 0.432 116.133 115.700 0.002 0.000 2.382 176 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 176 S C 2.123 176.728 174.600 0.009 0.000 1.027 176 S CA 1.600 59.799 58.200 -0.002 0.000 0.991 176 S CB -0.378 62.814 63.200 -0.013 0.000 0.823 176 S HN 0.664 nan 8.310 nan 0.000 0.469 177 A N 0.805 123.638 122.820 0.021 0.000 1.969 177 A HA 0.298 4.618 4.320 -0.000 0.000 0.218 177 A C 2.312 179.919 177.584 0.037 0.000 1.169 177 A CA 1.582 53.634 52.037 0.025 0.000 0.635 177 A CB -0.997 18.020 19.000 0.027 0.000 0.810 177 A HN 0.678 nan 8.150 nan 0.000 0.445 178 A N -1.386 121.467 122.820 0.055 0.000 2.067 178 A HA 0.075 4.395 4.320 -0.000 0.000 0.217 178 A C 2.323 179.925 177.584 0.030 0.000 1.156 178 A CA 1.668 53.748 52.037 0.071 0.000 0.683 178 A CB -0.507 18.559 19.000 0.110 0.000 0.808 178 A HN 0.430 nan 8.150 nan 0.000 0.455 179 S N -0.618 115.088 115.700 0.010 0.000 2.406 179 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 179 S C 1.787 176.365 174.600 -0.037 0.000 1.030 179 S CA 0.791 58.979 58.200 -0.021 0.000 0.958 179 S CB -0.370 62.820 63.200 -0.017 0.000 0.811 179 S HN 0.507 nan 8.310 nan 0.000 0.489 180 I N 0.762 121.319 120.570 -0.022 0.000 2.315 180 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 180 I C 2.283 178.361 176.117 -0.065 0.000 1.117 180 I CA 0.781 62.063 61.300 -0.029 0.000 1.404 180 I CB -0.309 37.696 38.000 0.008 0.000 1.071 180 I HN 0.381 nan 8.210 nan 0.000 0.419 181 C N 0.464 119.742 119.300 -0.037 0.000 2.440 181 C HA -0.068 4.392 4.460 -0.000 0.000 0.278 181 C C 3.112 178.001 174.990 -0.170 0.000 1.295 181 C CA 0.896 59.855 59.018 -0.097 0.000 1.738 181 C CB -1.169 26.550 27.740 -0.035 0.000 1.987 181 C HN 0.587 nan 8.230 nan 0.000 0.492 182 A N 0.373 123.130 122.820 -0.105 0.000 1.929 182 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 182 A C 2.162 179.663 177.584 -0.138 0.000 1.176 182 A CA 1.257 53.228 52.037 -0.110 0.000 0.628 182 A CB -0.356 18.581 19.000 -0.105 0.000 0.816 182 A HN 0.659 nan 8.150 nan 0.000 0.444 183 K N -0.408 119.912 120.400 -0.133 0.000 2.103 183 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 183 K C 1.848 178.347 176.600 -0.167 0.000 1.052 183 K CA 1.244 57.456 56.287 -0.125 0.000 0.945 183 K CB -0.237 32.209 32.500 -0.091 0.000 0.722 183 K HN 0.283 nan 8.250 nan 0.000 0.443 184 V N 1.366 121.127 119.914 -0.255 0.000 2.358 184 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 184 V C 2.322 178.203 176.094 -0.354 0.000 1.047 184 V CA 2.003 64.084 62.300 -0.365 0.000 1.035 184 V CB -0.545 30.891 31.823 -0.645 0.000 0.658 184 V HN 0.334 nan 8.190 nan 0.000 0.452 185 A N 0.679 123.288 122.820 -0.351 0.000 1.933 185 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 185 A C 2.292 179.784 177.584 -0.153 0.000 1.175 185 A CA 2.214 54.103 52.037 -0.247 0.000 0.628 185 A CB -0.517 18.364 19.000 -0.198 0.000 0.814 185 A HN 0.528 nan 8.150 nan 0.000 0.444 186 R N 0.326 120.741 120.500 -0.141 0.000 2.075 186 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 186 R C 1.304 177.550 176.300 -0.091 0.000 1.126 186 R CA 2.124 58.155 56.100 -0.114 0.000 0.963 186 R CB -0.598 29.632 30.300 -0.117 0.000 0.858 186 R HN 0.428 nan 8.270 nan 0.000 0.435 187 D N 0.225 120.567 120.400 -0.098 0.000 2.097 187 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 187 D C 1.902 178.172 176.300 -0.050 0.000 0.984 187 D CA 1.263 55.223 54.000 -0.067 0.000 0.826 187 D CB -0.247 40.502 40.800 -0.084 0.000 0.973 187 D HN 0.422 nan 8.370 nan 0.000 0.460 188 Q N 0.234 119.982 119.800 -0.087 0.000 2.124 188 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 188 Q C 2.163 178.157 176.000 -0.009 0.000 0.977 188 Q CA 1.384 57.149 55.803 -0.063 0.000 0.850 188 Q CB -0.090 28.583 28.738 -0.109 0.000 0.901 188 Q HN 0.212 nan 8.270 nan 0.000 0.429 189 A N 0.598 123.413 122.820 -0.008 0.000 1.898 189 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 189 A C 2.285 179.939 177.584 0.116 0.000 1.181 189 A CA 1.664 53.725 52.037 0.039 0.000 0.620 189 A CB -0.768 18.233 19.000 0.003 0.000 0.819 189 A HN 0.336 nan 8.150 nan 0.000 0.442 190 V N -2.900 117.079 119.914 0.109 0.000 2.667 190 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 190 V C 1.865 178.091 176.094 0.221 0.000 1.065 190 V CA 1.884 64.309 62.300 0.208 0.000 1.083 190 V CB -0.668 31.270 31.823 0.193 0.000 0.692 190 V HN 0.336 nan 8.190 nan 0.000 0.468 191 K N 0.909 121.384 120.400 0.124 0.000 2.217 191 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 191 K C 2.129 178.777 176.600 0.080 0.000 1.051 191 K CA 1.129 57.467 56.287 0.085 0.000 0.952 191 K CB -0.138 32.382 32.500 0.032 0.000 0.736 191 K HN 0.511 nan 8.250 nan 0.000 0.453 192 K N -0.496 119.962 120.400 0.097 0.000 2.103 192 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 192 K C 1.826 178.490 176.600 0.106 0.000 1.052 192 K CA 1.098 57.435 56.287 0.084 0.000 0.945 192 K CB -0.125 32.427 32.500 0.086 0.000 0.722 192 K HN 0.176 nan 8.250 nan 0.000 0.443 193 W N 2.382 123.648 121.300 -0.056 0.000 2.418 193 W HA -0.052 4.608 4.660 -0.000 0.000 0.292 193 W C 0.666 177.088 176.519 -0.161 0.000 1.213 193 W CA 0.845 58.102 57.345 -0.146 0.000 1.283 193 W CB 0.193 29.469 29.460 -0.307 0.000 1.119 193 W HN -0.004 nan 8.180 nan 0.000 0.542 206 Y N 2.494 122.676 120.300 -0.197 0.000 2.558 206 Y HA 0.674 5.224 4.550 -0.000 0.000 0.273 206 Y C 1.431 177.270 175.900 -0.101 0.000 1.100 206 Y CA 0.486 58.390 58.100 -0.326 0.000 1.276 206 Y CB 0.169 38.103 38.460 -0.876 0.000 1.196 206 Y HN 0.475 nan 8.280 nan 0.000 0.527 207 G N 0.824 109.334 108.800 -0.482 0.000 2.713 207 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 207 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 207 G C 1.004 175.764 174.900 -0.234 0.000 1.265 207 G CA 0.521 45.476 45.100 -0.242 0.000 1.204 207 G HN 0.786 nan 8.290 nan 0.000 0.545 208 S N -0.359 115.358 115.700 0.029 0.000 2.427 208 S HA 0.450 4.920 4.470 -0.000 0.000 0.224 208 S C 2.260 176.989 174.600 0.214 0.000 1.047 208 S CA 1.963 60.243 58.200 0.135 0.000 0.953 208 S CB 0.741 64.055 63.200 0.189 0.000 0.824 208 S HN 2.841 nan 8.310 nan 0.000 0.502 209 G N -0.381 108.509 108.800 0.150 0.000 2.316 209 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.203 209 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.203 209 G C -0.115 174.609 174.900 -0.294 0.000 0.999 209 G CA -0.194 44.813 45.100 -0.155 0.000 0.649 209 G HN 0.485 nan 8.290 nan 0.000 0.489 210 Y N 1.931 122.176 120.300 -0.093 0.000 2.397 210 Y HA 0.324 4.874 4.550 -0.000 0.000 0.335 210 Y C -0.264 175.610 175.900 -0.043 0.000 1.213 210 Y CA -0.876 57.181 58.100 -0.072 0.000 1.391 210 Y CB 0.739 39.182 38.460 -0.027 0.000 1.293 210 Y HN -0.000 nan 8.280 nan 0.000 0.557 211 P HA -0.196 nan 4.420 nan 0.000 0.218 211 P C 0.632 177.996 177.300 0.107 0.000 1.149 211 P CA 1.799 64.960 63.100 0.102 0.000 0.817 211 P CB 0.112 31.913 31.700 0.169 0.000 0.785 212 N N -0.245 118.529 118.700 0.123 0.000 2.289 212 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 212 N C 0.634 176.186 175.510 0.070 0.000 1.016 212 N CA 0.718 53.817 53.050 0.082 0.000 0.872 212 N CB -1.043 37.479 38.487 0.058 0.000 0.973 212 N HN 0.126 nan 8.380 nan 0.000 0.433 213 D N 2.251 122.703 120.400 0.088 0.000 2.417 213 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 213 D C -1.537 174.808 176.300 0.076 0.000 1.166 213 D CA -1.620 52.426 54.000 0.076 0.000 0.881 213 D CB 1.727 42.584 40.800 0.096 0.000 1.164 213 D HN 0.083 nan 8.370 nan 0.000 0.467 214 P HA -0.046 nan 4.420 nan 0.000 0.222 214 P C 1.181 178.535 177.300 0.091 0.000 1.153 214 P CA 0.734 63.877 63.100 0.071 0.000 0.798 214 P CB 0.347 32.080 31.700 0.055 0.000 0.796 215 K N -0.609 119.846 120.400 0.092 0.000 2.155 215 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 215 K C 1.598 178.305 176.600 0.178 0.000 1.052 215 K CA 1.344 57.702 56.287 0.118 0.000 0.948 215 K CB -0.274 32.276 32.500 0.082 0.000 0.728 215 K HN 0.030 nan 8.250 nan 0.000 0.448 216 T N 1.039 115.685 114.554 0.154 0.000 2.812 216 T HA -0.063 4.287 4.350 -0.000 0.000 0.264 216 T C 1.569 176.381 174.700 0.187 0.000 1.042 216 T CA 1.081 63.284 62.100 0.171 0.000 1.140 216 T CB -0.003 68.923 68.868 0.096 0.000 0.870 216 T HN 0.253 nan 8.240 nan 0.000 0.445 217 K N 1.124 121.607 120.400 0.139 0.000 2.103 217 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 217 K C 2.581 179.280 176.600 0.165 0.000 1.048 217 K CA 1.189 57.553 56.287 0.129 0.000 0.930 217 K CB -0.232 32.328 32.500 0.100 0.000 0.716 217 K HN 0.283 nan 8.250 nan 0.000 0.444 218 A N 0.232 123.160 122.820 0.180 0.000 1.929 218 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 218 A C 1.866 179.596 177.584 0.244 0.000 1.176 218 A CA 0.895 53.039 52.037 0.179 0.000 0.628 218 A CB -0.670 18.425 19.000 0.157 0.000 0.816 218 A HN 0.551 nan 8.150 nan 0.000 0.444 219 W N 0.618 122.003 121.300 0.141 0.000 2.407 219 W HA -0.082 4.578 4.660 -0.000 0.000 0.305 219 W C 1.778 178.445 176.519 0.246 0.000 1.196 219 W CA 1.731 59.193 57.345 0.194 0.000 1.311 219 W CB -0.213 29.341 29.460 0.156 0.000 1.135 219 W HN 0.251 nan 8.180 nan 0.000 0.514 220 L N 0.734 122.218 121.223 0.435 0.000 1.989 220 L HA -0.282 4.058 4.340 -0.000 0.000 0.211 220 L C 2.444 179.554 176.870 0.399 0.000 1.071 220 L CA 1.908 56.971 54.840 0.372 0.000 0.749 220 L CB -1.083 41.067 42.059 0.150 0.000 0.890 220 L HN -0.117 nan 8.230 nan 0.000 0.431 221 K N 0.035 120.591 120.400 0.259 0.000 2.160 221 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 221 K C 1.806 178.437 176.600 0.051 0.000 1.047 221 K CA 1.518 57.900 56.287 0.159 0.000 0.930 221 K CB -0.124 32.447 32.500 0.117 0.000 0.720 221 K HN 0.377 nan 8.250 nan 0.000 0.450 222 E N -0.547 119.659 120.200 0.011 0.000 2.502 222 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 222 E C -0.140 176.241 176.600 -0.365 0.000 1.062 222 E CA 0.386 56.703 56.400 -0.139 0.000 0.867 222 E CB 0.258 29.880 29.700 -0.131 0.000 0.888 222 E HN 0.346 nan 8.360 nan 0.000 0.510 223 H N -0.728 118.185 119.070 -0.260 0.000 2.591 223 H HA 0.218 4.774 4.556 -0.000 0.000 0.241 223 H C -1.221 174.017 175.328 -0.151 0.000 1.292 223 H CA -0.307 55.583 56.048 -0.263 0.000 1.022 223 H CB 0.463 29.893 29.762 -0.554 0.000 1.875 223 H HN -0.156 nan 8.280 nan 0.000 0.570 224 V N 0.618 120.434 119.914 -0.163 0.000 2.417 224 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 224 V C 0.160 176.146 176.094 -0.181 0.000 1.024 224 V CA -0.953 61.144 62.300 -0.338 0.000 0.861 224 V CB 1.980 33.586 31.823 -0.361 0.000 0.985 224 V HN 0.314 nan 8.190 nan 0.000 0.436 225 E N 7.505 127.628 120.200 -0.128 0.000 2.175 225 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 225 E C -1.712 174.874 176.600 -0.023 0.000 0.969 225 E CA -2.196 54.198 56.400 -0.009 0.000 0.796 225 E CB 1.963 31.742 29.700 0.132 0.000 1.104 225 E HN 0.344 nan 8.360 nan 0.000 0.395 226 P HA -0.160 nan 4.420 nan 0.000 0.216 226 P C 0.923 178.185 177.300 -0.063 0.000 1.150 226 P CA 0.875 63.949 63.100 -0.043 0.000 0.837 226 P CB 0.349 32.026 31.700 -0.039 0.000 0.786 227 V N -1.630 118.229 119.914 -0.091 0.000 2.341 227 V HA -0.077 4.043 4.120 -0.000 0.000 0.240 227 V C 2.458 178.368 176.094 -0.307 0.000 1.035 227 V CA 1.428 63.571 62.300 -0.262 0.000 1.033 227 V CB -1.223 30.349 31.823 -0.418 0.000 0.678 227 V HN -0.099 nan 8.190 nan 0.000 0.464 228 F N 0.215 120.188 119.950 0.038 0.000 2.123 228 F HA 0.437 4.964 4.527 -0.000 0.000 0.289 228 F C 1.858 177.747 175.800 0.149 0.000 1.099 228 F CA 1.535 59.589 58.000 0.090 0.000 1.234 228 F CB -0.541 38.518 39.000 0.098 0.000 1.034 228 F HN 0.348 nan 8.300 nan 0.000 0.479 229 G N -0.174 108.769 108.800 0.238 0.000 2.893 229 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.222 229 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.222 229 G C -0.561 174.286 174.900 -0.088 0.000 1.345 229 G CA -0.581 44.534 45.100 0.025 0.000 1.129 229 G HN 0.074 nan 8.290 nan 0.000 0.560 230 F N 3.706 123.774 119.950 0.196 0.000 2.403 230 F HA 0.648 5.175 4.527 -0.000 0.000 0.326 230 F C -1.180 174.714 175.800 0.158 0.000 1.081 230 F CA -1.428 56.574 58.000 0.003 0.000 1.041 230 F CB 1.513 40.272 39.000 -0.402 0.000 1.234 230 F HN 0.345 nan 8.300 nan 0.000 0.503 231 P HA 0.092 nan 4.420 nan 0.000 0.279 231 P C -0.044 177.454 177.300 0.330 0.000 1.282 231 P CA -0.334 62.972 63.100 0.343 0.000 0.788 231 P CB 0.670 32.580 31.700 0.350 0.000 1.139 232 Q N -0.586 119.397 119.800 0.305 0.000 2.152 232 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 232 Q C 1.769 177.864 176.000 0.157 0.000 0.985 232 Q CA 1.622 57.576 55.803 0.251 0.000 0.863 232 Q CB -0.812 28.048 28.738 0.203 0.000 0.904 232 Q HN 0.523 nan 8.270 nan 0.000 0.422 233 F N 0.898 120.823 119.950 -0.043 0.000 2.451 233 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 233 F C 0.548 176.114 175.800 -0.391 0.000 1.101 233 F CA 0.188 58.007 58.000 -0.302 0.000 1.436 233 F CB 0.535 39.204 39.000 -0.552 0.000 1.074 233 F HN -0.261 nan 8.300 nan 0.000 0.553 234 V N 2.387 122.183 119.914 -0.197 0.000 2.432 234 V HA 0.229 4.349 4.120 -0.000 0.000 0.275 234 V C 0.014 175.889 176.094 -0.365 0.000 1.043 234 V CA -0.735 61.324 62.300 -0.403 0.000 0.925 234 V CB 1.238 32.799 31.823 -0.435 0.000 0.985 234 V HN -0.004 nan 8.190 nan 0.000 0.466 235 R N 4.178 124.407 120.500 -0.452 0.000 2.272 235 R HA 0.260 4.600 4.340 -0.000 0.000 0.334 235 R C 0.347 176.605 176.300 -0.071 0.000 1.117 235 R CA -0.097 55.861 56.100 -0.237 0.000 0.966 235 R CB 0.108 30.127 30.300 -0.468 0.000 1.049 235 R HN 0.653 nan 8.270 nan 0.000 0.477 236 F N 0.829 120.785 119.950 0.010 0.000 2.171 236 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 236 F C 2.618 178.496 175.800 0.130 0.000 1.090 236 F CA 1.717 59.770 58.000 0.087 0.000 1.293 236 F CB -0.062 39.010 39.000 0.121 0.000 1.013 236 F HN 0.500 nan 8.300 nan 0.000 0.486 237 S N -1.064 114.839 115.700 0.339 0.000 2.440 237 S HA -0.239 4.231 4.470 -0.000 0.000 0.240 237 S C 0.871 175.598 174.600 0.212 0.000 1.014 237 S CA 0.339 58.681 58.200 0.236 0.000 0.980 237 S CB -0.915 62.403 63.200 0.197 0.000 0.775 237 S HN 0.299 nan 8.310 nan 0.000 0.499 238 W N 2.160 123.440 121.300 -0.033 0.000 2.181 238 W HA 0.321 4.981 4.660 -0.000 0.000 0.335 238 W C 2.109 178.612 176.519 -0.027 0.000 1.310 238 W CA -0.094 57.218 57.345 -0.056 0.000 1.226 238 W CB 0.517 29.911 29.460 -0.110 0.000 1.155 238 W HN 0.395 nan 8.180 nan 0.000 0.565 239 R N 1.069 121.607 120.500 0.063 0.000 2.152 239 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 239 R C 1.834 178.197 176.300 0.106 0.000 1.117 239 R CA 2.180 58.312 56.100 0.052 0.000 0.981 239 R CB -1.419 28.874 30.300 -0.011 0.000 0.870 239 R HN 0.605 nan 8.270 nan 0.000 0.451 240 T N 0.133 114.779 114.554 0.154 0.000 2.812 240 T HA 0.082 4.432 4.350 -0.000 0.000 0.264 240 T C 2.445 177.191 174.700 0.077 0.000 1.042 240 T CA 1.277 63.447 62.100 0.117 0.000 1.140 240 T CB -0.355 68.588 68.868 0.126 0.000 0.870 240 T HN 0.642 nan 8.240 nan 0.000 0.445 241 A N 1.340 124.191 122.820 0.051 0.000 1.929 241 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 241 A C 2.387 180.087 177.584 0.194 0.000 1.176 241 A CA 0.938 52.942 52.037 -0.054 0.000 0.628 241 A CB -0.437 18.459 19.000 -0.175 0.000 0.816 241 A HN 0.286 nan 8.150 nan 0.000 0.444 242 Q N -0.821 119.098 119.800 0.197 0.000 2.167 242 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 242 Q C 2.352 178.462 176.000 0.184 0.000 0.970 242 Q CA 2.048 57.977 55.803 0.210 0.000 0.855 242 Q CB -1.000 27.829 28.738 0.152 0.000 0.911 242 Q HN 0.781 nan 8.270 nan 0.000 0.438 243 T N 0.839 115.485 114.554 0.153 0.000 2.701 243 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 243 T C 1.955 176.745 174.700 0.150 0.000 1.040 243 T CA 1.219 63.396 62.100 0.128 0.000 1.147 243 T CB -0.354 68.575 68.868 0.101 0.000 0.865 243 T HN 0.104 nan 8.240 nan 0.000 0.426 244 I N 0.719 121.409 120.570 0.200 0.000 2.208 244 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 244 I C 2.471 178.702 176.117 0.191 0.000 1.097 244 I CA 0.933 62.372 61.300 0.231 0.000 1.363 244 I CB -0.373 37.853 38.000 0.376 0.000 1.051 244 I HN 0.249 nan 8.210 nan 0.000 0.413 245 L N 0.317 121.686 121.223 0.242 0.000 2.079 245 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 245 L C 2.414 179.349 176.870 0.108 0.000 1.081 245 L CA 1.498 56.429 54.840 0.152 0.000 0.752 245 L CB -0.559 41.658 42.059 0.264 0.000 0.896 245 L HN 0.266 nan 8.230 nan 0.000 0.433 246 E N -0.354 119.917 120.200 0.119 0.000 2.338 246 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 246 E C 1.924 178.561 176.600 0.063 0.000 1.007 246 E CA 0.817 57.270 56.400 0.088 0.000 0.849 246 E CB 0.178 29.931 29.700 0.089 0.000 0.774 246 E HN 0.487 nan 8.360 nan 0.000 0.506 247 K N 0.226 120.663 120.400 0.062 0.000 2.161 247 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 247 K C 1.868 178.483 176.600 0.024 0.000 1.035 247 K CA 0.657 56.971 56.287 0.044 0.000 0.970 247 K CB 0.211 32.742 32.500 0.052 0.000 0.866 247 K HN -0.099 nan 8.250 nan 0.000 0.461 248 E N 0.930 121.139 120.200 0.015 0.000 2.075 248 E HA 0.098 4.448 4.350 -0.000 0.000 0.190 248 E C 0.214 176.796 176.600 -0.030 0.000 0.969 248 E CA 0.350 56.742 56.400 -0.014 0.000 0.815 248 E CB 0.203 29.884 29.700 -0.032 0.000 0.776 248 E HN 0.248 nan 8.360 nan 0.000 0.457 249 A N 1.561 124.360 122.820 -0.036 0.000 2.322 249 A HA 0.118 4.438 4.320 -0.000 0.000 0.269 249 A C 0.056 177.635 177.584 -0.009 0.000 1.094 249 A CA -0.501 51.516 52.037 -0.035 0.000 0.807 249 A CB 0.365 19.341 19.000 -0.039 0.000 1.047 249 A HN -0.025 nan 8.150 nan 0.000 0.487 250 E N 1.276 121.462 120.200 -0.022 0.000 2.418 250 E HA 0.020 4.370 4.350 -0.000 0.000 0.261 250 E C -0.648 175.947 176.600 -0.008 0.000 1.070 250 E CA 0.102 56.487 56.400 -0.025 0.000 0.931 250 E CB 0.419 30.087 29.700 -0.052 0.000 0.954 250 E HN 0.528 nan 8.360 nan 0.000 0.439 251 D N 1.683 122.079 120.400 -0.007 0.000 2.358 251 D HA 0.091 4.731 4.640 -0.000 0.000 0.258 251 D C -0.425 175.863 176.300 -0.019 0.000 1.223 251 D CA 0.189 54.194 54.000 0.007 0.000 0.886 251 D CB 0.887 41.691 40.800 0.006 0.000 1.120 251 D HN -0.024 nan 8.370 nan 0.000 0.482 252 V N 4.604 124.522 119.914 0.006 0.000 2.409 252 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 252 V C 0.194 176.268 176.094 -0.033 0.000 1.020 252 V CA -0.844 61.410 62.300 -0.076 0.000 0.848 252 V CB 1.781 33.551 31.823 -0.087 0.000 0.990 252 V HN 0.329 nan 8.190 nan 0.000 0.430 253 I N 3.843 124.329 120.570 -0.140 0.000 2.354 253 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 253 I C -0.317 175.712 176.117 -0.146 0.000 0.989 253 I CA -0.622 60.660 61.300 -0.030 0.000 1.188 253 I CB 1.212 39.206 38.000 -0.010 0.000 1.342 253 I HN 0.627 nan 8.210 nan 0.000 0.457 254 W N 3.759 125.054 121.300 -0.008 0.000 2.639 254 W HA 0.404 5.064 4.660 -0.000 0.000 0.465 254 W C 1.633 178.148 176.519 -0.006 0.000 1.742 254 W CA -0.454 56.885 57.345 -0.009 0.000 1.798 254 W CB 0.191 29.646 29.460 -0.008 0.000 1.950 254 W HN 0.475 nan 8.180 nan 0.000 0.713 255 E N 0.181 120.555 120.200 0.289 0.000 2.204 255 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 255 E C 0.294 176.962 176.600 0.113 0.000 0.989 255 E CA 1.234 57.724 56.400 0.151 0.000 0.824 255 E CB -0.095 29.683 29.700 0.131 0.000 0.756 255 E HN 0.376 nan 8.360 nan 0.000 0.477 256 D N -0.477 119.999 120.400 0.126 0.000 2.891 256 D HA 0.233 4.873 4.640 -0.000 0.000 0.312 256 D C 0.238 176.588 176.300 0.083 0.000 1.354 256 D CA 0.383 54.429 54.000 0.077 0.000 0.838 256 D CB -0.108 40.717 40.800 0.042 0.000 1.117 256 D HN 0.068 nan 8.370 nan 0.000 0.473 285 H N 0.342 119.528 119.070 0.194 0.000 2.457 285 H HA 0.049 4.605 4.556 -0.000 0.000 0.294 285 H C 2.235 177.672 175.328 0.182 0.000 1.064 285 H CA 1.786 57.954 56.048 0.200 0.000 1.330 285 H CB 0.223 30.052 29.762 0.112 0.000 1.395 285 H HN 0.552 nan 8.280 nan 0.000 0.541 286 R N -0.565 120.081 120.500 0.243 0.000 2.081 286 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 286 R C 1.887 178.263 176.300 0.127 0.000 1.131 286 R CA 1.601 57.794 56.100 0.156 0.000 0.960 286 R CB -0.402 29.966 30.300 0.113 0.000 0.856 286 R HN 0.422 nan 8.270 nan 0.000 0.436 287 Y N 0.684 120.973 120.300 -0.018 0.000 2.070 287 Y HA -0.246 4.304 4.550 -0.000 0.000 0.280 287 Y C 1.804 177.587 175.900 -0.195 0.000 1.148 287 Y CA 1.607 59.604 58.100 -0.171 0.000 1.125 287 Y CB -0.618 37.638 38.460 -0.340 0.000 0.975 287 Y HN -0.111 nan 8.280 nan 0.000 0.492 288 F N -0.115 119.714 119.950 -0.201 0.000 2.234 288 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 288 F C 2.668 178.377 175.800 -0.151 0.000 1.087 288 F CA 1.534 59.370 58.000 -0.274 0.000 1.340 288 F CB -1.096 37.838 39.000 -0.111 0.000 1.031 288 F HN 0.197 nan 8.300 nan 0.000 0.500 289 L N 0.114 121.402 121.223 0.108 0.000 2.156 289 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 289 L C 2.254 179.127 176.870 0.004 0.000 1.095 289 L CA 2.267 57.151 54.840 0.073 0.000 0.770 289 L CB -2.036 40.085 42.059 0.103 0.000 0.914 289 L HN 0.302 nan 8.230 nan 0.000 0.439 290 E N -0.271 119.905 120.200 -0.040 0.000 2.158 290 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 290 E C 2.254 178.789 176.600 -0.109 0.000 0.982 290 E CA 0.916 57.280 56.400 -0.060 0.000 0.823 290 E CB -0.391 29.280 29.700 -0.049 0.000 0.766 290 E HN 0.703 nan 8.360 nan 0.000 0.468 291 R N -1.287 119.089 120.500 -0.206 0.000 2.276 291 R HA 0.177 4.517 4.340 -0.000 0.000 0.196 291 R C 1.790 178.028 176.300 -0.104 0.000 0.961 291 R CA 0.639 56.610 56.100 -0.215 0.000 1.024 291 R CB 0.143 30.179 30.300 -0.440 0.000 0.940 291 R HN 0.663 nan 8.270 nan 0.000 0.480 292 G N 1.280 110.046 108.800 -0.056 0.000 2.148 292 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 292 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 292 G C 0.032 174.937 174.900 0.009 0.000 0.981 292 G CA 0.214 45.306 45.100 -0.014 0.000 0.670 292 G HN 0.213 nan 8.290 nan 0.000 0.528 293 L N -0.048 121.199 121.223 0.039 0.000 2.379 293 L HA 0.818 5.158 4.340 -0.000 0.000 0.269 293 L C 0.579 177.488 176.870 0.064 0.000 1.084 293 L CA 0.128 55.017 54.840 0.082 0.000 0.802 293 L CB 1.445 43.611 42.059 0.178 0.000 1.175 293 L HN 0.473 nan 8.230 nan 0.000 0.448 294 E N 0.351 120.539 120.200 -0.020 0.000 2.412 294 E HA 0.709 5.059 4.350 -0.000 0.000 0.279 294 E C -0.647 175.875 176.600 -0.131 0.000 0.984 294 E CA -0.285 56.056 56.400 -0.097 0.000 0.788 294 E CB 1.261 30.938 29.700 -0.039 0.000 1.277 294 E HN 0.810 nan 8.360 nan 0.000 0.455 295 S N -0.147 115.452 115.700 -0.168 0.000 2.531 295 S HA 0.646 5.116 4.470 -0.000 0.000 0.279 295 S C 0.712 175.266 174.600 -0.075 0.000 1.305 295 S CA 0.138 58.256 58.200 -0.137 0.000 1.058 295 S CB 0.055 63.166 63.200 -0.149 0.000 0.899 295 S HN 1.841 nan 8.310 nan 0.000 0.493 296 A N 2.430 125.216 122.820 -0.057 0.000 2.477 296 A HA 0.649 4.969 4.320 -0.000 0.000 0.246 296 A C 1.172 178.737 177.584 -0.032 0.000 1.078 296 A CA 0.775 52.790 52.037 -0.037 0.000 0.770 296 A CB -0.361 18.622 19.000 -0.028 0.000 1.011 296 A HN 1.657 nan 8.150 nan 0.000 0.494 297 T N -0.546 113.993 114.554 -0.025 0.000 3.123 297 T HA 0.225 4.575 4.350 -0.000 0.000 0.266 297 T C 1.699 176.389 174.700 -0.017 0.000 0.873 297 T CA 0.984 63.072 62.100 -0.021 0.000 0.854 297 T CB -0.640 68.216 68.868 -0.020 0.000 1.254 297 T HN 1.173 nan 8.240 nan 0.000 0.570 298 S N 0.590 116.279 115.700 -0.017 0.000 2.368 298 S HA 0.232 4.702 4.470 -0.000 0.000 0.224 298 S C 1.146 175.738 174.600 -0.014 0.000 1.029 298 S CA 0.238 58.429 58.200 -0.015 0.000 0.988 298 S CB -0.493 62.698 63.200 -0.016 0.000 0.838 298 S HN 0.512 nan 8.310 nan 0.000 0.462 299 L N 0.000 121.215 121.223 -0.014 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 299 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 299 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502