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 3l4b_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKVIIIGGET TAYYLARSML SRKYGVVIIN KDRELCEEFA KKLKATIIHG DATA SEQUENCE DGSHKEILRD AEVSKNDVVV ILTPRDEVNL FIAQLVMKDF GVKRVVSLVN DATA SEQUENCE DPGNMEIFKK MGITTVLNLT TLITNTVEAL IFPDEFSSII PLEQGIEFLS DATA SEQUENCE VXXXXDSPVV GKKLKDLPLP RDSIIAAIVR GGVLVVPRGD TEILSXDKLY DATA SEQUENCE VIVSAEAKET VEETLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 K N 2.509 122.927 120.400 0.029 0.000 2.340 2 K HA 0.821 5.144 4.320 0.005 0.000 0.244 2 K C -1.015 175.573 176.600 -0.020 0.000 0.973 2 K CA -0.949 55.353 56.287 0.024 0.000 0.828 2 K CB 2.910 35.422 32.500 0.020 0.000 1.226 2 K HN 0.500 nan 8.250 nan 0.000 0.437 3 V N 3.275 123.164 119.914 -0.043 0.000 2.348 3 V HA 0.202 4.325 4.120 0.005 0.000 0.270 3 V C -0.501 175.560 176.094 -0.055 0.000 1.037 3 V CA -0.661 61.585 62.300 -0.091 0.000 0.872 3 V CB 0.479 32.200 31.823 -0.170 0.000 1.002 3 V HN 0.500 nan 8.190 nan 0.000 0.464 4 I N 6.652 127.192 120.570 -0.050 0.000 2.291 4 I HA 0.314 4.487 4.170 0.005 0.000 0.292 4 I C 0.228 176.328 176.117 -0.029 0.000 1.064 4 I CA -0.013 61.264 61.300 -0.037 0.000 1.269 4 I CB 0.626 38.595 38.000 -0.052 0.000 1.418 4 I HN 0.411 nan 8.210 nan 0.000 0.485 5 I N 6.948 127.511 120.570 -0.012 0.000 2.291 5 I HA 0.182 4.355 4.170 0.005 0.000 0.292 5 I C -0.032 176.107 176.117 0.036 0.000 1.064 5 I CA -0.303 61.002 61.300 0.008 0.000 1.269 5 I CB 0.364 38.370 38.000 0.010 0.000 1.418 5 I HN 0.236 nan 8.210 nan 0.000 0.485 6 I N 5.480 126.070 120.570 0.032 0.000 2.257 6 I HA 0.447 4.620 4.170 0.005 0.000 0.290 6 I C 0.966 177.121 176.117 0.063 0.000 1.137 6 I CA -0.651 60.673 61.300 0.040 0.000 1.255 6 I CB -0.924 37.091 38.000 0.025 0.000 1.485 6 I HN 0.989 nan 8.210 nan 0.000 0.534 7 G N 2.572 111.424 108.800 0.088 0.000 2.825 7 G HA2 0.298 4.261 3.960 0.005 0.000 0.686 7 G HA3 0.298 4.261 3.960 0.005 0.000 0.686 7 G C 0.392 175.352 174.900 0.099 0.000 1.362 7 G CA -0.046 45.111 45.100 0.095 0.000 0.975 7 G HN 1.967 nan 8.290 nan 0.000 0.594 8 G N -0.434 108.435 108.800 0.114 0.000 3.829 8 G HA2 0.685 4.648 3.960 0.005 0.000 0.226 8 G HA3 0.685 4.648 3.960 0.005 0.000 0.226 8 G C 0.805 175.790 174.900 0.141 0.000 1.243 8 G CA 1.399 46.564 45.100 0.109 0.000 1.211 8 G HN 2.888 nan 8.290 nan 0.000 0.641 9 E N -0.763 119.517 120.200 0.134 0.000 3.425 9 E HA -0.487 3.866 4.350 0.005 0.000 0.407 9 E C 2.188 178.960 176.600 0.286 0.000 1.572 9 E CA 3.347 59.835 56.400 0.147 0.000 1.556 9 E CB -1.756 27.988 29.700 0.074 0.000 1.586 9 E HN 1.761 nan 8.360 nan 0.000 0.451 10 T N -1.466 113.213 114.554 0.209 0.000 2.777 10 T HA -0.117 4.236 4.350 0.005 0.000 0.266 10 T C 2.204 177.074 174.700 0.284 0.000 1.040 10 T CA 3.558 65.796 62.100 0.230 0.000 1.141 10 T CB -0.711 68.266 68.868 0.182 0.000 0.868 10 T HN 1.112 nan 8.240 nan 0.000 0.444 11 T N 0.409 115.103 114.554 0.234 0.000 2.833 11 T HA 0.055 4.407 4.350 0.005 0.000 0.269 11 T C 2.064 176.870 174.700 0.177 0.000 1.054 11 T CA 1.669 63.898 62.100 0.216 0.000 1.135 11 T CB -0.771 68.179 68.868 0.136 0.000 0.869 11 T HN 0.489 nan 8.240 nan 0.000 0.466 12 A N -0.255 122.674 122.820 0.181 0.000 1.930 12 A HA 0.009 4.332 4.320 0.005 0.000 0.217 12 A C 2.056 179.639 177.584 -0.002 0.000 1.175 12 A CA 1.645 53.768 52.037 0.142 0.000 0.627 12 A CB -1.118 18.038 19.000 0.259 0.000 0.815 12 A HN 0.743 nan 8.150 nan 0.000 0.443 13 Y N -0.803 119.392 120.300 -0.175 0.000 2.049 13 Y HA -0.295 4.257 4.550 0.003 0.000 0.277 13 Y C 2.198 177.868 175.900 -0.384 0.000 1.143 13 Y CA 2.251 59.999 58.100 -0.586 0.000 1.115 13 Y CB -0.609 37.484 38.460 -0.611 0.000 0.975 13 Y HN 0.340 nan 8.280 nan 0.000 0.487 14 Y N -0.387 119.916 120.300 0.006 0.000 2.333 14 Y HA -0.208 4.346 4.550 0.007 0.000 0.290 14 Y C 2.272 178.090 175.900 -0.136 0.000 1.144 14 Y CA 1.392 59.453 58.100 -0.066 0.000 1.228 14 Y CB -0.757 37.754 38.460 0.086 0.000 0.985 14 Y HN 0.306 nan 8.280 nan 0.000 0.542 15 L N -0.055 121.182 121.223 0.022 0.000 2.027 15 L HA -0.102 4.241 4.340 0.005 0.000 0.206 15 L C 2.407 179.214 176.870 -0.105 0.000 1.074 15 L CA 1.939 56.765 54.840 -0.024 0.000 0.745 15 L CB -1.022 41.032 42.059 -0.010 0.000 0.898 15 L HN 0.103 nan 8.230 nan 0.000 0.433 16 A N -0.273 122.424 122.820 -0.206 0.000 1.908 16 A HA -0.273 4.050 4.320 0.005 0.000 0.218 16 A C 2.531 179.948 177.584 -0.278 0.000 1.181 16 A CA 1.916 53.800 52.037 -0.254 0.000 0.627 16 A CB -0.710 18.069 19.000 -0.370 0.000 0.818 16 A HN 0.527 nan 8.150 nan 0.000 0.445 17 R N -0.495 119.754 120.500 -0.419 0.000 2.081 17 R HA -0.130 4.213 4.340 0.005 0.000 0.235 17 R C 2.483 178.705 176.300 -0.130 0.000 1.131 17 R CA 1.866 57.762 56.100 -0.339 0.000 0.960 17 R CB -0.367 29.667 30.300 -0.443 0.000 0.856 17 R HN 0.502 nan 8.270 nan 0.000 0.436 18 S N -0.303 115.354 115.700 -0.071 0.000 2.348 18 S HA -0.126 4.347 4.470 0.005 0.000 0.221 18 S C 1.955 176.572 174.600 0.028 0.000 1.033 18 S CA 1.294 59.492 58.200 -0.003 0.000 1.010 18 S CB -0.065 63.144 63.200 0.016 0.000 0.891 18 S HN 0.257 nan 8.310 nan 0.000 0.442 19 M N 0.964 120.576 119.600 0.020 0.000 2.080 19 M HA 0.005 4.487 4.480 0.005 0.000 0.260 19 M C 2.045 178.435 176.300 0.150 0.000 1.068 19 M CA 1.142 56.509 55.300 0.112 0.000 1.109 19 M CB -1.700 30.906 32.600 0.010 0.000 1.342 19 M HN 0.304 nan 8.290 nan 0.000 0.405 20 L N 0.272 121.514 121.223 0.031 0.000 2.042 20 L HA -0.170 4.173 4.340 0.005 0.000 0.210 20 L C 2.768 179.638 176.870 -0.001 0.000 1.076 20 L CA 2.203 57.047 54.840 0.007 0.000 0.749 20 L CB -1.638 40.391 42.059 -0.052 0.000 0.893 20 L HN 0.505 nan 8.230 nan 0.000 0.432 21 S N -0.985 114.712 115.700 -0.004 0.000 2.423 21 S HA -0.184 4.289 4.470 0.005 0.000 0.231 21 S C 1.928 176.520 174.600 -0.013 0.000 1.014 21 S CA 0.613 58.807 58.200 -0.009 0.000 0.965 21 S CB -0.332 62.866 63.200 -0.004 0.000 0.785 21 S HN 0.328 nan 8.310 nan 0.000 0.495 22 R N 0.894 121.406 120.500 0.020 0.000 2.423 22 R HA 0.220 4.562 4.340 0.005 0.000 0.248 22 R C 0.245 176.389 176.300 -0.260 0.000 1.019 22 R CA 0.126 56.199 56.100 -0.045 0.000 1.119 22 R CB -0.373 30.008 30.300 0.135 0.000 1.176 22 R HN 0.260 nan 8.270 nan 0.000 0.526 23 K N -1.037 119.273 120.400 -0.150 0.000 3.016 23 K HA -0.224 4.098 4.320 0.005 0.000 0.262 23 K C -0.504 175.967 176.600 -0.215 0.000 1.043 23 K CA 1.334 57.519 56.287 -0.170 0.000 0.761 23 K CB -2.265 30.127 32.500 -0.179 0.000 1.230 23 K HN 0.387 nan 8.250 nan 0.000 0.485 24 Y N -0.196 120.090 120.300 -0.023 0.000 2.392 24 Y HA 0.588 5.140 4.550 0.004 0.000 0.323 24 Y C 1.610 177.496 175.900 -0.024 0.000 1.291 24 Y CA -0.237 57.850 58.100 -0.021 0.000 1.345 24 Y CB 1.043 39.489 38.460 -0.023 0.000 1.320 24 Y HN 0.214 nan 8.280 nan 0.000 0.518 25 G N 0.395 109.305 108.800 0.183 0.000 2.332 25 G HA2 0.522 4.485 3.960 0.005 0.000 0.310 25 G HA3 0.522 4.485 3.960 0.005 0.000 0.310 25 G C -1.640 173.294 174.900 0.057 0.000 1.123 25 G CA -0.438 44.713 45.100 0.085 0.000 0.873 25 G HN 0.402 nan 8.290 nan 0.000 0.460 26 V N 1.675 121.604 119.914 0.026 0.000 2.448 26 V HA 0.670 4.792 4.120 0.005 0.000 0.295 26 V C 0.303 176.398 176.094 0.001 0.000 1.025 26 V CA -0.764 61.535 62.300 -0.001 0.000 0.859 26 V CB 1.244 33.052 31.823 -0.026 0.000 0.988 26 V HN 0.879 nan 8.190 nan 0.000 0.431 27 V N 4.652 124.565 119.914 -0.000 0.000 2.334 27 V HA 0.858 4.981 4.120 0.005 0.000 0.281 27 V C 0.122 176.230 176.094 0.022 0.000 1.016 27 V CA -0.465 61.841 62.300 0.011 0.000 0.832 27 V CB 1.431 33.256 31.823 0.003 0.000 0.999 27 V HN 0.973 nan 8.190 nan 0.000 0.439 28 I N 3.664 124.267 120.570 0.055 0.000 2.325 28 I HA 0.809 4.982 4.170 0.005 0.000 0.291 28 I C 0.231 176.410 176.117 0.102 0.000 1.019 28 I CA -0.071 61.294 61.300 0.107 0.000 1.302 28 I CB 0.736 38.864 38.000 0.213 0.000 1.401 28 I HN 1.638 nan 8.210 nan 0.000 0.485 29 I N 4.587 125.205 120.570 0.080 0.000 2.405 29 I HA 0.776 4.949 4.170 0.005 0.000 0.280 29 I C -0.368 175.786 176.117 0.061 0.000 1.027 29 I CA -0.914 60.418 61.300 0.053 0.000 1.161 29 I CB 0.523 38.531 38.000 0.014 0.000 1.300 29 I HN 0.881 nan 8.210 nan 0.000 0.463 30 N N 3.991 122.731 118.700 0.067 0.000 2.240 30 N HA 0.370 5.113 4.740 0.005 0.000 0.302 30 N C 0.738 176.296 175.510 0.079 0.000 1.106 30 N CA -0.293 52.788 53.050 0.051 0.000 0.778 30 N CB 2.609 41.096 38.487 0.000 0.000 1.431 30 N HN 0.758 nan 8.380 nan 0.000 0.479 31 K N 0.592 121.024 120.400 0.054 0.000 2.426 31 K HA 0.044 4.367 4.320 0.005 0.000 0.193 31 K C -0.335 176.388 176.600 0.205 0.000 1.028 31 K CA 0.244 56.568 56.287 0.062 0.000 1.047 31 K CB 0.246 32.738 32.500 -0.013 0.000 0.821 31 K HN 0.233 nan 8.250 nan 0.000 0.513 32 D N 1.571 122.027 120.400 0.092 0.000 2.411 32 D HA 0.171 4.814 4.640 0.005 0.000 0.225 32 D C 1.312 177.501 176.300 -0.185 0.000 1.156 32 D CA -0.003 53.980 54.000 -0.027 0.000 0.874 32 D CB 1.440 42.181 40.800 -0.099 0.000 1.034 32 D HN 0.244 nan 8.370 nan 0.000 0.502 33 R N 3.888 124.157 120.500 -0.385 0.000 2.103 33 R HA -0.192 4.150 4.340 0.005 0.000 0.242 33 R C 1.630 177.708 176.300 -0.370 0.000 1.142 33 R CA 1.624 57.282 56.100 -0.737 0.000 0.960 33 R CB -1.046 28.873 30.300 -0.635 0.000 0.858 33 R HN 0.536 nan 8.270 nan 0.000 0.439 34 E N 0.331 120.385 120.200 -0.243 0.000 2.031 34 E HA -0.137 4.216 4.350 0.005 0.000 0.193 34 E C 2.176 178.651 176.600 -0.207 0.000 0.994 34 E CA 1.420 57.712 56.400 -0.180 0.000 0.800 34 E CB -0.500 29.122 29.700 -0.130 0.000 0.752 34 E HN 0.472 nan 8.360 nan 0.000 0.447 35 L N 0.683 121.744 121.223 -0.270 0.000 2.141 35 L HA -0.130 4.213 4.340 0.005 0.000 0.209 35 L C 2.409 178.916 176.870 -0.605 0.000 1.094 35 L CA 1.235 55.812 54.840 -0.438 0.000 0.763 35 L CB -0.239 41.513 42.059 -0.512 0.000 0.908 35 L HN 0.098 nan 8.230 nan 0.000 0.437 36 C N -0.092 118.958 119.300 -0.416 0.000 2.429 36 C HA -0.154 4.309 4.460 0.005 0.000 0.277 36 C C 3.101 178.029 174.990 -0.105 0.000 1.262 36 C CA 1.259 60.124 59.018 -0.256 0.000 1.733 36 C CB -1.273 26.370 27.740 -0.161 0.000 2.010 36 C HN 0.733 nan 8.230 nan 0.000 0.483 37 E N 0.469 120.596 120.200 -0.122 0.000 2.106 37 E HA -0.223 4.130 4.350 0.005 0.000 0.192 37 E C 1.920 178.525 176.600 0.009 0.000 0.984 37 E CA 1.653 58.023 56.400 -0.049 0.000 0.806 37 E CB -0.855 28.801 29.700 -0.073 0.000 0.750 37 E HN 0.736 nan 8.360 nan 0.000 0.458 38 E N -0.478 119.718 120.200 -0.006 0.000 2.058 38 E HA -0.138 4.215 4.350 0.005 0.000 0.194 38 E C 1.933 178.691 176.600 0.263 0.000 0.997 38 E CA 1.374 57.821 56.400 0.078 0.000 0.801 38 E CB -0.712 29.008 29.700 0.033 0.000 0.746 38 E HN 0.658 nan 8.360 nan 0.000 0.450 39 F N 1.227 121.193 119.950 0.026 0.000 2.051 39 F HA 0.114 4.644 4.527 0.004 0.000 0.296 39 F C 3.013 178.842 175.800 0.048 0.000 1.122 39 F CA 0.851 58.895 58.000 0.074 0.000 1.201 39 F CB -1.755 37.283 39.000 0.064 0.000 0.978 39 F HN 0.357 nan 8.300 nan 0.000 0.472 40 A N 0.203 123.170 122.820 0.246 0.000 1.929 40 A HA -0.370 3.953 4.320 0.005 0.000 0.221 40 A C 2.399 180.040 177.584 0.094 0.000 1.211 40 A CA 3.614 55.728 52.037 0.128 0.000 0.657 40 A CB -1.455 17.594 19.000 0.081 0.000 0.827 40 A HN 0.393 nan 8.150 nan 0.000 0.462 41 K N -1.474 118.983 120.400 0.094 0.000 2.062 41 K HA 0.030 4.353 4.320 0.005 0.000 0.205 41 K C 2.400 179.043 176.600 0.072 0.000 1.051 41 K CA 2.554 58.881 56.287 0.067 0.000 0.941 41 K CB -1.212 31.320 32.500 0.052 0.000 0.719 41 K HN 0.864 nan 8.250 nan 0.000 0.440 42 K N -0.216 120.249 120.400 0.109 0.000 2.029 42 K HA 0.626 4.949 4.320 0.005 0.000 0.205 42 K C 1.688 178.329 176.600 0.069 0.000 1.042 42 K CA 0.984 57.341 56.287 0.116 0.000 0.949 42 K CB -1.307 31.314 32.500 0.203 0.000 0.740 42 K HN 0.967 nan 8.250 nan 0.000 0.442 43 L N 1.278 122.522 121.223 0.034 0.000 2.349 43 L HA 0.727 5.070 4.340 0.005 0.000 0.275 43 L C 1.190 178.039 176.870 -0.036 0.000 1.115 43 L CA -0.168 54.620 54.840 -0.087 0.000 0.820 43 L CB -0.521 41.386 42.059 -0.254 0.000 1.135 43 L HN 0.709 nan 8.230 nan 0.000 0.445 44 K N 2.350 122.722 120.400 -0.048 0.000 3.165 44 K HA 0.769 5.091 4.320 0.005 0.000 0.259 44 K C 0.247 176.836 176.600 -0.019 0.000 1.282 44 K CA 0.388 56.663 56.287 -0.020 0.000 1.259 44 K CB -0.454 32.036 32.500 -0.018 0.000 1.546 44 K HN 2.144 nan 8.250 nan 0.000 0.384 45 A N -0.271 122.540 122.820 -0.016 0.000 2.392 45 A HA 0.827 5.149 4.320 0.005 0.000 0.283 45 A C 0.040 177.637 177.584 0.021 0.000 1.197 45 A CA -0.462 51.572 52.037 -0.006 0.000 0.895 45 A CB 0.860 19.843 19.000 -0.028 0.000 1.400 45 A HN 0.269 nan 8.150 nan 0.000 0.461 46 T N 0.960 115.530 114.554 0.026 0.000 2.738 46 T HA 0.505 4.858 4.350 0.005 0.000 0.298 46 T C -0.016 174.719 174.700 0.058 0.000 0.962 46 T CA 0.532 62.655 62.100 0.038 0.000 0.972 46 T CB 0.054 68.940 68.868 0.029 0.000 0.928 46 T HN 1.189 nan 8.240 nan 0.000 0.474 47 I N 1.937 122.553 120.570 0.077 0.000 2.306 47 I HA 0.820 4.993 4.170 0.005 0.000 0.288 47 I C 0.428 176.597 176.117 0.086 0.000 1.036 47 I CA -1.373 59.991 61.300 0.107 0.000 1.221 47 I CB -0.478 37.609 38.000 0.145 0.000 1.385 47 I HN 0.929 nan 8.210 nan 0.000 0.472 48 I N 5.007 125.623 120.570 0.077 0.000 2.307 48 I HA 0.556 4.729 4.170 0.005 0.000 0.289 48 I C 0.354 176.519 176.117 0.080 0.000 1.021 48 I CA -0.946 60.391 61.300 0.063 0.000 1.224 48 I CB 0.299 38.317 38.000 0.030 0.000 1.376 48 I HN 0.949 nan 8.210 nan 0.000 0.470 49 H N 5.131 124.195 119.070 -0.010 0.000 2.819 49 H HA 0.653 5.210 4.556 0.002 0.000 0.303 49 H C 0.324 175.629 175.328 -0.039 0.000 1.058 49 H CA 0.799 56.828 56.048 -0.031 0.000 1.471 49 H CB 0.862 30.601 29.762 -0.039 0.000 1.480 49 H HN 1.158 nan 8.280 nan 0.000 0.517 50 G N 3.996 112.560 108.800 -0.394 0.000 2.336 50 G HA2 -0.096 3.866 3.960 0.005 0.000 0.300 50 G HA3 -0.096 3.866 3.960 0.005 0.000 0.300 50 G C -1.602 173.168 174.900 -0.217 0.000 1.375 50 G CA -0.900 43.954 45.100 -0.410 0.000 0.885 50 G HN 0.595 nan 8.290 nan 0.000 0.599 51 D N 0.234 120.487 120.400 -0.245 0.000 2.339 51 D HA 0.401 5.044 4.640 0.005 0.000 0.256 51 D C 1.682 178.001 176.300 0.031 0.000 1.214 51 D CA 0.782 54.713 54.000 -0.115 0.000 0.877 51 D CB 1.104 41.766 40.800 -0.229 0.000 1.111 51 D HN 0.659 nan 8.370 nan 0.000 0.478 52 G N 2.424 111.259 108.800 0.058 0.000 2.470 52 G HA2 -0.250 3.713 3.960 0.005 0.000 0.220 52 G HA3 -0.250 3.713 3.960 0.005 0.000 0.220 52 G C 1.411 176.399 174.900 0.146 0.000 1.121 52 G CA 1.026 46.170 45.100 0.072 0.000 0.766 52 G HN 0.545 nan 8.290 nan 0.000 0.553 53 S N -0.389 115.459 115.700 0.247 0.000 2.522 53 S HA 0.063 4.536 4.470 0.005 0.000 0.227 53 S C 0.611 175.422 174.600 0.353 0.000 0.986 53 S CA -0.249 58.173 58.200 0.370 0.000 0.929 53 S CB -0.172 63.211 63.200 0.304 0.000 0.769 53 S HN 0.384 nan 8.310 nan 0.000 0.529 54 H N 2.024 121.174 119.070 0.133 0.000 2.800 54 H HA 0.554 5.114 4.556 0.006 0.000 0.291 54 H C 1.455 176.863 175.328 0.134 0.000 1.076 54 H CA 0.463 56.582 56.048 0.118 0.000 1.452 54 H CB 1.141 30.935 29.762 0.053 0.000 1.461 54 H HN 0.292 nan 8.280 nan 0.000 0.488 55 K N 3.107 123.652 120.400 0.242 0.000 2.089 55 K HA -0.289 4.033 4.320 0.005 0.000 0.210 55 K C 2.204 178.982 176.600 0.296 0.000 1.048 55 K CA 2.236 58.711 56.287 0.313 0.000 0.926 55 K CB -1.474 31.162 32.500 0.226 0.000 0.714 55 K HN 0.797 nan 8.250 nan 0.000 0.448 56 E N 0.008 120.335 120.200 0.212 0.000 2.038 56 E HA 0.007 4.359 4.350 0.005 0.000 0.195 56 E C 2.591 179.266 176.600 0.126 0.000 1.000 56 E CA 2.883 59.378 56.400 0.159 0.000 0.803 56 E CB -1.491 28.286 29.700 0.129 0.000 0.750 56 E HN 1.195 nan 8.360 nan 0.000 0.448 57 I N 0.391 121.026 120.570 0.108 0.000 2.163 57 I HA -0.105 4.067 4.170 0.005 0.000 0.243 57 I C 3.029 179.154 176.117 0.014 0.000 1.085 57 I CA 2.225 63.548 61.300 0.038 0.000 1.347 57 I CB -1.413 36.589 38.000 0.004 0.000 1.044 57 I HN 0.439 nan 8.210 nan 0.000 0.408 58 L N -0.456 120.760 121.223 -0.011 0.000 2.079 58 L HA -0.175 4.168 4.340 0.005 0.000 0.210 58 L C 2.862 179.673 176.870 -0.098 0.000 1.081 58 L CA 2.250 56.963 54.840 -0.211 0.000 0.752 58 L CB -1.842 39.858 42.059 -0.597 0.000 0.896 58 L HN 0.677 nan 8.230 nan 0.000 0.433 59 R N -0.667 119.936 120.500 0.172 0.000 2.092 59 R HA -0.145 4.198 4.340 0.005 0.000 0.231 59 R C 2.093 178.463 176.300 0.117 0.000 1.119 59 R CA 1.609 57.858 56.100 0.248 0.000 0.970 59 R CB -0.473 29.965 30.300 0.229 0.000 0.864 59 R HN 0.532 nan 8.270 nan 0.000 0.440 60 D N 0.632 121.076 120.400 0.072 0.000 2.144 60 D HA -0.112 4.531 4.640 0.005 0.000 0.200 60 D C 1.697 178.014 176.300 0.028 0.000 0.978 60 D CA 1.365 55.392 54.000 0.044 0.000 0.833 60 D CB -0.153 40.665 40.800 0.031 0.000 0.961 60 D HN 0.228 nan 8.370 nan 0.000 0.470 61 A N 0.509 123.332 122.820 0.005 0.000 2.121 61 A HA -0.131 4.192 4.320 0.005 0.000 0.218 61 A C 0.588 178.170 177.584 -0.003 0.000 1.154 61 A CA 0.652 52.683 52.037 -0.010 0.000 0.679 61 A CB -0.417 18.555 19.000 -0.046 0.000 0.795 61 A HN 0.290 nan 8.150 nan 0.000 0.458 62 E N -2.594 117.618 120.200 0.021 0.000 2.271 62 E HA -0.217 4.136 4.350 0.005 0.000 0.223 62 E C -0.027 176.592 176.600 0.030 0.000 1.223 62 E CA 0.195 56.627 56.400 0.052 0.000 0.704 62 E CB -2.323 27.405 29.700 0.047 0.000 1.194 62 E HN 0.873 nan 8.360 nan 0.000 0.375 63 V N 0.445 120.341 119.914 -0.029 0.000 2.450 63 V HA 0.487 4.610 4.120 0.005 0.000 0.281 63 V C 0.914 177.052 176.094 0.074 0.000 1.019 63 V CA 1.307 63.564 62.300 -0.072 0.000 1.062 63 V CB 0.761 32.394 31.823 -0.317 0.000 0.979 63 V HN 0.412 nan 8.190 nan 0.000 0.477 64 S N 3.894 119.629 115.700 0.059 0.000 2.651 64 S HA 0.680 5.153 4.470 0.005 0.000 0.291 64 S C 1.476 176.119 174.600 0.071 0.000 1.141 64 S CA -0.041 58.209 58.200 0.082 0.000 1.027 64 S CB 0.830 64.062 63.200 0.054 0.000 1.043 64 S HN 1.658 nan 8.310 nan 0.000 0.530 65 K N 1.294 121.738 120.400 0.072 0.000 2.107 65 K HA -0.177 4.146 4.320 0.005 0.000 0.211 65 K C 1.400 178.022 176.600 0.036 0.000 1.049 65 K CA 2.394 58.714 56.287 0.055 0.000 0.927 65 K CB -1.073 31.451 32.500 0.040 0.000 0.714 65 K HN 0.725 nan 8.250 nan 0.000 0.452 66 N N 0.698 119.416 118.700 0.030 0.000 2.422 66 N HA -0.017 4.726 4.740 0.005 0.000 0.181 66 N C -0.436 175.082 175.510 0.014 0.000 1.080 66 N CA 0.146 53.209 53.050 0.022 0.000 0.893 66 N CB 0.037 38.538 38.487 0.024 0.000 0.973 66 N HN 0.518 nan 8.380 nan 0.000 0.456 67 D N 0.323 120.731 120.400 0.012 0.000 2.378 67 D HA 0.032 4.675 4.640 0.005 0.000 0.238 67 D C 0.079 176.367 176.300 -0.019 0.000 1.180 67 D CA 0.204 54.202 54.000 -0.004 0.000 0.895 67 D CB 1.491 42.285 40.800 -0.010 0.000 1.192 67 D HN -0.238 nan 8.370 nan 0.000 0.438 68 V N 1.717 121.606 119.914 -0.041 0.000 2.311 68 V HA 0.408 4.531 4.120 0.005 0.000 0.275 68 V C 0.629 176.690 176.094 -0.055 0.000 1.022 68 V CA -0.795 61.473 62.300 -0.053 0.000 0.830 68 V CB 0.882 32.652 31.823 -0.087 0.000 1.012 68 V HN 0.457 nan 8.190 nan 0.000 0.452 69 V N 5.760 125.649 119.914 -0.042 0.000 2.432 69 V HA 0.646 4.769 4.120 0.005 0.000 0.271 69 V C 0.048 176.127 176.094 -0.024 0.000 1.046 69 V CA -0.117 62.159 62.300 -0.040 0.000 0.945 69 V CB 1.534 33.328 31.823 -0.048 0.000 0.992 69 V HN 0.578 nan 8.190 nan 0.000 0.471 70 V N 6.290 126.191 119.914 -0.022 0.000 2.334 70 V HA 0.383 4.506 4.120 0.005 0.000 0.281 70 V C 0.043 176.145 176.094 0.014 0.000 1.016 70 V CA -0.499 61.796 62.300 -0.008 0.000 0.832 70 V CB 1.252 33.062 31.823 -0.022 0.000 0.999 70 V HN 0.693 nan 8.190 nan 0.000 0.439 71 I N 4.716 125.306 120.570 0.033 0.000 2.304 71 I HA 0.460 4.633 4.170 0.005 0.000 0.291 71 I C 0.770 176.915 176.117 0.047 0.000 1.018 71 I CA -0.340 60.992 61.300 0.054 0.000 1.260 71 I CB 0.703 38.757 38.000 0.090 0.000 1.390 71 I HN 0.687 nan 8.210 nan 0.000 0.475 72 L N 3.605 124.858 121.223 0.049 0.000 3.014 72 L HA 0.520 4.863 4.340 0.005 0.000 0.263 72 L C 1.057 177.956 176.870 0.048 0.000 1.207 72 L CA 0.221 55.086 54.840 0.043 0.000 1.017 72 L CB -0.795 41.295 42.059 0.051 0.000 1.360 72 L HN 0.854 nan 8.230 nan 0.000 0.560 73 T N -1.095 113.492 114.554 0.056 0.000 2.918 73 T HA 0.313 4.665 4.350 0.005 0.000 0.302 73 T C -0.759 173.967 174.700 0.043 0.000 1.045 73 T CA -0.413 61.721 62.100 0.057 0.000 1.114 73 T CB 1.091 70.001 68.868 0.071 0.000 0.965 73 T HN 0.343 nan 8.240 nan 0.000 0.540 74 P HA 0.101 nan 4.420 nan 0.000 0.233 74 P C 0.383 177.702 177.300 0.033 0.000 1.167 74 P CA 0.509 63.626 63.100 0.028 0.000 0.770 74 P CB -0.114 31.602 31.700 0.027 0.000 0.837 75 R N 0.972 121.502 120.500 0.050 0.000 2.215 75 R HA 0.234 4.576 4.340 0.005 0.000 0.337 75 R C 0.633 176.995 176.300 0.103 0.000 1.010 75 R CA -0.377 55.761 56.100 0.063 0.000 0.871 75 R CB -1.006 29.327 30.300 0.055 0.000 1.134 75 R HN -0.079 nan 8.270 nan 0.000 0.477 76 D N 1.502 121.971 120.400 0.116 0.000 2.123 76 D HA -0.229 4.414 4.640 0.005 0.000 0.196 76 D C 1.906 178.380 176.300 0.290 0.000 0.992 76 D CA 1.872 56.006 54.000 0.225 0.000 0.833 76 D CB 0.257 41.180 40.800 0.205 0.000 0.954 76 D HN 0.844 nan 8.370 nan 0.000 0.455 77 E N 1.328 121.632 120.200 0.174 0.000 2.118 77 E HA -0.143 4.210 4.350 0.005 0.000 0.195 77 E C 2.191 178.874 176.600 0.139 0.000 0.992 77 E CA 0.860 57.338 56.400 0.129 0.000 0.804 77 E CB -0.653 29.090 29.700 0.071 0.000 0.741 77 E HN 0.176 nan 8.360 nan 0.000 0.458 78 V N 2.048 122.043 119.914 0.136 0.000 2.283 78 V HA -0.233 3.890 4.120 0.005 0.000 0.243 78 V C 1.972 178.202 176.094 0.227 0.000 1.039 78 V CA 1.992 64.382 62.300 0.150 0.000 1.016 78 V CB -0.862 31.024 31.823 0.104 0.000 0.650 78 V HN 0.197 nan 8.190 nan 0.000 0.449 79 N N 0.445 119.289 118.700 0.239 0.000 2.036 79 N HA -0.227 4.516 4.740 0.005 0.000 0.195 79 N C 1.707 177.391 175.510 0.291 0.000 1.037 79 N CA 1.675 54.901 53.050 0.294 0.000 0.855 79 N CB -0.557 38.140 38.487 0.350 0.000 1.033 79 N HN 0.378 nan 8.380 nan 0.000 0.423 80 L N -0.761 120.599 121.223 0.229 0.000 2.079 80 L HA -0.164 4.178 4.340 0.005 0.000 0.210 80 L C 1.983 178.834 176.870 -0.031 0.000 1.081 80 L CA 1.177 55.907 54.840 -0.183 0.000 0.752 80 L CB -0.218 41.584 42.059 -0.428 0.000 0.896 80 L HN 0.157 nan 8.230 nan 0.000 0.433 81 F N -0.322 119.608 119.950 -0.034 0.000 2.039 81 F HA -0.254 4.276 4.527 0.004 0.000 0.294 81 F C 2.493 178.296 175.800 0.006 0.000 1.130 81 F CA 1.988 59.978 58.000 -0.018 0.000 1.189 81 F CB -0.419 38.580 39.000 -0.002 0.000 0.983 81 F HN -0.159 nan 8.300 nan 0.000 0.471 82 I N 0.746 121.451 120.570 0.224 0.000 2.236 82 I HA -0.369 3.804 4.170 0.005 0.000 0.249 82 I C 2.777 178.872 176.117 -0.037 0.000 1.102 82 I CA 1.091 62.449 61.300 0.096 0.000 1.365 82 I CB -2.193 35.896 38.000 0.148 0.000 1.051 82 I HN 0.523 nan 8.210 nan 0.000 0.420 83 A N -0.778 122.034 122.820 -0.012 0.000 1.835 83 A HA -0.257 4.066 4.320 0.005 0.000 0.215 83 A C 2.190 179.715 177.584 -0.099 0.000 1.199 83 A CA 1.572 53.590 52.037 -0.031 0.000 0.615 83 A CB -0.750 18.252 19.000 0.003 0.000 0.838 83 A HN 0.544 nan 8.150 nan 0.000 0.444 84 Q N -0.664 119.036 119.800 -0.167 0.000 2.135 84 Q HA -0.158 4.185 4.340 0.005 0.000 0.204 84 Q C 2.335 178.205 176.000 -0.217 0.000 0.981 84 Q CA 1.598 57.286 55.803 -0.192 0.000 0.856 84 Q CB -1.104 27.499 28.738 -0.226 0.000 0.902 84 Q HN 0.508 nan 8.270 nan 0.000 0.425 85 L N 0.261 121.272 121.223 -0.353 0.000 2.017 85 L HA -0.125 4.218 4.340 0.005 0.000 0.208 85 L C 2.660 179.548 176.870 0.031 0.000 1.073 85 L CA 1.735 56.420 54.840 -0.258 0.000 0.745 85 L CB -1.423 40.396 42.059 -0.401 0.000 0.894 85 L HN 0.405 nan 8.230 nan 0.000 0.432 86 V N -1.876 118.025 119.914 -0.021 0.000 2.427 86 V HA -0.286 3.837 4.120 0.005 0.000 0.248 86 V C 2.431 178.574 176.094 0.081 0.000 1.051 86 V CA 3.035 65.347 62.300 0.020 0.000 1.048 86 V CB -0.465 31.312 31.823 -0.077 0.000 0.666 86 V HN 0.528 nan 8.190 nan 0.000 0.456 87 M N 0.212 119.820 119.600 0.014 0.000 2.160 87 M HA -0.043 4.440 4.480 0.005 0.000 0.264 87 M C 2.648 178.955 176.300 0.012 0.000 1.073 87 M CA 2.237 57.543 55.300 0.009 0.000 1.142 87 M CB -0.230 32.357 32.600 -0.021 0.000 1.358 87 M HN 0.550 nan 8.290 nan 0.000 0.422 88 K N -0.567 119.825 120.400 -0.013 0.000 2.099 88 K HA -0.089 4.233 4.320 0.005 0.000 0.203 88 K C 1.529 178.109 176.600 -0.034 0.000 1.047 88 K CA 1.608 57.877 56.287 -0.031 0.000 0.963 88 K CB -0.802 31.663 32.500 -0.059 0.000 0.759 88 K HN 0.244 nan 8.250 nan 0.000 0.451 89 D N -1.648 118.739 120.400 -0.021 0.000 2.333 89 D HA 0.140 4.783 4.640 0.005 0.000 0.208 89 D C 0.562 176.693 176.300 -0.282 0.000 0.984 89 D CA 0.345 54.266 54.000 -0.132 0.000 0.873 89 D CB 0.213 40.935 40.800 -0.130 0.000 0.935 89 D HN 0.408 nan 8.370 nan 0.000 0.521 90 F N -1.028 118.896 119.950 -0.044 0.000 2.746 90 F HA 0.273 4.803 4.527 0.004 0.000 0.313 90 F C 1.720 177.506 175.800 -0.024 0.000 1.095 90 F CA 0.344 58.327 58.000 -0.028 0.000 1.224 90 F CB 0.927 39.912 39.000 -0.025 0.000 1.060 90 F HN -0.041 nan 8.300 nan 0.000 0.584 91 G N 1.305 110.174 108.800 0.115 0.000 2.160 91 G HA2 -0.217 3.746 3.960 0.005 0.000 0.251 91 G HA3 -0.217 3.746 3.960 0.005 0.000 0.251 91 G C 0.153 175.090 174.900 0.062 0.000 1.008 91 G CA 0.095 45.230 45.100 0.059 0.000 0.724 91 G HN 0.622 nan 8.290 nan 0.000 0.514 92 V N -1.033 118.927 119.914 0.076 0.000 2.446 92 V HA 0.697 4.820 4.120 0.005 0.000 0.276 92 V C 1.400 177.508 176.094 0.022 0.000 1.030 92 V CA 1.728 64.052 62.300 0.042 0.000 1.033 92 V CB -0.038 31.799 31.823 0.023 0.000 0.993 92 V HN 1.103 nan 8.190 nan 0.000 0.477 93 K N 5.005 125.415 120.400 0.016 0.000 2.076 93 K HA 0.124 4.447 4.320 0.005 0.000 0.204 93 K C 1.317 177.922 176.600 0.007 0.000 1.051 93 K CA 1.126 57.419 56.287 0.010 0.000 0.949 93 K CB -0.079 32.427 32.500 0.010 0.000 0.726 93 K HN 0.810 nan 8.250 nan 0.000 0.443 94 R N 0.684 121.186 120.500 0.003 0.000 2.204 94 R HA 0.455 4.798 4.340 0.005 0.000 0.341 94 R C -1.327 174.970 176.300 -0.004 0.000 1.035 94 R CA -0.428 55.670 56.100 -0.002 0.000 0.887 94 R CB 1.389 31.682 30.300 -0.011 0.000 1.114 94 R HN 0.150 nan 8.270 nan 0.000 0.473 95 V N 4.105 124.022 119.914 0.006 0.000 2.487 95 V HA 0.335 4.458 4.120 0.005 0.000 0.298 95 V C -0.237 175.873 176.094 0.027 0.000 1.028 95 V CA -0.865 61.444 62.300 0.014 0.000 0.860 95 V CB 2.148 33.986 31.823 0.025 0.000 0.991 95 V HN 0.380 nan 8.190 nan 0.000 0.427 96 V N 3.770 123.695 119.914 0.018 0.000 2.459 96 V HA 0.697 4.820 4.120 0.005 0.000 0.295 96 V C 0.039 176.153 176.094 0.034 0.000 1.029 96 V CA -0.103 62.208 62.300 0.019 0.000 0.874 96 V CB 1.966 33.784 31.823 -0.008 0.000 0.985 96 V HN 0.901 nan 8.190 nan 0.000 0.438 97 S N 4.095 119.819 115.700 0.040 0.000 2.536 97 S HA 0.700 5.173 4.470 0.005 0.000 0.287 97 S C -0.836 173.725 174.600 -0.065 0.000 1.101 97 S CA -0.436 57.781 58.200 0.028 0.000 0.950 97 S CB 1.738 65.023 63.200 0.142 0.000 1.056 97 S HN 0.477 nan 8.310 nan 0.000 0.481 98 L N 3.123 124.305 121.223 -0.069 0.000 2.380 98 L HA 0.773 5.116 4.340 0.005 0.000 0.273 98 L C 0.670 177.390 176.870 -0.250 0.000 1.138 98 L CA 0.186 54.959 54.840 -0.112 0.000 0.832 98 L CB 0.098 42.126 42.059 -0.053 0.000 1.124 98 L HN 0.893 nan 8.230 nan 0.000 0.454 99 V N 2.464 122.198 119.914 -0.301 0.000 2.409 99 V HA 0.450 4.573 4.120 0.005 0.000 0.290 99 V C 0.576 176.544 176.094 -0.210 0.000 1.017 99 V CA -0.584 61.455 62.300 -0.434 0.000 0.841 99 V CB 1.265 32.693 31.823 -0.660 0.000 1.003 99 V HN 0.845 nan 8.190 nan 0.000 0.426 100 N N 2.173 120.789 118.700 -0.139 0.000 2.092 100 N HA -0.047 4.695 4.740 0.005 0.000 0.189 100 N C 0.728 176.210 175.510 -0.047 0.000 1.040 100 N CA 1.298 54.308 53.050 -0.066 0.000 0.845 100 N CB 0.115 38.584 38.487 -0.030 0.000 1.017 100 N HN 0.843 nan 8.380 nan 0.000 0.426 101 D N 1.068 121.448 120.400 -0.034 0.000 2.339 101 D HA 0.043 4.686 4.640 0.005 0.000 0.256 101 D C -1.595 174.694 176.300 -0.019 0.000 1.214 101 D CA -2.042 51.952 54.000 -0.010 0.000 0.877 101 D CB 1.028 41.839 40.800 0.018 0.000 1.111 101 D HN 0.103 nan 8.370 nan 0.000 0.478 102 P HA -0.139 nan 4.420 nan 0.000 0.217 102 P C 1.335 178.640 177.300 0.008 0.000 1.148 102 P CA 1.027 64.121 63.100 -0.010 0.000 0.828 102 P CB 0.115 31.814 31.700 -0.002 0.000 0.783 103 G N 0.229 109.040 108.800 0.019 0.000 2.450 103 G HA2 -0.238 3.724 3.960 0.005 0.000 0.220 103 G HA3 -0.238 3.724 3.960 0.005 0.000 0.220 103 G C 1.467 176.402 174.900 0.058 0.000 1.130 103 G CA 0.506 45.627 45.100 0.035 0.000 0.760 103 G HN 0.253 nan 8.290 nan 0.000 0.557 104 N N 0.109 118.849 118.700 0.067 0.000 2.467 104 N HA 0.059 4.802 4.740 0.005 0.000 0.184 104 N C 2.112 177.731 175.510 0.182 0.000 1.106 104 N CA 0.062 53.198 53.050 0.144 0.000 0.892 104 N CB -0.030 38.562 38.487 0.175 0.000 0.969 104 N HN 0.164 nan 8.380 nan 0.000 0.454 105 M N 0.580 120.220 119.600 0.067 0.000 2.149 105 M HA -0.120 4.363 4.480 0.005 0.000 0.261 105 M C 1.867 178.249 176.300 0.136 0.000 1.064 105 M CA 1.215 56.545 55.300 0.050 0.000 1.102 105 M CB -0.640 31.965 32.600 0.009 0.000 1.369 105 M HN 0.176 nan 8.290 nan 0.000 0.408 106 E N 0.138 120.408 120.200 0.117 0.000 2.031 106 E HA -0.163 4.190 4.350 0.005 0.000 0.193 106 E C 2.149 178.819 176.600 0.118 0.000 0.994 106 E CA 1.260 57.719 56.400 0.099 0.000 0.800 106 E CB -0.379 29.362 29.700 0.068 0.000 0.752 106 E HN 0.336 nan 8.360 nan 0.000 0.447 107 I N 0.332 120.983 120.570 0.135 0.000 2.335 107 I HA -0.234 3.939 4.170 0.005 0.000 0.251 107 I C 2.076 178.224 176.117 0.052 0.000 1.129 107 I CA 0.952 62.298 61.300 0.076 0.000 1.402 107 I CB -0.932 37.093 38.000 0.042 0.000 1.069 107 I HN 0.151 nan 8.210 nan 0.000 0.424 108 F N 1.559 121.518 119.950 0.016 0.000 2.146 108 F HA -0.047 4.482 4.527 0.004 0.000 0.298 108 F C 2.666 178.472 175.800 0.010 0.000 1.096 108 F CA 2.330 60.339 58.000 0.014 0.000 1.275 108 F CB -1.125 37.885 39.000 0.016 0.000 1.008 108 F HN 0.264 nan 8.300 nan 0.000 0.480 109 K N 0.450 120.968 120.400 0.196 0.000 2.002 109 K HA -0.163 4.160 4.320 0.005 0.000 0.209 109 K C 2.144 178.780 176.600 0.060 0.000 1.048 109 K CA 1.861 58.212 56.287 0.106 0.000 0.930 109 K CB -1.344 31.205 32.500 0.083 0.000 0.714 109 K HN 0.118 nan 8.250 nan 0.000 0.438 110 K N -0.395 120.034 120.400 0.048 0.000 2.113 110 K HA -0.061 4.262 4.320 0.005 0.000 0.208 110 K C 2.405 179.004 176.600 -0.002 0.000 1.047 110 K CA 1.741 58.039 56.287 0.019 0.000 0.928 110 K CB -0.439 32.070 32.500 0.014 0.000 0.716 110 K HN 0.525 nan 8.250 nan 0.000 0.446 111 M N -1.358 118.229 119.600 -0.021 0.000 2.562 111 M HA 0.189 4.671 4.480 0.005 0.000 0.257 111 M C 1.683 177.968 176.300 -0.025 0.000 1.099 111 M CA 1.120 56.390 55.300 -0.051 0.000 1.099 111 M CB -0.658 31.867 32.600 -0.125 0.000 1.427 111 M HN 0.532 nan 8.290 nan 0.000 0.489 112 G N 0.082 108.885 108.800 0.006 0.000 2.141 112 G HA2 -0.215 3.748 3.960 0.005 0.000 0.242 112 G HA3 -0.215 3.748 3.960 0.005 0.000 0.242 112 G C 0.281 175.200 174.900 0.031 0.000 0.982 112 G CA 0.185 45.296 45.100 0.017 0.000 0.662 112 G HN 0.691 nan 8.290 nan 0.000 0.527 113 I N 1.626 122.229 120.570 0.055 0.000 2.471 113 I HA 0.787 4.960 4.170 0.005 0.000 0.286 113 I C 1.109 177.296 176.117 0.117 0.000 1.079 113 I CA 0.361 61.721 61.300 0.100 0.000 1.398 113 I CB 0.427 38.538 38.000 0.185 0.000 1.403 113 I HN 1.139 nan 8.210 nan 0.000 0.530 114 T N 3.036 117.637 114.554 0.078 0.000 2.869 114 T HA 0.589 4.942 4.350 0.005 0.000 0.295 114 T C 0.245 174.979 174.700 0.057 0.000 0.987 114 T CA 0.331 62.466 62.100 0.058 0.000 1.109 114 T CB 0.492 69.379 68.868 0.031 0.000 0.932 114 T HN 1.682 nan 8.240 nan 0.000 0.518 115 T N 0.841 115.417 114.554 0.037 0.000 2.856 115 T HA 0.593 4.946 4.350 0.005 0.000 0.283 115 T C -0.056 174.634 174.700 -0.017 0.000 1.008 115 T CA -0.917 61.181 62.100 -0.005 0.000 0.997 115 T CB 1.144 69.988 68.868 -0.040 0.000 0.992 115 T HN 0.657 nan 8.240 nan 0.000 0.454 116 V N 2.472 122.366 119.914 -0.033 0.000 2.715 116 V HA 0.463 4.585 4.120 0.005 0.000 0.299 116 V C 1.702 177.777 176.094 -0.030 0.000 1.054 116 V CA -0.522 61.763 62.300 -0.025 0.000 1.077 116 V CB -0.401 31.406 31.823 -0.026 0.000 0.972 116 V HN 1.166 nan 8.190 nan 0.000 0.484 117 L N 3.566 124.781 121.223 -0.014 0.000 2.615 117 L HA 0.088 4.431 4.340 0.005 0.000 0.284 117 L C 0.958 177.815 176.870 -0.021 0.000 1.237 117 L CA 0.444 55.279 54.840 -0.010 0.000 0.905 117 L CB -0.727 41.336 42.059 0.006 0.000 1.149 117 L HN 0.999 nan 8.230 nan 0.000 0.499 118 N N 2.624 121.308 118.700 -0.027 0.000 2.447 118 N HA 0.280 5.023 4.740 0.005 0.000 0.263 118 N C 1.251 176.747 175.510 -0.022 0.000 1.226 118 N CA 0.625 53.653 53.050 -0.036 0.000 0.906 118 N CB 1.349 39.813 38.487 -0.037 0.000 1.060 118 N HN 0.965 nan 8.380 nan 0.000 0.468 119 L N 3.676 124.885 121.223 -0.023 0.000 1.976 119 L HA -0.172 4.171 4.340 0.005 0.000 0.209 119 L C 2.755 179.619 176.870 -0.010 0.000 1.071 119 L CA 2.764 57.596 54.840 -0.013 0.000 0.746 119 L CB -2.172 39.881 42.059 -0.011 0.000 0.890 119 L HN 0.871 nan 8.230 nan 0.000 0.432 120 T N -2.520 112.027 114.554 -0.012 0.000 2.849 120 T HA -0.240 4.113 4.350 0.005 0.000 0.270 120 T C 1.924 176.621 174.700 -0.004 0.000 1.066 120 T CA 2.570 64.666 62.100 -0.007 0.000 1.130 120 T CB -0.805 68.059 68.868 -0.006 0.000 0.864 120 T HN 0.694 nan 8.240 nan 0.000 0.481 121 T N 1.821 116.371 114.554 -0.006 0.000 2.701 121 T HA 0.056 4.409 4.350 0.005 0.000 0.263 121 T C 2.554 177.253 174.700 -0.001 0.000 1.040 121 T CA 1.971 64.069 62.100 -0.002 0.000 1.147 121 T CB -1.125 67.742 68.868 -0.002 0.000 0.865 121 T HN 0.538 nan 8.240 nan 0.000 0.426 122 L N 1.834 123.056 121.223 -0.003 0.000 1.990 122 L HA 0.067 4.410 4.340 0.005 0.000 0.213 122 L C 3.227 180.094 176.870 -0.005 0.000 1.072 122 L CA 2.701 57.539 54.840 -0.003 0.000 0.755 122 L CB -2.306 39.752 42.059 -0.002 0.000 0.889 122 L HN 0.538 nan 8.230 nan 0.000 0.432 123 I N -0.806 119.761 120.570 -0.005 0.000 2.151 123 I HA -0.313 3.860 4.170 0.005 0.000 0.243 123 I C 2.745 178.860 176.117 -0.004 0.000 1.080 123 I CA 3.311 64.608 61.300 -0.005 0.000 1.339 123 I CB -1.929 36.069 38.000 -0.005 0.000 1.039 123 I HN 0.583 nan 8.210 nan 0.000 0.409 124 T N 0.728 115.282 114.554 0.000 0.000 2.746 124 T HA -0.174 4.179 4.350 0.005 0.000 0.267 124 T C 1.926 176.631 174.700 0.008 0.000 1.039 124 T CA 1.663 63.766 62.100 0.006 0.000 1.142 124 T CB -0.549 68.325 68.868 0.009 0.000 0.866 124 T HN 0.733 nan 8.240 nan 0.000 0.444 125 N N 0.984 119.685 118.700 0.003 0.000 2.166 125 N HA -0.063 4.680 4.740 0.005 0.000 0.186 125 N C 2.058 177.565 175.510 -0.004 0.000 1.019 125 N CA 1.378 54.428 53.050 -0.000 0.000 0.856 125 N CB -0.689 37.791 38.487 -0.010 0.000 0.993 125 N HN 0.417 nan 8.380 nan 0.000 0.426 126 T N 1.023 115.572 114.554 -0.009 0.000 2.770 126 T HA -0.008 4.345 4.350 0.005 0.000 0.263 126 T C 2.384 177.075 174.700 -0.014 0.000 1.039 126 T CA 1.392 63.483 62.100 -0.014 0.000 1.142 126 T CB -0.731 68.129 68.868 -0.015 0.000 0.868 126 T HN 0.210 nan 8.240 nan 0.000 0.435 127 V N 1.578 121.484 119.914 -0.012 0.000 2.295 127 V HA -0.125 3.997 4.120 0.005 0.000 0.246 127 V C 2.289 178.371 176.094 -0.020 0.000 1.049 127 V CA 2.575 64.862 62.300 -0.020 0.000 1.024 127 V CB -0.731 31.082 31.823 -0.017 0.000 0.648 127 V HN 0.451 nan 8.190 nan 0.000 0.447 128 E N 0.011 120.218 120.200 0.013 0.000 2.204 128 E HA -0.095 4.258 4.350 0.005 0.000 0.195 128 E C 2.223 178.866 176.600 0.073 0.000 0.990 128 E CA 1.107 57.544 56.400 0.063 0.000 0.821 128 E CB -0.086 29.676 29.700 0.104 0.000 0.750 128 E HN 0.738 nan 8.360 nan 0.000 0.477 129 A N 0.957 123.796 122.820 0.032 0.000 1.930 129 A HA -0.119 4.203 4.320 0.005 0.000 0.217 129 A C 2.485 180.067 177.584 -0.002 0.000 1.175 129 A CA 1.710 53.761 52.037 0.023 0.000 0.627 129 A CB -1.026 17.972 19.000 -0.003 0.000 0.815 129 A HN 0.314 nan 8.150 nan 0.000 0.443 130 L N -0.506 120.697 121.223 -0.034 0.000 2.109 130 L HA 0.188 4.531 4.340 0.005 0.000 0.207 130 L C 2.975 179.772 176.870 -0.121 0.000 1.086 130 L CA 2.388 57.191 54.840 -0.061 0.000 0.760 130 L CB -2.107 39.917 42.059 -0.058 0.000 0.910 130 L HN 0.702 nan 8.230 nan 0.000 0.437 131 I N -1.766 118.686 120.570 -0.197 0.000 2.202 131 I HA 0.169 4.342 4.170 0.005 0.000 0.242 131 I C 1.486 177.220 176.117 -0.640 0.000 1.091 131 I CA 1.215 62.241 61.300 -0.456 0.000 1.368 131 I CB -0.856 36.783 38.000 -0.602 0.000 1.058 131 I HN 0.447 nan 8.210 nan 0.000 0.410 132 F N 1.534 121.475 119.950 -0.014 0.000 2.451 132 F HA 0.462 4.992 4.527 0.005 0.000 0.367 132 F C -1.601 174.188 175.800 -0.018 0.000 1.100 132 F CA -2.622 55.369 58.000 -0.015 0.000 1.171 132 F CB 0.907 39.898 39.000 -0.014 0.000 1.405 132 F HN 0.059 nan 8.300 nan 0.000 0.482 133 P HA 0.013 nan 4.420 nan 0.000 0.227 133 P C 0.586 177.919 177.300 0.054 0.000 1.161 133 P CA 1.077 64.209 63.100 0.053 0.000 0.788 133 P CB 0.090 31.801 31.700 0.018 0.000 0.822 134 D N -0.818 119.628 120.400 0.076 0.000 2.894 134 D HA 0.473 5.116 4.640 0.005 0.000 0.248 134 D C 0.304 176.628 176.300 0.040 0.000 1.291 134 D CA 0.118 54.148 54.000 0.049 0.000 0.840 134 D CB -0.432 40.395 40.800 0.044 0.000 1.044 134 D HN 0.371 nan 8.370 nan 0.000 0.484 135 E N -1.715 118.510 120.200 0.040 0.000 2.343 135 E HA 0.601 4.954 4.350 0.005 0.000 0.278 135 E C -0.111 176.490 176.600 0.000 0.000 0.910 135 E CA -0.571 55.834 56.400 0.008 0.000 0.757 135 E CB 0.328 30.019 29.700 -0.016 0.000 1.218 135 E HN 1.294 nan 8.360 nan 0.000 0.435 136 F N 1.121 121.061 119.950 -0.017 0.000 2.452 136 F HA 0.529 5.058 4.527 0.005 0.000 0.358 136 F C 1.042 176.823 175.800 -0.031 0.000 1.141 136 F CA 0.221 58.205 58.000 -0.027 0.000 1.004 136 F CB -1.328 nan 39.000 nan 0.000 1.046 136 F HN 1.184 nan 8.300 nan 0.000 0.575 137 S N 2.637 118.315 115.700 -0.037 0.000 2.480 137 S HA 0.696 5.169 4.470 0.005 0.000 0.286 137 S C 0.655 175.206 174.600 -0.081 0.000 1.180 137 S CA -0.148 58.030 58.200 -0.037 0.000 1.075 137 S CB 0.213 63.403 63.200 -0.018 0.000 0.996 137 S HN 2.113 nan 8.310 nan 0.000 0.487 138 S N 1.136 116.797 115.700 -0.065 0.000 2.531 138 S HA 0.649 5.122 4.470 0.005 0.000 0.279 138 S C 1.102 175.637 174.600 -0.109 0.000 1.305 138 S CA -0.026 58.123 58.200 -0.085 0.000 1.058 138 S CB -0.596 nan 63.200 nan 0.000 0.899 138 S HN 1.668 nan 8.310 nan 0.000 0.493 139 I N 1.829 122.283 120.570 -0.193 0.000 5.431 139 I HA 0.720 4.893 4.170 0.005 0.000 0.200 139 I C 1.222 177.322 176.117 -0.029 0.000 0.934 139 I CA 0.831 62.029 61.300 -0.170 0.000 1.515 139 I CB -1.258 nan 38.000 nan 0.000 1.349 139 I HN 1.193 nan 8.210 nan 0.000 0.438 140 I N 1.758 122.368 120.570 0.067 0.000 2.339 140 I HA 0.708 4.881 4.170 0.005 0.000 0.290 140 I C -2.412 173.793 176.117 0.147 0.000 0.994 140 I CA -2.351 59.011 61.300 0.103 0.000 1.191 140 I CB 0.387 nan 38.000 nan 0.000 1.343 140 I HN 0.615 nan 8.210 nan 0.000 0.458 141 P HA 0.444 nan 4.420 nan 0.000 0.267 141 P C 0.619 177.968 177.300 0.080 0.000 1.209 141 P CA 0.376 63.530 63.100 0.089 0.000 0.763 141 P CB 0.679 32.410 31.700 0.053 0.000 0.816 142 L N 4.318 125.591 121.223 0.084 0.000 2.606 142 L HA 0.179 4.522 4.340 0.005 0.000 0.148 142 L C 1.172 178.060 176.870 0.029 0.000 1.534 142 L CA 0.226 55.091 54.840 0.042 0.000 2.847 142 L CB -1.395 40.675 42.059 0.018 0.000 2.929 142 L HN 0.361 nan 8.230 nan 0.000 0.814 143 E N 0.804 121.014 120.200 0.017 0.000 2.390 143 E HA 0.427 4.780 4.350 0.005 0.000 0.261 143 E C 0.473 177.086 176.600 0.021 0.000 1.076 143 E CA 0.237 56.646 56.400 0.015 0.000 0.905 143 E CB -0.115 29.590 29.700 0.008 0.000 0.984 143 E HN 0.783 nan 8.360 nan 0.000 0.427 144 Q N 0.782 120.594 119.800 0.021 0.000 2.317 144 Q HA 0.354 4.697 4.340 0.005 0.000 0.286 144 Q C 1.047 177.059 176.000 0.020 0.000 1.198 144 Q CA 0.577 56.393 55.803 0.022 0.000 0.973 144 Q CB -0.953 27.798 28.738 0.022 0.000 1.207 144 Q HN 0.850 nan 8.270 nan 0.000 0.416 145 G N -1.236 107.578 108.800 0.023 0.000 2.175 145 G HA2 0.317 4.280 3.960 0.005 0.000 0.182 145 G HA3 0.317 4.280 3.960 0.005 0.000 0.182 145 G C 0.201 175.116 174.900 0.024 0.000 1.003 145 G CA -0.123 44.990 45.100 0.021 0.000 0.666 145 G HN 2.221 nan 8.290 nan 0.000 0.506 146 I N -0.716 119.872 120.570 0.030 0.000 2.531 146 I HA 0.976 5.149 4.170 0.005 0.000 0.283 146 I C -0.131 176.023 176.117 0.061 0.000 1.083 146 I CA 0.163 61.486 61.300 0.039 0.000 1.071 146 I CB 0.697 38.714 38.000 0.028 0.000 1.210 146 I HN 1.196 nan 8.210 nan 0.000 0.450 147 E N 3.681 123.925 120.200 0.073 0.000 2.248 147 E HA 0.786 5.138 4.350 0.005 0.000 0.272 147 E C -0.924 175.785 176.600 0.182 0.000 1.008 147 E CA -0.618 55.842 56.400 0.100 0.000 0.856 147 E CB 1.987 31.724 29.700 0.061 0.000 1.120 147 E HN 1.642 nan 8.360 nan 0.000 0.397 148 F N 2.153 122.105 119.950 0.004 0.000 2.307 148 F HA 0.578 5.107 4.527 0.004 0.000 0.369 148 F C -0.052 175.751 175.800 0.005 0.000 1.076 148 F CA -1.471 56.531 58.000 0.004 0.000 1.149 148 F CB -0.035 38.967 39.000 0.004 0.000 1.410 148 F HN 0.717 nan 8.300 nan 0.000 0.481 149 L N 2.308 123.448 121.223 -0.137 0.000 2.448 149 L HA 0.949 5.292 4.340 0.005 0.000 0.258 149 L C 0.267 176.928 176.870 -0.348 0.000 1.104 149 L CA -0.107 54.593 54.840 -0.233 0.000 0.800 149 L CB 0.397 42.408 42.059 -0.080 0.000 1.241 149 L HN 0.959 nan 8.230 nan 0.000 0.472 150 S N -1.333 114.225 115.700 -0.237 0.000 2.543 150 S HA 1.011 5.484 4.470 0.005 0.000 0.271 150 S C -0.482 174.064 174.600 -0.090 0.000 1.148 150 S CA 0.139 58.232 58.200 -0.179 0.000 0.914 150 S CB 0.667 63.728 63.200 -0.232 0.000 1.096 150 S HN 2.585 nan 8.310 nan 0.000 0.471 157 S N 0.623 116.325 115.700 0.003 0.000 2.610 157 S HA 0.576 5.049 4.470 0.005 0.000 0.273 157 S C -1.195 173.406 174.600 0.002 0.000 1.274 157 S CA -0.126 58.075 58.200 0.003 0.000 1.023 157 S CB 1.791 64.993 63.200 0.003 0.000 0.962 157 S HN 0.220 nan 8.310 nan 0.000 0.523 158 P HA 0.031 nan 4.420 nan 0.000 0.219 158 P C 1.746 179.048 177.300 0.002 0.000 1.150 158 P CA 1.111 64.212 63.100 0.001 0.000 0.814 158 P CB -0.515 31.185 31.700 0.000 0.000 0.787 159 V N 0.981 120.896 119.914 0.002 0.000 2.626 159 V HA 0.005 4.128 4.120 0.005 0.000 0.252 159 V C 1.741 177.837 176.094 0.004 0.000 1.067 159 V CA 1.864 64.166 62.300 0.003 0.000 1.081 159 V CB -1.582 30.243 31.823 0.004 0.000 0.686 159 V HN 0.081 nan 8.190 nan 0.000 0.468 160 V N 0.455 120.371 119.914 0.004 0.000 2.599 160 V HA 0.505 4.628 4.120 0.005 0.000 0.300 160 V C 1.555 177.652 176.094 0.004 0.000 1.034 160 V CA 0.568 62.870 62.300 0.004 0.000 1.115 160 V CB -0.425 31.401 31.823 0.004 0.000 0.934 160 V HN 1.862 nan 8.190 nan 0.000 0.485 161 G N 2.070 110.872 108.800 0.004 0.000 2.137 161 G HA2 0.217 4.180 3.960 0.005 0.000 0.237 161 G HA3 0.217 4.180 3.960 0.005 0.000 0.237 161 G C 0.182 175.085 174.900 0.004 0.000 1.002 161 G CA 0.795 45.897 45.100 0.004 0.000 0.702 161 G HN 2.184 nan 8.290 nan 0.000 0.515 162 K N -0.753 119.649 120.400 0.004 0.000 2.259 162 K HA 0.993 5.316 4.320 0.005 0.000 0.252 162 K C 0.118 176.721 176.600 0.005 0.000 0.936 162 K CA 0.545 56.835 56.287 0.004 0.000 0.810 162 K CB 0.924 33.427 32.500 0.004 0.000 1.143 162 K HN 1.586 nan 8.250 nan 0.000 0.427 163 K N 0.519 120.922 120.400 0.005 0.000 2.326 163 K HA 0.640 4.962 4.320 0.005 0.000 0.275 163 K C 1.600 178.204 176.600 0.006 0.000 1.018 163 K CA 0.294 56.584 56.287 0.005 0.000 0.962 163 K CB 0.065 32.568 32.500 0.005 0.000 0.953 163 K HN 1.726 nan 8.250 nan 0.000 0.475 164 L N 1.676 122.903 121.223 0.007 0.000 2.191 164 L HA 0.006 4.349 4.340 0.005 0.000 0.212 164 L C 2.807 179.682 176.870 0.008 0.000 1.103 164 L CA 2.940 57.785 54.840 0.009 0.000 0.769 164 L CB -2.197 39.869 42.059 0.010 0.000 0.908 164 L HN 1.043 nan 8.230 nan 0.000 0.438 165 K N 0.073 120.476 120.400 0.006 0.000 2.062 165 K HA -0.045 4.277 4.320 0.005 0.000 0.205 165 K C 2.119 178.722 176.600 0.005 0.000 1.051 165 K CA 2.035 58.325 56.287 0.005 0.000 0.941 165 K CB -1.930 30.572 32.500 0.005 0.000 0.719 165 K HN 0.866 nan 8.250 nan 0.000 0.440 166 D N -0.311 120.092 120.400 0.005 0.000 2.269 166 D HA 0.389 5.032 4.640 0.005 0.000 0.208 166 D C 1.258 177.561 176.300 0.004 0.000 0.963 166 D CA 1.005 55.008 54.000 0.004 0.000 0.864 166 D CB -0.938 39.864 40.800 0.004 0.000 0.936 166 D HN 0.787 nan 8.370 nan 0.000 0.505 167 L N 1.008 122.235 121.223 0.005 0.000 2.477 167 L HA 0.548 4.891 4.340 0.005 0.000 0.272 167 L C -1.988 174.885 176.870 0.006 0.000 1.157 167 L CA -1.159 53.685 54.840 0.006 0.000 0.889 167 L CB -0.156 41.907 42.059 0.007 0.000 1.158 167 L HN 0.181 nan 8.230 nan 0.000 0.473 168 P HA 0.558 nan 4.420 nan 0.000 0.241 168 P C -0.217 177.086 177.300 0.006 0.000 1.780 168 P CA -0.094 63.009 63.100 0.005 0.000 1.111 168 P CB 0.263 31.965 31.700 0.003 0.000 1.852 169 L N 4.172 125.399 121.223 0.007 0.000 2.375 169 L HA 0.692 5.035 4.340 0.005 0.000 0.271 169 L C -1.722 175.153 176.870 0.008 0.000 1.107 169 L CA -2.025 52.820 54.840 0.009 0.000 0.806 169 L CB -0.935 41.131 42.059 0.012 0.000 1.146 169 L HN 0.163 nan 8.230 nan 0.000 0.447 170 P HA 0.467 nan 4.420 nan 0.000 0.271 170 P C 1.334 178.639 177.300 0.009 0.000 1.233 170 P CA 0.461 63.566 63.100 0.008 0.000 0.789 170 P CB 0.380 32.084 31.700 0.008 0.000 0.951 171 R N 0.791 121.296 120.500 0.007 0.000 2.091 171 R HA -0.087 4.256 4.340 0.005 0.000 0.238 171 R C 1.624 177.929 176.300 0.008 0.000 1.136 171 R CA 2.548 58.652 56.100 0.007 0.000 0.959 171 R CB -2.141 28.162 30.300 0.005 0.000 0.856 171 R HN 0.751 nan 8.270 nan 0.000 0.437 172 D N 0.490 120.896 120.400 0.009 0.000 2.561 172 D HA 0.385 5.027 4.640 0.005 0.000 0.232 172 D C 0.446 176.756 176.300 0.016 0.000 1.198 172 D CA 0.414 54.420 54.000 0.011 0.000 0.826 172 D CB -0.297 40.510 40.800 0.011 0.000 0.992 172 D HN 0.750 nan 8.370 nan 0.000 0.490 173 S N -1.010 114.700 115.700 0.017 0.000 2.513 173 S HA 0.748 5.220 4.470 0.005 0.000 0.299 173 S C -0.642 173.972 174.600 0.024 0.000 1.087 173 S CA -0.563 57.652 58.200 0.025 0.000 1.012 173 S CB 1.832 65.046 63.200 0.024 0.000 1.044 173 S HN 0.578 nan 8.310 nan 0.000 0.485 174 I N 0.376 120.966 120.570 0.033 0.000 2.478 174 I HA 0.682 4.855 4.170 0.005 0.000 0.287 174 I C 0.570 176.715 176.117 0.047 0.000 1.042 174 I CA -1.103 60.215 61.300 0.030 0.000 1.067 174 I CB 0.322 38.331 38.000 0.016 0.000 1.233 174 I HN 1.021 nan 8.210 nan 0.000 0.431 175 I N 2.547 123.142 120.570 0.041 0.000 2.349 175 I HA 0.742 4.915 4.170 0.005 0.000 0.302 175 I C 1.638 177.785 176.117 0.052 0.000 1.180 175 I CA 0.416 61.747 61.300 0.051 0.000 1.405 175 I CB -0.440 37.581 38.000 0.036 0.000 1.474 175 I HN 1.101 nan 8.210 nan 0.000 0.632 176 A N 3.827 126.691 122.820 0.074 0.000 1.877 176 A HA 0.492 4.815 4.320 0.005 0.000 0.216 176 A C 1.519 179.132 177.584 0.048 0.000 1.186 176 A CA 1.680 53.746 52.037 0.049 0.000 0.620 176 A CB -0.078 18.947 19.000 0.041 0.000 0.822 176 A HN 2.436 nan 8.150 nan 0.000 0.443 177 A N -2.628 120.239 122.820 0.078 0.000 2.513 177 A HA 0.595 4.918 4.320 0.005 0.000 0.296 177 A C -0.551 177.070 177.584 0.062 0.000 1.052 177 A CA 0.113 52.187 52.037 0.062 0.000 0.714 177 A CB 0.293 19.333 19.000 0.067 0.000 1.279 177 A HN 1.607 nan 8.150 nan 0.000 0.397 178 I N 0.475 121.070 120.570 0.041 0.000 2.428 178 I HA 0.856 5.029 4.170 0.005 0.000 0.296 178 I C 0.280 176.414 176.117 0.029 0.000 0.985 178 I CA -0.259 61.061 61.300 0.033 0.000 1.260 178 I CB 0.974 38.988 38.000 0.023 0.000 1.389 178 I HN 1.806 nan 8.210 nan 0.000 0.484 179 V N 4.460 124.389 119.914 0.025 0.000 2.327 179 V HA 0.797 4.920 4.120 0.005 0.000 0.272 179 V C 0.430 176.532 176.094 0.014 0.000 1.019 179 V CA -0.575 61.738 62.300 0.021 0.000 0.814 179 V CB 0.681 32.519 31.823 0.024 0.000 1.040 179 V HN 1.515 nan 8.190 nan 0.000 0.440 180 R N 3.638 124.145 120.500 0.012 0.000 2.248 180 R HA 0.593 4.936 4.340 0.005 0.000 0.337 180 R C 1.175 177.479 176.300 0.008 0.000 1.106 180 R CA 0.221 56.327 56.100 0.009 0.000 0.959 180 R CB 0.202 30.507 30.300 0.009 0.000 1.075 180 R HN 2.615 nan 8.270 nan 0.000 0.480 181 G N 0.848 109.652 108.800 0.006 0.000 2.338 181 G HA2 0.168 4.130 3.960 0.005 0.000 0.296 181 G HA3 0.168 4.130 3.960 0.005 0.000 0.296 181 G C 1.270 176.173 174.900 0.005 0.000 1.040 181 G CA 0.915 46.018 45.100 0.005 0.000 1.004 181 G HN 2.439 nan 8.290 nan 0.000 0.509 182 G N -3.059 105.745 108.800 0.007 0.000 2.198 182 G HA2 0.096 4.059 3.960 0.005 0.000 0.257 182 G HA3 0.096 4.059 3.960 0.005 0.000 0.257 182 G C 0.136 175.041 174.900 0.009 0.000 1.042 182 G CA 0.474 45.578 45.100 0.008 0.000 0.791 182 G HN 1.810 nan 8.290 nan 0.000 0.502 183 V N -0.917 119.004 119.914 0.010 0.000 2.623 183 V HA 0.820 4.942 4.120 0.005 0.000 0.304 183 V C 0.775 176.878 176.094 0.014 0.000 1.054 183 V CA -0.566 61.740 62.300 0.011 0.000 0.882 183 V CB 1.481 33.309 31.823 0.008 0.000 1.002 183 V HN 1.276 nan 8.190 nan 0.000 0.424 184 L N 3.552 124.784 121.223 0.015 0.000 2.410 184 L HA 0.878 5.221 4.340 0.005 0.000 0.273 184 L C 0.229 177.108 176.870 0.015 0.000 1.144 184 L CA 0.251 55.102 54.840 0.018 0.000 0.863 184 L CB 0.111 42.182 42.059 0.019 0.000 1.140 184 L HN 1.193 nan 8.230 nan 0.000 0.463 185 V N 3.154 123.079 119.914 0.017 0.000 2.378 185 V HA 0.762 4.885 4.120 0.005 0.000 0.288 185 V C 0.429 176.532 176.094 0.016 0.000 1.016 185 V CA -0.400 61.908 62.300 0.014 0.000 0.840 185 V CB 1.170 33.001 31.823 0.014 0.000 0.994 185 V HN 1.975 nan 8.190 nan 0.000 0.431 186 V N 6.134 126.056 119.914 0.012 0.000 2.421 186 V HA 0.537 4.660 4.120 0.005 0.000 0.271 186 V C -1.153 174.947 176.094 0.011 0.000 1.031 186 V CA -1.549 60.757 62.300 0.011 0.000 1.032 186 V CB 0.518 32.345 31.823 0.007 0.000 1.009 186 V HN 0.777 nan 8.190 nan 0.000 0.477 187 P HA 0.446 nan 4.420 nan 0.000 0.267 187 P C 0.020 177.326 177.300 0.009 0.000 1.328 187 P CA 0.347 63.455 63.100 0.013 0.000 0.990 187 P CB -0.019 31.691 31.700 0.017 0.000 1.168 188 R N 1.827 122.332 120.500 0.008 0.000 2.574 188 R HA 0.502 4.845 4.340 0.005 0.000 0.266 188 R C 1.850 178.154 176.300 0.006 0.000 1.157 188 R CA 0.203 56.306 56.100 0.006 0.000 1.187 188 R CB -1.220 29.083 30.300 0.005 0.000 1.179 188 R HN 0.428 nan 8.270 nan 0.000 0.600 189 G N -1.043 107.760 108.800 0.005 0.000 2.433 189 G HA2 -0.127 3.835 3.960 0.005 0.000 0.216 189 G HA3 -0.127 3.835 3.960 0.005 0.000 0.216 189 G C 1.452 176.355 174.900 0.005 0.000 1.186 189 G CA 1.470 46.573 45.100 0.005 0.000 0.779 189 G HN 1.024 nan 8.290 nan 0.000 0.543 190 D N 0.158 120.561 120.400 0.005 0.000 2.358 190 D HA 0.422 5.065 4.640 0.005 0.000 0.241 190 D C 1.246 177.549 176.300 0.005 0.000 1.094 190 D CA 1.089 55.092 54.000 0.004 0.000 0.907 190 D CB -1.133 39.669 40.800 0.004 0.000 0.893 190 D HN 0.675 nan 8.370 nan 0.000 0.528 191 T N -0.393 114.165 114.554 0.006 0.000 2.870 191 T HA 0.545 4.898 4.350 0.005 0.000 0.300 191 T C 0.282 174.986 174.700 0.007 0.000 0.989 191 T CA 0.535 62.639 62.100 0.007 0.000 1.139 191 T CB 0.098 68.972 68.868 0.009 0.000 0.920 191 T HN 0.659 nan 8.240 nan 0.000 0.537 192 E N 0.874 121.078 120.200 0.007 0.000 2.171 192 E HA 0.722 5.075 4.350 0.005 0.000 0.271 192 E C -0.013 176.591 176.600 0.007 0.000 0.916 192 E CA -0.317 56.087 56.400 0.006 0.000 0.774 192 E CB 0.798 30.501 29.700 0.005 0.000 1.128 192 E HN 1.494 nan 8.360 nan 0.000 0.403 193 I N 0.238 120.813 120.570 0.007 0.000 2.581 193 I HA 0.869 5.042 4.170 0.005 0.000 0.288 193 I C 0.668 176.788 176.117 0.006 0.000 1.047 193 I CA -0.086 61.218 61.300 0.007 0.000 1.374 193 I CB 0.264 38.269 38.000 0.008 0.000 1.423 193 I HN 1.455 nan 8.210 nan 0.000 0.549 194 L N 3.442 124.669 121.223 0.006 0.000 2.301 194 L HA 1.047 5.390 4.340 0.005 0.000 0.264 194 L C 0.899 177.772 176.870 0.005 0.000 1.016 194 L CA -0.497 54.346 54.840 0.005 0.000 0.821 194 L CB 0.485 42.547 42.059 0.005 0.000 1.346 194 L HN 2.041 nan 8.230 nan 0.000 0.429 198 K N 0.558 120.962 120.400 0.007 0.000 2.268 198 K HA 0.796 5.119 4.320 0.005 0.000 0.276 198 K C -0.039 176.567 176.600 0.011 0.000 1.080 198 K CA -0.397 55.893 56.287 0.004 0.000 0.910 198 K CB 0.459 32.959 32.500 0.000 0.000 1.163 198 K HN 0.686 nan 8.250 nan 0.000 0.465 199 L N 1.292 122.521 121.223 0.010 0.000 2.265 199 L HA 0.811 5.153 4.340 0.005 0.000 0.289 199 L C 0.471 177.355 176.870 0.023 0.000 1.033 199 L CA -1.026 53.828 54.840 0.023 0.000 0.814 199 L CB -0.462 41.609 42.059 0.021 0.000 1.203 199 L HN 1.187 nan 8.230 nan 0.000 0.423 200 Y N 1.451 121.788 120.300 0.062 0.000 2.304 200 Y HA 0.764 5.317 4.550 0.005 0.000 0.328 200 Y C 0.305 176.315 175.900 0.184 0.000 1.123 200 Y CA -0.661 57.500 58.100 0.101 0.000 1.218 200 Y CB 0.678 39.287 38.460 0.248 0.000 1.207 200 Y HN 2.107 nan 8.280 nan 0.000 0.495 201 V N 2.581 122.605 119.914 0.183 0.000 2.709 201 V HA 0.732 4.855 4.120 0.005 0.000 0.308 201 V C -0.541 175.747 176.094 0.322 0.000 1.062 201 V CA -1.292 61.122 62.300 0.191 0.000 0.901 201 V CB 1.679 33.552 31.823 0.084 0.000 1.003 201 V HN 1.005 nan 8.190 nan 0.000 0.425 202 I N 4.639 125.354 120.570 0.241 0.000 2.339 202 I HA 0.783 4.956 4.170 0.005 0.000 0.290 202 I C -0.153 176.027 176.117 0.105 0.000 0.994 202 I CA -1.054 60.365 61.300 0.199 0.000 1.191 202 I CB 0.807 38.841 38.000 0.056 0.000 1.343 202 I HN 0.920 nan 8.210 nan 0.000 0.458 203 V N 5.073 125.044 119.914 0.096 0.000 2.888 203 V HA 0.660 4.783 4.120 0.005 0.000 0.309 203 V C 0.224 176.347 176.094 0.047 0.000 1.114 203 V CA -0.355 61.979 62.300 0.057 0.000 0.940 203 V CB 2.977 34.828 31.823 0.046 0.000 1.021 203 V HN 1.094 nan 8.190 nan 0.000 0.426 204 S N 5.024 120.743 115.700 0.032 0.000 2.564 204 S HA 0.500 4.973 4.470 0.005 0.000 0.278 204 S C 1.362 175.976 174.600 0.023 0.000 1.333 204 S CA 0.229 58.444 58.200 0.026 0.000 1.048 204 S CB 1.546 64.757 63.200 0.018 0.000 0.900 204 S HN 1.787 nan 8.310 nan 0.000 0.505 205 A N 2.552 125.385 122.820 0.022 0.000 1.948 205 A HA -0.010 4.313 4.320 0.005 0.000 0.220 205 A C 2.253 179.845 177.584 0.013 0.000 1.177 205 A CA 2.016 54.064 52.037 0.018 0.000 0.636 205 A CB -1.881 17.130 19.000 0.017 0.000 0.815 205 A HN 1.294 nan 8.150 nan 0.000 0.449 206 E N -1.035 119.172 120.200 0.012 0.000 2.533 206 E HA 0.379 4.732 4.350 0.005 0.000 0.201 206 E C 1.068 177.673 176.600 0.008 0.000 1.097 206 E CA 1.265 57.670 56.400 0.009 0.000 0.887 206 E CB -0.789 28.916 29.700 0.008 0.000 0.855 206 E HN 1.259 nan 8.360 nan 0.000 0.540 207 A N -2.085 120.741 122.820 0.010 0.000 2.704 207 A HA 0.527 4.850 4.320 0.005 0.000 0.260 207 A C 1.977 179.567 177.584 0.010 0.000 1.144 207 A CA 1.037 53.080 52.037 0.010 0.000 0.985 207 A CB -0.068 18.939 19.000 0.011 0.000 1.256 207 A HN 0.490 nan 8.150 nan 0.000 0.598 208 K N -0.167 120.239 120.400 0.011 0.000 2.057 208 K HA 0.051 4.373 4.320 0.005 0.000 0.206 208 K C 1.987 178.589 176.600 0.003 0.000 1.050 208 K CA 2.216 58.509 56.287 0.010 0.000 0.935 208 K CB -1.350 31.156 32.500 0.010 0.000 0.715 208 K HN 0.850 nan 8.250 nan 0.000 0.439 209 E N 0.941 121.140 120.200 -0.000 0.000 2.085 209 E HA -0.174 4.179 4.350 0.005 0.000 0.194 209 E C 2.327 178.924 176.600 -0.005 0.000 0.994 209 E CA 2.153 58.549 56.400 -0.005 0.000 0.801 209 E CB -1.485 28.211 29.700 -0.006 0.000 0.743 209 E HN 0.712 nan 8.360 nan 0.000 0.453 210 T N -0.185 114.368 114.554 -0.001 0.000 2.896 210 T HA 0.169 4.521 4.350 0.005 0.000 0.263 210 T C 2.410 177.111 174.700 0.001 0.000 1.050 210 T CA 1.535 63.634 62.100 -0.001 0.000 1.140 210 T CB -0.434 68.435 68.868 0.001 0.000 0.877 210 T HN 0.549 nan 8.240 nan 0.000 0.457 211 V N 1.742 121.659 119.914 0.004 0.000 2.343 211 V HA -0.072 4.051 4.120 0.005 0.000 0.247 211 V C 2.633 178.728 176.094 0.003 0.000 1.051 211 V CA 2.868 65.172 62.300 0.007 0.000 1.036 211 V CB -1.555 30.276 31.823 0.013 0.000 0.654 211 V HN 0.569 nan 8.190 nan 0.000 0.451 212 E N 0.288 120.487 120.200 -0.002 0.000 2.072 212 E HA -0.113 4.240 4.350 0.005 0.000 0.190 212 E C 2.177 178.771 176.600 -0.009 0.000 0.982 212 E CA 2.370 58.766 56.400 -0.008 0.000 0.803 212 E CB -1.099 nan 29.700 nan 0.000 0.755 212 E HN 1.009 nan 8.360 nan 0.000 0.453 213 E N -0.047 120.147 120.200 -0.009 0.000 2.160 213 E HA -0.084 4.269 4.350 0.005 0.000 0.195 213 E C 2.430 179.027 176.600 -0.006 0.000 0.991 213 E CA 2.477 58.872 56.400 -0.009 0.000 0.810 213 E CB -1.631 28.064 29.700 -0.009 0.000 0.742 213 E HN 0.786 nan 8.360 nan 0.000 0.466 214 T N -0.504 114.048 114.554 -0.003 0.000 2.937 214 T HA 0.361 4.714 4.350 0.005 0.000 0.260 214 T C 2.361 177.061 174.700 0.000 0.000 1.051 214 T CA 2.600 64.700 62.100 -0.001 0.000 1.141 214 T CB -0.541 68.328 68.868 0.002 0.000 0.879 214 T HN 0.956 nan 8.240 nan 0.000 0.459 215 L N 0.024 121.247 121.223 0.000 0.000 2.552 215 L HA 0.734 5.077 4.340 0.005 0.000 0.227 215 L C 1.384 178.253 176.870 -0.002 0.000 1.146 215 L CA 1.222 56.063 54.840 0.001 0.000 0.858 215 L CB -1.862 40.198 42.059 0.002 0.000 0.969 215 L HN 0.851 nan 8.230 nan 0.000 0.451 216 L N 0.000 121.220 121.223 -0.004 0.000 2.949 216 L HA 0.000 4.343 4.340 0.005 0.000 0.249 216 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 216 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502