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 1je0_1_A DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAXXXX XXXXEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.310 177.300 0.017 0.000 1.155 3 P CA 0.000 63.125 63.100 0.042 0.000 0.800 3 P CB 0.000 31.724 31.700 0.040 0.000 0.726 4 V N -2.591 117.324 119.914 0.001 0.000 3.605 4 V HA 0.195 4.315 4.120 -0.000 0.000 0.284 4 V C 0.801 176.747 176.094 -0.246 0.000 1.386 4 V CA 0.978 63.195 62.300 -0.138 0.000 1.053 4 V CB -0.542 31.146 31.823 -0.225 0.000 0.857 4 V HN 0.608 nan 8.190 nan 0.000 0.436 5 H N 0.599 119.685 119.070 0.028 0.000 2.430 5 H HA 0.494 5.050 4.556 -0.000 0.000 0.297 5 H C 0.740 176.117 175.328 0.082 0.000 1.016 5 H CA 0.430 56.524 56.048 0.077 0.000 1.294 5 H CB 0.422 30.226 29.762 0.071 0.000 1.465 5 H HN 0.310 nan 8.280 nan 0.000 0.547 6 I N 2.825 123.478 120.570 0.138 0.000 2.291 6 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 6 I C 0.083 176.225 176.117 0.042 0.000 1.050 6 I CA 0.022 61.364 61.300 0.070 0.000 1.245 6 I CB 1.243 39.238 38.000 -0.008 0.000 1.405 6 I HN 0.231 nan 8.210 nan 0.000 0.478 7 L N 6.116 127.361 121.223 0.037 0.000 2.627 7 L HA 0.277 4.617 4.340 -0.000 0.000 0.232 7 L C 1.330 178.202 176.870 0.003 0.000 1.150 7 L CA -0.194 54.655 54.840 0.014 0.000 0.917 7 L CB -0.531 41.534 42.059 0.010 0.000 1.104 7 L HN 0.623 nan 8.230 nan 0.000 0.445 8 A N 0.812 123.632 122.820 0.000 0.000 2.483 8 A HA 0.204 4.524 4.320 -0.000 0.000 0.238 8 A C 0.431 178.012 177.584 -0.006 0.000 1.070 8 A CA 0.052 52.084 52.037 -0.008 0.000 0.770 8 A CB 0.258 19.250 19.000 -0.014 0.000 1.008 8 A HN 0.243 nan 8.150 nan 0.000 0.497 9 K N 0.752 121.148 120.400 -0.007 0.000 2.098 9 K HA 0.212 4.532 4.320 -0.000 0.000 0.257 9 K C 0.224 176.820 176.600 -0.005 0.000 0.999 9 K CA -0.530 55.755 56.287 -0.005 0.000 0.924 9 K CB 0.878 33.376 32.500 -0.004 0.000 1.028 9 K HN 0.733 nan 8.250 nan 0.000 0.466 10 K N 0.052 120.451 120.400 -0.003 0.000 2.436 10 K HA -0.027 4.293 4.320 -0.000 0.000 0.275 10 K C 0.669 177.266 176.600 -0.005 0.000 0.999 10 K CA 1.215 57.500 56.287 -0.004 0.000 0.980 10 K CB 0.185 32.685 32.500 0.000 0.000 0.919 10 K HN 0.750 nan 8.250 nan 0.000 0.484 11 G N 2.804 111.599 108.800 -0.008 0.000 2.195 11 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 11 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 11 G C 0.554 175.449 174.900 -0.009 0.000 0.984 11 G CA 0.478 45.573 45.100 -0.008 0.000 0.633 11 G HN 0.753 nan 8.290 nan 0.000 0.525 12 E N -0.784 119.410 120.200 -0.010 0.000 2.476 12 E HA 0.354 4.704 4.350 -0.000 0.000 0.199 12 E C 0.287 176.880 176.600 -0.012 0.000 1.021 12 E CA 0.232 56.626 56.400 -0.009 0.000 0.907 12 E CB 0.967 30.660 29.700 -0.011 0.000 0.974 12 E HN 0.319 nan 8.360 nan 0.000 0.489 13 V N 1.520 121.424 119.914 -0.018 0.000 2.495 13 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 13 V C 0.068 176.138 176.094 -0.040 0.000 1.031 13 V CA -0.829 61.456 62.300 -0.026 0.000 0.871 13 V CB 1.443 33.248 31.823 -0.029 0.000 0.988 13 V HN 0.124 nan 8.190 nan 0.000 0.432 14 A N 3.139 125.931 122.820 -0.047 0.000 2.287 14 A HA 0.450 4.770 4.320 -0.000 0.000 0.273 14 A C 0.990 178.504 177.584 -0.116 0.000 1.091 14 A CA -0.218 51.781 52.037 -0.064 0.000 0.817 14 A CB 0.286 19.256 19.000 -0.050 0.000 1.069 14 A HN 0.926 nan 8.150 nan 0.000 0.492 15 E N 0.039 120.167 120.200 -0.119 0.000 2.150 15 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 15 E C 0.069 176.514 176.600 -0.257 0.000 0.985 15 E CA 0.766 57.061 56.400 -0.175 0.000 0.814 15 E CB 0.026 29.655 29.700 -0.119 0.000 0.752 15 E HN 0.529 nan 8.360 nan 0.000 0.466 16 R N 1.092 121.479 120.500 -0.188 0.000 2.229 16 R HA 0.344 4.684 4.340 -0.000 0.000 0.328 16 R C -0.962 175.231 176.300 -0.178 0.000 1.009 16 R CA -0.295 55.689 56.100 -0.193 0.000 0.864 16 R CB 1.671 31.902 30.300 -0.115 0.000 1.085 16 R HN -0.143 nan 8.270 nan 0.000 0.453 17 V N 4.329 124.114 119.914 -0.216 0.000 2.638 17 V HA 0.278 4.398 4.120 -0.000 0.000 0.306 17 V C -0.922 175.186 176.094 0.024 0.000 1.052 17 V CA -1.021 61.229 62.300 -0.084 0.000 0.885 17 V CB 2.001 33.794 31.823 -0.049 0.000 0.999 17 V HN 0.478 nan 8.190 nan 0.000 0.424 18 L N 6.837 128.087 121.223 0.045 0.000 2.265 18 L HA 0.714 5.054 4.340 -0.000 0.000 0.289 18 L C -0.194 176.763 176.870 0.144 0.000 1.033 18 L CA -0.148 54.739 54.840 0.078 0.000 0.814 18 L CB 1.415 43.483 42.059 0.014 0.000 1.203 18 L HN 0.624 nan 8.230 nan 0.000 0.423 19 V N 4.985 125.022 119.914 0.205 0.000 2.435 19 V HA 0.898 5.018 4.120 -0.000 0.000 0.290 19 V C -0.306 175.940 176.094 0.252 0.000 1.030 19 V CA -0.531 61.915 62.300 0.243 0.000 0.881 19 V CB 1.384 33.384 31.823 0.296 0.000 0.983 19 V HN 0.697 nan 8.190 nan 0.000 0.445 20 V N 1.765 121.728 119.914 0.082 0.000 2.914 20 V HA 0.909 5.029 4.120 -0.000 0.000 0.314 20 V C 0.957 176.684 176.094 -0.611 0.000 1.084 20 V CA 0.235 62.477 62.300 -0.096 0.000 0.963 20 V CB 1.486 33.309 31.823 0.001 0.000 1.025 20 V HN 0.997 nan 8.190 nan 0.000 0.432 21 G N 0.668 109.076 108.800 -0.653 0.000 2.453 21 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 21 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 21 G C 0.322 175.057 174.900 -0.276 0.000 1.147 21 G CA 0.791 45.477 45.100 -0.690 0.000 0.802 21 G HN 0.821 nan 8.290 nan 0.000 0.535 22 D N 0.120 120.417 120.400 -0.172 0.000 2.313 22 D HA 0.322 4.962 4.640 -0.000 0.000 0.239 22 D C -1.475 174.794 176.300 -0.051 0.000 1.142 22 D CA -2.494 51.449 54.000 -0.095 0.000 0.847 22 D CB 1.967 42.722 40.800 -0.076 0.000 1.082 22 D HN -0.075 nan 8.370 nan 0.000 0.480 23 P HA -0.053 nan 4.420 nan 0.000 0.218 23 P C 1.292 178.616 177.300 0.039 0.000 1.148 23 P CA 1.057 64.167 63.100 0.018 0.000 0.822 23 P CB 0.247 31.941 31.700 -0.010 0.000 0.784 24 G N -0.311 108.493 108.800 0.006 0.000 2.432 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 24 G C 1.749 176.653 174.900 0.006 0.000 1.135 24 G CA 0.432 45.536 45.100 0.007 0.000 0.767 24 G HN 0.235 nan 8.290 nan 0.000 0.550 25 R N 0.295 120.795 120.500 0.001 0.000 2.119 25 R HA 0.165 4.505 4.340 -0.000 0.000 0.222 25 R C 2.837 179.150 176.300 0.020 0.000 1.088 25 R CA 1.086 57.191 56.100 0.008 0.000 0.984 25 R CB -0.233 30.066 30.300 -0.000 0.000 0.884 25 R HN 0.280 nan 8.270 nan 0.000 0.447 26 A N 1.082 123.930 122.820 0.046 0.000 1.902 26 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 26 A C 2.157 179.715 177.584 -0.043 0.000 1.181 26 A CA 1.430 53.520 52.037 0.089 0.000 0.623 26 A CB -0.511 18.614 19.000 0.209 0.000 0.818 26 A HN 0.346 nan 8.150 nan 0.000 0.443 27 R N -1.015 119.469 120.500 -0.026 0.000 2.075 27 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 27 R C 2.010 178.163 176.300 -0.245 0.000 1.126 27 R CA 1.474 57.428 56.100 -0.244 0.000 0.963 27 R CB -0.350 29.952 30.300 0.004 0.000 0.858 27 R HN 0.417 nan 8.270 nan 0.000 0.435 28 L N 0.872 122.031 121.223 -0.107 0.000 2.093 28 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 28 L C 1.858 178.681 176.870 -0.078 0.000 1.085 28 L CA 1.603 56.400 54.840 -0.072 0.000 0.755 28 L CB -0.169 41.878 42.059 -0.021 0.000 0.904 28 L HN 0.228 nan 8.230 nan 0.000 0.435 29 L N -0.994 120.186 121.223 -0.072 0.000 2.395 29 L HA -0.057 4.283 4.340 -0.000 0.000 0.218 29 L C 2.493 179.298 176.870 -0.108 0.000 1.130 29 L CA 0.897 55.706 54.840 -0.051 0.000 0.826 29 L CB -0.689 41.374 42.059 0.007 0.000 0.941 29 L HN 0.428 nan 8.230 nan 0.000 0.451 30 S N -1.577 113.981 115.700 -0.238 0.000 2.442 30 S HA -0.183 4.287 4.470 -0.000 0.000 0.236 30 S C 1.836 176.341 174.600 -0.159 0.000 1.007 30 S CA 1.552 59.578 58.200 -0.291 0.000 0.965 30 S CB -0.683 62.036 63.200 -0.803 0.000 0.773 30 S HN 0.322 nan 8.310 nan 0.000 0.504 31 T N 2.356 116.829 114.554 -0.133 0.000 2.929 31 T HA 0.153 4.503 4.350 -0.000 0.000 0.271 31 T C 1.349 176.040 174.700 -0.014 0.000 1.085 31 T CA 1.009 63.070 62.100 -0.065 0.000 1.125 31 T CB -0.434 68.403 68.868 -0.053 0.000 0.874 31 T HN 0.410 nan 8.240 nan 0.000 0.494 32 L N 0.151 121.374 121.223 0.001 0.000 2.554 32 L HA 0.250 4.590 4.340 -0.000 0.000 0.226 32 L C 0.594 177.557 176.870 0.153 0.000 1.137 32 L CA 0.193 55.077 54.840 0.073 0.000 0.863 32 L CB -0.187 41.908 42.059 0.060 0.000 0.985 32 L HN 0.191 nan 8.230 nan 0.000 0.451 33 L N -0.440 120.837 121.223 0.090 0.000 2.399 33 L HA 0.261 4.601 4.340 -0.000 0.000 0.265 33 L C 0.072 176.985 176.870 0.072 0.000 1.089 33 L CA -0.519 54.395 54.840 0.123 0.000 0.802 33 L CB 0.809 42.914 42.059 0.076 0.000 1.180 33 L HN 0.055 nan 8.230 nan 0.000 0.454 34 Q N 1.198 121.037 119.800 0.065 0.000 2.256 34 Q HA 0.139 4.479 4.340 -0.000 0.000 0.254 34 Q C -0.079 175.940 176.000 0.031 0.000 0.916 34 Q CA -0.235 55.584 55.803 0.026 0.000 0.932 34 Q CB 0.852 29.593 28.738 0.004 0.000 1.207 34 Q HN 0.561 nan 8.270 nan 0.000 0.426 35 N N 1.755 120.469 118.700 0.024 0.000 2.714 35 N HA -0.139 4.601 4.740 -0.000 0.000 0.253 35 N C -2.433 173.106 175.510 0.048 0.000 1.024 35 N CA -0.685 52.382 53.050 0.030 0.000 0.726 35 N CB -0.187 38.314 38.487 0.023 0.000 0.908 35 N HN 0.332 nan 8.380 nan 0.000 0.542 36 P HA 0.123 nan 4.420 nan 0.000 0.268 36 P C -0.653 176.728 177.300 0.134 0.000 1.205 36 P CA 0.472 63.631 63.100 0.099 0.000 0.771 36 P CB 0.674 32.416 31.700 0.069 0.000 0.858 37 K N 2.278 122.774 120.400 0.160 0.000 2.427 37 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 37 K C -0.904 175.756 176.600 0.101 0.000 0.931 37 K CA -1.084 55.276 56.287 0.122 0.000 0.793 37 K CB 2.071 34.606 32.500 0.058 0.000 1.211 37 K HN 0.296 nan 8.250 nan 0.000 0.426 38 L N 2.918 124.149 121.223 0.013 0.000 2.315 38 L HA 0.168 4.508 4.340 -0.000 0.000 0.283 38 L C 0.932 177.707 176.870 -0.160 0.000 1.089 38 L CA 0.684 55.371 54.840 -0.254 0.000 0.833 38 L CB 0.540 42.449 42.059 -0.251 0.000 1.170 38 L HN 0.824 nan 8.230 nan 0.000 0.442 39 T N 0.739 115.188 114.554 -0.175 0.000 3.023 39 T HA 0.249 4.599 4.350 -0.000 0.000 0.253 39 T C 0.581 175.230 174.700 -0.084 0.000 1.038 39 T CA -0.187 61.858 62.100 -0.091 0.000 0.962 39 T CB -0.312 68.525 68.868 -0.053 0.000 1.018 39 T HN 0.605 nan 8.240 nan 0.000 0.521 40 N N 0.588 119.214 118.700 -0.123 0.000 2.555 40 N HA 0.089 4.829 4.740 -0.000 0.000 0.265 40 N C -0.776 174.686 175.510 -0.081 0.000 1.135 40 N CA -0.264 52.746 53.050 -0.067 0.000 0.925 40 N CB 2.182 40.660 38.487 -0.016 0.000 1.662 40 N HN 0.399 nan 8.380 nan 0.000 0.489 41 E N 1.295 121.474 120.200 -0.036 0.000 2.665 41 E HA 0.050 4.400 4.350 -0.000 0.000 0.225 41 E C -0.583 176.019 176.600 0.002 0.000 0.922 41 E CA -0.391 55.989 56.400 -0.032 0.000 1.242 41 E CB -0.031 29.640 29.700 -0.049 0.000 1.197 41 E HN 0.419 nan 8.360 nan 0.000 0.581 42 N N 2.218 120.938 118.700 0.032 0.000 2.357 42 N HA -0.057 4.683 4.740 -0.000 0.000 0.257 42 N C -0.150 175.409 175.510 0.081 0.000 1.250 42 N CA 0.755 53.834 53.050 0.050 0.000 0.862 42 N CB 0.228 38.754 38.487 0.065 0.000 1.066 42 N HN 0.260 nan 8.380 nan 0.000 0.468 43 R N 2.080 122.587 120.500 0.011 0.000 3.946 43 R HA -0.226 4.114 4.340 -0.000 0.000 0.329 43 R C 0.946 177.055 176.300 -0.320 0.000 1.209 43 R CA 0.780 56.833 56.100 -0.080 0.000 0.909 43 R CB -2.033 28.313 30.300 0.077 0.000 1.355 43 R HN 1.014 nan 8.270 nan 0.000 0.539 44 G N -0.759 107.920 108.800 -0.202 0.000 2.179 44 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 44 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 44 G C 0.167 174.928 174.900 -0.231 0.000 0.977 44 G CA 0.310 45.268 45.100 -0.237 0.000 0.641 44 G HN 0.362 nan 8.290 nan 0.000 0.533 45 F N 2.071 122.015 119.950 -0.009 0.000 2.661 45 F HA 0.424 4.951 4.527 -0.000 0.000 0.356 45 F C 1.398 177.178 175.800 -0.034 0.000 1.244 45 F CA -0.692 57.300 58.000 -0.013 0.000 1.290 45 F CB 0.119 39.121 39.000 0.002 0.000 1.677 45 F HN -0.004 nan 8.300 nan 0.000 0.649 46 L N 2.826 124.108 121.223 0.098 0.000 2.513 46 L HA 0.140 4.480 4.340 -0.000 0.000 0.272 46 L C -0.122 176.737 176.870 -0.018 0.000 1.187 46 L CA -0.211 54.621 54.840 -0.014 0.000 0.895 46 L CB 0.097 42.182 42.059 0.043 0.000 1.147 46 L HN 0.106 nan 8.230 nan 0.000 0.483 47 V N 4.112 123.919 119.914 -0.178 0.000 2.525 47 V HA 0.397 4.517 4.120 -0.000 0.000 0.299 47 V C -0.756 175.180 176.094 -0.263 0.000 1.034 47 V CA -0.640 61.602 62.300 -0.097 0.000 0.863 47 V CB 1.596 33.396 31.823 -0.038 0.000 0.999 47 V HN 0.395 nan 8.190 nan 0.000 0.423 48 Y N 1.637 121.953 120.300 0.026 0.000 2.446 48 Y HA 0.744 5.294 4.550 -0.000 0.000 0.338 48 Y C 0.591 176.498 175.900 0.013 0.000 1.055 48 Y CA -0.661 57.451 58.100 0.019 0.000 1.101 48 Y CB 2.461 40.933 38.460 0.020 0.000 1.221 48 Y HN 0.527 nan 8.280 nan 0.000 0.460 49 T N 1.522 116.169 114.554 0.155 0.000 2.881 49 T HA 0.740 5.090 4.350 -0.000 0.000 0.290 49 T C -0.124 174.628 174.700 0.087 0.000 1.000 49 T CA -0.712 61.442 62.100 0.089 0.000 0.978 49 T CB 1.610 70.503 68.868 0.041 0.000 0.997 49 T HN 0.980 nan 8.240 nan 0.000 0.443 50 G N 1.950 110.792 108.800 0.070 0.000 2.753 50 G HA2 0.683 4.643 3.960 -0.000 0.000 0.303 50 G HA3 0.683 4.643 3.960 -0.000 0.000 0.303 50 G C -1.807 173.129 174.900 0.059 0.000 1.242 50 G CA -0.777 44.361 45.100 0.064 0.000 0.810 50 G HN 0.563 nan 8.290 nan 0.000 0.515 51 K N -0.926 119.515 120.400 0.068 0.000 2.340 51 K HA 0.634 4.954 4.320 -0.000 0.000 0.244 51 K C -2.093 174.593 176.600 0.144 0.000 0.973 51 K CA -0.796 55.537 56.287 0.077 0.000 0.828 51 K CB 2.959 35.481 32.500 0.037 0.000 1.226 51 K HN 0.559 nan 8.250 nan 0.000 0.437 52 Y N 0.746 121.031 120.300 -0.024 0.000 2.376 52 Y HA 0.088 4.638 4.550 -0.000 0.000 0.321 52 Y C -0.819 175.060 175.900 -0.035 0.000 1.189 52 Y CA -0.521 57.560 58.100 -0.032 0.000 1.069 52 Y CB 1.295 39.732 38.460 -0.038 0.000 1.292 52 Y HN 0.853 nan 8.280 nan 0.000 0.430 53 N N 3.902 122.465 118.700 -0.228 0.000 2.735 53 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 53 N C 0.642 176.136 175.510 -0.026 0.000 1.083 53 N CA 2.160 55.141 53.050 -0.114 0.000 0.703 53 N CB -1.005 37.504 38.487 0.036 0.000 1.005 53 N HN 1.534 nan 8.380 nan 0.000 0.550 54 G N -1.582 107.198 108.800 -0.032 0.000 2.160 54 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.251 54 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.251 54 G C -0.170 174.734 174.900 0.007 0.000 1.008 54 G CA 0.692 45.783 45.100 -0.015 0.000 0.724 54 G HN 0.623 nan 8.290 nan 0.000 0.514 55 E N -0.638 119.580 120.200 0.030 0.000 2.367 55 E HA 0.678 5.028 4.350 -0.000 0.000 0.273 55 E C -0.154 176.468 176.600 0.038 0.000 0.903 55 E CA -0.351 56.067 56.400 0.030 0.000 0.764 55 E CB 1.222 30.943 29.700 0.035 0.000 1.252 55 E HN 0.054 nan 8.360 nan 0.000 0.446 56 T N 1.637 116.201 114.554 0.017 0.000 2.817 56 T HA 0.554 4.904 4.350 -0.000 0.000 0.293 56 T C -0.681 174.021 174.700 0.003 0.000 0.964 56 T CA -0.354 61.755 62.100 0.014 0.000 1.085 56 T CB 0.465 69.334 68.868 0.001 0.000 0.921 56 T HN 0.208 nan 8.240 nan 0.000 0.502 57 V N 2.419 122.340 119.914 0.012 0.000 3.007 57 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 57 V C -0.292 175.804 176.094 0.003 0.000 1.120 57 V CA -0.898 61.394 62.300 -0.012 0.000 0.980 57 V CB 2.688 34.493 31.823 -0.029 0.000 1.033 57 V HN 0.869 nan 8.190 nan 0.000 0.429 58 S N 2.546 118.242 115.700 -0.007 0.000 2.566 58 S HA 0.763 5.233 4.470 -0.000 0.000 0.298 58 S C -0.802 173.826 174.600 0.047 0.000 1.083 58 S CA -0.498 57.720 58.200 0.030 0.000 0.978 58 S CB 1.602 64.810 63.200 0.014 0.000 1.073 58 S HN 0.524 nan 8.310 nan 0.000 0.491 59 I N 2.178 122.810 120.570 0.104 0.000 2.410 59 I HA 0.616 4.786 4.170 -0.000 0.000 0.286 59 I C -0.197 176.015 176.117 0.159 0.000 1.009 59 I CA -0.535 60.838 61.300 0.121 0.000 1.111 59 I CB 1.486 39.558 38.000 0.120 0.000 1.262 59 I HN 0.652 nan 8.210 nan 0.000 0.443 60 A N 4.162 127.062 122.820 0.133 0.000 2.374 60 A HA 0.794 5.114 4.320 -0.000 0.000 0.317 60 A C -0.339 177.314 177.584 0.115 0.000 1.094 60 A CA -0.522 51.588 52.037 0.122 0.000 0.765 60 A CB 1.428 20.485 19.000 0.095 0.000 1.268 60 A HN 0.572 nan 8.150 nan 0.000 0.438 61 T N 1.505 116.135 114.554 0.127 0.000 2.817 61 T HA 0.413 4.763 4.350 -0.000 0.000 0.293 61 T C 0.586 175.402 174.700 0.193 0.000 0.964 61 T CA 0.311 62.477 62.100 0.111 0.000 1.085 61 T CB 0.356 69.327 68.868 0.172 0.000 0.921 61 T HN 0.832 nan 8.240 nan 0.000 0.502 62 H N 0.436 119.597 119.070 0.153 0.000 2.893 62 H HA 0.554 5.110 4.556 -0.000 0.000 0.270 62 H C 1.053 176.514 175.328 0.222 0.000 1.095 62 H CA -0.205 55.894 56.048 0.085 0.000 1.186 62 H CB -0.210 29.522 29.762 -0.049 0.000 1.562 62 H HN 0.923 nan 8.280 nan 0.000 0.536 63 G N 0.837 109.781 108.800 0.241 0.000 2.598 63 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 63 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 63 G C -0.516 174.495 174.900 0.185 0.000 1.302 63 G CA -0.065 45.153 45.100 0.197 0.000 0.903 63 G HN 0.408 nan 8.290 nan 0.000 0.575 64 I N 1.657 122.294 120.570 0.112 0.000 2.433 64 I HA 0.630 4.800 4.170 -0.000 0.000 0.292 64 I C 0.751 176.895 176.117 0.044 0.000 1.001 64 I CA 0.236 61.576 61.300 0.067 0.000 1.119 64 I CB 1.291 39.282 38.000 -0.015 0.000 1.289 64 I HN 2.142 nan 8.210 nan 0.000 0.438 65 G N 3.457 112.266 108.800 0.015 0.000 2.629 65 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.686 65 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.686 65 G C 0.488 175.351 174.900 -0.062 0.000 1.232 65 G CA -0.429 44.657 45.100 -0.022 0.000 0.803 65 G HN 0.966 nan 8.290 nan 0.000 0.638 66 G N 0.572 109.321 108.800 -0.084 0.000 2.459 66 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 66 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 66 G C 0.164 174.989 174.900 -0.126 0.000 1.183 66 G CA 2.137 47.153 45.100 -0.139 0.000 0.776 66 G HN 0.708 nan 8.290 nan 0.000 0.552 67 P HA -0.092 nan 4.420 nan 0.000 0.215 67 P C 2.275 179.534 177.300 -0.069 0.000 1.153 67 P CA 1.820 64.882 63.100 -0.062 0.000 0.853 67 P CB -0.070 31.611 31.700 -0.031 0.000 0.788 68 S N -1.190 114.486 115.700 -0.040 0.000 2.355 68 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 68 S C 1.861 176.406 174.600 -0.092 0.000 1.031 68 S CA 0.761 58.954 58.200 -0.010 0.000 0.993 68 S CB -0.953 62.313 63.200 0.109 0.000 0.859 68 S HN -0.002 nan 8.310 nan 0.000 0.453 69 I N 1.061 121.560 120.570 -0.117 0.000 2.394 69 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 69 I C 2.321 178.291 176.117 -0.246 0.000 1.136 69 I CA 1.102 62.268 61.300 -0.224 0.000 1.425 69 I CB -0.420 37.341 38.000 -0.400 0.000 1.079 69 I HN 0.401 nan 8.210 nan 0.000 0.425 70 A N 1.048 123.754 122.820 -0.188 0.000 1.902 70 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 70 A C 2.217 179.733 177.584 -0.114 0.000 1.181 70 A CA 1.624 53.583 52.037 -0.130 0.000 0.623 70 A CB -0.799 18.177 19.000 -0.039 0.000 0.818 70 A HN 0.501 nan 8.150 nan 0.000 0.443 71 I N -0.528 119.942 120.570 -0.167 0.000 2.179 71 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 71 I C 2.380 178.328 176.117 -0.282 0.000 1.088 71 I CA 1.232 62.395 61.300 -0.227 0.000 1.357 71 I CB -0.304 37.468 38.000 -0.379 0.000 1.051 71 I HN 0.161 nan 8.210 nan 0.000 0.409 72 V N 1.109 120.794 119.914 -0.382 0.000 2.343 72 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 72 V C 2.368 178.268 176.094 -0.324 0.000 1.051 72 V CA 1.725 63.778 62.300 -0.412 0.000 1.036 72 V CB -0.524 31.028 31.823 -0.452 0.000 0.654 72 V HN 0.362 nan 8.190 nan 0.000 0.451 73 L N -0.566 120.427 121.223 -0.384 0.000 2.046 73 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 73 L C 2.744 179.350 176.870 -0.440 0.000 1.077 73 L CA 1.444 55.906 54.840 -0.629 0.000 0.747 73 L CB -0.696 40.941 42.059 -0.705 0.000 0.896 73 L HN 0.339 nan 8.230 nan 0.000 0.432 74 E N 0.367 120.494 120.200 -0.122 0.000 2.051 74 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 74 E C 2.046 178.655 176.600 0.015 0.000 0.991 74 E CA 1.400 57.848 56.400 0.081 0.000 0.799 74 E CB -0.105 29.669 29.700 0.124 0.000 0.748 74 E HN 0.606 nan 8.360 nan 0.000 0.449 75 E N 0.570 120.742 120.200 -0.048 0.000 2.107 75 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 75 E C 2.404 178.981 176.600 -0.038 0.000 0.982 75 E CA 0.402 56.787 56.400 -0.025 0.000 0.809 75 E CB -0.089 29.593 29.700 -0.030 0.000 0.756 75 E HN 0.198 nan 8.360 nan 0.000 0.459 76 L N 0.829 122.007 121.223 -0.075 0.000 2.083 76 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 76 L C 2.622 179.473 176.870 -0.032 0.000 1.083 76 L CA 0.972 55.794 54.840 -0.030 0.000 0.752 76 L CB -0.484 41.605 42.059 0.050 0.000 0.899 76 L HN 0.140 nan 8.230 nan 0.000 0.433 77 A N -0.251 122.524 122.820 -0.076 0.000 1.902 77 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 77 A C 2.259 179.863 177.584 0.033 0.000 1.181 77 A CA 1.640 53.632 52.037 -0.075 0.000 0.623 77 A CB -0.482 18.458 19.000 -0.101 0.000 0.818 77 A HN 0.349 nan 8.150 nan 0.000 0.443 78 M N -0.730 118.900 119.600 0.050 0.000 2.358 78 M HA -0.023 4.457 4.480 -0.000 0.000 0.264 78 M C 1.150 177.467 176.300 0.028 0.000 1.064 78 M CA 1.029 56.363 55.300 0.057 0.000 1.093 78 M CB -0.211 32.421 32.600 0.054 0.000 1.401 78 M HN 0.317 nan 8.290 nan 0.000 0.440 79 L N -1.346 119.880 121.223 0.006 0.000 2.628 79 L HA 0.266 4.606 4.340 -0.000 0.000 0.229 79 L C 1.323 178.182 176.870 -0.019 0.000 1.137 79 L CA 0.211 55.047 54.840 -0.005 0.000 0.909 79 L CB 0.052 42.104 42.059 -0.011 0.000 1.137 79 L HN 0.545 nan 8.230 nan 0.000 0.470 80 G N -0.348 108.437 108.800 -0.023 0.000 2.284 80 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.201 80 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.201 80 G C 0.436 175.274 174.900 -0.102 0.000 0.998 80 G CA -0.204 44.871 45.100 -0.042 0.000 0.651 80 G HN 0.377 nan 8.290 nan 0.000 0.489 81 A N 0.624 123.349 122.820 -0.157 0.000 2.462 81 A HA 0.589 4.909 4.320 -0.000 0.000 0.243 81 A C 0.885 178.187 177.584 -0.470 0.000 1.076 81 A CA 1.297 53.122 52.037 -0.353 0.000 0.773 81 A CB 0.098 18.865 19.000 -0.389 0.000 1.010 81 A HN 1.344 nan 8.150 nan 0.000 0.493 82 N N -0.588 117.760 118.700 -0.587 0.000 1.986 82 N HA 0.190 4.930 4.740 -0.000 0.000 0.227 82 N C -1.064 174.224 175.510 -0.370 0.000 1.387 82 N CA 0.054 52.881 53.050 -0.373 0.000 0.810 82 N CB 0.581 39.039 38.487 -0.049 0.000 1.140 82 N HN 0.265 nan 8.380 nan 0.000 0.504 83 V N 1.457 120.973 119.914 -0.662 0.000 2.525 83 V HA 0.560 4.680 4.120 -0.000 0.000 0.299 83 V C -1.574 174.161 176.094 -0.599 0.000 1.034 83 V CA -0.579 61.489 62.300 -0.386 0.000 0.863 83 V CB 1.020 32.723 31.823 -0.200 0.000 0.999 83 V HN 0.070 nan 8.190 nan 0.000 0.423 84 F N 4.869 124.816 119.950 -0.005 0.000 2.529 84 F HA 0.671 5.198 4.527 -0.000 0.000 0.320 84 F C -0.088 175.740 175.800 0.046 0.000 1.118 84 F CA -0.658 57.337 58.000 -0.008 0.000 0.915 84 F CB 1.871 40.849 39.000 -0.037 0.000 1.161 84 F HN 0.214 nan 8.300 nan 0.000 0.445 85 I N 3.818 124.518 120.570 0.216 0.000 2.410 85 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 85 I C -0.177 176.061 176.117 0.202 0.000 1.009 85 I CA -0.883 60.524 61.300 0.178 0.000 1.111 85 I CB 1.338 39.395 38.000 0.096 0.000 1.262 85 I HN 0.467 nan 8.210 nan 0.000 0.443 86 R N 4.718 125.344 120.500 0.210 0.000 2.389 86 R HA 0.197 4.537 4.340 -0.000 0.000 0.295 86 R C -1.467 175.008 176.300 0.293 0.000 1.075 86 R CA -0.155 56.071 56.100 0.210 0.000 1.005 86 R CB 0.873 31.239 30.300 0.109 0.000 0.987 86 R HN 0.438 nan 8.270 nan 0.000 0.452 87 Y N 2.505 122.885 120.300 0.134 0.000 2.402 87 Y HA 0.459 5.009 4.550 -0.000 0.000 0.325 87 Y C -0.327 175.644 175.900 0.117 0.000 1.009 87 Y CA -0.659 57.515 58.100 0.123 0.000 1.278 87 Y CB 1.063 39.587 38.460 0.108 0.000 1.105 87 Y HN 0.729 nan 8.280 nan 0.000 0.476 88 G N 1.859 110.610 108.800 -0.081 0.000 3.243 88 G HA2 0.603 4.563 3.960 -0.000 0.000 0.248 88 G HA3 0.603 4.563 3.960 -0.000 0.000 0.248 88 G C -0.921 173.880 174.900 -0.166 0.000 1.267 88 G CA -0.553 44.472 45.100 -0.125 0.000 0.906 88 G HN 0.532 nan 8.290 nan 0.000 0.592 89 T N -3.088 111.414 114.554 -0.088 0.000 2.932 89 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 89 T C -0.503 174.186 174.700 -0.018 0.000 1.039 89 T CA -0.606 61.456 62.100 -0.063 0.000 1.024 89 T CB 2.047 70.879 68.868 -0.060 0.000 1.090 89 T HN 0.856 nan 8.240 nan 0.000 0.496 90 T N -0.710 113.839 114.554 -0.008 0.000 2.802 90 T HA 0.656 5.006 4.350 -0.000 0.000 0.311 90 T C -0.819 173.882 174.700 0.002 0.000 1.405 90 T CA -0.401 61.702 62.100 0.005 0.000 1.016 90 T CB 1.363 70.238 68.868 0.012 0.000 1.352 90 T HN 1.188 nan 8.240 nan 0.000 0.498 91 G N 1.371 110.174 108.800 0.005 0.000 2.370 91 G HA2 0.654 4.614 3.960 -0.000 0.000 0.317 91 G HA3 0.654 4.614 3.960 -0.000 0.000 0.317 91 G C -0.017 174.884 174.900 0.001 0.000 1.162 91 G CA -0.162 44.935 45.100 -0.005 0.000 0.922 91 G HN 0.969 nan 8.290 nan 0.000 0.454 92 A N 2.192 124.993 122.820 -0.031 0.000 2.407 92 A HA 0.521 4.841 4.320 -0.000 0.000 0.248 92 A C 0.928 178.486 177.584 -0.043 0.000 1.082 92 A CA -0.344 51.653 52.037 -0.067 0.000 0.785 92 A CB 0.475 19.389 19.000 -0.144 0.000 1.020 92 A HN 0.737 nan 8.150 nan 0.000 0.489 93 L N 1.849 123.042 121.223 -0.050 0.000 2.693 93 L HA 0.176 4.516 4.340 -0.000 0.000 0.235 93 L C -0.220 176.601 176.870 -0.082 0.000 1.127 93 L CA 0.031 54.866 54.840 -0.008 0.000 0.914 93 L CB 0.075 42.163 42.059 0.049 0.000 1.193 93 L HN 0.617 nan 8.230 nan 0.000 0.502 94 V N -5.201 114.584 119.914 -0.215 0.000 2.680 94 V HA 0.456 4.576 4.120 -0.000 0.000 0.309 94 V C -2.099 173.761 176.094 -0.390 0.000 1.052 94 V CA -1.783 60.318 62.300 -0.332 0.000 0.908 94 V CB 1.554 33.024 31.823 -0.588 0.000 1.001 94 V HN -0.162 nan 8.190 nan 0.000 0.431 95 P HA -0.156 nan 4.420 nan 0.000 0.216 95 P C 1.361 178.596 177.300 -0.109 0.000 1.153 95 P CA 2.024 65.055 63.100 -0.114 0.000 0.858 95 P CB -0.196 31.507 31.700 0.005 0.000 0.789 96 Y N -1.603 118.654 120.300 -0.072 0.000 2.571 96 Y HA 0.153 4.703 4.550 -0.000 0.000 0.294 96 Y C 0.782 176.599 175.900 -0.137 0.000 1.141 96 Y CA -0.502 57.554 58.100 -0.073 0.000 1.308 96 Y CB -1.423 37.010 38.460 -0.046 0.000 1.002 96 Y HN -0.138 nan 8.280 nan 0.000 0.551 97 I N 3.019 123.335 120.570 -0.423 0.000 2.371 97 I HA 0.123 4.293 4.170 -0.000 0.000 0.290 97 I C -0.385 175.652 176.117 -0.132 0.000 1.028 97 I CA -0.364 60.706 61.300 -0.384 0.000 1.345 97 I CB 0.562 38.190 38.000 -0.620 0.000 1.407 97 I HN 0.205 nan 8.210 nan 0.000 0.501 98 N N 6.402 125.102 118.700 -0.000 0.000 2.472 98 N HA 0.480 5.220 4.740 -0.000 0.000 0.289 98 N C -0.476 175.032 175.510 -0.003 0.000 1.156 98 N CA -0.733 52.324 53.050 0.011 0.000 0.940 98 N CB 1.770 40.288 38.487 0.052 0.000 1.200 98 N HN 0.381 nan 8.380 nan 0.000 0.511 99 L N 0.523 121.738 121.223 -0.014 0.000 2.525 99 L HA 0.105 4.445 4.340 -0.000 0.000 0.278 99 L C 1.648 178.492 176.870 -0.043 0.000 1.218 99 L CA 0.508 55.331 54.840 -0.029 0.000 0.878 99 L CB -0.097 41.950 42.059 -0.019 0.000 1.127 99 L HN 0.931 nan 8.230 nan 0.000 0.492 100 G N 1.332 110.078 108.800 -0.089 0.000 2.217 100 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 100 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 100 G C 0.257 174.954 174.900 -0.338 0.000 0.990 100 G CA -0.098 44.911 45.100 -0.152 0.000 0.627 100 G HN 0.632 nan 8.290 nan 0.000 0.522 101 E N -0.623 119.445 120.200 -0.220 0.000 2.351 101 E HA 0.584 4.934 4.350 -0.000 0.000 0.255 101 E C -0.452 175.966 176.600 -0.304 0.000 1.188 101 E CA -0.474 55.805 56.400 -0.201 0.000 0.940 101 E CB 0.536 30.326 29.700 0.151 0.000 1.094 101 E HN 0.396 nan 8.360 nan 0.000 0.474 102 Y N -0.379 120.085 120.300 0.273 0.000 2.549 102 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 102 Y C 0.022 176.061 175.900 0.231 0.000 1.053 102 Y CA -0.861 57.370 58.100 0.219 0.000 1.105 102 Y CB 1.179 39.742 38.460 0.171 0.000 1.258 102 Y HN 0.214 nan 8.280 nan 0.000 0.478 103 I N 3.295 124.046 120.570 0.302 0.000 2.447 103 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 103 I C -1.021 175.171 176.117 0.124 0.000 1.023 103 I CA -0.566 60.877 61.300 0.238 0.000 1.083 103 I CB 1.601 39.709 38.000 0.180 0.000 1.245 103 I HN 0.459 nan 8.210 nan 0.000 0.434 104 I N 6.833 127.458 120.570 0.092 0.000 2.304 104 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 104 I C -0.061 176.107 176.117 0.084 0.000 1.018 104 I CA -0.734 60.562 61.300 -0.006 0.000 1.260 104 I CB 1.433 39.355 38.000 -0.131 0.000 1.390 104 I HN 0.195 nan 8.210 nan 0.000 0.475 105 V N 5.585 125.572 119.914 0.122 0.000 2.508 105 V HA 0.061 4.181 4.120 -0.000 0.000 0.281 105 V C 1.267 177.437 176.094 0.126 0.000 1.041 105 V CA 0.063 62.475 62.300 0.187 0.000 1.016 105 V CB 0.978 32.998 31.823 0.328 0.000 0.984 105 V HN 0.921 nan 8.190 nan 0.000 0.478 106 T N 0.249 114.871 114.554 0.114 0.000 3.023 106 T HA 0.519 4.869 4.350 -0.000 0.000 0.253 106 T C 0.612 175.332 174.700 0.032 0.000 1.038 106 T CA 0.383 62.508 62.100 0.042 0.000 0.962 106 T CB 0.515 69.425 68.868 0.071 0.000 1.018 106 T HN 1.169 nan 8.240 nan 0.000 0.521 107 G N -0.065 108.829 108.800 0.157 0.000 2.368 107 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 107 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 107 G C -2.097 173.016 174.900 0.356 0.000 1.467 107 G CA -0.406 44.827 45.100 0.221 0.000 0.804 107 G HN 0.641 nan 8.290 nan 0.000 0.535 108 A N 0.114 123.156 122.820 0.369 0.000 2.381 108 A HA 0.859 5.179 4.320 -0.000 0.000 0.299 108 A C -0.005 177.759 177.584 0.300 0.000 1.049 108 A CA -0.309 51.898 52.037 0.284 0.000 0.715 108 A CB 1.590 20.706 19.000 0.193 0.000 1.222 108 A HN 1.237 nan 8.150 nan 0.000 0.428 109 S N 0.824 116.682 115.700 0.264 0.000 2.632 109 S HA 0.808 5.278 4.470 -0.000 0.000 0.271 109 S C -0.747 174.069 174.600 0.359 0.000 1.260 109 S CA -0.093 58.271 58.200 0.275 0.000 1.010 109 S CB 0.646 64.007 63.200 0.267 0.000 0.965 109 S HN 1.107 nan 8.310 nan 0.000 0.534 110 Y N -1.046 119.315 120.300 0.102 0.000 2.677 110 Y HA 0.511 5.061 4.550 -0.000 0.000 0.334 110 Y C -1.322 174.627 175.900 0.082 0.000 1.196 110 Y CA -1.360 56.777 58.100 0.062 0.000 1.059 110 Y CB 0.434 38.773 38.460 -0.200 0.000 1.315 110 Y HN 0.394 nan 8.280 nan 0.000 0.455 111 N N 2.600 121.431 118.700 0.219 0.000 2.455 111 N HA 0.203 4.943 4.740 -0.000 0.000 0.280 111 N C -0.686 174.891 175.510 0.112 0.000 1.055 111 N CA -0.508 52.620 53.050 0.129 0.000 0.961 111 N CB 1.681 40.321 38.487 0.255 0.000 1.121 111 N HN 0.839 nan 8.380 nan 0.000 0.476 112 Q N 0.708 120.507 119.800 -0.002 0.000 2.500 112 Q HA 0.605 4.945 4.340 -0.000 0.000 0.215 112 Q C 0.704 176.836 176.000 0.219 0.000 1.062 112 Q CA -0.563 55.306 55.803 0.110 0.000 0.996 112 Q CB 0.466 29.227 28.738 0.037 0.000 1.239 112 Q HN 0.674 nan 8.270 nan 0.000 0.578 113 G N -1.400 107.578 108.800 0.298 0.000 2.306 113 G HA2 0.224 4.184 3.960 -0.000 0.000 0.262 113 G HA3 0.224 4.184 3.960 -0.000 0.000 0.262 113 G C 0.456 175.567 174.900 0.353 0.000 1.263 113 G CA -0.205 45.046 45.100 0.252 0.000 1.088 113 G HN 1.305 nan 8.290 nan 0.000 0.489 114 G N -0.126 108.822 108.800 0.248 0.000 2.896 114 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.412 114 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.412 114 G C 1.818 176.833 174.900 0.192 0.000 0.986 114 G CA 2.653 47.878 45.100 0.208 0.000 0.812 114 G HN 1.909 nan 8.290 nan 0.000 0.907 115 L N -0.524 120.750 121.223 0.085 0.000 2.043 115 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 115 L C 2.928 179.785 176.870 -0.022 0.000 1.075 115 L CA 2.508 57.313 54.840 -0.057 0.000 0.752 115 L CB -0.331 41.590 42.059 -0.230 0.000 0.891 115 L HN 0.442 nan 8.230 nan 0.000 0.432 116 F N -1.449 118.607 119.950 0.177 0.000 2.134 116 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 116 F C 2.384 178.320 175.800 0.226 0.000 1.097 116 F CA 1.751 59.862 58.000 0.186 0.000 1.264 116 F CB -0.920 38.195 39.000 0.191 0.000 1.001 116 F HN 0.137 nan 8.300 nan 0.000 0.479 117 Y N 1.315 121.780 120.300 0.276 0.000 2.181 117 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 117 Y C 2.327 178.283 175.900 0.092 0.000 1.146 117 Y CA 1.607 59.808 58.100 0.168 0.000 1.164 117 Y CB -0.776 37.763 38.460 0.131 0.000 0.982 117 Y HN 0.123 nan 8.280 nan 0.000 0.515 118 Q N -1.612 118.158 119.800 -0.051 0.000 2.170 118 Q HA -0.217 4.123 4.340 -0.000 0.000 0.203 118 Q C 1.826 177.672 176.000 -0.256 0.000 0.976 118 Q CA 1.802 57.452 55.803 -0.255 0.000 0.858 118 Q CB -0.288 28.306 28.738 -0.240 0.000 0.907 118 Q HN 0.557 nan 8.270 nan 0.000 0.433 119 Y N -0.126 120.112 120.300 -0.103 0.000 2.301 119 Y HA -0.014 4.536 4.550 -0.000 0.000 0.295 119 Y C 1.852 177.712 175.900 -0.066 0.000 1.119 119 Y CA 0.719 58.762 58.100 -0.094 0.000 1.162 119 Y CB 0.216 38.610 38.460 -0.109 0.000 1.046 119 Y HN 0.004 nan 8.280 nan 0.000 0.538 120 L N -1.008 120.306 121.223 0.152 0.000 2.446 120 L HA 0.047 4.387 4.340 -0.000 0.000 0.219 120 L C 0.839 177.731 176.870 0.036 0.000 1.116 120 L CA 0.543 55.450 54.840 0.111 0.000 0.844 120 L CB -0.133 42.034 42.059 0.181 0.000 0.970 120 L HN 0.140 nan 8.230 nan 0.000 0.457 121 R N -0.013 120.441 120.500 -0.076 0.000 3.922 121 R HA -0.176 4.164 4.340 -0.000 0.000 0.447 121 R C -0.428 175.848 176.300 -0.040 0.000 1.035 121 R CA 1.179 57.165 56.100 -0.190 0.000 1.289 121 R CB -1.949 28.288 30.300 -0.104 0.000 1.906 121 R HN 0.660 nan 8.270 nan 0.000 0.540 122 D N -1.953 118.542 120.400 0.158 0.000 2.779 122 D HA 0.104 4.744 4.640 -0.000 0.000 0.331 122 D C -0.570 175.933 176.300 0.338 0.000 1.331 122 D CA -0.854 53.334 54.000 0.313 0.000 0.866 122 D CB -0.274 40.630 40.800 0.175 0.000 1.409 122 D HN -0.167 nan 8.370 nan 0.000 0.486 123 N N -0.653 118.186 118.700 0.231 0.000 2.327 123 N HA 0.441 5.181 4.740 -0.000 0.000 0.231 123 N C -0.268 175.315 175.510 0.123 0.000 1.130 123 N CA -0.026 53.128 53.050 0.174 0.000 0.845 123 N CB 0.315 38.856 38.487 0.089 0.000 1.073 123 N HN 0.579 nan 8.380 nan 0.000 0.496 124 A N -0.066 122.832 122.820 0.129 0.000 2.498 124 A HA 0.117 4.437 4.320 -0.000 0.000 0.239 124 A C 0.381 178.029 177.584 0.108 0.000 1.068 124 A CA -0.122 51.973 52.037 0.096 0.000 0.766 124 A CB 0.182 19.237 19.000 0.092 0.000 1.003 124 A HN 0.428 nan 8.150 nan 0.000 0.497 125 C N 3.905 123.243 119.300 0.062 0.000 2.210 125 C HA 0.355 4.815 4.460 -0.000 0.000 0.377 125 C C 0.631 175.686 174.990 0.108 0.000 1.037 125 C CA -0.666 58.386 59.018 0.057 0.000 1.405 125 C CB -1.969 25.747 27.740 -0.039 0.000 1.802 125 C HN 0.568 nan 8.230 nan 0.000 0.495 126 V N 3.668 123.684 119.914 0.172 0.000 2.637 126 V HA 0.234 4.354 4.120 -0.000 0.000 0.296 126 V C 1.041 177.233 176.094 0.163 0.000 1.046 126 V CA -0.111 62.275 62.300 0.144 0.000 1.066 126 V CB 0.628 32.535 31.823 0.141 0.000 0.968 126 V HN 0.892 nan 8.190 nan 0.000 0.483 127 A N 4.216 127.104 122.820 0.114 0.000 2.537 127 A HA 0.197 4.517 4.320 -0.000 0.000 0.260 127 A C 0.809 178.476 177.584 0.138 0.000 1.082 127 A CA 0.411 52.517 52.037 0.115 0.000 0.765 127 A CB -0.043 18.998 19.000 0.068 0.000 1.019 127 A HN 0.836 nan 8.150 nan 0.000 0.507 128 S N 2.872 118.691 115.700 0.200 0.000 3.170 128 S HA 0.471 4.941 4.470 -0.000 0.000 0.257 128 S C 0.335 175.085 174.600 0.250 0.000 1.284 128 S CA 0.063 58.411 58.200 0.248 0.000 0.973 128 S CB -0.749 62.619 63.200 0.280 0.000 1.330 128 S HN 1.043 nan 8.310 nan 0.000 0.493 129 T N 2.367 116.957 114.554 0.059 0.000 2.907 129 T HA 0.717 5.067 4.350 -0.000 0.000 0.292 129 T C -3.035 171.325 174.700 -0.567 0.000 1.043 129 T CA -2.038 59.927 62.100 -0.225 0.000 1.003 129 T CB 1.866 70.679 68.868 -0.093 0.000 1.084 129 T HN 0.279 nan 8.240 nan 0.000 0.483 130 P HA 0.302 nan 4.420 nan 0.000 0.279 130 P C -0.747 176.407 177.300 -0.243 0.000 1.282 130 P CA -0.312 62.323 63.100 -0.776 0.000 0.788 130 P CB 0.473 31.692 31.700 -0.802 0.000 1.139 131 D N -0.934 119.409 120.400 -0.095 0.000 2.390 131 D HA 0.009 4.649 4.640 -0.000 0.000 0.249 131 D C 0.980 177.300 176.300 0.034 0.000 1.144 131 D CA -0.191 53.816 54.000 0.012 0.000 0.880 131 D CB -0.004 40.823 40.800 0.046 0.000 1.182 131 D HN 0.186 nan 8.370 nan 0.000 0.451 132 F N 3.294 123.211 119.950 -0.055 0.000 2.046 132 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 132 F C 1.831 177.614 175.800 -0.029 0.000 1.123 132 F CA 1.724 59.698 58.000 -0.043 0.000 1.199 132 F CB -0.129 38.853 39.000 -0.030 0.000 0.972 132 F HN 0.558 nan 8.300 nan 0.000 0.474 133 E N 0.390 120.577 120.200 -0.023 0.000 2.085 133 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 133 E C 2.381 178.894 176.600 -0.144 0.000 0.994 133 E CA 1.484 57.804 56.400 -0.134 0.000 0.801 133 E CB -0.488 29.234 29.700 0.037 0.000 0.743 133 E HN 0.520 nan 8.360 nan 0.000 0.453 134 L N 0.862 122.041 121.223 -0.073 0.000 2.046 134 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 134 L C 2.241 179.055 176.870 -0.093 0.000 1.077 134 L CA 1.323 56.128 54.840 -0.058 0.000 0.747 134 L CB -0.253 41.800 42.059 -0.011 0.000 0.896 134 L HN 0.171 nan 8.230 nan 0.000 0.432 135 T N -0.131 114.346 114.554 -0.128 0.000 2.788 135 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 135 T C 1.641 176.228 174.700 -0.187 0.000 1.044 135 T CA 1.348 63.364 62.100 -0.141 0.000 1.139 135 T CB -0.246 68.536 68.868 -0.144 0.000 0.867 135 T HN 0.361 nan 8.240 nan 0.000 0.454 136 N N 1.025 119.558 118.700 -0.278 0.000 2.244 136 N HA 0.004 4.744 4.740 -0.000 0.000 0.183 136 N C 1.822 177.231 175.510 -0.167 0.000 1.016 136 N CA 0.807 53.697 53.050 -0.266 0.000 0.866 136 N CB -0.080 38.170 38.487 -0.396 0.000 0.980 136 N HN 0.438 nan 8.380 nan 0.000 0.430 137 K N 0.658 120.976 120.400 -0.137 0.000 2.097 137 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 137 K C 2.068 178.627 176.600 -0.069 0.000 1.050 137 K CA 0.537 56.772 56.287 -0.087 0.000 0.938 137 K CB -0.086 32.374 32.500 -0.066 0.000 0.718 137 K HN 0.135 nan 8.250 nan 0.000 0.442 138 L N 0.565 121.746 121.223 -0.071 0.000 2.017 138 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 138 L C 2.345 179.177 176.870 -0.064 0.000 1.073 138 L CA 1.047 55.872 54.840 -0.025 0.000 0.745 138 L CB -0.433 41.583 42.059 -0.071 0.000 0.894 138 L HN -0.004 nan 8.230 nan 0.000 0.432 139 V N -0.554 119.244 119.914 -0.193 0.000 2.332 139 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 139 V C 2.539 178.525 176.094 -0.179 0.000 1.055 139 V CA 2.412 64.520 62.300 -0.321 0.000 1.038 139 V CB -0.753 30.946 31.823 -0.207 0.000 0.651 139 V HN 0.507 nan 8.190 nan 0.000 0.450 140 T N -0.868 113.630 114.554 -0.093 0.000 2.708 140 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 140 T C 2.139 176.814 174.700 -0.042 0.000 1.037 140 T CA 1.955 64.026 62.100 -0.049 0.000 1.146 140 T CB -0.320 68.520 68.868 -0.046 0.000 0.865 140 T HN 0.518 nan 8.240 nan 0.000 0.435 141 S N 0.130 115.802 115.700 -0.046 0.000 2.368 141 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 141 S C 1.709 176.220 174.600 -0.149 0.000 1.029 141 S CA 0.905 59.053 58.200 -0.086 0.000 0.988 141 S CB -0.514 62.628 63.200 -0.095 0.000 0.838 141 S HN 0.417 nan 8.310 nan 0.000 0.462 142 F N 1.299 121.106 119.950 -0.238 0.000 2.325 142 F HA 0.098 4.625 4.527 0.000 0.000 0.299 142 F C 2.907 178.661 175.800 -0.076 0.000 1.090 142 F CA 1.076 58.933 58.000 -0.238 0.000 1.392 142 F CB -0.601 38.135 39.000 -0.440 0.000 1.053 142 F HN 0.241 nan 8.300 nan 0.000 0.521 143 S N -0.283 115.472 115.700 0.092 0.000 2.387 143 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 143 S C 2.106 176.748 174.600 0.071 0.000 1.026 143 S CA 0.958 59.258 58.200 0.167 0.000 0.972 143 S CB -0.127 63.163 63.200 0.151 0.000 0.814 143 S HN 0.256 nan 8.310 nan 0.000 0.477 144 K N 0.416 120.821 120.400 0.008 0.000 2.211 144 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 144 K C 1.684 178.266 176.600 -0.030 0.000 1.050 144 K CA 0.725 57.004 56.287 -0.014 0.000 0.945 144 K CB -0.071 32.408 32.500 -0.035 0.000 0.732 144 K HN 0.277 nan 8.250 nan 0.000 0.451 145 R N 0.975 121.436 120.500 -0.064 0.000 2.388 145 R HA 0.091 4.431 4.340 -0.000 0.000 0.247 145 R C -0.353 175.937 176.300 -0.015 0.000 0.931 145 R CA -0.133 55.920 56.100 -0.078 0.000 1.082 145 R CB 0.092 30.279 30.300 -0.188 0.000 1.135 145 R HN 0.170 nan 8.270 nan 0.000 0.525 146 N N 1.220 119.941 118.700 0.035 0.000 2.705 146 N HA -0.199 4.541 4.740 -0.000 0.000 0.255 146 N C -0.987 174.596 175.510 0.122 0.000 1.008 146 N CA 1.020 54.116 53.050 0.077 0.000 0.742 146 N CB -1.096 37.421 38.487 0.051 0.000 0.906 146 N HN 0.289 nan 8.380 nan 0.000 0.541 147 L N -0.223 121.115 121.223 0.192 0.000 2.325 147 L HA 0.370 4.710 4.340 -0.000 0.000 0.278 147 L C 0.792 177.912 176.870 0.417 0.000 1.023 147 L CA -1.014 54.016 54.840 0.317 0.000 0.811 147 L CB 1.414 43.640 42.059 0.278 0.000 1.249 147 L HN -0.108 nan 8.230 nan 0.000 0.431 148 K N 3.342 123.960 120.400 0.363 0.000 2.316 148 K HA 0.291 4.611 4.320 -0.000 0.000 0.289 148 K C -1.190 175.562 176.600 0.253 0.000 1.070 148 K CA 0.082 56.463 56.287 0.156 0.000 0.928 148 K CB 0.040 32.594 32.500 0.090 0.000 1.039 148 K HN 0.379 nan 8.250 nan 0.000 0.480 149 Y N 1.686 121.976 120.300 -0.016 0.000 2.609 149 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 149 Y C -1.464 174.240 175.900 -0.326 0.000 1.058 149 Y CA -1.445 56.648 58.100 -0.012 0.000 1.055 149 Y CB 1.008 39.475 38.460 0.011 0.000 1.292 149 Y HN 0.359 nan 8.280 nan 0.000 0.476 150 Y N 0.271 120.696 120.300 0.207 0.000 2.512 150 Y HA 0.665 5.215 4.550 -0.000 0.000 0.348 150 Y C -0.888 175.151 175.900 0.231 0.000 0.990 150 Y CA -1.478 56.712 58.100 0.150 0.000 1.033 150 Y CB 2.360 40.916 38.460 0.159 0.000 1.259 150 Y HN 0.561 nan 8.280 nan 0.000 0.461 151 V N 2.129 122.241 119.914 0.331 0.000 2.435 151 V HA 0.956 5.076 4.120 -0.000 0.000 0.290 151 V C 0.139 176.357 176.094 0.206 0.000 1.030 151 V CA -0.196 62.249 62.300 0.242 0.000 0.881 151 V CB 1.075 33.017 31.823 0.199 0.000 0.983 151 V HN 0.986 nan 8.190 nan 0.000 0.445 152 G N 3.515 112.418 108.800 0.173 0.000 2.349 152 G HA2 0.274 4.234 3.960 -0.000 0.000 0.294 152 G HA3 0.274 4.234 3.960 -0.000 0.000 0.294 152 G C -1.666 173.322 174.900 0.146 0.000 1.380 152 G CA -0.888 44.304 45.100 0.154 0.000 0.811 152 G HN 0.468 nan 8.290 nan 0.000 0.519 153 N N -0.625 118.160 118.700 0.140 0.000 2.483 153 N HA 0.620 5.360 4.740 -0.000 0.000 0.269 153 N C 0.253 175.850 175.510 0.146 0.000 1.209 153 N CA -0.059 53.084 53.050 0.155 0.000 0.969 153 N CB 1.834 40.411 38.487 0.150 0.000 1.173 153 N HN 1.069 nan 8.380 nan 0.000 0.475 154 V N -1.736 118.269 119.914 0.152 0.000 3.040 154 V HA 0.642 4.762 4.120 -0.000 0.000 0.312 154 V C -0.900 175.264 176.094 0.116 0.000 1.115 154 V CA -1.097 61.271 62.300 0.113 0.000 0.998 154 V CB 1.826 33.691 31.823 0.071 0.000 1.042 154 V HN 0.440 nan 8.190 nan 0.000 0.433 155 F N 2.352 122.218 119.950 -0.140 0.000 2.405 155 F HA 0.736 5.263 4.527 -0.000 0.000 0.355 155 F C 0.357 175.998 175.800 -0.266 0.000 1.121 155 F CA -0.688 57.104 58.000 -0.346 0.000 1.112 155 F CB 1.368 39.871 39.000 -0.828 0.000 1.126 155 F HN 0.584 nan 8.300 nan 0.000 0.481 156 S N 4.857 120.194 115.700 -0.606 0.000 2.473 156 S HA 0.205 4.675 4.470 -0.000 0.000 0.312 156 S C 0.030 174.045 174.600 -0.975 0.000 1.087 156 S CA -0.411 57.429 58.200 -0.599 0.000 1.077 156 S CB 0.214 63.269 63.200 -0.242 0.000 1.065 156 S HN 0.731 nan 8.310 nan 0.000 0.510 157 S N 1.739 116.743 115.700 -1.160 0.000 2.601 157 S HA 0.197 4.667 4.470 -0.000 0.000 0.271 157 S C 0.466 174.904 174.600 -0.270 0.000 1.305 157 S CA -0.517 57.176 58.200 -0.846 0.000 1.022 157 S CB 0.518 63.394 63.200 -0.540 0.000 0.940 157 S HN 0.617 nan 8.310 nan 0.000 0.525 158 D N 1.779 122.135 120.400 -0.073 0.000 2.423 158 D HA 0.235 4.875 4.640 -0.000 0.000 0.208 158 D C -0.012 176.324 176.300 0.060 0.000 1.068 158 D CA 0.296 54.308 54.000 0.020 0.000 0.860 158 D CB 0.559 41.411 40.800 0.087 0.000 0.992 158 D HN 0.507 nan 8.370 nan 0.000 0.504 159 A N 1.128 123.998 122.820 0.082 0.000 2.586 159 A HA 0.334 4.654 4.320 -0.000 0.000 0.320 159 A C -0.992 176.649 177.584 0.094 0.000 1.281 159 A CA -0.599 51.507 52.037 0.116 0.000 0.775 159 A CB -0.442 18.643 19.000 0.141 0.000 1.122 159 A HN 0.109 nan 8.150 nan 0.000 0.470 160 F N 3.090 122.968 119.950 -0.119 0.000 2.566 160 F HA 0.453 4.980 4.527 -0.000 0.000 0.349 160 F C 0.098 175.616 175.800 -0.470 0.000 1.245 160 F CA 1.007 58.813 58.000 -0.324 0.000 1.169 160 F CB -0.310 38.451 39.000 -0.399 0.000 1.470 160 F HN 0.736 nan 8.300 nan 0.000 0.634 161 Y N 1.687 122.039 120.300 0.087 0.000 4.019 161 Y HA -0.037 4.513 4.550 -0.000 0.000 0.350 161 Y C 0.710 176.623 175.900 0.023 0.000 0.860 161 Y CA -0.255 57.889 58.100 0.074 0.000 1.188 161 Y CB -1.234 37.319 38.460 0.156 0.000 0.803 161 Y HN 0.465 nan 8.280 nan 0.000 0.384 162 A N 2.565 125.472 122.820 0.144 0.000 2.440 162 A HA 0.395 4.715 4.320 -0.000 0.000 0.251 162 A C 0.384 178.015 177.584 0.080 0.000 1.089 162 A CA 0.015 52.127 52.037 0.124 0.000 0.779 162 A CB 0.071 19.156 19.000 0.142 0.000 1.022 162 A HN 0.347 nan 8.150 nan 0.000 0.492 163 E N 1.515 121.764 120.200 0.082 0.000 2.301 163 E HA 0.471 4.821 4.350 -0.000 0.000 0.275 163 E C -1.349 175.310 176.600 0.097 0.000 1.030 163 E CA -0.593 55.843 56.400 0.061 0.000 0.852 163 E CB 1.289 31.020 29.700 0.052 0.000 1.060 163 E HN 0.399 nan 8.360 nan 0.000 0.401 164 D N 2.398 122.863 120.400 0.108 0.000 2.354 164 D HA -0.020 4.620 4.640 -0.000 0.000 0.230 164 D C 0.380 176.770 176.300 0.151 0.000 1.361 164 D CA -0.438 53.665 54.000 0.172 0.000 0.992 164 D CB 0.999 42.012 40.800 0.355 0.000 1.409 164 D HN 0.692 nan 8.370 nan 0.000 0.573 165 E N 1.775 122.027 120.200 0.088 0.000 2.333 165 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 165 E C 0.272 176.912 176.600 0.066 0.000 1.007 165 E CA 0.950 57.389 56.400 0.064 0.000 0.845 165 E CB 0.172 29.893 29.700 0.035 0.000 0.766 165 E HN 0.476 nan 8.360 nan 0.000 0.507 166 E N -0.281 119.957 120.200 0.063 0.000 2.501 166 E HA 0.080 4.430 4.350 -0.000 0.000 0.201 166 E C 0.665 177.277 176.600 0.019 0.000 1.016 166 E CA -0.460 55.944 56.400 0.008 0.000 0.920 166 E CB -0.053 29.607 29.700 -0.067 0.000 1.023 166 E HN 0.164 nan 8.360 nan 0.000 0.474 167 F N 1.452 121.398 119.950 -0.006 0.000 2.024 167 F HA -0.388 4.139 4.527 -0.000 0.000 0.296 167 F C 2.072 177.931 175.800 0.098 0.000 1.137 167 F CA 1.816 59.865 58.000 0.082 0.000 1.200 167 F CB -0.353 38.722 39.000 0.126 0.000 0.954 167 F HN -0.131 nan 8.300 nan 0.000 0.497 168 V N 0.243 120.322 119.914 0.276 0.000 2.287 168 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 168 V C 2.426 178.518 176.094 -0.005 0.000 1.053 168 V CA 2.459 64.847 62.300 0.148 0.000 1.027 168 V CB -0.735 31.174 31.823 0.144 0.000 0.646 168 V HN 0.342 nan 8.190 nan 0.000 0.447 169 K N 0.061 120.440 120.400 -0.034 0.000 2.097 169 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 169 K C 2.288 178.780 176.600 -0.179 0.000 1.050 169 K CA 1.665 57.903 56.287 -0.082 0.000 0.938 169 K CB -0.141 32.318 32.500 -0.068 0.000 0.718 169 K HN 0.413 nan 8.250 nan 0.000 0.442 170 K N -0.115 120.108 120.400 -0.295 0.000 1.991 170 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 170 K C 1.816 178.024 176.600 -0.655 0.000 1.049 170 K CA 2.073 58.033 56.287 -0.545 0.000 0.932 170 K CB -0.306 31.721 32.500 -0.789 0.000 0.717 170 K HN 0.256 nan 8.250 nan 0.000 0.441 171 W N 1.062 122.114 121.300 -0.413 0.000 2.436 171 W HA -0.113 4.547 4.660 -0.000 0.000 0.284 171 W C 2.671 179.058 176.519 -0.220 0.000 1.225 171 W CA 1.035 58.136 57.345 -0.408 0.000 1.271 171 W CB -0.236 28.859 29.460 -0.608 0.000 1.114 171 W HN 0.288 nan 8.180 nan 0.000 0.559 172 S N -0.354 115.347 115.700 0.002 0.000 2.406 172 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 172 S C 1.849 176.439 174.600 -0.016 0.000 1.020 172 S CA 1.231 59.438 58.200 0.012 0.000 0.965 172 S CB -1.040 62.160 63.200 0.001 0.000 0.798 172 S HN 0.207 nan 8.310 nan 0.000 0.488 173 S N 1.434 117.089 115.700 -0.074 0.000 2.515 173 S HA 0.112 4.582 4.470 -0.000 0.000 0.231 173 S C 1.543 176.096 174.600 -0.078 0.000 0.987 173 S CA -0.061 58.092 58.200 -0.078 0.000 0.936 173 S CB -0.405 62.725 63.200 -0.116 0.000 0.766 173 S HN 0.575 nan 8.310 nan 0.000 0.528 174 R N 0.412 120.865 120.500 -0.079 0.000 2.388 174 R HA 0.324 4.664 4.340 -0.000 0.000 0.247 174 R C 1.273 177.593 176.300 0.034 0.000 0.931 174 R CA 0.372 56.443 56.100 -0.048 0.000 1.082 174 R CB 0.063 30.308 30.300 -0.090 0.000 1.135 174 R HN 0.546 nan 8.270 nan 0.000 0.525 175 G N 0.900 109.725 108.800 0.042 0.000 2.141 175 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 175 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 175 G C -0.419 174.540 174.900 0.099 0.000 0.982 175 G CA -0.424 44.718 45.100 0.069 0.000 0.662 175 G HN 0.310 nan 8.290 nan 0.000 0.527 176 N N 0.271 119.040 118.700 0.116 0.000 2.421 176 N HA 0.540 5.280 4.740 -0.000 0.000 0.285 176 N C 1.521 177.085 175.510 0.090 0.000 1.027 176 N CA 0.016 53.144 53.050 0.129 0.000 0.918 176 N CB 1.298 39.894 38.487 0.182 0.000 1.152 176 N HN 0.449 nan 8.380 nan 0.000 0.485 177 I N -1.868 118.745 120.570 0.072 0.000 3.860 177 I HA 0.478 4.648 4.170 -0.000 0.000 0.319 177 I C 0.451 176.562 176.117 -0.009 0.000 1.279 177 I CA -0.097 61.208 61.300 0.008 0.000 1.220 177 I CB 0.317 38.317 38.000 -0.001 0.000 1.027 177 I HN 0.269 nan 8.210 nan 0.000 0.428 178 A N 0.538 123.383 122.820 0.042 0.000 2.599 178 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 178 A C -1.483 176.141 177.584 0.068 0.000 1.101 178 A CA -0.486 51.575 52.037 0.041 0.000 0.674 178 A CB 1.972 20.988 19.000 0.026 0.000 1.277 178 A HN 0.038 nan 8.150 nan 0.000 0.419 179 V N 0.658 120.610 119.914 0.063 0.000 2.588 179 V HA 0.821 4.941 4.120 -0.000 0.000 0.304 179 V C -0.539 175.536 176.094 -0.032 0.000 1.042 179 V CA -0.050 62.272 62.300 0.037 0.000 0.877 179 V CB 1.386 33.324 31.823 0.192 0.000 0.996 179 V HN 1.176 nan 8.190 nan 0.000 0.425 180 E N 4.939 125.068 120.200 -0.119 0.000 2.391 180 E HA 0.442 4.792 4.350 -0.000 0.000 0.256 180 E C -0.721 175.770 176.600 -0.182 0.000 0.975 180 E CA -0.554 55.787 56.400 -0.100 0.000 0.881 180 E CB 2.042 31.700 29.700 -0.070 0.000 1.728 180 E HN 0.663 nan 8.360 nan 0.000 0.446 181 M N -0.008 119.512 119.600 -0.133 0.000 2.279 181 M HA 0.133 4.613 4.480 -0.000 0.000 0.299 181 M C 0.604 176.808 176.300 -0.161 0.000 0.970 181 M CA 0.087 55.295 55.300 -0.154 0.000 1.065 181 M CB 0.892 33.447 32.600 -0.074 0.000 1.669 181 M HN 0.380 nan 8.290 nan 0.000 0.582 182 E N -0.754 119.336 120.200 -0.184 0.000 2.759 182 E HA 0.173 4.523 4.350 -0.000 0.000 0.220 182 E C 1.089 177.483 176.600 -0.342 0.000 0.974 182 E CA 0.038 56.291 56.400 -0.245 0.000 1.148 182 E CB -0.589 28.939 29.700 -0.286 0.000 1.059 182 E HN 0.283 nan 8.360 nan 0.000 0.493 183 C N 1.400 120.471 119.300 -0.382 0.000 2.446 183 C HA 0.083 4.543 4.460 -0.000 0.000 0.277 183 C C 2.862 177.411 174.990 -0.735 0.000 1.275 183 C CA 1.403 60.001 59.018 -0.700 0.000 1.727 183 C CB -0.873 26.496 27.740 -0.619 0.000 2.010 183 C HN 0.644 nan 8.230 nan 0.000 0.486 184 A N 0.082 122.707 122.820 -0.326 0.000 1.908 184 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 184 A C 2.183 179.723 177.584 -0.074 0.000 1.181 184 A CA 2.569 54.527 52.037 -0.133 0.000 0.627 184 A CB -1.025 17.928 19.000 -0.078 0.000 0.818 184 A HN 0.576 nan 8.150 nan 0.000 0.445 185 T N -0.044 114.418 114.554 -0.154 0.000 2.777 185 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 185 T C 1.850 176.402 174.700 -0.247 0.000 1.040 185 T CA 1.395 63.328 62.100 -0.277 0.000 1.141 185 T CB -0.362 68.309 68.868 -0.328 0.000 0.868 185 T HN 0.351 nan 8.240 nan 0.000 0.444 186 L N 0.710 121.760 121.223 -0.288 0.000 1.989 186 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 186 L C 2.058 178.946 176.870 0.031 0.000 1.071 186 L CA 1.774 56.490 54.840 -0.206 0.000 0.749 186 L CB -0.891 40.978 42.059 -0.317 0.000 0.890 186 L HN 0.316 nan 8.230 nan 0.000 0.431 187 F N -0.832 119.102 119.950 -0.026 0.000 2.075 187 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 187 F C 2.356 178.141 175.800 -0.024 0.000 1.113 187 F CA 1.189 59.191 58.000 0.005 0.000 1.218 187 F CB -0.910 38.104 39.000 0.024 0.000 0.984 187 F HN 0.080 nan 8.300 nan 0.000 0.472 188 T N 0.834 115.477 114.554 0.149 0.000 2.708 188 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 188 T C 1.828 176.463 174.700 -0.109 0.000 1.037 188 T CA 1.145 63.269 62.100 0.041 0.000 1.146 188 T CB -0.516 68.399 68.868 0.079 0.000 0.865 188 T HN 0.057 nan 8.240 nan 0.000 0.435 189 L N 1.110 122.205 121.223 -0.214 0.000 2.083 189 L HA -0.001 4.339 4.340 -0.000 0.000 0.209 189 L C 2.479 179.100 176.870 -0.416 0.000 1.083 189 L CA 1.555 56.149 54.840 -0.411 0.000 0.752 189 L CB -0.780 41.021 42.059 -0.429 0.000 0.899 189 L HN 0.104 nan 8.230 nan 0.000 0.433 190 S N -0.728 114.898 115.700 -0.122 0.000 2.382 190 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 190 S C 1.970 176.481 174.600 -0.148 0.000 1.027 190 S CA 1.148 59.337 58.200 -0.018 0.000 0.991 190 S CB -0.205 63.182 63.200 0.312 0.000 0.823 190 S HN 0.280 nan 8.310 nan 0.000 0.469 191 K N 1.260 121.609 120.400 -0.085 0.000 2.057 191 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 191 K C 1.870 178.379 176.600 -0.152 0.000 1.049 191 K CA 0.818 57.059 56.287 -0.077 0.000 0.931 191 K CB -0.729 31.758 32.500 -0.022 0.000 0.714 191 K HN 0.170 nan 8.250 nan 0.000 0.440 192 V N 1.044 120.825 119.914 -0.222 0.000 2.358 192 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 192 V C 1.841 177.733 176.094 -0.337 0.000 1.047 192 V CA 1.511 63.668 62.300 -0.240 0.000 1.035 192 V CB -0.280 31.389 31.823 -0.257 0.000 0.658 192 V HN 0.205 nan 8.190 nan 0.000 0.452 193 K N -0.092 119.945 120.400 -0.604 0.000 2.418 193 K HA 0.170 4.490 4.320 -0.000 0.000 0.195 193 K C 1.511 177.709 176.600 -0.670 0.000 1.035 193 K CA 0.861 56.645 56.287 -0.839 0.000 1.003 193 K CB -0.014 31.382 32.500 -1.841 0.000 0.793 193 K HN 0.591 nan 8.250 nan 0.000 0.494 194 G N 1.359 109.906 108.800 -0.422 0.000 2.137 194 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.237 194 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.237 194 G C -0.336 174.584 174.900 0.032 0.000 1.002 194 G CA -0.138 44.869 45.100 -0.154 0.000 0.702 194 G HN 0.075 nan 8.290 nan 0.000 0.515 195 W N 0.163 121.511 121.300 0.080 0.000 2.359 195 W HA 0.655 5.315 4.660 0.000 0.000 0.344 195 W C 0.610 177.197 176.519 0.114 0.000 1.170 195 W CA -1.336 56.086 57.345 0.128 0.000 1.296 195 W CB 0.637 30.270 29.460 0.287 0.000 1.197 195 W HN -0.031 nan 8.180 nan 0.000 0.618 196 K N 1.645 122.242 120.400 0.329 0.000 2.253 196 K HA 0.466 4.786 4.320 -0.000 0.000 0.277 196 K C -0.377 176.370 176.600 0.244 0.000 1.053 196 K CA -0.112 56.297 56.287 0.204 0.000 0.892 196 K CB 1.229 33.794 32.500 0.108 0.000 1.102 196 K HN 0.219 nan 8.250 nan 0.000 0.469 197 S N 1.003 116.849 115.700 0.244 0.000 2.599 197 S HA 0.864 5.334 4.470 -0.000 0.000 0.287 197 S C -1.256 173.470 174.600 0.211 0.000 1.105 197 S CA -0.853 57.523 58.200 0.292 0.000 0.899 197 S CB 2.046 65.494 63.200 0.413 0.000 1.100 197 S HN 0.709 nan 8.310 nan 0.000 0.482 198 A N 0.884 123.864 122.820 0.267 0.000 2.581 198 A HA 0.916 5.236 4.320 -0.000 0.000 0.290 198 A C -1.236 176.543 177.584 0.325 0.000 1.119 198 A CA -0.743 51.431 52.037 0.229 0.000 0.670 198 A CB 1.507 20.561 19.000 0.089 0.000 1.280 198 A HN 0.630 nan 8.150 nan 0.000 0.425 199 T N -0.091 114.642 114.554 0.299 0.000 2.982 199 T HA 0.604 4.954 4.350 -0.000 0.000 0.321 199 T C -1.464 173.341 174.700 0.175 0.000 1.229 199 T CA -0.376 61.876 62.100 0.254 0.000 1.044 199 T CB 1.632 70.656 68.868 0.260 0.000 1.184 199 T HN 1.039 nan 8.240 nan 0.000 0.477 200 V N 3.396 123.425 119.914 0.192 0.000 2.709 200 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 200 V C -0.937 175.318 176.094 0.269 0.000 1.062 200 V CA -0.829 61.565 62.300 0.156 0.000 0.901 200 V CB 1.872 33.743 31.823 0.080 0.000 1.003 200 V HN 0.705 nan 8.190 nan 0.000 0.425 201 L N 3.826 125.172 121.223 0.205 0.000 2.354 201 L HA 0.719 5.059 4.340 -0.000 0.000 0.269 201 L C -0.733 176.247 176.870 0.183 0.000 1.005 201 L CA -1.041 53.883 54.840 0.141 0.000 0.819 201 L CB 2.303 44.411 42.059 0.083 0.000 1.311 201 L HN 0.317 nan 8.230 nan 0.000 0.423 202 V N 2.562 122.510 119.914 0.057 0.000 2.407 202 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 202 V C 0.166 176.238 176.094 -0.036 0.000 1.037 202 V CA -0.695 61.612 62.300 0.013 0.000 0.900 202 V CB 1.810 33.611 31.823 -0.037 0.000 0.983 202 V HN 0.416 nan 8.190 nan 0.000 0.459 203 V N 5.367 125.247 119.914 -0.057 0.000 2.421 203 V HA 0.113 4.233 4.120 -0.000 0.000 0.271 203 V C 1.196 177.261 176.094 -0.048 0.000 1.031 203 V CA 0.798 63.072 62.300 -0.043 0.000 1.032 203 V CB 0.970 32.767 31.823 -0.043 0.000 1.009 203 V HN 1.108 nan 8.190 nan 0.000 0.477 204 S N 1.628 117.309 115.700 -0.031 0.000 2.559 204 S HA 0.268 4.738 4.470 -0.000 0.000 0.226 204 S C 0.062 174.655 174.600 -0.012 0.000 1.000 204 S CA -0.274 57.913 58.200 -0.023 0.000 0.948 204 S CB 0.300 63.489 63.200 -0.018 0.000 0.870 204 S HN 0.726 nan 8.310 nan 0.000 0.497 205 D N 0.513 120.903 120.400 -0.016 0.000 2.648 205 D HA 0.350 4.990 4.640 -0.000 0.000 0.244 205 D C -2.193 174.091 176.300 -0.027 0.000 1.244 205 D CA -0.332 53.660 54.000 -0.015 0.000 0.772 205 D CB 1.592 42.389 40.800 -0.005 0.000 1.379 205 D HN 0.023 nan 8.370 nan 0.000 0.428 206 N N 2.983 121.666 118.700 -0.029 0.000 2.540 206 N HA 0.219 4.959 4.740 -0.000 0.000 0.275 206 N C 0.479 175.974 175.510 -0.026 0.000 1.053 206 N CA -0.304 52.721 53.050 -0.040 0.000 0.876 206 N CB 1.114 39.569 38.487 -0.053 0.000 1.284 206 N HN 0.457 nan 8.380 nan 0.000 0.518 207 L N 1.037 122.253 121.223 -0.012 0.000 2.456 207 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 207 L C 1.310 178.189 176.870 0.016 0.000 1.148 207 L CA 0.475 55.319 54.840 0.008 0.000 0.825 207 L CB -0.341 41.752 42.059 0.056 0.000 0.937 207 L HN 0.435 nan 8.230 nan 0.000 0.450 218 E N 1.685 121.898 120.200 0.022 0.000 2.160 218 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 218 E C 2.070 178.687 176.600 0.029 0.000 0.991 218 E CA 1.374 57.790 56.400 0.027 0.000 0.810 218 E CB 0.115 29.827 29.700 0.021 0.000 0.742 218 E HN 0.290 nan 8.360 nan 0.000 0.466 219 L N 0.879 122.114 121.223 0.021 0.000 2.109 219 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 219 L C 2.124 179.017 176.870 0.038 0.000 1.086 219 L CA 1.240 56.091 54.840 0.018 0.000 0.760 219 L CB -0.063 41.999 42.059 0.006 0.000 0.910 219 L HN 0.155 nan 8.230 nan 0.000 0.437 220 E N -0.219 120.004 120.200 0.038 0.000 2.085 220 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 220 E C 2.006 178.650 176.600 0.072 0.000 0.994 220 E CA 1.277 57.706 56.400 0.048 0.000 0.801 220 E CB 0.023 29.744 29.700 0.035 0.000 0.743 220 E HN 0.172 nan 8.360 nan 0.000 0.453 221 K N 1.013 121.454 120.400 0.069 0.000 2.057 221 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 221 K C 2.171 178.853 176.600 0.137 0.000 1.049 221 K CA 1.634 57.972 56.287 0.086 0.000 0.931 221 K CB -0.584 31.959 32.500 0.070 0.000 0.714 221 K HN -0.014 nan 8.250 nan 0.000 0.440 222 S N -0.652 115.131 115.700 0.138 0.000 2.356 222 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 222 S C 1.910 176.724 174.600 0.356 0.000 1.032 222 S CA 1.494 59.822 58.200 0.213 0.000 1.005 222 S CB -0.429 62.797 63.200 0.044 0.000 0.867 222 S HN 0.147 nan 8.310 nan 0.000 0.449 223 V N 2.388 122.451 119.914 0.248 0.000 2.343 223 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 223 V C 2.671 178.979 176.094 0.355 0.000 1.051 223 V CA 1.861 64.349 62.300 0.313 0.000 1.036 223 V CB -0.576 31.335 31.823 0.148 0.000 0.654 223 V HN 0.504 nan 8.190 nan 0.000 0.451 224 M N -0.539 119.187 119.600 0.209 0.000 2.117 224 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 224 M C 2.031 178.390 176.300 0.098 0.000 1.065 224 M CA 1.703 57.084 55.300 0.135 0.000 1.114 224 M CB -1.292 31.360 32.600 0.085 0.000 1.361 224 M HN 0.362 nan 8.290 nan 0.000 0.408 225 D N -0.026 120.453 120.400 0.131 0.000 2.097 225 D HA -0.097 4.543 4.640 -0.000 0.000 0.195 225 D C 1.980 178.224 176.300 -0.093 0.000 0.989 225 D CA 1.742 55.773 54.000 0.052 0.000 0.827 225 D CB -0.631 40.254 40.800 0.141 0.000 0.966 225 D HN 0.440 nan 8.370 nan 0.000 0.456 226 G N 0.660 109.490 108.800 0.050 0.000 2.422 226 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 226 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 226 G C 1.711 176.342 174.900 -0.448 0.000 1.146 226 G CA 1.245 46.228 45.100 -0.194 0.000 0.769 226 G HN 0.397 nan 8.290 nan 0.000 0.547 227 A N 0.971 123.600 122.820 -0.317 0.000 1.908 227 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 227 A C 2.308 179.672 177.584 -0.367 0.000 1.181 227 A CA 2.007 53.778 52.037 -0.444 0.000 0.627 227 A CB -0.355 18.587 19.000 -0.098 0.000 0.818 227 A HN 0.403 nan 8.150 nan 0.000 0.445 228 K N -0.325 119.921 120.400 -0.257 0.000 2.097 228 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 228 K C 2.280 178.709 176.600 -0.286 0.000 1.049 228 K CA 1.097 57.267 56.287 -0.194 0.000 0.933 228 K CB -0.317 32.129 32.500 -0.091 0.000 0.717 228 K HN 0.442 nan 8.250 nan 0.000 0.442 229 A N 1.006 123.544 122.820 -0.471 0.000 1.930 229 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 229 A C 2.360 179.704 177.584 -0.400 0.000 1.175 229 A CA 1.243 52.917 52.037 -0.606 0.000 0.627 229 A CB -0.526 17.617 19.000 -1.429 0.000 0.815 229 A HN 0.065 nan 8.150 nan 0.000 0.443 230 V N -0.014 119.676 119.914 -0.374 0.000 2.358 230 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 230 V C 2.516 178.452 176.094 -0.263 0.000 1.047 230 V CA 1.754 63.913 62.300 -0.235 0.000 1.035 230 V CB -0.666 30.966 31.823 -0.318 0.000 0.658 230 V HN 0.561 nan 8.190 nan 0.000 0.452 231 L N -0.271 120.714 121.223 -0.397 0.000 2.131 231 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 231 L C 2.342 178.979 176.870 -0.387 0.000 1.092 231 L CA 1.360 55.846 54.840 -0.590 0.000 0.759 231 L CB -0.644 40.697 42.059 -1.197 0.000 0.903 231 L HN 0.359 nan 8.230 nan 0.000 0.435 232 D N -0.645 119.645 120.400 -0.183 0.000 2.117 232 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 232 D C 2.156 178.435 176.300 -0.035 0.000 0.982 232 D CA 1.683 55.690 54.000 0.011 0.000 0.828 232 D CB -0.197 40.591 40.800 -0.020 0.000 0.967 232 D HN 0.252 nan 8.370 nan 0.000 0.464 233 T N 1.373 115.878 114.554 -0.082 0.000 2.708 233 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 233 T C 2.215 176.883 174.700 -0.053 0.000 1.037 233 T CA 0.475 62.540 62.100 -0.057 0.000 1.146 233 T CB -0.312 68.529 68.868 -0.046 0.000 0.865 233 T HN 0.116 nan 8.240 nan 0.000 0.435 234 L N 1.258 122.433 121.223 -0.079 0.000 2.191 234 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 234 L C 2.486 179.329 176.870 -0.045 0.000 1.103 234 L CA 1.391 56.187 54.840 -0.073 0.000 0.769 234 L CB -0.566 41.428 42.059 -0.109 0.000 0.908 234 L HN 0.458 nan 8.230 nan 0.000 0.438 235 T N -4.867 109.677 114.554 -0.017 0.000 3.134 235 T HA 0.140 4.490 4.350 -0.000 0.000 0.260 235 T C 0.711 175.423 174.700 0.021 0.000 1.027 235 T CA 0.046 62.163 62.100 0.027 0.000 0.913 235 T CB 0.025 68.965 68.868 0.120 0.000 1.046 235 T HN 0.249 nan 8.240 nan 0.000 0.553 236 S N 0.000 115.701 115.700 0.002 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 236 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517