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 1n6n_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESRVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPMYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFMETSA DATA SEQUENCE KTSMNVNEIF MAIAKKL 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 15 G C 0.000 174.910 174.900 0.017 0.000 0.946 15 G CA 0.000 45.110 45.100 0.016 0.000 0.502 16 N N -0.738 117.972 118.700 0.016 0.000 2.205 16 N HA 0.124 4.862 4.740 -0.003 0.000 0.201 16 N C 0.286 175.807 175.510 0.018 0.000 1.128 16 N CA -0.181 52.879 53.050 0.016 0.000 0.867 16 N CB 0.665 39.160 38.487 0.013 0.000 0.996 16 N HN 0.405 nan 8.380 nan 0.000 0.503 17 K N 0.719 121.131 120.400 0.019 0.000 2.218 17 K HA 0.347 4.665 4.320 -0.003 0.000 0.276 17 K C -0.522 176.094 176.600 0.027 0.000 1.022 17 K CA -0.179 56.120 56.287 0.021 0.000 0.946 17 K CB 1.247 33.758 32.500 0.018 0.000 1.000 17 K HN 0.126 nan 8.250 nan 0.000 0.468 18 I N 2.885 123.472 120.570 0.028 0.000 2.466 18 I HA 0.263 4.431 4.170 -0.003 0.000 0.289 18 I C -0.700 175.441 176.117 0.039 0.000 1.026 18 I CA -0.835 60.487 61.300 0.036 0.000 1.078 18 I CB 1.738 39.760 38.000 0.035 0.000 1.249 18 I HN 0.588 nan 8.210 nan 0.000 0.429 19 C N 4.451 123.780 119.300 0.048 0.000 2.561 19 C HA 0.620 5.079 4.460 -0.003 0.000 0.319 19 C C -0.227 174.813 174.990 0.083 0.000 1.198 19 C CA -0.532 58.518 59.018 0.054 0.000 1.665 19 C CB 1.822 29.582 27.740 0.033 0.000 2.258 19 C HN 0.731 nan 8.230 nan 0.000 0.493 20 Q N 1.677 121.539 119.800 0.104 0.000 2.331 20 Q HA 0.782 5.120 4.340 -0.003 0.000 0.272 20 Q C -1.572 174.549 176.000 0.202 0.000 1.062 20 Q CA -0.379 55.495 55.803 0.117 0.000 0.806 20 Q CB 1.828 30.614 28.738 0.080 0.000 1.312 20 Q HN 0.761 nan 8.270 nan 0.000 0.431 21 F N -0.066 119.855 119.950 -0.049 0.000 2.645 21 F HA 0.618 5.145 4.527 0.000 0.000 0.310 21 F C -1.817 174.016 175.800 0.055 0.000 1.102 21 F CA -1.098 56.892 58.000 -0.016 0.000 0.952 21 F CB 1.308 40.260 39.000 -0.079 0.000 1.326 21 F HN 0.306 nan 8.300 nan 0.000 0.456 22 K N 3.105 123.553 120.400 0.080 0.000 2.211 22 K HA 0.651 4.969 4.320 -0.003 0.000 0.275 22 K C -1.415 175.275 176.600 0.150 0.000 1.024 22 K CA -0.656 55.678 56.287 0.077 0.000 0.887 22 K CB 2.136 34.785 32.500 0.249 0.000 1.084 22 K HN 0.792 nan 8.250 nan 0.000 0.463 23 L N 3.053 124.323 121.223 0.079 0.000 2.365 23 L HA 0.569 4.907 4.340 -0.003 0.000 0.273 23 L C -1.357 175.672 176.870 0.265 0.000 1.000 23 L CA -0.998 53.977 54.840 0.224 0.000 0.819 23 L CB 1.912 44.117 42.059 0.243 0.000 1.284 23 L HN 0.439 nan 8.230 nan 0.000 0.418 24 V N 5.474 125.537 119.914 0.249 0.000 2.680 24 V HA 0.578 4.696 4.120 -0.003 0.000 0.309 24 V C -0.972 175.193 176.094 0.118 0.000 1.052 24 V CA -0.526 61.919 62.300 0.241 0.000 0.908 24 V CB 2.107 34.090 31.823 0.267 0.000 1.001 24 V HN 0.682 nan 8.190 nan 0.000 0.431 25 L N 6.852 128.118 121.223 0.070 0.000 2.322 25 L HA 0.674 5.013 4.340 -0.003 0.000 0.281 25 L C -0.546 176.246 176.870 -0.131 0.000 1.014 25 L CA 0.052 54.879 54.840 -0.021 0.000 0.815 25 L CB 1.665 43.725 42.059 0.002 0.000 1.247 25 L HN 0.509 nan 8.230 nan 0.000 0.421 26 L N 2.193 123.264 121.223 -0.254 0.000 2.371 26 L HA 1.025 5.363 4.340 -0.003 0.000 0.262 26 L C -0.016 176.542 176.870 -0.520 0.000 1.006 26 L CA -0.609 53.871 54.840 -0.600 0.000 0.818 26 L CB 2.351 43.821 42.059 -0.981 0.000 1.354 26 L HN 0.702 nan 8.230 nan 0.000 0.415 27 G N 0.478 108.938 108.800 -0.566 0.000 2.347 27 G HA2 0.101 4.059 3.960 -0.003 0.000 0.303 27 G HA3 0.101 4.059 3.960 -0.003 0.000 0.303 27 G C -1.732 173.280 174.900 0.186 0.000 1.481 27 G CA -0.847 44.218 45.100 -0.058 0.000 0.914 27 G HN 0.630 nan 8.290 nan 0.000 0.638 28 E N 0.230 120.605 120.200 0.293 0.000 2.467 28 E HA 0.330 4.678 4.350 -0.003 0.000 0.264 28 E C 0.929 177.634 176.600 0.175 0.000 1.020 28 E CA 0.365 56.913 56.400 0.247 0.000 0.945 28 E CB 0.502 30.325 29.700 0.204 0.000 0.942 28 E HN 0.635 nan 8.360 nan 0.000 0.449 29 S N 2.804 118.604 115.700 0.167 0.000 2.558 29 S HA -0.004 4.464 4.470 -0.003 0.000 0.288 29 S C 0.219 174.887 174.600 0.115 0.000 1.318 29 S CA 0.706 58.989 58.200 0.137 0.000 1.056 29 S CB 0.089 63.376 63.200 0.144 0.000 0.853 29 S HN 0.763 nan 8.310 nan 0.000 0.505 30 R N 0.245 120.804 120.500 0.097 0.000 3.840 30 R HA -0.155 4.183 4.340 -0.003 0.000 0.464 30 R C 1.026 177.378 176.300 0.087 0.000 0.986 30 R CA 0.959 57.111 56.100 0.087 0.000 1.305 30 R CB -2.885 27.467 30.300 0.087 0.000 1.950 30 R HN 0.722 nan 8.270 nan 0.000 0.526 31 V N -3.050 116.919 119.914 0.092 0.000 3.041 31 V HA 0.337 4.455 4.120 -0.003 0.000 0.260 31 V C 1.334 177.464 176.094 0.061 0.000 1.105 31 V CA 1.623 63.974 62.300 0.085 0.000 1.125 31 V CB 0.484 32.372 31.823 0.107 0.000 0.730 31 V HN 0.608 nan 8.190 nan 0.000 0.479 32 G N -0.002 108.837 108.800 0.064 0.000 2.148 32 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.157 32 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.157 32 G C 0.546 175.480 174.900 0.056 0.000 1.012 32 G CA 0.247 45.388 45.100 0.069 0.000 0.677 32 G HN 0.456 nan 8.290 nan 0.000 0.506 33 K N 0.573 120.997 120.400 0.041 0.000 2.009 33 K HA -0.072 4.246 4.320 -0.003 0.000 0.210 33 K C 2.596 179.219 176.600 0.039 0.000 1.049 33 K CA 1.829 58.134 56.287 0.031 0.000 0.929 33 K CB -0.266 32.238 32.500 0.007 0.000 0.714 33 K HN 0.302 nan 8.250 nan 0.000 0.440 34 S N 0.796 116.512 115.700 0.026 0.000 2.382 34 S HA -0.096 4.372 4.470 -0.003 0.000 0.228 34 S C 2.098 176.706 174.600 0.013 0.000 1.027 34 S CA 1.280 59.487 58.200 0.012 0.000 0.991 34 S CB -0.123 63.078 63.200 0.003 0.000 0.823 34 S HN 0.219 nan 8.310 nan 0.000 0.469 35 S N 1.736 117.458 115.700 0.037 0.000 2.383 35 S HA 0.060 4.528 4.470 -0.003 0.000 0.227 35 S C 1.792 176.451 174.600 0.099 0.000 1.026 35 S CA 0.770 59.012 58.200 0.069 0.000 0.981 35 S CB -0.387 62.931 63.200 0.197 0.000 0.818 35 S HN 0.350 nan 8.310 nan 0.000 0.472 36 L N 1.045 122.329 121.223 0.102 0.000 2.017 36 L HA -0.112 4.227 4.340 -0.003 0.000 0.208 36 L C 2.333 179.299 176.870 0.161 0.000 1.073 36 L CA 0.995 55.916 54.840 0.136 0.000 0.745 36 L CB -0.628 41.511 42.059 0.133 0.000 0.894 36 L HN 0.208 nan 8.230 nan 0.000 0.432 37 V N -0.118 119.869 119.914 0.121 0.000 2.358 37 V HA -0.285 3.833 4.120 -0.003 0.000 0.246 37 V C 2.356 178.424 176.094 -0.043 0.000 1.047 37 V CA 1.566 63.899 62.300 0.055 0.000 1.035 37 V CB -0.412 31.425 31.823 0.023 0.000 0.658 37 V HN 0.345 nan 8.190 nan 0.000 0.452 38 L N -0.167 121.025 121.223 -0.052 0.000 2.083 38 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 38 L C 2.756 179.564 176.870 -0.105 0.000 1.083 38 L CA 1.666 56.439 54.840 -0.111 0.000 0.752 38 L CB -0.553 41.405 42.059 -0.168 0.000 0.899 38 L HN 0.297 nan 8.230 nan 0.000 0.433 39 R N 0.261 120.741 120.500 -0.033 0.000 2.075 39 R HA -0.216 4.122 4.340 -0.003 0.000 0.232 39 R C 2.162 178.439 176.300 -0.038 0.000 1.126 39 R CA 1.663 57.756 56.100 -0.013 0.000 0.963 39 R CB -0.835 29.494 30.300 0.048 0.000 0.858 39 R HN 0.240 nan 8.270 nan 0.000 0.435 40 F N -0.178 119.623 119.950 -0.248 0.000 2.146 40 F HA -0.034 4.492 4.527 -0.002 0.000 0.298 40 F C 1.733 177.278 175.800 -0.424 0.000 1.096 40 F CA 1.360 59.101 58.000 -0.433 0.000 1.275 40 F CB -0.301 38.133 39.000 -0.942 0.000 1.008 40 F HN -0.100 nan 8.300 nan 0.000 0.480 41 V N 0.109 119.734 119.914 -0.481 0.000 2.379 41 V HA -0.147 3.971 4.120 -0.003 0.000 0.243 41 V C 1.868 177.750 176.094 -0.354 0.000 1.035 41 V CA 1.929 63.918 62.300 -0.518 0.000 1.035 41 V CB -0.431 31.178 31.823 -0.356 0.000 0.673 41 V HN 0.208 nan 8.190 nan 0.000 0.457 42 K N -0.565 119.690 120.400 -0.242 0.000 2.374 42 K HA 0.336 4.654 4.320 -0.003 0.000 0.202 42 K C 1.260 177.778 176.600 -0.137 0.000 1.040 42 K CA 0.620 56.804 56.287 -0.171 0.000 1.085 42 K CB 1.074 33.499 32.500 -0.125 0.000 0.873 42 K HN 0.463 nan 8.250 nan 0.000 0.539 43 G N 2.660 111.374 108.800 -0.144 0.000 2.198 43 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.260 43 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.260 43 G C -0.259 174.603 174.900 -0.063 0.000 1.025 43 G CA 0.484 45.527 45.100 -0.095 0.000 0.769 43 G HN 0.362 nan 8.290 nan 0.000 0.507 44 Q N -1.507 118.239 119.800 -0.091 0.000 2.297 44 Q HA 0.813 5.152 4.340 -0.003 0.000 0.269 44 Q C -0.950 174.973 176.000 -0.128 0.000 1.051 44 Q CA -1.011 54.723 55.803 -0.115 0.000 0.869 44 Q CB 2.156 30.777 28.738 -0.195 0.000 1.346 44 Q HN 0.454 nan 8.270 nan 0.000 0.457 45 F N 0.526 120.302 119.950 -0.289 0.000 2.588 45 F HA 0.370 4.895 4.527 -0.003 0.000 0.318 45 F C -1.635 174.049 175.800 -0.194 0.000 1.155 45 F CA -0.423 57.419 58.000 -0.263 0.000 0.967 45 F CB 1.464 40.387 39.000 -0.128 0.000 1.236 45 F HN 0.565 nan 8.300 nan 0.000 0.455 46 H N 4.321 122.775 119.070 -1.028 0.000 2.587 46 H HA 0.221 4.775 4.556 -0.003 0.000 0.325 46 H C 0.403 175.075 175.328 -1.092 0.000 1.012 46 H CA -0.658 54.936 56.048 -0.756 0.000 1.213 46 H CB 1.947 31.499 29.762 -0.349 0.000 1.431 46 H HN 0.676 nan 8.280 nan 0.000 0.492 47 E N 2.736 122.465 120.200 -0.785 0.000 2.265 47 E HA -0.097 4.251 4.350 -0.003 0.000 0.196 47 E C -0.105 176.033 176.600 -0.769 0.000 0.996 47 E CA 1.204 57.135 56.400 -0.782 0.000 0.832 47 E CB 0.075 29.245 29.700 -0.884 0.000 0.756 47 E HN 0.612 nan 8.360 nan 0.000 0.491 48 F N 0.404 120.287 119.950 -0.111 0.000 2.850 48 F HA 0.305 4.831 4.527 -0.003 0.000 0.306 48 F C 0.362 176.126 175.800 -0.059 0.000 1.162 48 F CA -0.872 57.089 58.000 -0.065 0.000 1.327 48 F CB 0.066 39.031 39.000 -0.057 0.000 0.953 48 F HN -0.197 nan 8.300 nan 0.000 0.507 49 Q N 2.320 122.134 119.800 0.023 0.000 2.263 49 Q HA -0.013 4.325 4.340 -0.003 0.000 0.289 49 Q C 0.033 176.064 176.000 0.053 0.000 1.061 49 Q CA 0.341 56.165 55.803 0.034 0.000 0.927 49 Q CB 0.410 29.135 28.738 -0.021 0.000 1.154 49 Q HN 0.332 nan 8.270 nan 0.000 0.378 50 E N 1.878 122.110 120.200 0.052 0.000 2.366 50 E HA 0.178 4.526 4.350 -0.003 0.000 0.266 50 E C -0.806 175.823 176.600 0.048 0.000 1.051 50 E CA -0.039 56.391 56.400 0.051 0.000 0.884 50 E CB 0.872 30.596 29.700 0.039 0.000 1.006 50 E HN 0.604 nan 8.360 nan 0.000 0.417 51 S N 2.502 118.238 115.700 0.059 0.000 2.552 51 S HA 0.028 4.497 4.470 -0.003 0.000 0.289 51 S C -0.307 174.321 174.600 0.046 0.000 1.304 51 S CA -0.288 57.951 58.200 0.065 0.000 1.063 51 S CB 0.146 63.403 63.200 0.095 0.000 0.848 51 S HN 0.541 nan 8.310 nan 0.000 0.499 52 T N 5.466 120.030 114.554 0.017 0.000 2.919 52 T HA 0.304 4.652 4.350 -0.003 0.000 0.302 52 T C 0.146 174.779 174.700 -0.110 0.000 1.031 52 T CA -0.024 62.052 62.100 -0.040 0.000 1.127 52 T CB 0.167 68.995 68.868 -0.066 0.000 0.952 52 T HN 0.549 nan 8.240 nan 0.000 0.540 53 I N 2.948 123.439 120.570 -0.132 0.000 2.330 53 I HA 0.403 4.572 4.170 -0.003 0.000 0.286 53 I C 1.325 177.229 176.117 -0.355 0.000 1.025 53 I CA 0.001 61.183 61.300 -0.197 0.000 1.197 53 I CB 0.537 38.543 38.000 0.011 0.000 1.358 53 I HN 0.953 nan 8.210 nan 0.000 0.467 54 G N 5.401 113.649 108.800 -0.919 0.000 5.206 54 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.328 54 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.328 54 G C 0.134 174.840 174.900 -0.324 0.000 1.382 54 G CA 0.277 45.078 45.100 -0.500 0.000 0.994 54 G HN 1.221 nan 8.290 nan 0.000 0.800 55 A N -1.184 121.530 122.820 -0.176 0.000 2.583 55 A HA 0.973 5.291 4.320 -0.003 0.000 0.292 55 A C -0.452 177.145 177.584 0.022 0.000 1.045 55 A CA 0.734 52.676 52.037 -0.159 0.000 0.672 55 A CB 0.510 19.221 19.000 -0.482 0.000 1.283 55 A HN 2.491 nan 8.150 nan 0.000 0.419 56 A N 0.071 122.914 122.820 0.038 0.000 2.454 56 A HA 0.876 5.194 4.320 -0.003 0.000 0.302 56 A C -1.394 176.172 177.584 -0.030 0.000 1.079 56 A CA -0.424 51.626 52.037 0.022 0.000 0.731 56 A CB 1.114 20.101 19.000 -0.022 0.000 1.299 56 A HN 1.853 nan 8.150 nan 0.000 0.413 57 F N 1.557 121.319 119.950 -0.314 0.000 2.507 57 F HA 0.807 5.332 4.527 -0.003 0.000 0.325 57 F C -1.105 174.493 175.800 -0.336 0.000 1.116 57 F CA -0.735 56.933 58.000 -0.553 0.000 0.930 57 F CB 1.259 39.738 39.000 -0.868 0.000 1.146 57 F HN 0.521 nan 8.300 nan 0.000 0.447 58 L N 3.669 124.256 121.223 -1.059 0.000 2.415 58 L HA 0.676 5.014 4.340 -0.003 0.000 0.256 58 L C -0.854 175.501 176.870 -0.859 0.000 1.010 58 L CA -0.907 53.510 54.840 -0.705 0.000 0.826 58 L CB 2.937 44.763 42.059 -0.388 0.000 1.405 58 L HN 0.718 nan 8.230 nan 0.000 0.410 59 T N -1.118 113.142 114.554 -0.489 0.000 2.906 59 T HA 0.766 5.114 4.350 -0.003 0.000 0.295 59 T C -1.024 173.519 174.700 -0.262 0.000 1.061 59 T CA -0.754 61.140 62.100 -0.343 0.000 1.000 59 T CB 2.555 71.309 68.868 -0.189 0.000 1.103 59 T HN 0.463 nan 8.240 nan 0.000 0.486 60 Q N 0.315 119.999 119.800 -0.193 0.000 2.353 60 Q HA 0.611 4.949 4.340 -0.003 0.000 0.275 60 Q C -1.716 174.255 176.000 -0.047 0.000 1.029 60 Q CA -0.307 55.322 55.803 -0.289 0.000 0.848 60 Q CB 2.417 30.707 28.738 -0.746 0.000 1.390 60 Q HN 0.890 nan 8.270 nan 0.000 0.401 61 T N 2.535 117.051 114.554 -0.062 0.000 2.824 61 T HA 0.750 5.098 4.350 -0.003 0.000 0.282 61 T C -0.720 174.011 174.700 0.052 0.000 0.993 61 T CA -0.278 61.868 62.100 0.077 0.000 0.967 61 T CB 1.030 69.919 68.868 0.035 0.000 0.960 61 T HN 0.630 nan 8.240 nan 0.000 0.441 62 V N -0.513 119.513 119.914 0.186 0.000 3.158 62 V HA 0.804 4.923 4.120 -0.003 0.000 0.311 62 V C -0.498 175.687 176.094 0.151 0.000 1.181 62 V CA -1.170 61.221 62.300 0.152 0.000 1.054 62 V CB 1.625 33.606 31.823 0.262 0.000 1.085 62 V HN 0.997 nan 8.190 nan 0.000 0.446 63 C N 2.902 122.269 119.300 0.112 0.000 2.273 63 C HA 0.846 5.304 4.460 -0.003 0.000 0.328 63 C C -0.543 174.509 174.990 0.103 0.000 1.275 63 C CA -0.272 58.800 59.018 0.089 0.000 1.704 63 C CB -0.587 27.186 27.740 0.055 0.000 2.326 63 C HN 0.988 nan 8.230 nan 0.000 0.517 64 L N 6.087 127.368 121.223 0.097 0.000 2.446 64 L HA 0.462 4.801 4.340 -0.003 0.000 0.268 64 L C -0.554 176.349 176.870 0.055 0.000 0.975 64 L CA 0.402 55.294 54.840 0.087 0.000 0.848 64 L CB 1.097 43.222 42.059 0.110 0.000 1.225 64 L HN 0.888 nan 8.230 nan 0.000 0.410 65 D N 3.947 124.373 120.400 0.043 0.000 3.218 65 D HA -0.206 4.432 4.640 -0.003 0.000 0.213 65 D C 0.541 176.857 176.300 0.026 0.000 1.192 65 D CA 1.958 55.976 54.000 0.029 0.000 0.940 65 D CB -0.281 40.533 40.800 0.023 0.000 0.841 65 D HN 1.029 nan 8.370 nan 0.000 0.391 66 D N -1.607 118.808 120.400 0.026 0.000 2.997 66 D HA -0.280 4.358 4.640 -0.003 0.000 0.226 66 D C -0.516 175.799 176.300 0.025 0.000 1.189 66 D CA 1.836 55.850 54.000 0.023 0.000 0.834 66 D CB -1.537 39.273 40.800 0.017 0.000 1.105 66 D HN 0.408 nan 8.370 nan 0.000 0.415 67 T N -0.358 114.216 114.554 0.033 0.000 2.881 67 T HA 0.538 4.886 4.350 -0.003 0.000 0.290 67 T C -0.342 174.390 174.700 0.053 0.000 1.000 67 T CA -0.567 61.555 62.100 0.036 0.000 0.978 67 T CB 1.981 70.866 68.868 0.028 0.000 0.997 67 T HN 0.030 nan 8.240 nan 0.000 0.443 68 T N 3.062 117.648 114.554 0.053 0.000 2.729 68 T HA 0.441 4.789 4.350 -0.003 0.000 0.296 68 T C -0.030 174.721 174.700 0.085 0.000 0.928 68 T CA -0.349 61.792 62.100 0.069 0.000 1.045 68 T CB 0.339 69.239 68.868 0.053 0.000 0.902 68 T HN 0.326 nan 8.240 nan 0.000 0.500 69 V N 4.979 124.971 119.914 0.130 0.000 2.384 69 V HA 0.427 4.545 4.120 -0.003 0.000 0.287 69 V C 0.203 176.420 176.094 0.206 0.000 1.020 69 V CA -0.898 61.486 62.300 0.141 0.000 0.850 69 V CB 1.510 33.414 31.823 0.135 0.000 0.987 69 V HN 0.700 nan 8.190 nan 0.000 0.436 70 K N 4.511 124.992 120.400 0.135 0.000 2.240 70 K HA 0.557 4.875 4.320 -0.003 0.000 0.271 70 K C -1.427 175.200 176.600 0.045 0.000 1.018 70 K CA -0.474 55.902 56.287 0.148 0.000 0.874 70 K CB 0.758 33.307 32.500 0.082 0.000 1.098 70 K HN 0.419 nan 8.250 nan 0.000 0.458 71 F N 2.705 122.605 119.950 -0.084 0.000 2.410 71 F HA 0.260 4.785 4.527 -0.003 0.000 0.349 71 F C 0.339 175.952 175.800 -0.312 0.000 1.117 71 F CA -0.519 57.284 58.000 -0.329 0.000 1.104 71 F CB 1.437 40.361 39.000 -0.127 0.000 1.122 71 F HN 0.422 nan 8.300 nan 0.000 0.483 72 E N 4.796 124.874 120.200 -0.202 0.000 2.092 72 E HA 0.413 4.761 4.350 -0.003 0.000 0.271 72 E C -0.796 175.658 176.600 -0.242 0.000 0.919 72 E CA -0.317 55.983 56.400 -0.165 0.000 0.760 72 E CB 1.476 31.263 29.700 0.145 0.000 1.106 72 E HN 0.476 nan 8.360 nan 0.000 0.408 73 I N 2.729 122.965 120.570 -0.557 0.000 2.362 73 I HA 0.272 4.440 4.170 -0.003 0.000 0.289 73 I C -0.629 175.258 176.117 -0.382 0.000 0.994 73 I CA -0.732 60.382 61.300 -0.310 0.000 1.158 73 I CB 0.893 38.781 38.000 -0.187 0.000 1.315 73 I HN 0.386 nan 8.210 nan 0.000 0.451 74 W N 5.276 126.585 121.300 0.016 0.000 2.308 74 W HA 0.248 4.906 4.660 -0.004 0.000 0.311 74 W C 0.035 176.514 176.519 -0.066 0.000 1.088 74 W CA -0.352 57.013 57.345 0.033 0.000 1.309 74 W CB 0.931 30.459 29.460 0.114 0.000 1.229 74 W HN 0.367 nan 8.180 nan 0.000 0.427 75 D N 3.626 124.087 120.400 0.103 0.000 2.456 75 D HA 0.108 4.747 4.640 -0.003 0.000 0.219 75 D C 0.287 176.562 176.300 -0.042 0.000 1.126 75 D CA -0.175 53.836 54.000 0.018 0.000 0.890 75 D CB 0.599 41.386 40.800 -0.020 0.000 1.025 75 D HN 0.240 nan 8.370 nan 0.000 0.511 76 T N 0.593 115.095 114.554 -0.086 0.000 2.904 76 T HA 0.622 4.970 4.350 -0.003 0.000 0.290 76 T C 0.455 175.084 174.700 -0.118 0.000 1.018 76 T CA -0.952 61.046 62.100 -0.170 0.000 1.075 76 T CB 1.429 70.209 68.868 -0.145 0.000 0.986 76 T HN 0.365 nan 8.240 nan 0.000 0.523 77 A N 1.308 124.031 122.820 -0.161 0.000 2.409 77 A HA 0.591 4.909 4.320 -0.003 0.000 0.262 77 A C 1.433 179.061 177.584 0.072 0.000 1.113 77 A CA -0.302 51.656 52.037 -0.132 0.000 0.790 77 A CB -0.066 18.619 19.000 -0.525 0.000 1.046 77 A HN 1.177 nan 8.150 nan 0.000 0.496 78 G N 1.324 110.203 108.800 0.132 0.000 2.880 78 G HA2 0.101 4.060 3.960 -0.003 0.000 0.209 78 G HA3 0.101 4.060 3.960 -0.003 0.000 0.209 78 G C 0.590 175.674 174.900 0.306 0.000 1.157 78 G CA -0.087 45.142 45.100 0.216 0.000 0.779 78 G HN 0.795 nan 8.290 nan 0.000 0.539 79 Q N 0.187 120.199 119.800 0.353 0.000 2.361 79 Q HA 0.091 4.429 4.340 -0.003 0.000 0.276 79 Q C 1.183 177.339 176.000 0.261 0.000 1.022 79 Q CA -0.204 55.772 55.803 0.290 0.000 0.898 79 Q CB 1.047 29.955 28.738 0.283 0.000 1.246 79 Q HN 0.217 nan 8.270 nan 0.000 0.410 80 E N 2.758 123.051 120.200 0.155 0.000 2.171 80 E HA -0.257 4.091 4.350 -0.003 0.000 0.197 80 E C 1.570 178.232 176.600 0.103 0.000 0.997 80 E CA 1.858 58.336 56.400 0.130 0.000 0.810 80 E CB 0.063 29.807 29.700 0.073 0.000 0.738 80 E HN 0.616 nan 8.360 nan 0.000 0.467 81 R N -1.139 119.334 120.500 -0.045 0.000 2.285 81 R HA -0.124 4.214 4.340 -0.003 0.000 0.213 81 R C 1.098 177.276 176.300 -0.204 0.000 1.068 81 R CA 1.446 57.438 56.100 -0.180 0.000 1.004 81 R CB -0.521 29.571 30.300 -0.347 0.000 0.873 81 R HN 0.289 nan 8.270 nan 0.000 0.467 82 Y N -0.719 119.691 120.300 0.183 0.000 2.458 82 Y HA 0.137 4.685 4.550 -0.003 0.000 0.256 82 Y C 2.002 178.085 175.900 0.304 0.000 1.159 82 Y CA -0.192 58.033 58.100 0.208 0.000 1.261 82 Y CB -0.053 38.523 38.460 0.195 0.000 1.119 82 Y HN 0.235 nan 8.280 nan 0.000 0.524 83 H N 0.295 119.547 119.070 0.303 0.000 2.353 83 H HA -0.212 4.342 4.556 -0.003 0.000 0.298 83 H C 2.310 177.784 175.328 0.244 0.000 1.103 83 H CA 1.394 57.631 56.048 0.315 0.000 1.293 83 H CB 0.284 30.136 29.762 0.150 0.000 1.372 83 H HN 0.382 nan 8.280 nan 0.000 0.501 84 S N 0.135 115.950 115.700 0.192 0.000 2.500 84 S HA -0.080 4.388 4.470 -0.003 0.000 0.239 84 S C 1.886 176.527 174.600 0.069 0.000 0.989 84 S CA 0.831 59.059 58.200 0.046 0.000 0.951 84 S CB -0.329 62.873 63.200 0.003 0.000 0.759 84 S HN 0.440 nan 8.310 nan 0.000 0.523 85 L N 0.430 121.754 121.223 0.167 0.000 2.477 85 L HA 0.298 4.636 4.340 -0.003 0.000 0.220 85 L C 2.925 179.809 176.870 0.024 0.000 1.106 85 L CA 0.491 55.382 54.840 0.086 0.000 0.851 85 L CB -0.677 41.525 42.059 0.238 0.000 0.994 85 L HN 0.386 nan 8.230 nan 0.000 0.462 86 A N 1.484 124.440 122.820 0.226 0.000 1.903 86 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 86 A C -0.100 177.274 177.584 -0.350 0.000 1.191 86 A CA 1.886 54.068 52.037 0.242 0.000 0.638 86 A CB -1.744 17.679 19.000 0.705 0.000 0.823 86 A HN 0.262 nan 8.150 nan 0.000 0.451 87 P HA -0.155 nan 4.420 nan 0.000 0.219 87 P C 1.487 178.342 177.300 -0.742 0.000 1.146 87 P CA 1.105 63.519 63.100 -1.144 0.000 0.808 87 P CB -0.125 31.237 31.700 -0.565 0.000 0.779 88 M N -2.624 116.580 119.600 -0.660 0.000 2.296 88 M HA -0.112 4.366 4.480 -0.003 0.000 0.265 88 M C 1.568 177.319 176.300 -0.914 0.000 1.064 88 M CA 1.716 56.558 55.300 -0.763 0.000 1.109 88 M CB -1.405 30.643 32.600 -0.921 0.000 1.396 88 M HN 0.149 nan 8.290 nan 0.000 0.430 89 Y N -1.527 118.509 120.300 -0.440 0.000 2.503 89 Y HA -0.117 4.431 4.550 -0.004 0.000 0.277 89 Y C 2.146 177.950 175.900 -0.160 0.000 1.102 89 Y CA 0.301 58.115 58.100 -0.476 0.000 1.261 89 Y CB -0.295 37.940 38.460 -0.375 0.000 1.096 89 Y HN 0.288 nan 8.280 nan 0.000 0.546 90 Y N -0.545 119.778 120.300 0.038 0.000 2.497 90 Y HA 0.289 4.838 4.550 -0.002 0.000 0.265 90 Y C 2.026 177.957 175.900 0.053 0.000 1.111 90 Y CA -0.642 57.502 58.100 0.074 0.000 1.288 90 Y CB -0.816 37.705 38.460 0.103 0.000 1.082 90 Y HN -0.159 nan 8.280 nan 0.000 0.536 91 R N 1.315 121.857 120.500 0.069 0.000 2.113 91 R HA -0.107 4.231 4.340 -0.003 0.000 0.244 91 R C 2.023 178.395 176.300 0.120 0.000 1.142 91 R CA 2.156 58.315 56.100 0.099 0.000 0.953 91 R CB -0.908 29.353 30.300 -0.066 0.000 0.860 91 R HN 0.518 nan 8.270 nan 0.000 0.438 92 G N -1.114 107.739 108.800 0.089 0.000 3.284 92 G HA2 0.371 4.330 3.960 -0.003 0.000 0.236 92 G HA3 0.371 4.330 3.960 -0.003 0.000 0.236 92 G C -0.267 174.732 174.900 0.165 0.000 1.158 92 G CA 0.123 45.291 45.100 0.113 0.000 0.774 92 G HN 0.486 nan 8.290 nan 0.000 0.545 93 A N -0.158 122.783 122.820 0.201 0.000 2.425 93 A HA 0.470 4.788 4.320 -0.003 0.000 0.249 93 A C 1.002 178.713 177.584 0.211 0.000 1.084 93 A CA -0.121 52.057 52.037 0.236 0.000 0.781 93 A CB 0.580 19.736 19.000 0.261 0.000 1.019 93 A HN 0.347 nan 8.150 nan 0.000 0.490 94 Q N 0.135 120.089 119.800 0.257 0.000 2.402 94 Q HA 0.379 4.717 4.340 -0.003 0.000 0.206 94 Q C 0.317 176.431 176.000 0.189 0.000 0.919 94 Q CA 0.881 56.812 55.803 0.212 0.000 0.923 94 Q CB 0.422 29.308 28.738 0.247 0.000 1.048 94 Q HN 0.893 nan 8.270 nan 0.000 0.515 95 A N -0.218 122.762 122.820 0.267 0.000 2.606 95 A HA 0.849 5.168 4.320 -0.003 0.000 0.293 95 A C -1.738 175.964 177.584 0.196 0.000 1.082 95 A CA -0.395 51.768 52.037 0.210 0.000 0.685 95 A CB 1.448 20.612 19.000 0.274 0.000 1.284 95 A HN 0.075 nan 8.150 nan 0.000 0.408 96 A N 0.573 123.462 122.820 0.115 0.000 2.475 96 A HA 0.818 5.136 4.320 -0.003 0.000 0.301 96 A C -1.194 176.403 177.584 0.023 0.000 1.059 96 A CA -0.390 51.694 52.037 0.078 0.000 0.710 96 A CB 0.988 20.016 19.000 0.047 0.000 1.288 96 A HN 0.846 nan 8.150 nan 0.000 0.408 97 I N 2.052 122.611 120.570 -0.017 0.000 2.410 97 I HA 0.329 4.497 4.170 -0.003 0.000 0.286 97 I C -0.798 175.296 176.117 -0.037 0.000 1.009 97 I CA -0.822 60.439 61.300 -0.064 0.000 1.111 97 I CB 1.831 39.720 38.000 -0.184 0.000 1.262 97 I HN 0.309 nan 8.210 nan 0.000 0.443 98 V N 7.424 127.351 119.914 0.021 0.000 2.432 98 V HA 0.334 4.453 4.120 -0.003 0.000 0.275 98 V C 0.158 176.323 176.094 0.118 0.000 1.043 98 V CA -0.522 61.807 62.300 0.048 0.000 0.925 98 V CB 1.656 33.562 31.823 0.138 0.000 0.985 98 V HN 0.386 nan 8.190 nan 0.000 0.466 99 V N 6.281 126.249 119.914 0.090 0.000 2.513 99 V HA 0.605 4.723 4.120 -0.003 0.000 0.299 99 V C -0.543 175.688 176.094 0.229 0.000 1.035 99 V CA -0.659 61.707 62.300 0.109 0.000 0.889 99 V CB 1.427 33.263 31.823 0.022 0.000 0.988 99 V HN 0.879 nan 8.190 nan 0.000 0.440 100 Y N 0.668 121.055 120.300 0.145 0.000 2.698 100 Y HA 0.832 5.379 4.550 -0.004 0.000 0.332 100 Y C -0.832 175.140 175.900 0.120 0.000 1.119 100 Y CA -1.499 56.697 58.100 0.160 0.000 1.109 100 Y CB 1.467 40.072 38.460 0.242 0.000 1.308 100 Y HN 0.505 nan 8.280 nan 0.000 0.499 101 D N 1.469 121.992 120.400 0.206 0.000 2.349 101 D HA 0.178 4.816 4.640 -0.003 0.000 0.232 101 D C 0.743 177.137 176.300 0.156 0.000 1.071 101 D CA -0.696 53.350 54.000 0.076 0.000 0.832 101 D CB 1.312 42.181 40.800 0.114 0.000 1.086 101 D HN 0.789 nan 8.370 nan 0.000 0.504 102 I N 1.509 122.087 120.570 0.013 0.000 2.850 102 I HA -0.093 4.075 4.170 -0.003 0.000 0.266 102 I C 1.258 177.437 176.117 0.104 0.000 1.257 102 I CA 1.304 62.671 61.300 0.112 0.000 1.465 102 I CB -0.416 37.613 38.000 0.049 0.000 1.091 102 I HN 0.323 nan 8.210 nan 0.000 0.467 103 T N -2.321 112.283 114.554 0.083 0.000 3.122 103 T HA 0.160 4.508 4.350 -0.003 0.000 0.250 103 T C 0.548 175.297 174.700 0.080 0.000 1.067 103 T CA -0.355 61.784 62.100 0.066 0.000 0.966 103 T CB -0.427 68.470 68.868 0.048 0.000 1.002 103 T HN 0.393 nan 8.240 nan 0.000 0.542 104 N N 1.317 120.088 118.700 0.119 0.000 2.577 104 N HA 0.184 4.922 4.740 -0.003 0.000 0.275 104 N C 0.395 175.992 175.510 0.145 0.000 1.091 104 N CA -0.384 52.737 53.050 0.119 0.000 0.843 104 N CB 2.003 40.565 38.487 0.125 0.000 1.295 104 N HN 0.383 nan 8.380 nan 0.000 0.530 105 E N 1.889 122.151 120.200 0.104 0.000 2.110 105 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 105 E C 0.927 177.599 176.600 0.120 0.000 0.988 105 E CA 0.997 57.467 56.400 0.117 0.000 0.804 105 E CB 0.277 30.024 29.700 0.079 0.000 0.745 105 E HN 0.566 nan 8.360 nan 0.000 0.458 106 E N 0.588 120.838 120.200 0.083 0.000 2.153 106 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 106 E C 2.050 178.694 176.600 0.074 0.000 0.988 106 E CA 1.472 57.905 56.400 0.054 0.000 0.811 106 E CB -0.117 29.610 29.700 0.045 0.000 0.746 106 E HN 0.332 nan 8.360 nan 0.000 0.466 107 S N -0.282 115.500 115.700 0.137 0.000 2.423 107 S HA -0.122 4.347 4.470 -0.003 0.000 0.231 107 S C 1.957 176.688 174.600 0.217 0.000 1.014 107 S CA 0.698 59.011 58.200 0.189 0.000 0.965 107 S CB -0.613 62.731 63.200 0.240 0.000 0.785 107 S HN 0.308 nan 8.310 nan 0.000 0.495 108 F N 3.049 122.963 119.950 -0.060 0.000 2.163 108 F HA 0.280 4.805 4.527 -0.004 0.000 0.297 108 F C 2.477 178.090 175.800 -0.311 0.000 1.094 108 F CA 0.484 58.249 58.000 -0.392 0.000 1.290 108 F CB -1.062 37.587 39.000 -0.585 0.000 1.017 108 F HN 0.278 nan 8.300 nan 0.000 0.483 109 A N 0.486 123.143 122.820 -0.271 0.000 1.902 109 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 109 A C 2.252 179.685 177.584 -0.250 0.000 1.181 109 A CA 1.789 53.608 52.037 -0.364 0.000 0.623 109 A CB -0.781 18.101 19.000 -0.197 0.000 0.818 109 A HN 0.382 nan 8.150 nan 0.000 0.443 110 R N 0.240 120.677 120.500 -0.106 0.000 2.096 110 R HA -0.037 4.302 4.340 -0.003 0.000 0.235 110 R C 2.111 178.420 176.300 0.015 0.000 1.127 110 R CA 1.883 57.949 56.100 -0.058 0.000 0.968 110 R CB -0.839 29.489 30.300 0.045 0.000 0.861 110 R HN 0.392 nan 8.270 nan 0.000 0.440 111 A N 0.750 123.618 122.820 0.079 0.000 1.933 111 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 111 A C 1.945 179.560 177.584 0.051 0.000 1.175 111 A CA 1.780 53.929 52.037 0.186 0.000 0.628 111 A CB -0.428 18.697 19.000 0.208 0.000 0.814 111 A HN 0.410 nan 8.150 nan 0.000 0.444 112 K N -0.270 119.992 120.400 -0.229 0.000 2.097 112 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 112 K C 1.555 178.111 176.600 -0.074 0.000 1.049 112 K CA 1.304 57.454 56.287 -0.227 0.000 0.933 112 K CB -0.225 31.948 32.500 -0.545 0.000 0.717 112 K HN 0.413 nan 8.250 nan 0.000 0.442 113 N N 0.073 118.696 118.700 -0.128 0.000 2.270 113 N HA -0.126 4.612 4.740 -0.003 0.000 0.181 113 N C 1.486 176.927 175.510 -0.115 0.000 1.016 113 N CA 0.981 53.941 53.050 -0.150 0.000 0.870 113 N CB -0.168 38.174 38.487 -0.242 0.000 0.979 113 N HN 0.316 nan 8.380 nan 0.000 0.431 114 W N 1.071 122.351 121.300 -0.034 0.000 2.381 114 W HA -0.076 4.581 4.660 -0.004 0.000 0.301 114 W C 2.247 178.750 176.519 -0.028 0.000 1.205 114 W CA 0.322 57.656 57.345 -0.018 0.000 1.285 114 W CB -0.374 29.087 29.460 0.001 0.000 1.133 114 W HN -0.192 nan 8.180 nan 0.000 0.521 115 V N 0.774 120.828 119.914 0.233 0.000 2.295 115 V HA -0.335 3.783 4.120 -0.003 0.000 0.246 115 V C 2.130 178.268 176.094 0.074 0.000 1.049 115 V CA 1.936 64.322 62.300 0.143 0.000 1.024 115 V CB -0.756 31.169 31.823 0.171 0.000 0.648 115 V HN 0.165 nan 8.190 nan 0.000 0.447 116 K N -0.265 120.168 120.400 0.055 0.000 2.057 116 K HA -0.257 4.061 4.320 -0.003 0.000 0.207 116 K C 2.233 178.839 176.600 0.010 0.000 1.049 116 K CA 1.880 58.177 56.287 0.017 0.000 0.931 116 K CB -0.200 32.297 32.500 -0.005 0.000 0.714 116 K HN 0.585 nan 8.250 nan 0.000 0.440 117 E N 1.168 121.382 120.200 0.023 0.000 2.077 117 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 117 E C 1.985 178.554 176.600 -0.052 0.000 0.989 117 E CA 0.848 57.265 56.400 0.029 0.000 0.800 117 E CB 0.014 29.775 29.700 0.102 0.000 0.746 117 E HN 0.213 nan 8.360 nan 0.000 0.452 118 L N 0.416 121.583 121.223 -0.094 0.000 2.056 118 L HA -0.202 4.136 4.340 -0.003 0.000 0.207 118 L C 2.692 179.507 176.870 -0.092 0.000 1.078 118 L CA 1.351 56.064 54.840 -0.211 0.000 0.749 118 L CB -0.361 41.613 42.059 -0.141 0.000 0.901 118 L HN 0.216 nan 8.230 nan 0.000 0.433 119 Q N -0.413 119.364 119.800 -0.037 0.000 2.224 119 Q HA -0.166 4.172 4.340 -0.003 0.000 0.203 119 Q C 2.226 178.221 176.000 -0.008 0.000 0.970 119 Q CA 1.183 56.975 55.803 -0.019 0.000 0.865 119 Q CB 0.040 28.770 28.738 -0.014 0.000 0.922 119 Q HN 0.478 nan 8.270 nan 0.000 0.445 120 R N -0.646 119.853 120.500 -0.003 0.000 2.156 120 R HA 0.047 4.385 4.340 -0.003 0.000 0.207 120 R C 1.554 177.876 176.300 0.036 0.000 1.040 120 R CA 0.611 56.719 56.100 0.014 0.000 1.013 120 R CB 0.444 30.753 30.300 0.016 0.000 0.931 120 R HN 0.124 nan 8.270 nan 0.000 0.465 121 Q N -0.810 119.019 119.800 0.048 0.000 2.245 121 Q HA 0.336 4.674 4.340 -0.003 0.000 0.236 121 Q C 0.245 176.359 176.000 0.190 0.000 0.842 121 Q CA 0.127 56.008 55.803 0.131 0.000 0.945 121 Q CB 1.498 30.374 28.738 0.231 0.000 1.122 121 Q HN 0.142 nan 8.270 nan 0.000 0.506 122 A N 1.048 123.913 122.820 0.074 0.000 2.274 122 A HA 0.468 4.787 4.320 -0.003 0.000 0.297 122 A C 0.209 177.851 177.584 0.096 0.000 1.191 122 A CA -0.293 51.820 52.037 0.127 0.000 0.889 122 A CB 0.420 19.408 19.000 -0.020 0.000 1.294 122 A HN 0.072 nan 8.150 nan 0.000 0.506 123 S N 0.548 116.310 115.700 0.104 0.000 2.552 123 S HA 0.147 4.615 4.470 -0.003 0.000 0.289 123 S C -0.988 173.641 174.600 0.047 0.000 1.304 123 S CA -0.471 57.773 58.200 0.074 0.000 1.063 123 S CB 0.360 63.607 63.200 0.079 0.000 0.848 123 S HN 0.459 nan 8.310 nan 0.000 0.499 124 P HA -0.084 nan 4.420 nan 0.000 0.222 124 P C 0.096 177.406 177.300 0.016 0.000 1.147 124 P CA 1.203 64.316 63.100 0.021 0.000 0.790 124 P CB -0.226 31.485 31.700 0.019 0.000 0.780 125 N N -0.629 118.084 118.700 0.021 0.000 2.268 125 N HA 0.149 4.888 4.740 -0.003 0.000 0.204 125 N C 0.753 176.273 175.510 0.017 0.000 1.124 125 N CA -0.433 52.625 53.050 0.014 0.000 0.838 125 N CB 0.088 38.583 38.487 0.014 0.000 0.994 125 N HN 0.180 nan 8.380 nan 0.000 0.489 126 I N 1.609 122.196 120.570 0.028 0.000 2.752 126 I HA -0.037 4.131 4.170 -0.003 0.000 0.287 126 I C -0.278 175.849 176.117 0.017 0.000 1.188 126 I CA -0.065 61.258 61.300 0.038 0.000 1.427 126 I CB 0.695 38.725 38.000 0.050 0.000 1.365 126 I HN -0.220 nan 8.210 nan 0.000 0.585 127 V N 8.845 128.769 119.914 0.017 0.000 2.406 127 V HA 0.294 4.412 4.120 -0.003 0.000 0.272 127 V C 0.247 176.350 176.094 0.015 0.000 1.043 127 V CA -0.285 62.014 62.300 -0.002 0.000 0.915 127 V CB 1.024 32.827 31.823 -0.034 0.000 0.988 127 V HN 0.434 nan 8.190 nan 0.000 0.466 128 I N 4.785 125.361 120.570 0.009 0.000 2.362 128 I HA 0.694 4.862 4.170 -0.003 0.000 0.289 128 I C 0.385 176.516 176.117 0.023 0.000 0.994 128 I CA -0.313 60.999 61.300 0.020 0.000 1.158 128 I CB 1.652 39.664 38.000 0.020 0.000 1.315 128 I HN 0.642 nan 8.210 nan 0.000 0.451 129 A N 6.559 129.392 122.820 0.022 0.000 2.311 129 A HA 0.860 5.178 4.320 -0.003 0.000 0.334 129 A C -1.184 176.452 177.584 0.086 0.000 1.139 129 A CA -0.533 51.522 52.037 0.030 0.000 0.830 129 A CB 1.586 20.559 19.000 -0.045 0.000 1.234 129 A HN 0.610 nan 8.150 nan 0.000 0.483 130 L N 1.308 122.637 121.223 0.176 0.000 2.376 130 L HA 0.633 4.971 4.340 -0.003 0.000 0.275 130 L C -0.070 176.988 176.870 0.314 0.000 0.987 130 L CA 0.084 55.114 54.840 0.317 0.000 0.828 130 L CB 1.875 44.217 42.059 0.471 0.000 1.249 130 L HN 0.615 nan 8.230 nan 0.000 0.409 131 S N 3.453 119.257 115.700 0.174 0.000 2.438 131 S HA 0.726 5.194 4.470 -0.003 0.000 0.316 131 S C 0.162 174.657 174.600 -0.174 0.000 1.084 131 S CA -0.209 57.981 58.200 -0.016 0.000 1.107 131 S CB 0.761 63.904 63.200 -0.094 0.000 0.981 131 S HN 0.944 nan 8.310 nan 0.000 0.466 132 G N 4.398 113.038 108.800 -0.267 0.000 2.663 132 G HA2 0.250 4.208 3.960 -0.003 0.000 0.320 132 G HA3 0.250 4.208 3.960 -0.003 0.000 0.320 132 G C -0.044 174.600 174.900 -0.427 0.000 0.937 132 G CA -0.591 44.048 45.100 -0.769 0.000 1.332 132 G HN 0.702 nan 8.290 nan 0.000 0.461 133 N N 1.169 119.632 118.700 -0.395 0.000 2.434 133 N HA 0.254 4.992 4.740 -0.003 0.000 0.266 133 N C 0.721 176.148 175.510 -0.137 0.000 1.223 133 N CA -0.401 52.532 53.050 -0.196 0.000 0.972 133 N CB 0.422 38.837 38.487 -0.121 0.000 1.207 133 N HN 0.464 nan 8.380 nan 0.000 0.525 134 K N -0.809 119.533 120.400 -0.096 0.000 3.167 134 K HA -0.194 4.124 4.320 -0.003 0.000 0.272 134 K C 0.161 176.716 176.600 -0.075 0.000 1.137 134 K CA 0.571 56.813 56.287 -0.075 0.000 0.800 134 K CB -2.058 30.422 32.500 -0.034 0.000 1.253 134 K HN 0.526 nan 8.250 nan 0.000 0.497 135 A N 1.361 124.127 122.820 -0.090 0.000 2.172 135 A HA -0.171 4.147 4.320 -0.003 0.000 0.216 135 A C 1.851 179.393 177.584 -0.070 0.000 1.154 135 A CA 1.575 53.570 52.037 -0.070 0.000 0.701 135 A CB -0.224 18.730 19.000 -0.076 0.000 0.789 135 A HN 0.618 nan 8.150 nan 0.000 0.465 136 D N -0.013 120.333 120.400 -0.089 0.000 2.348 136 D HA -0.085 4.553 4.640 -0.003 0.000 0.216 136 D C 0.994 177.257 176.300 -0.063 0.000 0.970 136 D CA 0.526 54.473 54.000 -0.089 0.000 0.889 136 D CB -0.246 40.480 40.800 -0.125 0.000 0.912 136 D HN 0.495 nan 8.370 nan 0.000 0.524 137 L N 0.785 121.979 121.223 -0.049 0.000 2.912 137 L HA 0.333 4.671 4.340 -0.003 0.000 0.240 137 L C 1.956 178.817 176.870 -0.015 0.000 1.262 137 L CA -0.354 54.470 54.840 -0.027 0.000 1.058 137 L CB 0.265 42.315 42.059 -0.015 0.000 1.383 137 L HN -0.046 nan 8.230 nan 0.000 0.512 138 A N 1.030 123.838 122.820 -0.021 0.000 2.125 138 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 138 A C 2.021 179.603 177.584 -0.004 0.000 1.156 138 A CA 1.417 53.449 52.037 -0.009 0.000 0.671 138 A CB -0.451 18.538 19.000 -0.019 0.000 0.794 138 A HN 0.713 nan 8.150 nan 0.000 0.459 139 N N -0.241 118.454 118.700 -0.008 0.000 2.550 139 N HA -0.100 4.638 4.740 -0.003 0.000 0.186 139 N C 0.573 176.085 175.510 0.004 0.000 1.110 139 N CA 0.901 53.949 53.050 -0.003 0.000 0.912 139 N CB -0.137 38.347 38.487 -0.006 0.000 0.968 139 N HN 0.512 nan 8.380 nan 0.000 0.448 140 K N 0.373 120.778 120.400 0.008 0.000 2.592 140 K HA 0.160 4.478 4.320 -0.003 0.000 0.203 140 K C -0.100 176.512 176.600 0.021 0.000 1.070 140 K CA -0.512 55.784 56.287 0.015 0.000 1.062 140 K CB 1.088 33.599 32.500 0.017 0.000 0.814 140 K HN 0.070 nan 8.250 nan 0.000 0.502 141 R N 0.865 121.377 120.500 0.021 0.000 2.583 141 R HA -0.011 4.327 4.340 -0.003 0.000 0.274 141 R C 0.362 176.679 176.300 0.028 0.000 0.998 141 R CA 0.637 56.755 56.100 0.029 0.000 1.081 141 R CB 0.544 30.862 30.300 0.031 0.000 0.940 141 R HN 0.263 nan 8.270 nan 0.000 0.413 142 A N 4.358 127.198 122.820 0.032 0.000 2.427 142 A HA 0.223 4.541 4.320 -0.003 0.000 0.225 142 A C -0.529 177.050 177.584 -0.008 0.000 1.257 142 A CA -0.177 51.874 52.037 0.023 0.000 0.985 142 A CB 0.828 19.851 19.000 0.038 0.000 1.136 142 A HN 0.388 nan 8.150 nan 0.000 0.538 143 V N 1.630 121.527 119.914 -0.029 0.000 2.407 143 V HA 0.244 4.362 4.120 -0.003 0.000 0.291 143 V C -0.860 175.177 176.094 -0.094 0.000 1.018 143 V CA -0.842 61.357 62.300 -0.169 0.000 0.842 143 V CB 1.233 32.827 31.823 -0.382 0.000 0.996 143 V HN 0.475 nan 8.190 nan 0.000 0.426 144 D N 2.519 122.866 120.400 -0.088 0.000 2.458 144 D HA 0.016 4.655 4.640 -0.003 0.000 0.243 144 D C 0.853 177.174 176.300 0.035 0.000 1.146 144 D CA 0.087 54.091 54.000 0.007 0.000 0.877 144 D CB 0.613 41.415 40.800 0.003 0.000 1.176 144 D HN 0.412 nan 8.370 nan 0.000 0.461 145 F N 2.915 122.881 119.950 0.028 0.000 2.069 145 F HA -0.239 4.287 4.527 -0.003 0.000 0.298 145 F C 2.035 177.893 175.800 0.096 0.000 1.113 145 F CA 1.437 59.511 58.000 0.124 0.000 1.214 145 F CB 0.020 39.103 39.000 0.137 0.000 0.978 145 F HN 0.472 nan 8.300 nan 0.000 0.474 146 Q N 0.373 120.287 119.800 0.189 0.000 2.124 146 Q HA -0.255 4.083 4.340 -0.003 0.000 0.202 146 Q C 2.203 178.160 176.000 -0.072 0.000 0.977 146 Q CA 1.834 57.673 55.803 0.060 0.000 0.850 146 Q CB -0.727 28.092 28.738 0.135 0.000 0.901 146 Q HN 0.677 nan 8.270 nan 0.000 0.429 147 E N 0.381 120.542 120.200 -0.066 0.000 2.072 147 E HA -0.137 4.211 4.350 -0.003 0.000 0.191 147 E C 1.849 178.384 176.600 -0.109 0.000 0.985 147 E CA 0.967 57.332 56.400 -0.059 0.000 0.801 147 E CB 0.045 29.721 29.700 -0.040 0.000 0.750 147 E HN 0.284 nan 8.360 nan 0.000 0.452 148 A N 0.683 123.314 122.820 -0.315 0.000 1.930 148 A HA -0.217 4.101 4.320 -0.003 0.000 0.217 148 A C 2.114 179.253 177.584 -0.741 0.000 1.175 148 A CA 1.609 53.342 52.037 -0.506 0.000 0.627 148 A CB -0.557 17.948 19.000 -0.824 0.000 0.815 148 A HN 0.310 nan 8.150 nan 0.000 0.443 149 Q N 0.126 119.468 119.800 -0.764 0.000 2.084 149 Q HA -0.134 4.204 4.340 -0.003 0.000 0.202 149 Q C 2.254 178.124 176.000 -0.217 0.000 0.978 149 Q CA 2.264 57.781 55.803 -0.477 0.000 0.844 149 Q CB -0.527 28.036 28.738 -0.292 0.000 0.898 149 Q HN 0.551 nan 8.270 nan 0.000 0.426 150 S N -1.146 114.470 115.700 -0.139 0.000 2.368 150 S HA -0.196 4.272 4.470 -0.003 0.000 0.225 150 S C 1.834 176.398 174.600 -0.060 0.000 1.030 150 S CA 1.195 59.357 58.200 -0.062 0.000 0.999 150 S CB -0.691 62.497 63.200 -0.020 0.000 0.844 150 S HN 0.663 nan 8.310 nan 0.000 0.459 151 Y N 2.122 122.344 120.300 -0.130 0.000 2.128 151 Y HA -0.070 4.481 4.550 0.001 0.000 0.284 151 Y C 2.351 178.181 175.900 -0.116 0.000 1.154 151 Y CA 1.462 59.496 58.100 -0.109 0.000 1.149 151 Y CB -1.032 37.380 38.460 -0.081 0.000 0.976 151 Y HN 0.294 nan 8.280 nan 0.000 0.505 152 A N 0.216 122.837 122.820 -0.331 0.000 1.902 152 A HA -0.170 4.148 4.320 -0.003 0.000 0.217 152 A C 1.933 179.376 177.584 -0.236 0.000 1.181 152 A CA 1.902 53.745 52.037 -0.323 0.000 0.623 152 A CB -0.850 18.079 19.000 -0.118 0.000 0.818 152 A HN 0.556 nan 8.150 nan 0.000 0.443 153 D N 0.390 120.696 120.400 -0.157 0.000 2.117 153 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 153 D C 1.198 177.421 176.300 -0.127 0.000 0.987 153 D CA 1.434 55.374 54.000 -0.100 0.000 0.829 153 D CB -0.432 40.334 40.800 -0.057 0.000 0.961 153 D HN 0.380 nan 8.370 nan 0.000 0.460 154 D N 0.074 120.374 120.400 -0.166 0.000 2.219 154 D HA -0.069 4.569 4.640 -0.003 0.000 0.205 154 D C 0.816 177.001 176.300 -0.192 0.000 0.970 154 D CA 0.694 54.602 54.000 -0.152 0.000 0.851 154 D CB -0.366 40.355 40.800 -0.131 0.000 0.943 154 D HN 0.227 nan 8.370 nan 0.000 0.488 155 N N -0.554 117.964 118.700 -0.303 0.000 2.238 155 N HA 0.083 4.821 4.740 -0.003 0.000 0.222 155 N C -0.649 174.749 175.510 -0.187 0.000 1.133 155 N CA -0.012 52.868 53.050 -0.283 0.000 0.854 155 N CB 0.660 38.856 38.487 -0.485 0.000 1.041 155 N HN -0.265 nan 8.380 nan 0.000 0.510 156 S N 0.491 116.105 115.700 -0.142 0.000 3.628 156 S HA -0.163 4.305 4.470 -0.003 0.000 0.373 156 S C -0.389 174.169 174.600 -0.070 0.000 0.968 156 S CA 0.430 58.579 58.200 -0.085 0.000 1.215 156 S CB -1.555 61.607 63.200 -0.063 0.000 0.912 156 S HN 0.326 nan 8.310 nan 0.000 0.495 157 L N 0.516 121.693 121.223 -0.077 0.000 2.346 157 L HA 0.621 4.959 4.340 -0.003 0.000 0.274 157 L C 0.293 177.184 176.870 0.035 0.000 1.007 157 L CA -0.766 54.061 54.840 -0.021 0.000 0.818 157 L CB 1.504 43.549 42.059 -0.023 0.000 1.284 157 L HN 0.273 nan 8.230 nan 0.000 0.424 158 L N 3.182 124.437 121.223 0.053 0.000 2.325 158 L HA 0.336 4.675 4.340 -0.003 0.000 0.284 158 L C -0.983 175.973 176.870 0.143 0.000 1.089 158 L CA -0.186 54.694 54.840 0.066 0.000 0.836 158 L CB 0.389 42.459 42.059 0.018 0.000 1.184 158 L HN 0.438 nan 8.230 nan 0.000 0.444 159 F N 6.833 126.782 119.950 -0.002 0.000 2.436 159 F HA 0.692 5.216 4.527 -0.005 0.000 0.340 159 F C -0.725 175.089 175.800 0.023 0.000 1.113 159 F CA -0.855 57.154 58.000 0.015 0.000 1.022 159 F CB 1.305 40.305 39.000 -0.000 0.000 1.128 159 F HN 0.345 nan 8.300 nan 0.000 0.466 160 M N 4.591 123.746 119.600 -0.743 0.000 2.421 160 M HA 0.274 4.753 4.480 -0.003 0.000 0.287 160 M C -1.122 174.707 176.300 -0.785 0.000 1.183 160 M CA -0.692 54.167 55.300 -0.734 0.000 0.916 160 M CB 2.784 35.203 32.600 -0.301 0.000 1.701 160 M HN 0.528 nan 8.290 nan 0.000 0.470 161 E N 1.754 121.635 120.200 -0.532 0.000 2.301 161 E HA 0.488 4.836 4.350 -0.003 0.000 0.275 161 E C -0.530 175.954 176.600 -0.193 0.000 1.030 161 E CA -0.090 56.154 56.400 -0.261 0.000 0.852 161 E CB 1.653 31.339 29.700 -0.022 0.000 1.060 161 E HN 0.674 nan 8.360 nan 0.000 0.401 162 T N -1.091 113.363 114.554 -0.167 0.000 2.883 162 T HA 0.530 4.878 4.350 -0.003 0.000 0.296 162 T C -0.544 174.084 174.700 -0.120 0.000 1.117 162 T CA -0.932 61.089 62.100 -0.131 0.000 1.006 162 T CB 1.810 70.606 68.868 -0.120 0.000 1.191 162 T HN 0.216 nan 8.240 nan 0.000 0.508 163 S N -0.387 115.245 115.700 -0.114 0.000 2.775 163 S HA 0.588 5.056 4.470 -0.003 0.000 0.277 163 S C 1.038 175.542 174.600 -0.160 0.000 1.156 163 S CA -0.146 57.967 58.200 -0.145 0.000 1.081 163 S CB 0.561 63.662 63.200 -0.165 0.000 1.054 163 S HN 1.139 nan 8.310 nan 0.000 0.482 164 A N 4.802 127.536 122.820 -0.142 0.000 2.015 164 A HA -0.011 4.307 4.320 -0.003 0.000 0.219 164 A C 1.970 179.319 177.584 -0.392 0.000 1.163 164 A CA 1.570 53.547 52.037 -0.098 0.000 0.646 164 A CB -0.386 18.669 19.000 0.092 0.000 0.806 164 A HN 0.803 nan 8.150 nan 0.000 0.448 165 K N -0.330 119.591 120.400 -0.798 0.000 2.057 165 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 165 K C 1.980 178.196 176.600 -0.641 0.000 1.050 165 K CA 1.936 57.369 56.287 -1.425 0.000 0.935 165 K CB -0.195 31.593 32.500 -1.187 0.000 0.715 165 K HN 0.586 nan 8.250 nan 0.000 0.439 166 T N -2.951 111.382 114.554 -0.369 0.000 3.037 166 T HA 0.059 4.408 4.350 -0.003 0.000 0.251 166 T C 0.983 175.597 174.700 -0.143 0.000 1.079 166 T CA 0.780 62.751 62.100 -0.214 0.000 1.067 166 T CB 0.065 68.836 68.868 -0.162 0.000 0.948 166 T HN 0.394 nan 8.240 nan 0.000 0.496 167 S N -0.210 115.408 115.700 -0.137 0.000 2.541 167 S HA -0.218 4.250 4.470 -0.003 0.000 0.262 167 S C 0.199 174.764 174.600 -0.059 0.000 1.321 167 S CA 0.479 58.635 58.200 -0.073 0.000 1.243 167 S CB -2.719 60.452 63.200 -0.049 0.000 1.531 167 S HN 0.797 nan 8.310 nan 0.000 0.656 168 M N 2.588 122.139 119.600 -0.082 0.000 2.338 168 M HA 0.165 4.643 4.480 -0.003 0.000 0.360 168 M C 0.646 176.906 176.300 -0.066 0.000 1.547 168 M CA 1.420 56.676 55.300 -0.074 0.000 1.001 168 M CB -0.359 32.187 32.600 -0.091 0.000 2.008 168 M HN 0.416 nan 8.290 nan 0.000 0.464 169 N N 2.032 120.701 118.700 -0.050 0.000 2.732 169 N HA -0.192 4.546 4.740 -0.003 0.000 0.250 169 N C 0.502 175.998 175.510 -0.024 0.000 1.097 169 N CA 1.023 54.044 53.050 -0.047 0.000 0.812 169 N CB -1.537 36.899 38.487 -0.085 0.000 1.148 169 N HN 0.567 nan 8.380 nan 0.000 0.572 170 V N 0.470 120.392 119.914 0.012 0.000 2.244 170 V HA -0.170 3.948 4.120 -0.003 0.000 0.244 170 V C 2.041 178.229 176.094 0.157 0.000 1.042 170 V CA 1.987 64.338 62.300 0.086 0.000 1.006 170 V CB -0.265 31.619 31.823 0.101 0.000 0.641 170 V HN 0.338 nan 8.190 nan 0.000 0.446 171 N N 0.080 118.872 118.700 0.153 0.000 2.166 171 N HA -0.157 4.581 4.740 -0.003 0.000 0.186 171 N C 1.808 177.392 175.510 0.123 0.000 1.019 171 N CA 1.213 54.387 53.050 0.206 0.000 0.856 171 N CB -0.307 38.290 38.487 0.183 0.000 0.993 171 N HN 0.525 nan 8.380 nan 0.000 0.426 172 E N 0.876 121.115 120.200 0.066 0.000 2.085 172 E HA -0.079 4.269 4.350 -0.003 0.000 0.194 172 E C 1.956 178.558 176.600 0.003 0.000 0.994 172 E CA 0.485 56.904 56.400 0.033 0.000 0.801 172 E CB -0.201 29.500 29.700 0.001 0.000 0.743 172 E HN 0.361 nan 8.360 nan 0.000 0.453 173 I N -0.533 120.007 120.570 -0.050 0.000 2.315 173 I HA -0.234 3.934 4.170 -0.003 0.000 0.248 173 I C 1.401 177.408 176.117 -0.183 0.000 1.117 173 I CA 0.938 62.152 61.300 -0.143 0.000 1.404 173 I CB 0.063 37.924 38.000 -0.233 0.000 1.071 173 I HN 0.060 nan 8.210 nan 0.000 0.419 174 F N 0.058 119.854 119.950 -0.256 0.000 2.146 174 F HA -0.241 4.285 4.527 -0.002 0.000 0.298 174 F C 2.417 178.249 175.800 0.054 0.000 1.096 174 F CA 1.280 59.095 58.000 -0.310 0.000 1.275 174 F CB -0.421 37.788 39.000 -1.320 0.000 1.008 174 F HN 0.035 nan 8.300 nan 0.000 0.480 175 M N -0.370 119.362 119.600 0.221 0.000 2.175 175 M HA -0.078 4.400 4.480 -0.003 0.000 0.264 175 M C 2.514 178.903 176.300 0.148 0.000 1.063 175 M CA 1.436 56.890 55.300 0.256 0.000 1.119 175 M CB -1.734 30.981 32.600 0.192 0.000 1.377 175 M HN 0.178 nan 8.290 nan 0.000 0.415 176 A N 0.485 123.349 122.820 0.074 0.000 1.933 176 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 176 A C 2.266 179.854 177.584 0.008 0.000 1.175 176 A CA 1.262 53.315 52.037 0.027 0.000 0.628 176 A CB -0.780 18.219 19.000 -0.001 0.000 0.814 176 A HN 0.439 nan 8.150 nan 0.000 0.444 177 I N -0.367 120.214 120.570 0.018 0.000 2.202 177 I HA -0.256 3.912 4.170 -0.003 0.000 0.242 177 I C 2.983 179.025 176.117 -0.124 0.000 1.091 177 I CA 1.013 62.298 61.300 -0.025 0.000 1.368 177 I CB -0.337 37.687 38.000 0.039 0.000 1.058 177 I HN 0.347 nan 8.210 nan 0.000 0.410 178 A N 0.820 123.610 122.820 -0.051 0.000 1.940 178 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 178 A C 2.272 179.759 177.584 -0.161 0.000 1.176 178 A CA 1.710 53.612 52.037 -0.224 0.000 0.631 178 A CB -0.492 18.538 19.000 0.051 0.000 0.814 178 A HN 0.355 nan 8.150 nan 0.000 0.446 179 K N -0.626 119.742 120.400 -0.053 0.000 2.211 179 K HA -0.054 4.265 4.320 -0.003 0.000 0.203 179 K C 0.876 177.435 176.600 -0.069 0.000 1.050 179 K CA 0.977 57.239 56.287 -0.042 0.000 0.945 179 K CB -0.001 32.497 32.500 -0.004 0.000 0.732 179 K HN 0.169 nan 8.250 nan 0.000 0.451 180 K N 0.755 121.100 120.400 -0.090 0.000 2.410 180 K HA 0.204 4.522 4.320 -0.003 0.000 0.200 180 K C 0.516 177.041 176.600 -0.125 0.000 1.023 180 K CA 0.082 56.317 56.287 -0.086 0.000 1.149 180 K CB 0.124 32.586 32.500 -0.064 0.000 0.859 180 K HN 0.088 nan 8.250 nan 0.000 0.514 181 L N 0.000 121.108 121.223 -0.191 0.000 2.949 181 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 181 L CA 0.000 54.702 54.840 -0.231 0.000 0.813 181 L CB 0.000 41.785 42.059 -0.457 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502