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 1n6l_1_A DATA FIRST_RESID 15 DATA SEQUENCE GNKICQFKLV LLGESPVGKS SLVLRFVKGQ FHEFQESTIG AAFLTQTVCL DATA SEQUENCE DDTTVKFEIW DTAGQERYHS LAPMYYRGAQ AAIVVYDITN EESFARAKNW DATA SEQUENCE VKELQRQASP NIVIALSGNK ADLANKRAVD FQEAQSYADD NSLLFMETSA DATA SEQUENCE KTSMNVNEIF MAIAKKLP 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 0.000 174.912 174.900 0.020 0.000 0.946 15 G CA 0.000 45.111 45.100 0.018 0.000 0.502 16 N N -0.402 118.309 118.700 0.018 0.000 2.203 16 N HA 0.072 4.810 4.740 -0.003 0.000 0.207 16 N C 0.082 175.604 175.510 0.021 0.000 1.130 16 N CA -0.095 52.966 53.050 0.019 0.000 0.861 16 N CB 0.546 39.042 38.487 0.015 0.000 1.005 16 N HN 0.457 nan 8.380 nan 0.000 0.507 17 K N 1.167 121.581 120.400 0.023 0.000 2.218 17 K HA 0.388 4.706 4.320 -0.003 0.000 0.276 17 K C 0.058 176.677 176.600 0.032 0.000 1.022 17 K CA -0.434 55.868 56.287 0.025 0.000 0.946 17 K CB 1.491 34.004 32.500 0.022 0.000 1.000 17 K HN 0.274 nan 8.250 nan 0.000 0.468 18 I N -1.019 119.572 120.570 0.035 0.000 2.466 18 I HA 0.460 4.628 4.170 -0.003 0.000 0.289 18 I C -0.905 175.242 176.117 0.049 0.000 1.026 18 I CA -0.782 60.544 61.300 0.045 0.000 1.078 18 I CB 1.507 39.533 38.000 0.043 0.000 1.249 18 I HN 0.441 nan 8.210 nan 0.000 0.429 19 C N 4.468 123.804 119.300 0.060 0.000 2.614 19 C HA 0.715 5.173 4.460 -0.003 0.000 0.320 19 C C -0.327 174.724 174.990 0.102 0.000 1.200 19 C CA -0.276 58.782 59.018 0.067 0.000 1.700 19 C CB 1.943 29.709 27.740 0.045 0.000 2.275 19 C HN 0.898 nan 8.230 nan 0.000 0.492 20 Q N 1.532 121.406 119.800 0.124 0.000 2.345 20 Q HA 0.788 5.126 4.340 -0.003 0.000 0.275 20 Q C -1.692 174.449 176.000 0.234 0.000 1.063 20 Q CA -0.416 55.474 55.803 0.146 0.000 0.819 20 Q CB 2.088 30.886 28.738 0.100 0.000 1.356 20 Q HN 0.796 nan 8.270 nan 0.000 0.418 21 F N -0.105 119.828 119.950 -0.028 0.000 2.693 21 F HA 0.567 5.094 4.527 -0.000 0.000 0.309 21 F C -1.903 173.938 175.800 0.069 0.000 1.129 21 F CA -1.093 56.904 58.000 -0.005 0.000 0.948 21 F CB 1.422 40.377 39.000 -0.076 0.000 1.315 21 F HN 0.404 nan 8.300 nan 0.000 0.447 22 K N 3.421 123.863 120.400 0.070 0.000 2.183 22 K HA 0.672 4.989 4.320 -0.003 0.000 0.274 22 K C -1.955 174.729 176.600 0.140 0.000 1.009 22 K CA -0.685 55.652 56.287 0.083 0.000 0.888 22 K CB 1.524 34.161 32.500 0.229 0.000 1.078 22 K HN 0.921 nan 8.250 nan 0.000 0.459 23 L N 5.110 126.395 121.223 0.103 0.000 2.385 23 L HA 0.517 4.855 4.340 -0.003 0.000 0.273 23 L C -1.430 175.606 176.870 0.276 0.000 0.990 23 L CA -0.859 54.118 54.840 0.229 0.000 0.821 23 L CB 1.919 44.132 42.059 0.257 0.000 1.279 23 L HN 0.501 nan 8.230 nan 0.000 0.412 24 V N 5.789 125.847 119.914 0.239 0.000 2.628 24 V HA 0.565 4.683 4.120 -0.003 0.000 0.306 24 V C -0.884 175.277 176.094 0.110 0.000 1.045 24 V CA -0.516 61.918 62.300 0.223 0.000 0.905 24 V CB 2.043 34.001 31.823 0.225 0.000 0.997 24 V HN 0.678 nan 8.190 nan 0.000 0.436 25 L N 7.071 128.335 121.223 0.068 0.000 2.307 25 L HA 0.664 5.002 4.340 -0.003 0.000 0.284 25 L C -0.486 176.306 176.870 -0.131 0.000 1.023 25 L CA 0.136 54.963 54.840 -0.022 0.000 0.810 25 L CB 1.608 43.669 42.059 0.005 0.000 1.231 25 L HN 0.517 nan 8.230 nan 0.000 0.423 26 L N 2.285 123.354 121.223 -0.257 0.000 2.371 26 L HA 1.030 5.368 4.340 -0.003 0.000 0.262 26 L C 0.001 176.562 176.870 -0.514 0.000 1.006 26 L CA -0.640 53.839 54.840 -0.602 0.000 0.818 26 L CB 2.356 43.793 42.059 -1.037 0.000 1.354 26 L HN 0.690 nan 8.230 nan 0.000 0.415 27 G N 0.411 108.897 108.800 -0.522 0.000 2.347 27 G HA2 0.102 4.060 3.960 -0.003 0.000 0.303 27 G HA3 0.102 4.060 3.960 -0.003 0.000 0.303 27 G C -1.801 173.233 174.900 0.224 0.000 1.481 27 G CA -0.836 44.254 45.100 -0.016 0.000 0.914 27 G HN 0.617 nan 8.290 nan 0.000 0.638 28 E N -0.034 120.357 120.200 0.318 0.000 2.437 28 E HA 0.373 4.721 4.350 -0.003 0.000 0.263 28 E C 0.505 177.217 176.600 0.186 0.000 1.030 28 E CA 0.238 56.796 56.400 0.264 0.000 0.934 28 E CB 0.585 30.414 29.700 0.216 0.000 0.943 28 E HN 0.567 nan 8.360 nan 0.000 0.444 29 S N 3.715 119.520 115.700 0.174 0.000 2.513 29 S HA 0.354 4.822 4.470 -0.003 0.000 0.276 29 S C -2.201 172.472 174.600 0.121 0.000 1.254 29 S CA -1.239 57.045 58.200 0.140 0.000 1.053 29 S CB 0.989 64.281 63.200 0.154 0.000 0.958 29 S HN 0.434 nan 8.310 nan 0.000 0.491 30 P HA 0.245 nan 4.420 nan 0.000 0.192 30 P C 0.576 177.928 177.300 0.087 0.000 1.882 30 P CA -0.612 62.544 63.100 0.093 0.000 1.239 30 P CB 0.667 32.416 31.700 0.083 0.000 1.681 31 V N -1.366 118.604 119.914 0.094 0.000 3.141 31 V HA 0.303 4.421 4.120 -0.003 0.000 0.265 31 V C 1.257 177.387 176.094 0.061 0.000 1.126 31 V CA 1.332 63.683 62.300 0.085 0.000 1.141 31 V CB -1.310 30.578 31.823 0.108 0.000 0.743 31 V HN 0.566 nan 8.190 nan 0.000 0.492 32 G N -0.034 108.804 108.800 0.063 0.000 2.145 32 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.145 32 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.145 32 G C 0.528 175.461 174.900 0.054 0.000 1.017 32 G CA 0.230 45.370 45.100 0.066 0.000 0.682 32 G HN 0.470 nan 8.290 nan 0.000 0.504 33 K N 0.584 121.008 120.400 0.040 0.000 2.009 33 K HA -0.078 4.240 4.320 -0.003 0.000 0.210 33 K C 2.607 179.229 176.600 0.037 0.000 1.049 33 K CA 1.839 58.144 56.287 0.030 0.000 0.929 33 K CB -0.294 32.209 32.500 0.006 0.000 0.714 33 K HN 0.292 nan 8.250 nan 0.000 0.440 34 S N 0.862 116.574 115.700 0.020 0.000 2.382 34 S HA -0.112 4.356 4.470 -0.003 0.000 0.228 34 S C 2.124 176.726 174.600 0.005 0.000 1.027 34 S CA 1.383 59.584 58.200 0.002 0.000 0.991 34 S CB -0.169 63.026 63.200 -0.009 0.000 0.823 34 S HN 0.227 nan 8.310 nan 0.000 0.469 35 S N 1.695 117.412 115.700 0.029 0.000 2.382 35 S HA 0.040 4.508 4.470 -0.003 0.000 0.228 35 S C 1.794 176.451 174.600 0.095 0.000 1.027 35 S CA 0.827 59.063 58.200 0.061 0.000 0.991 35 S CB -0.397 62.909 63.200 0.177 0.000 0.823 35 S HN 0.351 nan 8.310 nan 0.000 0.469 36 L N 0.959 122.244 121.223 0.104 0.000 2.046 36 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 36 L C 2.339 179.314 176.870 0.174 0.000 1.077 36 L CA 0.933 55.863 54.840 0.150 0.000 0.747 36 L CB -0.608 41.542 42.059 0.152 0.000 0.896 36 L HN 0.202 nan 8.230 nan 0.000 0.432 37 V N -0.104 119.885 119.914 0.125 0.000 2.307 37 V HA -0.290 3.828 4.120 -0.003 0.000 0.245 37 V C 2.368 178.429 176.094 -0.055 0.000 1.045 37 V CA 1.610 63.936 62.300 0.043 0.000 1.024 37 V CB -0.384 31.445 31.823 0.010 0.000 0.651 37 V HN 0.334 nan 8.190 nan 0.000 0.449 38 L N -0.205 120.980 121.223 -0.063 0.000 2.079 38 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 38 L C 2.760 179.561 176.870 -0.115 0.000 1.081 38 L CA 1.724 56.490 54.840 -0.123 0.000 0.752 38 L CB -0.520 41.430 42.059 -0.182 0.000 0.896 38 L HN 0.296 nan 8.230 nan 0.000 0.433 39 R N 0.107 120.583 120.500 -0.040 0.000 2.075 39 R HA -0.220 4.118 4.340 -0.003 0.000 0.232 39 R C 2.144 178.415 176.300 -0.048 0.000 1.126 39 R CA 1.686 57.775 56.100 -0.018 0.000 0.963 39 R CB -0.834 29.496 30.300 0.050 0.000 0.858 39 R HN 0.249 nan 8.270 nan 0.000 0.435 40 F N -0.218 119.572 119.950 -0.265 0.000 2.146 40 F HA -0.029 4.496 4.527 -0.003 0.000 0.298 40 F C 1.749 177.289 175.800 -0.434 0.000 1.096 40 F CA 1.353 59.081 58.000 -0.454 0.000 1.275 40 F CB -0.281 38.113 39.000 -1.009 0.000 1.008 40 F HN -0.103 nan 8.300 nan 0.000 0.480 41 V N -0.031 119.587 119.914 -0.493 0.000 2.446 41 V HA -0.135 3.982 4.120 -0.003 0.000 0.244 41 V C 1.798 177.676 176.094 -0.360 0.000 1.039 41 V CA 1.857 63.842 62.300 -0.525 0.000 1.045 41 V CB -0.426 31.179 31.823 -0.363 0.000 0.681 41 V HN 0.214 nan 8.190 nan 0.000 0.459 42 K N -0.584 119.665 120.400 -0.251 0.000 2.402 42 K HA 0.344 4.662 4.320 -0.003 0.000 0.204 42 K C 1.245 177.759 176.600 -0.145 0.000 1.056 42 K CA 0.589 56.768 56.287 -0.180 0.000 1.069 42 K CB 1.126 33.545 32.500 -0.136 0.000 0.888 42 K HN 0.440 nan 8.250 nan 0.000 0.546 43 G N 2.736 111.446 108.800 -0.151 0.000 2.225 43 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.267 43 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.267 43 G C -0.272 174.589 174.900 -0.065 0.000 1.024 43 G CA 0.556 45.596 45.100 -0.100 0.000 0.784 43 G HN 0.379 nan 8.290 nan 0.000 0.507 44 Q N -1.537 118.209 119.800 -0.090 0.000 2.359 44 Q HA 0.827 5.165 4.340 -0.003 0.000 0.275 44 Q C -0.987 174.947 176.000 -0.111 0.000 1.082 44 Q CA -1.092 54.650 55.803 -0.102 0.000 0.849 44 Q CB 2.258 30.891 28.738 -0.176 0.000 1.377 44 Q HN 0.479 nan 8.270 nan 0.000 0.452 45 F N 0.451 120.240 119.950 -0.268 0.000 2.588 45 F HA 0.374 4.899 4.527 -0.003 0.000 0.318 45 F C -1.666 174.038 175.800 -0.159 0.000 1.155 45 F CA -0.395 57.458 58.000 -0.245 0.000 0.967 45 F CB 1.519 40.447 39.000 -0.120 0.000 1.236 45 F HN 0.574 nan 8.300 nan 0.000 0.455 46 H N 4.413 122.906 119.070 -0.962 0.000 2.587 46 H HA 0.225 4.779 4.556 -0.003 0.000 0.325 46 H C 0.413 175.103 175.328 -1.063 0.000 1.012 46 H CA -0.667 54.949 56.048 -0.720 0.000 1.213 46 H CB 1.984 31.545 29.762 -0.335 0.000 1.431 46 H HN 0.685 nan 8.280 nan 0.000 0.492 47 E N 2.660 122.403 120.200 -0.762 0.000 2.204 47 E HA -0.063 4.285 4.350 -0.003 0.000 0.195 47 E C -0.649 175.467 176.600 -0.807 0.000 0.990 47 E CA 1.030 56.943 56.400 -0.811 0.000 0.821 47 E CB 0.196 29.312 29.700 -0.973 0.000 0.750 47 E HN 0.446 nan 8.360 nan 0.000 0.477 48 F N 0.431 120.312 119.950 -0.115 0.000 2.382 48 F HA 0.441 4.966 4.527 -0.003 0.000 0.361 48 F C -0.104 175.652 175.800 -0.073 0.000 1.109 48 F CA -1.030 56.927 58.000 -0.071 0.000 1.031 48 F CB 1.457 40.419 39.000 -0.062 0.000 1.234 48 F HN -0.280 nan 8.300 nan 0.000 0.445 49 Q N 3.298 123.135 119.800 0.061 0.000 2.321 49 Q HA 0.282 4.620 4.340 -0.003 0.000 0.270 49 Q C -0.642 175.389 176.000 0.051 0.000 1.032 49 Q CA -0.802 55.026 55.803 0.041 0.000 0.784 49 Q CB 1.596 30.327 28.738 -0.012 0.000 1.264 49 Q HN 0.705 nan 8.270 nan 0.000 0.448 50 E N 1.670 121.898 120.200 0.045 0.000 2.383 50 E HA 0.348 4.696 4.350 -0.003 0.000 0.264 50 E C -0.757 175.868 176.600 0.042 0.000 1.050 50 E CA -0.490 55.936 56.400 0.044 0.000 0.896 50 E CB 0.827 30.546 29.700 0.032 0.000 0.982 50 E HN 0.467 nan 8.360 nan 0.000 0.424 51 S N 2.194 117.927 115.700 0.055 0.000 2.560 51 S HA 0.037 4.505 4.470 -0.003 0.000 0.284 51 S C -0.222 174.402 174.600 0.040 0.000 1.327 51 S CA -0.358 57.879 58.200 0.063 0.000 1.055 51 S CB 0.761 64.019 63.200 0.096 0.000 0.868 51 S HN 0.553 nan 8.310 nan 0.000 0.506 52 T N 3.321 117.881 114.554 0.010 0.000 2.907 52 T HA 0.338 4.686 4.350 -0.003 0.000 0.298 52 T C 0.247 174.880 174.700 -0.113 0.000 1.017 52 T CA -0.120 61.950 62.100 -0.050 0.000 1.118 52 T CB 0.116 68.936 68.868 -0.081 0.000 0.948 52 T HN 0.396 nan 8.240 nan 0.000 0.531 53 I N 2.849 123.342 120.570 -0.128 0.000 2.354 53 I HA 0.437 4.605 4.170 -0.003 0.000 0.286 53 I C 1.281 177.218 176.117 -0.299 0.000 1.007 53 I CA -0.144 61.053 61.300 -0.172 0.000 1.167 53 I CB 0.677 38.695 38.000 0.031 0.000 1.320 53 I HN 0.937 nan 8.210 nan 0.000 0.458 54 G N 5.387 113.724 108.800 -0.771 0.000 4.766 54 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.314 54 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.314 54 G C 0.076 174.802 174.900 -0.291 0.000 1.427 54 G CA 0.254 45.143 45.100 -0.352 0.000 1.024 54 G HN 1.205 nan 8.290 nan 0.000 0.754 55 A N -1.033 121.676 122.820 -0.186 0.000 2.608 55 A HA 0.999 5.317 4.320 -0.003 0.000 0.292 55 A C -0.368 177.167 177.584 -0.082 0.000 1.066 55 A CA 0.646 52.542 52.037 -0.235 0.000 0.676 55 A CB 0.734 19.398 19.000 -0.560 0.000 1.277 55 A HN 2.499 nan 8.150 nan 0.000 0.413 56 A N 0.113 122.876 122.820 -0.093 0.000 2.413 56 A HA 0.886 5.204 4.320 -0.003 0.000 0.307 56 A C -1.353 176.133 177.584 -0.164 0.000 1.087 56 A CA -0.443 51.538 52.037 -0.093 0.000 0.750 56 A CB 1.104 20.052 19.000 -0.087 0.000 1.296 56 A HN 1.825 nan 8.150 nan 0.000 0.423 57 F N 1.282 120.990 119.950 -0.403 0.000 2.529 57 F HA 0.777 5.302 4.527 -0.004 0.000 0.320 57 F C -1.459 174.124 175.800 -0.361 0.000 1.118 57 F CA -0.819 56.824 58.000 -0.595 0.000 0.915 57 F CB 1.450 39.925 39.000 -0.875 0.000 1.161 57 F HN 0.444 nan 8.300 nan 0.000 0.445 58 L N 3.619 124.136 121.223 -1.176 0.000 2.409 58 L HA 0.713 5.051 4.340 -0.003 0.000 0.255 58 L C -0.478 175.833 176.870 -0.931 0.000 1.027 58 L CA -0.634 53.724 54.840 -0.803 0.000 0.834 58 L CB 2.257 44.062 42.059 -0.424 0.000 1.426 58 L HN 0.597 nan 8.230 nan 0.000 0.411 59 T N 0.293 114.530 114.554 -0.529 0.000 2.906 59 T HA 0.783 5.131 4.350 -0.003 0.000 0.295 59 T C -1.709 172.846 174.700 -0.241 0.000 1.061 59 T CA -0.372 61.523 62.100 -0.342 0.000 1.000 59 T CB 1.670 70.424 68.868 -0.190 0.000 1.103 59 T HN 0.614 nan 8.240 nan 0.000 0.486 60 Q N 1.219 120.927 119.800 -0.154 0.000 2.353 60 Q HA 0.582 4.920 4.340 -0.003 0.000 0.275 60 Q C -1.748 174.245 176.000 -0.013 0.000 1.029 60 Q CA -0.437 55.225 55.803 -0.235 0.000 0.848 60 Q CB 2.204 30.577 28.738 -0.608 0.000 1.390 60 Q HN 0.647 nan 8.270 nan 0.000 0.401 61 T N 2.598 117.129 114.554 -0.038 0.000 2.824 61 T HA 0.739 5.087 4.350 -0.003 0.000 0.282 61 T C -0.742 173.994 174.700 0.059 0.000 0.993 61 T CA -0.283 61.871 62.100 0.091 0.000 0.967 61 T CB 1.013 69.909 68.868 0.046 0.000 0.960 61 T HN 0.631 nan 8.240 nan 0.000 0.441 62 V N -0.361 119.666 119.914 0.189 0.000 3.126 62 V HA 0.788 4.906 4.120 -0.003 0.000 0.314 62 V C -0.385 175.800 176.094 0.151 0.000 1.138 62 V CA -1.188 61.202 62.300 0.150 0.000 1.034 62 V CB 1.613 33.590 31.823 0.256 0.000 1.075 62 V HN 0.999 nan 8.190 nan 0.000 0.442 63 C N 3.891 123.256 119.300 0.108 0.000 2.239 63 C HA 0.781 5.239 4.460 -0.003 0.000 0.325 63 C C -0.394 174.658 174.990 0.103 0.000 1.231 63 C CA -0.343 58.729 59.018 0.089 0.000 1.652 63 C CB -0.601 27.171 27.740 0.054 0.000 2.284 63 C HN 0.982 nan 8.230 nan 0.000 0.499 64 L N 8.166 129.451 121.223 0.103 0.000 2.337 64 L HA 0.484 4.822 4.340 -0.003 0.000 0.269 64 L C 0.442 177.347 176.870 0.059 0.000 1.018 64 L CA 0.785 55.680 54.840 0.093 0.000 0.876 64 L CB -0.238 41.886 42.059 0.109 0.000 1.236 64 L HN 0.985 nan 8.230 nan 0.000 0.436 65 D N 1.814 122.242 120.400 0.048 0.000 4.230 65 D HA -0.283 4.355 4.640 -0.003 0.000 0.138 65 D C 0.213 176.531 176.300 0.031 0.000 0.772 65 D CA 1.999 56.019 54.000 0.034 0.000 1.136 65 D CB -0.389 40.428 40.800 0.027 0.000 0.547 65 D HN 0.807 nan 8.370 nan 0.000 0.537 66 D N 1.059 121.475 120.400 0.027 0.000 2.424 66 D HA 0.119 4.757 4.640 -0.003 0.000 0.220 66 D C -0.297 176.020 176.300 0.028 0.000 1.150 66 D CA 0.252 54.267 54.000 0.025 0.000 0.831 66 D CB 0.249 41.060 40.800 0.018 0.000 0.981 66 D HN 0.158 nan 8.370 nan 0.000 0.500 67 T N -0.124 114.452 114.554 0.036 0.000 2.861 67 T HA 0.346 4.694 4.350 -0.003 0.000 0.287 67 T C -0.417 174.319 174.700 0.060 0.000 1.003 67 T CA -0.432 61.693 62.100 0.042 0.000 0.977 67 T CB 2.059 70.948 68.868 0.035 0.000 0.996 67 T HN -0.180 nan 8.240 nan 0.000 0.448 68 T N 3.101 117.692 114.554 0.061 0.000 2.811 68 T HA 0.382 4.730 4.350 -0.003 0.000 0.309 68 T C 0.137 174.897 174.700 0.099 0.000 1.005 68 T CA -0.348 61.798 62.100 0.077 0.000 0.955 68 T CB 0.001 68.904 68.868 0.060 0.000 0.970 68 T HN 0.341 nan 8.240 nan 0.000 0.496 69 V N 5.006 125.006 119.914 0.144 0.000 2.406 69 V HA 0.373 4.491 4.120 -0.003 0.000 0.272 69 V C 0.399 176.636 176.094 0.238 0.000 1.043 69 V CA -0.775 61.626 62.300 0.169 0.000 0.915 69 V CB 1.197 33.124 31.823 0.173 0.000 0.988 69 V HN 0.654 nan 8.190 nan 0.000 0.466 70 K N 5.111 125.614 120.400 0.172 0.000 2.263 70 K HA 0.484 4.802 4.320 -0.003 0.000 0.272 70 K C -1.167 175.486 176.600 0.088 0.000 1.033 70 K CA -0.435 55.956 56.287 0.174 0.000 0.884 70 K CB 0.617 33.180 32.500 0.104 0.000 1.107 70 K HN 0.487 nan 8.250 nan 0.000 0.460 71 F N 3.000 122.919 119.950 -0.053 0.000 2.411 71 F HA 0.194 4.719 4.527 -0.003 0.000 0.350 71 F C 0.579 176.221 175.800 -0.263 0.000 1.114 71 F CA -0.419 57.410 58.000 -0.284 0.000 1.135 71 F CB 1.213 40.168 39.000 -0.074 0.000 1.120 71 F HN 0.382 nan 8.300 nan 0.000 0.495 72 E N 5.436 125.550 120.200 -0.143 0.000 2.073 72 E HA 0.356 4.704 4.350 -0.003 0.000 0.269 72 E C -0.715 175.852 176.600 -0.055 0.000 0.917 72 E CA -0.339 56.041 56.400 -0.032 0.000 0.757 72 E CB 1.439 31.288 29.700 0.248 0.000 1.111 72 E HN 0.500 nan 8.360 nan 0.000 0.410 73 I N 2.600 122.957 120.570 -0.355 0.000 2.339 73 I HA 0.268 4.436 4.170 -0.003 0.000 0.290 73 I C -0.623 175.337 176.117 -0.261 0.000 0.994 73 I CA -0.770 60.425 61.300 -0.173 0.000 1.191 73 I CB 0.817 38.739 38.000 -0.130 0.000 1.343 73 I HN 0.362 nan 8.210 nan 0.000 0.458 74 W N 5.166 126.496 121.300 0.051 0.000 2.291 74 W HA 0.258 4.915 4.660 -0.004 0.000 0.312 74 W C 0.014 176.501 176.519 -0.054 0.000 1.061 74 W CA -0.378 56.998 57.345 0.052 0.000 1.296 74 W CB 0.798 30.318 29.460 0.101 0.000 1.223 74 W HN 0.357 nan 8.180 nan 0.000 0.421 75 D N 3.385 123.810 120.400 0.041 0.000 2.428 75 D HA 0.117 4.755 4.640 -0.003 0.000 0.221 75 D C 0.322 176.572 176.300 -0.083 0.000 1.123 75 D CA -0.138 53.850 54.000 -0.020 0.000 0.869 75 D CB 0.593 41.359 40.800 -0.056 0.000 1.032 75 D HN 0.235 nan 8.370 nan 0.000 0.506 76 T N 0.664 115.154 114.554 -0.108 0.000 2.904 76 T HA 0.617 4.965 4.350 -0.003 0.000 0.290 76 T C 0.461 175.079 174.700 -0.137 0.000 1.018 76 T CA -0.950 61.033 62.100 -0.194 0.000 1.075 76 T CB 1.419 70.200 68.868 -0.146 0.000 0.986 76 T HN 0.373 nan 8.240 nan 0.000 0.523 77 A N 1.356 124.062 122.820 -0.191 0.000 2.409 77 A HA 0.582 4.900 4.320 -0.003 0.000 0.262 77 A C 1.431 179.049 177.584 0.055 0.000 1.113 77 A CA -0.275 51.660 52.037 -0.170 0.000 0.790 77 A CB -0.112 18.504 19.000 -0.640 0.000 1.046 77 A HN 1.181 nan 8.150 nan 0.000 0.496 78 G N 1.325 110.207 108.800 0.136 0.000 2.838 78 G HA2 0.117 4.075 3.960 -0.003 0.000 0.210 78 G HA3 0.117 4.075 3.960 -0.003 0.000 0.210 78 G C 0.578 175.676 174.900 0.331 0.000 1.153 78 G CA -0.112 45.130 45.100 0.236 0.000 0.778 78 G HN 0.803 nan 8.290 nan 0.000 0.539 79 Q N 0.563 120.591 119.800 0.380 0.000 2.349 79 Q HA 0.055 4.393 4.340 -0.003 0.000 0.287 79 Q C 0.923 177.101 176.000 0.297 0.000 1.044 79 Q CA -0.219 55.777 55.803 0.322 0.000 0.918 79 Q CB 0.877 29.803 28.738 0.313 0.000 1.242 79 Q HN 0.124 nan 8.270 nan 0.000 0.405 80 E N 2.389 122.690 120.200 0.169 0.000 2.147 80 E HA -0.255 4.093 4.350 -0.003 0.000 0.199 80 E C 1.795 178.463 176.600 0.113 0.000 1.005 80 E CA 1.548 58.027 56.400 0.133 0.000 0.810 80 E CB -0.020 29.723 29.700 0.072 0.000 0.736 80 E HN 0.604 nan 8.360 nan 0.000 0.460 81 R N -0.653 119.831 120.500 -0.028 0.000 2.293 81 R HA -0.121 4.217 4.340 -0.003 0.000 0.219 81 R C 1.262 177.474 176.300 -0.147 0.000 1.091 81 R CA 1.211 57.220 56.100 -0.152 0.000 1.004 81 R CB -0.536 29.570 30.300 -0.323 0.000 0.865 81 R HN 0.243 nan 8.270 nan 0.000 0.469 82 Y N -0.629 119.791 120.300 0.200 0.000 2.458 82 Y HA 0.130 4.678 4.550 -0.003 0.000 0.256 82 Y C 2.005 178.104 175.900 0.333 0.000 1.159 82 Y CA -0.148 58.094 58.100 0.237 0.000 1.261 82 Y CB -0.107 38.497 38.460 0.240 0.000 1.119 82 Y HN 0.240 nan 8.280 nan 0.000 0.524 83 H N 0.293 119.555 119.070 0.319 0.000 2.353 83 H HA -0.210 4.344 4.556 -0.004 0.000 0.298 83 H C 2.313 177.789 175.328 0.247 0.000 1.103 83 H CA 1.400 57.638 56.048 0.316 0.000 1.293 83 H CB 0.289 30.131 29.762 0.134 0.000 1.372 83 H HN 0.385 nan 8.280 nan 0.000 0.501 84 S N 0.122 115.947 115.700 0.209 0.000 2.507 84 S HA -0.076 4.392 4.470 -0.003 0.000 0.235 84 S C 1.884 176.521 174.600 0.062 0.000 0.988 84 S CA 0.783 59.015 58.200 0.055 0.000 0.944 84 S CB -0.311 62.893 63.200 0.006 0.000 0.762 84 S HN 0.435 nan 8.310 nan 0.000 0.526 85 L N 0.443 121.757 121.223 0.152 0.000 2.509 85 L HA 0.288 4.626 4.340 -0.003 0.000 0.222 85 L C 2.911 179.710 176.870 -0.117 0.000 1.123 85 L CA 0.498 55.346 54.840 0.014 0.000 0.856 85 L CB -0.656 41.512 42.059 0.182 0.000 0.985 85 L HN 0.397 nan 8.230 nan 0.000 0.456 86 A N 1.473 124.404 122.820 0.185 0.000 1.917 86 A HA -0.151 4.167 4.320 -0.003 0.000 0.219 86 A C -0.150 177.211 177.584 -0.371 0.000 1.182 86 A CA 1.781 53.962 52.037 0.239 0.000 0.633 86 A CB -1.705 17.728 19.000 0.722 0.000 0.819 86 A HN 0.266 nan 8.150 nan 0.000 0.448 87 P HA -0.141 nan 4.420 nan 0.000 0.221 87 P C 1.451 178.282 177.300 -0.782 0.000 1.145 87 P CA 0.989 63.350 63.100 -1.232 0.000 0.795 87 P CB -0.134 31.196 31.700 -0.618 0.000 0.775 88 M N -2.528 116.658 119.600 -0.691 0.000 2.374 88 M HA -0.103 4.375 4.480 -0.003 0.000 0.264 88 M C 1.518 177.359 176.300 -0.765 0.000 1.067 88 M CA 1.689 56.560 55.300 -0.715 0.000 1.103 88 M CB -1.306 30.787 32.600 -0.845 0.000 1.402 88 M HN 0.162 nan 8.290 nan 0.000 0.444 89 Y N -1.587 118.464 120.300 -0.414 0.000 2.479 89 Y HA -0.107 4.441 4.550 -0.004 0.000 0.283 89 Y C 2.177 177.933 175.900 -0.240 0.000 1.109 89 Y CA 0.163 57.986 58.100 -0.461 0.000 1.239 89 Y CB -0.321 37.996 38.460 -0.238 0.000 1.108 89 Y HN 0.266 nan 8.280 nan 0.000 0.548 90 Y N -0.279 120.025 120.300 0.007 0.000 2.497 90 Y HA 0.284 4.833 4.550 -0.002 0.000 0.265 90 Y C 2.046 177.948 175.900 0.004 0.000 1.111 90 Y CA -0.659 57.458 58.100 0.027 0.000 1.288 90 Y CB -0.834 37.669 38.460 0.072 0.000 1.082 90 Y HN -0.169 nan 8.280 nan 0.000 0.536 91 R N 1.421 121.938 120.500 0.028 0.000 2.133 91 R HA -0.142 4.196 4.340 -0.003 0.000 0.245 91 R C 2.047 178.394 176.300 0.078 0.000 1.137 91 R CA 2.362 58.498 56.100 0.060 0.000 0.947 91 R CB -1.028 29.213 30.300 -0.099 0.000 0.865 91 R HN 0.527 nan 8.270 nan 0.000 0.437 92 G N -1.267 107.548 108.800 0.026 0.000 3.371 92 G HA2 0.401 4.359 3.960 -0.003 0.000 0.248 92 G HA3 0.401 4.359 3.960 -0.003 0.000 0.248 92 G C -0.321 174.638 174.900 0.097 0.000 1.161 92 G CA 0.117 45.248 45.100 0.051 0.000 0.796 92 G HN 0.520 nan 8.290 nan 0.000 0.539 93 A N -0.116 122.781 122.820 0.128 0.000 2.425 93 A HA 0.518 4.836 4.320 -0.003 0.000 0.249 93 A C 1.063 178.751 177.584 0.172 0.000 1.084 93 A CA -0.142 51.998 52.037 0.173 0.000 0.781 93 A CB 0.704 19.823 19.000 0.197 0.000 1.019 93 A HN 0.223 nan 8.150 nan 0.000 0.490 94 Q N 0.244 120.179 119.800 0.225 0.000 2.402 94 Q HA 0.426 4.764 4.340 -0.003 0.000 0.206 94 Q C 0.360 176.464 176.000 0.173 0.000 0.919 94 Q CA 1.286 57.206 55.803 0.194 0.000 0.923 94 Q CB 0.463 29.344 28.738 0.238 0.000 1.048 94 Q HN 0.929 nan 8.270 nan 0.000 0.515 95 A N -0.734 122.235 122.820 0.249 0.000 2.606 95 A HA 0.898 5.216 4.320 -0.003 0.000 0.293 95 A C -1.609 176.085 177.584 0.182 0.000 1.082 95 A CA -0.263 51.891 52.037 0.194 0.000 0.685 95 A CB 1.365 20.518 19.000 0.254 0.000 1.284 95 A HN 0.060 nan 8.150 nan 0.000 0.408 96 A N 0.501 123.385 122.820 0.107 0.000 2.515 96 A HA 0.798 5.116 4.320 -0.003 0.000 0.298 96 A C -1.232 176.364 177.584 0.020 0.000 1.059 96 A CA -0.366 51.713 52.037 0.070 0.000 0.698 96 A CB 0.970 19.991 19.000 0.035 0.000 1.289 96 A HN 0.843 nan 8.150 nan 0.000 0.404 97 I N 2.062 122.622 120.570 -0.017 0.000 2.382 97 I HA 0.352 4.520 4.170 -0.003 0.000 0.286 97 I C -0.787 175.306 176.117 -0.040 0.000 1.002 97 I CA -0.873 60.389 61.300 -0.063 0.000 1.135 97 I CB 1.853 39.746 38.000 -0.178 0.000 1.288 97 I HN 0.306 nan 8.210 nan 0.000 0.448 98 V N 7.395 127.319 119.914 0.017 0.000 2.383 98 V HA 0.341 4.459 4.120 -0.003 0.000 0.275 98 V C 0.149 176.314 176.094 0.118 0.000 1.036 98 V CA -0.542 61.784 62.300 0.043 0.000 0.889 98 V CB 1.694 33.596 31.823 0.131 0.000 0.985 98 V HN 0.394 nan 8.190 nan 0.000 0.459 99 V N 6.295 126.263 119.914 0.090 0.000 2.513 99 V HA 0.603 4.721 4.120 -0.003 0.000 0.299 99 V C -0.534 175.700 176.094 0.234 0.000 1.035 99 V CA -0.655 61.711 62.300 0.110 0.000 0.889 99 V CB 1.417 33.255 31.823 0.024 0.000 0.988 99 V HN 0.878 nan 8.190 nan 0.000 0.440 100 Y N 0.700 121.088 120.300 0.146 0.000 2.665 100 Y HA 0.842 5.389 4.550 -0.004 0.000 0.336 100 Y C -0.864 175.108 175.900 0.120 0.000 1.085 100 Y CA -1.500 56.697 58.100 0.162 0.000 1.096 100 Y CB 1.503 40.108 38.460 0.241 0.000 1.301 100 Y HN 0.510 nan 8.280 nan 0.000 0.493 101 D N 1.418 121.939 120.400 0.202 0.000 2.344 101 D HA 0.185 4.823 4.640 -0.003 0.000 0.239 101 D C 0.703 177.093 176.300 0.150 0.000 1.064 101 D CA -0.721 53.321 54.000 0.070 0.000 0.829 101 D CB 1.355 42.221 40.800 0.110 0.000 1.129 101 D HN 0.791 nan 8.370 nan 0.000 0.506 102 I N 1.487 122.066 120.570 0.016 0.000 2.850 102 I HA -0.081 4.087 4.170 -0.003 0.000 0.266 102 I C 1.307 177.486 176.117 0.103 0.000 1.257 102 I CA 1.283 62.652 61.300 0.114 0.000 1.465 102 I CB -0.424 37.608 38.000 0.054 0.000 1.091 102 I HN 0.335 nan 8.210 nan 0.000 0.467 103 T N -2.001 112.602 114.554 0.082 0.000 3.144 103 T HA 0.139 4.487 4.350 -0.003 0.000 0.249 103 T C 0.529 175.278 174.700 0.080 0.000 1.089 103 T CA -0.289 61.851 62.100 0.066 0.000 0.989 103 T CB -0.495 68.401 68.868 0.047 0.000 0.992 103 T HN 0.420 nan 8.240 nan 0.000 0.540 104 N N 1.185 119.956 118.700 0.118 0.000 2.577 104 N HA 0.173 4.911 4.740 -0.003 0.000 0.275 104 N C 0.352 175.949 175.510 0.144 0.000 1.091 104 N CA -0.478 52.643 53.050 0.118 0.000 0.843 104 N CB 1.926 40.487 38.487 0.123 0.000 1.295 104 N HN 0.359 nan 8.380 nan 0.000 0.530 105 E N 1.857 122.120 120.200 0.105 0.000 2.118 105 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 105 E C 0.896 177.567 176.600 0.119 0.000 0.992 105 E CA 1.045 57.516 56.400 0.118 0.000 0.804 105 E CB 0.253 30.001 29.700 0.080 0.000 0.741 105 E HN 0.578 nan 8.360 nan 0.000 0.458 106 E N 0.612 120.861 120.200 0.082 0.000 2.110 106 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 106 E C 2.078 178.720 176.600 0.072 0.000 0.988 106 E CA 1.484 57.915 56.400 0.051 0.000 0.804 106 E CB -0.159 29.567 29.700 0.043 0.000 0.745 106 E HN 0.343 nan 8.360 nan 0.000 0.458 107 S N -0.224 115.557 115.700 0.134 0.000 2.402 107 S HA -0.135 4.333 4.470 -0.003 0.000 0.229 107 S C 1.996 176.725 174.600 0.216 0.000 1.021 107 S CA 0.821 59.134 58.200 0.188 0.000 0.974 107 S CB -0.671 62.671 63.200 0.238 0.000 0.800 107 S HN 0.314 nan 8.310 nan 0.000 0.484 108 F N 3.073 122.988 119.950 -0.058 0.000 2.146 108 F HA 0.247 4.771 4.527 -0.004 0.000 0.298 108 F C 2.486 178.098 175.800 -0.313 0.000 1.096 108 F CA 0.545 58.309 58.000 -0.393 0.000 1.275 108 F CB -1.071 37.570 39.000 -0.597 0.000 1.008 108 F HN 0.285 nan 8.300 nan 0.000 0.480 109 A N 0.460 123.120 122.820 -0.267 0.000 1.902 109 A HA -0.203 4.115 4.320 -0.003 0.000 0.217 109 A C 2.246 179.681 177.584 -0.248 0.000 1.181 109 A CA 1.788 53.611 52.037 -0.357 0.000 0.623 109 A CB -0.779 18.106 19.000 -0.192 0.000 0.818 109 A HN 0.387 nan 8.150 nan 0.000 0.443 110 R N 0.232 120.667 120.500 -0.108 0.000 2.096 110 R HA -0.017 4.321 4.340 -0.003 0.000 0.235 110 R C 2.087 178.391 176.300 0.006 0.000 1.127 110 R CA 1.845 57.903 56.100 -0.070 0.000 0.968 110 R CB -0.809 29.509 30.300 0.030 0.000 0.861 110 R HN 0.388 nan 8.270 nan 0.000 0.440 111 A N 0.765 123.631 122.820 0.076 0.000 1.933 111 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 111 A C 1.923 179.541 177.584 0.057 0.000 1.175 111 A CA 1.700 53.853 52.037 0.194 0.000 0.628 111 A CB -0.403 18.724 19.000 0.213 0.000 0.814 111 A HN 0.401 nan 8.150 nan 0.000 0.444 112 K N -0.225 120.038 120.400 -0.228 0.000 2.097 112 K HA -0.109 4.209 4.320 -0.003 0.000 0.206 112 K C 1.489 178.049 176.600 -0.067 0.000 1.049 112 K CA 1.290 57.442 56.287 -0.226 0.000 0.933 112 K CB -0.220 31.943 32.500 -0.560 0.000 0.717 112 K HN 0.403 nan 8.250 nan 0.000 0.442 113 N N 0.064 118.692 118.700 -0.119 0.000 2.270 113 N HA -0.116 4.622 4.740 -0.003 0.000 0.181 113 N C 1.465 176.927 175.510 -0.080 0.000 1.016 113 N CA 0.925 53.897 53.050 -0.131 0.000 0.870 113 N CB -0.145 38.209 38.487 -0.222 0.000 0.979 113 N HN 0.318 nan 8.380 nan 0.000 0.431 114 W N 1.049 122.332 121.300 -0.028 0.000 2.381 114 W HA -0.083 4.574 4.660 -0.005 0.000 0.301 114 W C 2.212 178.718 176.519 -0.022 0.000 1.205 114 W CA 0.308 57.646 57.345 -0.012 0.000 1.285 114 W CB -0.321 29.143 29.460 0.006 0.000 1.133 114 W HN -0.190 nan 8.180 nan 0.000 0.521 115 V N 0.764 120.823 119.914 0.242 0.000 2.343 115 V HA -0.332 3.786 4.120 -0.003 0.000 0.247 115 V C 2.079 178.221 176.094 0.079 0.000 1.051 115 V CA 1.939 64.326 62.300 0.146 0.000 1.036 115 V CB -0.758 31.171 31.823 0.177 0.000 0.654 115 V HN 0.170 nan 8.190 nan 0.000 0.451 116 K N -0.217 120.221 120.400 0.064 0.000 2.057 116 K HA -0.249 4.069 4.320 -0.003 0.000 0.207 116 K C 2.239 178.851 176.600 0.019 0.000 1.049 116 K CA 1.862 58.164 56.287 0.025 0.000 0.931 116 K CB -0.198 32.304 32.500 0.004 0.000 0.714 116 K HN 0.575 nan 8.250 nan 0.000 0.440 117 E N 1.139 121.362 120.200 0.039 0.000 2.077 117 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 117 E C 1.977 178.546 176.600 -0.053 0.000 0.989 117 E CA 0.845 57.271 56.400 0.044 0.000 0.800 117 E CB 0.026 29.808 29.700 0.137 0.000 0.746 117 E HN 0.212 nan 8.360 nan 0.000 0.452 118 L N 0.451 121.616 121.223 -0.096 0.000 2.046 118 L HA -0.204 4.134 4.340 -0.003 0.000 0.208 118 L C 2.704 179.515 176.870 -0.100 0.000 1.077 118 L CA 1.345 56.054 54.840 -0.219 0.000 0.747 118 L CB -0.376 41.593 42.059 -0.150 0.000 0.896 118 L HN 0.214 nan 8.230 nan 0.000 0.432 119 Q N -0.384 119.391 119.800 -0.041 0.000 2.226 119 Q HA -0.173 4.165 4.340 -0.003 0.000 0.204 119 Q C 2.224 178.216 176.000 -0.012 0.000 0.975 119 Q CA 1.212 57.001 55.803 -0.022 0.000 0.866 119 Q CB 0.040 28.769 28.738 -0.015 0.000 0.915 119 Q HN 0.482 nan 8.270 nan 0.000 0.440 120 R N -0.697 119.799 120.500 -0.007 0.000 2.156 120 R HA 0.045 4.383 4.340 -0.003 0.000 0.207 120 R C 1.533 177.851 176.300 0.030 0.000 1.040 120 R CA 0.586 56.692 56.100 0.011 0.000 1.013 120 R CB 0.461 30.770 30.300 0.015 0.000 0.931 120 R HN 0.120 nan 8.270 nan 0.000 0.465 121 Q N -0.771 119.052 119.800 0.038 0.000 2.245 121 Q HA 0.337 4.675 4.340 -0.003 0.000 0.236 121 Q C 0.260 176.359 176.000 0.164 0.000 0.842 121 Q CA 0.121 55.994 55.803 0.115 0.000 0.945 121 Q CB 1.423 30.293 28.738 0.221 0.000 1.122 121 Q HN 0.140 nan 8.270 nan 0.000 0.506 122 A N 0.962 123.809 122.820 0.045 0.000 2.257 122 A HA 0.507 4.825 4.320 -0.003 0.000 0.290 122 A C 0.243 177.873 177.584 0.077 0.000 1.201 122 A CA -0.345 51.747 52.037 0.091 0.000 0.863 122 A CB 0.354 19.320 19.000 -0.057 0.000 1.256 122 A HN 0.083 nan 8.150 nan 0.000 0.506 123 S N 1.759 117.510 115.700 0.085 0.000 2.552 123 S HA 0.170 4.638 4.470 -0.003 0.000 0.289 123 S C -1.284 173.337 174.600 0.036 0.000 1.304 123 S CA -0.188 58.048 58.200 0.060 0.000 1.063 123 S CB 0.437 63.675 63.200 0.063 0.000 0.848 123 S HN 0.613 nan 8.310 nan 0.000 0.499 124 P HA -0.124 nan 4.420 nan 0.000 0.219 124 P C 0.066 177.372 177.300 0.009 0.000 1.146 124 P CA 1.220 64.328 63.100 0.014 0.000 0.808 124 P CB -0.036 31.672 31.700 0.013 0.000 0.779 125 N N -0.675 118.033 118.700 0.013 0.000 2.251 125 N HA 0.172 4.910 4.740 -0.003 0.000 0.217 125 N C 0.628 176.142 175.510 0.008 0.000 1.124 125 N CA -0.464 52.590 53.050 0.006 0.000 0.843 125 N CB 0.123 38.613 38.487 0.005 0.000 1.024 125 N HN 0.172 nan 8.380 nan 0.000 0.501 126 I N 1.651 122.232 120.570 0.018 0.000 2.710 126 I HA -0.031 4.137 4.170 -0.003 0.000 0.286 126 I C -0.255 175.867 176.117 0.009 0.000 1.181 126 I CA -0.094 61.222 61.300 0.026 0.000 1.430 126 I CB 0.668 38.688 38.000 0.035 0.000 1.367 126 I HN -0.219 nan 8.210 nan 0.000 0.577 127 V N 8.901 128.820 119.914 0.008 0.000 2.406 127 V HA 0.295 4.413 4.120 -0.003 0.000 0.272 127 V C 0.277 176.376 176.094 0.008 0.000 1.043 127 V CA -0.243 62.052 62.300 -0.010 0.000 0.915 127 V CB 0.989 32.787 31.823 -0.041 0.000 0.988 127 V HN 0.450 nan 8.190 nan 0.000 0.466 128 I N 4.561 125.133 120.570 0.003 0.000 2.378 128 I HA 0.724 4.892 4.170 -0.003 0.000 0.291 128 I C 0.303 176.432 176.117 0.020 0.000 0.992 128 I CA -0.386 60.923 61.300 0.015 0.000 1.154 128 I CB 1.769 39.778 38.000 0.015 0.000 1.315 128 I HN 0.651 nan 8.210 nan 0.000 0.448 129 A N 6.383 129.216 122.820 0.020 0.000 2.337 129 A HA 0.864 5.182 4.320 -0.003 0.000 0.331 129 A C -1.275 176.359 177.584 0.084 0.000 1.137 129 A CA -0.537 51.517 52.037 0.029 0.000 0.807 129 A CB 1.662 20.637 19.000 -0.042 0.000 1.250 129 A HN 0.606 nan 8.150 nan 0.000 0.468 130 L N 1.444 122.771 121.223 0.174 0.000 2.349 130 L HA 0.636 4.974 4.340 -0.003 0.000 0.278 130 L C -0.043 177.011 176.870 0.307 0.000 0.996 130 L CA 0.076 55.104 54.840 0.312 0.000 0.825 130 L CB 1.825 44.163 42.059 0.466 0.000 1.243 130 L HN 0.618 nan 8.230 nan 0.000 0.412 131 S N 3.494 119.293 115.700 0.166 0.000 2.429 131 S HA 0.715 5.183 4.470 -0.003 0.000 0.302 131 S C 0.212 174.707 174.600 -0.175 0.000 1.115 131 S CA -0.211 57.978 58.200 -0.018 0.000 1.095 131 S CB 0.750 63.890 63.200 -0.099 0.000 0.987 131 S HN 0.945 nan 8.310 nan 0.000 0.474 132 G N 4.439 113.077 108.800 -0.271 0.000 2.663 132 G HA2 0.242 4.200 3.960 -0.003 0.000 0.320 132 G HA3 0.242 4.200 3.960 -0.003 0.000 0.320 132 G C -0.013 174.623 174.900 -0.440 0.000 0.937 132 G CA -0.587 44.039 45.100 -0.789 0.000 1.332 132 G HN 0.707 nan 8.290 nan 0.000 0.461 133 N N 1.156 119.616 118.700 -0.400 0.000 2.379 133 N HA 0.244 4.982 4.740 -0.003 0.000 0.260 133 N C 0.775 176.203 175.510 -0.137 0.000 1.254 133 N CA -0.405 52.527 53.050 -0.196 0.000 0.958 133 N CB 0.415 38.830 38.487 -0.120 0.000 1.208 133 N HN 0.457 nan 8.380 nan 0.000 0.532 134 K N -0.916 119.428 120.400 -0.093 0.000 3.117 134 K HA -0.203 4.115 4.320 -0.003 0.000 0.269 134 K C 0.289 176.846 176.600 -0.072 0.000 1.098 134 K CA 0.562 56.806 56.287 -0.071 0.000 0.785 134 K CB -2.020 30.462 32.500 -0.030 0.000 1.242 134 K HN 0.534 nan 8.250 nan 0.000 0.491 135 A N 1.487 124.254 122.820 -0.087 0.000 2.125 135 A HA -0.192 4.126 4.320 -0.003 0.000 0.219 135 A C 1.868 179.411 177.584 -0.067 0.000 1.156 135 A CA 1.717 53.713 52.037 -0.068 0.000 0.671 135 A CB -0.254 18.701 19.000 -0.075 0.000 0.794 135 A HN 0.627 nan 8.150 nan 0.000 0.459 136 D N 0.048 120.396 120.400 -0.087 0.000 2.350 136 D HA -0.094 4.544 4.640 -0.003 0.000 0.216 136 D C 1.005 177.269 176.300 -0.060 0.000 0.968 136 D CA 0.567 54.515 54.000 -0.087 0.000 0.894 136 D CB -0.284 40.442 40.800 -0.123 0.000 0.909 136 D HN 0.502 nan 8.370 nan 0.000 0.520 137 L N 0.752 121.947 121.223 -0.046 0.000 2.851 137 L HA 0.335 4.673 4.340 -0.003 0.000 0.237 137 L C 1.998 178.861 176.870 -0.012 0.000 1.257 137 L CA -0.355 54.470 54.840 -0.024 0.000 1.061 137 L CB 0.225 42.277 42.059 -0.013 0.000 1.372 137 L HN -0.048 nan 8.230 nan 0.000 0.493 138 A N 1.091 123.900 122.820 -0.018 0.000 2.125 138 A HA -0.184 4.134 4.320 -0.003 0.000 0.219 138 A C 2.023 179.606 177.584 -0.002 0.000 1.156 138 A CA 1.454 53.487 52.037 -0.007 0.000 0.671 138 A CB -0.432 18.558 19.000 -0.016 0.000 0.794 138 A HN 0.714 nan 8.150 nan 0.000 0.459 139 N N -0.199 118.497 118.700 -0.006 0.000 2.573 139 N HA -0.104 4.633 4.740 -0.003 0.000 0.187 139 N C 0.610 176.123 175.510 0.005 0.000 1.107 139 N CA 0.943 53.992 53.050 -0.002 0.000 0.918 139 N CB -0.146 38.338 38.487 -0.005 0.000 0.966 139 N HN 0.523 nan 8.380 nan 0.000 0.448 140 K N 0.327 120.732 120.400 0.009 0.000 2.564 140 K HA 0.158 4.476 4.320 -0.003 0.000 0.205 140 K C -0.048 176.565 176.600 0.022 0.000 1.053 140 K CA -0.510 55.786 56.287 0.016 0.000 1.072 140 K CB 1.089 33.600 32.500 0.018 0.000 0.822 140 K HN 0.064 nan 8.250 nan 0.000 0.497 141 R N 0.840 121.353 120.500 0.022 0.000 2.583 141 R HA -0.032 4.306 4.340 -0.003 0.000 0.274 141 R C 0.352 176.669 176.300 0.029 0.000 0.998 141 R CA 0.684 56.803 56.100 0.031 0.000 1.081 141 R CB 0.525 30.845 30.300 0.033 0.000 0.940 141 R HN 0.260 nan 8.270 nan 0.000 0.413 142 A N 4.305 127.144 122.820 0.033 0.000 2.427 142 A HA 0.223 4.541 4.320 -0.003 0.000 0.225 142 A C -0.565 177.016 177.584 -0.005 0.000 1.257 142 A CA -0.180 51.872 52.037 0.025 0.000 0.985 142 A CB 0.837 19.861 19.000 0.040 0.000 1.136 142 A HN 0.384 nan 8.150 nan 0.000 0.538 143 V N 1.627 121.525 119.914 -0.026 0.000 2.407 143 V HA 0.250 4.368 4.120 -0.003 0.000 0.291 143 V C -0.903 175.135 176.094 -0.092 0.000 1.018 143 V CA -0.838 61.364 62.300 -0.162 0.000 0.842 143 V CB 1.250 32.853 31.823 -0.367 0.000 0.996 143 V HN 0.466 nan 8.190 nan 0.000 0.426 144 D N 2.496 122.844 120.400 -0.086 0.000 2.458 144 D HA 0.018 4.656 4.640 -0.003 0.000 0.243 144 D C 0.859 177.175 176.300 0.027 0.000 1.146 144 D CA 0.101 54.105 54.000 0.006 0.000 0.877 144 D CB 0.608 41.411 40.800 0.005 0.000 1.176 144 D HN 0.420 nan 8.370 nan 0.000 0.461 145 F N 3.270 123.238 119.950 0.029 0.000 2.095 145 F HA -0.225 4.300 4.527 -0.004 0.000 0.298 145 F C 2.139 177.998 175.800 0.100 0.000 1.104 145 F CA 1.645 59.722 58.000 0.128 0.000 1.232 145 F CB -0.169 38.915 39.000 0.141 0.000 0.987 145 F HN 0.475 nan 8.300 nan 0.000 0.475 146 Q N 0.899 120.809 119.800 0.183 0.000 2.124 146 Q HA -0.232 4.106 4.340 -0.003 0.000 0.202 146 Q C 2.164 178.121 176.000 -0.072 0.000 0.977 146 Q CA 2.107 57.949 55.803 0.065 0.000 0.850 146 Q CB -0.542 28.281 28.738 0.143 0.000 0.901 146 Q HN 0.683 nan 8.270 nan 0.000 0.429 147 E N -1.049 119.111 120.200 -0.066 0.000 2.077 147 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 147 E C 1.685 178.224 176.600 -0.103 0.000 0.989 147 E CA 1.051 57.419 56.400 -0.054 0.000 0.800 147 E CB -0.220 29.461 29.700 -0.032 0.000 0.746 147 E HN 0.436 nan 8.360 nan 0.000 0.452 148 A N 0.644 123.275 122.820 -0.314 0.000 1.930 148 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 148 A C 2.122 179.256 177.584 -0.750 0.000 1.175 148 A CA 1.613 53.344 52.037 -0.509 0.000 0.627 148 A CB -0.574 17.913 19.000 -0.854 0.000 0.815 148 A HN 0.316 nan 8.150 nan 0.000 0.443 149 Q N 0.305 119.640 119.800 -0.774 0.000 2.084 149 Q HA -0.112 4.226 4.340 -0.003 0.000 0.202 149 Q C 2.176 178.045 176.000 -0.219 0.000 0.978 149 Q CA 2.307 57.823 55.803 -0.478 0.000 0.844 149 Q CB -0.473 28.101 28.738 -0.273 0.000 0.898 149 Q HN 0.530 nan 8.270 nan 0.000 0.426 150 S N -0.581 115.034 115.700 -0.141 0.000 2.368 150 S HA -0.156 4.312 4.470 -0.003 0.000 0.225 150 S C 1.521 176.083 174.600 -0.064 0.000 1.030 150 S CA 1.150 59.311 58.200 -0.064 0.000 0.999 150 S CB -0.629 62.558 63.200 -0.021 0.000 0.844 150 S HN 0.624 nan 8.310 nan 0.000 0.459 151 Y N 2.482 122.702 120.300 -0.133 0.000 2.145 151 Y HA -0.138 4.413 4.550 0.000 0.000 0.286 151 Y C 2.354 178.183 175.900 -0.118 0.000 1.145 151 Y CA 1.084 59.116 58.100 -0.114 0.000 1.148 151 Y CB -0.872 37.532 38.460 -0.093 0.000 0.981 151 Y HN 0.189 nan 8.280 nan 0.000 0.507 152 A N 0.292 122.906 122.820 -0.343 0.000 1.902 152 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 152 A C 1.937 179.379 177.584 -0.237 0.000 1.181 152 A CA 1.961 53.806 52.037 -0.321 0.000 0.623 152 A CB -0.878 18.054 19.000 -0.113 0.000 0.818 152 A HN 0.559 nan 8.150 nan 0.000 0.443 153 D N 0.353 120.658 120.400 -0.159 0.000 2.117 153 D HA -0.121 4.517 4.640 -0.003 0.000 0.197 153 D C 1.234 177.456 176.300 -0.130 0.000 0.987 153 D CA 1.443 55.381 54.000 -0.102 0.000 0.829 153 D CB -0.458 40.307 40.800 -0.059 0.000 0.961 153 D HN 0.375 nan 8.370 nan 0.000 0.460 154 D N 0.100 120.399 120.400 -0.168 0.000 2.219 154 D HA -0.075 4.563 4.640 -0.003 0.000 0.205 154 D C 0.830 177.015 176.300 -0.193 0.000 0.970 154 D CA 0.722 54.630 54.000 -0.153 0.000 0.851 154 D CB -0.355 40.366 40.800 -0.133 0.000 0.943 154 D HN 0.235 nan 8.370 nan 0.000 0.488 155 N N -0.636 117.882 118.700 -0.302 0.000 2.214 155 N HA 0.084 4.822 4.740 -0.003 0.000 0.214 155 N C -0.630 174.768 175.510 -0.187 0.000 1.132 155 N CA -0.009 52.871 53.050 -0.283 0.000 0.856 155 N CB 0.705 38.905 38.487 -0.479 0.000 1.020 155 N HN -0.267 nan 8.380 nan 0.000 0.509 156 S N 0.458 116.071 115.700 -0.144 0.000 3.711 156 S HA -0.158 4.310 4.470 -0.003 0.000 0.374 156 S C -0.399 174.159 174.600 -0.070 0.000 0.969 156 S CA 0.420 58.568 58.200 -0.087 0.000 1.198 156 S CB -1.587 61.574 63.200 -0.065 0.000 0.903 156 S HN 0.320 nan 8.310 nan 0.000 0.493 157 L N 0.596 121.773 121.223 -0.076 0.000 2.346 157 L HA 0.688 5.026 4.340 -0.003 0.000 0.274 157 L C 0.041 176.932 176.870 0.034 0.000 1.007 157 L CA -1.158 53.669 54.840 -0.021 0.000 0.818 157 L CB 1.104 43.150 42.059 -0.022 0.000 1.284 157 L HN 0.199 nan 8.230 nan 0.000 0.424 158 L N 3.099 124.354 121.223 0.053 0.000 2.295 158 L HA 0.380 4.718 4.340 -0.003 0.000 0.288 158 L C -0.879 176.076 176.870 0.142 0.000 1.079 158 L CA 0.213 55.094 54.840 0.068 0.000 0.830 158 L CB 0.002 42.072 42.059 0.018 0.000 1.200 158 L HN 0.366 nan 8.230 nan 0.000 0.438 159 F N 6.796 126.745 119.950 -0.001 0.000 2.421 159 F HA 0.767 5.291 4.527 -0.005 0.000 0.337 159 F C -0.628 175.186 175.800 0.023 0.000 1.105 159 F CA -0.807 57.203 58.000 0.016 0.000 1.049 159 F CB 1.151 40.152 39.000 0.001 0.000 1.139 159 F HN 0.510 nan 8.300 nan 0.000 0.479 160 M N 4.579 123.735 119.600 -0.739 0.000 2.413 160 M HA 0.253 4.731 4.480 -0.003 0.000 0.287 160 M C -1.110 174.716 176.300 -0.789 0.000 1.186 160 M CA -0.665 54.196 55.300 -0.731 0.000 0.927 160 M CB 2.764 35.184 32.600 -0.299 0.000 1.715 160 M HN 0.530 nan 8.290 nan 0.000 0.478 161 E N 1.629 121.501 120.200 -0.548 0.000 2.301 161 E HA 0.506 4.854 4.350 -0.003 0.000 0.275 161 E C -0.538 175.946 176.600 -0.194 0.000 1.030 161 E CA -0.093 56.145 56.400 -0.271 0.000 0.852 161 E CB 1.634 31.317 29.700 -0.029 0.000 1.060 161 E HN 0.668 nan 8.360 nan 0.000 0.401 162 T N -1.187 113.267 114.554 -0.167 0.000 2.883 162 T HA 0.520 4.868 4.350 -0.003 0.000 0.296 162 T C -0.582 174.048 174.700 -0.117 0.000 1.117 162 T CA -0.935 61.087 62.100 -0.129 0.000 1.006 162 T CB 1.794 70.592 68.868 -0.117 0.000 1.191 162 T HN 0.217 nan 8.240 nan 0.000 0.508 163 S N -0.328 115.306 115.700 -0.109 0.000 2.789 163 S HA 0.590 5.058 4.470 -0.003 0.000 0.286 163 S C 1.087 175.594 174.600 -0.154 0.000 1.153 163 S CA -0.146 57.971 58.200 -0.140 0.000 1.084 163 S CB 0.535 63.638 63.200 -0.162 0.000 1.036 163 S HN 1.137 nan 8.310 nan 0.000 0.484 164 A N 4.858 127.599 122.820 -0.132 0.000 1.972 164 A HA -0.028 4.290 4.320 -0.003 0.000 0.219 164 A C 1.979 179.323 177.584 -0.400 0.000 1.169 164 A CA 1.630 53.614 52.037 -0.088 0.000 0.635 164 A CB -0.417 18.647 19.000 0.107 0.000 0.810 164 A HN 0.807 nan 8.150 nan 0.000 0.446 165 K N -0.408 119.498 120.400 -0.823 0.000 2.057 165 K HA -0.142 4.176 4.320 -0.003 0.000 0.206 165 K C 1.980 178.180 176.600 -0.668 0.000 1.050 165 K CA 1.958 57.351 56.287 -1.490 0.000 0.935 165 K CB -0.185 31.603 32.500 -1.187 0.000 0.715 165 K HN 0.604 nan 8.250 nan 0.000 0.439 166 T N -3.174 111.155 114.554 -0.376 0.000 3.037 166 T HA 0.065 4.413 4.350 -0.003 0.000 0.251 166 T C 0.966 175.580 174.700 -0.144 0.000 1.079 166 T CA 0.768 62.737 62.100 -0.218 0.000 1.067 166 T CB 0.118 68.888 68.868 -0.162 0.000 0.948 166 T HN 0.380 nan 8.240 nan 0.000 0.496 167 S N -0.246 115.373 115.700 -0.135 0.000 2.417 167 S HA -0.205 4.263 4.470 -0.003 0.000 0.260 167 S C 0.176 174.743 174.600 -0.054 0.000 1.333 167 S CA 0.426 58.584 58.200 -0.070 0.000 1.219 167 S CB -2.707 60.465 63.200 -0.047 0.000 1.510 167 S HN 0.747 nan 8.310 nan 0.000 0.656 168 M N 2.593 122.145 119.600 -0.079 0.000 2.336 168 M HA 0.133 4.611 4.480 -0.003 0.000 0.371 168 M C 0.618 176.882 176.300 -0.060 0.000 1.542 168 M CA 1.491 56.748 55.300 -0.071 0.000 0.959 168 M CB -0.382 32.164 32.600 -0.089 0.000 2.033 168 M HN 0.433 nan 8.290 nan 0.000 0.472 169 N N 1.915 120.588 118.700 -0.045 0.000 2.732 169 N HA -0.193 4.545 4.740 -0.003 0.000 0.250 169 N C 0.489 175.991 175.510 -0.014 0.000 1.097 169 N CA 1.028 54.054 53.050 -0.041 0.000 0.812 169 N CB -1.532 36.906 38.487 -0.081 0.000 1.148 169 N HN 0.558 nan 8.380 nan 0.000 0.572 170 V N 0.772 120.701 119.914 0.025 0.000 2.255 170 V HA -0.140 3.978 4.120 -0.003 0.000 0.243 170 V C 2.308 178.519 176.094 0.196 0.000 1.038 170 V CA 2.034 64.399 62.300 0.109 0.000 1.008 170 V CB -0.383 31.511 31.823 0.119 0.000 0.645 170 V HN 0.497 nan 8.190 nan 0.000 0.449 171 N N 0.123 118.930 118.700 0.179 0.000 2.166 171 N HA -0.205 4.533 4.740 -0.003 0.000 0.186 171 N C 1.810 177.412 175.510 0.153 0.000 1.019 171 N CA 1.618 54.811 53.050 0.238 0.000 0.856 171 N CB 0.097 38.694 38.487 0.183 0.000 0.993 171 N HN 0.513 nan 8.380 nan 0.000 0.426 172 E N 1.026 121.276 120.200 0.084 0.000 2.085 172 E HA -0.084 4.264 4.350 -0.003 0.000 0.194 172 E C 1.949 178.558 176.600 0.014 0.000 0.994 172 E CA 0.653 57.079 56.400 0.044 0.000 0.801 172 E CB -0.217 29.488 29.700 0.009 0.000 0.743 172 E HN 0.423 nan 8.360 nan 0.000 0.453 173 I N -0.551 119.996 120.570 -0.038 0.000 2.315 173 I HA -0.233 3.935 4.170 -0.003 0.000 0.248 173 I C 1.395 177.407 176.117 -0.176 0.000 1.117 173 I CA 0.938 62.156 61.300 -0.137 0.000 1.404 173 I CB 0.062 37.920 38.000 -0.236 0.000 1.071 173 I HN 0.058 nan 8.210 nan 0.000 0.419 174 F N 0.015 119.822 119.950 -0.237 0.000 2.146 174 F HA -0.237 4.288 4.527 -0.003 0.000 0.298 174 F C 2.426 178.262 175.800 0.060 0.000 1.096 174 F CA 1.233 59.059 58.000 -0.289 0.000 1.275 174 F CB -0.431 37.791 39.000 -1.297 0.000 1.008 174 F HN 0.031 nan 8.300 nan 0.000 0.480 175 M N -0.291 119.448 119.600 0.232 0.000 2.175 175 M HA -0.088 4.390 4.480 -0.003 0.000 0.264 175 M C 2.523 178.913 176.300 0.150 0.000 1.063 175 M CA 1.474 56.931 55.300 0.262 0.000 1.119 175 M CB -1.745 30.974 32.600 0.199 0.000 1.377 175 M HN 0.180 nan 8.290 nan 0.000 0.415 176 A N 0.453 123.319 122.820 0.077 0.000 1.933 176 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 176 A C 2.265 179.853 177.584 0.006 0.000 1.175 176 A CA 1.282 53.336 52.037 0.028 0.000 0.628 176 A CB -0.801 18.200 19.000 0.002 0.000 0.814 176 A HN 0.441 nan 8.150 nan 0.000 0.444 177 I N -0.312 120.267 120.570 0.014 0.000 2.202 177 I HA -0.263 3.905 4.170 -0.003 0.000 0.242 177 I C 2.976 179.013 176.117 -0.134 0.000 1.091 177 I CA 1.055 62.335 61.300 -0.033 0.000 1.368 177 I CB -0.327 37.688 38.000 0.025 0.000 1.058 177 I HN 0.342 nan 8.210 nan 0.000 0.410 178 A N 0.834 123.611 122.820 -0.072 0.000 1.940 178 A HA -0.241 4.076 4.320 -0.003 0.000 0.219 178 A C 2.263 179.743 177.584 -0.173 0.000 1.176 178 A CA 1.725 53.608 52.037 -0.256 0.000 0.631 178 A CB -0.500 18.505 19.000 0.009 0.000 0.814 178 A HN 0.360 nan 8.150 nan 0.000 0.446 179 K N -0.554 119.812 120.400 -0.057 0.000 2.209 179 K HA -0.069 4.249 4.320 -0.003 0.000 0.204 179 K C 1.272 177.830 176.600 -0.070 0.000 1.048 179 K CA 1.070 57.332 56.287 -0.043 0.000 0.940 179 K CB -0.003 32.495 32.500 -0.003 0.000 0.729 179 K HN 0.170 nan 8.250 nan 0.000 0.451 180 K N 0.634 120.978 120.400 -0.093 0.000 2.404 180 K HA 0.145 4.463 4.320 -0.003 0.000 0.194 180 K C 0.515 177.042 176.600 -0.122 0.000 1.023 180 K CA 0.191 56.425 56.287 -0.088 0.000 1.094 180 K CB 0.080 32.538 32.500 -0.070 0.000 0.841 180 K HN 0.113 nan 8.250 nan 0.000 0.523 181 L N 2.061 123.168 121.223 -0.194 0.000 2.395 181 L HA 0.158 4.496 4.340 -0.003 0.000 0.269 181 L C -1.570 175.217 176.870 -0.139 0.000 1.133 181 L CA -1.756 52.952 54.840 -0.220 0.000 0.812 181 L CB -0.142 41.666 42.059 -0.418 0.000 1.125 181 L HN -0.045 nan 8.230 nan 0.000 0.452 182 P HA 0.000 nan 4.420 nan 0.000 0.216 182 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 182 P CB 0.000 31.676 31.700 -0.040 0.000 0.726