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 1qqy_1_A DATA FIRST_RESID -1 DATA SEQUENCE MXKIFSKcEL ARKLKSMGMD GFHGYSLANW VcMAEYESNF NTQAFNGRNS DATA SEQUENCE NGSSDYGIFQ LNSKWWcKSN SHSSANAcNI McSKFLDDNI DDDIAcAKRV DATA SEQUENCE VKDPNGMSAW VAWVKHcKGK DLSKYLAScN L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 -1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 -1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 I N 5.096 125.645 120.570 -0.036 0.000 2.468 2 I HA 0.309 4.478 4.170 -0.002 0.000 0.284 2 I C -0.474 175.675 176.117 0.053 0.000 1.038 2 I CA -0.784 60.568 61.300 0.087 0.000 1.083 2 I CB 0.885 38.939 38.000 0.089 0.000 1.223 2 I HN 0.435 nan 8.210 nan 0.000 0.443 3 F N 3.474 123.421 119.950 -0.004 0.000 2.485 3 F HA 0.189 4.715 4.527 -0.002 0.000 0.327 3 F C 1.330 176.982 175.800 -0.247 0.000 1.203 3 F CA 0.228 58.147 58.000 -0.135 0.000 1.295 3 F CB 0.794 39.662 39.000 -0.220 0.000 1.191 3 F HN 0.443 nan 8.300 nan 0.000 0.588 4 S N 0.507 116.140 115.700 -0.112 0.000 2.690 4 S HA 0.341 4.810 4.470 -0.002 0.000 0.291 4 S C 0.873 175.137 174.600 -0.560 0.000 1.138 4 S CA -0.941 57.111 58.200 -0.246 0.000 1.013 4 S CB 1.773 64.902 63.200 -0.118 0.000 1.053 4 S HN 0.714 nan 8.310 nan 0.000 0.539 5 K N 0.009 120.039 120.400 -0.617 0.000 2.020 5 K HA -0.169 4.150 4.320 -0.002 0.000 0.212 5 K C 1.863 178.278 176.600 -0.308 0.000 1.050 5 K CA 2.214 58.155 56.287 -0.577 0.000 0.929 5 K CB -0.752 31.606 32.500 -0.236 0.000 0.714 5 K HN 0.771 nan 8.250 nan 0.000 0.443 6 c N 0.936 119.422 118.600 -0.191 0.000 2.440 6 c HA -0.039 4.530 4.570 -0.002 0.000 0.278 6 c C 2.601 176.648 174.090 -0.072 0.000 1.295 6 c CA 0.846 57.110 56.329 -0.109 0.000 1.738 6 c CB -0.798 41.665 42.510 -0.079 0.000 1.987 6 c HN 0.677 nan 8.230 nan 0.000 0.492 7 E N 0.669 120.833 120.200 -0.061 0.000 2.077 7 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 7 E C 2.173 178.828 176.600 0.091 0.000 0.989 7 E CA 0.882 57.303 56.400 0.034 0.000 0.800 7 E CB -0.234 29.503 29.700 0.063 0.000 0.746 7 E HN 0.608 nan 8.360 nan 0.000 0.452 8 L N 0.436 121.644 121.223 -0.025 0.000 2.046 8 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 8 L C 2.537 179.327 176.870 -0.132 0.000 1.077 8 L CA 1.406 56.094 54.840 -0.254 0.000 0.747 8 L CB -0.589 41.183 42.059 -0.479 0.000 0.896 8 L HN 0.263 nan 8.230 nan 0.000 0.432 9 A N 0.056 122.831 122.820 -0.075 0.000 1.908 9 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 9 A C 2.268 179.849 177.584 -0.005 0.000 1.181 9 A CA 1.623 53.655 52.037 -0.008 0.000 0.627 9 A CB -0.520 18.484 19.000 0.007 0.000 0.818 9 A HN 0.417 nan 8.150 nan 0.000 0.445 10 R N -0.753 119.744 120.500 -0.005 0.000 2.073 10 R HA -0.157 4.182 4.340 -0.002 0.000 0.234 10 R C 2.342 178.644 176.300 0.004 0.000 1.134 10 R CA 1.666 57.769 56.100 0.006 0.000 0.952 10 R CB -0.282 30.025 30.300 0.012 0.000 0.850 10 R HN 0.474 nan 8.270 nan 0.000 0.433 11 K N 1.445 121.852 120.400 0.011 0.000 2.026 11 K HA -0.098 4.221 4.320 -0.002 0.000 0.208 11 K C 1.930 178.502 176.600 -0.045 0.000 1.048 11 K CA 1.433 57.724 56.287 0.008 0.000 0.929 11 K CB -0.404 32.127 32.500 0.051 0.000 0.713 11 K HN 0.109 nan 8.250 nan 0.000 0.439 12 L N 0.462 121.640 121.223 -0.076 0.000 2.093 12 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 12 L C 2.652 179.463 176.870 -0.098 0.000 1.085 12 L CA 1.397 56.167 54.840 -0.116 0.000 0.755 12 L CB -0.485 41.505 42.059 -0.115 0.000 0.904 12 L HN 0.272 nan 8.230 nan 0.000 0.435 13 K N 0.475 120.851 120.400 -0.040 0.000 2.097 13 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 13 K C 2.306 178.894 176.600 -0.022 0.000 1.049 13 K CA 1.716 57.995 56.287 -0.014 0.000 0.933 13 K CB -0.004 32.504 32.500 0.013 0.000 0.717 13 K HN 0.340 nan 8.250 nan 0.000 0.442 14 S N -0.135 115.551 115.700 -0.024 0.000 2.474 14 S HA -0.053 4.416 4.470 -0.002 0.000 0.235 14 S C 1.503 176.082 174.600 -0.035 0.000 0.997 14 S CA 0.614 58.803 58.200 -0.019 0.000 0.949 14 S CB 0.041 63.236 63.200 -0.009 0.000 0.766 14 S HN 0.214 nan 8.310 nan 0.000 0.517 15 M N 1.065 120.624 119.600 -0.069 0.000 2.475 15 M HA 0.320 4.799 4.480 -0.002 0.000 0.261 15 M C 1.339 177.561 176.300 -0.130 0.000 1.177 15 M CA 0.432 55.671 55.300 -0.102 0.000 0.979 15 M CB -0.704 31.812 32.600 -0.140 0.000 1.482 15 M HN 0.576 nan 8.290 nan 0.000 0.484 16 G N 1.146 109.900 108.800 -0.078 0.000 2.221 16 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.265 16 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.265 16 G C 0.765 175.630 174.900 -0.058 0.000 1.041 16 G CA 0.259 45.340 45.100 -0.032 0.000 0.807 16 G HN 0.349 nan 8.290 nan 0.000 0.502 17 M N 0.001 119.496 119.600 -0.176 0.000 2.447 17 M HA 0.122 4.601 4.480 -0.002 0.000 0.264 17 M C 0.976 177.289 176.300 0.022 0.000 1.095 17 M CA 0.242 55.347 55.300 -0.324 0.000 1.125 17 M CB -0.611 31.575 32.600 -0.690 0.000 1.389 17 M HN 0.279 nan 8.290 nan 0.000 0.459 18 D N 1.199 121.659 120.400 0.100 0.000 2.349 18 D HA 0.300 4.939 4.640 -0.002 0.000 0.266 18 D C 1.195 177.635 176.300 0.234 0.000 1.293 18 D CA 1.326 55.448 54.000 0.202 0.000 0.926 18 D CB 0.072 40.951 40.800 0.132 0.000 1.090 18 D HN 0.575 nan 8.370 nan 0.000 0.502 19 G N 3.751 112.743 108.800 0.320 0.000 2.176 19 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.253 19 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.253 19 G C 0.381 175.451 174.900 0.283 0.000 0.979 19 G CA -0.133 45.111 45.100 0.241 0.000 0.641 19 G HN 0.527 nan 8.290 nan 0.000 0.530 20 F N 1.674 121.801 119.950 0.295 0.000 2.571 20 F HA 0.437 4.963 4.527 -0.002 0.000 0.384 20 F C 1.408 177.476 175.800 0.446 0.000 1.058 20 F CA 0.954 59.128 58.000 0.290 0.000 1.200 20 F CB 0.106 39.222 39.000 0.193 0.000 1.077 20 F HN 0.456 nan 8.300 nan 0.000 0.558 21 H N 3.700 122.565 119.070 -0.341 0.000 2.899 21 H HA -0.198 4.357 4.556 -0.001 0.000 0.282 21 H C 1.175 176.409 175.328 -0.157 0.000 1.198 21 H CA 0.876 56.803 56.048 -0.202 0.000 1.140 21 H CB -1.067 28.698 29.762 0.006 0.000 1.317 21 H HN 1.187 nan 8.280 nan 0.000 0.375 22 G N -1.886 106.840 108.800 -0.124 0.000 2.176 22 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.253 22 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.253 22 G C -0.147 174.587 174.900 -0.278 0.000 0.979 22 G CA 0.230 45.184 45.100 -0.245 0.000 0.641 22 G HN 0.508 nan 8.290 nan 0.000 0.530 23 Y N 2.315 122.672 120.300 0.096 0.000 2.341 23 Y HA 0.547 5.096 4.550 -0.002 0.000 0.340 23 Y C 1.206 177.183 175.900 0.128 0.000 0.997 23 Y CA -0.438 57.653 58.100 -0.016 0.000 1.149 23 Y CB 1.295 39.547 38.460 -0.347 0.000 1.171 23 Y HN 0.378 nan 8.280 nan 0.000 0.494 24 S N 2.557 118.382 115.700 0.210 0.000 2.589 24 S HA 0.017 4.486 4.470 -0.002 0.000 0.265 24 S C 1.137 175.934 174.600 0.328 0.000 1.342 24 S CA -0.727 57.612 58.200 0.232 0.000 1.005 24 S CB 0.742 64.038 63.200 0.159 0.000 0.909 24 S HN 0.756 nan 8.310 nan 0.000 0.555 25 L N 2.042 123.464 121.223 0.332 0.000 2.042 25 L HA -0.016 4.323 4.340 -0.002 0.000 0.210 25 L C 2.652 179.720 176.870 0.330 0.000 1.076 25 L CA 2.417 57.473 54.840 0.360 0.000 0.749 25 L CB -1.589 40.605 42.059 0.226 0.000 0.893 25 L HN 0.961 nan 8.230 nan 0.000 0.432 26 A N -0.682 122.303 122.820 0.276 0.000 1.940 26 A HA -0.246 4.073 4.320 -0.002 0.000 0.219 26 A C 2.166 179.862 177.584 0.186 0.000 1.176 26 A CA 1.960 54.184 52.037 0.312 0.000 0.631 26 A CB -0.782 18.379 19.000 0.269 0.000 0.814 26 A HN 0.635 nan 8.150 nan 0.000 0.446 27 N N -1.124 117.650 118.700 0.124 0.000 2.120 27 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 27 N C 1.649 177.099 175.510 -0.100 0.000 1.024 27 N CA 1.544 54.626 53.050 0.053 0.000 0.852 27 N CB -0.357 38.138 38.487 0.013 0.000 1.003 27 N HN 0.772 nan 8.380 nan 0.000 0.424 28 W N 1.111 122.394 121.300 -0.028 0.000 2.358 28 W HA -0.076 4.583 4.660 -0.001 0.000 0.303 28 W C 2.348 178.846 176.519 -0.035 0.000 1.208 28 W CA 0.228 57.467 57.345 -0.177 0.000 1.274 28 W CB -0.627 28.730 29.460 -0.170 0.000 1.138 28 W HN -0.183 nan 8.180 nan 0.000 0.515 29 V N -0.635 119.496 119.914 0.362 0.000 2.427 29 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 29 V C 2.098 178.474 176.094 0.471 0.000 1.051 29 V CA 1.643 64.206 62.300 0.438 0.000 1.048 29 V CB -1.144 30.968 31.823 0.481 0.000 0.666 29 V HN 0.421 nan 8.190 nan 0.000 0.456 30 c N -0.028 118.754 118.600 0.303 0.000 2.425 30 c HA -0.157 4.412 4.570 -0.002 0.000 0.277 30 c C 2.800 177.032 174.090 0.236 0.000 1.280 30 c CA 1.439 57.851 56.329 0.138 0.000 1.744 30 c CB -0.737 41.624 42.510 -0.249 0.000 1.989 30 c HN 0.599 nan 8.230 nan 0.000 0.491 31 M N 1.207 120.917 119.600 0.183 0.000 2.117 31 M HA -0.076 4.403 4.480 -0.002 0.000 0.262 31 M C 2.294 178.628 176.300 0.058 0.000 1.065 31 M CA 2.434 57.793 55.300 0.099 0.000 1.114 31 M CB -1.011 31.415 32.600 -0.289 0.000 1.361 31 M HN 0.455 nan 8.290 nan 0.000 0.408 32 A N -0.008 122.878 122.820 0.110 0.000 1.898 32 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 32 A C 2.019 179.496 177.584 -0.177 0.000 1.181 32 A CA 1.898 54.009 52.037 0.124 0.000 0.620 32 A CB -0.874 18.327 19.000 0.335 0.000 0.819 32 A HN 0.719 nan 8.150 nan 0.000 0.442 33 E N -1.471 118.522 120.200 -0.344 0.000 2.085 33 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 33 E C 1.617 177.815 176.600 -0.670 0.000 0.994 33 E CA 1.588 57.422 56.400 -0.945 0.000 0.801 33 E CB -0.218 29.105 29.700 -0.628 0.000 0.743 33 E HN 0.756 nan 8.360 nan 0.000 0.453 34 Y N 0.218 120.403 120.300 -0.192 0.000 2.448 34 Y HA 0.026 4.575 4.550 -0.001 0.000 0.289 34 Y C 2.284 178.147 175.900 -0.062 0.000 1.114 34 Y CA 0.550 58.565 58.100 -0.142 0.000 1.235 34 Y CB 0.357 38.770 38.460 -0.078 0.000 1.045 34 Y HN 0.017 nan 8.280 nan 0.000 0.554 35 E N -0.452 119.803 120.200 0.092 0.000 2.076 35 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 35 E C 1.786 178.411 176.600 0.043 0.000 0.979 35 E CA 1.601 58.070 56.400 0.115 0.000 0.807 35 E CB -0.112 29.681 29.700 0.155 0.000 0.761 35 E HN 0.438 nan 8.360 nan 0.000 0.454 36 S N -1.189 114.491 115.700 -0.034 0.000 2.787 36 S HA 0.086 4.555 4.470 -0.002 0.000 0.255 36 S C 0.452 174.985 174.600 -0.112 0.000 1.051 36 S CA 0.112 58.289 58.200 -0.038 0.000 1.124 36 S CB -0.117 63.086 63.200 0.006 0.000 1.104 36 S HN 0.298 nan 8.310 nan 0.000 0.623 37 N N 0.936 119.461 118.700 -0.292 0.000 2.740 37 N HA -0.224 4.515 4.740 -0.002 0.000 0.248 37 N C -0.804 174.560 175.510 -0.243 0.000 1.062 37 N CA 0.571 53.359 53.050 -0.437 0.000 0.704 37 N CB -1.270 37.079 38.487 -0.230 0.000 0.968 37 N HN 0.467 nan 8.380 nan 0.000 0.547 38 F N -3.375 116.575 119.950 -0.000 0.000 3.006 38 F HA -0.260 4.266 4.527 -0.002 0.000 0.289 38 F C 0.688 176.543 175.800 0.091 0.000 0.772 38 F CA 0.863 58.884 58.000 0.035 0.000 1.162 38 F CB -2.169 36.882 39.000 0.084 0.000 1.382 38 F HN 0.355 nan 8.300 nan 0.000 0.406 39 N N 1.098 119.905 118.700 0.179 0.000 2.420 39 N HA 0.249 4.988 4.740 -0.002 0.000 0.249 39 N C 1.212 176.795 175.510 0.122 0.000 1.033 39 N CA 0.648 53.784 53.050 0.143 0.000 0.944 39 N CB 1.145 39.686 38.487 0.090 0.000 1.113 39 N HN 0.237 nan 8.380 nan 0.000 0.502 40 T N 0.943 115.584 114.554 0.144 0.000 2.962 40 T HA -0.120 4.229 4.350 -0.002 0.000 0.270 40 T C 0.857 175.629 174.700 0.121 0.000 1.088 40 T CA 1.164 63.336 62.100 0.121 0.000 1.127 40 T CB 0.020 68.974 68.868 0.142 0.000 0.883 40 T HN 0.411 nan 8.240 nan 0.000 0.493 41 Q N 0.973 120.842 119.800 0.114 0.000 2.204 41 Q HA 0.619 4.958 4.340 -0.002 0.000 0.209 41 Q C 0.524 176.611 176.000 0.145 0.000 0.861 41 Q CA -0.079 55.798 55.803 0.123 0.000 0.971 41 Q CB 0.235 29.023 28.738 0.084 0.000 1.095 41 Q HN 0.710 nan 8.270 nan 0.000 0.486 42 A N 0.785 123.689 122.820 0.140 0.000 2.511 42 A HA 0.346 4.665 4.320 -0.002 0.000 0.242 42 A C -0.663 177.045 177.584 0.207 0.000 1.069 42 A CA 0.279 52.399 52.037 0.138 0.000 0.763 42 A CB -0.030 19.026 19.000 0.093 0.000 1.001 42 A HN 0.355 nan 8.150 nan 0.000 0.498 43 F N 2.450 122.392 119.950 -0.014 0.000 2.607 43 F HA 0.368 4.894 4.527 -0.001 0.000 0.322 43 F C -0.597 175.161 175.800 -0.070 0.000 1.176 43 F CA -0.612 57.332 58.000 -0.093 0.000 0.977 43 F CB 1.518 40.443 39.000 -0.126 0.000 1.242 43 F HN 0.662 nan 8.300 nan 0.000 0.465 44 N N 4.203 122.463 118.700 -0.734 0.000 2.501 44 N HA 0.293 5.032 4.740 -0.002 0.000 0.245 44 N C 0.866 175.884 175.510 -0.819 0.000 0.974 44 N CA 0.215 52.960 53.050 -0.509 0.000 0.941 44 N CB 1.572 39.917 38.487 -0.236 0.000 1.122 44 N HN 0.931 nan 8.380 nan 0.000 0.507 45 G N 3.123 111.587 108.800 -0.559 0.000 2.511 45 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.216 45 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.216 45 G C 0.521 175.324 174.900 -0.161 0.000 1.218 45 G CA 0.649 45.556 45.100 -0.321 0.000 0.788 45 G HN 0.516 nan 8.290 nan 0.000 0.560 46 R N 1.042 121.492 120.500 -0.084 0.000 2.287 46 R HA 0.302 4.641 4.340 -0.002 0.000 0.316 46 R C -0.364 175.917 176.300 -0.031 0.000 1.050 46 R CA -0.437 55.642 56.100 -0.034 0.000 0.983 46 R CB 0.164 30.462 30.300 -0.004 0.000 1.140 46 R HN 0.466 nan 8.270 nan 0.000 0.528 47 N N -0.005 118.682 118.700 -0.022 0.000 2.328 47 N HA 0.020 4.759 4.740 -0.002 0.000 0.277 47 N C 0.666 176.187 175.510 0.019 0.000 1.286 47 N CA -0.362 52.693 53.050 0.009 0.000 0.949 47 N CB 0.744 39.258 38.487 0.044 0.000 1.136 47 N HN 0.213 nan 8.380 nan 0.000 0.550 48 S N -0.607 115.116 115.700 0.039 0.000 2.488 48 S HA -0.099 4.370 4.470 -0.002 0.000 0.246 48 S C -0.235 174.379 174.600 0.023 0.000 0.992 48 S CA 0.992 59.213 58.200 0.035 0.000 0.963 48 S CB -0.686 62.544 63.200 0.051 0.000 0.754 48 S HN 0.501 nan 8.310 nan 0.000 0.519 49 N N -0.823 117.886 118.700 0.015 0.000 2.381 49 N HA 0.460 5.199 4.740 -0.002 0.000 0.294 49 N C 0.682 176.152 175.510 -0.066 0.000 1.216 49 N CA -0.585 52.446 53.050 -0.032 0.000 0.803 49 N CB 0.969 39.429 38.487 -0.044 0.000 1.372 49 N HN 0.024 nan 8.380 nan 0.000 0.500 50 G N -0.288 108.436 108.800 -0.126 0.000 2.843 50 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.205 50 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.205 50 G C 0.428 175.245 174.900 -0.138 0.000 1.160 50 G CA 0.138 45.166 45.100 -0.121 0.000 0.819 50 G HN 0.530 nan 8.290 nan 0.000 0.516 51 S N -0.957 114.672 115.700 -0.118 0.000 2.686 51 S HA 0.746 5.215 4.470 -0.002 0.000 0.270 51 S C 0.034 174.711 174.600 0.129 0.000 1.194 51 S CA -0.550 57.697 58.200 0.079 0.000 0.990 51 S CB 1.818 65.056 63.200 0.064 0.000 1.029 51 S HN 0.043 nan 8.310 nan 0.000 0.560 52 S N 0.209 116.036 115.700 0.211 0.000 2.599 52 S HA 0.554 5.023 4.470 -0.002 0.000 0.287 52 S C -1.732 172.894 174.600 0.044 0.000 1.105 52 S CA -0.905 57.269 58.200 -0.045 0.000 0.899 52 S CB 1.367 64.468 63.200 -0.164 0.000 1.100 52 S HN 0.738 nan 8.310 nan 0.000 0.482 53 D N 1.104 121.381 120.400 -0.206 0.000 2.192 53 D HA 0.451 5.090 4.640 -0.002 0.000 0.246 53 D C -1.318 174.964 176.300 -0.030 0.000 1.042 53 D CA -0.038 53.997 54.000 0.059 0.000 0.847 53 D CB 1.180 42.015 40.800 0.057 0.000 1.186 53 D HN 0.364 nan 8.370 nan 0.000 0.461 54 Y N 0.270 120.709 120.300 0.233 0.000 2.409 54 Y HA 0.504 5.053 4.550 -0.002 0.000 0.343 54 Y C 1.125 177.181 175.900 0.259 0.000 0.973 54 Y CA -0.389 57.909 58.100 0.330 0.000 1.064 54 Y CB 2.043 40.786 38.460 0.472 0.000 1.207 54 Y HN 0.667 nan 8.280 nan 0.000 0.452 55 G N 1.965 110.986 108.800 0.367 0.000 2.741 55 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.222 55 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.222 55 G C 0.692 175.633 174.900 0.067 0.000 1.364 55 G CA -0.096 45.130 45.100 0.209 0.000 0.866 55 G HN 0.892 nan 8.290 nan 0.000 0.555 56 I N -0.953 119.561 120.570 -0.093 0.000 2.423 56 I HA -0.022 4.147 4.170 -0.002 0.000 0.254 56 I C 1.713 177.695 176.117 -0.225 0.000 1.151 56 I CA 1.695 62.855 61.300 -0.234 0.000 1.421 56 I CB -0.155 37.568 38.000 -0.461 0.000 1.079 56 I HN 0.371 nan 8.210 nan 0.000 0.431 57 F N 0.663 120.599 119.950 -0.024 0.000 2.653 57 F HA 0.259 4.785 4.527 -0.002 0.000 0.304 57 F C 0.713 176.622 175.800 0.182 0.000 1.092 57 F CA -0.766 57.210 58.000 -0.040 0.000 1.279 57 F CB -0.429 38.510 39.000 -0.102 0.000 1.044 57 F HN -0.011 nan 8.300 nan 0.000 0.564 58 Q N 1.362 121.339 119.800 0.295 0.000 2.431 58 Q HA -0.206 4.133 4.340 -0.002 0.000 0.344 58 Q C -0.414 175.806 176.000 0.366 0.000 1.384 58 Q CA 0.531 56.514 55.803 0.300 0.000 0.984 58 Q CB -1.720 27.178 28.738 0.266 0.000 1.204 58 Q HN 0.457 nan 8.270 nan 0.000 0.392 59 L N 1.325 122.748 121.223 0.334 0.000 2.367 59 L HA 0.194 4.533 4.340 -0.002 0.000 0.275 59 L C 1.239 178.415 176.870 0.510 0.000 1.129 59 L CA -0.180 54.859 54.840 0.330 0.000 0.839 59 L CB 0.448 42.569 42.059 0.102 0.000 1.133 59 L HN 0.234 nan 8.230 nan 0.000 0.453 60 N N 1.481 120.533 118.700 0.587 0.000 2.514 60 N HA -0.004 4.735 4.740 -0.002 0.000 0.277 60 N C 0.802 176.588 175.510 0.460 0.000 1.126 60 N CA -0.038 53.321 53.050 0.515 0.000 0.978 60 N CB 1.679 40.442 38.487 0.459 0.000 1.106 60 N HN 0.667 nan 8.380 nan 0.000 0.461 61 S N 2.536 118.478 115.700 0.404 0.000 2.603 61 S HA -0.077 4.392 4.470 -0.002 0.000 0.229 61 S C 1.367 176.086 174.600 0.197 0.000 0.972 61 S CA 0.534 58.908 58.200 0.289 0.000 0.935 61 S CB -0.046 63.359 63.200 0.341 0.000 0.769 61 S HN 0.783 nan 8.310 nan 0.000 0.536 62 K N -0.571 119.863 120.400 0.057 0.000 2.323 62 K HA 0.157 4.476 4.320 -0.002 0.000 0.197 62 K C 0.869 177.021 176.600 -0.747 0.000 1.043 62 K CA 0.361 56.445 56.287 -0.338 0.000 0.997 62 K CB 0.078 32.234 32.500 -0.574 0.000 0.807 62 K HN 0.553 nan 8.250 nan 0.000 0.497 63 W N -1.655 119.500 121.300 -0.242 0.000 3.283 63 W HA 0.231 4.890 4.660 -0.001 0.000 0.235 63 W C 1.097 177.187 176.519 -0.715 0.000 1.123 63 W CA -0.664 56.297 57.345 -0.640 0.000 1.534 63 W CB 0.035 28.816 29.460 -1.132 0.000 0.839 63 W HN -0.011 nan 8.180 nan 0.000 0.734 64 W N 0.130 121.600 121.300 0.284 0.000 2.683 64 W HA 0.237 4.896 4.660 -0.002 0.000 0.267 64 W C 0.795 177.436 176.519 0.203 0.000 1.243 64 W CA 0.182 57.662 57.345 0.226 0.000 1.380 64 W CB -0.208 29.384 29.460 0.220 0.000 1.063 64 W HN -0.310 nan 8.180 nan 0.000 0.599 65 c N -0.940 117.856 118.600 0.326 0.000 3.236 65 c HA 0.663 5.232 4.570 -0.002 0.000 0.312 65 c C -0.398 173.695 174.090 0.005 0.000 1.374 65 c CA -1.834 54.589 56.329 0.157 0.000 1.455 65 c CB 1.260 43.860 42.510 0.151 0.000 1.834 65 c HN -0.038 nan 8.230 nan 0.000 0.460 66 K N 1.419 121.773 120.400 -0.076 0.000 2.143 66 K HA 0.705 5.024 4.320 -0.002 0.000 0.272 66 K C -0.014 176.483 176.600 -0.172 0.000 1.001 66 K CA 0.278 56.496 56.287 -0.115 0.000 0.915 66 K CB 1.653 34.095 32.500 -0.097 0.000 1.047 66 K HN 1.019 nan 8.250 nan 0.000 0.458 67 S N 0.291 115.878 115.700 -0.188 0.000 2.579 67 S HA 0.237 4.706 4.470 -0.002 0.000 0.272 67 S C 0.092 174.596 174.600 -0.161 0.000 1.141 67 S CA -0.995 57.103 58.200 -0.171 0.000 0.843 67 S CB 1.354 64.465 63.200 -0.148 0.000 1.122 67 S HN 0.680 nan 8.310 nan 0.000 0.468 68 N N 0.649 119.292 118.700 -0.095 0.000 2.512 68 N HA -0.030 4.709 4.740 -0.002 0.000 0.183 68 N C 1.054 176.526 175.510 -0.064 0.000 1.073 68 N CA 0.582 53.592 53.050 -0.068 0.000 0.911 68 N CB -0.062 38.404 38.487 -0.034 0.000 0.964 68 N HN 0.571 nan 8.380 nan 0.000 0.447 69 S N -0.109 115.534 115.700 -0.094 0.000 2.423 69 S HA -0.073 4.396 4.470 -0.002 0.000 0.231 69 S C 0.071 174.685 174.600 0.023 0.000 1.014 69 S CA 1.070 59.255 58.200 -0.025 0.000 0.965 69 S CB -0.078 63.156 63.200 0.058 0.000 0.785 69 S HN 0.633 nan 8.310 nan 0.000 0.495 70 H N -2.729 116.346 119.070 0.009 0.000 2.894 70 H HA 0.511 5.066 4.556 -0.002 0.000 0.282 70 H C -1.036 174.264 175.328 -0.047 0.000 1.448 70 H CA -0.936 55.100 56.048 -0.021 0.000 1.158 70 H CB -0.040 29.706 29.762 -0.026 0.000 1.818 70 H HN -0.155 nan 8.280 nan 0.000 0.493 71 S N 0.186 115.963 115.700 0.128 0.000 2.584 71 S HA 0.497 4.966 4.470 -0.002 0.000 0.270 71 S C -0.081 174.539 174.600 0.033 0.000 1.346 71 S CA 0.164 58.379 58.200 0.025 0.000 1.018 71 S CB 0.792 63.980 63.200 -0.019 0.000 0.899 71 S HN 0.742 nan 8.310 nan 0.000 0.542 72 S N -0.270 115.388 115.700 -0.070 0.000 2.550 72 S HA 0.601 5.070 4.470 -0.002 0.000 0.270 72 S C 0.469 174.979 174.600 -0.151 0.000 1.145 72 S CA -0.162 57.958 58.200 -0.135 0.000 0.852 72 S CB 1.092 64.239 63.200 -0.089 0.000 1.119 72 S HN 0.751 nan 8.310 nan 0.000 0.465 73 A N 2.764 125.455 122.820 -0.214 0.000 2.066 73 A HA 0.145 4.464 4.320 -0.002 0.000 0.218 73 A C 1.038 178.597 177.584 -0.042 0.000 1.157 73 A CA 1.430 53.399 52.037 -0.113 0.000 0.670 73 A CB -1.106 17.864 19.000 -0.051 0.000 0.804 73 A HN 1.469 nan 8.150 nan 0.000 0.453 74 N N -1.772 116.908 118.700 -0.032 0.000 2.707 74 N HA -0.243 4.496 4.740 -0.002 0.000 0.253 74 N C 0.660 176.225 175.510 0.093 0.000 0.998 74 N CA 1.068 54.141 53.050 0.038 0.000 0.751 74 N CB -1.334 37.158 38.487 0.007 0.000 0.920 74 N HN 0.566 nan 8.380 nan 0.000 0.539 75 A N -1.006 121.890 122.820 0.126 0.000 2.125 75 A HA -0.083 4.236 4.320 -0.002 0.000 0.219 75 A C 2.197 179.945 177.584 0.274 0.000 1.156 75 A CA 1.372 53.526 52.037 0.195 0.000 0.671 75 A CB -0.301 18.826 19.000 0.213 0.000 0.794 75 A HN 0.660 nan 8.150 nan 0.000 0.459 76 c N -0.225 118.568 118.600 0.323 0.000 2.791 76 c HA 0.225 4.794 4.570 -0.002 0.000 0.270 76 c C 0.473 174.669 174.090 0.176 0.000 1.257 76 c CA -0.517 55.983 56.329 0.284 0.000 1.699 76 c CB -1.451 41.295 42.510 0.393 0.000 1.904 76 c HN 0.682 nan 8.230 nan 0.000 0.603 77 N N 1.352 120.129 118.700 0.128 0.000 2.642 77 N HA -0.181 4.558 4.740 -0.002 0.000 0.269 77 N C -0.683 174.842 175.510 0.024 0.000 1.073 77 N CA 1.161 54.248 53.050 0.062 0.000 0.748 77 N CB -0.859 37.662 38.487 0.057 0.000 0.894 77 N HN 0.707 nan 8.380 nan 0.000 0.548 78 I N -0.778 119.783 120.570 -0.013 0.000 2.897 78 I HA 0.209 4.378 4.170 -0.002 0.000 0.299 78 I C -0.857 175.146 176.117 -0.191 0.000 1.527 78 I CA -0.762 60.473 61.300 -0.108 0.000 0.979 78 I CB 1.565 39.479 38.000 -0.144 0.000 1.360 78 I HN -0.126 nan 8.210 nan 0.000 0.495 79 M N 4.116 123.571 119.600 -0.240 0.000 2.217 79 M HA 0.139 4.618 4.480 -0.002 0.000 0.354 79 M C 0.988 177.014 176.300 -0.458 0.000 1.225 79 M CA 0.170 55.309 55.300 -0.269 0.000 1.137 79 M CB 0.576 33.054 32.600 -0.202 0.000 1.576 79 M HN 0.820 nan 8.290 nan 0.000 0.461 80 c N 1.040 119.352 118.600 -0.480 0.000 2.411 80 c HA -0.158 4.411 4.570 -0.002 0.000 0.279 80 c C 2.642 176.371 174.090 -0.603 0.000 1.288 80 c CA 1.465 57.357 56.329 -0.728 0.000 1.764 80 c CB -1.262 40.469 42.510 -1.298 0.000 1.974 80 c HN 0.991 nan 8.230 nan 0.000 0.498 81 S N 0.639 116.128 115.700 -0.351 0.000 2.442 81 S HA -0.149 4.320 4.470 -0.002 0.000 0.236 81 S C 1.608 176.158 174.600 -0.084 0.000 1.007 81 S CA 1.105 59.253 58.200 -0.087 0.000 0.965 81 S CB -0.381 62.794 63.200 -0.043 0.000 0.773 81 S HN 0.577 nan 8.310 nan 0.000 0.504 82 K N 0.441 120.688 120.400 -0.254 0.000 2.362 82 K HA 0.091 4.410 4.320 -0.002 0.000 0.200 82 K C 0.410 176.975 176.600 -0.059 0.000 1.046 82 K CA 0.571 56.733 56.287 -0.208 0.000 0.952 82 K CB -0.367 31.933 32.500 -0.332 0.000 0.753 82 K HN 0.520 nan 8.250 nan 0.000 0.466 83 F N 0.060 120.049 119.950 0.065 0.000 2.692 83 F HA 0.142 4.668 4.527 -0.001 0.000 0.303 83 F C 1.412 177.303 175.800 0.152 0.000 1.114 83 F CA 0.086 58.154 58.000 0.112 0.000 1.361 83 F CB -0.241 38.858 39.000 0.164 0.000 1.063 83 F HN -0.149 nan 8.300 nan 0.000 0.550 84 L N -0.946 120.449 121.223 0.286 0.000 2.769 84 L HA 0.204 4.543 4.340 -0.002 0.000 0.240 84 L C 0.045 176.999 176.870 0.139 0.000 1.163 84 L CA -0.047 54.930 54.840 0.228 0.000 0.962 84 L CB -0.063 42.128 42.059 0.220 0.000 1.258 84 L HN -0.153 nan 8.230 nan 0.000 0.513 85 D N -0.266 120.209 120.400 0.125 0.000 2.388 85 D HA 0.076 4.715 4.640 -0.002 0.000 0.254 85 D C 0.464 176.814 176.300 0.083 0.000 1.111 85 D CA -0.358 53.691 54.000 0.082 0.000 0.993 85 D CB 1.379 42.217 40.800 0.063 0.000 1.118 85 D HN -0.127 nan 8.370 nan 0.000 0.502 86 D N -0.402 120.029 120.400 0.052 0.000 2.178 86 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 86 D C 0.644 176.983 176.300 0.065 0.000 0.974 86 D CA 0.848 54.871 54.000 0.038 0.000 0.841 86 D CB -0.193 40.602 40.800 -0.009 0.000 0.953 86 D HN 0.331 nan 8.370 nan 0.000 0.478 87 N N 0.424 119.163 118.700 0.065 0.000 2.488 87 N HA 0.116 4.855 4.740 -0.002 0.000 0.274 87 N C 0.627 176.197 175.510 0.100 0.000 1.111 87 N CA -0.189 52.908 53.050 0.078 0.000 0.974 87 N CB 0.621 39.140 38.487 0.054 0.000 1.089 87 N HN 0.021 nan 8.380 nan 0.000 0.465 88 I N -0.864 119.767 120.570 0.102 0.000 3.927 88 I HA 0.392 4.561 4.170 -0.002 0.000 0.332 88 I C -0.018 176.127 176.117 0.046 0.000 1.485 88 I CA -0.375 60.954 61.300 0.049 0.000 1.131 88 I CB 0.340 38.299 38.000 -0.069 0.000 1.092 88 I HN 0.309 nan 8.210 nan 0.000 0.410 89 D N 2.352 122.789 120.400 0.061 0.000 2.144 89 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 89 D C 1.550 177.894 176.300 0.074 0.000 0.984 89 D CA 1.439 55.466 54.000 0.044 0.000 0.834 89 D CB 0.020 40.841 40.800 0.035 0.000 0.955 89 D HN 0.435 nan 8.370 nan 0.000 0.465 90 D N 0.595 121.076 120.400 0.134 0.000 2.117 90 D HA -0.105 4.534 4.640 -0.002 0.000 0.198 90 D C 1.440 177.934 176.300 0.324 0.000 0.982 90 D CA 0.811 54.945 54.000 0.224 0.000 0.828 90 D CB -0.308 40.641 40.800 0.248 0.000 0.967 90 D HN 0.238 nan 8.370 nan 0.000 0.464 91 D N 0.726 121.283 120.400 0.260 0.000 2.123 91 D HA -0.110 4.529 4.640 -0.002 0.000 0.196 91 D C 2.177 178.566 176.300 0.148 0.000 0.992 91 D CA 0.552 54.566 54.000 0.025 0.000 0.833 91 D CB -0.232 40.494 40.800 -0.123 0.000 0.954 91 D HN 0.237 nan 8.370 nan 0.000 0.455 92 I N 0.882 121.539 120.570 0.144 0.000 2.179 92 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 92 I C 2.423 178.459 176.117 -0.135 0.000 1.088 92 I CA 1.078 62.388 61.300 0.018 0.000 1.357 92 I CB -0.286 37.677 38.000 -0.061 0.000 1.051 92 I HN -0.004 nan 8.210 nan 0.000 0.409 93 A N -0.417 122.373 122.820 -0.051 0.000 1.940 93 A HA -0.296 4.023 4.320 -0.002 0.000 0.219 93 A C 2.514 180.081 177.584 -0.028 0.000 1.176 93 A CA 1.990 53.994 52.037 -0.054 0.000 0.631 93 A CB -1.318 17.695 19.000 0.022 0.000 0.814 93 A HN 0.625 nan 8.150 nan 0.000 0.446 94 c N -0.895 117.730 118.600 0.042 0.000 2.457 94 c HA 0.194 4.763 4.570 -0.002 0.000 0.278 94 c C 3.160 177.188 174.090 -0.102 0.000 1.309 94 c CA 0.966 57.322 56.329 0.044 0.000 1.735 94 c CB -1.303 41.289 42.510 0.136 0.000 1.992 94 c HN 0.675 nan 8.230 nan 0.000 0.493 95 A N 0.340 123.081 122.820 -0.132 0.000 1.933 95 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 95 A C 2.198 179.704 177.584 -0.130 0.000 1.175 95 A CA 1.782 53.740 52.037 -0.132 0.000 0.628 95 A CB -0.560 18.150 19.000 -0.484 0.000 0.814 95 A HN 0.761 nan 8.150 nan 0.000 0.444 96 K N -0.920 119.310 120.400 -0.284 0.000 2.097 96 K HA -0.169 4.150 4.320 -0.002 0.000 0.206 96 K C 2.305 178.923 176.600 0.030 0.000 1.049 96 K CA 1.518 57.645 56.287 -0.268 0.000 0.933 96 K CB -0.117 32.055 32.500 -0.547 0.000 0.717 96 K HN 0.373 nan 8.250 nan 0.000 0.442 97 R N 1.281 121.766 120.500 -0.025 0.000 2.073 97 R HA -0.067 4.272 4.340 -0.002 0.000 0.229 97 R C 1.859 178.116 176.300 -0.072 0.000 1.120 97 R CA 1.228 57.340 56.100 0.021 0.000 0.967 97 R CB -0.712 29.636 30.300 0.080 0.000 0.862 97 R HN -0.065 nan 8.270 nan 0.000 0.436 98 V N 0.945 120.659 119.914 -0.333 0.000 2.287 98 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 98 V C 2.271 178.165 176.094 -0.333 0.000 1.053 98 V CA 1.939 63.804 62.300 -0.726 0.000 1.027 98 V CB -0.648 30.435 31.823 -1.233 0.000 0.646 98 V HN 0.461 nan 8.190 nan 0.000 0.447 99 V N -2.081 117.761 119.914 -0.120 0.000 3.305 99 V HA -0.076 4.043 4.120 -0.002 0.000 0.269 99 V C 1.975 177.926 176.094 -0.238 0.000 1.157 99 V CA 1.402 63.662 62.300 -0.066 0.000 1.157 99 V CB -1.036 30.894 31.823 0.179 0.000 0.772 99 V HN 0.508 nan 8.190 nan 0.000 0.498 100 K N 0.321 120.577 120.400 -0.240 0.000 2.366 100 K HA 0.056 4.375 4.320 -0.002 0.000 0.198 100 K C 0.394 176.968 176.600 -0.043 0.000 1.044 100 K CA 0.426 56.539 56.287 -0.290 0.000 0.973 100 K CB -0.090 32.347 32.500 -0.105 0.000 0.767 100 K HN 0.507 nan 8.250 nan 0.000 0.475 101 D N 0.441 120.841 120.400 0.000 0.000 2.371 101 D HA 0.028 4.667 4.640 -0.002 0.000 0.242 101 D C -1.547 174.782 176.300 0.049 0.000 1.218 101 D CA -1.745 52.282 54.000 0.045 0.000 0.945 101 D CB 0.516 41.363 40.800 0.079 0.000 1.137 101 D HN -0.231 nan 8.370 nan 0.000 0.464 102 P HA -0.136 nan 4.420 nan 0.000 0.216 102 P C 0.570 177.895 177.300 0.042 0.000 1.157 102 P CA 1.264 64.388 63.100 0.040 0.000 0.880 102 P CB 0.192 31.898 31.700 0.010 0.000 0.791 103 N N -1.337 117.367 118.700 0.006 0.000 2.453 103 N HA 0.004 4.743 4.740 -0.002 0.000 0.183 103 N C 1.251 176.769 175.510 0.014 0.000 1.041 103 N CA 1.271 54.322 53.050 0.001 0.000 0.900 103 N CB -0.643 37.815 38.487 -0.049 0.000 0.961 103 N HN 0.140 nan 8.380 nan 0.000 0.443 104 G N 0.792 109.608 108.800 0.027 0.000 2.574 104 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.286 104 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.286 104 G C 0.777 175.539 174.900 -0.230 0.000 1.212 104 G CA 0.412 45.544 45.100 0.054 0.000 0.979 104 G HN 0.228 nan 8.290 nan 0.000 0.557 105 M N 0.774 120.009 119.600 -0.608 0.000 2.686 105 M HA 0.037 4.516 4.480 -0.002 0.000 0.246 105 M C 2.386 178.414 176.300 -0.452 0.000 1.096 105 M CA 1.234 55.990 55.300 -0.906 0.000 1.076 105 M CB -0.099 31.129 32.600 -2.288 0.000 1.504 105 M HN 0.356 nan 8.290 nan 0.000 0.524 106 S N 0.689 116.305 115.700 -0.139 0.000 2.603 106 S HA 0.037 4.506 4.470 -0.002 0.000 0.229 106 S C 1.855 176.465 174.600 0.017 0.000 0.972 106 S CA 0.677 58.968 58.200 0.152 0.000 0.935 106 S CB -0.150 63.150 63.200 0.167 0.000 0.769 106 S HN 0.561 nan 8.310 nan 0.000 0.536 107 A N 0.369 123.080 122.820 -0.183 0.000 2.121 107 A HA -0.025 4.294 4.320 -0.002 0.000 0.218 107 A C 0.511 177.878 177.584 -0.362 0.000 1.154 107 A CA 0.387 52.215 52.037 -0.349 0.000 0.679 107 A CB -0.081 18.516 19.000 -0.672 0.000 0.795 107 A HN 0.595 nan 8.150 nan 0.000 0.458 108 W N 0.364 121.643 121.300 -0.034 0.000 2.288 108 W HA 0.391 5.050 4.660 -0.002 0.000 0.325 108 W C 0.546 177.144 176.519 0.133 0.000 1.019 108 W CA -0.933 56.435 57.345 0.037 0.000 1.403 108 W CB 0.964 30.411 29.460 -0.021 0.000 1.226 108 W HN -0.020 nan 8.180 nan 0.000 0.391 109 V N 3.482 123.554 119.914 0.262 0.000 2.392 109 V HA -0.332 3.787 4.120 -0.002 0.000 0.249 109 V C 2.303 178.509 176.094 0.187 0.000 1.059 109 V CA 2.617 65.028 62.300 0.186 0.000 1.051 109 V CB -0.992 30.903 31.823 0.121 0.000 0.658 109 V HN 0.651 nan 8.190 nan 0.000 0.455 110 A N -1.050 121.927 122.820 0.263 0.000 1.969 110 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 110 A C 1.931 179.655 177.584 0.234 0.000 1.169 110 A CA 1.713 53.923 52.037 0.288 0.000 0.635 110 A CB -0.780 18.422 19.000 0.336 0.000 0.810 110 A HN 0.772 nan 8.150 nan 0.000 0.445 111 W N 0.454 121.802 121.300 0.079 0.000 2.409 111 W HA -0.121 4.539 4.660 -0.001 0.000 0.299 111 W C 1.840 178.312 176.519 -0.078 0.000 1.203 111 W CA 1.897 59.228 57.345 -0.023 0.000 1.298 111 W CB -0.297 29.135 29.460 -0.046 0.000 1.127 111 W HN 0.074 nan 8.180 nan 0.000 0.528 112 V N 1.868 121.811 119.914 0.047 0.000 2.287 112 V HA -0.335 3.784 4.120 -0.002 0.000 0.248 112 V C 2.487 178.359 176.094 -0.370 0.000 1.053 112 V CA 2.248 64.420 62.300 -0.213 0.000 1.027 112 V CB -0.857 30.982 31.823 0.026 0.000 0.646 112 V HN 0.086 nan 8.190 nan 0.000 0.447 113 K N -0.635 119.567 120.400 -0.330 0.000 2.167 113 K HA -0.043 4.276 4.320 -0.002 0.000 0.203 113 K C 1.693 177.810 176.600 -0.805 0.000 1.052 113 K CA 1.390 57.350 56.287 -0.545 0.000 0.956 113 K CB -0.250 31.881 32.500 -0.616 0.000 0.735 113 K HN 0.662 nan 8.250 nan 0.000 0.451 114 H N -2.475 116.311 119.070 -0.473 0.000 3.170 114 H HA 0.193 4.748 4.556 -0.002 0.000 0.264 114 H C 1.290 176.188 175.328 -0.716 0.000 1.113 114 H CA -0.136 55.481 56.048 -0.718 0.000 1.194 114 H CB 0.501 29.433 29.762 -1.383 0.000 1.553 114 H HN 0.037 nan 8.280 nan 0.000 0.538 115 c N -0.632 117.602 118.600 -0.610 0.000 2.553 115 c HA 0.113 4.682 4.570 -0.002 0.000 0.447 115 c C 2.400 176.033 174.090 -0.762 0.000 1.351 115 c CA -0.145 55.805 56.329 -0.631 0.000 2.354 115 c CB 0.221 42.377 42.510 -0.590 0.000 2.905 115 c HN 0.453 nan 8.230 nan 0.000 0.554 116 K N 1.390 121.063 120.400 -1.212 0.000 2.103 116 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 116 K C 1.669 177.973 176.600 -0.493 0.000 1.048 116 K CA 1.901 57.562 56.287 -1.043 0.000 0.930 116 K CB -0.404 31.346 32.500 -1.249 0.000 0.716 116 K HN 0.542 nan 8.250 nan 0.000 0.444 117 G N 0.680 109.227 108.800 -0.422 0.000 3.042 117 G HA2 0.027 3.986 3.960 -0.002 0.000 0.212 117 G HA3 0.027 3.986 3.960 -0.002 0.000 0.212 117 G C -0.111 174.668 174.900 -0.203 0.000 1.166 117 G CA -0.244 44.697 45.100 -0.264 0.000 0.767 117 G HN 0.124 nan 8.290 nan 0.000 0.546 118 K N 0.709 120.975 120.400 -0.224 0.000 2.098 118 K HA 0.210 4.529 4.320 -0.002 0.000 0.258 118 K C -1.104 175.435 176.600 -0.102 0.000 0.973 118 K CA -0.705 55.492 56.287 -0.150 0.000 0.898 118 K CB 1.364 33.765 32.500 -0.164 0.000 1.057 118 K HN -0.064 nan 8.250 nan 0.000 0.447 119 D N 3.163 123.532 120.400 -0.052 0.000 2.365 119 D HA 0.067 4.706 4.640 -0.002 0.000 0.237 119 D C 0.120 176.424 176.300 0.007 0.000 1.190 119 D CA -0.029 53.960 54.000 -0.018 0.000 0.867 119 D CB 0.490 41.290 40.800 -0.001 0.000 1.050 119 D HN 0.384 nan 8.370 nan 0.000 0.491 120 L N 3.130 124.359 121.223 0.010 0.000 2.685 120 L HA 0.019 4.358 4.340 -0.002 0.000 0.233 120 L C 2.150 179.091 176.870 0.120 0.000 1.173 120 L CA -0.138 54.735 54.840 0.055 0.000 0.961 120 L CB -0.134 41.920 42.059 -0.009 0.000 1.217 120 L HN 0.332 nan 8.230 nan 0.000 0.478 121 S N -0.133 115.618 115.700 0.086 0.000 2.400 121 S HA -0.130 4.339 4.470 -0.002 0.000 0.232 121 S C 1.538 176.200 174.600 0.103 0.000 1.025 121 S CA 0.889 59.140 58.200 0.085 0.000 0.993 121 S CB -0.066 63.168 63.200 0.056 0.000 0.808 121 S HN 0.326 nan 8.310 nan 0.000 0.478 122 K N -0.266 120.205 120.400 0.119 0.000 2.438 122 K HA 0.282 4.601 4.320 -0.002 0.000 0.205 122 K C 0.784 177.472 176.600 0.147 0.000 1.033 122 K CA -0.202 56.150 56.287 0.108 0.000 1.089 122 K CB -0.492 32.054 32.500 0.077 0.000 0.857 122 K HN 0.469 nan 8.250 nan 0.000 0.522 123 Y N 1.569 121.906 120.300 0.062 0.000 2.151 123 Y HA -0.130 4.419 4.550 -0.002 0.000 0.284 123 Y C 1.207 177.154 175.900 0.078 0.000 1.166 123 Y CA 1.654 59.802 58.100 0.079 0.000 1.163 123 Y CB 0.071 38.590 38.460 0.098 0.000 0.974 123 Y HN -0.034 nan 8.280 nan 0.000 0.511 124 L N -0.411 120.851 121.223 0.066 0.000 2.818 124 L HA 0.302 4.641 4.340 -0.002 0.000 0.243 124 L C 2.093 178.961 176.870 -0.004 0.000 1.185 124 L CA 0.324 55.147 54.840 -0.028 0.000 0.988 124 L CB -0.333 41.763 42.059 0.061 0.000 1.292 124 L HN 0.183 nan 8.230 nan 0.000 0.519 125 A N 0.490 123.317 122.820 0.012 0.000 2.019 125 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 125 A C 2.358 179.941 177.584 -0.003 0.000 1.164 125 A CA 1.957 54.003 52.037 0.016 0.000 0.644 125 A CB -0.299 18.717 19.000 0.027 0.000 0.805 125 A HN 0.504 nan 8.150 nan 0.000 0.449 126 S N -1.886 113.799 115.700 -0.025 0.000 2.603 126 S HA 0.126 4.595 4.470 -0.002 0.000 0.220 126 S C 0.570 175.151 174.600 -0.032 0.000 0.967 126 S CA 0.037 58.220 58.200 -0.028 0.000 0.920 126 S CB -1.122 62.055 63.200 -0.038 0.000 0.773 126 S HN 0.467 nan 8.310 nan 0.000 0.529 127 c N 1.836 120.416 118.600 -0.032 0.000 2.335 127 c HA 0.488 5.057 4.570 -0.002 0.000 0.363 127 c C 0.539 174.623 174.090 -0.011 0.000 1.198 127 c CA -1.010 55.302 56.329 -0.028 0.000 2.279 127 c CB 0.182 42.673 42.510 -0.032 0.000 2.334 127 c HN 0.541 nan 8.230 nan 0.000 0.559 128 N N 1.243 119.937 118.700 -0.010 0.000 2.609 128 N HA 0.529 5.268 4.740 -0.002 0.000 0.234 128 N C -0.865 174.647 175.510 0.003 0.000 1.001 128 N CA -0.236 52.813 53.050 -0.002 0.000 0.926 128 N CB 0.493 38.978 38.487 -0.005 0.000 1.130 128 N HN 0.464 nan 8.380 nan 0.000 0.510 129 L N 0.000 121.229 121.223 0.010 0.000 2.949 129 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502