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 2b9o_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.519 176.600 -0.135 0.000 0.988 11 K CA 0.000 56.288 56.287 0.001 0.000 0.838 11 K CB 0.000 32.507 32.500 0.011 0.000 1.064 12 R N 0.780 121.172 120.500 -0.180 0.000 2.437 12 R HA 0.143 4.483 4.340 0.000 0.000 0.184 12 R C -0.753 175.505 176.300 -0.069 0.000 0.850 12 R CA 0.322 56.285 56.100 -0.228 0.000 1.073 12 R CB 0.784 30.776 30.300 -0.515 0.000 1.336 12 R HN 0.014 nan 8.270 nan 0.000 0.640 13 Q N 0.500 120.311 119.800 0.018 0.000 2.422 13 Q HA -0.113 4.227 4.340 0.000 0.000 0.313 13 Q C 0.102 176.122 176.000 0.033 0.000 1.308 13 Q CA 0.693 56.523 55.803 0.045 0.000 0.841 13 Q CB -1.493 27.261 28.738 0.026 0.000 0.948 13 Q HN 0.315 nan 8.270 nan 0.000 0.307 14 V N -0.619 119.328 119.914 0.055 0.000 2.996 14 V HA 0.338 4.458 4.120 0.000 0.000 0.235 14 V C 1.501 177.616 176.094 0.036 0.000 1.205 14 V CA 1.490 63.816 62.300 0.043 0.000 1.225 14 V CB 0.042 31.899 31.823 0.056 0.000 0.995 14 V HN 1.161 nan 8.190 nan 0.000 0.484 15 A N -0.033 122.813 122.820 0.042 0.000 3.995 15 A HA -0.235 4.085 4.320 0.000 0.000 0.247 15 A C 0.899 178.498 177.584 0.025 0.000 0.802 15 A CA 1.423 53.478 52.037 0.030 0.000 1.413 15 A CB -1.689 17.324 19.000 0.022 0.000 1.038 15 A HN 1.135 nan 8.150 nan 0.000 0.728 16 S N -2.085 113.631 115.700 0.027 0.000 2.588 16 S HA 0.815 5.285 4.470 0.000 0.000 0.275 16 S C 0.014 174.631 174.600 0.028 0.000 1.130 16 S CA 0.967 59.181 58.200 0.022 0.000 0.855 16 S CB 1.384 64.593 63.200 0.015 0.000 1.116 16 S HN 2.483 nan 8.310 nan 0.000 0.472 17 G N 2.250 111.064 108.800 0.022 0.000 2.452 17 G HA2 0.469 4.429 3.960 0.000 0.000 0.224 17 G HA3 0.469 4.429 3.960 0.000 0.000 0.224 17 G C -2.123 172.781 174.900 0.007 0.000 1.208 17 G CA -0.742 44.374 45.100 0.027 0.000 0.946 17 G HN 0.803 nan 8.290 nan 0.000 0.481 18 R N -0.837 119.670 120.500 0.011 0.000 2.808 18 R HA 0.829 5.169 4.340 0.000 0.000 0.272 18 R C -0.661 175.624 176.300 -0.025 0.000 0.995 18 R CA 0.026 56.098 56.100 -0.048 0.000 0.917 18 R CB 2.197 32.424 30.300 -0.122 0.000 1.217 18 R HN 1.161 nan 8.270 nan 0.000 0.471 19 A N 1.559 124.327 122.820 -0.087 0.000 2.332 19 A HA 0.548 4.868 4.320 0.000 0.000 0.300 19 A C -1.496 176.036 177.584 -0.086 0.000 1.153 19 A CA -0.532 51.493 52.037 -0.020 0.000 0.764 19 A CB 0.388 19.389 19.000 0.002 0.000 1.174 19 A HN 0.651 nan 8.150 nan 0.000 0.467 20 Y N 1.934 122.253 120.300 0.032 0.000 2.336 20 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 20 Y C 0.236 176.159 175.900 0.037 0.000 1.046 20 Y CA 0.263 58.378 58.100 0.025 0.000 1.198 20 Y CB 1.232 39.700 38.460 0.012 0.000 1.182 20 Y HN 0.513 nan 8.280 nan 0.000 0.502 21 I N 4.546 125.220 120.570 0.173 0.000 2.355 21 I HA 0.243 4.413 4.170 0.000 0.000 0.288 21 I C -0.490 175.732 176.117 0.174 0.000 0.999 21 I CA -0.372 61.004 61.300 0.127 0.000 1.163 21 I CB 0.855 38.888 38.000 0.055 0.000 1.316 21 I HN 0.600 nan 8.210 nan 0.000 0.454 22 H N 6.011 125.098 119.070 0.029 0.000 2.600 22 H HA 0.844 5.400 4.556 0.000 0.000 0.357 22 H C -1.693 173.612 175.328 -0.037 0.000 1.106 22 H CA -0.775 55.268 56.048 -0.009 0.000 1.193 22 H CB 2.137 31.884 29.762 -0.026 0.000 1.594 22 H HN 0.715 nan 8.280 nan 0.000 0.526 23 A N 3.270 125.756 122.820 -0.556 0.000 2.517 23 A HA 0.430 4.750 4.320 0.000 0.000 0.297 23 A C -0.858 176.431 177.584 -0.493 0.000 1.050 23 A CA -0.358 51.406 52.037 -0.455 0.000 0.694 23 A CB 1.580 20.424 19.000 -0.260 0.000 1.277 23 A HN 0.717 nan 8.150 nan 0.000 0.400 24 S N 0.603 116.082 115.700 -0.368 0.000 2.718 24 S HA 0.606 5.076 4.470 0.000 0.000 0.300 24 S C -0.229 174.257 174.600 -0.190 0.000 1.117 24 S CA -0.382 57.680 58.200 -0.230 0.000 1.002 24 S CB 0.574 63.710 63.200 -0.106 0.000 1.092 24 S HN 0.602 nan 8.310 nan 0.000 0.542 25 Y N 1.310 121.607 120.300 -0.005 0.000 2.544 25 Y HA 0.280 4.830 4.550 0.000 0.000 0.356 25 Y C 1.454 177.357 175.900 0.005 0.000 1.173 25 Y CA 0.002 58.106 58.100 0.008 0.000 1.318 25 Y CB -0.656 37.824 38.460 0.032 0.000 1.207 25 Y HN 0.688 nan 8.280 nan 0.000 0.490 26 N N -0.271 118.480 118.700 0.086 0.000 1.900 26 N HA 0.002 4.742 4.740 0.000 0.000 0.227 26 N C -1.196 174.327 175.510 0.022 0.000 1.411 26 N CA 0.206 53.292 53.050 0.061 0.000 0.780 26 N CB 0.564 39.092 38.487 0.069 0.000 1.082 26 N HN 0.205 nan 8.380 nan 0.000 0.505 27 N N -0.666 118.025 118.700 -0.016 0.000 2.846 27 N HA 0.222 4.962 4.740 0.000 0.000 0.248 27 N C -2.002 173.463 175.510 -0.075 0.000 1.097 27 N CA 0.010 53.046 53.050 -0.023 0.000 1.013 27 N CB 1.178 39.659 38.487 -0.009 0.000 1.686 27 N HN -0.196 nan 8.380 nan 0.000 0.520 28 T N 2.847 117.377 114.554 -0.039 0.000 2.792 28 T HA 0.698 5.048 4.350 0.000 0.000 0.280 28 T C 0.071 174.766 174.700 -0.007 0.000 0.990 28 T CA -0.549 61.517 62.100 -0.056 0.000 0.960 28 T CB 0.381 69.231 68.868 -0.031 0.000 0.939 28 T HN 0.483 nan 8.240 nan 0.000 0.439 29 I N -0.058 120.502 120.570 -0.018 0.000 2.646 29 I HA 0.928 5.098 4.170 0.000 0.000 0.299 29 I C -1.280 174.884 176.117 0.078 0.000 1.036 29 I CA -1.298 60.026 61.300 0.040 0.000 1.074 29 I CB 2.050 40.050 38.000 0.000 0.000 1.258 29 I HN 0.302 nan 8.210 nan 0.000 0.430 30 V N 3.250 123.241 119.914 0.128 0.000 2.638 30 V HA 0.649 4.769 4.120 0.000 0.000 0.306 30 V C -0.358 175.860 176.094 0.208 0.000 1.052 30 V CA -0.272 62.115 62.300 0.145 0.000 0.885 30 V CB 1.861 33.756 31.823 0.120 0.000 0.999 30 V HN 0.918 nan 8.190 nan 0.000 0.424 31 T N 5.249 119.924 114.554 0.202 0.000 3.011 31 T HA 0.548 4.898 4.350 0.000 0.000 0.303 31 T C -0.540 174.304 174.700 0.239 0.000 0.997 31 T CA -0.387 61.856 62.100 0.238 0.000 1.007 31 T CB 1.292 70.231 68.868 0.118 0.000 1.017 31 T HN 0.366 nan 8.240 nan 0.000 0.443 32 I N 4.004 124.706 120.570 0.221 0.000 2.519 32 I HA 0.437 4.607 4.170 0.000 0.000 0.287 32 I C 1.117 177.358 176.117 0.206 0.000 1.047 32 I CA -0.349 61.062 61.300 0.185 0.000 1.381 32 I CB 0.671 38.753 38.000 0.137 0.000 1.417 32 I HN 0.791 nan 8.210 nan 0.000 0.540 33 T N 0.810 115.486 114.554 0.204 0.000 2.901 33 T HA 0.477 4.827 4.350 0.000 0.000 0.293 33 T C -0.461 174.320 174.700 0.135 0.000 1.084 33 T CA -0.987 61.225 62.100 0.186 0.000 1.008 33 T CB 2.332 71.358 68.868 0.263 0.000 1.170 33 T HN 0.575 nan 8.240 nan 0.000 0.509 34 D N 0.187 120.652 120.400 0.108 0.000 2.371 34 D HA 0.232 4.872 4.640 0.000 0.000 0.242 34 D C -1.871 174.470 176.300 0.068 0.000 1.218 34 D CA -2.130 51.917 54.000 0.078 0.000 0.945 34 D CB -0.196 40.638 40.800 0.057 0.000 1.137 34 D HN 0.219 nan 8.370 nan 0.000 0.464 35 P HA -0.090 nan 4.420 nan 0.000 0.227 35 P C 0.195 177.518 177.300 0.038 0.000 1.145 35 P CA 1.129 64.250 63.100 0.035 0.000 0.769 35 P CB 0.219 31.934 31.700 0.025 0.000 0.769 36 D N -2.531 117.898 120.400 0.047 0.000 2.725 36 D HA 0.159 4.799 4.640 0.000 0.000 0.269 36 D C 1.759 178.101 176.300 0.071 0.000 1.018 36 D CA 1.374 55.402 54.000 0.046 0.000 0.956 36 D CB 0.050 40.869 40.800 0.032 0.000 1.141 36 D HN 0.214 nan 8.370 nan 0.000 0.478 37 G N 0.081 108.932 108.800 0.084 0.000 4.080 37 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 37 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 37 G C -0.308 174.632 174.900 0.067 0.000 0.843 37 G CA -0.571 44.596 45.100 0.111 0.000 0.856 37 G HN 0.068 nan 8.290 nan 0.000 0.616 38 N N 3.405 122.135 118.700 0.050 0.000 2.475 38 N HA 0.426 5.166 4.740 0.000 0.000 0.267 38 N C -2.078 173.471 175.510 0.064 0.000 1.169 38 N CA -0.709 52.363 53.050 0.037 0.000 0.947 38 N CB 1.518 40.021 38.487 0.026 0.000 1.061 38 N HN 0.190 nan 8.380 nan 0.000 0.466 39 P HA 0.028 nan 4.420 nan 0.000 0.272 39 P C 0.105 177.489 177.300 0.140 0.000 1.248 39 P CA 0.148 63.315 63.100 0.112 0.000 0.799 39 P CB 1.226 32.992 31.700 0.110 0.000 0.997 40 I N -1.647 119.040 120.570 0.196 0.000 3.620 40 I HA 0.113 4.283 4.170 0.000 0.000 0.255 40 I C 0.401 176.703 176.117 0.309 0.000 1.124 40 I CA 0.538 61.988 61.300 0.251 0.000 1.526 40 I CB 0.559 38.712 38.000 0.256 0.000 1.681 40 I HN 0.395 nan 8.210 nan 0.000 0.420 41 T N -0.714 113.978 114.554 0.231 0.000 2.802 41 T HA 0.424 4.774 4.350 0.000 0.000 0.311 41 T C -1.857 172.962 174.700 0.200 0.000 1.405 41 T CA -0.737 61.435 62.100 0.120 0.000 1.016 41 T CB 2.198 71.027 68.868 -0.066 0.000 1.352 41 T HN 0.449 nan 8.240 nan 0.000 0.498 42 W N -0.433 120.880 121.300 0.022 0.000 3.074 42 W HA 0.802 5.462 4.660 0.000 0.000 0.332 42 W C -1.676 174.848 176.519 0.009 0.000 1.253 42 W CA -1.014 56.343 57.345 0.021 0.000 1.180 42 W CB 1.030 30.510 29.460 0.034 0.000 1.445 42 W HN 1.012 nan 8.180 nan 0.000 0.573 43 S N 0.782 116.757 115.700 0.458 0.000 2.615 43 S HA 0.763 5.233 4.470 0.000 0.000 0.269 43 S C -0.950 173.865 174.600 0.359 0.000 1.161 43 S CA 0.291 58.695 58.200 0.340 0.000 0.817 43 S CB 1.459 64.712 63.200 0.088 0.000 1.131 43 S HN 1.271 nan 8.310 nan 0.000 0.467 44 S N 0.636 116.502 115.700 0.277 0.000 2.724 44 S HA 0.631 5.101 4.470 0.000 0.000 0.278 44 S C 1.233 175.932 174.600 0.164 0.000 1.190 44 S CA -0.012 58.304 58.200 0.194 0.000 0.860 44 S CB 0.355 63.665 63.200 0.184 0.000 1.206 44 S HN 1.425 nan 8.310 nan 0.000 0.507 45 G N 0.800 109.689 108.800 0.149 0.000 2.545 45 G HA2 0.037 3.997 3.960 0.000 0.000 0.217 45 G HA3 0.037 3.997 3.960 0.000 0.000 0.217 45 G C 1.313 176.347 174.900 0.224 0.000 1.218 45 G CA 1.061 46.279 45.100 0.196 0.000 0.787 45 G HN 1.461 nan 8.290 nan 0.000 0.571 46 G N -0.589 108.316 108.800 0.174 0.000 2.920 46 G HA2 0.163 4.123 3.960 0.000 0.000 0.208 46 G HA3 0.163 4.123 3.960 0.000 0.000 0.208 46 G C 1.373 176.344 174.900 0.119 0.000 1.159 46 G CA 0.711 45.901 45.100 0.150 0.000 0.784 46 G HN 0.350 nan 8.290 nan 0.000 0.535 47 V N 0.504 120.500 119.914 0.136 0.000 3.041 47 V HA 0.153 4.273 4.120 0.000 0.000 0.260 47 V C 1.308 177.410 176.094 0.014 0.000 1.105 47 V CA 0.893 63.252 62.300 0.098 0.000 1.125 47 V CB -0.170 31.749 31.823 0.160 0.000 0.730 47 V HN 0.356 nan 8.190 nan 0.000 0.479 48 I N 0.704 121.273 120.570 -0.002 0.000 3.266 48 I HA 0.447 4.617 4.170 0.000 0.000 0.346 48 I C 1.389 177.384 176.117 -0.203 0.000 1.458 48 I CA 0.296 61.536 61.300 -0.101 0.000 0.997 48 I CB 0.295 38.226 38.000 -0.115 0.000 1.733 48 I HN 0.244 nan 8.210 nan 0.000 0.507 49 G N 0.717 109.461 108.800 -0.093 0.000 2.180 49 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 49 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 49 G C 0.129 175.013 174.900 -0.027 0.000 0.989 49 G CA -0.010 45.044 45.100 -0.077 0.000 0.692 49 G HN 0.532 nan 8.290 nan 0.000 0.526 50 Y N 1.376 121.707 120.300 0.052 0.000 2.486 50 Y HA 0.285 4.835 4.550 0.000 0.000 0.348 50 Y C 1.074 177.002 175.900 0.047 0.000 1.000 50 Y CA -0.798 57.335 58.100 0.054 0.000 1.253 50 Y CB 0.654 39.153 38.460 0.066 0.000 1.140 50 Y HN -0.064 nan 8.280 nan 0.000 0.526 51 K N 3.373 123.918 120.400 0.241 0.000 2.276 51 K HA 0.274 4.594 4.320 0.000 0.000 0.283 51 K C 0.867 177.525 176.600 0.096 0.000 1.044 51 K CA 0.443 56.810 56.287 0.133 0.000 0.944 51 K CB 1.322 33.883 32.500 0.101 0.000 1.012 51 K HN 0.944 nan 8.250 nan 0.000 0.472 52 G N 2.523 111.367 108.800 0.073 0.000 2.634 52 G HA2 -0.453 3.507 3.960 0.000 0.000 0.318 52 G HA3 -0.453 3.507 3.960 0.000 0.000 0.318 52 G C 1.112 176.034 174.900 0.035 0.000 1.207 52 G CA 1.050 46.179 45.100 0.049 0.000 0.987 52 G HN 0.592 nan 8.290 nan 0.000 0.547 53 S N 0.929 116.638 115.700 0.015 0.000 2.419 53 S HA -0.063 4.407 4.470 0.000 0.000 0.233 53 S C 2.007 176.583 174.600 -0.041 0.000 1.016 53 S CA 1.647 59.844 58.200 -0.004 0.000 0.974 53 S CB -0.258 62.937 63.200 -0.009 0.000 0.786 53 S HN 0.743 nan 8.310 nan 0.000 0.492 54 R N 1.674 122.127 120.500 -0.078 0.000 2.293 54 R HA 0.094 4.434 4.340 0.000 0.000 0.219 54 R C 1.700 177.879 176.300 -0.202 0.000 1.091 54 R CA 0.669 56.614 56.100 -0.260 0.000 1.004 54 R CB -0.417 29.652 30.300 -0.386 0.000 0.865 54 R HN 0.542 nan 8.270 nan 0.000 0.469 55 K N 0.275 120.665 120.400 -0.016 0.000 2.228 55 K HA -0.009 4.311 4.320 0.000 0.000 0.202 55 K C 1.296 177.907 176.600 0.019 0.000 1.051 55 K CA 1.077 57.395 56.287 0.051 0.000 0.960 55 K CB 0.202 32.745 32.500 0.072 0.000 0.743 55 K HN 0.147 nan 8.250 nan 0.000 0.458 56 G N 1.351 110.151 108.800 -0.000 0.000 4.464 56 G HA2 0.074 4.034 3.960 0.000 0.000 0.297 56 G HA3 0.074 4.034 3.960 0.000 0.000 0.297 56 G C -0.764 174.143 174.900 0.012 0.000 1.342 56 G CA -0.150 44.957 45.100 0.011 0.000 1.335 56 G HN -0.011 nan 8.290 nan 0.000 0.609 57 T N 0.277 114.829 114.554 -0.004 0.000 2.900 57 T HA 0.564 4.915 4.350 0.000 0.000 0.295 57 T C -1.544 173.182 174.700 0.043 0.000 1.044 57 T CA -1.792 60.313 62.100 0.009 0.000 0.995 57 T CB 2.511 71.356 68.868 -0.039 0.000 1.072 57 T HN -0.045 nan 8.240 nan 0.000 0.473 58 P HA -0.160 nan 4.420 nan 0.000 0.216 58 P C 1.073 178.425 177.300 0.086 0.000 1.153 58 P CA 1.312 64.451 63.100 0.065 0.000 0.858 58 P CB -0.111 31.634 31.700 0.074 0.000 0.789 59 Y N 0.920 121.226 120.300 0.009 0.000 2.181 59 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 59 Y C 2.585 178.536 175.900 0.086 0.000 1.146 59 Y CA 1.978 60.101 58.100 0.038 0.000 1.164 59 Y CB -0.963 37.515 38.460 0.029 0.000 0.982 59 Y HN -0.071 nan 8.280 nan 0.000 0.515 60 A N 0.371 123.292 122.820 0.170 0.000 1.858 60 A HA -0.124 4.196 4.320 0.000 0.000 0.216 60 A C 2.439 180.065 177.584 0.070 0.000 1.190 60 A CA 1.881 54.029 52.037 0.185 0.000 0.617 60 A CB -1.598 17.494 19.000 0.153 0.000 0.827 60 A HN 0.584 nan 8.150 nan 0.000 0.443 61 A N -0.624 122.219 122.820 0.038 0.000 1.958 61 A HA -0.298 4.022 4.320 0.000 0.000 0.221 61 A C 2.217 179.792 177.584 -0.015 0.000 1.178 61 A CA 2.148 54.193 52.037 0.013 0.000 0.642 61 A CB -0.590 18.413 19.000 0.005 0.000 0.816 61 A HN 0.662 nan 8.150 nan 0.000 0.453 62 Q N -0.065 119.699 119.800 -0.060 0.000 1.990 62 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 62 Q C 2.144 178.072 176.000 -0.120 0.000 0.980 62 Q CA 1.842 57.581 55.803 -0.108 0.000 0.832 62 Q CB -0.450 28.177 28.738 -0.186 0.000 0.897 62 Q HN 0.645 nan 8.270 nan 0.000 0.427 63 L N 0.771 121.892 121.223 -0.169 0.000 2.043 63 L HA -0.230 4.110 4.340 0.000 0.000 0.212 63 L C 2.698 179.538 176.870 -0.049 0.000 1.075 63 L CA 1.455 56.218 54.840 -0.127 0.000 0.752 63 L CB -0.621 41.372 42.059 -0.109 0.000 0.891 63 L HN 0.315 nan 8.230 nan 0.000 0.432 64 A N -0.393 122.424 122.820 -0.005 0.000 1.877 64 A HA -0.188 4.132 4.320 0.000 0.000 0.216 64 A C 2.519 180.116 177.584 0.020 0.000 1.186 64 A CA 1.699 53.754 52.037 0.030 0.000 0.620 64 A CB -0.828 18.214 19.000 0.070 0.000 0.822 64 A HN 0.427 nan 8.150 nan 0.000 0.443 65 A N -0.280 122.544 122.820 0.007 0.000 1.892 65 A HA -0.153 4.167 4.320 0.000 0.000 0.218 65 A C 2.243 179.821 177.584 -0.010 0.000 1.188 65 A CA 1.702 53.741 52.037 0.003 0.000 0.631 65 A CB -0.718 18.277 19.000 -0.008 0.000 0.822 65 A HN 0.493 nan 8.150 nan 0.000 0.447 66 L N -0.895 120.310 121.223 -0.030 0.000 1.970 66 L HA -0.230 4.110 4.340 0.000 0.000 0.212 66 L C 2.521 179.369 176.870 -0.037 0.000 1.071 66 L CA 2.066 56.884 54.840 -0.038 0.000 0.751 66 L CB -0.528 41.498 42.059 -0.054 0.000 0.889 66 L HN 0.444 nan 8.230 nan 0.000 0.432 67 D N -0.467 119.910 120.400 -0.038 0.000 2.123 67 D HA -0.199 4.441 4.640 0.000 0.000 0.196 67 D C 2.055 178.327 176.300 -0.047 0.000 0.992 67 D CA 1.402 55.374 54.000 -0.047 0.000 0.833 67 D CB 0.115 40.888 40.800 -0.045 0.000 0.954 67 D HN 0.338 nan 8.370 nan 0.000 0.455 68 A N 0.185 122.996 122.820 -0.014 0.000 1.933 68 A HA 0.054 4.374 4.320 0.000 0.000 0.218 68 A C 2.296 179.868 177.584 -0.021 0.000 1.175 68 A CA 2.052 54.090 52.037 0.002 0.000 0.628 68 A CB -0.767 18.269 19.000 0.060 0.000 0.814 68 A HN 0.294 nan 8.150 nan 0.000 0.444 69 A N -0.426 122.381 122.820 -0.022 0.000 2.016 69 A HA -0.024 4.296 4.320 0.000 0.000 0.217 69 A C 2.042 179.594 177.584 -0.053 0.000 1.162 69 A CA 1.461 53.481 52.037 -0.030 0.000 0.662 69 A CB -0.286 18.702 19.000 -0.021 0.000 0.812 69 A HN 0.527 nan 8.150 nan 0.000 0.450 70 K N 0.012 120.375 120.400 -0.062 0.000 2.057 70 K HA -0.097 4.223 4.320 0.000 0.000 0.207 70 K C 1.652 178.184 176.600 -0.112 0.000 1.049 70 K CA 1.637 57.879 56.287 -0.075 0.000 0.931 70 K CB -0.120 32.338 32.500 -0.070 0.000 0.714 70 K HN 0.355 nan 8.250 nan 0.000 0.440 71 K N -0.030 120.282 120.400 -0.146 0.000 2.426 71 K HA 0.108 4.428 4.320 0.000 0.000 0.193 71 K C 1.782 178.187 176.600 -0.324 0.000 1.028 71 K CA 0.375 56.515 56.287 -0.245 0.000 1.047 71 K CB 0.418 32.763 32.500 -0.258 0.000 0.821 71 K HN 0.093 nan 8.250 nan 0.000 0.513 72 A N 1.228 123.937 122.820 -0.184 0.000 1.929 72 A HA -0.098 4.222 4.320 0.000 0.000 0.216 72 A C 2.053 179.574 177.584 -0.105 0.000 1.176 72 A CA 1.082 53.042 52.037 -0.128 0.000 0.628 72 A CB -0.312 18.662 19.000 -0.043 0.000 0.816 72 A HN 0.160 nan 8.150 nan 0.000 0.444 73 M N -0.438 119.106 119.600 -0.094 0.000 2.213 73 M HA -0.171 4.309 4.480 0.000 0.000 0.263 73 M C 2.489 178.751 176.300 -0.064 0.000 1.062 73 M CA 1.281 56.546 55.300 -0.059 0.000 1.105 73 M CB -0.466 32.103 32.600 -0.051 0.000 1.385 73 M HN 0.508 nan 8.290 nan 0.000 0.417 74 A N -0.197 122.534 122.820 -0.148 0.000 1.940 74 A HA -0.168 4.152 4.320 0.000 0.000 0.219 74 A C 1.070 178.670 177.584 0.027 0.000 1.176 74 A CA 1.390 53.347 52.037 -0.134 0.000 0.631 74 A CB -0.799 18.032 19.000 -0.282 0.000 0.814 74 A HN 0.537 nan 8.150 nan 0.000 0.446 75 Y N 0.172 120.469 120.300 -0.005 0.000 2.676 75 Y HA 0.427 4.977 4.550 0.000 0.000 0.331 75 Y C 1.529 177.429 175.900 0.001 0.000 1.128 75 Y CA -1.181 56.918 58.100 -0.001 0.000 1.360 75 Y CB -1.219 37.243 38.460 0.003 0.000 1.176 75 Y HN 0.364 nan 8.280 nan 0.000 0.518 76 G N 1.145 110.014 108.800 0.114 0.000 2.372 76 G HA2 -0.283 3.677 3.960 0.000 0.000 0.297 76 G HA3 -0.283 3.677 3.960 0.000 0.000 0.297 76 G C -0.023 174.912 174.900 0.059 0.000 1.005 76 G CA -0.034 45.105 45.100 0.066 0.000 1.173 76 G HN 0.206 nan 8.290 nan 0.000 0.511 77 M N -0.752 118.876 119.600 0.047 0.000 2.336 77 M HA 0.420 4.900 4.480 0.000 0.000 0.342 77 M C 0.884 177.194 176.300 0.017 0.000 1.128 77 M CA -0.271 55.052 55.300 0.038 0.000 1.016 77 M CB 1.908 34.535 32.600 0.047 0.000 1.665 77 M HN 0.406 nan 8.290 nan 0.000 0.445 78 Q N 0.505 120.314 119.800 0.016 0.000 2.570 78 Q HA 0.164 4.504 4.340 0.000 0.000 0.222 78 Q C 0.397 176.400 176.000 0.005 0.000 0.769 78 Q CA 0.003 55.810 55.803 0.007 0.000 0.934 78 Q CB 0.221 28.962 28.738 0.005 0.000 1.309 78 Q HN 0.705 nan 8.270 nan 0.000 0.565 79 S N 1.313 117.017 115.700 0.008 0.000 2.465 79 S HA 0.373 4.843 4.470 0.000 0.000 0.280 79 S C -0.687 173.914 174.600 0.002 0.000 1.232 79 S CA -0.290 57.912 58.200 0.003 0.000 1.066 79 S CB 0.118 63.320 63.200 0.004 0.000 0.929 79 S HN 0.123 nan 8.310 nan 0.000 0.494 80 V N 5.835 125.745 119.914 -0.006 0.000 2.488 80 V HA 0.321 4.441 4.120 0.000 0.000 0.293 80 V C -0.936 175.140 176.094 -0.029 0.000 1.027 80 V CA -0.929 61.363 62.300 -0.014 0.000 0.862 80 V CB 1.983 33.800 31.823 -0.011 0.000 1.008 80 V HN 0.857 nan 8.190 nan 0.000 0.428 81 D N 3.036 123.410 120.400 -0.043 0.000 2.225 81 D HA 0.593 5.233 4.640 0.000 0.000 0.249 81 D C -0.372 175.866 176.300 -0.102 0.000 1.052 81 D CA -0.041 53.922 54.000 -0.063 0.000 0.909 81 D CB 2.145 42.907 40.800 -0.064 0.000 1.186 81 D HN 0.268 nan 8.370 nan 0.000 0.431 82 V N 2.304 122.155 119.914 -0.106 0.000 2.715 82 V HA 0.495 4.615 4.120 0.000 0.000 0.310 82 V C -0.451 175.539 176.094 -0.173 0.000 1.054 82 V CA -0.687 61.531 62.300 -0.136 0.000 0.928 82 V CB 1.693 33.471 31.823 -0.076 0.000 1.007 82 V HN 0.375 nan 8.190 nan 0.000 0.437 83 I N 4.347 124.763 120.570 -0.257 0.000 2.465 83 I HA 0.505 4.675 4.170 0.000 0.000 0.291 83 I C -0.198 175.874 176.117 -0.074 0.000 1.014 83 I CA -0.568 60.602 61.300 -0.217 0.000 1.093 83 I CB 2.058 39.798 38.000 -0.433 0.000 1.267 83 I HN 0.468 nan 8.210 nan 0.000 0.431 84 V N 4.249 124.153 119.914 -0.016 0.000 2.481 84 V HA 0.750 4.870 4.120 0.000 0.000 0.286 84 V C -0.322 175.809 176.094 0.061 0.000 1.042 84 V CA -0.449 61.866 62.300 0.024 0.000 0.928 84 V CB 1.458 33.286 31.823 0.008 0.000 0.986 84 V HN 0.671 nan 8.190 nan 0.000 0.462 85 R N 3.191 123.745 120.500 0.091 0.000 2.574 85 R HA 0.694 5.034 4.340 0.000 0.000 0.288 85 R C 0.313 176.676 176.300 0.105 0.000 1.004 85 R CA 0.174 56.347 56.100 0.121 0.000 0.895 85 R CB 1.434 31.844 30.300 0.183 0.000 1.191 85 R HN 1.755 nan 8.270 nan 0.000 0.444 86 G N 1.581 110.420 108.800 0.066 0.000 2.888 86 G HA2 -0.290 3.670 3.960 0.000 0.000 0.441 86 G HA3 -0.290 3.670 3.960 0.000 0.000 0.441 86 G C -0.419 174.443 174.900 -0.063 0.000 1.461 86 G CA -0.192 44.909 45.100 0.002 0.000 0.897 86 G HN 0.717 nan 8.290 nan 0.000 0.547 87 T N -1.078 113.399 114.554 -0.130 0.000 2.829 87 T HA 0.761 5.111 4.350 0.000 0.000 0.282 87 T C 0.543 174.911 174.700 -0.553 0.000 0.990 87 T CA 0.382 62.365 62.100 -0.195 0.000 1.028 87 T CB 2.088 70.946 68.868 -0.016 0.000 0.951 87 T HN 2.012 nan 8.240 nan 0.000 0.460 88 G N 0.295 108.849 108.800 -0.410 0.000 2.482 88 G HA2 0.619 4.579 3.960 0.000 0.000 0.317 88 G HA3 0.619 4.579 3.960 0.000 0.000 0.317 88 G C -0.356 174.421 174.900 -0.205 0.000 1.241 88 G CA -1.175 43.649 45.100 -0.460 0.000 0.967 88 G HN 1.082 nan 8.290 nan 0.000 0.482 89 A N 0.654 123.438 122.820 -0.059 0.000 3.004 89 A HA 0.601 4.921 4.320 0.000 0.000 0.286 89 A C 1.295 178.918 177.584 0.065 0.000 1.632 89 A CA 0.471 52.616 52.037 0.180 0.000 1.339 89 A CB -0.843 18.346 19.000 0.314 0.000 1.136 89 A HN 2.324 nan 8.150 nan 0.000 0.577 90 G N 0.843 109.666 108.800 0.038 0.000 2.198 90 G HA2 -0.175 3.785 3.960 0.000 0.000 0.156 90 G HA3 -0.175 3.785 3.960 0.000 0.000 0.156 90 G C 1.116 176.017 174.900 0.001 0.000 1.012 90 G CA 0.220 45.335 45.100 0.025 0.000 0.692 90 G HN 0.600 nan 8.290 nan 0.000 0.492 91 R N 0.361 120.848 120.500 -0.021 0.000 2.139 91 R HA -0.136 4.204 4.340 0.000 0.000 0.243 91 R C 2.056 178.350 176.300 -0.010 0.000 1.145 91 R CA 2.186 58.267 56.100 -0.030 0.000 0.976 91 R CB -0.020 30.249 30.300 -0.051 0.000 0.866 91 R HN 0.431 nan 8.270 nan 0.000 0.449 92 E N 0.114 120.315 120.200 0.001 0.000 2.060 92 E HA -0.080 4.270 4.350 0.000 0.000 0.189 92 E C 1.879 178.482 176.600 0.006 0.000 0.974 92 E CA 0.941 57.344 56.400 0.006 0.000 0.808 92 E CB -0.040 29.668 29.700 0.012 0.000 0.768 92 E HN 0.179 nan 8.360 nan 0.000 0.453 93 Q N -0.088 119.719 119.800 0.012 0.000 2.248 93 Q HA -0.180 4.160 4.340 0.000 0.000 0.208 93 Q C 1.881 177.877 176.000 -0.006 0.000 0.984 93 Q CA 1.334 57.143 55.803 0.010 0.000 0.875 93 Q CB -0.203 28.550 28.738 0.025 0.000 0.910 93 Q HN 0.346 nan 8.270 nan 0.000 0.433 94 A N 0.741 123.558 122.820 -0.006 0.000 1.840 94 A HA -0.130 4.190 4.320 0.000 0.000 0.214 94 A C 2.098 179.677 177.584 -0.008 0.000 1.198 94 A CA 0.943 52.974 52.037 -0.010 0.000 0.608 94 A CB -0.656 18.341 19.000 -0.005 0.000 0.839 94 A HN 0.284 nan 8.150 nan 0.000 0.443 95 I N -0.773 119.794 120.570 -0.005 0.000 2.163 95 I HA -0.297 3.873 4.170 0.000 0.000 0.243 95 I C 2.741 178.854 176.117 -0.006 0.000 1.085 95 I CA 1.656 62.953 61.300 -0.005 0.000 1.347 95 I CB -0.325 37.672 38.000 -0.005 0.000 1.044 95 I HN 0.254 nan 8.210 nan 0.000 0.408 96 R N 0.413 120.911 120.500 -0.004 0.000 2.152 96 R HA -0.093 4.247 4.340 0.000 0.000 0.232 96 R C 2.348 178.643 176.300 -0.008 0.000 1.117 96 R CA 1.209 57.307 56.100 -0.004 0.000 0.981 96 R CB -0.286 30.015 30.300 0.002 0.000 0.870 96 R HN 0.406 nan 8.270 nan 0.000 0.451 97 A N 0.519 123.330 122.820 -0.014 0.000 1.968 97 A HA -0.057 4.263 4.320 0.000 0.000 0.217 97 A C 1.996 179.570 177.584 -0.018 0.000 1.169 97 A CA 0.828 52.852 52.037 -0.022 0.000 0.638 97 A CB -0.244 18.734 19.000 -0.037 0.000 0.812 97 A HN 0.185 nan 8.150 nan 0.000 0.446 98 L N -0.750 120.465 121.223 -0.013 0.000 2.141 98 L HA -0.206 4.134 4.340 0.000 0.000 0.209 98 L C 2.773 179.637 176.870 -0.011 0.000 1.094 98 L CA 1.206 56.039 54.840 -0.011 0.000 0.763 98 L CB -0.397 41.658 42.059 -0.007 0.000 0.908 98 L HN 0.469 nan 8.230 nan 0.000 0.437 99 Q N -0.486 119.308 119.800 -0.010 0.000 2.123 99 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 99 Q C 2.412 178.407 176.000 -0.008 0.000 0.966 99 Q CA 1.317 57.115 55.803 -0.008 0.000 0.845 99 Q CB -0.145 28.589 28.738 -0.006 0.000 0.907 99 Q HN 0.543 nan 8.270 nan 0.000 0.439 100 A N 0.349 123.164 122.820 -0.009 0.000 2.016 100 A HA -0.051 4.269 4.320 0.000 0.000 0.217 100 A C 1.947 179.525 177.584 -0.010 0.000 1.162 100 A CA 0.893 52.925 52.037 -0.008 0.000 0.662 100 A CB -0.192 18.803 19.000 -0.008 0.000 0.812 100 A HN 0.200 nan 8.150 nan 0.000 0.450 101 S N -0.743 114.949 115.700 -0.013 0.000 2.906 101 S HA 0.362 4.832 4.470 0.000 0.000 0.234 101 S C 1.346 175.938 174.600 -0.013 0.000 0.973 101 S CA 1.038 59.228 58.200 -0.015 0.000 1.036 101 S CB -1.339 61.849 63.200 -0.019 0.000 0.798 101 S HN 1.491 nan 8.310 nan 0.000 0.498 102 G N 1.613 110.407 108.800 -0.010 0.000 2.574 102 G HA2 -0.278 3.682 3.960 0.000 0.000 0.301 102 G HA3 -0.278 3.682 3.960 0.000 0.000 0.301 102 G C 0.013 174.908 174.900 -0.008 0.000 1.166 102 G CA -0.184 44.911 45.100 -0.008 0.000 0.971 102 G HN 0.956 nan 8.290 nan 0.000 0.542 103 L N -0.155 121.064 121.223 -0.008 0.000 3.509 103 L HA -0.161 4.179 4.340 0.000 0.000 0.608 103 L C 0.928 177.795 176.870 -0.006 0.000 1.032 103 L CA 1.467 56.303 54.840 -0.007 0.000 1.125 103 L CB -0.899 41.155 42.059 -0.009 0.000 1.218 103 L HN 1.300 nan 8.230 nan 0.000 0.727 104 Q N 1.402 121.199 119.800 -0.004 0.000 3.651 104 Q HA -0.132 4.208 4.340 0.000 0.000 0.350 104 Q C -0.064 175.931 176.000 -0.007 0.000 1.182 104 Q CA 0.536 56.337 55.803 -0.004 0.000 1.149 104 Q CB -0.135 28.601 28.738 -0.002 0.000 1.015 104 Q HN 0.351 nan 8.270 nan 0.000 0.445 105 V N 5.423 125.332 119.914 -0.008 0.000 2.302 105 V HA -0.003 4.117 4.120 0.000 0.000 0.244 105 V C 1.392 177.479 176.094 -0.012 0.000 1.160 105 V CA -0.221 62.072 62.300 -0.011 0.000 1.127 105 V CB 0.398 32.215 31.823 -0.010 0.000 1.253 105 V HN 0.597 nan 8.190 nan 0.000 0.496 106 K N 2.721 123.112 120.400 -0.015 0.000 1.965 106 K HA 0.019 4.339 4.320 0.000 0.000 0.214 106 K C 1.051 177.641 176.600 -0.017 0.000 1.042 106 K CA 1.543 57.821 56.287 -0.015 0.000 0.950 106 K CB 0.049 32.540 32.500 -0.016 0.000 0.733 106 K HN 0.805 nan 8.250 nan 0.000 0.441 107 S N -1.096 114.590 115.700 -0.024 0.000 2.671 107 S HA 0.634 5.104 4.470 0.000 0.000 0.277 107 S C -0.481 174.098 174.600 -0.035 0.000 1.165 107 S CA -1.047 57.137 58.200 -0.026 0.000 0.822 107 S CB 1.291 64.476 63.200 -0.024 0.000 1.150 107 S HN 0.084 nan 8.310 nan 0.000 0.479 108 I N 0.576 121.127 120.570 -0.032 0.000 2.693 108 I HA 0.747 4.917 4.170 0.000 0.000 0.303 108 I C -1.154 174.940 176.117 -0.038 0.000 1.025 108 I CA -1.256 60.021 61.300 -0.038 0.000 1.086 108 I CB 2.186 40.171 38.000 -0.026 0.000 1.268 108 I HN 0.498 nan 8.210 nan 0.000 0.440 109 V N 2.279 122.165 119.914 -0.047 0.000 2.686 109 V HA 0.265 4.385 4.120 0.000 0.000 0.306 109 V C -0.635 175.444 176.094 -0.025 0.000 1.065 109 V CA -0.736 61.541 62.300 -0.038 0.000 0.894 109 V CB 1.972 33.763 31.823 -0.053 0.000 1.004 109 V HN 0.752 nan 8.190 nan 0.000 0.424 110 D N 2.794 123.188 120.400 -0.010 0.000 2.350 110 D HA 0.175 4.815 4.640 0.000 0.000 0.249 110 D C -0.476 175.830 176.300 0.010 0.000 1.119 110 D CA 0.319 54.321 54.000 0.002 0.000 0.886 110 D CB 1.958 42.762 40.800 0.006 0.000 1.195 110 D HN 0.735 nan 8.370 nan 0.000 0.437 111 D N 0.926 121.338 120.400 0.020 0.000 2.887 111 D HA -0.044 4.596 4.640 0.000 0.000 0.162 111 D C -0.490 175.830 176.300 0.034 0.000 1.495 111 D CA 0.344 54.363 54.000 0.031 0.000 1.531 111 D CB 0.314 41.142 40.800 0.046 0.000 1.459 111 D HN 0.473 nan 8.370 nan 0.000 0.256 112 T N 3.528 118.105 114.554 0.040 0.000 1.466 112 T HA -0.104 4.246 4.350 0.000 0.000 0.674 112 T C -2.527 172.193 174.700 0.034 0.000 0.970 112 T CA 0.232 62.356 62.100 0.039 0.000 3.612 112 T CB -0.426 68.462 68.868 0.034 0.000 1.931 112 T HN 0.137 nan 8.240 nan 0.000 0.343 113 P HA 0.632 nan 4.420 nan 0.000 0.305 113 P C -0.681 176.636 177.300 0.029 0.000 1.387 113 P CA -0.674 62.443 63.100 0.029 0.000 0.903 113 P CB 1.580 33.289 31.700 0.014 0.000 0.979 114 V N 5.756 125.698 119.914 0.047 0.000 2.532 114 V HA 0.493 4.613 4.120 0.000 0.000 0.295 114 V C -2.017 174.131 176.094 0.091 0.000 1.041 114 V CA -2.050 60.280 62.300 0.050 0.000 0.926 114 V CB 1.149 33.000 31.823 0.046 0.000 0.992 114 V HN 0.518 nan 8.190 nan 0.000 0.457 115 P HA 0.355 nan 4.420 nan 0.000 0.274 115 P C -0.572 176.866 177.300 0.230 0.000 1.246 115 P CA -0.279 62.888 63.100 0.111 0.000 0.795 115 P CB 0.315 32.042 31.700 0.045 0.000 1.006 116 H N 0.428 119.496 119.070 -0.003 0.000 2.749 116 H HA 0.120 4.676 4.556 0.000 0.000 0.306 116 H C -0.362 174.967 175.328 0.001 0.000 1.091 116 H CA -0.246 55.802 56.048 0.000 0.000 1.180 116 H CB -1.584 28.177 29.762 -0.001 0.000 1.349 116 H HN 0.277 nan 8.280 nan 0.000 0.570 117 N N -0.015 118.749 118.700 0.107 0.000 2.471 117 N HA -0.120 4.620 4.740 0.000 0.000 0.286 117 N C 0.865 176.405 175.510 0.050 0.000 1.327 117 N CA 0.998 54.084 53.050 0.059 0.000 0.657 117 N CB -1.210 37.302 38.487 0.041 0.000 0.901 117 N HN 0.691 nan 8.380 nan 0.000 0.531 118 G N -1.302 107.520 108.800 0.036 0.000 3.941 118 G HA2 0.284 4.244 3.960 0.000 0.000 0.222 118 G HA3 0.284 4.244 3.960 0.000 0.000 0.222 118 G C -0.116 174.792 174.900 0.013 0.000 1.118 118 G CA 0.196 45.310 45.100 0.023 0.000 0.880 118 G HN 0.572 nan 8.290 nan 0.000 0.546 119 C N 2.039 121.347 119.300 0.012 0.000 2.521 119 C HA 0.561 5.021 4.460 0.000 0.000 0.291 119 C C 0.611 175.609 174.990 0.013 0.000 1.074 119 C CA -1.485 57.537 59.018 0.006 0.000 1.495 119 C CB -0.364 27.372 27.740 -0.007 0.000 1.862 119 C HN 0.337 nan 8.230 nan 0.000 0.418 120 R N 2.988 123.501 120.500 0.020 0.000 2.538 120 R HA 0.240 4.580 4.340 0.000 0.000 0.282 120 R C -1.652 174.672 176.300 0.041 0.000 1.009 120 R CA -0.007 56.112 56.100 0.032 0.000 1.063 120 R CB 0.588 30.906 30.300 0.029 0.000 0.945 120 R HN 0.573 nan 8.270 nan 0.000 0.414 121 P HA 0.248 nan 4.420 nan 0.000 0.310 121 P C -1.074 176.305 177.300 0.132 0.000 1.309 121 P CA -0.760 62.401 63.100 0.102 0.000 0.769 121 P CB 0.720 32.515 31.700 0.158 0.000 1.327 122 K N -0.410 120.119 120.400 0.214 0.000 2.168 122 K HA 0.152 4.472 4.320 0.000 0.000 0.258 122 K C 1.302 177.972 176.600 0.116 0.000 1.010 122 K CA -0.522 55.867 56.287 0.170 0.000 0.929 122 K CB 0.541 33.173 32.500 0.221 0.000 0.998 122 K HN 0.301 nan 8.250 nan 0.000 0.479 123 K N 1.860 122.288 120.400 0.047 0.000 2.189 123 K HA -0.299 4.021 4.320 0.000 0.000 0.207 123 K C 1.802 178.373 176.600 -0.048 0.000 1.046 123 K CA 1.797 58.086 56.287 0.004 0.000 0.928 123 K CB 0.049 32.544 32.500 -0.009 0.000 0.720 123 K HN 0.465 nan 8.250 nan 0.000 0.458 124 K N -0.434 119.894 120.400 -0.121 0.000 2.026 124 K HA -0.127 4.193 4.320 0.000 0.000 0.208 124 K C 1.406 177.759 176.600 -0.411 0.000 1.048 124 K CA 1.600 57.679 56.287 -0.346 0.000 0.929 124 K CB -0.038 32.110 32.500 -0.587 0.000 0.713 124 K HN 0.123 nan 8.250 nan 0.000 0.439 125 F N 0.624 120.580 119.950 0.010 0.000 2.727 125 F HA 0.206 4.733 4.527 0.000 0.000 0.302 125 F C 1.641 177.448 175.800 0.012 0.000 1.097 125 F CA -0.478 57.531 58.000 0.014 0.000 1.330 125 F CB 0.215 39.229 39.000 0.022 0.000 1.084 125 F HN -0.117 nan 8.300 nan 0.000 0.578 126 R N 1.043 121.620 120.500 0.127 0.000 0.606 126 R HA 0.076 4.416 4.340 0.000 0.000 0.045 126 R C 1.005 177.334 176.300 0.047 0.000 0.455 126 R CA -0.114 56.034 56.100 0.079 0.000 2.173 126 R CB -0.266 30.066 30.300 0.052 0.000 0.492 126 R HN -0.088 nan 8.270 nan 0.000 0.806 127 K N -0.875 119.538 120.400 0.023 0.000 3.104 127 K HA -0.256 4.064 4.320 0.000 0.000 0.285 127 K C 0.430 177.041 176.600 0.018 0.000 1.136 127 K CA 0.933 57.226 56.287 0.010 0.000 0.842 127 K CB -1.942 30.554 32.500 -0.008 0.000 1.217 127 K HN 0.568 nan 8.250 nan 0.000 0.467 128 A N 0.753 123.590 122.820 0.030 0.000 3.364 128 A HA 0.522 4.842 4.320 0.000 0.000 0.157 128 A C 0.729 178.325 177.584 0.022 0.000 1.964 128 A CA 0.909 52.965 52.037 0.032 0.000 1.162 128 A CB -0.076 18.951 19.000 0.044 0.000 1.836 128 A HN 0.508 nan 8.150 nan 0.000 0.802 129 S N 0.000 115.713 115.700 0.021 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.209 58.200 0.015 0.000 1.107 129 S CB 0.000 63.208 63.200 0.013 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517