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 1etb_1_1 DATA FIRST_RESID 9 DATA SEQUENCE KCPLMVKVLD AVRGSPAINV AVHVFRKAAD DTWEPFASGK TSESGELHGL DATA SEQUENCE TTEEEFVEGI YKVEIDTKSY WKALGISPFH EHAEVVFTAN DSGPRRYTIA DATA SEQUENCE TLLSPYSYST TAVVTNPK 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.612 176.600 0.020 0.000 0.988 9 K CA 0.000 56.295 56.287 0.013 0.000 0.838 9 K CB 0.000 32.501 32.500 0.001 0.000 1.064 10 C N 3.380 122.692 119.300 0.020 0.000 2.258 10 C HA 0.561 5.021 4.460 0.001 0.000 0.321 10 C C -1.425 173.593 174.990 0.047 0.000 1.168 10 C CA -1.563 57.472 59.018 0.028 0.000 1.531 10 C CB 1.331 29.090 27.740 0.032 0.000 2.095 10 C HN 0.504 nan 8.230 nan 0.000 0.449 11 P HA 0.039 nan 4.420 nan 0.000 0.229 11 P C -0.088 177.268 177.300 0.092 0.000 1.160 11 P CA 0.650 63.833 63.100 0.140 0.000 0.777 11 P CB 0.395 32.267 31.700 0.285 0.000 0.814 12 L N -0.143 121.031 121.223 -0.080 0.000 2.482 12 L HA 0.562 4.902 4.340 0.001 0.000 0.269 12 L C -1.087 175.746 176.870 -0.061 0.000 0.967 12 L CA -0.635 54.136 54.840 -0.115 0.000 0.851 12 L CB 1.888 43.686 42.059 -0.434 0.000 1.242 12 L HN -0.231 nan 8.230 nan 0.000 0.404 13 M N 5.083 124.673 119.600 -0.015 0.000 2.464 13 M HA 0.651 5.131 4.480 0.001 0.000 0.308 13 M C -1.790 174.464 176.300 -0.076 0.000 1.127 13 M CA -0.626 54.648 55.300 -0.043 0.000 0.913 13 M CB 2.256 34.872 32.600 0.026 0.000 1.689 13 M HN 0.359 nan 8.290 nan 0.000 0.445 14 V N 4.004 123.836 119.914 -0.137 0.000 2.540 14 V HA 0.560 4.681 4.120 0.001 0.000 0.302 14 V C -0.757 175.245 176.094 -0.154 0.000 1.035 14 V CA -0.819 61.406 62.300 -0.124 0.000 0.873 14 V CB 2.193 33.946 31.823 -0.118 0.000 0.992 14 V HN 0.848 nan 8.190 nan 0.000 0.428 15 K N 3.438 123.769 120.400 -0.116 0.000 2.471 15 K HA 0.801 5.122 4.320 0.001 0.000 0.252 15 K C -1.844 174.693 176.600 -0.103 0.000 0.938 15 K CA -0.432 55.789 56.287 -0.110 0.000 0.796 15 K CB 2.130 34.585 32.500 -0.075 0.000 1.161 15 K HN 0.472 nan 8.250 nan 0.000 0.425 16 V N 5.446 125.285 119.914 -0.126 0.000 2.588 16 V HA 0.523 4.643 4.120 0.001 0.000 0.304 16 V C -0.617 175.392 176.094 -0.141 0.000 1.042 16 V CA -0.877 61.333 62.300 -0.150 0.000 0.877 16 V CB 1.498 33.185 31.823 -0.227 0.000 0.996 16 V HN 0.711 nan 8.190 nan 0.000 0.425 17 L N 2.693 123.853 121.223 -0.105 0.000 2.323 17 L HA 0.662 5.003 4.340 0.001 0.000 0.265 17 L C -0.898 175.943 176.870 -0.049 0.000 1.012 17 L CA -0.617 54.184 54.840 -0.063 0.000 0.820 17 L CB 2.399 44.451 42.059 -0.012 0.000 1.334 17 L HN 0.585 nan 8.230 nan 0.000 0.427 18 D N 0.876 121.278 120.400 0.004 0.000 2.392 18 D HA 0.361 5.002 4.640 0.001 0.000 0.228 18 D C 0.336 176.743 176.300 0.178 0.000 1.074 18 D CA -0.314 53.751 54.000 0.109 0.000 0.838 18 D CB 2.232 43.110 40.800 0.130 0.000 1.067 18 D HN 0.606 nan 8.370 nan 0.000 0.511 19 A N 3.309 126.272 122.820 0.238 0.000 2.167 19 A HA 0.032 4.353 4.320 0.001 0.000 0.214 19 A C 1.860 179.562 177.584 0.197 0.000 1.151 19 A CA 0.436 52.586 52.037 0.189 0.000 0.735 19 A CB 0.177 19.281 19.000 0.174 0.000 0.802 19 A HN 0.481 nan 8.150 nan 0.000 0.467 20 V N -0.680 119.404 119.914 0.283 0.000 2.500 20 V HA -0.061 4.060 4.120 0.001 0.000 0.243 20 V C 2.357 178.561 176.094 0.183 0.000 1.039 20 V CA 1.737 64.179 62.300 0.235 0.000 1.053 20 V CB -0.478 31.539 31.823 0.323 0.000 0.695 20 V HN 0.518 nan 8.190 nan 0.000 0.463 21 R N -0.151 120.464 120.500 0.192 0.000 2.308 21 R HA 0.314 4.654 4.340 0.001 0.000 0.202 21 R C 1.300 177.659 176.300 0.098 0.000 0.898 21 R CA 0.616 56.796 56.100 0.133 0.000 1.046 21 R CB 0.456 30.836 30.300 0.133 0.000 1.026 21 R HN 0.502 nan 8.270 nan 0.000 0.512 22 G N 1.872 110.733 108.800 0.101 0.000 2.333 22 G HA2 -0.278 3.683 3.960 0.001 0.000 0.296 22 G HA3 -0.278 3.683 3.960 0.001 0.000 0.296 22 G C -0.212 174.723 174.900 0.058 0.000 1.059 22 G CA 0.536 45.679 45.100 0.072 0.000 1.050 22 G HN 0.440 nan 8.290 nan 0.000 0.508 23 S N -1.603 114.134 115.700 0.061 0.000 2.643 23 S HA 0.878 5.348 4.470 0.001 0.000 0.270 23 S C -3.192 171.423 174.600 0.025 0.000 1.166 23 S CA -1.251 56.974 58.200 0.042 0.000 0.815 23 S CB 2.607 65.837 63.200 0.050 0.000 1.139 23 S HN 0.145 nan 8.310 nan 0.000 0.472 24 P HA 0.389 nan 4.420 nan 0.000 0.269 24 P C -1.032 176.247 177.300 -0.035 0.000 1.215 24 P CA -0.144 62.941 63.100 -0.025 0.000 0.780 24 P CB 0.223 31.910 31.700 -0.022 0.000 0.898 25 A N 3.567 126.312 122.820 -0.125 0.000 2.294 25 A HA 0.457 4.777 4.320 0.001 0.000 0.316 25 A C 0.064 177.565 177.584 -0.138 0.000 1.359 25 A CA -0.571 51.319 52.037 -0.245 0.000 0.956 25 A CB -0.689 17.890 19.000 -0.702 0.000 1.155 25 A HN 0.438 nan 8.150 nan 0.000 0.544 26 I N 1.605 122.192 120.570 0.029 0.000 2.440 26 I HA 0.213 4.384 4.170 0.001 0.000 0.294 26 I C 0.759 176.904 176.117 0.047 0.000 0.995 26 I CA -0.371 60.939 61.300 0.018 0.000 1.306 26 I CB 1.021 39.039 38.000 0.031 0.000 1.407 26 I HN 0.881 nan 8.210 nan 0.000 0.501 27 N N 2.052 120.752 118.700 -0.001 0.000 2.776 27 N HA -0.144 4.596 4.740 0.001 0.000 0.250 27 N C -0.787 174.731 175.510 0.012 0.000 1.112 27 N CA 0.204 53.257 53.050 0.004 0.000 0.733 27 N CB -0.596 37.902 38.487 0.018 0.000 1.097 27 N HN 0.278 nan 8.380 nan 0.000 0.558 28 V N 0.670 120.562 119.914 -0.036 0.000 2.488 28 V HA 0.548 4.668 4.120 0.001 0.000 0.277 28 V C 0.999 177.055 176.094 -0.064 0.000 1.046 28 V CA -0.090 62.168 62.300 -0.070 0.000 0.986 28 V CB 1.171 32.865 31.823 -0.216 0.000 0.989 28 V HN 0.330 nan 8.190 nan 0.000 0.475 29 A N 5.503 128.310 122.820 -0.023 0.000 2.401 29 A HA 0.643 4.964 4.320 0.001 0.000 0.259 29 A C -0.399 177.168 177.584 -0.029 0.000 1.103 29 A CA -0.255 51.770 52.037 -0.021 0.000 0.789 29 A CB 0.547 19.589 19.000 0.070 0.000 1.035 29 A HN 0.709 nan 8.150 nan 0.000 0.491 30 V N 4.659 124.497 119.914 -0.126 0.000 2.525 30 V HA 0.354 4.475 4.120 0.001 0.000 0.299 30 V C -0.620 175.308 176.094 -0.278 0.000 1.034 30 V CA -0.553 61.677 62.300 -0.117 0.000 0.863 30 V CB 1.500 33.245 31.823 -0.131 0.000 0.999 30 V HN 0.957 nan 8.190 nan 0.000 0.423 31 H N 3.173 122.174 119.070 -0.115 0.000 2.505 31 H HA 0.626 5.183 4.556 0.001 0.000 0.338 31 H C -1.023 174.120 175.328 -0.309 0.000 1.057 31 H CA -0.531 55.372 56.048 -0.241 0.000 1.202 31 H CB 2.546 32.181 29.762 -0.212 0.000 1.466 31 H HN 0.403 nan 8.280 nan 0.000 0.499 32 V N 4.662 124.388 119.914 -0.312 0.000 2.513 32 V HA 0.346 4.467 4.120 0.001 0.000 0.299 32 V C -0.479 175.399 176.094 -0.360 0.000 1.035 32 V CA -0.597 61.617 62.300 -0.143 0.000 0.889 32 V CB 1.136 33.013 31.823 0.091 0.000 0.988 32 V HN 0.492 nan 8.190 nan 0.000 0.440 33 F N 2.551 122.576 119.950 0.125 0.000 2.577 33 F HA 0.721 5.249 4.527 0.001 0.000 0.318 33 F C 0.149 176.044 175.800 0.158 0.000 1.065 33 F CA -0.791 57.313 58.000 0.173 0.000 0.929 33 F CB 1.972 41.008 39.000 0.061 0.000 1.237 33 F HN 0.303 nan 8.300 nan 0.000 0.468 34 R N 1.785 122.482 120.500 0.329 0.000 2.599 34 R HA 0.388 4.729 4.340 0.001 0.000 0.295 34 R C -0.968 175.332 176.300 -0.001 0.000 0.963 34 R CA -0.921 55.091 56.100 -0.146 0.000 0.883 34 R CB 1.531 31.581 30.300 -0.417 0.000 1.171 34 R HN 0.694 nan 8.270 nan 0.000 0.450 35 K N 2.529 122.772 120.400 -0.262 0.000 2.379 35 K HA 0.207 4.527 4.320 0.001 0.000 0.284 35 K C -0.524 175.876 176.600 -0.334 0.000 1.044 35 K CA -0.006 55.953 56.287 -0.546 0.000 0.974 35 K CB 0.955 32.996 32.500 -0.765 0.000 0.962 35 K HN 0.652 nan 8.250 nan 0.000 0.474 36 A N 3.279 125.937 122.820 -0.269 0.000 2.257 36 A HA 0.453 4.773 4.320 0.001 0.000 0.289 36 A C 1.148 178.628 177.584 -0.173 0.000 1.095 36 A CA 0.277 52.217 52.037 -0.162 0.000 0.836 36 A CB 0.588 19.535 19.000 -0.089 0.000 1.111 36 A HN 0.916 nan 8.150 nan 0.000 0.497 37 A N 0.102 122.852 122.820 -0.116 0.000 2.032 37 A HA -0.159 4.161 4.320 0.001 0.000 0.221 37 A C 1.170 178.693 177.584 -0.102 0.000 1.165 37 A CA 2.192 54.170 52.037 -0.098 0.000 0.645 37 A CB -0.648 18.314 19.000 -0.064 0.000 0.807 37 A HN 0.863 nan 8.150 nan 0.000 0.453 38 D N -2.511 117.826 120.400 -0.105 0.000 2.358 38 D HA 0.096 4.737 4.640 0.001 0.000 0.224 38 D C 0.219 176.437 176.300 -0.138 0.000 1.123 38 D CA 0.403 54.343 54.000 -0.100 0.000 0.833 38 D CB -0.206 40.551 40.800 -0.071 0.000 0.946 38 D HN 0.273 nan 8.370 nan 0.000 0.505 39 D N -0.186 120.096 120.400 -0.196 0.000 3.090 39 D HA -0.161 4.480 4.640 0.001 0.000 0.215 39 D C -0.457 175.635 176.300 -0.347 0.000 1.140 39 D CA 1.381 55.216 54.000 -0.275 0.000 0.937 39 D CB -1.359 39.322 40.800 -0.197 0.000 1.108 39 D HN 0.545 nan 8.370 nan 0.000 0.420 40 T N -2.859 111.516 114.554 -0.298 0.000 2.943 40 T HA 0.596 4.947 4.350 0.001 0.000 0.284 40 T C 0.086 174.594 174.700 -0.320 0.000 1.015 40 T CA -0.703 61.238 62.100 -0.264 0.000 1.042 40 T CB 1.078 69.887 68.868 -0.097 0.000 1.055 40 T HN 0.184 nan 8.240 nan 0.000 0.500 41 W N 1.442 122.700 121.300 -0.071 0.000 2.342 41 W HA 0.428 5.088 4.660 0.001 0.000 0.310 41 W C 0.644 177.215 176.519 0.087 0.000 1.128 41 W CA -0.665 56.651 57.345 -0.049 0.000 1.322 41 W CB 0.502 29.822 29.460 -0.233 0.000 1.251 41 W HN 0.782 nan 8.180 nan 0.000 0.439 42 E N 5.203 125.630 120.200 0.378 0.000 2.216 42 E HA 0.303 4.654 4.350 0.001 0.000 0.279 42 E C -2.179 174.699 176.600 0.463 0.000 0.997 42 E CA -2.468 54.135 56.400 0.338 0.000 0.817 42 E CB 1.189 31.005 29.700 0.194 0.000 1.096 42 E HN 0.014 nan 8.360 nan 0.000 0.393 43 P HA -0.028 nan 4.420 nan 0.000 0.264 43 P C -1.033 176.367 177.300 0.168 0.000 1.193 43 P CA 0.429 63.627 63.100 0.164 0.000 0.763 43 P CB 0.305 32.072 31.700 0.113 0.000 0.810 44 F N 3.269 123.161 119.950 -0.096 0.000 2.531 44 F HA 0.589 5.117 4.527 0.001 0.000 0.273 44 F C 0.043 175.807 175.800 -0.060 0.000 0.960 44 F CA 0.517 58.513 58.000 -0.007 0.000 1.207 44 F CB 0.419 39.485 39.000 0.110 0.000 1.012 44 F HN 0.373 nan 8.300 nan 0.000 0.738 45 A N -0.196 122.576 122.820 -0.081 0.000 2.608 45 A HA 0.651 4.972 4.320 0.001 0.000 0.292 45 A C -1.164 176.296 177.584 -0.208 0.000 1.066 45 A CA 0.075 51.999 52.037 -0.187 0.000 0.676 45 A CB 0.713 19.603 19.000 -0.182 0.000 1.277 45 A HN 0.483 nan 8.150 nan 0.000 0.413 46 S N -0.418 115.140 115.700 -0.238 0.000 2.607 46 S HA 0.991 5.462 4.470 0.001 0.000 0.273 46 S C -0.183 174.261 174.600 -0.261 0.000 1.148 46 S CA -0.072 57.923 58.200 -0.342 0.000 0.833 46 S CB 1.416 64.292 63.200 -0.540 0.000 1.130 46 S HN 2.653 nan 8.310 nan 0.000 0.470 47 G N 0.365 108.996 108.800 -0.281 0.000 2.430 47 G HA2 0.561 4.521 3.960 0.001 0.000 0.300 47 G HA3 0.561 4.521 3.960 0.001 0.000 0.300 47 G C -2.313 172.481 174.900 -0.177 0.000 1.330 47 G CA -0.894 44.092 45.100 -0.189 0.000 0.813 47 G HN 0.743 nan 8.290 nan 0.000 0.487 48 K N 0.263 120.587 120.400 -0.126 0.000 2.371 48 K HA 0.629 4.949 4.320 0.001 0.000 0.251 48 K C 0.152 176.693 176.600 -0.099 0.000 0.934 48 K CA -0.629 55.598 56.287 -0.100 0.000 0.798 48 K CB 2.060 34.519 32.500 -0.069 0.000 1.204 48 K HN 0.812 nan 8.250 nan 0.000 0.427 49 T N -0.708 113.784 114.554 -0.103 0.000 2.926 49 T HA 0.096 4.446 4.350 0.001 0.000 0.307 49 T C 0.742 175.397 174.700 -0.076 0.000 1.059 49 T CA -0.670 61.364 62.100 -0.110 0.000 1.122 49 T CB 0.855 69.645 68.868 -0.130 0.000 0.972 49 T HN 0.561 nan 8.240 nan 0.000 0.545 50 S N 1.495 117.152 115.700 -0.072 0.000 2.632 50 S HA 0.188 4.658 4.470 0.001 0.000 0.267 50 S C 1.397 175.979 174.600 -0.029 0.000 1.193 50 S CA -0.388 57.790 58.200 -0.038 0.000 1.003 50 S CB 0.399 63.589 63.200 -0.017 0.000 1.073 50 S HN 0.880 nan 8.310 nan 0.000 0.553 51 E N 0.359 120.552 120.200 -0.012 0.000 2.265 51 E HA -0.134 4.216 4.350 0.001 0.000 0.196 51 E C 1.528 178.125 176.600 -0.006 0.000 0.996 51 E CA 1.355 57.752 56.400 -0.005 0.000 0.832 51 E CB -0.485 29.216 29.700 0.001 0.000 0.756 51 E HN 0.672 nan 8.360 nan 0.000 0.491 52 S N -0.360 115.336 115.700 -0.008 0.000 2.575 52 S HA 0.322 4.793 4.470 0.001 0.000 0.215 52 S C 1.536 176.117 174.600 -0.031 0.000 0.966 52 S CA 0.129 58.325 58.200 -0.006 0.000 0.911 52 S CB 0.395 63.605 63.200 0.017 0.000 0.780 52 S HN 0.517 nan 8.310 nan 0.000 0.514 53 G N 0.686 109.454 108.800 -0.053 0.000 2.143 53 G HA2 -0.227 3.733 3.960 0.001 0.000 0.248 53 G HA3 -0.227 3.733 3.960 0.001 0.000 0.248 53 G C -0.331 174.496 174.900 -0.121 0.000 0.991 53 G CA 0.217 45.263 45.100 -0.089 0.000 0.689 53 G HN 0.626 nan 8.290 nan 0.000 0.522 54 E N -1.064 119.055 120.200 -0.136 0.000 2.221 54 E HA 0.732 5.082 4.350 0.001 0.000 0.268 54 E C -0.822 175.583 176.600 -0.324 0.000 0.933 54 E CA -1.101 55.145 56.400 -0.257 0.000 0.809 54 E CB 2.224 31.731 29.700 -0.322 0.000 1.190 54 E HN 0.168 nan 8.360 nan 0.000 0.406 55 L N 2.532 123.499 121.223 -0.427 0.000 2.404 55 L HA 0.379 4.720 4.340 0.001 0.000 0.272 55 L C -1.609 175.004 176.870 -0.430 0.000 0.980 55 L CA -0.235 54.403 54.840 -0.337 0.000 0.836 55 L CB 0.741 42.675 42.059 -0.208 0.000 1.238 55 L HN 0.599 nan 8.230 nan 0.000 0.408 56 H N 2.508 121.540 119.070 -0.063 0.000 2.797 56 H HA 0.756 5.313 4.556 0.001 0.000 0.362 56 H C 0.783 176.069 175.328 -0.070 0.000 1.183 56 H CA -0.483 55.528 56.048 -0.061 0.000 1.197 56 H CB 1.637 31.370 29.762 -0.048 0.000 1.835 56 H HN 0.727 nan 8.280 nan 0.000 0.567 57 G N 0.195 109.043 108.800 0.079 0.000 2.160 57 G HA2 -0.283 3.678 3.960 0.001 0.000 0.251 57 G HA3 -0.283 3.678 3.960 0.001 0.000 0.251 57 G C 0.753 175.621 174.900 -0.052 0.000 1.008 57 G CA 0.600 45.701 45.100 0.001 0.000 0.724 57 G HN 0.525 nan 8.290 nan 0.000 0.514 58 L N -1.177 120.001 121.223 -0.076 0.000 2.093 58 L HA 0.170 4.511 4.340 0.001 0.000 0.208 58 L C 1.665 178.447 176.870 -0.147 0.000 1.085 58 L CA 1.917 56.688 54.840 -0.115 0.000 0.755 58 L CB -0.073 41.919 42.059 -0.113 0.000 0.904 58 L HN 0.472 nan 8.230 nan 0.000 0.435 59 T N -2.127 112.351 114.554 -0.127 0.000 2.739 59 T HA 0.394 4.745 4.350 0.001 0.000 0.303 59 T C -0.840 173.835 174.700 -0.041 0.000 1.389 59 T CA -0.310 61.724 62.100 -0.109 0.000 1.001 59 T CB 1.667 70.504 68.868 -0.051 0.000 1.436 59 T HN 0.161 nan 8.240 nan 0.000 0.500 60 T N -1.095 113.475 114.554 0.028 0.000 2.940 60 T HA 0.506 4.856 4.350 0.001 0.000 0.288 60 T C 1.064 175.862 174.700 0.164 0.000 1.045 60 T CA -0.428 61.713 62.100 0.068 0.000 1.018 60 T CB 1.656 70.552 68.868 0.047 0.000 1.151 60 T HN 0.757 nan 8.240 nan 0.000 0.529 61 E N 0.253 120.543 120.200 0.150 0.000 2.085 61 E HA -0.249 4.101 4.350 0.001 0.000 0.194 61 E C 1.809 178.524 176.600 0.192 0.000 0.994 61 E CA 1.580 58.097 56.400 0.196 0.000 0.801 61 E CB -0.071 29.710 29.700 0.134 0.000 0.743 61 E HN 0.841 nan 8.360 nan 0.000 0.453 62 E N 0.467 120.751 120.200 0.141 0.000 2.058 62 E HA -0.273 4.077 4.350 0.001 0.000 0.194 62 E C 2.027 178.726 176.600 0.166 0.000 0.997 62 E CA 1.531 58.005 56.400 0.123 0.000 0.801 62 E CB -0.094 29.657 29.700 0.084 0.000 0.746 62 E HN 0.375 nan 8.360 nan 0.000 0.450 63 E N -0.789 119.534 120.200 0.205 0.000 2.371 63 E HA -0.116 4.234 4.350 0.001 0.000 0.194 63 E C 0.064 176.967 176.600 0.506 0.000 1.012 63 E CA -0.095 56.470 56.400 0.275 0.000 0.860 63 E CB 0.038 29.844 29.700 0.176 0.000 0.811 63 E HN 0.144 nan 8.360 nan 0.000 0.502 64 F N 3.208 123.324 119.950 0.276 0.000 2.626 64 F HA 0.155 4.682 4.527 0.000 0.000 0.353 64 F C 0.080 175.979 175.800 0.164 0.000 1.230 64 F CA -1.242 56.901 58.000 0.238 0.000 1.298 64 F CB -0.353 38.733 39.000 0.145 0.000 1.670 64 F HN -0.192 nan 8.300 nan 0.000 0.633 65 V N 1.074 121.084 119.914 0.161 0.000 3.403 65 V HA 0.375 4.495 4.120 0.001 0.000 0.305 65 V C 0.473 176.538 176.094 -0.049 0.000 1.060 65 V CA -1.059 61.263 62.300 0.038 0.000 1.053 65 V CB 0.781 32.658 31.823 0.090 0.000 1.198 65 V HN 0.521 nan 8.190 nan 0.000 0.447 66 E N 0.241 120.415 120.200 -0.045 0.000 2.442 66 E HA 0.471 4.822 4.350 0.001 0.000 0.262 66 E C 0.093 176.665 176.600 -0.046 0.000 1.004 66 E CA 0.747 57.116 56.400 -0.051 0.000 0.928 66 E CB 0.209 29.889 29.700 -0.034 0.000 0.937 66 E HN 1.345 nan 8.360 nan 0.000 0.446 67 G N 2.720 111.487 108.800 -0.054 0.000 2.320 67 G HA2 0.197 4.157 3.960 0.001 0.000 0.297 67 G HA3 0.197 4.157 3.960 0.001 0.000 0.297 67 G C -1.342 173.405 174.900 -0.255 0.000 1.344 67 G CA -0.908 44.059 45.100 -0.222 0.000 0.851 67 G HN 0.523 nan 8.290 nan 0.000 0.567 68 I N 0.869 121.211 120.570 -0.380 0.000 2.321 68 I HA 0.462 4.633 4.170 0.001 0.000 0.291 68 I C -0.833 175.066 176.117 -0.364 0.000 0.998 68 I CA -0.585 60.562 61.300 -0.255 0.000 1.227 68 I CB 1.146 39.063 38.000 -0.138 0.000 1.368 68 I HN 0.388 nan 8.210 nan 0.000 0.466 69 Y N 4.846 124.943 120.300 -0.338 0.000 2.509 69 Y HA 0.507 5.058 4.550 0.000 0.000 0.341 69 Y C -0.042 175.662 175.900 -0.327 0.000 1.038 69 Y CA -0.879 57.004 58.100 -0.361 0.000 1.089 69 Y CB 1.966 39.990 38.460 -0.725 0.000 1.241 69 Y HN 0.385 nan 8.280 nan 0.000 0.468 70 K N 1.757 122.114 120.400 -0.072 0.000 2.545 70 K HA 0.666 4.986 4.320 0.001 0.000 0.252 70 K C -2.138 174.475 176.600 0.021 0.000 0.948 70 K CA -0.538 55.619 56.287 -0.217 0.000 0.827 70 K CB 1.244 33.228 32.500 -0.861 0.000 1.128 70 K HN 0.518 nan 8.250 nan 0.000 0.429 71 V N 3.936 123.902 119.914 0.086 0.000 2.350 71 V HA 0.271 4.392 4.120 0.001 0.000 0.276 71 V C -0.367 175.736 176.094 0.015 0.000 1.028 71 V CA -0.606 61.748 62.300 0.091 0.000 0.860 71 V CB 1.120 33.024 31.823 0.136 0.000 0.990 71 V HN 0.817 nan 8.190 nan 0.000 0.453 72 E N 5.108 125.320 120.200 0.020 0.000 2.158 72 E HA 0.604 4.954 4.350 0.001 0.000 0.271 72 E C -1.213 175.368 176.600 -0.031 0.000 0.911 72 E CA -0.576 55.785 56.400 -0.065 0.000 0.767 72 E CB 1.352 31.006 29.700 -0.077 0.000 1.120 72 E HN 0.660 nan 8.360 nan 0.000 0.405 73 I N 3.578 124.105 120.570 -0.072 0.000 2.378 73 I HA 0.161 4.331 4.170 0.001 0.000 0.291 73 I C -0.329 175.784 176.117 -0.007 0.000 0.992 73 I CA -0.827 60.437 61.300 -0.059 0.000 1.154 73 I CB 1.558 39.479 38.000 -0.131 0.000 1.315 73 I HN 0.527 nan 8.210 nan 0.000 0.448 74 D N 4.597 125.015 120.400 0.030 0.000 2.508 74 D HA 0.020 4.660 4.640 0.001 0.000 0.224 74 D C 1.396 177.731 176.300 0.059 0.000 1.171 74 D CA -0.086 53.962 54.000 0.079 0.000 1.006 74 D CB 0.592 41.451 40.800 0.098 0.000 1.073 74 D HN 0.681 nan 8.370 nan 0.000 0.513 75 T N 0.016 114.614 114.554 0.072 0.000 2.942 75 T HA -0.109 4.241 4.350 0.001 0.000 0.265 75 T C 1.778 176.617 174.700 0.232 0.000 1.062 75 T CA 0.606 62.764 62.100 0.095 0.000 1.139 75 T CB -0.014 68.934 68.868 0.133 0.000 0.883 75 T HN 0.256 nan 8.240 nan 0.000 0.468 76 K N 1.112 121.640 120.400 0.214 0.000 2.032 76 K HA -0.102 4.219 4.320 0.001 0.000 0.209 76 K C 2.560 179.269 176.600 0.181 0.000 1.048 76 K CA 1.630 58.046 56.287 0.215 0.000 0.927 76 K CB -0.374 32.195 32.500 0.114 0.000 0.712 76 K HN 0.352 nan 8.250 nan 0.000 0.441 77 S N 0.063 115.838 115.700 0.125 0.000 2.382 77 S HA -0.180 4.291 4.470 0.001 0.000 0.228 77 S C 1.589 176.227 174.600 0.063 0.000 1.027 77 S CA 1.321 59.573 58.200 0.086 0.000 0.991 77 S CB -0.489 62.754 63.200 0.071 0.000 0.823 77 S HN 0.420 nan 8.310 nan 0.000 0.469 78 Y N 0.936 121.185 120.300 -0.086 0.000 2.097 78 Y HA -0.239 4.311 4.550 0.001 0.000 0.282 78 Y C 1.937 177.705 175.900 -0.220 0.000 1.152 78 Y CA 1.559 59.519 58.100 -0.234 0.000 1.136 78 Y CB -0.585 37.619 38.460 -0.427 0.000 0.975 78 Y HN 0.283 nan 8.280 nan 0.000 0.498 79 W N 0.820 122.158 121.300 0.062 0.000 2.358 79 W HA -0.138 4.523 4.660 0.001 0.000 0.303 79 W C 2.424 178.909 176.519 -0.058 0.000 1.208 79 W CA 1.181 58.519 57.345 -0.012 0.000 1.274 79 W CB -0.255 29.264 29.460 0.098 0.000 1.138 79 W HN -0.133 nan 8.180 nan 0.000 0.515 80 K N 0.187 120.706 120.400 0.199 0.000 2.103 80 K HA -0.160 4.161 4.320 0.001 0.000 0.207 80 K C 2.133 178.754 176.600 0.035 0.000 1.048 80 K CA 1.459 57.809 56.287 0.105 0.000 0.930 80 K CB -0.610 31.938 32.500 0.080 0.000 0.716 80 K HN 0.167 nan 8.250 nan 0.000 0.444 81 A N 0.681 123.483 122.820 -0.031 0.000 2.067 81 A HA -0.086 4.234 4.320 0.001 0.000 0.219 81 A C 1.812 179.343 177.584 -0.090 0.000 1.158 81 A CA 1.090 53.082 52.037 -0.075 0.000 0.661 81 A CB -0.137 18.791 19.000 -0.120 0.000 0.801 81 A HN 0.105 nan 8.150 nan 0.000 0.452 82 L N -1.725 119.443 121.223 -0.092 0.000 2.567 82 L HA 0.297 4.638 4.340 0.001 0.000 0.225 82 L C 1.675 178.570 176.870 0.042 0.000 1.119 82 L CA 1.216 56.031 54.840 -0.043 0.000 0.871 82 L CB 0.057 42.099 42.059 -0.029 0.000 1.036 82 L HN 0.556 nan 8.230 nan 0.000 0.459 83 G N -0.505 108.329 108.800 0.057 0.000 2.163 83 G HA2 -0.213 3.747 3.960 0.001 0.000 0.213 83 G HA3 -0.213 3.747 3.960 0.001 0.000 0.213 83 G C 0.242 175.191 174.900 0.081 0.000 0.991 83 G CA -0.199 44.937 45.100 0.059 0.000 0.653 83 G HN 0.208 nan 8.290 nan 0.000 0.518 84 I N 1.414 122.060 120.570 0.128 0.000 2.404 84 I HA 0.516 4.687 4.170 0.001 0.000 0.293 84 I C 0.397 176.582 176.117 0.114 0.000 0.992 84 I CA -0.760 60.610 61.300 0.117 0.000 1.149 84 I CB 2.057 40.138 38.000 0.135 0.000 1.315 84 I HN 0.087 nan 8.210 nan 0.000 0.446 85 S N 8.139 123.880 115.700 0.068 0.000 2.415 85 S HA 0.418 4.888 4.470 0.001 0.000 0.313 85 S C -1.981 172.609 174.600 -0.017 0.000 1.067 85 S CA -1.345 56.884 58.200 0.047 0.000 1.099 85 S CB 0.160 63.387 63.200 0.045 0.000 0.991 85 S HN 0.387 nan 8.310 nan 0.000 0.491 86 P HA 0.222 nan 4.420 nan 0.000 0.278 86 P C 0.503 177.603 177.300 -0.334 0.000 1.266 86 P CA -0.651 62.300 63.100 -0.248 0.000 0.807 86 P CB 0.575 32.225 31.700 -0.082 0.000 1.094 87 F N 0.506 119.976 119.950 -0.800 0.000 2.118 87 F HA 0.012 4.540 4.527 0.001 0.000 0.293 87 F C 1.065 176.570 175.800 -0.492 0.000 1.102 87 F CA 1.054 58.575 58.000 -0.799 0.000 1.247 87 F CB -0.794 37.534 39.000 -1.120 0.000 1.017 87 F HN 0.306 nan 8.300 nan 0.000 0.475 88 H N 0.341 119.353 119.070 -0.097 0.000 2.562 88 H HA 0.154 4.711 4.556 0.001 0.000 0.352 88 H C 1.252 176.496 175.328 -0.139 0.000 1.125 88 H CA -0.132 55.850 56.048 -0.109 0.000 1.379 88 H CB 0.704 30.570 29.762 0.174 0.000 1.464 88 H HN 0.053 nan 8.280 nan 0.000 0.563 89 E N 1.500 121.616 120.200 -0.141 0.000 2.107 89 E HA -0.062 4.289 4.350 0.001 0.000 0.191 89 E C 0.322 176.836 176.600 -0.143 0.000 0.982 89 E CA 1.141 57.403 56.400 -0.230 0.000 0.809 89 E CB 0.171 29.592 29.700 -0.465 0.000 0.756 89 E HN 0.786 nan 8.360 nan 0.000 0.459 90 H N -3.388 115.719 119.070 0.061 0.000 2.917 90 H HA 0.644 5.200 4.556 0.001 0.000 0.299 90 H C -1.354 173.908 175.328 -0.109 0.000 1.418 90 H CA -0.896 55.146 56.048 -0.010 0.000 1.138 90 H CB 0.951 30.697 29.762 -0.028 0.000 1.830 90 H HN -0.045 nan 8.280 nan 0.000 0.514 91 A N 1.030 123.817 122.820 -0.054 0.000 2.288 91 A HA 0.472 4.792 4.320 0.001 0.000 0.320 91 A C -0.484 177.018 177.584 -0.135 0.000 1.217 91 A CA -0.598 51.168 52.037 -0.452 0.000 0.840 91 A CB 1.063 19.512 19.000 -0.917 0.000 1.179 91 A HN 0.618 nan 8.150 nan 0.000 0.504 92 E N 1.147 121.338 120.200 -0.015 0.000 2.222 92 E HA 0.547 4.898 4.350 0.001 0.000 0.267 92 E C -1.534 175.096 176.600 0.049 0.000 0.884 92 E CA -0.671 55.721 56.400 -0.014 0.000 0.764 92 E CB 2.458 32.146 29.700 -0.020 0.000 1.169 92 E HN 0.381 nan 8.360 nan 0.000 0.413 93 V N 3.504 123.452 119.914 0.056 0.000 2.443 93 V HA 0.304 4.424 4.120 0.001 0.000 0.293 93 V C -0.549 175.680 176.094 0.225 0.000 1.021 93 V CA -0.757 61.631 62.300 0.146 0.000 0.848 93 V CB 1.654 33.563 31.823 0.143 0.000 0.998 93 V HN 0.394 nan 8.190 nan 0.000 0.424 94 V N 6.555 126.607 119.914 0.231 0.000 2.448 94 V HA 0.748 4.869 4.120 0.001 0.000 0.295 94 V C -0.539 175.769 176.094 0.358 0.000 1.025 94 V CA -0.549 61.883 62.300 0.220 0.000 0.859 94 V CB 1.277 33.182 31.823 0.137 0.000 0.988 94 V HN 0.819 nan 8.190 nan 0.000 0.431 95 F N 0.824 120.842 119.950 0.113 0.000 2.693 95 F HA 0.723 5.251 4.527 0.001 0.000 0.309 95 F C -0.385 175.473 175.800 0.098 0.000 1.129 95 F CA -0.972 57.081 58.000 0.087 0.000 0.948 95 F CB 1.094 40.120 39.000 0.043 0.000 1.315 95 F HN 0.255 nan 8.300 nan 0.000 0.447 96 T N 2.162 116.816 114.554 0.168 0.000 2.832 96 T HA 0.694 5.044 4.350 0.001 0.000 0.296 96 T C -0.138 174.641 174.700 0.132 0.000 0.968 96 T CA 0.086 62.228 62.100 0.069 0.000 1.107 96 T CB 0.956 69.868 68.868 0.074 0.000 0.916 96 T HN 0.935 nan 8.240 nan 0.000 0.517 97 A N 3.420 126.241 122.820 0.003 0.000 2.365 97 A HA 0.673 4.993 4.320 0.001 0.000 0.318 97 A C 0.525 178.067 177.584 -0.071 0.000 1.091 97 A CA -0.894 51.071 52.037 -0.120 0.000 0.763 97 A CB 0.494 19.150 19.000 -0.574 0.000 1.248 97 A HN 0.817 nan 8.150 nan 0.000 0.442 98 N N 0.987 119.732 118.700 0.074 0.000 2.725 98 N HA -0.161 4.579 4.740 0.001 0.000 0.249 98 N C 0.169 175.696 175.510 0.028 0.000 1.103 98 N CA 1.277 54.352 53.050 0.042 0.000 0.707 98 N CB -0.686 37.728 38.487 -0.123 0.000 1.043 98 N HN 0.936 nan 8.380 nan 0.000 0.553 99 D N -1.262 119.169 120.400 0.052 0.000 2.349 99 D HA 0.036 4.677 4.640 0.001 0.000 0.224 99 D C 0.158 176.477 176.300 0.031 0.000 1.029 99 D CA 0.285 54.303 54.000 0.031 0.000 0.879 99 D CB 0.035 40.855 40.800 0.033 0.000 0.906 99 D HN 0.152 nan 8.370 nan 0.000 0.528 100 S N -0.508 115.215 115.700 0.038 0.000 3.073 100 S HA 0.555 5.025 4.470 0.001 0.000 0.252 100 S C 0.431 175.046 174.600 0.025 0.000 0.953 100 S CA -0.271 57.947 58.200 0.029 0.000 1.105 100 S CB 1.277 64.495 63.200 0.031 0.000 1.070 100 S HN 0.717 nan 8.310 nan 0.000 0.574 101 G N 2.469 111.284 108.800 0.025 0.000 2.555 101 G HA2 0.009 3.970 3.960 0.001 0.000 0.686 101 G HA3 0.009 3.970 3.960 0.001 0.000 0.686 101 G C -3.543 171.375 174.900 0.030 0.000 1.275 101 G CA -1.320 43.793 45.100 0.022 0.000 0.871 101 G HN 0.073 nan 8.290 nan 0.000 0.603 102 P HA 0.380 nan 4.420 nan 0.000 0.264 102 P C -0.139 177.182 177.300 0.036 0.000 1.193 102 P CA 0.142 63.272 63.100 0.051 0.000 0.763 102 P CB 0.546 32.282 31.700 0.060 0.000 0.810 103 R N 2.641 123.172 120.500 0.052 0.000 2.888 103 R HA 0.518 4.858 4.340 0.001 0.000 0.264 103 R C 0.017 176.254 176.300 -0.104 0.000 1.045 103 R CA -0.963 55.063 56.100 -0.123 0.000 0.962 103 R CB 1.740 31.825 30.300 -0.359 0.000 1.210 103 R HN 0.451 nan 8.270 nan 0.000 0.479 104 R N 1.224 121.591 120.500 -0.222 0.000 2.393 104 R HA 0.417 4.758 4.340 0.001 0.000 0.310 104 R C -0.836 175.297 176.300 -0.278 0.000 0.968 104 R CA -0.543 55.504 56.100 -0.088 0.000 0.867 104 R CB 1.138 31.422 30.300 -0.027 0.000 1.124 104 R HN 0.454 nan 8.270 nan 0.000 0.450 105 Y N 0.497 120.842 120.300 0.075 0.000 2.341 105 Y HA 0.271 4.821 4.550 0.000 0.000 0.338 105 Y C 0.258 176.132 175.900 -0.043 0.000 0.965 105 Y CA -0.599 57.504 58.100 0.004 0.000 1.108 105 Y CB 2.369 40.843 38.460 0.024 0.000 1.180 105 Y HN 0.394 nan 8.280 nan 0.000 0.458 106 T N 5.311 119.895 114.554 0.050 0.000 2.770 106 T HA 0.488 4.839 4.350 0.001 0.000 0.283 106 T C -0.430 174.252 174.700 -0.030 0.000 0.988 106 T CA -0.543 61.560 62.100 0.006 0.000 0.957 106 T CB 0.432 69.295 68.868 -0.008 0.000 0.930 106 T HN 0.287 nan 8.240 nan 0.000 0.443 107 I N 3.361 123.901 120.570 -0.050 0.000 2.328 107 I HA 0.533 4.703 4.170 0.001 0.000 0.287 107 I C 0.329 176.413 176.117 -0.056 0.000 1.012 107 I CA -0.849 60.407 61.300 -0.074 0.000 1.195 107 I CB 0.632 38.579 38.000 -0.088 0.000 1.350 107 I HN 0.646 nan 8.210 nan 0.000 0.464 108 A N 5.321 128.116 122.820 -0.042 0.000 2.303 108 A HA 0.824 5.144 4.320 0.001 0.000 0.320 108 A C -0.137 177.437 177.584 -0.016 0.000 1.192 108 A CA -0.370 51.647 52.037 -0.033 0.000 0.821 108 A CB 0.896 19.883 19.000 -0.021 0.000 1.188 108 A HN 0.656 nan 8.150 nan 0.000 0.492 109 T N 2.496 117.035 114.554 -0.025 0.000 2.881 109 T HA 0.501 4.852 4.350 0.001 0.000 0.290 109 T C -1.059 173.646 174.700 0.009 0.000 1.000 109 T CA -0.296 61.806 62.100 0.002 0.000 0.978 109 T CB 1.232 70.072 68.868 -0.046 0.000 0.997 109 T HN 0.598 nan 8.240 nan 0.000 0.443 110 L N 4.423 125.687 121.223 0.069 0.000 2.287 110 L HA 0.648 4.988 4.340 0.001 0.000 0.287 110 L C -1.310 175.659 176.870 0.164 0.000 1.022 110 L CA -0.555 54.337 54.840 0.086 0.000 0.814 110 L CB 0.573 42.685 42.059 0.088 0.000 1.217 110 L HN 0.589 nan 8.230 nan 0.000 0.420 111 L N 4.373 125.707 121.223 0.185 0.000 2.317 111 L HA 0.680 5.021 4.340 0.001 0.000 0.281 111 L C -0.044 177.163 176.870 0.562 0.000 1.024 111 L CA -0.395 54.670 54.840 0.375 0.000 0.810 111 L CB 1.698 43.940 42.059 0.305 0.000 1.240 111 L HN 0.636 nan 8.230 nan 0.000 0.427 112 S N 1.624 117.625 115.700 0.502 0.000 2.632 112 S HA 0.443 4.914 4.470 0.001 0.000 0.289 112 S C -2.053 172.493 174.600 -0.091 0.000 1.115 112 S CA -0.979 57.362 58.200 0.236 0.000 0.889 112 S CB 2.385 65.666 63.200 0.136 0.000 1.116 112 S HN 0.366 nan 8.310 nan 0.000 0.486 113 P HA -0.073 nan 4.420 nan 0.000 0.216 113 P C 0.088 177.265 177.300 -0.206 0.000 1.153 113 P CA 1.423 64.080 63.100 -0.738 0.000 0.858 113 P CB 0.051 31.433 31.700 -0.531 0.000 0.789 114 Y N -1.937 118.308 120.300 -0.093 0.000 2.584 114 Y HA 0.464 5.015 4.550 0.001 0.000 0.254 114 Y C 0.708 176.684 175.900 0.128 0.000 1.177 114 Y CA -0.088 58.006 58.100 -0.011 0.000 1.216 114 Y CB 0.546 38.912 38.460 -0.157 0.000 1.172 114 Y HN -0.160 nan 8.280 nan 0.000 0.529 115 S N -0.014 115.876 115.700 0.317 0.000 2.547 115 S HA 0.652 5.123 4.470 0.001 0.000 0.270 115 S C -1.886 172.859 174.600 0.241 0.000 1.150 115 S CA -0.523 57.809 58.200 0.220 0.000 0.850 115 S CB 0.832 64.096 63.200 0.107 0.000 1.118 115 S HN 0.177 nan 8.310 nan 0.000 0.461 116 Y N -0.133 120.204 120.300 0.061 0.000 2.571 116 Y HA 0.829 5.380 4.550 0.001 0.000 0.341 116 Y C -0.690 175.220 175.900 0.017 0.000 1.076 116 Y CA -0.914 57.209 58.100 0.038 0.000 1.029 116 Y CB 1.218 39.681 38.460 0.004 0.000 1.308 116 Y HN 0.529 nan 8.280 nan 0.000 0.461 117 S N 1.503 117.326 115.700 0.205 0.000 2.500 117 S HA 0.720 5.191 4.470 0.001 0.000 0.301 117 S C -1.300 173.404 174.600 0.174 0.000 1.092 117 S CA -0.281 57.989 58.200 0.116 0.000 1.030 117 S CB 1.552 64.793 63.200 0.068 0.000 1.031 117 S HN 0.991 nan 8.310 nan 0.000 0.483 118 T N 2.740 117.382 114.554 0.145 0.000 2.886 118 T HA 0.657 5.007 4.350 0.001 0.000 0.292 118 T C -0.950 173.783 174.700 0.055 0.000 1.012 118 T CA -0.263 61.903 62.100 0.110 0.000 0.982 118 T CB 1.676 70.635 68.868 0.152 0.000 1.018 118 T HN 0.644 nan 8.240 nan 0.000 0.451 119 T N 2.198 116.767 114.554 0.025 0.000 2.906 119 T HA 0.803 5.153 4.350 0.001 0.000 0.295 119 T C -1.284 173.403 174.700 -0.021 0.000 1.075 119 T CA -0.395 61.708 62.100 0.006 0.000 1.005 119 T CB 1.316 70.188 68.868 0.007 0.000 1.136 119 T HN 0.889 nan 8.240 nan 0.000 0.498 120 A N 2.355 125.156 122.820 -0.030 0.000 2.350 120 A HA 0.789 5.110 4.320 0.001 0.000 0.324 120 A C -1.068 176.496 177.584 -0.032 0.000 1.118 120 A CA -0.550 51.457 52.037 -0.051 0.000 0.783 120 A CB 1.385 20.335 19.000 -0.083 0.000 1.236 120 A HN 0.696 nan 8.150 nan 0.000 0.457 121 V N 2.674 122.567 119.914 -0.035 0.000 2.409 121 V HA 0.457 4.577 4.120 0.001 0.000 0.291 121 V C -0.508 175.538 176.094 -0.079 0.000 1.020 121 V CA -0.489 61.786 62.300 -0.042 0.000 0.848 121 V CB 1.359 33.161 31.823 -0.034 0.000 0.990 121 V HN 0.632 nan 8.190 nan 0.000 0.430 122 V N 4.479 124.328 119.914 -0.108 0.000 2.409 122 V HA 0.724 4.844 4.120 0.001 0.000 0.291 122 V C 0.238 176.223 176.094 -0.182 0.000 1.020 122 V CA -0.217 61.946 62.300 -0.229 0.000 0.848 122 V CB 1.963 33.652 31.823 -0.224 0.000 0.990 122 V HN 1.022 nan 8.190 nan 0.000 0.430 123 T N 1.261 115.691 114.554 -0.207 0.000 2.906 123 T HA 0.476 4.826 4.350 0.001 0.000 0.295 123 T C -0.676 173.946 174.700 -0.130 0.000 1.075 123 T CA -0.816 61.207 62.100 -0.128 0.000 1.005 123 T CB 2.027 70.847 68.868 -0.079 0.000 1.136 123 T HN 0.411 nan 8.240 nan 0.000 0.498 124 N N 2.822 121.474 118.700 -0.081 0.000 2.462 124 N HA 0.414 5.154 4.740 0.001 0.000 0.242 124 N C -2.482 173.007 175.510 -0.035 0.000 1.010 124 N CA -1.432 51.584 53.050 -0.056 0.000 0.939 124 N CB 0.235 38.697 38.487 -0.041 0.000 1.127 124 N HN 0.528 nan 8.380 nan 0.000 0.509 125 P HA -0.068 nan 4.420 nan 0.000 0.263 125 P C -0.256 177.040 177.300 -0.007 0.000 1.145 125 P CA 0.703 63.798 63.100 -0.009 0.000 0.755 125 P CB 0.205 31.909 31.700 0.007 0.000 0.746 126 K N 0.000 120.396 120.400 -0.006 0.000 2.780 126 K HA 0.000 4.320 4.320 0.001 0.000 0.191 126 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 126 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543