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 2hhz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELKDIXHILE DXKVGVFATL DEYGNPHARH AHITAANEEG IFFXTSPETH DATA SEQUENCE FYDQLXGDQR VAXTAISEEG YLIQVVRVEG TARPVENDYL KTVFADNPYY DATA SEQUENCE QHIYKXXXXX TXQVFQIYAG HGFYHSLTQG HKYIFSIGXX XXXEVRAL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.497 176.600 -0.172 0.000 1.382 2 E CA 0.000 56.336 56.400 -0.106 0.000 0.976 2 E CB 0.000 29.661 29.700 -0.064 0.000 0.812 3 L N 1.219 122.360 121.223 -0.137 0.000 2.083 3 L HA -0.118 4.222 4.340 0.000 0.000 0.209 3 L C 2.291 179.045 176.870 -0.193 0.000 1.083 3 L CA 2.364 57.082 54.840 -0.203 0.000 0.752 3 L CB -0.488 41.505 42.059 -0.111 0.000 0.899 3 L HN 0.564 nan 8.230 nan 0.000 0.433 4 K N -0.425 119.903 120.400 -0.120 0.000 2.089 4 K HA -0.231 4.089 4.320 0.000 0.000 0.210 4 K C 1.739 178.283 176.600 -0.094 0.000 1.048 4 K CA 1.875 58.109 56.287 -0.089 0.000 0.926 4 K CB -1.251 31.205 32.500 -0.074 0.000 0.714 4 K HN 0.658 nan 8.250 nan 0.000 0.448 5 D N -0.426 119.890 120.400 -0.140 0.000 2.137 5 D HA 0.117 4.757 4.640 0.000 0.000 0.202 5 D C 1.149 177.299 176.300 -0.250 0.000 0.970 5 D CA 0.588 54.501 54.000 -0.145 0.000 0.837 5 D CB -0.216 40.478 40.800 -0.178 0.000 0.981 5 D HN 0.254 nan 8.370 nan 0.000 0.475 9 I N 0.884 121.330 120.570 -0.206 0.000 2.163 9 I HA -0.218 3.952 4.170 0.000 0.000 0.243 9 I C 2.287 178.315 176.117 -0.148 0.000 1.085 9 I CA 1.661 62.820 61.300 -0.236 0.000 1.347 9 I CB -0.203 37.633 38.000 -0.273 0.000 1.044 9 I HN 0.255 nan 8.210 nan 0.000 0.408 10 L N 1.018 122.181 121.223 -0.100 0.000 2.017 10 L HA -0.242 4.098 4.340 0.000 0.000 0.208 10 L C 2.434 179.306 176.870 0.004 0.000 1.073 10 L CA 1.974 56.801 54.840 -0.022 0.000 0.745 10 L CB -0.814 41.250 42.059 0.008 0.000 0.894 10 L HN 0.247 nan 8.230 nan 0.000 0.432 11 E N -0.533 119.682 120.200 0.026 0.000 2.097 11 E HA -0.191 4.159 4.350 0.000 0.000 0.196 11 E C 0.391 176.995 176.600 0.007 0.000 1.000 11 E CA 1.052 57.496 56.400 0.073 0.000 0.804 11 E CB -0.052 29.750 29.700 0.170 0.000 0.740 11 E HN 0.576 nan 8.360 nan 0.000 0.454 15 V N 0.283 120.197 119.914 -0.000 0.000 2.808 15 V HA 0.865 4.985 4.120 0.000 0.000 0.308 15 V C -0.199 175.974 176.094 0.132 0.000 1.099 15 V CA -0.256 62.107 62.300 0.106 0.000 0.920 15 V CB 1.911 33.818 31.823 0.141 0.000 1.014 15 V HN 0.498 nan 8.190 nan 0.000 0.425 16 G N 1.899 110.817 108.800 0.197 0.000 2.658 16 G HA2 0.670 4.630 3.960 0.000 0.000 0.292 16 G HA3 0.670 4.630 3.960 0.000 0.000 0.292 16 G C -1.595 173.284 174.900 -0.034 0.000 1.320 16 G CA -0.673 44.421 45.100 -0.010 0.000 0.933 16 G HN 0.540 nan 8.290 nan 0.000 0.476 17 V N 0.677 120.430 119.914 -0.268 0.000 2.383 17 V HA 0.462 4.582 4.120 0.000 0.000 0.275 17 V C -0.963 174.883 176.094 -0.414 0.000 1.036 17 V CA -0.376 61.726 62.300 -0.329 0.000 0.889 17 V CB 0.661 32.244 31.823 -0.400 0.000 0.985 17 V HN 0.461 nan 8.190 nan 0.000 0.459 18 F N 3.274 123.048 119.950 -0.295 0.000 2.427 18 F HA 0.722 5.249 4.527 0.000 0.000 0.346 18 F C 0.518 176.179 175.800 -0.232 0.000 1.120 18 F CA -0.583 57.258 58.000 -0.265 0.000 1.033 18 F CB 1.633 40.439 39.000 -0.323 0.000 1.126 18 F HN 0.508 nan 8.300 nan 0.000 0.462 19 A N 2.553 125.364 122.820 -0.016 0.000 2.288 19 A HA 0.776 5.096 4.320 0.000 0.000 0.320 19 A C -0.104 177.524 177.584 0.074 0.000 1.217 19 A CA -0.349 51.687 52.037 -0.001 0.000 0.840 19 A CB 0.458 19.433 19.000 -0.042 0.000 1.179 19 A HN 0.768 nan 8.150 nan 0.000 0.504 20 T N -0.127 114.497 114.554 0.116 0.000 2.864 20 T HA 0.780 5.131 4.350 0.000 0.000 0.289 20 T C -0.535 174.264 174.700 0.166 0.000 1.082 20 T CA -0.787 61.407 62.100 0.157 0.000 1.009 20 T CB 0.900 69.909 68.868 0.236 0.000 1.234 20 T HN 0.445 nan 8.240 nan 0.000 0.526 21 L N 1.701 123.015 121.223 0.152 0.000 2.346 21 L HA 0.579 4.919 4.340 0.000 0.000 0.274 21 L C -0.197 176.773 176.870 0.166 0.000 1.007 21 L CA -1.154 53.781 54.840 0.159 0.000 0.818 21 L CB 1.724 43.838 42.059 0.091 0.000 1.284 21 L HN 0.884 nan 8.230 nan 0.000 0.424 22 D N 0.726 121.260 120.400 0.224 0.000 2.478 22 D HA 0.025 4.665 4.640 0.000 0.000 0.274 22 D C 0.824 177.131 176.300 0.012 0.000 1.234 22 D CA -0.477 53.590 54.000 0.112 0.000 1.069 22 D CB 0.441 41.347 40.800 0.177 0.000 1.113 22 D HN 0.607 nan 8.370 nan 0.000 0.571 23 E N -0.769 119.339 120.200 -0.154 0.000 2.418 23 E HA -0.183 4.167 4.350 0.000 0.000 0.197 23 E C 0.742 177.185 176.600 -0.261 0.000 1.026 23 E CA 0.847 57.093 56.400 -0.257 0.000 0.862 23 E CB -0.521 28.947 29.700 -0.387 0.000 0.799 23 E HN 0.583 nan 8.360 nan 0.000 0.518 24 Y N 0.371 120.702 120.300 0.053 0.000 2.457 24 Y HA 0.386 4.936 4.550 0.000 0.000 0.263 24 Y C 1.806 177.726 175.900 0.033 0.000 1.164 24 Y CA 0.061 58.184 58.100 0.039 0.000 1.274 24 Y CB 0.612 39.094 38.460 0.037 0.000 1.097 24 Y HN 0.218 nan 8.280 nan 0.000 0.523 25 G N 0.062 108.951 108.800 0.149 0.000 2.179 25 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 25 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 25 G C 0.036 174.986 174.900 0.083 0.000 0.977 25 G CA -0.072 45.087 45.100 0.099 0.000 0.641 25 G HN 0.287 nan 8.290 nan 0.000 0.533 26 N N 2.053 120.822 118.700 0.115 0.000 2.492 26 N HA 0.392 5.132 4.740 0.000 0.000 0.260 26 N C -2.208 173.249 175.510 -0.089 0.000 1.215 26 N CA -0.787 52.266 53.050 0.005 0.000 0.923 26 N CB 1.086 39.582 38.487 0.016 0.000 1.092 26 N HN 0.271 nan 8.380 nan 0.000 0.448 27 P HA 0.258 nan 4.420 nan 0.000 0.282 27 P C -0.921 176.106 177.300 -0.456 0.000 1.249 27 P CA 0.047 63.038 63.100 -0.183 0.000 0.806 27 P CB 1.181 32.809 31.700 -0.119 0.000 0.984 28 H N 0.278 119.346 119.070 -0.003 0.000 2.851 28 H HA 0.692 5.248 4.556 0.000 0.000 0.372 28 H C -0.872 174.424 175.328 -0.053 0.000 1.158 28 H CA -0.772 55.265 56.048 -0.019 0.000 1.159 28 H CB 2.667 32.431 29.762 0.002 0.000 1.757 28 H HN 0.554 nan 8.280 nan 0.000 0.546 29 A N 3.093 125.925 122.820 0.020 0.000 2.459 29 A HA 0.644 4.964 4.320 0.000 0.000 0.296 29 A C -0.774 176.732 177.584 -0.129 0.000 1.039 29 A CA -0.848 51.139 52.037 -0.083 0.000 0.698 29 A CB 2.344 21.284 19.000 -0.100 0.000 1.261 29 A HN 0.716 nan 8.150 nan 0.000 0.405 30 R N 1.968 122.335 120.500 -0.223 0.000 2.710 30 R HA 0.433 4.774 4.340 0.000 0.000 0.270 30 R C -1.664 174.501 176.300 -0.226 0.000 1.021 30 R CA -0.624 55.347 56.100 -0.215 0.000 0.889 30 R CB 0.082 30.262 30.300 -0.200 0.000 1.243 30 R HN 0.761 nan 8.270 nan 0.000 0.464 31 H N 0.195 119.247 119.070 -0.030 0.000 2.764 31 H HA 0.618 5.174 4.556 0.000 0.000 0.341 31 H C -0.164 175.203 175.328 0.065 0.000 1.072 31 H CA 1.164 57.239 56.048 0.045 0.000 1.444 31 H CB 1.154 30.945 29.762 0.049 0.000 1.458 31 H HN 0.832 nan 8.280 nan 0.000 0.572 32 A N 2.082 125.075 122.820 0.289 0.000 2.515 32 A HA 0.340 4.660 4.320 0.000 0.000 0.298 32 A C -1.238 176.541 177.584 0.324 0.000 1.059 32 A CA -0.810 51.369 52.037 0.237 0.000 0.698 32 A CB 0.752 19.775 19.000 0.038 0.000 1.289 32 A HN 0.872 nan 8.150 nan 0.000 0.404 33 H N 0.911 120.111 119.070 0.217 0.000 2.886 33 H HA 0.360 4.916 4.556 0.000 0.000 0.329 33 H C -0.233 175.269 175.328 0.289 0.000 1.044 33 H CA 0.569 56.750 56.048 0.222 0.000 1.456 33 H CB 0.178 30.041 29.762 0.168 0.000 1.464 33 H HN 0.461 nan 8.280 nan 0.000 0.573 34 I N 5.892 126.385 120.570 -0.128 0.000 2.329 34 I HA -0.042 4.128 4.170 0.000 0.000 0.295 34 I C 1.172 177.334 176.117 0.074 0.000 1.109 34 I CA -0.023 61.342 61.300 0.107 0.000 1.297 34 I CB 0.913 38.982 38.000 0.114 0.000 1.433 34 I HN 0.794 nan 8.210 nan 0.000 0.509 35 T N 4.611 119.380 114.554 0.358 0.000 2.821 35 T HA 0.072 4.422 4.350 0.000 0.000 0.267 35 T C 0.690 175.593 174.700 0.338 0.000 1.046 35 T CA 0.992 63.341 62.100 0.416 0.000 1.139 35 T CB 0.098 69.173 68.868 0.346 0.000 0.871 35 T HN 0.719 nan 8.240 nan 0.000 0.454 36 A N -0.296 122.743 122.820 0.364 0.000 2.608 36 A HA 0.802 5.122 4.320 0.000 0.000 0.292 36 A C -1.827 176.043 177.584 0.477 0.000 1.066 36 A CA -0.426 51.826 52.037 0.358 0.000 0.676 36 A CB 1.006 20.075 19.000 0.115 0.000 1.277 36 A HN 0.566 nan 8.150 nan 0.000 0.413 37 A N 1.316 124.365 122.820 0.382 0.000 2.465 37 A HA 0.793 5.113 4.320 0.000 0.000 0.292 37 A C -0.821 176.904 177.584 0.235 0.000 1.041 37 A CA 0.041 52.283 52.037 0.341 0.000 0.718 37 A CB 0.897 20.042 19.000 0.241 0.000 1.266 37 A HN 2.131 nan 8.150 nan 0.000 0.403 38 N N 0.353 119.181 118.700 0.214 0.000 3.364 38 N HA 0.287 5.028 4.740 0.000 0.000 0.294 38 N C 0.203 175.757 175.510 0.075 0.000 1.562 38 N CA -0.399 52.712 53.050 0.102 0.000 0.862 38 N CB 0.186 38.697 38.487 0.039 0.000 1.691 38 N HN 0.337 nan 8.380 nan 0.000 0.572 39 E N -0.678 119.537 120.200 0.025 0.000 2.267 39 E HA -0.143 4.207 4.350 0.000 0.000 0.197 39 E C 0.285 176.927 176.600 0.070 0.000 0.998 39 E CA 1.031 57.448 56.400 0.027 0.000 0.830 39 E CB -0.086 29.615 29.700 0.003 0.000 0.751 39 E HN 0.446 nan 8.360 nan 0.000 0.491 40 E N -0.118 120.144 120.200 0.103 0.000 2.385 40 E HA 0.112 4.462 4.350 0.000 0.000 0.194 40 E C 1.002 177.704 176.600 0.169 0.000 1.013 40 E CA 0.637 57.134 56.400 0.162 0.000 0.866 40 E CB 0.843 30.667 29.700 0.206 0.000 0.832 40 E HN 0.252 nan 8.360 nan 0.000 0.500 41 G N 0.361 109.252 108.800 0.151 0.000 2.325 41 G HA2 0.058 4.018 3.960 0.000 0.000 0.285 41 G HA3 0.058 4.018 3.960 0.000 0.000 0.285 41 G C -1.403 173.514 174.900 0.029 0.000 1.303 41 G CA -0.859 44.257 45.100 0.026 0.000 0.970 41 G HN 0.017 nan 8.290 nan 0.000 0.490 42 I N 0.503 121.033 120.570 -0.065 0.000 2.378 42 I HA 0.567 4.737 4.170 0.000 0.000 0.291 42 I C -0.857 175.291 176.117 0.053 0.000 0.992 42 I CA -0.544 60.847 61.300 0.152 0.000 1.154 42 I CB 1.424 39.590 38.000 0.277 0.000 1.315 42 I HN 0.285 nan 8.210 nan 0.000 0.448 43 F N 6.758 126.938 119.950 0.384 0.000 2.469 43 F HA 0.684 5.210 4.527 -0.000 0.000 0.332 43 F C -0.067 175.964 175.800 0.385 0.000 1.103 43 F CA -0.703 57.481 58.000 0.306 0.000 0.979 43 F CB 1.451 40.593 39.000 0.237 0.000 1.137 43 F HN 0.308 nan 8.300 nan 0.000 0.463 47 S N 1.583 117.360 115.700 0.130 0.000 2.565 47 S HA 0.778 5.248 4.470 0.000 0.000 0.290 47 S C -2.599 171.868 174.600 -0.222 0.000 1.150 47 S CA -1.408 56.788 58.200 -0.006 0.000 1.058 47 S CB 0.971 64.162 63.200 -0.015 0.000 1.032 47 S HN 0.535 nan 8.310 nan 0.000 0.510 48 P HA 0.194 nan 4.420 nan 0.000 0.269 48 P C 0.530 177.518 177.300 -0.519 0.000 1.205 48 P CA 1.826 64.243 63.100 -1.139 0.000 0.780 48 P CB -0.023 31.270 31.700 -0.679 0.000 0.858 49 E N -1.554 118.420 120.200 -0.377 0.000 2.971 49 E HA -0.218 4.132 4.350 0.000 0.000 0.278 49 E C 0.325 176.835 176.600 -0.151 0.000 1.009 49 E CA 1.631 57.936 56.400 -0.159 0.000 0.862 49 E CB -2.866 26.752 29.700 -0.137 0.000 1.436 49 E HN 0.738 nan 8.360 nan 0.000 0.434 50 T N -4.563 109.936 114.554 -0.092 0.000 2.952 50 T HA 0.620 4.970 4.350 0.000 0.000 0.286 50 T C 0.855 175.553 174.700 -0.003 0.000 1.024 50 T CA -0.104 61.936 62.100 -0.100 0.000 1.029 50 T CB 1.428 70.323 68.868 0.045 0.000 1.094 50 T HN 0.289 nan 8.240 nan 0.000 0.515 51 H N 0.292 119.427 119.070 0.109 0.000 2.389 51 H HA 0.004 4.560 4.556 0.000 0.000 0.299 51 H C 1.666 177.076 175.328 0.137 0.000 1.081 51 H CA 1.121 57.208 56.048 0.065 0.000 1.345 51 H CB -0.333 29.407 29.762 -0.036 0.000 1.393 51 H HN 0.608 nan 8.280 nan 0.000 0.520 52 F N 1.601 121.610 119.950 0.098 0.000 2.091 52 F HA -0.282 4.245 4.527 0.000 0.000 0.299 52 F C 2.544 178.351 175.800 0.012 0.000 1.103 52 F CA 1.245 59.264 58.000 0.033 0.000 1.228 52 F CB -1.083 37.933 39.000 0.027 0.000 0.984 52 F HN 0.076 nan 8.300 nan 0.000 0.477 53 Y N 1.167 121.465 120.300 -0.004 0.000 2.133 53 Y HA -0.201 4.349 4.550 0.000 0.000 0.287 53 Y C 2.313 178.207 175.900 -0.010 0.000 1.134 53 Y CA 2.174 60.215 58.100 -0.098 0.000 1.133 53 Y CB -0.790 37.685 38.460 0.026 0.000 0.987 53 Y HN 0.030 nan 8.280 nan 0.000 0.502 54 D N 0.117 120.671 120.400 0.256 0.000 2.116 54 D HA -0.233 4.407 4.640 0.000 0.000 0.193 54 D C 2.111 178.430 176.300 0.032 0.000 0.998 54 D CA 1.962 56.048 54.000 0.144 0.000 0.836 54 D CB -0.432 40.474 40.800 0.176 0.000 0.951 54 D HN 0.539 nan 8.370 nan 0.000 0.449 55 Q N -0.194 119.636 119.800 0.050 0.000 2.050 55 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 55 Q C 1.048 177.043 176.000 -0.007 0.000 0.980 55 Q CA 0.513 56.338 55.803 0.038 0.000 0.840 55 Q CB -0.028 28.766 28.738 0.093 0.000 0.898 55 Q HN 0.279 nan 8.270 nan 0.000 0.424 59 D N 0.052 120.462 120.400 0.016 0.000 2.738 59 D HA 0.245 4.885 4.640 0.000 0.000 0.218 59 D C 0.745 177.075 176.300 0.051 0.000 1.345 59 D CA -0.367 53.653 54.000 0.033 0.000 0.943 59 D CB 1.631 42.452 40.800 0.036 0.000 1.514 59 D HN 0.064 nan 8.370 nan 0.000 0.585 60 Q N 1.388 121.229 119.800 0.068 0.000 2.436 60 Q HA 0.042 4.382 4.340 0.000 0.000 0.209 60 Q C 0.257 176.313 176.000 0.094 0.000 0.965 60 Q CA 0.533 56.398 55.803 0.104 0.000 0.910 60 Q CB 0.401 29.224 28.738 0.142 0.000 0.980 60 Q HN 0.172 nan 8.270 nan 0.000 0.491 61 R N 0.766 121.307 120.500 0.068 0.000 2.449 61 R HA 0.225 4.565 4.340 0.000 0.000 0.296 61 R C -0.671 175.668 176.300 0.066 0.000 1.047 61 R CA 0.058 56.189 56.100 0.051 0.000 1.018 61 R CB 0.925 31.248 30.300 0.039 0.000 0.962 61 R HN -0.093 nan 8.270 nan 0.000 0.428 62 V N 1.968 121.915 119.914 0.055 0.000 2.971 62 V HA 0.781 4.901 4.120 0.000 0.000 0.309 62 V C -1.073 175.026 176.094 0.008 0.000 1.130 62 V CA -0.461 61.884 62.300 0.075 0.000 0.964 62 V CB 2.076 33.999 31.823 0.167 0.000 1.029 62 V HN 0.928 nan 8.190 nan 0.000 0.427 66 A N 2.474 125.253 122.820 -0.067 0.000 2.498 66 A HA 0.983 5.303 4.320 0.000 0.000 0.298 66 A C -1.214 176.380 177.584 0.017 0.000 1.075 66 A CA -1.036 50.985 52.037 -0.028 0.000 0.714 66 A CB 1.736 20.721 19.000 -0.024 0.000 1.299 66 A HN 1.506 nan 8.150 nan 0.000 0.407 67 I N 0.440 121.025 120.570 0.024 0.000 2.692 67 I HA 0.609 4.779 4.170 0.000 0.000 0.293 67 I C -0.978 175.149 176.117 0.016 0.000 1.200 67 I CA -0.102 61.211 61.300 0.022 0.000 1.036 67 I CB 2.128 40.139 38.000 0.019 0.000 1.258 67 I HN 0.618 nan 8.210 nan 0.000 0.421 68 S N 5.053 120.756 115.700 0.005 0.000 2.561 68 S HA 0.455 4.926 4.470 0.000 0.000 0.303 68 S C -0.265 174.323 174.600 -0.019 0.000 1.110 68 S CA -0.509 57.688 58.200 -0.005 0.000 1.034 68 S CB 1.244 64.438 63.200 -0.011 0.000 1.010 68 S HN 0.738 nan 8.310 nan 0.000 0.482 69 E N 2.456 122.647 120.200 -0.015 0.000 2.496 69 E HA 0.207 4.557 4.350 0.000 0.000 0.202 69 E C 0.430 177.023 176.600 -0.012 0.000 1.021 69 E CA -0.134 56.255 56.400 -0.019 0.000 1.015 69 E CB 0.319 30.013 29.700 -0.011 0.000 1.102 69 E HN 0.803 nan 8.360 nan 0.000 0.452 70 E N 1.323 121.514 120.200 -0.015 0.000 2.360 70 E HA 0.406 4.756 4.350 0.000 0.000 0.269 70 E C 0.862 177.453 176.600 -0.014 0.000 1.022 70 E CA 0.226 56.621 56.400 -0.008 0.000 0.887 70 E CB 0.021 29.715 29.700 -0.010 0.000 0.990 70 E HN 0.320 nan 8.360 nan 0.000 0.426 71 G N 0.719 109.531 108.800 0.021 0.000 2.575 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.267 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.267 71 G C 0.662 175.617 174.900 0.091 0.000 1.264 71 G CA 1.354 46.495 45.100 0.069 0.000 0.935 71 G HN 2.137 nan 8.290 nan 0.000 0.568 72 Y N -0.385 119.918 120.300 0.005 0.000 2.457 72 Y HA 0.752 5.304 4.550 0.004 0.000 0.263 72 Y C 0.953 176.853 175.900 -0.000 0.000 1.164 72 Y CA -0.596 57.505 58.100 0.002 0.000 1.274 72 Y CB 0.051 38.514 38.460 0.004 0.000 1.097 72 Y HN 0.409 nan 8.280 nan 0.000 0.523 73 L N 2.057 123.018 121.223 -0.436 0.000 2.360 73 L HA 0.412 4.752 4.340 0.000 0.000 0.271 73 L C -0.388 176.385 176.870 -0.162 0.000 1.057 73 L CA -1.060 53.567 54.840 -0.355 0.000 0.803 73 L CB 1.674 43.496 42.059 -0.395 0.000 1.207 73 L HN 0.033 nan 8.230 nan 0.000 0.445 74 I N 2.418 122.907 120.570 -0.136 0.000 2.382 74 I HA 0.351 4.521 4.170 0.000 0.000 0.285 74 I C -0.481 175.558 176.117 -0.130 0.000 1.007 74 I CA -0.282 60.953 61.300 -0.108 0.000 1.142 74 I CB 1.406 39.344 38.000 -0.104 0.000 1.289 74 I HN 0.658 nan 8.210 nan 0.000 0.453 75 Q N 4.734 124.487 119.800 -0.078 0.000 2.340 75 Q HA 0.654 4.994 4.340 0.000 0.000 0.268 75 Q C -1.139 174.852 176.000 -0.015 0.000 1.031 75 Q CA -0.632 55.143 55.803 -0.047 0.000 0.804 75 Q CB 3.547 32.331 28.738 0.078 0.000 1.286 75 Q HN 0.399 nan 8.270 nan 0.000 0.448 76 V N 2.855 122.744 119.914 -0.041 0.000 2.540 76 V HA 0.508 4.628 4.120 0.000 0.000 0.302 76 V C -0.626 175.529 176.094 0.101 0.000 1.035 76 V CA -0.718 61.604 62.300 0.037 0.000 0.873 76 V CB 1.994 33.855 31.823 0.064 0.000 0.992 76 V HN 0.504 nan 8.190 nan 0.000 0.428 77 V N 5.703 125.706 119.914 0.149 0.000 2.540 77 V HA 0.599 4.719 4.120 0.000 0.000 0.302 77 V C -0.198 175.995 176.094 0.166 0.000 1.035 77 V CA -0.761 61.666 62.300 0.213 0.000 0.873 77 V CB 2.077 34.034 31.823 0.222 0.000 0.992 77 V HN 0.826 nan 8.190 nan 0.000 0.428 78 R N 2.935 123.566 120.500 0.220 0.000 2.534 78 R HA 0.830 5.170 4.340 0.000 0.000 0.301 78 R C -1.561 174.757 176.300 0.029 0.000 0.961 78 R CA -0.598 55.566 56.100 0.107 0.000 0.871 78 R CB 2.443 32.826 30.300 0.137 0.000 1.170 78 R HN 0.510 nan 8.270 nan 0.000 0.446 79 V N 2.434 122.309 119.914 -0.066 0.000 2.735 79 V HA 0.357 4.477 4.120 0.000 0.000 0.310 79 V C -0.635 175.326 176.094 -0.221 0.000 1.061 79 V CA -0.825 61.389 62.300 -0.143 0.000 0.913 79 V CB 2.319 34.116 31.823 -0.043 0.000 1.005 79 V HN 0.749 nan 8.190 nan 0.000 0.428 80 E N 1.968 121.933 120.200 -0.392 0.000 2.199 80 E HA 0.750 5.100 4.350 0.000 0.000 0.265 80 E C 0.115 176.517 176.600 -0.330 0.000 0.882 80 E CA -0.238 55.950 56.400 -0.354 0.000 0.759 80 E CB 2.365 31.813 29.700 -0.421 0.000 1.148 80 E HN 0.932 nan 8.360 nan 0.000 0.412 81 G N 1.261 109.966 108.800 -0.159 0.000 2.529 81 G HA2 0.419 4.379 3.960 0.000 0.000 0.238 81 G HA3 0.419 4.379 3.960 0.000 0.000 0.238 81 G C -1.107 173.738 174.900 -0.091 0.000 1.207 81 G CA -0.444 44.579 45.100 -0.129 0.000 0.928 81 G HN 0.434 nan 8.290 nan 0.000 0.495 82 T N -1.803 112.645 114.554 -0.177 0.000 2.861 82 T HA 0.808 5.158 4.350 0.000 0.000 0.287 82 T C -0.319 174.348 174.700 -0.055 0.000 1.003 82 T CA 0.112 62.133 62.100 -0.131 0.000 0.977 82 T CB 1.782 70.530 68.868 -0.201 0.000 0.996 82 T HN 1.712 nan 8.240 nan 0.000 0.448 83 A N 3.171 126.111 122.820 0.201 0.000 2.340 83 A HA 0.936 5.256 4.320 0.000 0.000 0.331 83 A C 0.006 177.820 177.584 0.384 0.000 1.140 83 A CA -1.243 51.001 52.037 0.345 0.000 0.801 83 A CB 1.164 20.392 19.000 0.380 0.000 1.234 83 A HN 1.121 nan 8.150 nan 0.000 0.469 84 R N 1.497 122.184 120.500 0.312 0.000 2.771 84 R HA 0.719 5.059 4.340 0.000 0.000 0.274 84 R C -3.220 173.011 176.300 -0.116 0.000 0.987 84 R CA -1.922 54.224 56.100 0.077 0.000 0.908 84 R CB 2.006 32.182 30.300 -0.206 0.000 1.213 84 R HN 0.424 nan 8.270 nan 0.000 0.468 85 P HA 0.088 nan 4.420 nan 0.000 0.275 85 P C -0.443 176.595 177.300 -0.437 0.000 1.228 85 P CA -0.388 62.194 63.100 -0.864 0.000 0.786 85 P CB 1.409 32.605 31.700 -0.841 0.000 0.927 86 V N -0.772 118.940 119.914 -0.336 0.000 2.876 86 V HA 0.609 4.729 4.120 0.000 0.000 0.312 86 V C -0.331 175.743 176.094 -0.034 0.000 1.085 86 V CA -0.916 61.316 62.300 -0.112 0.000 0.945 86 V CB 2.320 34.197 31.823 0.090 0.000 1.017 86 V HN 0.307 nan 8.190 nan 0.000 0.428 87 E N 2.304 122.523 120.200 0.032 0.000 2.254 87 E HA 0.453 4.803 4.350 0.000 0.000 0.258 87 E C 0.494 177.175 176.600 0.136 0.000 1.033 87 E CA -0.880 55.552 56.400 0.053 0.000 0.893 87 E CB 1.007 30.718 29.700 0.019 0.000 1.204 87 E HN 0.751 nan 8.360 nan 0.000 0.425 88 N N 1.030 119.800 118.700 0.118 0.000 2.149 88 N HA -0.161 4.579 4.740 0.000 0.000 0.188 88 N C 0.911 176.469 175.510 0.081 0.000 1.019 88 N CA 0.987 54.127 53.050 0.149 0.000 0.857 88 N CB -0.154 38.364 38.487 0.053 0.000 0.997 88 N HN 0.386 nan 8.380 nan 0.000 0.426 89 D N -0.285 120.145 120.400 0.051 0.000 2.157 89 D HA -0.212 4.428 4.640 0.000 0.000 0.191 89 D C 1.787 178.138 176.300 0.084 0.000 1.004 89 D CA 1.102 55.125 54.000 0.039 0.000 0.854 89 D CB -0.381 40.445 40.800 0.043 0.000 0.936 89 D HN 0.392 nan 8.370 nan 0.000 0.446 90 Y N 0.666 120.986 120.300 0.032 0.000 2.206 90 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 90 Y C 2.170 178.125 175.900 0.091 0.000 1.123 90 Y CA 0.869 58.995 58.100 0.045 0.000 1.142 90 Y CB -0.418 38.066 38.460 0.040 0.000 1.006 90 Y HN -0.093 nan 8.280 nan 0.000 0.518 91 L N 0.487 121.755 121.223 0.075 0.000 2.081 91 L HA -0.281 4.059 4.340 0.000 0.000 0.212 91 L C 2.404 179.370 176.870 0.160 0.000 1.080 91 L CA 1.756 56.672 54.840 0.127 0.000 0.754 91 L CB -0.583 41.675 42.059 0.332 0.000 0.893 91 L HN 0.142 nan 8.230 nan 0.000 0.433 92 K N -0.380 120.116 120.400 0.160 0.000 2.103 92 K HA -0.184 4.136 4.320 0.000 0.000 0.207 92 K C 2.149 178.714 176.600 -0.058 0.000 1.048 92 K CA 1.956 58.282 56.287 0.065 0.000 0.930 92 K CB -0.449 31.984 32.500 -0.112 0.000 0.716 92 K HN 0.536 nan 8.250 nan 0.000 0.444 93 T N -1.633 112.816 114.554 -0.176 0.000 2.995 93 T HA -0.026 4.324 4.350 0.000 0.000 0.269 93 T C 1.991 176.498 174.700 -0.322 0.000 1.091 93 T CA 0.727 62.696 62.100 -0.220 0.000 1.128 93 T CB -0.130 68.607 68.868 -0.218 0.000 0.891 93 T HN -0.090 nan 8.240 nan 0.000 0.492 94 V N -0.375 119.237 119.914 -0.504 0.000 2.426 94 V HA 0.196 4.316 4.120 0.000 0.000 0.242 94 V C 2.058 177.666 176.094 -0.810 0.000 1.036 94 V CA 1.084 62.939 62.300 -0.742 0.000 1.044 94 V CB -0.526 30.630 31.823 -1.112 0.000 0.688 94 V HN 0.417 nan 8.190 nan 0.000 0.462 95 F N -0.503 119.312 119.950 -0.225 0.000 2.622 95 F HA 0.625 5.152 4.527 -0.000 0.000 0.288 95 F C 1.586 177.378 175.800 -0.013 0.000 1.120 95 F CA 0.377 58.267 58.000 -0.184 0.000 1.423 95 F CB -0.537 38.286 39.000 -0.294 0.000 1.127 95 F HN 0.116 nan 8.300 nan 0.000 0.588 96 A N 1.388 124.323 122.820 0.191 0.000 5.584 96 A HA -0.408 3.912 4.320 0.000 0.000 0.303 96 A C 1.374 179.074 177.584 0.193 0.000 1.923 96 A CA 2.003 54.117 52.037 0.128 0.000 0.717 96 A CB -1.882 17.140 19.000 0.036 0.000 1.281 96 A HN 0.512 nan 8.150 nan 0.000 0.379 97 D N 0.246 120.716 120.400 0.116 0.000 2.340 97 D HA 0.309 4.949 4.640 0.000 0.000 0.220 97 D C 0.637 177.010 176.300 0.121 0.000 1.039 97 D CA 0.961 55.026 54.000 0.107 0.000 0.866 97 D CB -0.441 40.392 40.800 0.055 0.000 0.913 97 D HN 0.813 nan 8.370 nan 0.000 0.523 98 N N 1.046 119.842 118.700 0.160 0.000 2.429 98 N HA 0.040 4.780 4.740 0.000 0.000 0.271 98 N C -1.759 173.826 175.510 0.125 0.000 1.272 98 N CA -1.911 51.239 53.050 0.167 0.000 0.921 98 N CB 1.772 40.433 38.487 0.289 0.000 1.128 98 N HN 0.002 nan 8.380 nan 0.000 0.481 99 P HA -0.140 nan 4.420 nan 0.000 0.220 99 P C 1.303 178.575 177.300 -0.047 0.000 1.148 99 P CA 0.871 63.981 63.100 0.017 0.000 0.803 99 P CB -0.141 31.564 31.700 0.008 0.000 0.782 100 Y N -1.833 118.381 120.300 -0.143 0.000 2.497 100 Y HA -0.152 4.398 4.550 0.000 0.000 0.292 100 Y C 0.944 176.534 175.900 -0.518 0.000 1.137 100 Y CA 0.983 58.867 58.100 -0.360 0.000 1.285 100 Y CB -1.067 37.061 38.460 -0.553 0.000 0.991 100 Y HN 0.028 nan 8.280 nan 0.000 0.556 101 Y N -1.336 118.890 120.300 -0.124 0.000 2.588 101 Y HA 0.272 4.822 4.550 -0.000 0.000 0.247 101 Y C 1.774 177.251 175.900 -0.704 0.000 1.157 101 Y CA -0.673 57.122 58.100 -0.509 0.000 1.215 101 Y CB -0.167 37.974 38.460 -0.531 0.000 1.245 101 Y HN 0.056 nan 8.280 nan 0.000 0.534 102 Q N -0.072 119.590 119.800 -0.230 0.000 2.226 102 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 102 Q C 1.692 177.558 176.000 -0.224 0.000 0.975 102 Q CA 1.842 57.559 55.803 -0.143 0.000 0.866 102 Q CB -0.510 28.268 28.738 0.066 0.000 0.915 102 Q HN 0.867 nan 8.270 nan 0.000 0.440 103 H N -0.758 118.216 119.070 -0.159 0.000 2.457 103 H HA -0.020 4.536 4.556 0.000 0.000 0.297 103 H C 1.857 177.069 175.328 -0.193 0.000 1.092 103 H CA 1.055 57.025 56.048 -0.131 0.000 1.309 103 H CB -0.568 29.130 29.762 -0.106 0.000 1.382 103 H HN 0.171 nan 8.280 nan 0.000 0.535 104 I N 0.245 120.362 120.570 -0.755 0.000 2.567 104 I HA -0.176 3.994 4.170 0.000 0.000 0.257 104 I C 0.001 175.886 176.117 -0.387 0.000 1.184 104 I CA 0.362 61.288 61.300 -0.624 0.000 1.451 104 I CB -0.032 37.378 38.000 -0.984 0.000 1.089 104 I HN 0.172 nan 8.210 nan 0.000 0.441 105 Y N 2.364 122.590 120.300 -0.124 0.000 2.393 105 Y HA 0.188 4.739 4.550 0.000 0.000 0.338 105 Y C 0.918 176.801 175.900 -0.029 0.000 1.029 105 Y CA -0.750 57.314 58.100 -0.060 0.000 1.239 105 Y CB -0.164 38.267 38.460 -0.048 0.000 1.170 105 Y HN -0.050 nan 8.280 nan 0.000 0.515 115 V N 4.801 124.663 119.914 -0.086 0.000 2.607 115 V HA 0.638 4.759 4.120 0.000 0.000 0.289 115 V C -0.271 175.617 176.094 -0.344 0.000 1.053 115 V CA 0.095 62.350 62.300 -0.075 0.000 0.996 115 V CB 0.484 32.317 31.823 0.017 0.000 0.995 115 V HN 0.698 nan 8.190 nan 0.000 0.476 116 F N 1.779 121.463 119.950 -0.444 0.000 2.593 116 F HA 0.612 5.139 4.527 0.000 0.000 0.320 116 F C 0.067 175.538 175.800 -0.549 0.000 1.060 116 F CA -0.664 56.979 58.000 -0.595 0.000 0.940 116 F CB 1.934 40.295 39.000 -1.065 0.000 1.268 116 F HN 0.360 nan 8.300 nan 0.000 0.475 117 Q N 2.222 121.940 119.800 -0.136 0.000 2.304 117 Q HA 0.501 4.841 4.340 0.000 0.000 0.270 117 Q C -1.467 174.565 176.000 0.053 0.000 1.035 117 Q CA -0.516 55.149 55.803 -0.230 0.000 0.781 117 Q CB 1.814 30.378 28.738 -0.289 0.000 1.261 117 Q HN 0.690 nan 8.270 nan 0.000 0.444 118 I N 5.901 126.532 120.570 0.102 0.000 2.329 118 I HA 0.014 4.184 4.170 0.000 0.000 0.295 118 I C 0.285 176.418 176.117 0.026 0.000 1.109 118 I CA -0.051 61.329 61.300 0.134 0.000 1.297 118 I CB -0.011 38.096 38.000 0.178 0.000 1.433 118 I HN 0.738 nan 8.210 nan 0.000 0.509 119 Y N 4.875 125.157 120.300 -0.031 0.000 2.500 119 Y HA 0.680 5.231 4.550 0.000 0.000 0.270 119 Y C 0.543 176.449 175.900 0.011 0.000 1.134 119 Y CA -0.461 57.614 58.100 -0.040 0.000 1.293 119 Y CB 0.136 38.551 38.460 -0.075 0.000 1.063 119 Y HN 0.412 nan 8.280 nan 0.000 0.534 120 A N -0.131 122.406 122.820 -0.471 0.000 2.547 120 A HA 0.834 5.154 4.320 0.000 0.000 0.297 120 A C -0.246 177.212 177.584 -0.209 0.000 1.056 120 A CA -0.204 51.646 52.037 -0.311 0.000 0.688 120 A CB 0.976 19.704 19.000 -0.454 0.000 1.282 120 A HN 0.931 nan 8.150 nan 0.000 0.400 121 G N 0.763 109.522 108.800 -0.069 0.000 2.327 121 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 121 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 121 G C -1.481 173.436 174.900 0.027 0.000 1.290 121 G CA -0.133 44.936 45.100 -0.052 0.000 0.857 121 G HN 1.986 nan 8.290 nan 0.000 0.520 122 H N -1.163 117.846 119.070 -0.103 0.000 2.895 122 H HA 0.834 5.390 4.556 -0.000 0.000 0.373 122 H C -0.174 174.949 175.328 -0.341 0.000 1.174 122 H CA -0.592 55.343 56.048 -0.187 0.000 1.144 122 H CB 1.681 31.361 29.762 -0.137 0.000 1.793 122 H HN 1.499 nan 8.280 nan 0.000 0.551 123 G N 0.334 108.679 108.800 -0.758 0.000 2.694 123 G HA2 0.483 4.443 3.960 0.000 0.000 0.290 123 G HA3 0.483 4.443 3.960 0.000 0.000 0.290 123 G C -2.268 172.150 174.900 -0.802 0.000 1.386 123 G CA -0.896 43.581 45.100 -1.039 0.000 0.872 123 G HN 0.509 nan 8.290 nan 0.000 0.475 124 F N 0.916 120.645 119.950 -0.368 0.000 2.539 124 F HA 0.694 5.221 4.527 0.000 0.000 0.318 124 F C -1.718 174.293 175.800 0.351 0.000 1.135 124 F CA -1.437 56.576 58.000 0.021 0.000 0.915 124 F CB 1.960 40.948 39.000 -0.019 0.000 1.176 124 F HN 0.560 nan 8.300 nan 0.000 0.440 125 Y N 6.695 126.906 120.300 -0.148 0.000 2.352 125 Y HA 0.496 5.046 4.550 -0.000 0.000 0.339 125 Y C -1.500 174.130 175.900 -0.450 0.000 0.992 125 Y CA -0.876 57.134 58.100 -0.150 0.000 1.100 125 Y CB 0.815 39.317 38.460 0.069 0.000 1.192 125 Y HN 0.771 nan 8.280 nan 0.000 0.458 126 H N 4.166 122.542 119.070 -1.156 0.000 2.924 126 H HA 0.343 4.899 4.556 0.000 0.000 0.333 126 H C -1.234 173.655 175.328 -0.732 0.000 0.979 126 H CA -0.620 54.885 56.048 -0.904 0.000 1.326 126 H CB 1.332 30.767 29.762 -0.545 0.000 1.600 126 H HN 0.673 nan 8.280 nan 0.000 0.520 127 S N 5.454 120.852 115.700 -0.503 0.000 2.473 127 S HA 0.094 4.565 4.470 0.000 0.000 0.312 127 S C 1.022 175.425 174.600 -0.328 0.000 1.087 127 S CA -0.712 57.297 58.200 -0.318 0.000 1.077 127 S CB 0.091 63.236 63.200 -0.091 0.000 1.065 127 S HN 0.599 nan 8.310 nan 0.000 0.510 128 L N 4.791 125.725 121.223 -0.481 0.000 2.083 128 L HA -0.037 4.303 4.340 0.000 0.000 0.209 128 L C 3.014 179.744 176.870 -0.234 0.000 1.083 128 L CA 2.184 56.724 54.840 -0.500 0.000 0.752 128 L CB -1.097 40.717 42.059 -0.407 0.000 0.899 128 L HN 0.825 nan 8.230 nan 0.000 0.433 129 T N -3.961 110.489 114.554 -0.174 0.000 2.995 129 T HA -0.153 4.197 4.350 0.000 0.000 0.269 129 T C 1.577 176.211 174.700 -0.111 0.000 1.091 129 T CA 0.986 63.025 62.100 -0.103 0.000 1.128 129 T CB -0.151 68.686 68.868 -0.052 0.000 0.891 129 T HN 0.436 nan 8.240 nan 0.000 0.492 130 Q N 0.308 120.000 119.800 -0.180 0.000 2.247 130 Q HA 0.393 4.733 4.340 0.000 0.000 0.211 130 Q C 1.376 177.098 176.000 -0.463 0.000 0.861 130 Q CA 0.063 55.672 55.803 -0.324 0.000 0.949 130 Q CB 0.594 29.079 28.738 -0.421 0.000 1.115 130 Q HN 0.643 nan 8.270 nan 0.000 0.507 131 G N 1.778 110.449 108.800 -0.215 0.000 2.273 131 G HA2 -0.290 3.670 3.960 0.000 0.000 0.280 131 G HA3 -0.290 3.670 3.960 0.000 0.000 0.280 131 G C -0.623 174.269 174.900 -0.013 0.000 1.047 131 G CA 0.266 45.331 45.100 -0.058 0.000 0.869 131 G HN 0.537 nan 8.290 nan 0.000 0.502 132 H N -0.238 118.885 119.070 0.088 0.000 2.476 132 H HA 0.577 5.133 4.556 -0.000 0.000 0.328 132 H C 0.159 175.476 175.328 -0.019 0.000 1.073 132 H CA -0.649 55.419 56.048 0.033 0.000 1.229 132 H CB 1.215 31.085 29.762 0.180 0.000 1.432 132 H HN 0.195 nan 8.280 nan 0.000 0.477 133 K N 3.150 123.490 120.400 -0.100 0.000 2.345 133 K HA 0.374 4.694 4.320 0.000 0.000 0.255 133 K C -1.543 174.871 176.600 -0.311 0.000 0.934 133 K CA -0.695 55.458 56.287 -0.224 0.000 0.801 133 K CB 1.755 34.175 32.500 -0.132 0.000 1.137 133 K HN 0.436 nan 8.250 nan 0.000 0.424 134 Y N 2.323 122.607 120.300 -0.027 0.000 2.442 134 Y HA 0.457 5.007 4.550 -0.001 0.000 0.344 134 Y C 0.051 176.081 175.900 0.217 0.000 0.976 134 Y CA -1.221 56.970 58.100 0.151 0.000 1.040 134 Y CB 1.376 39.994 38.460 0.264 0.000 1.228 134 Y HN 0.431 nan 8.280 nan 0.000 0.451 135 I N 1.458 122.242 120.570 0.357 0.000 2.525 135 I HA 0.880 5.050 4.170 0.000 0.000 0.301 135 I C -1.142 175.173 176.117 0.331 0.000 0.992 135 I CA -0.928 60.541 61.300 0.281 0.000 1.162 135 I CB 1.901 40.008 38.000 0.179 0.000 1.332 135 I HN 0.527 nan 8.210 nan 0.000 0.458 136 F N 1.773 121.832 119.950 0.182 0.000 2.711 136 F HA 0.829 5.356 4.527 0.000 0.000 0.313 136 F C -0.807 175.071 175.800 0.129 0.000 1.141 136 F CA -0.781 57.299 58.000 0.134 0.000 0.941 136 F CB 1.077 40.140 39.000 0.105 0.000 1.349 136 F HN 0.642 nan 8.300 nan 0.000 0.464 137 S N 0.624 116.510 115.700 0.310 0.000 2.648 137 S HA 0.886 5.356 4.470 0.000 0.000 0.305 137 S C -1.037 173.735 174.600 0.286 0.000 1.094 137 S CA -0.771 57.555 58.200 0.211 0.000 0.983 137 S CB 2.066 65.347 63.200 0.134 0.000 1.101 137 S HN 0.689 nan 8.310 nan 0.000 0.514 138 I N 0.897 121.582 120.570 0.191 0.000 2.603 138 I HA 0.716 4.886 4.170 0.000 0.000 0.300 138 I C 0.756 176.929 176.117 0.092 0.000 1.017 138 I CA -0.107 61.284 61.300 0.153 0.000 1.098 138 I CB 1.502 39.583 38.000 0.135 0.000 1.279 138 I HN 1.214 nan 8.210 nan 0.000 0.437 146 V N 3.661 123.669 119.914 0.156 0.000 2.656 146 V HA 0.732 4.852 4.120 0.000 0.000 0.307 146 V C 0.110 176.329 176.094 0.208 0.000 1.051 146 V CA -0.778 61.655 62.300 0.222 0.000 0.893 146 V CB 2.059 33.983 31.823 0.167 0.000 0.999 146 V HN 0.587 nan 8.190 nan 0.000 0.426 147 R N 3.109 123.758 120.500 0.248 0.000 2.532 147 R HA 0.753 5.094 4.340 0.000 0.000 0.297 147 R C -0.564 175.827 176.300 0.152 0.000 0.984 147 R CA -0.456 55.747 56.100 0.171 0.000 0.884 147 R CB 1.750 32.117 30.300 0.112 0.000 1.182 147 R HN 0.845 nan 8.270 nan 0.000 0.442 148 A N 5.936 128.787 122.820 0.051 0.000 2.354 148 A HA 0.346 4.666 4.320 0.000 0.000 0.281 148 A C -0.003 177.487 177.584 -0.158 0.000 1.174 148 A CA -0.436 51.451 52.037 -0.251 0.000 0.828 148 A CB 0.237 19.081 19.000 -0.260 0.000 1.099 148 A HN 0.707 nan 8.150 nan 0.000 0.516 149 L N 0.000 121.115 121.223 -0.180 0.000 2.949 149 L HA 0.000 4.340 4.340 0.000 0.000 0.249 149 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 149 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502