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 1l2w_1_E DATA FIRST_RESID 2 DATA SEQUENCE YSFEQAITQL FQQLSLSIPD TIEPVIGVKV GEFACHITEH PVGQILMFTL DATA SEQUENCE PSLDNNDEKE TLLSHNIFSQ DILKPILSWD EVGGHPVLWN RQPLNSLDNN DATA SEQUENCE SLYTQLEMLV QGAERLQ 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.924 175.900 0.040 0.000 1.272 2 Y CA 0.000 58.114 58.100 0.024 0.000 1.940 2 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 3 S N 1.945 117.764 115.700 0.199 0.000 2.722 3 S HA 0.445 4.915 4.470 -0.000 0.000 0.292 3 S C 0.581 175.307 174.600 0.210 0.000 1.135 3 S CA -0.654 57.649 58.200 0.172 0.000 1.003 3 S CB 1.137 64.405 63.200 0.114 0.000 1.067 3 S HN 0.626 nan 8.310 nan 0.000 0.546 4 F N 1.688 121.675 119.950 0.061 0.000 2.095 4 F HA -0.072 4.455 4.527 0.000 0.000 0.298 4 F C 2.077 177.891 175.800 0.024 0.000 1.104 4 F CA 2.193 60.217 58.000 0.041 0.000 1.232 4 F CB -0.692 38.323 39.000 0.025 0.000 0.987 4 F HN 0.706 nan 8.300 nan 0.000 0.475 5 E N 0.296 120.522 120.200 0.043 0.000 2.058 5 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 5 E C 2.202 178.730 176.600 -0.121 0.000 0.997 5 E CA 1.958 58.303 56.400 -0.091 0.000 0.801 5 E CB -0.469 29.238 29.700 0.012 0.000 0.746 5 E HN 0.600 nan 8.360 nan 0.000 0.450 6 Q N -0.197 119.595 119.800 -0.013 0.000 2.119 6 Q HA -0.039 4.300 4.340 -0.000 0.000 0.201 6 Q C 2.240 178.294 176.000 0.090 0.000 0.972 6 Q CA 1.248 57.072 55.803 0.035 0.000 0.847 6 Q CB -0.195 28.581 28.738 0.063 0.000 0.903 6 Q HN 0.296 nan 8.270 nan 0.000 0.433 7 A N 1.347 124.222 122.820 0.092 0.000 1.877 7 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 7 A C 2.061 179.564 177.584 -0.134 0.000 1.186 7 A CA 1.144 53.174 52.037 -0.012 0.000 0.620 7 A CB -0.508 18.426 19.000 -0.111 0.000 0.822 7 A HN 0.234 nan 8.150 nan 0.000 0.443 8 I N 0.240 120.612 120.570 -0.331 0.000 2.226 8 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 8 I C 2.530 178.462 176.117 -0.308 0.000 1.100 8 I CA 2.074 63.128 61.300 -0.411 0.000 1.374 8 I CB -1.935 35.626 38.000 -0.733 0.000 1.057 8 I HN 0.263 nan 8.210 nan 0.000 0.413 9 T N 0.248 114.651 114.554 -0.252 0.000 2.746 9 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 9 T C 1.883 176.585 174.700 0.005 0.000 1.039 9 T CA 1.521 63.532 62.100 -0.148 0.000 1.142 9 T CB -0.237 68.573 68.868 -0.097 0.000 0.866 9 T HN 0.381 nan 8.240 nan 0.000 0.444 10 Q N 0.020 119.842 119.800 0.037 0.000 2.084 10 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 10 Q C 2.319 178.391 176.000 0.121 0.000 0.978 10 Q CA 1.067 56.925 55.803 0.091 0.000 0.844 10 Q CB -0.229 28.590 28.738 0.135 0.000 0.898 10 Q HN 0.389 nan 8.270 nan 0.000 0.426 11 L N 0.006 121.303 121.223 0.123 0.000 2.012 11 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 11 L C 1.905 178.935 176.870 0.267 0.000 1.073 11 L CA 1.764 56.716 54.840 0.186 0.000 0.748 11 L CB -0.725 41.430 42.059 0.161 0.000 0.891 11 L HN 0.198 nan 8.230 nan 0.000 0.431 12 F N 0.207 120.147 119.950 -0.017 0.000 2.161 12 F HA -0.226 4.301 4.527 0.000 0.000 0.300 12 F C 2.640 178.445 175.800 0.008 0.000 1.089 12 F CA 1.594 59.584 58.000 -0.016 0.000 1.282 12 F CB -0.916 38.066 39.000 -0.030 0.000 1.010 12 F HN 0.286 nan 8.300 nan 0.000 0.485 13 Q N -0.565 119.359 119.800 0.207 0.000 2.119 13 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 13 Q C 2.098 178.157 176.000 0.098 0.000 0.972 13 Q CA 1.356 57.231 55.803 0.121 0.000 0.847 13 Q CB -0.314 28.479 28.738 0.092 0.000 0.903 13 Q HN 0.535 nan 8.270 nan 0.000 0.433 14 Q N 0.151 120.027 119.800 0.127 0.000 2.230 14 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 14 Q C 1.586 177.689 176.000 0.171 0.000 0.963 14 Q CA 0.744 56.632 55.803 0.142 0.000 0.866 14 Q CB 0.171 29.033 28.738 0.207 0.000 0.931 14 Q HN 0.363 nan 8.270 nan 0.000 0.452 15 L N -0.178 121.114 121.223 0.115 0.000 2.592 15 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 15 L C 0.215 177.072 176.870 -0.021 0.000 1.127 15 L CA -0.193 54.661 54.840 0.022 0.000 0.884 15 L CB 0.241 42.231 42.059 -0.115 0.000 1.065 15 L HN 0.017 nan 8.230 nan 0.000 0.457 16 S N 0.709 116.416 115.700 0.011 0.000 3.698 16 S HA -0.141 4.329 4.470 -0.000 0.000 0.338 16 S C 0.123 174.704 174.600 -0.032 0.000 1.089 16 S CA 0.427 58.628 58.200 0.001 0.000 0.991 16 S CB -1.618 61.581 63.200 -0.001 0.000 0.909 16 S HN 0.287 nan 8.310 nan 0.000 0.485 17 L N 1.670 122.861 121.223 -0.054 0.000 2.334 17 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 17 L C 0.958 177.855 176.870 0.045 0.000 1.036 17 L CA -0.653 54.124 54.840 -0.104 0.000 0.807 17 L CB 1.546 43.350 42.059 -0.426 0.000 1.231 17 L HN 0.411 nan 8.230 nan 0.000 0.438 18 S N 2.401 118.130 115.700 0.049 0.000 2.537 18 S HA 0.303 4.773 4.470 -0.000 0.000 0.286 18 S C -0.197 174.525 174.600 0.203 0.000 1.299 18 S CA -0.596 57.661 58.200 0.095 0.000 1.067 18 S CB 0.135 63.371 63.200 0.060 0.000 0.864 18 S HN 0.394 nan 8.310 nan 0.000 0.494 19 I N 3.936 124.601 120.570 0.157 0.000 2.396 19 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 19 I C -1.876 174.281 176.117 0.067 0.000 1.056 19 I CA -2.019 59.359 61.300 0.130 0.000 1.365 19 I CB 0.109 38.140 38.000 0.052 0.000 1.407 19 I HN 0.473 nan 8.210 nan 0.000 0.509 20 P HA -0.039 nan 4.420 nan 0.000 0.266 20 P C 0.570 177.866 177.300 -0.007 0.000 1.195 20 P CA -0.121 62.991 63.100 0.020 0.000 0.768 20 P CB 0.641 32.334 31.700 -0.012 0.000 0.838 21 D N 0.903 121.307 120.400 0.007 0.000 2.144 21 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 21 D C -0.199 176.097 176.300 -0.006 0.000 0.984 21 D CA 1.336 55.337 54.000 0.002 0.000 0.834 21 D CB 0.357 41.162 40.800 0.008 0.000 0.955 21 D HN 0.307 nan 8.370 nan 0.000 0.465 22 T N 0.534 115.085 114.554 -0.006 0.000 2.879 22 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 22 T C 0.051 174.742 174.700 -0.015 0.000 0.993 22 T CA -0.554 61.543 62.100 -0.006 0.000 0.975 22 T CB 2.056 70.928 68.868 0.008 0.000 0.981 22 T HN -0.080 nan 8.240 nan 0.000 0.439 23 I N 3.966 124.520 120.570 -0.026 0.000 2.294 23 I HA 0.158 4.328 4.170 -0.000 0.000 0.295 23 I C 0.744 176.895 176.117 0.057 0.000 1.098 23 I CA -0.642 60.635 61.300 -0.038 0.000 1.277 23 I CB 0.415 38.358 38.000 -0.095 0.000 1.434 23 I HN 0.462 nan 8.210 nan 0.000 0.498 24 E N 8.588 128.830 120.200 0.069 0.000 2.409 24 E HA 0.054 4.404 4.350 -0.000 0.000 0.257 24 E C -1.370 175.336 176.600 0.177 0.000 1.150 24 E CA -1.613 54.845 56.400 0.096 0.000 0.942 24 E CB 0.167 29.913 29.700 0.075 0.000 0.979 24 E HN 0.373 nan 8.360 nan 0.000 0.447 25 P HA -0.062 nan 4.420 nan 0.000 0.222 25 P C 0.203 177.476 177.300 -0.044 0.000 1.147 25 P CA 0.778 63.856 63.100 -0.038 0.000 0.790 25 P CB 0.442 32.094 31.700 -0.081 0.000 0.780 26 V N 2.028 121.994 119.914 0.087 0.000 2.409 26 V HA 0.248 4.368 4.120 -0.000 0.000 0.290 26 V C 0.116 176.317 176.094 0.177 0.000 1.017 26 V CA -0.766 61.611 62.300 0.129 0.000 0.841 26 V CB 2.010 33.891 31.823 0.096 0.000 1.003 26 V HN -0.127 nan 8.190 nan 0.000 0.426 27 I N 3.660 124.365 120.570 0.225 0.000 2.437 27 I HA 0.653 4.823 4.170 -0.000 0.000 0.298 27 I C 0.797 176.970 176.117 0.094 0.000 0.984 27 I CA -0.098 61.303 61.300 0.170 0.000 1.214 27 I CB 1.740 39.835 38.000 0.158 0.000 1.365 27 I HN 0.679 nan 8.210 nan 0.000 0.469 28 G N 4.923 113.760 108.800 0.061 0.000 2.544 28 G HA2 0.612 4.572 3.960 -0.000 0.000 0.313 28 G HA3 0.612 4.572 3.960 -0.000 0.000 0.313 28 G C -1.248 173.587 174.900 -0.108 0.000 1.316 28 G CA -0.278 44.747 45.100 -0.126 0.000 0.944 28 G HN 0.329 nan 8.290 nan 0.000 0.489 29 V N 1.634 121.424 119.914 -0.207 0.000 2.735 29 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 29 V C -0.416 175.560 176.094 -0.196 0.000 1.061 29 V CA -1.095 61.087 62.300 -0.197 0.000 0.913 29 V CB 2.168 33.871 31.823 -0.200 0.000 1.005 29 V HN 0.729 nan 8.190 nan 0.000 0.428 30 K N 3.209 123.512 120.400 -0.162 0.000 2.316 30 K HA 0.638 4.958 4.320 -0.000 0.000 0.267 30 K C -1.334 175.214 176.600 -0.086 0.000 1.025 30 K CA -0.253 55.967 56.287 -0.111 0.000 0.896 30 K CB 1.366 33.809 32.500 -0.096 0.000 1.124 30 K HN 0.441 nan 8.250 nan 0.000 0.451 31 V N 5.293 125.188 119.914 -0.031 0.000 2.326 31 V HA 0.563 4.683 4.120 -0.000 0.000 0.281 31 V C 0.997 177.140 176.094 0.083 0.000 1.015 31 V CA 0.078 62.376 62.300 -0.003 0.000 0.823 31 V CB 0.207 32.020 31.823 -0.016 0.000 1.009 31 V HN 1.052 nan 8.190 nan 0.000 0.436 32 G N 5.336 114.150 108.800 0.023 0.000 2.596 32 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.304 32 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.304 32 G C 0.810 175.666 174.900 -0.073 0.000 1.189 32 G CA 0.803 45.910 45.100 0.010 0.000 0.986 32 G HN 0.965 nan 8.290 nan 0.000 0.548 33 E N 0.140 120.205 120.200 -0.226 0.000 2.474 33 E HA 0.343 4.693 4.350 -0.000 0.000 0.194 33 E C 0.186 176.476 176.600 -0.517 0.000 1.041 33 E CA -0.054 56.086 56.400 -0.434 0.000 0.874 33 E CB 0.042 29.375 29.700 -0.613 0.000 0.914 33 E HN 0.387 nan 8.360 nan 0.000 0.498 34 F N 1.815 121.739 119.950 -0.043 0.000 2.415 34 F HA 0.499 5.026 4.527 -0.000 0.000 0.348 34 F C 0.235 175.992 175.800 -0.073 0.000 1.119 34 F CA -1.231 56.744 58.000 -0.042 0.000 1.069 34 F CB 1.469 40.448 39.000 -0.035 0.000 1.124 34 F HN -0.076 nan 8.300 nan 0.000 0.472 35 A N 3.355 126.223 122.820 0.081 0.000 2.279 35 A HA 0.576 4.896 4.320 -0.000 0.000 0.306 35 A C -0.599 176.903 177.584 -0.136 0.000 1.300 35 A CA -0.495 51.506 52.037 -0.060 0.000 0.925 35 A CB -0.397 18.582 19.000 -0.035 0.000 1.152 35 A HN 0.897 nan 8.150 nan 0.000 0.544 36 C N 1.969 121.108 119.300 -0.269 0.000 2.365 36 C HA 0.749 5.209 4.460 -0.000 0.000 0.349 36 C C -0.043 174.567 174.990 -0.634 0.000 1.191 36 C CA -0.490 58.356 59.018 -0.286 0.000 2.114 36 C CB 0.315 27.965 27.740 -0.150 0.000 2.367 36 C HN 0.929 nan 8.230 nan 0.000 0.530 37 H N 0.702 119.519 119.070 -0.422 0.000 2.600 37 H HA 0.723 5.279 4.556 -0.000 0.000 0.357 37 H C -0.704 174.349 175.328 -0.459 0.000 1.106 37 H CA -0.386 55.349 56.048 -0.521 0.000 1.193 37 H CB 0.834 30.060 29.762 -0.893 0.000 1.594 37 H HN 0.473 nan 8.280 nan 0.000 0.526 38 I N 1.708 122.247 120.570 -0.053 0.000 2.509 38 I HA 0.583 4.753 4.170 -0.000 0.000 0.293 38 I C -0.009 176.264 176.117 0.260 0.000 1.020 38 I CA -0.457 60.906 61.300 0.104 0.000 1.088 38 I CB 2.233 40.319 38.000 0.144 0.000 1.267 38 I HN 0.543 nan 8.210 nan 0.000 0.430 39 T N 3.248 117.962 114.554 0.265 0.000 2.749 39 T HA 0.201 4.551 4.350 -0.000 0.000 0.310 39 T C -1.776 172.911 174.700 -0.022 0.000 1.496 39 T CA -0.609 61.526 62.100 0.059 0.000 1.006 39 T CB 1.861 70.751 68.868 0.036 0.000 1.457 39 T HN 0.706 nan 8.240 nan 0.000 0.497 40 E N 1.850 121.835 120.200 -0.359 0.000 2.035 40 E HA 0.445 4.795 4.350 -0.000 0.000 0.271 40 E C -1.429 175.166 176.600 -0.009 0.000 0.953 40 E CA -0.438 55.864 56.400 -0.162 0.000 0.777 40 E CB 0.238 29.762 29.700 -0.294 0.000 1.104 40 E HN 0.620 nan 8.360 nan 0.000 0.408 41 H N 5.249 124.284 119.070 -0.058 0.000 3.188 41 H HA 0.294 4.850 4.556 -0.000 0.000 0.325 41 H C -2.783 172.518 175.328 -0.044 0.000 1.033 41 H CA -1.386 54.626 56.048 -0.059 0.000 1.443 41 H CB 1.241 30.963 29.762 -0.067 0.000 1.968 41 H HN 0.351 nan 8.280 nan 0.000 0.449 42 P HA 0.105 nan 4.420 nan 0.000 0.293 42 P C -0.372 176.885 177.300 -0.071 0.000 1.298 42 P CA -0.589 62.360 63.100 -0.252 0.000 0.757 42 P CB 1.041 32.595 31.700 -0.244 0.000 1.262 43 V N -0.118 119.775 119.914 -0.034 0.000 2.617 43 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 43 V C 1.735 177.827 176.094 -0.003 0.000 1.040 43 V CA 1.888 64.181 62.300 -0.012 0.000 1.149 43 V CB -0.641 31.179 31.823 -0.005 0.000 0.914 43 V HN 1.101 nan 8.190 nan 0.000 0.487 44 G N 3.585 112.397 108.800 0.020 0.000 2.175 44 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.244 44 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.244 44 G C -0.002 174.923 174.900 0.042 0.000 0.982 44 G CA -0.152 44.969 45.100 0.035 0.000 0.641 44 G HN 0.605 nan 8.290 nan 0.000 0.527 45 Q N 0.121 119.943 119.800 0.037 0.000 2.337 45 Q HA 0.553 4.893 4.340 -0.000 0.000 0.270 45 Q C -0.335 175.718 176.000 0.089 0.000 1.043 45 Q CA -0.721 55.113 55.803 0.051 0.000 0.794 45 Q CB 2.050 30.798 28.738 0.017 0.000 1.281 45 Q HN 0.267 nan 8.270 nan 0.000 0.446 46 I N 3.661 124.303 120.570 0.121 0.000 2.297 46 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 46 I C 0.006 176.229 176.117 0.177 0.000 1.033 46 I CA -0.661 60.741 61.300 0.170 0.000 1.253 46 I CB 0.411 38.507 38.000 0.160 0.000 1.396 46 I HN 0.446 nan 8.210 nan 0.000 0.476 47 L N 8.366 129.710 121.223 0.201 0.000 2.309 47 L HA 0.599 4.939 4.340 -0.000 0.000 0.282 47 L C -0.578 176.450 176.870 0.264 0.000 1.036 47 L CA 0.027 55.017 54.840 0.250 0.000 0.806 47 L CB 1.219 43.423 42.059 0.243 0.000 1.220 47 L HN 0.483 nan 8.230 nan 0.000 0.429 48 M N 5.999 125.771 119.600 0.288 0.000 2.395 48 M HA 0.565 5.045 4.480 -0.000 0.000 0.307 48 M C -1.395 175.099 176.300 0.323 0.000 1.091 48 M CA -0.533 54.875 55.300 0.179 0.000 0.919 48 M CB 2.061 34.726 32.600 0.109 0.000 1.662 48 M HN 0.631 nan 8.290 nan 0.000 0.440 49 F N -0.692 119.387 119.950 0.215 0.000 2.686 49 F HA 0.920 5.447 4.527 -0.000 0.000 0.311 49 F C -1.060 174.875 175.800 0.225 0.000 1.128 49 F CA -0.781 57.356 58.000 0.229 0.000 0.946 49 F CB 1.726 40.849 39.000 0.207 0.000 1.336 49 F HN 0.517 nan 8.300 nan 0.000 0.457 50 T N 1.247 116.086 114.554 0.475 0.000 2.821 50 T HA 0.639 4.989 4.350 -0.000 0.000 0.306 50 T C -2.239 172.642 174.700 0.301 0.000 1.313 50 T CA -0.553 61.764 62.100 0.361 0.000 1.012 50 T CB 1.424 70.415 68.868 0.205 0.000 1.298 50 T HN 0.696 nan 8.240 nan 0.000 0.502 51 L N 5.170 126.530 121.223 0.229 0.000 2.283 51 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 51 L C -1.683 175.270 176.870 0.138 0.000 1.033 51 L CA -1.520 53.392 54.840 0.119 0.000 0.848 51 L CB 0.890 42.953 42.059 0.006 0.000 1.226 51 L HN 0.502 nan 8.230 nan 0.000 0.429 52 P HA 0.326 nan 4.420 nan 0.000 0.282 52 P C -0.825 176.554 177.300 0.131 0.000 1.287 52 P CA -0.601 62.608 63.100 0.181 0.000 0.792 52 P CB 1.116 32.894 31.700 0.130 0.000 1.163 53 S N 0.002 115.786 115.700 0.139 0.000 2.498 53 S HA 0.391 4.861 4.470 -0.000 0.000 0.324 53 S C 0.314 174.978 174.600 0.107 0.000 1.071 53 S CA -0.574 57.689 58.200 0.106 0.000 1.113 53 S CB -0.108 63.138 63.200 0.077 0.000 0.976 53 S HN 0.241 nan 8.310 nan 0.000 0.462 54 L N 2.299 123.598 121.223 0.126 0.000 2.456 54 L HA 0.442 4.782 4.340 -0.000 0.000 0.257 54 L C 0.470 177.403 176.870 0.106 0.000 1.162 54 L CA -0.619 54.296 54.840 0.124 0.000 0.808 54 L CB 0.521 42.689 42.059 0.181 0.000 1.136 54 L HN 0.494 nan 8.230 nan 0.000 0.466 55 D N 0.682 121.136 120.400 0.091 0.000 2.193 55 D HA 0.086 4.726 4.640 -0.000 0.000 0.244 55 D C 0.484 176.825 176.300 0.069 0.000 1.064 55 D CA -0.355 53.690 54.000 0.074 0.000 0.845 55 D CB 1.311 42.151 40.800 0.067 0.000 1.148 55 D HN 0.408 nan 8.370 nan 0.000 0.464 56 N N 3.215 121.950 118.700 0.058 0.000 2.069 56 N HA -0.167 4.573 4.740 -0.000 0.000 0.191 56 N C 1.158 176.687 175.510 0.033 0.000 1.031 56 N CA 0.995 54.071 53.050 0.043 0.000 0.852 56 N CB -0.167 38.342 38.487 0.036 0.000 1.018 56 N HN 0.599 nan 8.380 nan 0.000 0.423 57 N N 0.785 119.505 118.700 0.033 0.000 2.132 57 N HA -0.115 4.625 4.740 -0.000 0.000 0.191 57 N C -0.321 175.206 175.510 0.028 0.000 1.015 57 N CA 0.594 53.660 53.050 0.027 0.000 0.864 57 N CB -0.134 38.370 38.487 0.028 0.000 1.006 57 N HN 0.267 nan 8.380 nan 0.000 0.430 58 D N 1.871 122.296 120.400 0.042 0.000 2.434 58 D HA 0.055 4.695 4.640 -0.000 0.000 0.252 58 D C 0.188 176.506 176.300 0.031 0.000 1.185 58 D CA 0.765 54.794 54.000 0.049 0.000 0.886 58 D CB 0.680 41.531 40.800 0.085 0.000 1.148 58 D HN 0.247 nan 8.370 nan 0.000 0.483 59 E N 0.996 121.207 120.200 0.018 0.000 2.359 59 E HA 0.080 4.430 4.350 -0.000 0.000 0.255 59 E C 1.486 178.088 176.600 0.003 0.000 1.191 59 E CA -0.733 55.668 56.400 0.002 0.000 0.952 59 E CB 1.118 30.814 29.700 -0.006 0.000 1.152 59 E HN 0.332 nan 8.360 nan 0.000 0.496 60 K N 0.570 120.963 120.400 -0.012 0.000 2.074 60 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 60 K C 1.377 177.974 176.600 -0.005 0.000 1.048 60 K CA 1.750 58.030 56.287 -0.012 0.000 0.926 60 K CB -0.092 32.393 32.500 -0.025 0.000 0.713 60 K HN 0.251 nan 8.250 nan 0.000 0.444 61 E N 0.908 121.099 120.200 -0.015 0.000 2.051 61 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 61 E C 2.144 178.721 176.600 -0.039 0.000 0.991 61 E CA 2.048 58.431 56.400 -0.027 0.000 0.799 61 E CB -0.621 29.060 29.700 -0.031 0.000 0.748 61 E HN 0.389 nan 8.360 nan 0.000 0.449 62 T N 0.859 115.395 114.554 -0.029 0.000 2.788 62 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 62 T C 1.825 176.513 174.700 -0.020 0.000 1.044 62 T CA 0.804 62.875 62.100 -0.049 0.000 1.139 62 T CB -0.182 68.682 68.868 -0.006 0.000 0.867 62 T HN 0.051 nan 8.240 nan 0.000 0.454 63 L N 0.270 121.537 121.223 0.073 0.000 2.072 63 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 63 L C 2.344 179.309 176.870 0.159 0.000 1.079 63 L CA 1.011 55.968 54.840 0.195 0.000 0.752 63 L CB -0.479 41.659 42.059 0.131 0.000 0.906 63 L HN 0.246 nan 8.230 nan 0.000 0.436 64 L N -1.049 120.205 121.223 0.052 0.000 2.291 64 L HA -0.110 4.230 4.340 -0.000 0.000 0.214 64 L C 2.513 179.365 176.870 -0.030 0.000 1.120 64 L CA 0.447 55.301 54.840 0.024 0.000 0.799 64 L CB -0.329 41.733 42.059 0.004 0.000 0.925 64 L HN 0.169 nan 8.230 nan 0.000 0.446 65 S N -1.451 114.184 115.700 -0.107 0.000 2.447 65 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 65 S C 1.717 176.187 174.600 -0.217 0.000 1.006 65 S CA 0.627 58.711 58.200 -0.192 0.000 0.957 65 S CB -0.337 62.707 63.200 -0.260 0.000 0.773 65 S HN 0.482 nan 8.310 nan 0.000 0.507 66 H N 1.301 120.345 119.070 -0.044 0.000 2.524 66 H HA 0.129 4.685 4.556 -0.000 0.000 0.282 66 H C 1.199 176.485 175.328 -0.070 0.000 1.016 66 H CA 0.710 56.728 56.048 -0.050 0.000 1.270 66 H CB -0.227 29.515 29.762 -0.034 0.000 1.394 66 H HN 0.536 nan 8.280 nan 0.000 0.568 67 N N 0.416 119.132 118.700 0.027 0.000 2.336 67 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 67 N C 0.380 175.859 175.510 -0.052 0.000 1.113 67 N CA -0.317 52.722 53.050 -0.020 0.000 0.858 67 N CB 0.573 39.057 38.487 -0.005 0.000 0.970 67 N HN 0.058 nan 8.380 nan 0.000 0.471 68 I N 2.123 122.627 120.570 -0.111 0.000 2.692 68 I HA -0.013 4.157 4.170 -0.000 0.000 0.284 68 I C 0.108 176.104 176.117 -0.201 0.000 1.159 68 I CA -0.684 60.472 61.300 -0.240 0.000 1.423 68 I CB 0.062 37.863 38.000 -0.332 0.000 1.380 68 I HN -0.031 nan 8.210 nan 0.000 0.580 69 F N 5.742 125.678 119.950 -0.024 0.000 2.490 69 F HA 0.609 5.136 4.527 0.000 0.000 0.336 69 F C 0.549 176.337 175.800 -0.020 0.000 1.178 69 F CA -0.083 57.902 58.000 -0.024 0.000 1.301 69 F CB -0.327 38.663 39.000 -0.017 0.000 1.175 69 F HN 0.583 nan 8.300 nan 0.000 0.593 70 S N 0.138 116.007 115.700 0.282 0.000 2.903 70 S HA 0.256 4.726 4.470 -0.000 0.000 0.314 70 S C 0.315 175.012 174.600 0.161 0.000 1.177 70 S CA -0.197 58.108 58.200 0.176 0.000 0.859 70 S CB 1.134 64.373 63.200 0.065 0.000 1.265 70 S HN 0.889 nan 8.310 nan 0.000 0.584 71 Q N 0.514 120.370 119.800 0.093 0.000 2.451 71 Q HA 0.101 4.441 4.340 -0.000 0.000 0.206 71 Q C -0.615 175.410 176.000 0.042 0.000 0.947 71 Q CA 0.743 56.582 55.803 0.061 0.000 0.937 71 Q CB -0.426 28.338 28.738 0.044 0.000 1.025 71 Q HN 0.656 nan 8.270 nan 0.000 0.511 72 D N 1.865 122.291 120.400 0.043 0.000 2.412 72 D HA 0.134 4.774 4.640 -0.000 0.000 0.224 72 D C 1.300 177.616 176.300 0.028 0.000 1.093 72 D CA -0.476 53.541 54.000 0.029 0.000 0.850 72 D CB 0.742 41.555 40.800 0.021 0.000 1.046 72 D HN 0.328 nan 8.370 nan 0.000 0.507 73 I N 0.862 121.447 120.570 0.024 0.000 3.083 73 I HA -0.064 4.106 4.170 -0.000 0.000 0.273 73 I C 0.898 177.025 176.117 0.017 0.000 1.297 73 I CA 0.560 61.873 61.300 0.023 0.000 1.452 73 I CB 0.005 38.018 38.000 0.022 0.000 1.078 73 I HN 0.255 nan 8.210 nan 0.000 0.484 74 L N 1.173 122.405 121.223 0.014 0.000 2.592 74 L HA 0.194 4.534 4.340 -0.000 0.000 0.227 74 L C 1.109 177.970 176.870 -0.015 0.000 1.127 74 L CA -0.014 54.832 54.840 0.009 0.000 0.884 74 L CB -0.354 41.715 42.059 0.017 0.000 1.065 74 L HN 0.203 nan 8.230 nan 0.000 0.457 75 K N 3.235 123.622 120.400 -0.021 0.000 2.447 75 K HA 0.103 4.423 4.320 -0.000 0.000 0.281 75 K C -2.060 174.482 176.600 -0.097 0.000 1.031 75 K CA -1.399 54.863 56.287 -0.042 0.000 1.019 75 K CB 0.706 33.192 32.500 -0.023 0.000 0.918 75 K HN -0.125 nan 8.250 nan 0.000 0.476 76 P HA 0.057 nan 4.420 nan 0.000 0.272 76 P C -0.561 176.559 177.300 -0.300 0.000 1.230 76 P CA -0.212 62.764 63.100 -0.207 0.000 0.788 76 P CB 0.639 32.257 31.700 -0.138 0.000 0.949 77 I N 1.985 122.214 120.570 -0.569 0.000 2.378 77 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 77 I C 0.330 176.211 176.117 -0.393 0.000 0.992 77 I CA -1.080 59.864 61.300 -0.593 0.000 1.154 77 I CB 1.061 38.395 38.000 -1.110 0.000 1.315 77 I HN 0.261 nan 8.210 nan 0.000 0.448 78 L N 7.539 128.684 121.223 -0.129 0.000 2.290 78 L HA 0.513 4.852 4.340 -0.000 0.000 0.284 78 L C 0.349 177.291 176.870 0.121 0.000 1.078 78 L CA 0.620 55.468 54.840 0.012 0.000 0.815 78 L CB 0.855 42.937 42.059 0.040 0.000 1.162 78 L HN 0.829 nan 8.230 nan 0.000 0.435 79 S N 4.204 120.039 115.700 0.225 0.000 2.794 79 S HA 0.641 5.111 4.470 -0.000 0.000 0.299 79 S C -1.369 173.437 174.600 0.344 0.000 1.179 79 S CA -0.838 57.546 58.200 0.307 0.000 0.838 79 S CB 1.385 64.838 63.200 0.421 0.000 1.206 79 S HN 0.762 nan 8.310 nan 0.000 0.523 80 W N 1.435 122.801 121.300 0.110 0.000 2.998 80 W HA 0.424 5.084 4.660 -0.000 0.000 0.335 80 W C -2.104 174.444 176.519 0.049 0.000 1.110 80 W CA -0.385 57.005 57.345 0.075 0.000 1.230 80 W CB 2.028 31.521 29.460 0.055 0.000 1.405 80 W HN 0.912 nan 8.180 nan 0.000 0.493 81 D N 3.438 123.646 120.400 -0.320 0.000 2.479 81 D HA 0.072 4.712 4.640 -0.000 0.000 0.218 81 D C 1.063 177.310 176.300 -0.090 0.000 1.131 81 D CA 0.277 54.177 54.000 -0.167 0.000 0.916 81 D CB 0.938 41.607 40.800 -0.218 0.000 1.022 81 D HN 0.529 nan 8.370 nan 0.000 0.515 82 E N 2.066 122.399 120.200 0.221 0.000 2.070 82 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 82 E C 1.609 178.285 176.600 0.128 0.000 1.004 82 E CA 1.240 57.822 56.400 0.303 0.000 0.805 82 E CB 0.254 30.084 29.700 0.216 0.000 0.744 82 E HN 0.415 nan 8.360 nan 0.000 0.451 83 V N 0.152 120.093 119.914 0.045 0.000 2.287 83 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 83 V C 2.279 178.360 176.094 -0.020 0.000 1.053 83 V CA 2.000 64.305 62.300 0.009 0.000 1.027 83 V CB -0.732 31.084 31.823 -0.012 0.000 0.646 83 V HN 0.509 nan 8.190 nan 0.000 0.447 84 G N -1.327 107.439 108.800 -0.057 0.000 2.880 84 G HA2 0.323 4.283 3.960 -0.000 0.000 0.209 84 G HA3 0.323 4.283 3.960 -0.000 0.000 0.209 84 G C 1.190 175.913 174.900 -0.295 0.000 1.157 84 G CA 0.560 45.613 45.100 -0.079 0.000 0.779 84 G HN 1.057 nan 8.290 nan 0.000 0.539 85 G N 0.269 108.916 108.800 -0.256 0.000 2.246 85 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 85 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 85 G C -0.125 174.268 174.900 -0.844 0.000 1.055 85 G CA 0.264 45.197 45.100 -0.279 0.000 0.851 85 G HN 0.642 nan 8.290 nan 0.000 0.500 86 H N -0.511 118.048 119.070 -0.852 0.000 2.768 86 H HA 0.453 5.009 4.556 -0.000 0.000 0.371 86 H C -2.525 172.051 175.328 -1.252 0.000 1.151 86 H CA -1.602 53.890 56.048 -0.926 0.000 1.165 86 H CB 2.603 32.110 29.762 -0.425 0.000 1.722 86 H HN 0.172 nan 8.280 nan 0.000 0.543 87 P HA 0.172 nan 4.420 nan 0.000 0.278 87 P C -0.586 176.655 177.300 -0.100 0.000 1.238 87 P CA -0.495 62.408 63.100 -0.329 0.000 0.794 87 P CB 1.627 33.348 31.700 0.035 0.000 0.955 88 V N 3.693 123.629 119.914 0.037 0.000 2.525 88 V HA 0.255 4.375 4.120 -0.000 0.000 0.299 88 V C -0.078 176.173 176.094 0.261 0.000 1.034 88 V CA -0.711 61.663 62.300 0.123 0.000 0.863 88 V CB 1.678 33.533 31.823 0.054 0.000 0.999 88 V HN 0.410 nan 8.190 nan 0.000 0.423 89 L N 7.257 128.625 121.223 0.243 0.000 2.282 89 L HA 0.794 5.134 4.340 -0.000 0.000 0.288 89 L C -0.769 176.292 176.870 0.318 0.000 1.033 89 L CA 0.085 55.030 54.840 0.176 0.000 0.807 89 L CB 0.896 42.995 42.059 0.067 0.000 1.209 89 L HN 0.798 nan 8.230 nan 0.000 0.423 90 W N 4.207 125.573 121.300 0.109 0.000 3.075 90 W HA 0.584 5.244 4.660 0.000 0.000 0.334 90 W C -1.597 174.982 176.519 0.100 0.000 1.243 90 W CA -0.901 56.532 57.345 0.146 0.000 1.170 90 W CB 1.171 30.741 29.460 0.183 0.000 1.452 90 W HN 0.656 nan 8.180 nan 0.000 0.572 91 N N 1.152 120.068 118.700 0.360 0.000 2.647 91 N HA 0.746 5.486 4.740 -0.000 0.000 0.266 91 N C -1.649 174.096 175.510 0.391 0.000 1.373 91 N CA -0.945 52.222 53.050 0.194 0.000 0.807 91 N CB 2.650 41.163 38.487 0.043 0.000 1.513 91 N HN 0.685 nan 8.380 nan 0.000 0.505 92 R N -0.650 120.024 120.500 0.289 0.000 2.629 92 R HA 0.366 4.706 4.340 -0.000 0.000 0.266 92 R C -1.873 174.525 176.300 0.163 0.000 1.051 92 R CA -0.457 55.804 56.100 0.268 0.000 0.895 92 R CB 1.571 32.095 30.300 0.374 0.000 1.246 92 R HN 0.919 nan 8.270 nan 0.000 0.459 93 Q N 2.238 122.113 119.800 0.124 0.000 2.482 93 Q HA 0.582 4.922 4.340 -0.000 0.000 0.286 93 Q C -2.935 173.107 176.000 0.070 0.000 1.007 93 Q CA -2.369 53.483 55.803 0.083 0.000 0.801 93 Q CB 3.080 31.854 28.738 0.060 0.000 1.455 93 Q HN 0.292 nan 8.270 nan 0.000 0.398 94 P HA 0.014 nan 4.420 nan 0.000 0.271 94 P C 0.052 177.380 177.300 0.047 0.000 1.220 94 P CA -0.361 62.768 63.100 0.048 0.000 0.768 94 P CB 0.595 32.319 31.700 0.039 0.000 0.848 95 L N 4.502 125.761 121.223 0.060 0.000 2.141 95 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 95 L C 1.452 178.370 176.870 0.079 0.000 1.094 95 L CA 1.936 56.819 54.840 0.072 0.000 0.763 95 L CB -1.155 40.966 42.059 0.104 0.000 0.908 95 L HN 0.323 nan 8.230 nan 0.000 0.437 96 N N -1.369 117.374 118.700 0.072 0.000 2.550 96 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 96 N C 1.029 176.584 175.510 0.074 0.000 1.110 96 N CA 0.972 54.070 53.050 0.079 0.000 0.912 96 N CB -0.566 37.957 38.487 0.059 0.000 0.968 96 N HN 0.450 nan 8.380 nan 0.000 0.448 97 S N -1.010 114.723 115.700 0.054 0.000 2.650 97 S HA 0.315 4.785 4.470 -0.000 0.000 0.240 97 S C 0.233 174.848 174.600 0.025 0.000 1.007 97 S CA -0.831 57.396 58.200 0.045 0.000 0.984 97 S CB -0.218 63.001 63.200 0.032 0.000 0.910 97 S HN 0.115 nan 8.310 nan 0.000 0.509 98 L N 3.135 124.355 121.223 -0.005 0.000 2.461 98 L HA 0.371 4.711 4.340 -0.000 0.000 0.272 98 L C 0.372 177.185 176.870 -0.095 0.000 1.197 98 L CA -0.159 54.604 54.840 -0.127 0.000 0.836 98 L CB 0.243 42.092 42.059 -0.350 0.000 1.105 98 L HN 0.414 nan 8.230 nan 0.000 0.477 99 D N 0.232 120.568 120.400 -0.106 0.000 2.689 99 D HA 0.179 4.819 4.640 -0.000 0.000 0.255 99 D C 0.375 176.644 176.300 -0.052 0.000 1.113 99 D CA -0.726 53.288 54.000 0.024 0.000 1.115 99 D CB 0.347 41.173 40.800 0.043 0.000 1.334 99 D HN 0.316 nan 8.370 nan 0.000 0.621 100 N N -0.871 117.876 118.700 0.078 0.000 2.205 100 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 100 N C 0.495 176.004 175.510 -0.002 0.000 1.015 100 N CA 1.314 54.411 53.050 0.078 0.000 0.862 100 N CB -0.403 38.136 38.487 0.087 0.000 0.986 100 N HN 0.444 nan 8.380 nan 0.000 0.429 101 N N -1.100 117.588 118.700 -0.021 0.000 2.205 101 N HA 0.189 4.929 4.740 -0.000 0.000 0.201 101 N C 0.705 176.220 175.510 0.008 0.000 1.128 101 N CA -0.170 52.867 53.050 -0.022 0.000 0.867 101 N CB 0.520 38.974 38.487 -0.055 0.000 0.996 101 N HN 0.023 nan 8.380 nan 0.000 0.503 102 S N 1.246 116.926 115.700 -0.032 0.000 2.353 102 S HA -0.088 4.382 4.470 -0.000 0.000 0.222 102 S C 1.824 176.429 174.600 0.008 0.000 1.035 102 S CA 0.944 59.129 58.200 -0.025 0.000 1.025 102 S CB -0.218 62.936 63.200 -0.077 0.000 0.902 102 S HN 0.302 nan 8.310 nan 0.000 0.440 103 L N -0.350 120.866 121.223 -0.011 0.000 2.141 103 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 103 L C 2.392 179.304 176.870 0.070 0.000 1.094 103 L CA 1.425 56.275 54.840 0.017 0.000 0.763 103 L CB -0.586 41.465 42.059 -0.013 0.000 0.908 103 L HN 0.342 nan 8.230 nan 0.000 0.437 104 Y N 1.196 121.479 120.300 -0.028 0.000 2.145 104 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 104 Y C 2.694 178.582 175.900 -0.020 0.000 1.145 104 Y CA 2.039 60.127 58.100 -0.019 0.000 1.148 104 Y CB -0.479 37.971 38.460 -0.016 0.000 0.981 104 Y HN 0.040 nan 8.280 nan 0.000 0.507 105 T N 0.313 115.032 114.554 0.274 0.000 2.708 105 T HA -0.273 4.077 4.350 -0.000 0.000 0.266 105 T C 1.825 176.567 174.700 0.069 0.000 1.037 105 T CA 1.739 63.941 62.100 0.169 0.000 1.146 105 T CB -0.351 68.575 68.868 0.098 0.000 0.865 105 T HN 0.472 nan 8.240 nan 0.000 0.435 106 Q N 0.064 119.893 119.800 0.047 0.000 2.096 106 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 106 Q C 2.295 178.290 176.000 -0.008 0.000 0.982 106 Q CA 1.210 57.027 55.803 0.024 0.000 0.850 106 Q CB -0.239 28.521 28.738 0.036 0.000 0.901 106 Q HN 0.377 nan 8.270 nan 0.000 0.422 107 L N 1.009 122.207 121.223 -0.042 0.000 2.056 107 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 107 L C 2.131 178.925 176.870 -0.127 0.000 1.078 107 L CA 2.145 56.925 54.840 -0.099 0.000 0.749 107 L CB -0.549 41.411 42.059 -0.166 0.000 0.901 107 L HN 0.299 nan 8.230 nan 0.000 0.433 108 E N -1.111 119.011 120.200 -0.129 0.000 2.051 108 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 108 E C 2.113 178.670 176.600 -0.072 0.000 0.991 108 E CA 1.442 57.780 56.400 -0.104 0.000 0.799 108 E CB -0.042 29.647 29.700 -0.018 0.000 0.748 108 E HN 0.383 nan 8.360 nan 0.000 0.449 109 M N 0.290 119.864 119.600 -0.043 0.000 2.159 109 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 109 M C 2.388 178.643 176.300 -0.075 0.000 1.063 109 M CA 0.854 56.128 55.300 -0.044 0.000 1.110 109 M CB -0.827 31.761 32.600 -0.020 0.000 1.374 109 M HN 0.267 nan 8.290 nan 0.000 0.411 110 L N 0.696 121.873 121.223 -0.077 0.000 2.005 110 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 110 L C 2.498 179.259 176.870 -0.182 0.000 1.072 110 L CA 1.640 56.424 54.840 -0.093 0.000 0.744 110 L CB -0.895 41.134 42.059 -0.050 0.000 0.895 110 L HN 0.210 nan 8.230 nan 0.000 0.433 111 V N -2.485 117.301 119.914 -0.213 0.000 2.343 111 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 111 V C 2.259 178.133 176.094 -0.367 0.000 1.051 111 V CA 1.885 63.969 62.300 -0.359 0.000 1.036 111 V CB -1.344 30.331 31.823 -0.247 0.000 0.654 111 V HN 0.641 nan 8.190 nan 0.000 0.451 112 Q N 1.122 120.798 119.800 -0.206 0.000 2.135 112 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 112 Q C 2.389 178.291 176.000 -0.163 0.000 0.981 112 Q CA 1.785 57.498 55.803 -0.149 0.000 0.856 112 Q CB -0.617 28.073 28.738 -0.081 0.000 0.902 112 Q HN 0.793 nan 8.270 nan 0.000 0.425 113 G N 0.689 109.386 108.800 -0.173 0.000 2.408 113 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 113 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 113 G C 1.488 176.257 174.900 -0.219 0.000 1.150 113 G CA 0.776 45.781 45.100 -0.158 0.000 0.776 113 G HN 0.410 nan 8.290 nan 0.000 0.542 114 A N 0.977 123.587 122.820 -0.350 0.000 1.898 114 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 114 A C 2.143 179.523 177.584 -0.340 0.000 1.181 114 A CA 1.805 53.575 52.037 -0.446 0.000 0.620 114 A CB -0.361 18.061 19.000 -0.962 0.000 0.819 114 A HN 0.434 nan 8.150 nan 0.000 0.442 115 E N -0.448 119.516 120.200 -0.393 0.000 2.110 115 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 115 E C 2.282 178.885 176.600 0.005 0.000 0.988 115 E CA 0.985 57.361 56.400 -0.039 0.000 0.804 115 E CB -0.180 29.506 29.700 -0.023 0.000 0.745 115 E HN 0.515 nan 8.360 nan 0.000 0.458 116 R N 0.475 120.943 120.500 -0.052 0.000 2.096 116 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 116 R C 2.127 178.416 176.300 -0.018 0.000 1.127 116 R CA 0.824 56.914 56.100 -0.016 0.000 0.968 116 R CB -0.227 30.064 30.300 -0.014 0.000 0.861 116 R HN 0.188 nan 8.270 nan 0.000 0.440 117 L N 0.923 122.096 121.223 -0.084 0.000 2.675 117 L HA -0.044 4.296 4.340 -0.000 0.000 0.238 117 L C 0.160 177.044 176.870 0.023 0.000 1.155 117 L CA 0.105 54.891 54.840 -0.091 0.000 0.881 117 L CB -0.450 41.526 42.059 -0.138 0.000 1.008 117 L HN 0.257 nan 8.230 nan 0.000 0.443 118 Q N 0.000 119.837 119.800 0.062 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 118 Q CB 0.000 28.779 28.738 0.069 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481