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 1n5b_1_B DATA FIRST_RESID 3 DATA SEQUENCE SFEQAITQLF QQLSLSIPDT IEPVIGVKVG EFACHITEHP VGQILMFTLP DATA SEQUENCE SLDNNNEKET LLSHNIFSQD ILKPILSWDE VGGHPVLWNR QPLNNLDNNS DATA SEQUENCE LYTQLEMLVQ GAERLQTXXX XXXXRSFS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.668 174.600 0.113 0.000 1.055 3 S CA 0.000 58.245 58.200 0.075 0.000 1.107 3 S CB 0.000 63.246 63.200 0.077 0.000 0.593 4 F N 3.336 123.287 119.950 0.001 0.000 2.163 4 F HA 0.267 4.745 4.527 -0.082 0.000 0.297 4 F C 1.742 177.532 175.800 -0.016 0.000 1.094 4 F CA 2.215 60.215 58.000 0.001 0.000 1.290 4 F CB -0.284 38.718 39.000 0.004 0.000 1.017 4 F HN 0.171 nan 8.300 nan 0.000 0.483 5 E N 0.329 120.425 120.200 -0.173 0.000 2.110 5 E HA -0.258 4.044 4.350 -0.081 0.000 0.193 5 E C 2.164 178.616 176.600 -0.246 0.000 0.988 5 E CA 1.552 57.778 56.400 -0.291 0.000 0.804 5 E CB -0.611 29.024 29.700 -0.108 0.000 0.745 5 E HN 0.640 nan 8.360 nan 0.000 0.458 6 Q N -0.081 119.642 119.800 -0.128 0.000 2.167 6 Q HA -0.077 4.215 4.340 -0.081 0.000 0.202 6 Q C 1.978 177.922 176.000 -0.094 0.000 0.970 6 Q CA 1.281 57.032 55.803 -0.086 0.000 0.855 6 Q CB -0.080 28.640 28.738 -0.031 0.000 0.911 6 Q HN 0.295 nan 8.270 nan 0.000 0.438 7 A N 1.011 123.765 122.820 -0.110 0.000 1.873 7 A HA -0.135 4.136 4.320 -0.081 0.000 0.215 7 A C 1.950 179.460 177.584 -0.124 0.000 1.186 7 A CA 1.101 53.096 52.037 -0.070 0.000 0.616 7 A CB -0.493 18.509 19.000 0.003 0.000 0.823 7 A HN 0.436 nan 8.150 nan 0.000 0.442 8 I N 0.310 120.682 120.570 -0.330 0.000 2.286 8 I HA -0.166 3.956 4.170 -0.081 0.000 0.248 8 I C 2.492 178.455 176.117 -0.257 0.000 1.115 8 I CA 1.900 62.987 61.300 -0.355 0.000 1.392 8 I CB -1.881 35.703 38.000 -0.694 0.000 1.065 8 I HN 0.251 nan 8.210 nan 0.000 0.418 9 T N 0.309 114.717 114.554 -0.245 0.000 2.708 9 T HA -0.254 4.048 4.350 -0.081 0.000 0.266 9 T C 1.866 176.562 174.700 -0.007 0.000 1.037 9 T CA 1.610 63.626 62.100 -0.140 0.000 1.146 9 T CB -0.232 68.563 68.868 -0.121 0.000 0.865 9 T HN 0.391 nan 8.240 nan 0.000 0.435 10 Q N 0.119 119.915 119.800 -0.007 0.000 2.084 10 Q HA -0.122 4.170 4.340 -0.081 0.000 0.202 10 Q C 2.329 178.382 176.000 0.088 0.000 0.978 10 Q CA 1.186 57.009 55.803 0.033 0.000 0.844 10 Q CB -0.244 28.506 28.738 0.021 0.000 0.898 10 Q HN 0.390 nan 8.270 nan 0.000 0.426 11 L N -0.051 121.245 121.223 0.122 0.000 2.056 11 L HA -0.106 4.185 4.340 -0.081 0.000 0.207 11 L C 1.894 178.912 176.870 0.246 0.000 1.078 11 L CA 1.669 56.624 54.840 0.191 0.000 0.749 11 L CB -0.680 41.502 42.059 0.205 0.000 0.901 11 L HN 0.204 nan 8.230 nan 0.000 0.433 12 F N 0.038 119.979 119.950 -0.014 0.000 2.216 12 F HA -0.194 4.285 4.527 -0.081 0.000 0.300 12 F C 2.691 178.489 175.800 -0.003 0.000 1.085 12 F CA 1.603 59.593 58.000 -0.016 0.000 1.326 12 F CB -0.777 38.201 39.000 -0.037 0.000 1.027 12 F HN 0.336 nan 8.300 nan 0.000 0.497 13 Q N 0.169 120.073 119.800 0.173 0.000 2.020 13 Q HA -0.238 4.054 4.340 -0.081 0.000 0.202 13 Q C 2.128 178.162 176.000 0.057 0.000 0.982 13 Q CA 1.863 57.719 55.803 0.088 0.000 0.838 13 Q CB -0.209 28.565 28.738 0.061 0.000 0.899 13 Q HN 0.447 nan 8.270 nan 0.000 0.423 14 Q N -0.082 119.758 119.800 0.067 0.000 2.181 14 Q HA -0.136 4.156 4.340 -0.081 0.000 0.205 14 Q C 1.783 177.824 176.000 0.068 0.000 0.980 14 Q CA 1.062 56.897 55.803 0.052 0.000 0.862 14 Q CB 0.006 28.788 28.738 0.073 0.000 0.905 14 Q HN 0.430 nan 8.270 nan 0.000 0.429 15 L N -0.081 121.176 121.223 0.056 0.000 2.592 15 L HA 0.100 4.392 4.340 -0.081 0.000 0.227 15 L C 0.135 176.980 176.870 -0.042 0.000 1.127 15 L CA -0.217 54.626 54.840 0.005 0.000 0.884 15 L CB 0.255 42.264 42.059 -0.085 0.000 1.065 15 L HN 0.021 nan 8.230 nan 0.000 0.457 16 S N 0.623 116.312 115.700 -0.018 0.000 3.749 16 S HA -0.147 4.274 4.470 -0.081 0.000 0.348 16 S C 0.094 174.664 174.600 -0.050 0.000 1.045 16 S CA 0.419 58.606 58.200 -0.021 0.000 1.051 16 S CB -1.864 61.325 63.200 -0.019 0.000 0.898 16 S HN 0.289 nan 8.310 nan 0.000 0.472 17 L N 1.554 122.732 121.223 -0.076 0.000 2.334 17 L HA 0.483 4.775 4.340 -0.081 0.000 0.275 17 L C 0.949 177.850 176.870 0.052 0.000 1.036 17 L CA -0.693 54.073 54.840 -0.124 0.000 0.807 17 L CB 1.433 43.182 42.059 -0.516 0.000 1.231 17 L HN 0.404 nan 8.230 nan 0.000 0.438 18 S N 2.122 117.863 115.700 0.067 0.000 2.589 18 S HA 0.143 4.564 4.470 -0.081 0.000 0.306 18 S C -0.093 174.627 174.600 0.200 0.000 1.221 18 S CA -0.688 57.575 58.200 0.105 0.000 1.159 18 S CB -0.662 62.580 63.200 0.071 0.000 0.990 18 S HN 0.308 nan 8.310 nan 0.000 0.514 19 I N 5.345 126.005 120.570 0.149 0.000 2.769 19 I HA 0.158 4.279 4.170 -0.081 0.000 0.285 19 I C -1.907 174.226 176.117 0.026 0.000 1.173 19 I CA -1.443 59.919 61.300 0.104 0.000 1.389 19 I CB -0.800 37.228 38.000 0.047 0.000 1.404 19 I HN 0.458 nan 8.210 nan 0.000 0.544 20 P HA 0.130 nan 4.420 nan 0.000 0.276 20 P C -0.016 177.237 177.300 -0.078 0.000 1.243 20 P CA -0.200 62.862 63.100 -0.064 0.000 0.768 20 P CB 0.666 32.286 31.700 -0.133 0.000 0.856 21 D N -0.371 120.003 120.400 -0.043 0.000 2.269 21 D HA -0.050 4.541 4.640 -0.081 0.000 0.208 21 D C 0.644 176.916 176.300 -0.047 0.000 0.963 21 D CA 1.337 55.313 54.000 -0.040 0.000 0.864 21 D CB 0.011 40.798 40.800 -0.022 0.000 0.936 21 D HN 0.274 nan 8.370 nan 0.000 0.505 22 T N 0.272 114.797 114.554 -0.049 0.000 2.770 22 T HA 0.517 4.818 4.350 -0.081 0.000 0.283 22 T C -0.460 174.197 174.700 -0.071 0.000 0.988 22 T CA -0.636 61.439 62.100 -0.043 0.000 0.957 22 T CB 0.369 69.224 68.868 -0.022 0.000 0.930 22 T HN -0.139 nan 8.240 nan 0.000 0.443 23 I N 4.937 125.465 120.570 -0.070 0.000 2.371 23 I HA 0.306 4.428 4.170 -0.081 0.000 0.282 23 I C 0.196 176.308 176.117 -0.008 0.000 1.031 23 I CA -0.897 60.347 61.300 -0.094 0.000 1.180 23 I CB 1.227 39.139 38.000 -0.147 0.000 1.336 23 I HN 0.571 nan 8.210 nan 0.000 0.467 24 E N 7.928 128.130 120.200 0.004 0.000 2.428 24 E HA 0.050 4.352 4.350 -0.081 0.000 0.257 24 E C -1.255 175.416 176.600 0.119 0.000 1.197 24 E CA -1.056 55.374 56.400 0.051 0.000 0.974 24 E CB 0.126 29.853 29.700 0.044 0.000 0.976 24 E HN 0.352 nan 8.360 nan 0.000 0.463 25 P HA -0.087 nan 4.420 nan 0.000 0.216 25 P C -0.190 177.204 177.300 0.156 0.000 1.153 25 P CA 0.977 64.151 63.100 0.123 0.000 0.848 25 P CB 0.355 32.093 31.700 0.063 0.000 0.787 26 V N 2.160 122.154 119.914 0.134 0.000 2.357 26 V HA 0.221 4.293 4.120 -0.081 0.000 0.284 26 V C 0.530 176.704 176.094 0.134 0.000 1.018 26 V CA -0.778 61.611 62.300 0.149 0.000 0.841 26 V CB 1.528 33.438 31.823 0.145 0.000 0.991 26 V HN -0.074 nan 8.190 nan 0.000 0.437 27 I N 3.649 124.305 120.570 0.144 0.000 2.488 27 I HA 0.629 4.750 4.170 -0.081 0.000 0.299 27 I C 0.818 176.964 176.117 0.048 0.000 0.984 27 I CA 0.052 61.412 61.300 0.101 0.000 1.250 27 I CB 1.674 39.728 38.000 0.091 0.000 1.389 27 I HN 0.695 nan 8.210 nan 0.000 0.488 28 G N 3.993 112.817 108.800 0.040 0.000 2.513 28 G HA2 0.630 4.542 3.960 -0.081 0.000 0.317 28 G HA3 0.630 4.542 3.960 -0.081 0.000 0.317 28 G C -1.480 173.378 174.900 -0.069 0.000 1.277 28 G CA -0.331 44.696 45.100 -0.121 0.000 0.955 28 G HN 0.338 nan 8.290 nan 0.000 0.484 29 V N 1.777 121.593 119.914 -0.163 0.000 2.610 29 V HA 0.396 4.467 4.120 -0.081 0.000 0.298 29 V C -0.259 175.740 176.094 -0.158 0.000 1.067 29 V CA -1.022 61.182 62.300 -0.159 0.000 0.894 29 V CB 1.809 33.543 31.823 -0.149 0.000 1.015 29 V HN 0.812 nan 8.190 nan 0.000 0.432 30 K N 3.369 123.686 120.400 -0.137 0.000 2.183 30 K HA 0.718 4.990 4.320 -0.081 0.000 0.274 30 K C -1.110 175.447 176.600 -0.070 0.000 1.009 30 K CA -0.448 55.781 56.287 -0.096 0.000 0.888 30 K CB 1.731 34.175 32.500 -0.093 0.000 1.078 30 K HN 0.476 nan 8.250 nan 0.000 0.459 31 V N 5.215 125.121 119.914 -0.014 0.000 2.266 31 V HA 0.327 4.398 4.120 -0.081 0.000 0.266 31 V C 0.741 176.871 176.094 0.060 0.000 1.036 31 V CA 0.263 62.570 62.300 0.012 0.000 0.828 31 V CB -0.094 31.741 31.823 0.021 0.000 1.081 31 V HN 1.210 nan 8.190 nan 0.000 0.449 32 G N 4.506 113.300 108.800 -0.010 0.000 2.559 32 G HA2 -0.288 3.623 3.960 -0.081 0.000 0.282 32 G HA3 -0.288 3.623 3.960 -0.081 0.000 0.282 32 G C 0.790 175.614 174.900 -0.126 0.000 1.177 32 G CA 0.548 45.619 45.100 -0.047 0.000 0.960 32 G HN 0.776 nan 8.290 nan 0.000 0.540 33 E N 0.334 120.366 120.200 -0.280 0.000 2.478 33 E HA 0.321 4.623 4.350 -0.081 0.000 0.194 33 E C 0.157 176.453 176.600 -0.508 0.000 1.045 33 E CA -0.022 56.113 56.400 -0.442 0.000 0.868 33 E CB 0.067 29.406 29.700 -0.603 0.000 0.885 33 E HN 0.391 nan 8.360 nan 0.000 0.505 34 F N 1.983 121.899 119.950 -0.056 0.000 2.361 34 F HA 0.437 4.919 4.527 -0.077 0.000 0.364 34 F C 0.248 176.000 175.800 -0.080 0.000 1.120 34 F CA -1.115 56.852 58.000 -0.055 0.000 1.102 34 F CB 1.432 40.403 39.000 -0.049 0.000 1.183 34 F HN -0.060 nan 8.300 nan 0.000 0.476 35 A N 3.734 126.597 122.820 0.072 0.000 2.310 35 A HA 0.523 4.794 4.320 -0.081 0.000 0.300 35 A C -0.536 176.988 177.584 -0.101 0.000 1.269 35 A CA -0.459 51.546 52.037 -0.053 0.000 0.909 35 A CB -0.405 18.562 19.000 -0.055 0.000 1.144 35 A HN 0.866 nan 8.150 nan 0.000 0.540 36 C N 2.300 121.478 119.300 -0.203 0.000 2.358 36 C HA 0.668 5.079 4.460 -0.081 0.000 0.342 36 C C 0.066 174.751 174.990 -0.509 0.000 1.234 36 C CA -0.495 58.386 59.018 -0.227 0.000 1.969 36 C CB 0.078 27.747 27.740 -0.119 0.000 2.346 36 C HN 0.916 nan 8.230 nan 0.000 0.525 37 H N 1.231 120.023 119.070 -0.464 0.000 2.469 37 H HA 0.705 5.212 4.556 -0.082 0.000 0.342 37 H C -0.506 174.596 175.328 -0.376 0.000 1.115 37 H CA -0.344 55.365 56.048 -0.564 0.000 1.204 37 H CB 0.784 29.817 29.762 -1.215 0.000 1.492 37 H HN 0.488 nan 8.280 nan 0.000 0.499 38 I N 2.154 122.703 120.570 -0.036 0.000 2.436 38 I HA 0.472 4.593 4.170 -0.081 0.000 0.289 38 I C -0.008 176.229 176.117 0.201 0.000 1.010 38 I CA -0.408 60.954 61.300 0.104 0.000 1.098 38 I CB 2.017 40.110 38.000 0.155 0.000 1.266 38 I HN 0.559 nan 8.210 nan 0.000 0.434 39 T N 3.632 118.296 114.554 0.182 0.000 2.762 39 T HA 0.291 4.592 4.350 -0.081 0.000 0.301 39 T C -1.739 172.872 174.700 -0.149 0.000 1.299 39 T CA -0.597 61.536 62.100 0.054 0.000 1.005 39 T CB 2.037 70.953 68.868 0.079 0.000 1.377 39 T HN 0.687 nan 8.240 nan 0.000 0.504 40 E N 1.603 121.537 120.200 -0.444 0.000 2.134 40 E HA 0.429 4.730 4.350 -0.081 0.000 0.278 40 E C -1.389 175.158 176.600 -0.090 0.000 0.959 40 E CA -0.572 55.599 56.400 -0.381 0.000 0.783 40 E CB 0.434 29.731 29.700 -0.671 0.000 1.095 40 E HN 0.647 nan 8.360 nan 0.000 0.399 41 H N 5.814 124.807 119.070 -0.129 0.000 3.218 41 H HA 0.172 4.679 4.556 -0.082 0.000 0.300 41 H C -2.977 172.305 175.328 -0.077 0.000 1.304 41 H CA -1.174 54.815 56.048 -0.099 0.000 1.562 41 H CB 1.489 31.195 29.762 -0.094 0.000 2.216 41 H HN 0.461 nan 8.280 nan 0.000 0.371 42 P HA 0.110 nan 4.420 nan 0.000 0.289 42 P C -0.184 176.995 177.300 -0.201 0.000 1.299 42 P CA -0.545 62.291 63.100 -0.440 0.000 0.766 42 P CB 1.353 32.838 31.700 -0.359 0.000 1.226 43 V N 0.032 119.845 119.914 -0.168 0.000 2.584 43 V HA 0.200 4.272 4.120 -0.081 0.000 0.303 43 V C 1.811 177.862 176.094 -0.072 0.000 1.035 43 V CA 1.898 64.134 62.300 -0.107 0.000 1.172 43 V CB -0.875 30.898 31.823 -0.082 0.000 0.896 43 V HN 1.115 nan 8.190 nan 0.000 0.486 44 G N 3.435 112.204 108.800 -0.051 0.000 2.175 44 G HA2 -0.168 3.744 3.960 -0.081 0.000 0.244 44 G HA3 -0.168 3.744 3.960 -0.081 0.000 0.244 44 G C 0.002 174.903 174.900 0.002 0.000 0.982 44 G CA -0.102 44.989 45.100 -0.015 0.000 0.641 44 G HN 0.628 nan 8.290 nan 0.000 0.527 45 Q N 0.206 119.998 119.800 -0.013 0.000 2.340 45 Q HA 0.571 4.863 4.340 -0.081 0.000 0.268 45 Q C -0.237 175.786 176.000 0.039 0.000 1.031 45 Q CA -0.719 55.099 55.803 0.026 0.000 0.804 45 Q CB 2.089 30.840 28.738 0.023 0.000 1.286 45 Q HN 0.277 nan 8.270 nan 0.000 0.448 46 I N 3.423 124.047 120.570 0.090 0.000 2.325 46 I HA 0.265 4.387 4.170 -0.081 0.000 0.291 46 I C -0.021 176.189 176.117 0.155 0.000 1.019 46 I CA -0.668 60.707 61.300 0.125 0.000 1.302 46 I CB 0.657 38.764 38.000 0.179 0.000 1.401 46 I HN 0.455 nan 8.210 nan 0.000 0.485 47 L N 8.310 129.629 121.223 0.160 0.000 2.322 47 L HA 0.606 4.897 4.340 -0.081 0.000 0.281 47 L C -0.696 176.318 176.870 0.240 0.000 1.014 47 L CA -0.103 54.868 54.840 0.219 0.000 0.815 47 L CB 1.347 43.523 42.059 0.195 0.000 1.247 47 L HN 0.488 nan 8.230 nan 0.000 0.421 48 M N 6.173 125.940 119.600 0.277 0.000 2.326 48 M HA 0.528 4.959 4.480 -0.081 0.000 0.306 48 M C -1.443 175.054 176.300 0.328 0.000 1.054 48 M CA -0.516 54.904 55.300 0.201 0.000 0.922 48 M CB 1.973 34.650 32.600 0.128 0.000 1.632 48 M HN 0.600 nan 8.290 nan 0.000 0.436 49 F N -0.398 119.666 119.950 0.190 0.000 2.631 49 F HA 0.905 5.382 4.527 -0.083 0.000 0.308 49 F C -0.983 174.943 175.800 0.210 0.000 1.097 49 F CA -0.775 57.343 58.000 0.197 0.000 0.952 49 F CB 1.758 40.850 39.000 0.153 0.000 1.307 49 F HN 0.465 nan 8.300 nan 0.000 0.450 50 T N 1.887 116.669 114.554 0.380 0.000 2.896 50 T HA 0.668 4.970 4.350 -0.081 0.000 0.297 50 T C -1.771 173.093 174.700 0.273 0.000 1.108 50 T CA -0.566 61.703 62.100 0.281 0.000 1.004 50 T CB 1.372 70.335 68.868 0.159 0.000 1.159 50 T HN 0.656 nan 8.240 nan 0.000 0.499 51 L N 5.893 127.230 121.223 0.189 0.000 2.360 51 L HA 0.424 4.715 4.340 -0.081 0.000 0.265 51 L C -1.676 175.232 176.870 0.063 0.000 1.066 51 L CA -1.653 53.220 54.840 0.054 0.000 0.929 51 L CB 0.616 42.601 42.059 -0.123 0.000 1.306 51 L HN 0.516 nan 8.230 nan 0.000 0.434 52 P HA 0.197 nan 4.420 nan 0.000 0.273 52 P C -0.613 176.735 177.300 0.080 0.000 1.250 52 P CA -0.427 62.752 63.100 0.132 0.000 0.793 52 P CB 0.923 32.688 31.700 0.110 0.000 1.011 53 S N 0.078 115.835 115.700 0.095 0.000 2.577 53 S HA 0.425 4.847 4.470 -0.081 0.000 0.294 53 S C 0.446 175.102 174.600 0.094 0.000 1.161 53 S CA -0.810 57.435 58.200 0.076 0.000 1.143 53 S CB -0.325 62.904 63.200 0.048 0.000 0.991 53 S HN 0.262 nan 8.310 nan 0.000 0.475 54 L N 1.914 123.206 121.223 0.114 0.000 2.776 54 L HA 0.563 4.854 4.340 -0.081 0.000 0.165 54 L C 0.077 177.014 176.870 0.111 0.000 1.145 54 L CA -0.707 54.205 54.840 0.119 0.000 1.230 54 L CB 0.124 42.279 42.059 0.159 0.000 2.044 54 L HN 0.554 nan 8.230 nan 0.000 0.484 55 D N -1.302 119.164 120.400 0.110 0.000 2.977 55 D HA 0.095 4.687 4.640 -0.081 0.000 0.220 55 D C -0.052 176.298 176.300 0.084 0.000 1.267 55 D CA -0.395 53.659 54.000 0.091 0.000 0.884 55 D CB 1.452 42.297 40.800 0.074 0.000 1.667 55 D HN 0.455 nan 8.370 nan 0.000 0.536 56 N N 1.053 119.798 118.700 0.075 0.000 2.417 56 N HA -0.211 4.480 4.740 -0.081 0.000 0.187 56 N C 0.784 176.319 175.510 0.042 0.000 1.027 56 N CA 1.109 54.192 53.050 0.055 0.000 0.891 56 N CB -0.094 38.421 38.487 0.047 0.000 0.956 56 N HN 0.253 nan 8.380 nan 0.000 0.442 57 N N 0.378 119.105 118.700 0.045 0.000 2.244 57 N HA -0.065 4.627 4.740 -0.081 0.000 0.183 57 N C -0.266 175.267 175.510 0.037 0.000 1.016 57 N CA 0.523 53.596 53.050 0.037 0.000 0.866 57 N CB -0.410 38.100 38.487 0.038 0.000 0.980 57 N HN 0.360 nan 8.380 nan 0.000 0.430 58 N N 2.247 120.977 118.700 0.051 0.000 2.492 58 N HA -0.024 4.668 4.740 -0.081 0.000 0.262 58 N C 0.227 175.760 175.510 0.038 0.000 1.202 58 N CA 0.356 53.438 53.050 0.054 0.000 0.926 58 N CB 1.034 39.571 38.487 0.083 0.000 1.078 58 N HN 0.250 nan 8.380 nan 0.000 0.454 59 E N 1.535 121.751 120.200 0.028 0.000 2.314 59 E HA 0.125 4.427 4.350 -0.081 0.000 0.262 59 E C 0.654 177.263 176.600 0.015 0.000 1.093 59 E CA -0.292 56.116 56.400 0.013 0.000 0.908 59 E CB 0.836 30.538 29.700 0.004 0.000 1.091 59 E HN 0.308 nan 8.360 nan 0.000 0.425 60 K N 1.448 121.850 120.400 0.003 0.000 2.020 60 K HA -0.231 4.041 4.320 -0.081 0.000 0.212 60 K C 1.639 178.243 176.600 0.006 0.000 1.050 60 K CA 2.129 58.418 56.287 0.003 0.000 0.929 60 K CB -0.122 32.372 32.500 -0.011 0.000 0.714 60 K HN 0.442 nan 8.250 nan 0.000 0.443 61 E N 0.270 120.467 120.200 -0.006 0.000 2.118 61 E HA -0.140 4.162 4.350 -0.081 0.000 0.195 61 E C 2.069 178.651 176.600 -0.029 0.000 0.992 61 E CA 1.623 58.013 56.400 -0.018 0.000 0.804 61 E CB -0.467 29.219 29.700 -0.024 0.000 0.741 61 E HN 0.236 nan 8.360 nan 0.000 0.458 62 T N 0.842 115.383 114.554 -0.021 0.000 2.708 62 T HA -0.090 4.211 4.350 -0.081 0.000 0.266 62 T C 1.841 176.531 174.700 -0.018 0.000 1.037 62 T CA 0.927 63.003 62.100 -0.041 0.000 1.146 62 T CB -0.257 68.608 68.868 -0.006 0.000 0.865 62 T HN 0.064 nan 8.240 nan 0.000 0.435 63 L N 0.344 121.610 121.223 0.072 0.000 2.056 63 L HA 0.004 4.295 4.340 -0.081 0.000 0.207 63 L C 2.397 179.359 176.870 0.154 0.000 1.078 63 L CA 1.069 56.018 54.840 0.181 0.000 0.749 63 L CB -0.484 41.658 42.059 0.137 0.000 0.901 63 L HN 0.249 nan 8.230 nan 0.000 0.433 64 L N -1.205 120.054 121.223 0.060 0.000 2.376 64 L HA -0.124 4.167 4.340 -0.081 0.000 0.219 64 L C 2.560 179.423 176.870 -0.010 0.000 1.133 64 L CA 0.427 55.288 54.840 0.035 0.000 0.816 64 L CB -0.306 41.762 42.059 0.014 0.000 0.933 64 L HN 0.180 nan 8.230 nan 0.000 0.449 65 S N -1.404 114.252 115.700 -0.075 0.000 2.399 65 S HA -0.149 4.273 4.470 -0.081 0.000 0.231 65 S C 1.798 176.296 174.600 -0.170 0.000 1.022 65 S CA 0.692 58.800 58.200 -0.154 0.000 0.983 65 S CB -0.324 62.742 63.200 -0.223 0.000 0.803 65 S HN 0.481 nan 8.310 nan 0.000 0.480 66 H N 1.589 120.635 119.070 -0.041 0.000 2.489 66 H HA 0.073 4.599 4.556 -0.051 0.000 0.293 66 H C 1.131 176.417 175.328 -0.068 0.000 1.066 66 H CA 0.947 56.966 56.048 -0.049 0.000 1.305 66 H CB -0.144 29.598 29.762 -0.034 0.000 1.386 66 H HN 0.329 nan 8.280 nan 0.000 0.551 67 N N 0.709 119.432 118.700 0.039 0.000 2.398 67 N HA -0.006 4.686 4.740 -0.081 0.000 0.188 67 N C 0.601 176.087 175.510 -0.041 0.000 1.122 67 N CA -0.096 52.947 53.050 -0.012 0.000 0.866 67 N CB 0.168 38.656 38.487 0.001 0.000 0.970 67 N HN 0.204 nan 8.380 nan 0.000 0.462 68 I N 2.078 122.590 120.570 -0.096 0.000 2.754 68 I HA 0.013 4.135 4.170 -0.081 0.000 0.285 68 I C 0.200 176.217 176.117 -0.166 0.000 1.166 68 I CA -0.873 60.300 61.300 -0.211 0.000 1.417 68 I CB 0.081 37.889 38.000 -0.320 0.000 1.382 68 I HN -0.007 nan 8.210 nan 0.000 0.588 69 F N 5.448 125.385 119.950 -0.023 0.000 2.490 69 F HA 0.581 5.085 4.527 -0.038 0.000 0.336 69 F C 0.541 176.329 175.800 -0.020 0.000 1.178 69 F CA -0.107 57.879 58.000 -0.024 0.000 1.301 69 F CB -0.324 38.667 39.000 -0.015 0.000 1.175 69 F HN 0.565 nan 8.300 nan 0.000 0.593 70 S N 0.633 116.485 115.700 0.255 0.000 2.840 70 S HA 0.289 4.711 4.470 -0.081 0.000 0.307 70 S C 0.237 174.928 174.600 0.153 0.000 1.180 70 S CA -0.301 57.993 58.200 0.157 0.000 0.846 70 S CB 1.244 64.477 63.200 0.056 0.000 1.233 70 S HN 0.855 nan 8.310 nan 0.000 0.548 71 Q N -0.223 119.633 119.800 0.094 0.000 2.435 71 Q HA 0.171 4.462 4.340 -0.081 0.000 0.207 71 Q C -0.405 175.623 176.000 0.047 0.000 0.956 71 Q CA 0.611 56.454 55.803 0.066 0.000 0.917 71 Q CB -0.255 28.513 28.738 0.049 0.000 0.997 71 Q HN 0.598 nan 8.270 nan 0.000 0.497 72 D N 1.568 121.994 120.400 0.045 0.000 2.329 72 D HA 0.118 4.709 4.640 -0.081 0.000 0.232 72 D C 0.934 177.252 176.300 0.031 0.000 1.088 72 D CA -0.532 53.487 54.000 0.033 0.000 0.835 72 D CB 1.268 42.082 40.800 0.024 0.000 1.078 72 D HN 0.368 nan 8.370 nan 0.000 0.495 73 I N 1.097 121.685 120.570 0.030 0.000 3.176 73 I HA -0.057 4.065 4.170 -0.081 0.000 0.275 73 I C 1.002 177.132 176.117 0.022 0.000 1.298 73 I CA 0.616 61.933 61.300 0.028 0.000 1.445 73 I CB 0.038 38.058 38.000 0.033 0.000 1.075 73 I HN 0.254 nan 8.210 nan 0.000 0.482 74 L N 1.052 122.287 121.223 0.020 0.000 2.592 74 L HA 0.198 4.490 4.340 -0.081 0.000 0.227 74 L C 1.146 178.006 176.870 -0.016 0.000 1.127 74 L CA -0.061 54.788 54.840 0.015 0.000 0.884 74 L CB -0.332 41.743 42.059 0.027 0.000 1.065 74 L HN 0.195 nan 8.230 nan 0.000 0.457 75 K N 3.371 123.757 120.400 -0.024 0.000 2.472 75 K HA 0.065 4.336 4.320 -0.081 0.000 0.280 75 K C -2.084 174.455 176.600 -0.101 0.000 1.028 75 K CA -1.291 54.969 56.287 -0.045 0.000 1.045 75 K CB 0.623 33.107 32.500 -0.026 0.000 0.902 75 K HN -0.122 nan 8.250 nan 0.000 0.478 76 P HA 0.060 nan 4.420 nan 0.000 0.272 76 P C -0.540 176.583 177.300 -0.295 0.000 1.223 76 P CA -0.238 62.739 63.100 -0.205 0.000 0.784 76 P CB 0.676 32.295 31.700 -0.136 0.000 0.923 77 I N 2.688 122.920 120.570 -0.563 0.000 2.359 77 I HA 0.236 4.358 4.170 -0.081 0.000 0.294 77 I C 0.484 176.382 176.117 -0.366 0.000 0.987 77 I CA -1.007 59.936 61.300 -0.594 0.000 1.225 77 I CB 1.010 38.304 38.000 -1.177 0.000 1.366 77 I HN 0.280 nan 8.210 nan 0.000 0.466 78 L N 7.477 128.626 121.223 -0.123 0.000 2.276 78 L HA 0.526 4.817 4.340 -0.081 0.000 0.286 78 L C 0.312 177.256 176.870 0.123 0.000 1.061 78 L CA 0.601 55.450 54.840 0.014 0.000 0.807 78 L CB 0.908 42.986 42.059 0.031 0.000 1.177 78 L HN 0.839 nan 8.230 nan 0.000 0.429 79 S N 4.035 119.868 115.700 0.222 0.000 2.903 79 S HA 0.632 5.054 4.470 -0.081 0.000 0.314 79 S C -1.372 173.425 174.600 0.329 0.000 1.177 79 S CA -0.815 57.562 58.200 0.294 0.000 0.859 79 S CB 1.197 64.634 63.200 0.395 0.000 1.265 79 S HN 0.770 nan 8.310 nan 0.000 0.584 80 W N 1.486 122.842 121.300 0.092 0.000 3.129 80 W HA 0.441 5.050 4.660 -0.085 0.000 0.333 80 W C -2.215 174.298 176.519 -0.010 0.000 1.141 80 W CA -0.345 57.027 57.345 0.046 0.000 1.224 80 W CB 2.056 31.533 29.460 0.028 0.000 1.393 80 W HN 0.901 nan 8.180 nan 0.000 0.499 81 D N 3.233 123.389 120.400 -0.407 0.000 2.443 81 D HA 0.076 4.668 4.640 -0.081 0.000 0.221 81 D C 1.268 177.403 176.300 -0.275 0.000 1.097 81 D CA 0.042 53.852 54.000 -0.317 0.000 0.865 81 D CB 0.971 41.515 40.800 -0.427 0.000 1.034 81 D HN 0.522 nan 8.370 nan 0.000 0.511 82 E N 2.046 122.282 120.200 0.060 0.000 2.268 82 E HA -0.137 4.164 4.350 -0.081 0.000 0.195 82 E C 1.170 177.768 176.600 -0.002 0.000 0.995 82 E CA 0.585 57.075 56.400 0.150 0.000 0.836 82 E CB 0.030 29.809 29.700 0.131 0.000 0.763 82 E HN 0.309 nan 8.360 nan 0.000 0.491 83 V N 1.586 121.442 119.914 -0.098 0.000 2.255 83 V HA -0.120 3.951 4.120 -0.081 0.000 0.243 83 V C 2.524 178.526 176.094 -0.155 0.000 1.038 83 V CA 2.035 64.272 62.300 -0.105 0.000 1.008 83 V CB -0.867 30.890 31.823 -0.111 0.000 0.645 83 V HN 0.531 nan 8.190 nan 0.000 0.449 84 G N -0.900 107.707 108.800 -0.321 0.000 2.464 84 G HA2 0.258 4.170 3.960 -0.081 0.000 0.217 84 G HA3 0.258 4.170 3.960 -0.081 0.000 0.217 84 G C 1.160 175.772 174.900 -0.479 0.000 1.138 84 G CA 0.774 45.624 45.100 -0.417 0.000 0.793 84 G HN 1.215 nan 8.290 nan 0.000 0.539 85 G N 0.593 109.074 108.800 -0.533 0.000 2.303 85 G HA2 -0.120 3.792 3.960 -0.081 0.000 0.260 85 G HA3 -0.120 3.792 3.960 -0.081 0.000 0.260 85 G C -0.051 174.586 174.900 -0.438 0.000 1.106 85 G CA 0.327 45.314 45.100 -0.188 0.000 0.900 85 G HN 1.381 nan 8.290 nan 0.000 0.495 86 H N -3.291 115.178 119.070 -1.001 0.000 3.014 86 H HA 0.599 5.106 4.556 -0.082 0.000 0.337 86 H C -3.358 171.081 175.328 -1.482 0.000 1.320 86 H CA -1.971 53.362 56.048 -1.192 0.000 1.128 86 H CB 1.066 30.543 29.762 -0.474 0.000 1.862 86 H HN 0.083 nan 8.280 nan 0.000 0.536 87 P HA 0.176 nan 4.420 nan 0.000 0.272 87 P C -0.658 176.610 177.300 -0.052 0.000 1.230 87 P CA -0.436 62.516 63.100 -0.246 0.000 0.788 87 P CB 0.950 32.675 31.700 0.042 0.000 0.949 88 V N 2.625 122.571 119.914 0.053 0.000 2.612 88 V HA 0.288 4.359 4.120 -0.081 0.000 0.301 88 V C -0.589 175.643 176.094 0.231 0.000 1.059 88 V CA -0.571 61.803 62.300 0.124 0.000 0.886 88 V CB 1.760 33.613 31.823 0.050 0.000 1.007 88 V HN 0.343 nan 8.190 nan 0.000 0.426 89 L N 6.907 128.263 121.223 0.221 0.000 2.295 89 L HA 0.857 5.148 4.340 -0.081 0.000 0.285 89 L C -0.872 176.187 176.870 0.315 0.000 1.035 89 L CA 0.074 55.012 54.840 0.164 0.000 0.806 89 L CB 1.190 43.276 42.059 0.046 0.000 1.214 89 L HN 0.806 nan 8.230 nan 0.000 0.426 90 W N 4.335 125.685 121.300 0.084 0.000 3.213 90 W HA 0.538 5.158 4.660 -0.065 0.000 0.318 90 W C -1.718 174.852 176.519 0.085 0.000 1.248 90 W CA -0.882 56.535 57.345 0.119 0.000 1.187 90 W CB 1.123 30.663 29.460 0.134 0.000 1.403 90 W HN 0.692 nan 8.180 nan 0.000 0.556 91 N N 1.482 120.395 118.700 0.355 0.000 2.571 91 N HA 0.769 5.460 4.740 -0.081 0.000 0.273 91 N C -1.626 174.116 175.510 0.388 0.000 1.340 91 N CA -0.907 52.258 53.050 0.190 0.000 0.789 91 N CB 2.697 41.213 38.487 0.049 0.000 1.514 91 N HN 0.702 nan 8.380 nan 0.000 0.499 92 R N -0.825 119.851 120.500 0.292 0.000 2.663 92 R HA 0.413 4.705 4.340 -0.081 0.000 0.267 92 R C -1.886 174.522 176.300 0.180 0.000 1.038 92 R CA -0.464 55.807 56.100 0.286 0.000 0.886 92 R CB 1.623 32.170 30.300 0.413 0.000 1.249 92 R HN 0.932 nan 8.270 nan 0.000 0.463 93 Q N 2.177 122.065 119.800 0.147 0.000 2.527 93 Q HA 0.517 4.809 4.340 -0.081 0.000 0.280 93 Q C -2.952 173.104 176.000 0.093 0.000 0.977 93 Q CA -2.085 53.783 55.803 0.108 0.000 0.837 93 Q CB 3.120 31.915 28.738 0.095 0.000 1.454 93 Q HN 0.332 nan 8.270 nan 0.000 0.387 94 P HA 0.021 nan 4.420 nan 0.000 0.276 94 P C 0.050 177.389 177.300 0.065 0.000 1.230 94 P CA -0.355 62.780 63.100 0.060 0.000 0.776 94 P CB 1.086 32.813 31.700 0.046 0.000 0.888 95 L N 3.805 125.067 121.223 0.064 0.000 2.313 95 L HA -0.095 4.197 4.340 -0.081 0.000 0.214 95 L C 2.111 179.017 176.870 0.060 0.000 1.119 95 L CA 1.462 56.348 54.840 0.077 0.000 0.809 95 L CB -1.121 40.990 42.059 0.087 0.000 0.933 95 L HN 0.386 nan 8.230 nan 0.000 0.449 96 N N -0.275 118.453 118.700 0.045 0.000 2.135 96 N HA -0.190 4.502 4.740 -0.081 0.000 0.186 96 N C 0.745 176.276 175.510 0.036 0.000 1.027 96 N CA 1.113 54.184 53.050 0.036 0.000 0.849 96 N CB -0.746 37.757 38.487 0.027 0.000 1.002 96 N HN 0.404 nan 8.380 nan 0.000 0.425 97 N N 0.034 118.757 118.700 0.037 0.000 2.918 97 N HA 0.285 4.976 4.740 -0.081 0.000 0.247 97 N C -1.692 173.845 175.510 0.044 0.000 1.117 97 N CA -0.439 52.633 53.050 0.035 0.000 1.005 97 N CB -0.156 38.350 38.487 0.032 0.000 1.297 97 N HN 0.210 nan 8.380 nan 0.000 0.513 98 L N 2.267 123.517 121.223 0.045 0.000 2.436 98 L HA 0.530 4.822 4.340 -0.081 0.000 0.268 98 L C -1.100 175.796 176.870 0.044 0.000 0.974 98 L CA -0.570 54.302 54.840 0.053 0.000 0.826 98 L CB 1.880 43.978 42.059 0.065 0.000 1.291 98 L HN 0.552 nan 8.230 nan 0.000 0.406 99 D N 0.626 121.053 120.400 0.044 0.000 2.621 99 D HA 0.288 4.880 4.640 -0.081 0.000 0.255 99 D C 0.695 177.018 176.300 0.037 0.000 1.122 99 D CA -0.243 53.778 54.000 0.035 0.000 1.096 99 D CB 0.463 41.280 40.800 0.028 0.000 1.282 99 D HN 0.571 nan 8.370 nan 0.000 0.619 100 N N -0.535 118.179 118.700 0.024 0.000 2.258 100 N HA -0.255 4.437 4.740 -0.081 0.000 0.187 100 N C 0.354 175.877 175.510 0.023 0.000 1.012 100 N CA 0.940 54.001 53.050 0.018 0.000 0.870 100 N CB -0.507 37.979 38.487 -0.001 0.000 0.977 100 N HN 0.257 nan 8.380 nan 0.000 0.434 101 N N -0.577 118.142 118.700 0.031 0.000 2.205 101 N HA 0.161 4.853 4.740 -0.081 0.000 0.201 101 N C 0.741 176.323 175.510 0.120 0.000 1.128 101 N CA -0.192 52.889 53.050 0.052 0.000 0.867 101 N CB 0.751 39.249 38.487 0.018 0.000 0.996 101 N HN 0.106 nan 8.380 nan 0.000 0.503 102 S N 0.926 116.685 115.700 0.097 0.000 2.380 102 S HA -0.066 4.356 4.470 -0.081 0.000 0.217 102 S C 1.794 176.467 174.600 0.122 0.000 1.036 102 S CA 0.933 59.193 58.200 0.101 0.000 1.050 102 S CB -0.433 62.816 63.200 0.083 0.000 1.016 102 S HN 0.244 nan 8.310 nan 0.000 0.419 103 L N -0.040 121.257 121.223 0.124 0.000 2.043 103 L HA -0.208 4.084 4.340 -0.081 0.000 0.212 103 L C 2.425 179.366 176.870 0.118 0.000 1.075 103 L CA 1.929 56.841 54.840 0.120 0.000 0.752 103 L CB -0.720 41.411 42.059 0.120 0.000 0.891 103 L HN 0.390 nan 8.230 nan 0.000 0.432 104 Y N 0.948 121.269 120.300 0.036 0.000 2.165 104 Y HA -0.274 4.228 4.550 -0.081 0.000 0.286 104 Y C 2.666 178.576 175.900 0.016 0.000 1.155 104 Y CA 2.201 60.314 58.100 0.021 0.000 1.164 104 Y CB -0.391 38.077 38.460 0.014 0.000 0.978 104 Y HN 0.044 nan 8.280 nan 0.000 0.513 105 T N 0.161 114.847 114.554 0.220 0.000 2.857 105 T HA -0.198 4.104 4.350 -0.081 0.000 0.266 105 T C 1.784 176.498 174.700 0.023 0.000 1.048 105 T CA 1.438 63.615 62.100 0.129 0.000 1.139 105 T CB -0.227 68.726 68.868 0.140 0.000 0.874 105 T HN 0.480 nan 8.240 nan 0.000 0.455 106 Q N 0.173 119.993 119.800 0.034 0.000 2.084 106 Q HA -0.096 4.196 4.340 -0.081 0.000 0.202 106 Q C 2.271 178.259 176.000 -0.020 0.000 0.978 106 Q CA 1.098 56.916 55.803 0.025 0.000 0.844 106 Q CB -0.211 28.564 28.738 0.063 0.000 0.898 106 Q HN 0.362 nan 8.270 nan 0.000 0.426 107 L N 1.122 122.307 121.223 -0.064 0.000 2.056 107 L HA -0.150 4.142 4.340 -0.081 0.000 0.207 107 L C 2.161 178.934 176.870 -0.161 0.000 1.078 107 L CA 2.089 56.861 54.840 -0.113 0.000 0.749 107 L CB -0.486 41.477 42.059 -0.159 0.000 0.901 107 L HN 0.302 nan 8.230 nan 0.000 0.433 108 E N -1.203 118.869 120.200 -0.212 0.000 2.072 108 E HA -0.232 4.069 4.350 -0.081 0.000 0.191 108 E C 2.121 178.652 176.600 -0.115 0.000 0.985 108 E CA 1.250 57.536 56.400 -0.190 0.000 0.801 108 E CB -0.014 29.575 29.700 -0.185 0.000 0.750 108 E HN 0.368 nan 8.360 nan 0.000 0.452 109 M N 0.396 119.950 119.600 -0.077 0.000 2.159 109 M HA -0.134 4.297 4.480 -0.081 0.000 0.263 109 M C 2.416 178.663 176.300 -0.088 0.000 1.063 109 M CA 0.900 56.164 55.300 -0.060 0.000 1.110 109 M CB -0.897 31.686 32.600 -0.028 0.000 1.374 109 M HN 0.258 nan 8.290 nan 0.000 0.411 110 L N 0.681 121.850 121.223 -0.089 0.000 2.017 110 L HA -0.119 4.173 4.340 -0.081 0.000 0.208 110 L C 2.456 179.206 176.870 -0.201 0.000 1.073 110 L CA 1.545 56.323 54.840 -0.104 0.000 0.745 110 L CB -0.778 41.249 42.059 -0.053 0.000 0.894 110 L HN 0.218 nan 8.230 nan 0.000 0.432 111 V N -2.829 116.946 119.914 -0.232 0.000 2.515 111 V HA -0.241 3.831 4.120 -0.081 0.000 0.250 111 V C 2.202 178.058 176.094 -0.397 0.000 1.058 111 V CA 1.704 63.769 62.300 -0.393 0.000 1.064 111 V CB -1.134 30.538 31.823 -0.251 0.000 0.675 111 V HN 0.631 nan 8.190 nan 0.000 0.461 112 Q N 1.217 120.883 119.800 -0.223 0.000 2.119 112 Q HA -0.008 4.284 4.340 -0.081 0.000 0.201 112 Q C 2.407 178.307 176.000 -0.166 0.000 0.972 112 Q CA 1.659 57.368 55.803 -0.156 0.000 0.847 112 Q CB -0.580 28.106 28.738 -0.087 0.000 0.903 112 Q HN 0.759 nan 8.270 nan 0.000 0.433 113 G N 0.811 109.506 108.800 -0.174 0.000 2.408 113 G HA2 -0.201 3.711 3.960 -0.081 0.000 0.217 113 G HA3 -0.201 3.711 3.960 -0.081 0.000 0.217 113 G C 1.493 176.254 174.900 -0.232 0.000 1.150 113 G CA 0.791 45.796 45.100 -0.159 0.000 0.776 113 G HN 0.404 nan 8.290 nan 0.000 0.542 114 A N 0.837 123.440 122.820 -0.362 0.000 1.930 114 A HA 0.026 4.297 4.320 -0.081 0.000 0.217 114 A C 2.144 179.514 177.584 -0.357 0.000 1.175 114 A CA 1.771 53.523 52.037 -0.475 0.000 0.627 114 A CB -0.306 18.092 19.000 -1.002 0.000 0.815 114 A HN 0.448 nan 8.150 nan 0.000 0.443 115 E N -0.398 119.592 120.200 -0.351 0.000 2.106 115 E HA -0.152 4.150 4.350 -0.081 0.000 0.192 115 E C 2.155 178.752 176.600 -0.005 0.000 0.984 115 E CA 0.815 57.184 56.400 -0.052 0.000 0.806 115 E CB -0.176 29.505 29.700 -0.030 0.000 0.750 115 E HN 0.505 nan 8.360 nan 0.000 0.458 116 R N 0.441 120.912 120.500 -0.048 0.000 2.237 116 R HA -0.043 4.248 4.340 -0.081 0.000 0.219 116 R C 2.156 178.464 176.300 0.014 0.000 1.080 116 R CA 0.530 56.639 56.100 0.016 0.000 0.995 116 R CB -0.114 30.213 30.300 0.044 0.000 0.875 116 R HN 0.221 nan 8.270 nan 0.000 0.462 117 L N 0.412 121.572 121.223 -0.105 0.000 2.478 117 L HA -0.065 4.227 4.340 -0.081 0.000 0.223 117 L C 0.387 177.272 176.870 0.025 0.000 1.140 117 L CA 0.805 55.561 54.840 -0.140 0.000 0.842 117 L CB 0.014 41.975 42.059 -0.163 0.000 0.953 117 L HN 0.142 nan 8.230 nan 0.000 0.452 118 Q N -0.010 119.828 119.800 0.064 0.000 2.368 118 Q HA 0.377 4.668 4.340 -0.081 0.000 0.256 118 Q C -0.719 175.328 176.000 0.078 0.000 0.980 118 Q CA -0.043 55.811 55.803 0.085 0.000 0.887 118 Q CB 1.665 30.469 28.738 0.111 0.000 1.221 118 Q HN 0.029 nan 8.270 nan 0.000 0.458 128 S N 1.959 117.718 115.700 0.099 0.000 2.536 128 S HA 0.902 5.324 4.470 -0.081 0.000 0.298 128 S C -1.341 173.351 174.600 0.154 0.000 1.083 128 S CA -0.588 57.645 58.200 0.056 0.000 0.995 128 S CB 0.950 64.149 63.200 -0.001 0.000 1.058 128 S HN 0.431 nan 8.310 nan 0.000 0.488 129 F N 0.314 120.268 119.950 0.007 0.000 2.686 129 F HA 0.759 5.237 4.527 -0.081 0.000 0.311 129 F C -0.210 175.595 175.800 0.008 0.000 1.128 129 F CA -0.992 57.013 58.000 0.008 0.000 0.946 129 F CB 0.554 39.555 39.000 0.002 0.000 1.336 129 F HN 0.411 nan 8.300 nan 0.000 0.457 130 S N 0.000 115.847 115.700 0.245 0.000 2.498 130 S HA 0.000 4.422 4.470 -0.081 0.000 0.327 130 S CA 0.000 58.269 58.200 0.115 0.000 1.107 130 S CB 0.000 63.284 63.200 0.139 0.000 0.593 130 S HN 0.000 nan 8.310 nan 0.000 0.517