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 1jb4_1_A DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FINHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQHSITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQEF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL HNF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.418 176.600 -0.304 0.000 0.988 4 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 4 K CB 0.000 32.412 32.500 -0.146 0.000 1.064 5 P HA 0.104 nan 4.420 nan 0.000 0.271 5 P C 0.541 177.390 177.300 -0.752 0.000 1.218 5 P CA -0.323 62.322 63.100 -0.758 0.000 0.780 5 P CB 0.577 31.409 31.700 -1.446 0.000 0.901 6 I N 2.578 122.817 120.570 -0.553 0.000 2.248 6 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 6 I C 1.422 177.352 176.117 -0.311 0.000 1.107 6 I CA 1.778 62.885 61.300 -0.321 0.000 1.373 6 I CB -0.485 37.447 38.000 -0.113 0.000 1.055 6 I HN 0.565 nan 8.210 nan 0.000 0.418 7 W N 0.493 121.741 121.300 -0.088 0.000 2.467 7 W HA -0.093 4.567 4.660 -0.000 0.000 0.275 7 W C 1.897 178.285 176.519 -0.218 0.000 1.239 7 W CA 0.497 57.752 57.345 -0.150 0.000 1.266 7 W CB -1.356 28.065 29.460 -0.066 0.000 1.112 7 W HN 0.256 nan 8.180 nan 0.000 0.576 8 E N 0.979 120.946 120.200 -0.388 0.000 2.107 8 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 8 E C 2.283 178.692 176.600 -0.317 0.000 0.982 8 E CA 1.257 57.498 56.400 -0.264 0.000 0.809 8 E CB 0.015 29.483 29.700 -0.387 0.000 0.756 8 E HN 0.039 nan 8.360 nan 0.000 0.459 9 Q N 0.808 120.418 119.800 -0.317 0.000 2.079 9 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 9 Q C 1.897 177.733 176.000 -0.273 0.000 0.974 9 Q CA 1.403 57.058 55.803 -0.246 0.000 0.840 9 Q CB -0.130 28.484 28.738 -0.207 0.000 0.898 9 Q HN 0.372 nan 8.270 nan 0.000 0.430 10 I N -0.642 119.723 120.570 -0.340 0.000 2.163 10 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 10 I C 2.157 177.995 176.117 -0.465 0.000 1.081 10 I CA 1.151 62.176 61.300 -0.457 0.000 1.353 10 I CB -0.769 36.790 38.000 -0.735 0.000 1.054 10 I HN 0.362 nan 8.210 nan 0.000 0.407 11 G N -0.319 108.148 108.800 -0.555 0.000 2.442 11 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 11 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 11 G C 1.795 176.355 174.900 -0.566 0.000 1.141 11 G CA 1.032 45.737 45.100 -0.659 0.000 0.763 11 G HN 0.310 nan 8.290 nan 0.000 0.554 12 S N -0.110 115.249 115.700 -0.568 0.000 2.356 12 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 12 S C 2.655 177.226 174.600 -0.048 0.000 1.032 12 S CA 1.666 59.782 58.200 -0.139 0.000 1.005 12 S CB -0.393 62.758 63.200 -0.081 0.000 0.867 12 S HN 0.440 nan 8.310 nan 0.000 0.449 13 S N 0.031 115.669 115.700 -0.104 0.000 2.356 13 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 13 S C 1.645 176.229 174.600 -0.028 0.000 1.032 13 S CA 1.387 59.547 58.200 -0.066 0.000 1.005 13 S CB -0.617 62.517 63.200 -0.109 0.000 0.867 13 S HN 0.576 nan 8.310 nan 0.000 0.449 14 F N 1.258 121.099 119.950 -0.182 0.000 2.095 14 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 14 F C 1.859 177.565 175.800 -0.158 0.000 1.104 14 F CA 1.528 59.437 58.000 -0.152 0.000 1.232 14 F CB -0.393 38.466 39.000 -0.236 0.000 0.987 14 F HN 0.221 nan 8.300 nan 0.000 0.475 15 I N 1.010 121.620 120.570 0.066 0.000 2.163 15 I HA -0.362 3.808 4.170 -0.000 0.000 0.243 15 I C 2.271 178.393 176.117 0.008 0.000 1.085 15 I CA 1.968 63.229 61.300 -0.065 0.000 1.347 15 I CB -1.151 36.937 38.000 0.145 0.000 1.044 15 I HN 0.318 nan 8.210 nan 0.000 0.408 16 N N -0.720 118.030 118.700 0.083 0.000 2.036 16 N HA -0.344 4.396 4.740 -0.000 0.000 0.195 16 N C 2.240 177.784 175.510 0.056 0.000 1.037 16 N CA 1.555 54.672 53.050 0.112 0.000 0.855 16 N CB -0.158 38.375 38.487 0.077 0.000 1.033 16 N HN 0.409 nan 8.380 nan 0.000 0.423 17 H N -0.834 118.148 119.070 -0.147 0.000 2.353 17 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 17 H C 1.852 177.021 175.328 -0.265 0.000 1.090 17 H CA 2.069 57.984 56.048 -0.221 0.000 1.327 17 H CB -0.628 28.935 29.762 -0.333 0.000 1.383 17 H HN 0.462 nan 8.280 nan 0.000 0.508 18 Y N -0.293 119.656 120.300 -0.586 0.000 2.145 18 Y HA -0.292 4.257 4.550 -0.000 0.000 0.286 18 Y C 1.732 177.377 175.900 -0.426 0.000 1.145 18 Y CA 1.993 59.713 58.100 -0.633 0.000 1.148 18 Y CB -0.534 37.467 38.460 -0.765 0.000 0.981 18 Y HN 0.300 nan 8.280 nan 0.000 0.507 19 Y N -0.165 120.159 120.300 0.040 0.000 2.395 19 Y HA -0.181 4.369 4.550 0.000 0.000 0.293 19 Y C 2.596 178.468 175.900 -0.048 0.000 1.123 19 Y CA 0.941 59.018 58.100 -0.038 0.000 1.227 19 Y CB -0.183 38.279 38.460 0.004 0.000 1.012 19 Y HN 0.197 nan 8.280 nan 0.000 0.552 20 Q N -0.250 119.570 119.800 0.034 0.000 2.050 20 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 20 Q C 2.007 177.962 176.000 -0.076 0.000 0.980 20 Q CA 1.392 57.194 55.803 -0.002 0.000 0.840 20 Q CB -0.171 28.551 28.738 -0.028 0.000 0.898 20 Q HN 0.376 nan 8.270 nan 0.000 0.424 21 L N -0.618 120.465 121.223 -0.234 0.000 2.046 21 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 21 L C 2.025 178.775 176.870 -0.200 0.000 1.077 21 L CA 1.613 56.286 54.840 -0.278 0.000 0.747 21 L CB -0.729 41.047 42.059 -0.471 0.000 0.896 21 L HN 0.186 nan 8.230 nan 0.000 0.432 22 F N 0.442 120.192 119.950 -0.333 0.000 2.171 22 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 22 F C 1.943 177.725 175.800 -0.030 0.000 1.090 22 F CA 1.463 59.329 58.000 -0.223 0.000 1.293 22 F CB 0.072 38.903 39.000 -0.281 0.000 1.013 22 F HN 0.174 nan 8.300 nan 0.000 0.486 23 D N -0.912 119.652 120.400 0.273 0.000 2.348 23 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 23 D C 1.106 177.460 176.300 0.091 0.000 0.998 23 D CA 0.576 54.713 54.000 0.228 0.000 0.873 23 D CB -0.097 40.840 40.800 0.228 0.000 0.925 23 D HN 0.358 nan 8.370 nan 0.000 0.524 24 N N -0.375 118.339 118.700 0.024 0.000 2.166 24 N HA -0.019 4.721 4.740 -0.000 0.000 0.222 24 N C -0.415 175.066 175.510 -0.049 0.000 1.282 24 N CA 0.152 53.197 53.050 -0.008 0.000 0.890 24 N CB 1.905 40.389 38.487 -0.005 0.000 1.114 24 N HN -0.063 nan 8.380 nan 0.000 0.494 25 D N 0.421 120.764 120.400 -0.095 0.000 3.888 25 D HA 0.040 4.680 4.640 -0.000 0.000 0.271 25 D C 1.015 177.205 176.300 -0.184 0.000 1.399 25 D CA -0.114 53.814 54.000 -0.119 0.000 0.775 25 D CB 0.143 40.884 40.800 -0.098 0.000 1.356 25 D HN 0.106 nan 8.370 nan 0.000 0.753 26 R N -0.617 119.732 120.500 -0.252 0.000 2.261 26 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 26 R C 1.104 177.229 176.300 -0.291 0.000 1.141 26 R CA 2.082 57.954 56.100 -0.380 0.000 1.001 26 R CB -0.695 29.218 30.300 -0.645 0.000 0.866 26 R HN 0.149 nan 8.270 nan 0.000 0.468 27 T N -2.892 111.539 114.554 -0.206 0.000 3.160 27 T HA 0.059 4.409 4.350 -0.000 0.000 0.257 27 T C 1.267 175.899 174.700 -0.114 0.000 1.147 27 T CA 0.195 62.202 62.100 -0.154 0.000 1.064 27 T CB 0.269 69.064 68.868 -0.122 0.000 0.949 27 T HN 0.165 nan 8.240 nan 0.000 0.526 28 Q N 0.038 119.762 119.800 -0.127 0.000 2.319 28 Q HA 0.436 4.776 4.340 -0.000 0.000 0.202 28 Q C 1.950 177.889 176.000 -0.103 0.000 0.896 28 Q CA 0.022 55.767 55.803 -0.097 0.000 0.942 28 Q CB -0.227 28.450 28.738 -0.102 0.000 1.083 28 Q HN 0.509 nan 8.270 nan 0.000 0.510 29 L N -0.548 120.600 121.223 -0.126 0.000 2.083 29 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 29 L C 2.045 178.965 176.870 0.084 0.000 1.083 29 L CA 1.328 56.112 54.840 -0.093 0.000 0.752 29 L CB -0.677 41.334 42.059 -0.080 0.000 0.899 29 L HN 0.295 nan 8.230 nan 0.000 0.433 30 G N -0.339 108.553 108.800 0.154 0.000 2.532 30 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.222 30 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.222 30 G C 1.666 176.680 174.900 0.189 0.000 1.102 30 G CA 0.854 46.112 45.100 0.264 0.000 0.742 30 G HN 0.507 nan 8.290 nan 0.000 0.577 31 A N 0.814 123.683 122.820 0.081 0.000 2.070 31 A HA 0.078 4.398 4.320 -0.000 0.000 0.220 31 A C 2.137 179.762 177.584 0.068 0.000 1.159 31 A CA 1.477 53.552 52.037 0.064 0.000 0.656 31 A CB -0.255 18.768 19.000 0.038 0.000 0.800 31 A HN 0.806 nan 8.150 nan 0.000 0.453 32 I N -5.015 115.556 120.570 0.003 0.000 3.883 32 I HA 0.327 4.497 4.170 -0.000 0.000 0.326 32 I C 0.205 176.300 176.117 -0.036 0.000 1.283 32 I CA -0.553 60.743 61.300 -0.007 0.000 1.161 32 I CB -0.688 37.257 38.000 -0.092 0.000 1.012 32 I HN 0.177 nan 8.210 nan 0.000 0.421 33 Y N 1.506 121.927 120.300 0.201 0.000 2.631 33 Y HA 0.767 5.317 4.550 -0.000 0.000 0.328 33 Y C 0.370 176.346 175.900 0.127 0.000 1.118 33 Y CA -1.208 57.002 58.100 0.183 0.000 1.206 33 Y CB 1.327 39.885 38.460 0.163 0.000 1.337 33 Y HN 0.016 nan 8.280 nan 0.000 0.515 34 I N -3.273 117.482 120.570 0.308 0.000 3.264 34 I HA 0.518 4.688 4.170 -0.000 0.000 0.315 34 I C -0.252 175.950 176.117 0.142 0.000 1.154 34 I CA -0.903 60.503 61.300 0.177 0.000 0.962 34 I CB 1.845 39.922 38.000 0.130 0.000 1.265 34 I HN 0.370 nan 8.210 nan 0.000 0.463 35 D N 2.077 122.533 120.400 0.094 0.000 2.133 35 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 35 D C 1.898 178.238 176.300 0.066 0.000 1.001 35 D CA 2.497 56.538 54.000 0.068 0.000 0.844 35 D CB -0.109 40.721 40.800 0.049 0.000 0.944 35 D HN 0.689 nan 8.370 nan 0.000 0.447 36 A N -0.008 122.855 122.820 0.071 0.000 2.238 36 A HA 0.139 4.459 4.320 -0.000 0.000 0.208 36 A C 1.096 178.733 177.584 0.087 0.000 1.177 36 A CA 0.006 52.083 52.037 0.067 0.000 0.804 36 A CB -0.015 19.019 19.000 0.056 0.000 0.823 36 A HN 0.054 nan 8.150 nan 0.000 0.482 37 S N -0.684 115.088 115.700 0.120 0.000 2.573 37 S HA 0.303 4.773 4.470 -0.000 0.000 0.277 37 S C 0.003 174.664 174.600 0.103 0.000 1.346 37 S CA -0.003 58.294 58.200 0.161 0.000 1.034 37 S CB 0.387 63.761 63.200 0.290 0.000 0.879 37 S HN 0.484 nan 8.310 nan 0.000 0.528 38 C N 2.505 121.879 119.300 0.124 0.000 2.634 38 C HA 0.777 5.236 4.460 -0.000 0.000 0.313 38 C C -0.497 174.573 174.990 0.133 0.000 1.198 38 C CA -0.776 58.304 59.018 0.103 0.000 1.605 38 C CB 1.025 28.822 27.740 0.094 0.000 2.196 38 C HN 0.789 nan 8.230 nan 0.000 0.486 39 L N 2.271 123.589 121.223 0.159 0.000 2.410 39 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 39 L C -0.440 176.631 176.870 0.336 0.000 0.983 39 L CA 0.335 55.320 54.840 0.242 0.000 0.822 39 L CB 2.046 44.229 42.059 0.206 0.000 1.285 39 L HN 0.747 nan 8.230 nan 0.000 0.409 40 T N 4.844 119.585 114.554 0.312 0.000 2.912 40 T HA 0.251 4.601 4.350 -0.000 0.000 0.326 40 T C -1.345 173.593 174.700 0.397 0.000 1.080 40 T CA -0.078 62.201 62.100 0.297 0.000 1.000 40 T CB 0.410 69.358 68.868 0.133 0.000 1.008 40 T HN 0.565 nan 8.240 nan 0.000 0.473 41 W N 3.941 125.460 121.300 0.365 0.000 2.314 41 W HA 0.229 4.889 4.660 -0.000 0.000 0.310 41 W C -0.099 176.617 176.519 0.329 0.000 1.075 41 W CA -0.759 56.813 57.345 0.378 0.000 1.253 41 W CB 0.267 29.924 29.460 0.328 0.000 1.238 41 W HN 0.867 nan 8.180 nan 0.000 0.440 42 E N 3.704 123.910 120.200 0.010 0.000 2.238 42 E HA -0.260 4.090 4.350 -0.000 0.000 0.219 42 E C 1.060 177.717 176.600 0.096 0.000 1.275 42 E CA 0.849 57.247 56.400 -0.003 0.000 0.714 42 E CB -1.372 28.355 29.700 0.046 0.000 1.154 42 E HN 0.950 nan 8.360 nan 0.000 0.363 43 G N -0.327 108.521 108.800 0.081 0.000 2.284 43 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.230 43 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.230 43 G C 0.250 175.190 174.900 0.066 0.000 1.021 43 G CA 0.337 45.473 45.100 0.060 0.000 0.619 43 G HN 0.339 nan 8.290 nan 0.000 0.510 44 Q N 1.527 121.412 119.800 0.141 0.000 2.267 44 Q HA 0.624 4.964 4.340 -0.000 0.000 0.255 44 Q C 0.193 176.113 176.000 -0.134 0.000 0.923 44 Q CA 0.048 55.846 55.803 -0.008 0.000 0.925 44 Q CB 0.538 29.329 28.738 0.088 0.000 1.195 44 Q HN 0.577 nan 8.270 nan 0.000 0.417 45 Q N 3.008 122.603 119.800 -0.342 0.000 2.278 45 Q HA 0.392 4.732 4.340 -0.000 0.000 0.257 45 Q C -1.110 174.545 176.000 -0.574 0.000 0.928 45 Q CA -0.099 55.543 55.803 -0.269 0.000 0.932 45 Q CB 1.020 29.674 28.738 -0.141 0.000 1.221 45 Q HN 0.522 nan 8.270 nan 0.000 0.434 46 F N 1.939 121.918 119.950 0.048 0.000 2.443 46 F HA 0.249 4.776 4.527 -0.000 0.000 0.369 46 F C -0.095 175.706 175.800 0.003 0.000 1.090 46 F CA -0.753 57.256 58.000 0.017 0.000 1.129 46 F CB 1.140 40.143 39.000 0.005 0.000 1.367 46 F HN 0.340 nan 8.300 nan 0.000 0.465 47 Q N 1.984 121.834 119.800 0.083 0.000 2.279 47 Q HA 0.638 4.978 4.340 -0.000 0.000 0.256 47 Q C 0.364 176.398 176.000 0.057 0.000 0.937 47 Q CA -0.489 55.350 55.803 0.061 0.000 0.933 47 Q CB 1.763 30.517 28.738 0.027 0.000 1.189 47 Q HN 0.870 nan 8.270 nan 0.000 0.417 48 G N 1.566 110.395 108.800 0.048 0.000 2.697 48 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 48 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 48 G C -0.074 174.833 174.900 0.013 0.000 1.179 48 G CA -0.336 44.785 45.100 0.036 0.000 0.765 48 G HN 0.640 nan 8.290 nan 0.000 0.649 49 K N 0.825 121.232 120.400 0.012 0.000 2.032 49 K HA 0.009 4.329 4.320 -0.000 0.000 0.209 49 K C 2.947 179.528 176.600 -0.032 0.000 1.048 49 K CA 2.401 58.679 56.287 -0.015 0.000 0.927 49 K CB -0.316 32.211 32.500 0.044 0.000 0.712 49 K HN 1.110 nan 8.250 nan 0.000 0.441 50 A N 1.127 123.944 122.820 -0.005 0.000 1.892 50 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 50 A C 2.358 179.930 177.584 -0.020 0.000 1.188 50 A CA 2.287 54.317 52.037 -0.011 0.000 0.631 50 A CB -1.033 17.969 19.000 0.003 0.000 0.822 50 A HN 0.524 nan 8.150 nan 0.000 0.447 51 A N -0.226 122.603 122.820 0.016 0.000 1.877 51 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 51 A C 2.153 179.720 177.584 -0.029 0.000 1.186 51 A CA 1.551 53.630 52.037 0.070 0.000 0.620 51 A CB -0.643 18.467 19.000 0.184 0.000 0.822 51 A HN 0.524 nan 8.150 nan 0.000 0.443 52 I N -0.341 120.182 120.570 -0.078 0.000 2.099 52 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 52 I C 2.375 178.329 176.117 -0.272 0.000 1.066 52 I CA 1.524 62.685 61.300 -0.231 0.000 1.324 52 I CB -0.578 37.188 38.000 -0.390 0.000 1.037 52 I HN 0.161 nan 8.210 nan 0.000 0.401 53 V N 1.136 120.936 119.914 -0.190 0.000 2.324 53 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 53 V C 2.522 178.503 176.094 -0.189 0.000 1.060 53 V CA 2.419 64.628 62.300 -0.151 0.000 1.042 53 V CB -0.861 30.915 31.823 -0.079 0.000 0.650 53 V HN 0.562 nan 8.190 nan 0.000 0.450 54 E N 0.929 121.024 120.200 -0.174 0.000 2.047 54 E HA -0.287 4.063 4.350 -0.000 0.000 0.191 54 E C 2.134 178.562 176.600 -0.286 0.000 0.987 54 E CA 1.803 58.096 56.400 -0.178 0.000 0.799 54 E CB -0.277 29.359 29.700 -0.106 0.000 0.752 54 E HN 0.458 nan 8.360 nan 0.000 0.449 55 K N 0.887 121.031 120.400 -0.428 0.000 2.002 55 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 55 K C 2.131 178.349 176.600 -0.637 0.000 1.048 55 K CA 1.840 57.713 56.287 -0.691 0.000 0.930 55 K CB -0.693 30.960 32.500 -1.412 0.000 0.714 55 K HN 0.313 nan 8.250 nan 0.000 0.438 56 L N 0.571 121.459 121.223 -0.558 0.000 2.127 56 L HA -0.166 4.174 4.340 -0.000 0.000 0.211 56 L C 2.032 178.596 176.870 -0.510 0.000 1.089 56 L CA 1.531 56.043 54.840 -0.547 0.000 0.757 56 L CB -0.359 41.469 42.059 -0.384 0.000 0.899 56 L HN 0.178 nan 8.230 nan 0.000 0.434 57 S N -0.969 114.498 115.700 -0.389 0.000 2.496 57 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 57 S C 1.921 176.338 174.600 -0.305 0.000 0.996 57 S CA 0.896 58.907 58.200 -0.315 0.000 0.927 57 S CB 0.079 63.144 63.200 -0.226 0.000 0.774 57 S HN 0.570 nan 8.310 nan 0.000 0.524 58 S N 0.953 116.446 115.700 -0.345 0.000 2.575 58 S HA 0.260 4.730 4.470 -0.000 0.000 0.215 58 S C 0.445 174.823 174.600 -0.371 0.000 0.966 58 S CA -0.315 57.706 58.200 -0.298 0.000 0.911 58 S CB -0.532 62.515 63.200 -0.255 0.000 0.780 58 S HN 0.325 nan 8.310 nan 0.000 0.514 59 L N 3.375 124.275 121.223 -0.538 0.000 2.534 59 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 59 L C -0.947 175.565 176.870 -0.597 0.000 1.178 59 L CA -1.314 53.057 54.840 -0.782 0.000 0.907 59 L CB 0.221 41.548 42.059 -1.220 0.000 1.164 59 L HN 0.142 nan 8.230 nan 0.000 0.482 60 P HA -0.196 nan 4.420 nan 0.000 0.234 60 P C 0.299 177.612 177.300 0.021 0.000 1.162 60 P CA 0.663 63.669 63.100 -0.157 0.000 0.759 60 P CB -0.128 31.538 31.700 -0.058 0.000 0.813 61 F N 0.548 120.491 119.950 -0.011 0.000 2.590 61 F HA -0.012 4.515 4.527 0.000 0.000 0.389 61 F C 2.083 177.876 175.800 -0.012 0.000 1.049 61 F CA -0.863 57.145 58.000 0.012 0.000 1.199 61 F CB 0.314 39.342 39.000 0.046 0.000 1.058 61 F HN -0.049 nan 8.300 nan 0.000 0.556 62 Q N 3.107 123.019 119.800 0.186 0.000 2.200 62 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 62 Q C -0.015 176.037 176.000 0.086 0.000 0.953 62 Q CA 1.122 56.981 55.803 0.092 0.000 0.851 62 Q CB 0.380 29.155 28.738 0.062 0.000 0.938 62 Q HN 0.597 nan 8.270 nan 0.000 0.488 63 K N 0.074 120.526 120.400 0.087 0.000 2.578 63 K HA 0.445 4.765 4.320 -0.000 0.000 0.250 63 K C -1.866 174.747 176.600 0.021 0.000 0.955 63 K CA -0.637 55.683 56.287 0.055 0.000 0.825 63 K CB 1.128 33.647 32.500 0.032 0.000 1.151 63 K HN 0.168 nan 8.250 nan 0.000 0.432 64 I N 2.535 123.116 120.570 0.018 0.000 2.608 64 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 64 I C -1.688 174.411 176.117 -0.030 0.000 1.049 64 I CA -0.141 61.096 61.300 -0.106 0.000 1.063 64 I CB 2.186 40.044 38.000 -0.237 0.000 1.248 64 I HN 0.632 nan 8.210 nan 0.000 0.424 65 Q N 4.521 124.252 119.800 -0.114 0.000 2.274 65 Q HA 0.463 4.803 4.340 -0.000 0.000 0.268 65 Q C -1.779 174.148 176.000 -0.122 0.000 1.015 65 Q CA -0.478 55.306 55.803 -0.032 0.000 0.775 65 Q CB 1.214 29.948 28.738 -0.007 0.000 1.256 65 Q HN 0.681 nan 8.270 nan 0.000 0.442 66 H N 0.399 119.418 119.070 -0.084 0.000 2.467 66 H HA 0.667 5.223 4.556 -0.000 0.000 0.331 66 H C -0.729 174.568 175.328 -0.050 0.000 1.120 66 H CA -0.140 55.817 56.048 -0.151 0.000 1.270 66 H CB 1.800 31.295 29.762 -0.446 0.000 1.466 66 H HN 0.406 nan 8.280 nan 0.000 0.504 67 S N 3.535 119.321 115.700 0.144 0.000 2.605 67 S HA 0.348 4.818 4.470 -0.000 0.000 0.308 67 S C -0.800 173.866 174.600 0.110 0.000 1.113 67 S CA -0.808 57.453 58.200 0.101 0.000 1.049 67 S CB 0.197 63.442 63.200 0.076 0.000 1.001 67 S HN 0.432 nan 8.310 nan 0.000 0.480 68 I N 5.167 125.775 120.570 0.064 0.000 2.352 68 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 68 I C 1.389 177.502 176.117 -0.008 0.000 1.036 68 I CA 0.316 61.633 61.300 0.027 0.000 1.336 68 I CB 1.110 39.147 38.000 0.062 0.000 1.407 68 I HN 0.736 nan 8.210 nan 0.000 0.497 69 T N 5.488 119.997 114.554 -0.075 0.000 2.901 69 T HA 0.256 4.606 4.350 -0.000 0.000 0.252 69 T C 0.559 175.218 174.700 -0.067 0.000 1.035 69 T CA 0.484 62.550 62.100 -0.056 0.000 1.142 69 T CB 0.389 69.226 68.868 -0.052 0.000 0.869 69 T HN 0.705 nan 8.240 nan 0.000 0.442 70 A N 1.254 123.993 122.820 -0.135 0.000 2.594 70 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 70 A C -1.679 175.832 177.584 -0.122 0.000 1.071 70 A CA -0.967 51.002 52.037 -0.112 0.000 0.685 70 A CB 1.396 20.317 19.000 -0.131 0.000 1.285 70 A HN 0.321 nan 8.150 nan 0.000 0.405 71 Q N 1.036 120.789 119.800 -0.078 0.000 2.340 71 Q HA 0.747 5.087 4.340 -0.000 0.000 0.276 71 Q C -1.954 173.934 176.000 -0.186 0.000 1.048 71 Q CA -0.900 54.837 55.803 -0.109 0.000 0.832 71 Q CB 2.698 31.439 28.738 0.003 0.000 1.373 71 Q HN 0.547 nan 8.270 nan 0.000 0.409 72 D N 0.925 121.114 120.400 -0.353 0.000 2.756 72 D HA 0.463 5.103 4.640 -0.000 0.000 0.226 72 D C -1.204 174.795 176.300 -0.502 0.000 1.186 72 D CA -0.401 53.429 54.000 -0.284 0.000 0.845 72 D CB 1.904 42.637 40.800 -0.112 0.000 1.610 72 D HN 0.608 nan 8.370 nan 0.000 0.465 73 H N -0.255 118.902 119.070 0.146 0.000 2.928 73 H HA 0.539 5.095 4.556 -0.000 0.000 0.371 73 H C -0.694 174.685 175.328 0.085 0.000 1.186 73 H CA -0.647 55.491 56.048 0.151 0.000 1.134 73 H CB 2.117 32.011 29.762 0.221 0.000 1.824 73 H HN 0.030 nan 8.280 nan 0.000 0.554 74 Q N 1.519 121.348 119.800 0.048 0.000 2.309 74 Q HA 0.320 4.660 4.340 -0.000 0.000 0.273 74 Q C -2.974 172.813 176.000 -0.354 0.000 1.040 74 Q CA -2.235 53.371 55.803 -0.329 0.000 0.834 74 Q CB 3.302 31.902 28.738 -0.230 0.000 1.345 74 Q HN 0.389 nan 8.270 nan 0.000 0.414 75 P HA 0.068 nan 4.420 nan 0.000 0.276 75 P C -0.619 176.543 177.300 -0.229 0.000 1.244 75 P CA -0.097 62.762 63.100 -0.402 0.000 0.801 75 P CB 1.188 32.513 31.700 -0.626 0.000 1.006 76 T N -2.492 112.007 114.554 -0.091 0.000 2.942 76 T HA 0.457 4.807 4.350 -0.000 0.000 0.289 76 T C -1.965 172.715 174.700 -0.033 0.000 1.044 76 T CA -2.123 59.944 62.100 -0.055 0.000 1.023 76 T CB 0.770 69.632 68.868 -0.010 0.000 1.123 76 T HN 0.062 nan 8.240 nan 0.000 0.512 77 P HA -0.060 nan 4.420 nan 0.000 0.216 77 P C 0.688 177.989 177.300 0.001 0.000 1.153 77 P CA 1.060 64.151 63.100 -0.014 0.000 0.858 77 P CB 0.012 31.704 31.700 -0.012 0.000 0.789 78 D N -1.325 119.079 120.400 0.006 0.000 2.323 78 D HA 0.071 4.711 4.640 -0.000 0.000 0.239 78 D C 0.121 176.436 176.300 0.025 0.000 1.129 78 D CA 0.361 54.368 54.000 0.012 0.000 0.865 78 D CB -0.243 40.563 40.800 0.010 0.000 0.913 78 D HN -0.016 nan 8.370 nan 0.000 0.517 79 S N -0.819 114.905 115.700 0.041 0.000 3.490 79 S HA -0.172 4.298 4.470 -0.000 0.000 0.301 79 S C 0.589 175.280 174.600 0.152 0.000 1.233 79 S CA 0.227 58.479 58.200 0.086 0.000 0.914 79 S CB -2.093 61.150 63.200 0.070 0.000 1.047 79 S HN 0.426 nan 8.310 nan 0.000 0.602 80 C N 0.924 120.298 119.300 0.123 0.000 2.328 80 C HA 0.782 5.242 4.460 -0.000 0.000 0.378 80 C C 0.792 175.883 174.990 0.168 0.000 1.249 80 C CA -0.753 58.377 59.018 0.187 0.000 2.204 80 C CB 0.379 28.186 27.740 0.111 0.000 2.218 80 C HN 0.605 nan 8.230 nan 0.000 0.564 81 I N 1.608 122.278 120.570 0.167 0.000 2.466 81 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 81 I C -0.495 175.666 176.117 0.073 0.000 1.026 81 I CA -0.142 61.206 61.300 0.079 0.000 1.078 81 I CB 1.242 39.240 38.000 -0.004 0.000 1.249 81 I HN 0.545 nan 8.210 nan 0.000 0.429 82 I N 5.088 125.699 120.570 0.068 0.000 2.460 82 I HA 0.550 4.720 4.170 -0.000 0.000 0.298 82 I C -0.565 175.630 176.117 0.130 0.000 0.989 82 I CA 0.179 61.530 61.300 0.084 0.000 1.173 82 I CB 1.352 39.378 38.000 0.043 0.000 1.338 82 I HN 0.588 nan 8.210 nan 0.000 0.456 83 S N 7.825 123.628 115.700 0.171 0.000 2.569 83 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 83 S C -0.832 173.851 174.600 0.138 0.000 1.111 83 S CA -0.752 57.541 58.200 0.156 0.000 0.887 83 S CB 1.988 65.386 63.200 0.329 0.000 1.095 83 S HN 0.721 nan 8.310 nan 0.000 0.476 84 M N 2.646 122.256 119.600 0.016 0.000 2.321 84 M HA 0.687 5.167 4.480 -0.000 0.000 0.315 84 M C -2.117 174.184 176.300 0.002 0.000 1.052 84 M CA -0.525 54.796 55.300 0.036 0.000 0.936 84 M CB 1.357 33.925 32.600 -0.053 0.000 1.639 84 M HN 0.503 nan 8.290 nan 0.000 0.433 85 V N 5.445 125.411 119.914 0.087 0.000 2.577 85 V HA 0.723 4.843 4.120 -0.000 0.000 0.303 85 V C -0.940 175.008 176.094 -0.243 0.000 1.042 85 V CA -0.666 61.670 62.300 0.061 0.000 0.872 85 V CB 2.058 34.154 31.823 0.455 0.000 0.998 85 V HN 0.738 nan 8.190 nan 0.000 0.423 86 V N 1.778 121.363 119.914 -0.548 0.000 2.876 86 V HA 1.155 5.275 4.120 -0.000 0.000 0.312 86 V C 0.038 175.575 176.094 -0.929 0.000 1.085 86 V CA 0.211 61.861 62.300 -1.083 0.000 0.945 86 V CB 1.386 32.224 31.823 -1.641 0.000 1.017 86 V HN 1.360 nan 8.190 nan 0.000 0.428 87 G N 3.133 111.315 108.800 -1.030 0.000 2.360 87 G HA2 0.458 4.418 3.960 -0.000 0.000 0.276 87 G HA3 0.458 4.418 3.960 -0.000 0.000 0.276 87 G C -1.874 172.908 174.900 -0.196 0.000 1.256 87 G CA -0.408 44.433 45.100 -0.432 0.000 0.890 87 G HN 0.999 nan 8.290 nan 0.000 0.486 88 Q N -0.568 119.306 119.800 0.123 0.000 2.387 88 Q HA 0.726 5.066 4.340 -0.000 0.000 0.273 88 Q C -1.055 175.107 176.000 0.271 0.000 1.089 88 Q CA -0.997 54.947 55.803 0.234 0.000 0.824 88 Q CB 2.714 31.524 28.738 0.119 0.000 1.367 88 Q HN 0.808 nan 8.270 nan 0.000 0.443 89 L N -1.706 119.608 121.223 0.151 0.000 2.381 89 L HA 0.728 5.068 4.340 -0.000 0.000 0.268 89 L C -0.908 175.895 176.870 -0.113 0.000 0.997 89 L CA -0.747 54.017 54.840 -0.128 0.000 0.818 89 L CB 1.657 43.478 42.059 -0.395 0.000 1.310 89 L HN 0.469 nan 8.230 nan 0.000 0.416 90 K N 2.544 122.849 120.400 -0.158 0.000 2.535 90 K HA 0.781 5.101 4.320 -0.000 0.000 0.253 90 K C -1.498 175.011 176.600 -0.151 0.000 0.953 90 K CA -0.390 55.834 56.287 -0.105 0.000 0.863 90 K CB 1.802 34.272 32.500 -0.050 0.000 1.111 90 K HN 1.030 nan 8.250 nan 0.000 0.431 91 A N 4.758 127.485 122.820 -0.154 0.000 2.249 91 A HA 0.420 4.740 4.320 -0.000 0.000 0.314 91 A C 0.136 177.693 177.584 -0.044 0.000 1.290 91 A CA -0.185 51.755 52.037 -0.163 0.000 0.893 91 A CB 0.231 19.093 19.000 -0.230 0.000 1.165 91 A HN 0.996 nan 8.150 nan 0.000 0.530 92 D N 0.950 121.339 120.400 -0.019 0.000 3.771 92 D HA -0.168 4.472 4.640 -0.000 0.000 0.145 92 D C -0.102 176.201 176.300 0.006 0.000 0.892 92 D CA 1.680 55.685 54.000 0.010 0.000 1.080 92 D CB -0.416 40.404 40.800 0.033 0.000 0.498 92 D HN 0.640 nan 8.370 nan 0.000 0.499 93 E N 3.168 123.377 120.200 0.015 0.000 2.280 93 E HA 0.225 4.575 4.350 -0.000 0.000 0.279 93 E C 0.084 176.692 176.600 0.014 0.000 1.325 93 E CA -0.011 56.398 56.400 0.014 0.000 1.486 93 E CB -0.539 29.171 29.700 0.017 0.000 1.466 93 E HN 0.247 nan 8.360 nan 0.000 0.473 94 D N 1.021 121.426 120.400 0.007 0.000 4.136 94 D HA -0.189 4.451 4.640 -0.000 0.000 0.291 94 D C -2.381 173.929 176.300 0.016 0.000 2.238 94 D CA 0.633 54.638 54.000 0.007 0.000 1.141 94 D CB -0.591 40.214 40.800 0.009 0.000 1.027 94 D HN 0.240 nan 8.370 nan 0.000 1.223 95 P HA -0.057 nan 4.420 nan 0.000 0.149 95 P C -0.796 176.513 177.300 0.016 0.000 1.060 95 P CA -0.085 63.025 63.100 0.016 0.000 0.916 95 P CB -0.127 31.585 31.700 0.020 0.000 1.086 96 I N 2.885 123.463 120.570 0.013 0.000 3.055 96 I HA 0.001 4.171 4.170 -0.000 0.000 0.308 96 I C 1.348 177.483 176.117 0.029 0.000 1.224 96 I CA 1.426 62.736 61.300 0.017 0.000 1.443 96 I CB -0.136 37.876 38.000 0.021 0.000 1.318 96 I HN 0.287 nan 8.210 nan 0.000 0.577 97 M N 2.481 122.110 119.600 0.048 0.000 2.691 97 M HA 0.634 5.114 4.480 -0.000 0.000 0.293 97 M C 0.098 176.469 176.300 0.120 0.000 1.259 97 M CA -0.714 54.626 55.300 0.067 0.000 0.827 97 M CB 2.468 35.111 32.600 0.071 0.000 1.753 97 M HN 0.748 nan 8.290 nan 0.000 0.465 98 G N 0.758 109.625 108.800 0.112 0.000 2.441 98 G HA2 0.805 4.765 3.960 -0.000 0.000 0.334 98 G HA3 0.805 4.765 3.960 -0.000 0.000 0.334 98 G C -1.673 173.344 174.900 0.196 0.000 1.161 98 G CA -0.370 44.832 45.100 0.169 0.000 0.935 98 G HN 0.665 nan 8.290 nan 0.000 0.488 99 F N -0.804 119.188 119.950 0.069 0.000 2.668 99 F HA 0.683 5.210 4.527 -0.000 0.000 0.309 99 F C -1.213 174.541 175.800 -0.076 0.000 1.117 99 F CA -1.396 56.532 58.000 -0.121 0.000 0.951 99 F CB 1.631 40.565 39.000 -0.110 0.000 1.323 99 F HN 0.669 nan 8.300 nan 0.000 0.451 100 H N 1.674 120.610 119.070 -0.223 0.000 2.609 100 H HA 0.523 5.079 4.556 0.000 0.000 0.344 100 H C -1.709 173.596 175.328 -0.037 0.000 1.040 100 H CA -0.647 55.264 56.048 -0.229 0.000 1.216 100 H CB 1.770 31.431 29.762 -0.168 0.000 1.529 100 H HN 0.896 nan 8.280 nan 0.000 0.519 101 Q N 4.021 124.054 119.800 0.388 0.000 2.347 101 Q HA 0.247 4.587 4.340 -0.000 0.000 0.271 101 Q C -1.567 174.407 176.000 -0.043 0.000 1.064 101 Q CA -0.843 55.040 55.803 0.134 0.000 0.800 101 Q CB 2.371 31.326 28.738 0.363 0.000 1.304 101 Q HN 0.756 nan 8.270 nan 0.000 0.438 102 E N 3.165 123.153 120.200 -0.354 0.000 2.222 102 E HA 0.537 4.887 4.350 -0.000 0.000 0.267 102 E C -1.604 174.730 176.600 -0.444 0.000 0.884 102 E CA -0.545 55.717 56.400 -0.230 0.000 0.764 102 E CB 0.981 30.591 29.700 -0.149 0.000 1.169 102 E HN 0.471 nan 8.360 nan 0.000 0.413 103 F N 3.033 123.003 119.950 0.035 0.000 2.578 103 F HA 0.465 4.992 4.527 -0.000 0.000 0.311 103 F C -0.883 174.909 175.800 -0.014 0.000 1.094 103 F CA -1.039 56.958 58.000 -0.005 0.000 0.923 103 F CB 1.632 40.586 39.000 -0.077 0.000 1.230 103 F HN 0.313 nan 8.300 nan 0.000 0.450 104 L N 4.289 125.618 121.223 0.176 0.000 2.349 104 L HA 0.684 5.024 4.340 -0.000 0.000 0.278 104 L C -1.501 175.401 176.870 0.054 0.000 0.996 104 L CA -0.405 54.496 54.840 0.101 0.000 0.825 104 L CB 1.220 43.332 42.059 0.088 0.000 1.243 104 L HN 0.530 nan 8.230 nan 0.000 0.412 105 L N 4.427 125.660 121.223 0.016 0.000 2.330 105 L HA 0.695 5.035 4.340 -0.000 0.000 0.271 105 L C -0.462 176.542 176.870 0.223 0.000 1.013 105 L CA -0.808 54.031 54.840 -0.003 0.000 0.816 105 L CB 1.904 43.837 42.059 -0.211 0.000 1.287 105 L HN 0.601 nan 8.230 nan 0.000 0.435 106 K N 1.105 121.639 120.400 0.223 0.000 2.532 106 K HA 0.338 4.658 4.320 -0.000 0.000 0.265 106 K C -1.430 174.998 176.600 -0.287 0.000 0.948 106 K CA -0.749 55.566 56.287 0.046 0.000 0.842 106 K CB 2.270 34.770 32.500 -0.001 0.000 1.392 106 K HN 0.567 nan 8.250 nan 0.000 0.436 107 N N 2.889 121.121 118.700 -0.780 0.000 2.437 107 N HA 0.396 5.136 4.740 -0.000 0.000 0.259 107 N C -1.412 173.841 175.510 -0.428 0.000 0.983 107 N CA -0.426 52.038 53.050 -0.977 0.000 0.937 107 N CB 0.598 38.269 38.487 -1.359 0.000 1.122 107 N HN 0.418 nan 8.380 nan 0.000 0.499 108 I N 3.053 123.463 120.570 -0.267 0.000 2.468 108 I HA 0.276 4.446 4.170 -0.000 0.000 0.285 108 I C -0.317 175.737 176.117 -0.105 0.000 1.039 108 I CA -0.738 60.479 61.300 -0.140 0.000 1.074 108 I CB 1.594 39.553 38.000 -0.067 0.000 1.228 108 I HN 0.650 nan 8.210 nan 0.000 0.436 109 N N 3.940 122.586 118.700 -0.090 0.000 2.829 109 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 109 N C -0.602 174.862 175.510 -0.076 0.000 1.090 109 N CA 1.199 54.212 53.050 -0.062 0.000 0.781 109 N CB -0.976 37.491 38.487 -0.035 0.000 1.124 109 N HN 0.792 nan 8.380 nan 0.000 0.559 110 D N -2.252 118.074 120.400 -0.123 0.000 2.739 110 D HA -0.133 4.507 4.640 -0.000 0.000 0.240 110 D C -0.242 175.985 176.300 -0.123 0.000 1.114 110 D CA 1.478 55.399 54.000 -0.131 0.000 0.695 110 D CB -1.380 39.377 40.800 -0.072 0.000 1.078 110 D HN 0.711 nan 8.370 nan 0.000 0.434 111 A N -0.294 122.418 122.820 -0.179 0.000 2.566 111 A HA 0.534 4.854 4.320 -0.000 0.000 0.297 111 A C -1.300 176.198 177.584 -0.145 0.000 1.059 111 A CA -0.806 51.178 52.037 -0.089 0.000 0.691 111 A CB 0.984 19.982 19.000 -0.004 0.000 1.282 111 A HN 0.087 nan 8.150 nan 0.000 0.401 112 W N 1.893 123.232 121.300 0.064 0.000 2.311 112 W HA 0.487 5.147 4.660 0.000 0.000 0.310 112 W C 0.403 177.021 176.519 0.165 0.000 1.274 112 W CA 0.199 57.597 57.345 0.089 0.000 1.215 112 W CB 1.649 31.178 29.460 0.115 0.000 1.227 112 W HN 0.772 nan 8.180 nan 0.000 0.523 113 V N 1.308 121.400 119.914 0.296 0.000 3.074 113 V HA 0.622 4.742 4.120 -0.000 0.000 0.314 113 V C -0.807 175.363 176.094 0.127 0.000 1.117 113 V CA -1.660 60.800 62.300 0.267 0.000 1.014 113 V CB 1.456 33.380 31.823 0.169 0.000 1.057 113 V HN 0.575 nan 8.190 nan 0.000 0.438 114 C N 2.926 122.313 119.300 0.146 0.000 2.273 114 C HA 0.690 5.150 4.460 -0.000 0.000 0.328 114 C C 1.734 176.880 174.990 0.260 0.000 1.275 114 C CA 0.614 59.686 59.018 0.090 0.000 1.704 114 C CB 0.217 28.071 27.740 0.189 0.000 2.326 114 C HN 1.262 nan 8.230 nan 0.000 0.517 115 T N 1.761 116.433 114.554 0.198 0.000 3.037 115 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 115 T C 0.370 175.199 174.700 0.215 0.000 1.079 115 T CA 0.287 62.511 62.100 0.207 0.000 1.067 115 T CB -0.171 68.774 68.868 0.128 0.000 0.948 115 T HN 0.744 nan 8.240 nan 0.000 0.496 116 N N 1.618 120.448 118.700 0.218 0.000 2.310 116 N HA 0.419 5.159 4.740 -0.000 0.000 0.292 116 N C -2.293 173.344 175.510 0.212 0.000 1.049 116 N CA -0.369 52.792 53.050 0.186 0.000 0.849 116 N CB 2.470 41.026 38.487 0.115 0.000 1.532 116 N HN 0.230 nan 8.380 nan 0.000 0.479 117 D N 2.381 122.898 120.400 0.194 0.000 2.936 117 D HA 0.451 5.091 4.640 -0.000 0.000 0.238 117 D C -1.213 175.125 176.300 0.063 0.000 1.248 117 D CA -0.165 53.907 54.000 0.119 0.000 0.903 117 D CB 1.464 42.499 40.800 0.391 0.000 1.544 117 D HN 0.365 nan 8.370 nan 0.000 0.543 118 M N 3.590 123.135 119.600 -0.091 0.000 2.213 118 M HA 0.368 4.848 4.480 -0.000 0.000 0.286 118 M C -1.417 174.829 176.300 -0.090 0.000 1.008 118 M CA -0.942 54.329 55.300 -0.047 0.000 0.937 118 M CB 2.500 35.038 32.600 -0.102 0.000 1.600 118 M HN 0.344 nan 8.290 nan 0.000 0.450 119 F N 3.637 123.471 119.950 -0.194 0.000 2.520 119 F HA 0.723 5.250 4.527 -0.000 0.000 0.322 119 F C -1.007 174.580 175.800 -0.355 0.000 1.103 119 F CA -0.407 57.407 58.000 -0.311 0.000 0.926 119 F CB 1.270 39.955 39.000 -0.524 0.000 1.154 119 F HN 0.462 nan 8.300 nan 0.000 0.453 120 R N 6.308 126.147 120.500 -1.101 0.000 2.604 120 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 120 R C -1.458 174.303 176.300 -0.899 0.000 1.020 120 R CA -0.913 54.707 56.100 -0.800 0.000 0.899 120 R CB 2.412 32.470 30.300 -0.404 0.000 1.205 120 R HN 0.712 nan 8.270 nan 0.000 0.450 121 L N 1.323 122.201 121.223 -0.574 0.000 2.456 121 L HA 0.724 5.064 4.340 -0.000 0.000 0.257 121 L C 0.279 177.024 176.870 -0.208 0.000 1.162 121 L CA -0.493 54.165 54.840 -0.303 0.000 0.808 121 L CB 1.182 43.177 42.059 -0.106 0.000 1.136 121 L HN 0.684 nan 8.230 nan 0.000 0.466 122 A N 1.413 124.147 122.820 -0.143 0.000 2.547 122 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 122 A C -0.347 177.103 177.584 -0.222 0.000 1.056 122 A CA -0.563 51.312 52.037 -0.269 0.000 0.688 122 A CB 1.191 20.034 19.000 -0.262 0.000 1.282 122 A HN 0.698 nan 8.150 nan 0.000 0.400 123 L N 1.927 122.960 121.223 -0.317 0.000 2.653 123 L HA 0.174 4.514 4.340 -0.000 0.000 0.232 123 L C 0.638 177.458 176.870 -0.084 0.000 1.169 123 L CA 0.200 54.952 54.840 -0.146 0.000 0.951 123 L CB -0.877 41.125 42.059 -0.095 0.000 1.181 123 L HN 0.774 nan 8.230 nan 0.000 0.460 124 H N -0.940 118.038 119.070 -0.153 0.000 2.523 124 H HA 0.379 4.935 4.556 -0.000 0.000 0.317 124 H C -0.238 174.864 175.328 -0.378 0.000 1.511 124 H CA -0.793 55.063 56.048 -0.320 0.000 1.499 124 H CB 1.085 30.527 29.762 -0.532 0.000 1.742 124 H HN 0.024 nan 8.280 nan 0.000 0.750 125 N N -0.609 117.820 118.700 -0.452 0.000 2.494 125 N HA 0.261 5.001 4.740 -0.000 0.000 0.270 125 N C -1.834 173.259 175.510 -0.696 0.000 1.285 125 N CA -0.390 52.443 53.050 -0.362 0.000 0.812 125 N CB 1.848 40.247 38.487 -0.147 0.000 1.557 125 N HN 0.194 nan 8.380 nan 0.000 0.487 126 F N 0.000 119.915 119.950 -0.059 0.000 2.286 126 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 126 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 126 F CB 0.000 38.934 39.000 -0.110 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574