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 3ipt_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARSIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.475 175.510 -0.059 0.000 1.280 2 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 2 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 3 L N 2.574 123.768 121.223 -0.048 0.000 2.500 3 L HA 0.343 4.688 4.340 0.009 0.000 0.272 3 L C -2.070 174.776 176.870 -0.040 0.000 1.149 3 L CA -0.786 54.038 54.840 -0.027 0.000 0.897 3 L CB -0.546 41.507 42.059 -0.009 0.000 1.178 3 L HN 0.381 nan 8.230 nan 0.000 0.473 4 P HA 0.106 nan 4.420 nan 0.000 0.265 4 P C -0.451 176.778 177.300 -0.117 0.000 1.193 4 P CA -0.141 62.870 63.100 -0.149 0.000 0.765 4 P CB 0.324 31.818 31.700 -0.343 0.000 0.823 5 T N -0.154 114.345 114.554 -0.093 0.000 2.726 5 T HA 0.279 4.635 4.350 0.009 0.000 0.294 5 T C 1.468 176.107 174.700 -0.102 0.000 1.013 5 T CA -0.021 62.050 62.100 -0.048 0.000 0.996 5 T CB 0.418 69.271 68.868 -0.024 0.000 1.016 5 T HN 0.304 nan 8.240 nan 0.000 0.529 6 A N 0.373 123.130 122.820 -0.104 0.000 1.908 6 A HA -0.140 4.185 4.320 0.009 0.000 0.218 6 A C 2.517 180.016 177.584 -0.142 0.000 1.181 6 A CA 1.823 53.741 52.037 -0.198 0.000 0.627 6 A CB -1.111 17.694 19.000 -0.327 0.000 0.818 6 A HN 0.931 nan 8.150 nan 0.000 0.445 7 Q N -0.728 119.014 119.800 -0.096 0.000 2.124 7 Q HA -0.207 4.138 4.340 0.009 0.000 0.202 7 Q C 2.014 177.945 176.000 -0.114 0.000 0.977 7 Q CA 1.635 57.387 55.803 -0.085 0.000 0.850 7 Q CB -0.189 28.516 28.738 -0.055 0.000 0.901 7 Q HN 0.789 nan 8.270 nan 0.000 0.429 8 E N -0.046 120.072 120.200 -0.137 0.000 2.077 8 E HA -0.158 4.197 4.350 0.009 0.000 0.193 8 E C 2.130 178.559 176.600 -0.286 0.000 0.989 8 E CA 1.223 57.512 56.400 -0.185 0.000 0.800 8 E CB 0.017 29.606 29.700 -0.186 0.000 0.746 8 E HN 0.096 nan 8.360 nan 0.000 0.452 9 V N 1.629 121.345 119.914 -0.330 0.000 2.282 9 V HA -0.337 3.789 4.120 0.009 0.000 0.249 9 V C 2.317 178.277 176.094 -0.224 0.000 1.057 9 V CA 2.012 64.066 62.300 -0.410 0.000 1.032 9 V CB -0.582 31.077 31.823 -0.274 0.000 0.645 9 V HN 0.303 nan 8.190 nan 0.000 0.447 10 Q N -0.135 119.578 119.800 -0.145 0.000 2.096 10 Q HA -0.171 4.175 4.340 0.009 0.000 0.204 10 Q C 2.393 178.343 176.000 -0.083 0.000 0.982 10 Q CA 1.755 57.507 55.803 -0.085 0.000 0.850 10 Q CB -0.590 28.107 28.738 -0.068 0.000 0.901 10 Q HN 0.733 nan 8.270 nan 0.000 0.422 11 G N 0.771 109.508 108.800 -0.105 0.000 2.422 11 G HA2 -0.196 3.769 3.960 0.009 0.000 0.218 11 G HA3 -0.196 3.769 3.960 0.009 0.000 0.218 11 G C 1.397 176.247 174.900 -0.084 0.000 1.146 11 G CA 0.461 45.509 45.100 -0.086 0.000 0.769 11 G HN 0.154 nan 8.290 nan 0.000 0.547 12 L N -0.391 120.756 121.223 -0.128 0.000 2.131 12 L HA 0.121 4.467 4.340 0.009 0.000 0.206 12 L C 3.043 179.932 176.870 0.031 0.000 1.087 12 L CA 0.635 55.432 54.840 -0.071 0.000 0.767 12 L CB -0.214 41.722 42.059 -0.206 0.000 0.917 12 L HN 0.191 nan 8.230 nan 0.000 0.441 13 M N -0.846 118.783 119.600 0.049 0.000 2.156 13 M HA -0.132 4.354 4.480 0.009 0.000 0.264 13 M C 2.510 178.798 176.300 -0.021 0.000 1.067 13 M CA 1.634 56.979 55.300 0.075 0.000 1.131 13 M CB -0.411 32.251 32.600 0.104 0.000 1.368 13 M HN 0.304 nan 8.290 nan 0.000 0.416 14 A N 0.361 123.162 122.820 -0.031 0.000 1.933 14 A HA -0.203 4.123 4.320 0.009 0.000 0.218 14 A C 2.132 179.682 177.584 -0.057 0.000 1.175 14 A CA 1.873 53.882 52.037 -0.047 0.000 0.628 14 A CB -0.695 18.283 19.000 -0.036 0.000 0.814 14 A HN 0.463 nan 8.150 nan 0.000 0.444 15 R N 0.334 120.805 120.500 -0.048 0.000 2.115 15 R HA -0.115 4.230 4.340 0.009 0.000 0.230 15 R C 2.424 178.686 176.300 -0.064 0.000 1.111 15 R CA 1.777 57.848 56.100 -0.048 0.000 0.976 15 R CB -0.288 29.989 30.300 -0.038 0.000 0.870 15 R HN 0.653 nan 8.270 nan 0.000 0.445 16 S N 0.307 115.965 115.700 -0.071 0.000 2.382 16 S HA -0.120 4.355 4.470 0.009 0.000 0.228 16 S C 1.955 176.477 174.600 -0.130 0.000 1.027 16 S CA 0.947 59.088 58.200 -0.098 0.000 0.991 16 S CB -0.259 62.879 63.200 -0.105 0.000 0.823 16 S HN 0.210 nan 8.310 nan 0.000 0.469 17 I N 2.144 122.615 120.570 -0.164 0.000 2.202 17 I HA -0.038 4.138 4.170 0.009 0.000 0.242 17 I C 2.885 178.938 176.117 -0.106 0.000 1.091 17 I CA 1.141 62.317 61.300 -0.206 0.000 1.368 17 I CB -1.467 36.387 38.000 -0.245 0.000 1.058 17 I HN 0.294 nan 8.210 nan 0.000 0.410 18 E N 0.956 121.110 120.200 -0.077 0.000 2.065 18 E HA -0.214 4.141 4.350 0.009 0.000 0.201 18 E C 2.399 178.970 176.600 -0.049 0.000 1.016 18 E CA 1.313 57.683 56.400 -0.049 0.000 0.818 18 E CB -0.430 29.244 29.700 -0.043 0.000 0.749 18 E HN 0.445 nan 8.360 nan 0.000 0.453 19 L N -0.078 121.106 121.223 -0.064 0.000 2.046 19 L HA -0.167 4.178 4.340 0.009 0.000 0.208 19 L C 2.609 179.436 176.870 -0.073 0.000 1.077 19 L CA 0.731 55.530 54.840 -0.068 0.000 0.747 19 L CB -0.576 41.432 42.059 -0.085 0.000 0.896 19 L HN 0.003 nan 8.230 nan 0.000 0.432 20 V N 0.324 120.189 119.914 -0.081 0.000 2.287 20 V HA -0.359 3.767 4.120 0.009 0.000 0.248 20 V C 2.229 178.320 176.094 -0.006 0.000 1.053 20 V CA 2.322 64.597 62.300 -0.041 0.000 1.027 20 V CB -0.544 31.283 31.823 0.005 0.000 0.646 20 V HN 0.510 nan 8.190 nan 0.000 0.447 21 D N 0.097 120.490 120.400 -0.012 0.000 2.182 21 D HA -0.154 4.492 4.640 0.009 0.000 0.201 21 D C 1.846 178.147 176.300 0.002 0.000 0.986 21 D CA 1.677 55.679 54.000 0.004 0.000 0.847 21 D CB -0.005 40.795 40.800 0.000 0.000 0.942 21 D HN 0.434 nan 8.370 nan 0.000 0.467 22 V N -3.766 116.142 119.914 -0.010 0.000 3.506 22 V HA 0.419 4.545 4.120 0.009 0.000 0.263 22 V C 1.549 177.639 176.094 -0.007 0.000 1.203 22 V CA 0.632 62.928 62.300 -0.008 0.000 1.133 22 V CB -0.243 31.573 31.823 -0.012 0.000 0.802 22 V HN 0.280 nan 8.190 nan 0.000 0.459 23 G N 0.887 109.681 108.800 -0.011 0.000 2.142 23 G HA2 -0.241 3.724 3.960 0.009 0.000 0.225 23 G HA3 -0.241 3.724 3.960 0.009 0.000 0.225 23 G C -0.112 174.778 174.900 -0.016 0.000 1.015 23 G CA 0.272 45.369 45.100 -0.005 0.000 0.716 23 G HN 0.665 nan 8.290 nan 0.000 0.508 24 D N 0.371 120.750 120.400 -0.034 0.000 2.517 24 D HA 0.370 5.016 4.640 0.009 0.000 0.220 24 D C 1.758 178.027 176.300 -0.051 0.000 1.158 24 D CA -0.569 53.411 54.000 -0.034 0.000 0.992 24 D CB -0.309 40.472 40.800 -0.032 0.000 1.058 24 D HN 0.333 nan 8.370 nan 0.000 0.516 25 I N 1.757 122.308 120.570 -0.032 0.000 2.226 25 I HA -0.250 3.925 4.170 0.009 0.000 0.245 25 I C 1.996 178.101 176.117 -0.020 0.000 1.100 25 I CA 0.928 62.209 61.300 -0.032 0.000 1.374 25 I CB 0.134 38.150 38.000 0.027 0.000 1.057 25 I HN 0.339 nan 8.210 nan 0.000 0.413 26 E N 0.784 120.981 120.200 -0.004 0.000 2.085 26 E HA -0.227 4.128 4.350 0.009 0.000 0.194 26 E C 2.286 178.887 176.600 0.002 0.000 0.994 26 E CA 1.475 57.880 56.400 0.007 0.000 0.801 26 E CB -0.200 29.506 29.700 0.010 0.000 0.743 26 E HN 0.530 nan 8.360 nan 0.000 0.453 27 A N 0.725 123.536 122.820 -0.015 0.000 1.930 27 A HA -0.097 4.229 4.320 0.009 0.000 0.215 27 A C 2.155 179.724 177.584 -0.026 0.000 1.176 27 A CA 0.747 52.774 52.037 -0.016 0.000 0.632 27 A CB -0.469 18.517 19.000 -0.024 0.000 0.819 27 A HN 0.122 nan 8.150 nan 0.000 0.445 28 I N -0.305 120.221 120.570 -0.074 0.000 2.151 28 I HA -0.256 3.919 4.170 0.009 0.000 0.243 28 I C 2.299 178.445 176.117 0.049 0.000 1.080 28 I CA 1.384 62.615 61.300 -0.114 0.000 1.339 28 I CB -0.338 37.422 38.000 -0.401 0.000 1.039 28 I HN 0.149 nan 8.210 nan 0.000 0.409 29 V N 0.083 120.032 119.914 0.059 0.000 2.515 29 V HA -0.262 3.864 4.120 0.009 0.000 0.250 29 V C 2.345 178.552 176.094 0.189 0.000 1.058 29 V CA 1.687 64.084 62.300 0.162 0.000 1.064 29 V CB -0.569 31.311 31.823 0.096 0.000 0.675 29 V HN 0.433 nan 8.190 nan 0.000 0.461 30 Q N -0.418 119.444 119.800 0.104 0.000 2.364 30 Q HA -0.052 4.294 4.340 0.009 0.000 0.207 30 Q C 1.929 177.978 176.000 0.082 0.000 0.970 30 Q CA 1.454 57.307 55.803 0.082 0.000 0.888 30 Q CB -0.361 28.403 28.738 0.043 0.000 0.951 30 Q HN 0.578 nan 8.270 nan 0.000 0.469 31 M N -0.816 118.827 119.600 0.072 0.000 2.492 31 M HA -0.018 4.468 4.480 0.009 0.000 0.262 31 M C -0.394 175.850 176.300 -0.093 0.000 1.090 31 M CA 0.394 55.677 55.300 -0.029 0.000 1.110 31 M CB 0.257 32.791 32.600 -0.109 0.000 1.407 31 M HN 0.061 nan 8.290 nan 0.000 0.470 32 Y N -0.030 120.283 120.300 0.020 0.000 2.320 32 Y HA 0.462 5.018 4.550 0.010 0.000 0.324 32 Y C 0.670 176.585 175.900 0.025 0.000 1.190 32 Y CA -1.242 56.863 58.100 0.009 0.000 1.215 32 Y CB 0.695 39.167 38.460 0.021 0.000 1.221 32 Y HN 0.024 nan 8.280 nan 0.000 0.486 33 A N 1.457 124.382 122.820 0.175 0.000 2.507 33 A HA -0.026 4.300 4.320 0.009 0.000 0.235 33 A C 0.997 178.660 177.584 0.133 0.000 1.070 33 A CA 0.196 52.313 52.037 0.133 0.000 0.768 33 A CB -0.197 18.870 19.000 0.112 0.000 1.011 33 A HN 0.969 nan 8.150 nan 0.000 0.502 34 D N 0.157 120.614 120.400 0.094 0.000 2.178 34 D HA -0.165 4.481 4.640 0.009 0.000 0.201 34 D C 0.465 176.809 176.300 0.073 0.000 0.980 34 D CA 1.404 55.449 54.000 0.075 0.000 0.842 34 D CB -0.039 40.792 40.800 0.052 0.000 0.948 34 D HN 0.576 nan 8.370 nan 0.000 0.472 35 D N 0.156 120.603 120.400 0.078 0.000 2.525 35 D HA 0.285 4.930 4.640 0.009 0.000 0.229 35 D C 0.268 176.623 176.300 0.091 0.000 1.202 35 D CA -0.594 53.455 54.000 0.081 0.000 0.828 35 D CB -0.354 40.491 40.800 0.075 0.000 1.008 35 D HN 0.345 nan 8.370 nan 0.000 0.493 36 A N 0.748 123.621 122.820 0.089 0.000 2.448 36 A HA 0.490 4.815 4.320 0.009 0.000 0.239 36 A C 0.749 178.334 177.584 0.002 0.000 1.080 36 A CA 0.090 52.179 52.037 0.087 0.000 0.779 36 A CB 0.068 19.193 19.000 0.209 0.000 1.026 36 A HN 0.395 nan 8.150 nan 0.000 0.499 37 T N -1.549 112.983 114.554 -0.037 0.000 2.856 37 T HA 0.640 4.995 4.350 0.009 0.000 0.283 37 T C -0.705 173.900 174.700 -0.158 0.000 1.008 37 T CA -0.707 61.271 62.100 -0.202 0.000 0.997 37 T CB 1.321 70.055 68.868 -0.223 0.000 0.992 37 T HN 0.687 nan 8.240 nan 0.000 0.454 38 V N 2.402 122.157 119.914 -0.264 0.000 2.588 38 V HA 0.460 4.586 4.120 0.009 0.000 0.304 38 V C -0.499 175.440 176.094 -0.257 0.000 1.042 38 V CA -0.848 61.312 62.300 -0.233 0.000 0.877 38 V CB 1.856 33.454 31.823 -0.375 0.000 0.996 38 V HN 1.016 nan 8.190 nan 0.000 0.425 39 E N 3.965 124.069 120.200 -0.161 0.000 2.101 39 E HA 0.405 4.760 4.350 0.009 0.000 0.260 39 E C -0.842 175.682 176.600 -0.127 0.000 0.897 39 E CA -0.425 55.882 56.400 -0.155 0.000 0.744 39 E CB 1.200 30.845 29.700 -0.092 0.000 1.140 39 E HN 0.491 nan 8.360 nan 0.000 0.419 40 N N 3.999 122.595 118.700 -0.173 0.000 2.533 40 N HA 0.239 4.984 4.740 0.009 0.000 0.289 40 N C -2.789 172.733 175.510 0.021 0.000 1.103 40 N CA -1.894 51.132 53.050 -0.039 0.000 0.877 40 N CB 1.600 39.983 38.487 -0.173 0.000 1.419 40 N HN 0.187 nan 8.380 nan 0.000 0.517 41 P HA 0.186 nan 4.420 nan 0.000 0.274 41 P C -0.210 176.870 177.300 -0.366 0.000 1.231 41 P CA -0.397 62.412 63.100 -0.485 0.000 0.790 41 P CB 0.659 31.569 31.700 -1.317 0.000 0.951 42 F N 1.596 121.255 119.950 -0.486 0.000 2.602 42 F HA 0.306 4.847 4.527 0.023 0.000 0.385 42 F C 1.420 176.973 175.800 -0.412 0.000 1.063 42 F CA 2.048 59.743 58.000 -0.507 0.000 1.233 42 F CB -0.182 38.259 39.000 -0.932 0.000 1.067 42 F HN 0.731 nan 8.300 nan 0.000 0.564 43 G N 3.343 111.477 108.800 -1.111 0.000 2.278 43 G HA2 -0.220 3.746 3.960 0.009 0.000 0.210 43 G HA3 -0.220 3.746 3.960 0.009 0.000 0.210 43 G C -0.007 174.618 174.900 -0.458 0.000 1.000 43 G CA 0.003 44.654 45.100 -0.748 0.000 0.635 43 G HN 0.752 nan 8.290 nan 0.000 0.495 44 Q N 1.424 120.991 119.800 -0.388 0.000 2.212 44 Q HA 0.644 4.990 4.340 0.009 0.000 0.238 44 Q C -2.312 173.554 176.000 -0.223 0.000 0.955 44 Q CA -1.818 53.831 55.803 -0.257 0.000 0.906 44 Q CB 0.964 29.571 28.738 -0.218 0.000 1.215 44 Q HN 0.238 nan 8.270 nan 0.000 0.478 45 P HA 0.152 nan 4.420 nan 0.000 0.268 45 P C -2.491 174.733 177.300 -0.126 0.000 1.205 45 P CA -0.829 62.203 63.100 -0.114 0.000 0.771 45 P CB -0.071 31.592 31.700 -0.061 0.000 0.858 46 P HA 0.263 nan 4.420 nan 0.000 0.276 46 P C -0.313 176.848 177.300 -0.232 0.000 1.244 46 P CA -0.269 62.694 63.100 -0.228 0.000 0.801 46 P CB 0.463 31.982 31.700 -0.303 0.000 1.006 47 I N -0.960 119.423 120.570 -0.312 0.000 2.676 47 I HA 0.633 4.809 4.170 0.009 0.000 0.309 47 I C -0.448 175.410 176.117 -0.431 0.000 0.990 47 I CA -0.882 60.286 61.300 -0.220 0.000 1.168 47 I CB 1.357 39.264 38.000 -0.156 0.000 1.343 47 I HN 0.267 nan 8.210 nan 0.000 0.482 48 H N 1.366 120.398 119.070 -0.065 0.000 2.806 48 H HA 0.770 5.332 4.556 0.011 0.000 0.367 48 H C -0.019 175.285 175.328 -0.039 0.000 1.136 48 H CA 0.029 56.048 56.048 -0.048 0.000 1.178 48 H CB 1.942 31.686 29.762 -0.029 0.000 1.718 48 H HN 1.187 nan 8.280 nan 0.000 0.540 49 G N 1.027 109.873 108.800 0.077 0.000 2.705 49 G HA2 -0.222 3.744 3.960 0.009 0.000 0.686 49 G HA3 -0.222 3.744 3.960 0.009 0.000 0.686 49 G C 0.476 175.383 174.900 0.011 0.000 1.285 49 G CA -0.346 44.785 45.100 0.053 0.000 0.800 49 G HN 0.713 nan 8.290 nan 0.000 0.611 50 R N 0.213 120.728 120.500 0.026 0.000 2.120 50 R HA -0.069 4.277 4.340 0.009 0.000 0.234 50 R C 2.405 178.721 176.300 0.027 0.000 1.123 50 R CA 1.719 57.832 56.100 0.022 0.000 0.975 50 R CB -0.143 30.189 30.300 0.053 0.000 0.866 50 R HN 0.603 nan 8.270 nan 0.000 0.446 51 E N 1.206 121.425 120.200 0.032 0.000 2.051 51 E HA -0.205 4.150 4.350 0.009 0.000 0.192 51 E C 1.774 178.396 176.600 0.038 0.000 0.991 51 E CA 1.647 58.069 56.400 0.036 0.000 0.799 51 E CB 0.005 29.725 29.700 0.032 0.000 0.748 51 E HN 0.310 nan 8.360 nan 0.000 0.449 52 Q N -0.551 119.266 119.800 0.029 0.000 2.224 52 Q HA -0.052 4.293 4.340 0.009 0.000 0.203 52 Q C 2.295 178.310 176.000 0.026 0.000 0.970 52 Q CA 1.134 56.954 55.803 0.030 0.000 0.865 52 Q CB -0.010 28.742 28.738 0.023 0.000 0.922 52 Q HN 0.384 nan 8.270 nan 0.000 0.445 53 I N 0.167 120.727 120.570 -0.015 0.000 2.500 53 I HA -0.160 4.015 4.170 0.009 0.000 0.252 53 I C 2.254 178.464 176.117 0.155 0.000 1.142 53 I CA 0.464 61.730 61.300 -0.057 0.000 1.451 53 I CB -0.153 37.710 38.000 -0.228 0.000 1.093 53 I HN 0.126 nan 8.210 nan 0.000 0.430 54 A N 0.802 123.702 122.820 0.133 0.000 1.898 54 A HA -0.133 4.192 4.320 0.009 0.000 0.216 54 A C 2.522 180.200 177.584 0.157 0.000 1.181 54 A CA 1.738 53.877 52.037 0.169 0.000 0.620 54 A CB -0.716 18.342 19.000 0.097 0.000 0.819 54 A HN 0.398 nan 8.150 nan 0.000 0.442 55 A N -1.103 121.780 122.820 0.106 0.000 1.898 55 A HA -0.010 4.315 4.320 0.009 0.000 0.216 55 A C 2.032 179.648 177.584 0.053 0.000 1.181 55 A CA 1.530 53.608 52.037 0.069 0.000 0.620 55 A CB -0.749 18.284 19.000 0.054 0.000 0.819 55 A HN 0.700 nan 8.150 nan 0.000 0.442 56 F N -0.345 119.561 119.950 -0.075 0.000 2.065 56 F HA -0.258 4.274 4.527 0.008 0.000 0.298 56 F C 2.091 177.775 175.800 -0.193 0.000 1.112 56 F CA 2.052 59.942 58.000 -0.183 0.000 1.212 56 F CB -0.504 38.293 39.000 -0.338 0.000 0.975 56 F HN 0.301 nan 8.300 nan 0.000 0.476 57 Y N 0.218 120.544 120.300 0.043 0.000 2.263 57 Y HA -0.060 4.493 4.550 0.005 0.000 0.292 57 Y C 2.659 178.495 175.900 -0.107 0.000 1.130 57 Y CA 1.409 59.474 58.100 -0.059 0.000 1.179 57 Y CB -0.788 37.728 38.460 0.094 0.000 0.998 57 Y HN -0.035 nan 8.280 nan 0.000 0.532 58 R N -0.172 120.378 120.500 0.083 0.000 2.094 58 R HA -0.290 4.055 4.340 0.009 0.000 0.239 58 R C 2.244 178.520 176.300 -0.040 0.000 1.137 58 R CA 2.160 58.276 56.100 0.027 0.000 0.943 58 R CB -0.348 29.968 30.300 0.026 0.000 0.850 58 R HN 0.297 nan 8.270 nan 0.000 0.433 59 Q N -0.587 119.148 119.800 -0.108 0.000 2.020 59 Q HA -0.051 4.295 4.340 0.009 0.000 0.198 59 Q C 1.968 177.850 176.000 -0.197 0.000 0.974 59 Q CA 1.957 57.677 55.803 -0.137 0.000 0.829 59 Q CB -0.491 28.155 28.738 -0.153 0.000 0.894 59 Q HN 0.374 nan 8.270 nan 0.000 0.433 60 G N 0.228 108.806 108.800 -0.371 0.000 2.422 60 G HA2 0.002 3.967 3.960 0.009 0.000 0.218 60 G HA3 0.002 3.967 3.960 0.009 0.000 0.218 60 G C 0.482 175.286 174.900 -0.161 0.000 1.140 60 G CA 0.654 45.525 45.100 -0.383 0.000 0.775 60 G HN 0.272 nan 8.290 nan 0.000 0.545 66 V N 4.403 124.327 119.914 0.017 0.000 2.760 66 V HA 0.606 4.731 4.120 0.009 0.000 0.309 66 V C -0.593 175.517 176.094 0.027 0.000 1.077 66 V CA -0.830 61.482 62.300 0.020 0.000 0.910 66 V CB 2.113 33.947 31.823 0.018 0.000 1.008 66 V HN 0.655 nan 8.190 nan 0.000 0.424 67 R N 2.284 122.804 120.500 0.032 0.000 2.740 67 R HA 0.907 5.252 4.340 0.009 0.000 0.282 67 R C -0.873 175.465 176.300 0.063 0.000 0.969 67 R CA -0.665 55.459 56.100 0.039 0.000 0.918 67 R CB 2.476 32.794 30.300 0.031 0.000 1.175 67 R HN 0.811 nan 8.270 nan 0.000 0.464 68 A N 1.182 124.045 122.820 0.071 0.000 2.449 68 A HA 0.728 5.053 4.320 0.009 0.000 0.302 68 A C -0.983 176.656 177.584 0.092 0.000 1.048 68 A CA -0.723 51.389 52.037 0.124 0.000 0.708 68 A CB 1.231 20.314 19.000 0.139 0.000 1.274 68 A HN 0.942 nan 8.150 nan 0.000 0.410 69 C N 0.791 120.173 119.300 0.137 0.000 2.891 69 C HA 0.707 5.173 4.460 0.009 0.000 0.342 69 C C -0.446 174.634 174.990 0.150 0.000 1.126 69 C CA -1.003 58.073 59.018 0.096 0.000 1.322 69 C CB -0.313 27.467 27.740 0.066 0.000 1.763 69 C HN 0.941 nan 8.230 nan 0.000 0.491 70 L N 2.967 124.251 121.223 0.102 0.000 2.540 70 L HA 0.223 4.568 4.340 0.009 0.000 0.276 70 L C 1.687 178.623 176.870 0.110 0.000 1.212 70 L CA 0.993 55.908 54.840 0.125 0.000 0.893 70 L CB 1.093 43.189 42.059 0.061 0.000 1.138 70 L HN 1.054 nan 8.230 nan 0.000 0.491 71 T N -1.391 113.237 114.554 0.124 0.000 3.092 71 T HA 0.461 4.816 4.350 0.009 0.000 0.258 71 T C 0.432 175.165 174.700 0.055 0.000 1.031 71 T CA 0.105 62.250 62.100 0.075 0.000 0.925 71 T CB 0.475 69.381 68.868 0.062 0.000 1.036 71 T HN 0.782 nan 8.240 nan 0.000 0.544 72 G N 1.587 110.423 108.800 0.060 0.000 2.430 72 G HA2 0.556 4.521 3.960 0.009 0.000 0.300 72 G HA3 0.556 4.521 3.960 0.009 0.000 0.300 72 G C -3.284 171.639 174.900 0.040 0.000 1.330 72 G CA -1.051 44.073 45.100 0.040 0.000 0.813 72 G HN 0.040 nan 8.290 nan 0.000 0.487 73 P HA 0.418 nan 4.420 nan 0.000 0.274 73 P C -0.024 177.288 177.300 0.020 0.000 1.246 73 P CA -0.271 62.838 63.100 0.016 0.000 0.795 73 P CB 1.263 32.966 31.700 0.005 0.000 1.006 74 V N 2.711 122.631 119.914 0.011 0.000 2.614 74 V HA 0.135 4.260 4.120 0.009 0.000 0.291 74 V C 0.936 177.028 176.094 -0.003 0.000 1.049 74 V CA -0.003 62.305 62.300 0.013 0.000 1.038 74 V CB -0.097 31.728 31.823 0.003 0.000 0.980 74 V HN 0.443 nan 8.190 nan 0.000 0.481 75 R N 3.433 123.933 120.500 -0.001 0.000 2.198 75 R HA 0.653 4.999 4.340 0.009 0.000 0.339 75 R C -0.004 176.277 176.300 -0.032 0.000 1.020 75 R CA 0.147 56.234 56.100 -0.020 0.000 0.864 75 R CB 1.089 31.378 30.300 -0.018 0.000 1.105 75 R HN 0.911 nan 8.270 nan 0.000 0.463 76 A N 1.656 124.437 122.820 -0.065 0.000 2.311 76 A HA 0.759 5.084 4.320 0.009 0.000 0.334 76 A C -0.246 177.246 177.584 -0.154 0.000 1.139 76 A CA -0.453 51.527 52.037 -0.096 0.000 0.830 76 A CB 1.151 20.070 19.000 -0.135 0.000 1.234 76 A HN 0.747 nan 8.150 nan 0.000 0.483 77 S N -0.687 114.916 115.700 -0.162 0.000 2.841 77 S HA 0.510 4.986 4.470 0.009 0.000 0.318 77 S C 0.005 174.428 174.600 -0.296 0.000 1.127 77 S CA -0.571 57.488 58.200 -0.235 0.000 0.883 77 S CB 0.606 63.764 63.200 -0.071 0.000 1.271 77 S HN 0.645 nan 8.310 nan 0.000 0.567 78 H N 0.965 120.033 119.070 -0.004 0.000 2.529 78 H HA 0.280 4.848 4.556 0.020 0.000 0.277 78 H C 0.261 175.588 175.328 -0.002 0.000 1.004 78 H CA 0.454 56.497 56.048 -0.009 0.000 1.167 78 H CB -0.425 29.331 29.762 -0.010 0.000 1.445 78 H HN 0.794 nan 8.280 nan 0.000 0.554 79 N N -1.053 117.693 118.700 0.076 0.000 2.480 79 N HA 0.211 4.957 4.740 0.009 0.000 0.281 79 N C 0.713 176.259 175.510 0.059 0.000 1.381 79 N CA 0.080 53.169 53.050 0.065 0.000 0.903 79 N CB 1.062 39.584 38.487 0.058 0.000 1.274 79 N HN 0.054 nan 8.380 nan 0.000 0.505 80 G N -0.091 108.738 108.800 0.049 0.000 2.143 80 G HA2 -0.272 3.694 3.960 0.009 0.000 0.248 80 G HA3 -0.272 3.694 3.960 0.009 0.000 0.248 80 G C -0.080 174.938 174.900 0.196 0.000 0.991 80 G CA 0.147 45.301 45.100 0.090 0.000 0.689 80 G HN 0.501 nan 8.290 nan 0.000 0.522 81 C N -0.984 118.392 119.300 0.126 0.000 2.848 81 C HA 1.047 5.512 4.460 0.009 0.000 0.317 81 C C 0.766 175.823 174.990 0.111 0.000 1.260 81 C CA 0.266 59.373 59.018 0.149 0.000 1.656 81 C CB 1.559 29.343 27.740 0.073 0.000 2.174 81 C HN 1.404 nan 8.230 nan 0.000 0.479 82 G N -0.206 108.669 108.800 0.126 0.000 2.559 82 G HA2 0.813 4.778 3.960 0.009 0.000 0.291 82 G HA3 0.813 4.778 3.960 0.009 0.000 0.291 82 G C -1.957 172.985 174.900 0.071 0.000 1.424 82 G CA 0.162 45.305 45.100 0.071 0.000 0.786 82 G HN 1.245 nan 8.290 nan 0.000 0.485 83 A N -0.042 122.805 122.820 0.045 0.000 2.498 83 A HA 0.961 5.286 4.320 0.009 0.000 0.298 83 A C -0.369 177.257 177.584 0.070 0.000 1.075 83 A CA -0.451 51.617 52.037 0.051 0.000 0.714 83 A CB 1.630 20.628 19.000 -0.003 0.000 1.299 83 A HN 1.826 nan 8.150 nan 0.000 0.407 84 M N 0.624 120.300 119.600 0.127 0.000 2.470 84 M HA 0.716 5.202 4.480 0.009 0.000 0.285 84 M C -3.196 173.258 176.300 0.256 0.000 1.213 84 M CA -1.786 53.606 55.300 0.152 0.000 0.901 84 M CB 2.692 35.373 32.600 0.135 0.000 1.718 84 M HN 0.310 nan 8.290 nan 0.000 0.469 85 P HA 0.719 nan 4.420 nan 0.000 0.299 85 P C -1.739 175.749 177.300 0.313 0.000 1.323 85 P CA -0.260 62.953 63.100 0.190 0.000 0.896 85 P CB 1.081 32.829 31.700 0.079 0.000 1.081 86 F N -1.024 118.947 119.950 0.035 0.000 2.741 86 F HA 0.731 5.244 4.527 -0.023 0.000 0.313 86 F C -1.091 174.719 175.800 0.015 0.000 1.153 86 F CA -1.492 56.523 58.000 0.025 0.000 0.931 86 F CB 1.536 40.555 39.000 0.032 0.000 1.335 86 F HN 0.237 nan 8.300 nan 0.000 0.460 87 R N 1.532 122.113 120.500 0.135 0.000 2.534 87 R HA 0.815 5.160 4.340 0.009 0.000 0.301 87 R C -2.234 174.122 176.300 0.094 0.000 0.961 87 R CA -0.744 55.356 56.100 0.000 0.000 0.871 87 R CB 2.052 32.362 30.300 0.018 0.000 1.170 87 R HN 0.730 nan 8.270 nan 0.000 0.446 88 V N 3.932 123.849 119.914 0.005 0.000 2.398 88 V HA 0.307 4.432 4.120 0.009 0.000 0.286 88 V C -0.270 175.816 176.094 -0.013 0.000 1.026 88 V CA -0.624 61.699 62.300 0.038 0.000 0.868 88 V CB 1.482 33.299 31.823 -0.009 0.000 0.982 88 V HN 0.832 nan 8.190 nan 0.000 0.443 89 E N 6.340 126.548 120.200 0.013 0.000 2.175 89 E HA 0.715 5.071 4.350 0.009 0.000 0.278 89 E C -0.306 176.296 176.600 0.003 0.000 0.969 89 E CA -0.499 55.903 56.400 0.004 0.000 0.796 89 E CB 1.817 31.527 29.700 0.017 0.000 1.104 89 E HN 0.673 nan 8.360 nan 0.000 0.395 90 M N -0.267 119.334 119.600 0.003 0.000 3.517 90 M HA 0.517 5.003 4.480 0.009 0.000 0.293 90 M C -1.795 174.535 176.300 0.051 0.000 1.404 90 M CA -0.948 54.362 55.300 0.016 0.000 0.837 90 M CB 0.982 33.577 32.600 -0.009 0.000 1.756 90 M HN 0.198 nan 8.290 nan 0.000 0.474 91 V N 1.348 121.307 119.914 0.076 0.000 2.443 91 V HA 0.421 4.547 4.120 0.009 0.000 0.293 91 V C -1.938 174.273 176.094 0.195 0.000 1.021 91 V CA -0.090 62.275 62.300 0.109 0.000 0.848 91 V CB 1.612 33.473 31.823 0.063 0.000 0.998 91 V HN 0.813 nan 8.190 nan 0.000 0.424 92 W N 6.064 127.354 121.300 -0.017 0.000 2.278 92 W HA 0.453 5.121 4.660 0.013 0.000 0.317 92 W C 0.610 177.124 176.519 -0.008 0.000 1.030 92 W CA -1.361 55.975 57.345 -0.015 0.000 1.334 92 W CB 0.187 29.639 29.460 -0.013 0.000 1.215 92 W HN 0.839 nan 8.180 nan 0.000 0.405 93 N N 4.833 123.464 118.700 -0.114 0.000 2.666 93 N HA -0.218 4.527 4.740 0.009 0.000 0.274 93 N C 1.093 176.517 175.510 -0.144 0.000 1.043 93 N CA 0.935 53.873 53.050 -0.188 0.000 0.782 93 N CB -0.760 37.523 38.487 -0.340 0.000 0.912 93 N HN 1.021 nan 8.380 nan 0.000 0.556 94 G N -0.011 108.756 108.800 -0.056 0.000 2.220 94 G HA2 -0.379 3.587 3.960 0.009 0.000 0.269 94 G HA3 -0.379 3.587 3.960 0.009 0.000 0.269 94 G C -0.035 174.854 174.900 -0.018 0.000 0.977 94 G CA 0.620 45.698 45.100 -0.036 0.000 0.634 94 G HN 0.580 nan 8.290 nan 0.000 0.539 95 Q N 1.084 120.880 119.800 -0.006 0.000 2.372 95 Q HA 0.454 4.799 4.340 0.009 0.000 0.259 95 Q C -2.550 173.504 176.000 0.091 0.000 0.993 95 Q CA -1.998 53.824 55.803 0.031 0.000 0.854 95 Q CB 1.946 30.695 28.738 0.018 0.000 1.231 95 Q HN 0.196 nan 8.270 nan 0.000 0.462 96 P HA 0.000 nan 4.420 nan 0.000 0.271 96 P C -0.787 176.558 177.300 0.075 0.000 1.226 96 P CA -0.171 62.967 63.100 0.063 0.000 0.765 96 P CB 0.424 32.147 31.700 0.039 0.000 0.835 97 C N 1.226 120.570 119.300 0.073 0.000 3.336 97 C HA 0.973 5.438 4.460 0.009 0.000 0.352 97 C C -0.653 174.346 174.990 0.015 0.000 1.567 97 C CA -1.158 57.895 59.018 0.058 0.000 1.328 97 C CB 1.253 29.050 27.740 0.095 0.000 1.922 97 C HN 0.614 nan 8.230 nan 0.000 0.439 98 A N 0.076 122.891 122.820 -0.008 0.000 2.475 98 A HA 0.887 5.213 4.320 0.009 0.000 0.301 98 A C -1.628 175.911 177.584 -0.076 0.000 1.059 98 A CA -0.360 51.656 52.037 -0.035 0.000 0.710 98 A CB 1.556 20.546 19.000 -0.016 0.000 1.288 98 A HN 1.750 nan 8.150 nan 0.000 0.408 99 L N 1.389 122.534 121.223 -0.129 0.000 2.438 99 L HA 0.577 4.923 4.340 0.009 0.000 0.270 99 L C -1.606 175.137 176.870 -0.210 0.000 0.972 99 L CA -0.253 54.473 54.840 -0.191 0.000 0.831 99 L CB 2.017 43.862 42.059 -0.356 0.000 1.273 99 L HN 0.648 nan 8.230 nan 0.000 0.405 100 D N 4.503 124.811 120.400 -0.154 0.000 2.225 100 D HA 0.549 5.195 4.640 0.009 0.000 0.248 100 D C -0.748 175.421 176.300 -0.219 0.000 1.096 100 D CA 0.065 53.957 54.000 -0.180 0.000 0.863 100 D CB 2.311 43.063 40.800 -0.081 0.000 1.156 100 D HN 0.316 nan 8.370 nan 0.000 0.450 101 V N 2.745 122.393 119.914 -0.442 0.000 2.888 101 V HA 0.439 4.565 4.120 0.009 0.000 0.309 101 V C -0.046 175.806 176.094 -0.403 0.000 1.114 101 V CA -0.811 61.207 62.300 -0.470 0.000 0.940 101 V CB 2.419 33.687 31.823 -0.926 0.000 1.021 101 V HN 0.401 nan 8.190 nan 0.000 0.426 102 I N 2.578 123.140 120.570 -0.014 0.000 2.474 102 I HA 0.501 4.677 4.170 0.009 0.000 0.294 102 I C -1.031 175.272 176.117 0.311 0.000 1.005 102 I CA -0.380 60.990 61.300 0.118 0.000 1.113 102 I CB 2.058 40.091 38.000 0.056 0.000 1.289 102 I HN 0.560 nan 8.210 nan 0.000 0.436 103 D N 4.921 125.589 120.400 0.446 0.000 2.192 103 D HA 0.475 5.121 4.640 0.009 0.000 0.246 103 D C -0.838 175.604 176.300 0.236 0.000 1.042 103 D CA -0.095 54.150 54.000 0.408 0.000 0.847 103 D CB 2.502 43.561 40.800 0.432 0.000 1.186 103 D HN -0.014 nan 8.370 nan 0.000 0.461 104 V N 3.627 123.660 119.914 0.198 0.000 2.448 104 V HA 0.515 4.640 4.120 0.009 0.000 0.295 104 V C -0.097 176.039 176.094 0.070 0.000 1.025 104 V CA -0.479 61.888 62.300 0.112 0.000 0.859 104 V CB 1.373 33.259 31.823 0.105 0.000 0.988 104 V HN 0.460 nan 8.190 nan 0.000 0.431 105 M N 4.853 124.470 119.600 0.027 0.000 2.457 105 M HA 0.601 5.087 4.480 0.009 0.000 0.300 105 M C -0.629 175.616 176.300 -0.092 0.000 1.141 105 M CA -0.509 54.724 55.300 -0.113 0.000 0.901 105 M CB 2.894 35.310 32.600 -0.307 0.000 1.687 105 M HN 0.495 nan 8.290 nan 0.000 0.449 106 R N 1.725 122.120 120.500 -0.175 0.000 2.494 106 R HA 0.659 5.004 4.340 0.009 0.000 0.305 106 R C -1.815 174.357 176.300 -0.214 0.000 0.959 106 R CA -0.382 55.675 56.100 -0.071 0.000 0.864 106 R CB 1.241 31.537 30.300 -0.007 0.000 1.159 106 R HN 0.523 nan 8.270 nan 0.000 0.446 107 F N 2.001 121.943 119.950 -0.014 0.000 2.399 107 F HA 0.221 4.746 4.527 -0.004 0.000 0.328 107 F C 0.839 176.635 175.800 -0.007 0.000 1.084 107 F CA -0.395 57.594 58.000 -0.018 0.000 1.053 107 F CB 0.943 39.923 39.000 -0.033 0.000 1.209 107 F HN 0.594 nan 8.300 nan 0.000 0.502 108 D N -0.176 120.331 120.400 0.178 0.000 2.539 108 D HA 0.112 4.758 4.640 0.009 0.000 0.276 108 D C 0.705 177.037 176.300 0.053 0.000 1.206 108 D CA -0.471 53.588 54.000 0.098 0.000 1.081 108 D CB 0.142 41.001 40.800 0.098 0.000 1.142 108 D HN 0.539 nan 8.370 nan 0.000 0.595 109 E N -0.651 119.502 120.200 -0.078 0.000 2.511 109 E HA -0.147 4.208 4.350 0.009 0.000 0.196 109 E C 0.407 176.819 176.600 -0.312 0.000 1.066 109 E CA 0.773 57.056 56.400 -0.194 0.000 0.871 109 E CB -0.695 28.856 29.700 -0.249 0.000 0.863 109 E HN 0.651 nan 8.360 nan 0.000 0.520 110 H N -0.104 119.000 119.070 0.056 0.000 2.586 110 H HA 0.338 4.899 4.556 0.009 0.000 0.273 110 H C 0.931 176.295 175.328 0.059 0.000 0.997 110 H CA 0.270 56.346 56.048 0.048 0.000 1.177 110 H CB 0.955 30.745 29.762 0.046 0.000 1.471 110 H HN 0.352 nan 8.280 nan 0.000 0.538 111 G N 1.193 110.084 108.800 0.150 0.000 2.160 111 G HA2 -0.300 3.666 3.960 0.009 0.000 0.244 111 G HA3 -0.300 3.666 3.960 0.009 0.000 0.244 111 G C 0.084 175.154 174.900 0.283 0.000 1.022 111 G CA -0.241 44.949 45.100 0.150 0.000 0.741 111 G HN 0.339 nan 8.290 nan 0.000 0.508 112 R N -0.928 119.738 120.500 0.277 0.000 2.668 112 R HA 0.623 4.968 4.340 0.009 0.000 0.279 112 R C 0.518 176.850 176.300 0.053 0.000 0.976 112 R CA -1.053 55.156 56.100 0.181 0.000 0.978 112 R CB 1.178 31.556 30.300 0.131 0.000 1.133 112 R HN 0.218 nan 8.270 nan 0.000 0.484 113 I N 2.783 123.188 120.570 -0.275 0.000 2.421 113 I HA -0.077 4.098 4.170 0.009 0.000 0.291 113 I C 1.410 177.398 176.117 -0.215 0.000 1.089 113 I CA 0.239 61.168 61.300 -0.619 0.000 1.354 113 I CB 1.005 38.445 38.000 -0.933 0.000 1.413 113 I HN 0.541 nan 8.210 nan 0.000 0.513 114 Q N 3.931 123.631 119.800 -0.167 0.000 2.123 114 Q HA 0.016 4.361 4.340 0.009 0.000 0.199 114 Q C -0.011 175.989 176.000 -0.001 0.000 0.966 114 Q CA 1.375 57.164 55.803 -0.024 0.000 0.845 114 Q CB 0.445 29.181 28.738 -0.003 0.000 0.907 114 Q HN 0.702 nan 8.270 nan 0.000 0.439 115 T N 0.456 114.980 114.554 -0.050 0.000 3.032 115 T HA 0.452 4.808 4.350 0.009 0.000 0.312 115 T C -1.200 173.487 174.700 -0.023 0.000 1.078 115 T CA -0.631 61.464 62.100 -0.009 0.000 1.028 115 T CB 1.492 70.359 68.868 -0.001 0.000 1.091 115 T HN 0.123 nan 8.240 nan 0.000 0.457 116 M N 2.860 122.490 119.600 0.050 0.000 2.465 116 M HA 0.504 4.990 4.480 0.009 0.000 0.316 116 M C -1.704 174.637 176.300 0.068 0.000 1.121 116 M CA -0.560 54.780 55.300 0.067 0.000 0.934 116 M CB 2.133 34.844 32.600 0.185 0.000 1.692 116 M HN 0.681 nan 8.290 nan 0.000 0.444 117 Q N 2.518 122.380 119.800 0.104 0.000 2.290 117 Q HA 0.664 5.009 4.340 0.009 0.000 0.269 117 Q C -1.047 175.050 176.000 0.161 0.000 1.016 117 Q CA -0.570 55.299 55.803 0.111 0.000 0.754 117 Q CB 2.177 30.957 28.738 0.070 0.000 1.247 117 Q HN 0.760 nan 8.270 nan 0.000 0.451 118 A N 2.907 125.819 122.820 0.154 0.000 2.252 118 A HA 0.520 4.846 4.320 0.009 0.000 0.309 118 A C -1.402 176.319 177.584 0.229 0.000 1.285 118 A CA -0.277 51.943 52.037 0.305 0.000 0.900 118 A CB 0.170 19.418 19.000 0.413 0.000 1.157 118 A HN 0.633 nan 8.150 nan 0.000 0.536 119 Y N 3.938 124.365 120.300 0.213 0.000 2.367 119 Y HA 0.546 5.113 4.550 0.029 0.000 0.342 119 Y C 0.139 176.173 175.900 0.224 0.000 0.979 119 Y CA 0.112 58.287 58.100 0.125 0.000 1.161 119 Y CB 0.761 39.235 38.460 0.022 0.000 1.155 119 Y HN 0.764 nan 8.280 nan 0.000 0.503 120 W N 1.670 123.017 121.300 0.077 0.000 3.319 120 W HA 0.548 5.208 4.660 -0.001 0.000 0.300 120 W C -1.661 174.861 176.519 0.004 0.000 1.244 120 W CA -0.867 56.488 57.345 0.016 0.000 1.193 120 W CB 0.568 30.004 29.460 -0.041 0.000 1.359 120 W HN 0.532 nan 8.180 nan 0.000 0.568 121 S N -0.011 115.793 115.700 0.173 0.000 2.880 121 S HA 0.448 4.924 4.470 0.009 0.000 0.308 121 S C 0.217 174.960 174.600 0.239 0.000 1.195 121 S CA -0.316 57.885 58.200 0.003 0.000 0.866 121 S CB 2.209 65.348 63.200 -0.102 0.000 1.254 121 S HN 0.393 nan 8.310 nan 0.000 0.571 122 E N 1.123 121.393 120.200 0.117 0.000 2.274 122 E HA -0.014 4.342 4.350 0.009 0.000 0.194 122 E C 1.926 178.578 176.600 0.088 0.000 0.996 122 E CA 1.131 57.601 56.400 0.117 0.000 0.840 122 E CB -0.830 28.906 29.700 0.060 0.000 0.772 122 E HN 0.634 nan 8.360 nan 0.000 0.491 123 V N -0.577 119.381 119.914 0.073 0.000 2.688 123 V HA -0.246 3.880 4.120 0.009 0.000 0.256 123 V C 0.902 177.035 176.094 0.065 0.000 1.084 123 V CA 1.964 64.299 62.300 0.058 0.000 1.103 123 V CB -0.658 31.192 31.823 0.044 0.000 0.688 123 V HN 0.126 nan 8.190 nan 0.000 0.480 124 N N 0.237 118.996 118.700 0.099 0.000 2.270 124 N HA 0.349 5.095 4.740 0.009 0.000 0.198 124 N C 0.124 175.656 175.510 0.036 0.000 1.117 124 N CA -0.060 53.036 53.050 0.076 0.000 0.845 124 N CB 0.451 39.008 38.487 0.116 0.000 0.980 124 N HN 0.442 nan 8.380 nan 0.000 0.486 125 L N 0.626 121.873 121.223 0.039 0.000 2.309 125 L HA 0.479 4.824 4.340 0.009 0.000 0.282 125 L C -0.650 176.230 176.870 0.016 0.000 1.036 125 L CA -0.143 54.695 54.840 -0.003 0.000 0.806 125 L CB 1.397 43.448 42.059 -0.014 0.000 1.220 125 L HN -0.023 nan 8.230 nan 0.000 0.429 126 S N 2.398 118.105 115.700 0.012 0.000 2.547 126 S HA 0.355 4.831 4.470 0.009 0.000 0.281 126 S C -0.524 174.103 174.600 0.044 0.000 1.118 126 S CA -0.397 57.820 58.200 0.029 0.000 0.947 126 S CB 2.436 65.646 63.200 0.017 0.000 1.053 126 S HN 0.475 nan 8.310 nan 0.000 0.482 127 V N 0.000 119.949 119.914 0.059 0.000 2.409 127 V HA 0.000 4.126 4.120 0.009 0.000 0.244 127 V CA 0.000 62.340 62.300 0.067 0.000 1.235 127 V CB 0.000 31.865 31.823 0.070 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556