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 3hh0_1_C DATA FIRST_RESID 1 DATA SEQUENCE LAWLISEFAS VGDVTVRALR YYDKINLLKP SDYTEGGHRL YTKDDLYVLQ DATA SEQUENCE QIQSFKHLGF SLGEIQNIIL QRDIETEVFL RQXHFQREVL LAEQERIAKV DATA SEQUENCE LSHXDEXTKK FQKEERVNVA LFSSFLQTFI 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.447 176.870 -0.705 0.000 1.165 1 L CA 0.000 54.607 54.840 -0.389 0.000 0.813 1 L CB 0.000 41.834 42.059 -0.375 0.000 0.961 2 A N 0.321 122.681 122.820 -0.767 0.000 2.470 2 A HA 1.045 5.370 4.320 0.009 0.000 0.271 2 A C -1.749 175.304 177.584 -0.884 0.000 1.269 2 A CA -0.526 51.023 52.037 -0.813 0.000 0.828 2 A CB 1.628 20.435 19.000 -0.322 0.000 1.374 2 A HN 0.787 nan 8.150 nan 0.000 0.454 3 W N -0.578 120.737 121.300 0.025 0.000 3.167 3 W HA 0.500 5.165 4.660 0.009 0.000 0.324 3 W C -1.404 175.178 176.519 0.105 0.000 1.230 3 W CA -0.477 56.922 57.345 0.092 0.000 1.184 3 W CB 1.325 30.914 29.460 0.215 0.000 1.414 3 W HN 0.570 nan 8.180 nan 0.000 0.551 4 L N 2.549 123.978 121.223 0.343 0.000 2.379 4 L HA 0.287 4.632 4.340 0.009 0.000 0.269 4 L C 1.858 178.944 176.870 0.360 0.000 1.084 4 L CA -0.583 54.408 54.840 0.252 0.000 0.802 4 L CB 1.309 43.443 42.059 0.125 0.000 1.175 4 L HN 0.520 nan 8.230 nan 0.000 0.448 5 I N 0.665 121.466 120.570 0.385 0.000 2.285 5 I HA -0.414 3.761 4.170 0.009 0.000 0.253 5 I C 2.451 178.709 176.117 0.236 0.000 1.104 5 I CA 1.914 63.463 61.300 0.415 0.000 1.372 5 I CB 0.241 38.448 38.000 0.345 0.000 1.057 5 I HN 0.850 nan 8.210 nan 0.000 0.431 6 S N 0.160 115.962 115.700 0.171 0.000 2.377 6 S HA -0.157 4.318 4.470 0.009 0.000 0.223 6 S C 1.726 176.382 174.600 0.092 0.000 1.030 6 S CA 1.353 59.612 58.200 0.099 0.000 0.970 6 S CB -0.209 63.032 63.200 0.068 0.000 0.830 6 S HN 0.606 nan 8.310 nan 0.000 0.473 7 E N -0.318 119.980 120.200 0.162 0.000 2.216 7 E HA -0.032 4.323 4.350 0.009 0.000 0.192 7 E C 1.580 178.231 176.600 0.084 0.000 0.988 7 E CA 0.691 57.193 56.400 0.170 0.000 0.834 7 E CB -0.222 29.669 29.700 0.319 0.000 0.772 7 E HN 0.552 nan 8.360 nan 0.000 0.479 8 F N 1.914 121.820 119.950 -0.074 0.000 2.259 8 F HA 0.026 4.558 4.527 0.008 0.000 0.298 8 F C 2.263 177.855 175.800 -0.347 0.000 1.088 8 F CA 0.802 58.598 58.000 -0.340 0.000 1.358 8 F CB -0.364 38.439 39.000 -0.328 0.000 1.040 8 F HN -0.048 nan 8.300 nan 0.000 0.505 9 A N -0.875 121.845 122.820 -0.168 0.000 1.940 9 A HA -0.173 4.152 4.320 0.009 0.000 0.219 9 A C 2.417 179.849 177.584 -0.254 0.000 1.176 9 A CA 2.144 54.047 52.037 -0.224 0.000 0.631 9 A CB -1.111 17.830 19.000 -0.098 0.000 0.814 9 A HN 0.387 nan 8.150 nan 0.000 0.446 10 S N -0.587 114.995 115.700 -0.197 0.000 2.357 10 S HA -0.082 4.393 4.470 0.009 0.000 0.221 10 S C 1.952 176.392 174.600 -0.266 0.000 1.031 10 S CA 1.224 59.317 58.200 -0.178 0.000 0.982 10 S CB -0.513 62.630 63.200 -0.095 0.000 0.853 10 S HN 0.353 nan 8.310 nan 0.000 0.458 11 V N 1.449 121.131 119.914 -0.386 0.000 2.231 11 V HA -0.119 4.006 4.120 0.009 0.000 0.248 11 V C 1.542 177.324 176.094 -0.521 0.000 1.054 11 V CA 1.600 63.599 62.300 -0.502 0.000 1.015 11 V CB -1.335 29.942 31.823 -0.910 0.000 0.638 11 V HN 0.525 nan 8.190 nan 0.000 0.444 12 G N 0.617 108.987 108.800 -0.716 0.000 2.350 12 G HA2 0.283 4.248 3.960 0.009 0.000 0.306 12 G HA3 0.283 4.248 3.960 0.009 0.000 0.306 12 G C -0.524 174.127 174.900 -0.415 0.000 1.094 12 G CA -0.398 44.336 45.100 -0.610 0.000 0.953 12 G HN 0.370 nan 8.290 nan 0.000 0.420 13 D N 1.755 121.989 120.400 -0.277 0.000 2.773 13 D HA 0.021 4.666 4.640 0.009 0.000 0.225 13 D C 1.154 177.355 176.300 -0.166 0.000 1.065 13 D CA 0.651 54.537 54.000 -0.191 0.000 1.308 13 D CB -0.236 40.480 40.800 -0.139 0.000 1.144 13 D HN 0.321 nan 8.370 nan 0.000 0.462 14 V N -2.477 117.316 119.914 -0.202 0.000 3.105 14 V HA 0.782 4.907 4.120 0.009 0.000 0.311 14 V C 0.237 176.239 176.094 -0.153 0.000 1.282 14 V CA -0.908 61.291 62.300 -0.167 0.000 1.065 14 V CB 1.883 33.589 31.823 -0.194 0.000 1.136 14 V HN 0.196 nan 8.190 nan 0.000 0.469 15 T N -2.783 111.687 114.554 -0.140 0.000 2.940 15 T HA 0.605 4.960 4.350 0.009 0.000 0.288 15 T C 0.690 175.333 174.700 -0.095 0.000 1.045 15 T CA 0.028 62.064 62.100 -0.106 0.000 1.018 15 T CB 1.507 70.323 68.868 -0.087 0.000 1.151 15 T HN 0.678 nan 8.240 nan 0.000 0.529 16 V N 1.139 121.024 119.914 -0.048 0.000 2.453 16 V HA -0.054 4.071 4.120 0.009 0.000 0.247 16 V C 2.947 179.035 176.094 -0.011 0.000 1.048 16 V CA 1.519 63.815 62.300 -0.007 0.000 1.049 16 V CB -0.940 30.897 31.823 0.024 0.000 0.672 16 V HN 0.781 nan 8.190 nan 0.000 0.457 17 R N 0.676 121.158 120.500 -0.031 0.000 2.080 17 R HA -0.148 4.197 4.340 0.009 0.000 0.236 17 R C 2.436 178.700 176.300 -0.060 0.000 1.137 17 R CA 1.844 57.927 56.100 -0.028 0.000 0.943 17 R CB -1.084 29.188 30.300 -0.047 0.000 0.846 17 R HN 0.512 nan 8.270 nan 0.000 0.431 18 A N 0.668 123.397 122.820 -0.152 0.000 1.892 18 A HA -0.189 4.136 4.320 0.009 0.000 0.218 18 A C 2.207 179.520 177.584 -0.452 0.000 1.188 18 A CA 1.601 53.432 52.037 -0.343 0.000 0.631 18 A CB -0.799 17.965 19.000 -0.393 0.000 0.822 18 A HN 0.257 nan 8.150 nan 0.000 0.447 19 L N -1.480 119.602 121.223 -0.235 0.000 2.083 19 L HA -0.190 4.155 4.340 0.009 0.000 0.209 19 L C 2.915 179.841 176.870 0.092 0.000 1.083 19 L CA 1.464 56.269 54.840 -0.058 0.000 0.752 19 L CB -0.451 41.627 42.059 0.032 0.000 0.899 19 L HN 0.382 nan 8.230 nan 0.000 0.433 20 R N -1.238 119.316 120.500 0.089 0.000 2.075 20 R HA -0.206 4.139 4.340 0.009 0.000 0.232 20 R C 2.324 178.717 176.300 0.155 0.000 1.126 20 R CA 1.613 57.795 56.100 0.136 0.000 0.963 20 R CB -0.451 29.919 30.300 0.116 0.000 0.858 20 R HN 0.235 nan 8.270 nan 0.000 0.435 21 Y N 0.348 120.650 120.300 0.004 0.000 2.128 21 Y HA -0.299 4.255 4.550 0.006 0.000 0.284 21 Y C 1.866 177.881 175.900 0.191 0.000 1.154 21 Y CA 1.468 59.598 58.100 0.051 0.000 1.149 21 Y CB -0.393 38.059 38.460 -0.014 0.000 0.976 21 Y HN 0.032 nan 8.280 nan 0.000 0.505 22 Y N 0.294 120.624 120.300 0.050 0.000 2.224 22 Y HA -0.209 4.346 4.550 0.008 0.000 0.289 22 Y C 2.523 178.410 175.900 -0.021 0.000 1.146 22 Y CA 1.284 59.368 58.100 -0.027 0.000 1.182 22 Y CB -1.180 37.331 38.460 0.085 0.000 0.983 22 Y HN 0.282 nan 8.280 nan 0.000 0.524 23 D N 0.336 120.864 120.400 0.213 0.000 2.097 23 D HA -0.167 4.478 4.640 0.009 0.000 0.197 23 D C 2.193 178.538 176.300 0.075 0.000 0.984 23 D CA 1.413 55.510 54.000 0.161 0.000 0.826 23 D CB 0.017 40.930 40.800 0.190 0.000 0.973 23 D HN 0.289 nan 8.370 nan 0.000 0.460 24 K N 0.777 121.199 120.400 0.038 0.000 2.009 24 K HA -0.118 4.207 4.320 0.009 0.000 0.210 24 K C 2.179 178.743 176.600 -0.061 0.000 1.049 24 K CA 1.865 58.150 56.287 -0.003 0.000 0.929 24 K CB -0.587 31.918 32.500 0.008 0.000 0.714 24 K HN 0.378 nan 8.250 nan 0.000 0.440 25 I N -1.396 119.068 120.570 -0.177 0.000 3.550 25 I HA 0.020 4.195 4.170 0.009 0.000 0.295 25 I C 0.219 176.284 176.117 -0.087 0.000 1.291 25 I CA 0.569 61.764 61.300 -0.174 0.000 1.298 25 I CB -0.785 37.010 38.000 -0.341 0.000 1.026 25 I HN 0.444 nan 8.210 nan 0.000 0.491 26 N N 0.987 119.664 118.700 -0.038 0.000 2.725 26 N HA -0.228 4.517 4.740 0.009 0.000 0.249 26 N C 0.713 176.212 175.510 -0.020 0.000 1.103 26 N CA 0.684 53.729 53.050 -0.008 0.000 0.707 26 N CB -0.642 37.840 38.487 -0.008 0.000 1.043 26 N HN 0.540 nan 8.380 nan 0.000 0.553 27 L N 0.353 121.554 121.223 -0.036 0.000 2.249 27 L HA 0.362 4.707 4.340 0.009 0.000 0.207 27 L C 0.306 177.152 176.870 -0.039 0.000 1.090 27 L CA 1.275 56.064 54.840 -0.085 0.000 0.802 27 L CB 0.230 42.162 42.059 -0.212 0.000 0.947 27 L HN 0.382 nan 8.230 nan 0.000 0.453 28 L N 0.266 121.524 121.223 0.057 0.000 2.661 28 L HA 0.410 4.755 4.340 0.009 0.000 0.263 28 L C -1.326 175.667 176.870 0.206 0.000 0.956 28 L CA -0.344 54.579 54.840 0.139 0.000 0.918 28 L CB 1.134 43.312 42.059 0.199 0.000 1.280 28 L HN -0.094 nan 8.230 nan 0.000 0.416 29 K N 5.779 126.268 120.400 0.147 0.000 2.203 29 K HA 0.649 4.975 4.320 0.009 0.000 0.251 29 K C -2.584 174.035 176.600 0.032 0.000 0.944 29 K CA -1.846 54.508 56.287 0.111 0.000 0.829 29 K CB 1.901 34.440 32.500 0.065 0.000 1.125 29 K HN 0.423 nan 8.250 nan 0.000 0.430 30 P HA 0.012 nan 4.420 nan 0.000 0.268 30 P C -0.112 176.916 177.300 -0.454 0.000 1.204 30 P CA 0.148 62.887 63.100 -0.603 0.000 0.768 30 P CB 1.028 32.005 31.700 -1.204 0.000 0.842 31 S N 0.788 116.299 115.700 -0.316 0.000 2.481 31 S HA -0.015 4.460 4.470 0.009 0.000 0.231 31 S C 0.682 175.112 174.600 -0.284 0.000 0.996 31 S CA 0.847 58.921 58.200 -0.210 0.000 0.942 31 S CB -0.213 62.931 63.200 -0.094 0.000 0.768 31 S HN 0.592 nan 8.310 nan 0.000 0.520 32 D N -1.914 118.199 120.400 -0.479 0.000 2.744 32 D HA 0.512 5.157 4.640 0.009 0.000 0.304 32 D C -1.698 174.152 176.300 -0.750 0.000 1.179 32 D CA -0.379 53.368 54.000 -0.422 0.000 1.024 32 D CB 1.561 42.226 40.800 -0.225 0.000 1.453 32 D HN -0.009 nan 8.370 nan 0.000 0.529 33 Y N -0.679 119.564 120.300 -0.095 0.000 2.581 33 Y HA 0.260 4.815 4.550 0.008 0.000 0.337 33 Y C 0.429 176.300 175.900 -0.049 0.000 1.108 33 Y CA -0.813 57.240 58.100 -0.078 0.000 1.033 33 Y CB 1.754 40.170 38.460 -0.074 0.000 1.318 33 Y HN 0.181 nan 8.280 nan 0.000 0.459 34 T N -2.296 112.353 114.554 0.159 0.000 2.899 34 T HA 0.289 4.645 4.350 0.009 0.000 0.284 34 T C 0.695 175.430 174.700 0.059 0.000 1.004 34 T CA -0.491 61.666 62.100 0.096 0.000 1.043 34 T CB 1.250 70.203 68.868 0.141 0.000 1.013 34 T HN 0.621 nan 8.240 nan 0.000 0.518 35 E N 1.589 121.809 120.200 0.033 0.000 2.160 35 E HA 0.043 4.399 4.350 0.009 0.000 0.195 35 E C 2.287 178.870 176.600 -0.028 0.000 0.991 35 E CA 1.576 57.977 56.400 0.003 0.000 0.810 35 E CB -0.880 28.822 29.700 0.004 0.000 0.742 35 E HN 0.892 nan 8.360 nan 0.000 0.466 36 G N -0.510 108.281 108.800 -0.015 0.000 2.470 36 G HA2 -0.025 3.941 3.960 0.009 0.000 0.220 36 G HA3 -0.025 3.941 3.960 0.009 0.000 0.220 36 G C 1.073 175.796 174.900 -0.294 0.000 1.121 36 G CA 0.661 45.705 45.100 -0.094 0.000 0.766 36 G HN 0.516 nan 8.290 nan 0.000 0.553 37 G N -1.018 107.644 108.800 -0.231 0.000 2.145 37 G HA2 -0.175 3.790 3.960 0.009 0.000 0.176 37 G HA3 -0.175 3.790 3.960 0.009 0.000 0.176 37 G C -0.045 174.699 174.900 -0.260 0.000 1.013 37 G CA -0.032 44.913 45.100 -0.258 0.000 0.689 37 G HN 0.635 nan 8.290 nan 0.000 0.506 38 H N 0.039 119.167 119.070 0.097 0.000 2.502 38 H HA 0.463 5.024 4.556 0.008 0.000 0.338 38 H C 0.929 176.385 175.328 0.213 0.000 1.155 38 H CA -0.530 55.594 56.048 0.126 0.000 1.237 38 H CB 0.947 30.757 29.762 0.080 0.000 1.534 38 H HN 0.278 nan 8.280 nan 0.000 0.523 39 R N 1.268 121.940 120.500 0.287 0.000 2.570 39 R HA 0.174 4.519 4.340 0.009 0.000 0.277 39 R C -0.288 175.902 176.300 -0.183 0.000 1.039 39 R CA -0.082 55.997 56.100 -0.034 0.000 1.065 39 R CB 0.613 30.850 30.300 -0.105 0.000 0.964 39 R HN 0.232 nan 8.270 nan 0.000 0.428 40 L N 4.694 125.642 121.223 -0.459 0.000 2.446 40 L HA 0.341 4.686 4.340 0.009 0.000 0.268 40 L C -1.486 175.100 176.870 -0.473 0.000 0.975 40 L CA -0.712 53.947 54.840 -0.301 0.000 0.848 40 L CB 1.085 43.044 42.059 -0.167 0.000 1.225 40 L HN 0.613 nan 8.230 nan 0.000 0.410 41 Y N 2.750 122.901 120.300 -0.248 0.000 2.304 41 Y HA 0.380 4.935 4.550 0.008 0.000 0.328 41 Y C 1.264 177.085 175.900 -0.132 0.000 1.123 41 Y CA 0.149 58.007 58.100 -0.403 0.000 1.218 41 Y CB 1.372 39.089 38.460 -1.239 0.000 1.207 41 Y HN 0.508 nan 8.280 nan 0.000 0.495 42 T N 2.332 116.921 114.554 0.059 0.000 2.881 42 T HA 0.120 4.475 4.350 0.009 0.000 0.278 42 T C 1.241 176.170 174.700 0.383 0.000 0.982 42 T CA -0.999 61.172 62.100 0.117 0.000 0.989 42 T CB 1.129 70.032 68.868 0.059 0.000 1.058 42 T HN 0.673 nan 8.240 nan 0.000 0.529 43 K N 0.518 121.110 120.400 0.320 0.000 2.211 43 K HA -0.139 4.186 4.320 0.009 0.000 0.203 43 K C 1.054 177.892 176.600 0.397 0.000 1.050 43 K CA 1.366 57.917 56.287 0.439 0.000 0.945 43 K CB -0.019 32.674 32.500 0.323 0.000 0.732 43 K HN 0.473 nan 8.250 nan 0.000 0.451 44 D N 1.315 121.914 120.400 0.331 0.000 2.123 44 D HA -0.136 4.509 4.640 0.009 0.000 0.200 44 D C 1.357 177.838 176.300 0.303 0.000 0.976 44 D CA 1.008 55.205 54.000 0.328 0.000 0.831 44 D CB -0.063 40.850 40.800 0.189 0.000 0.974 44 D HN 0.300 nan 8.370 nan 0.000 0.469 45 D N 0.990 121.550 120.400 0.266 0.000 2.123 45 D HA -0.135 4.510 4.640 0.009 0.000 0.196 45 D C 2.236 178.785 176.300 0.415 0.000 0.992 45 D CA 0.300 54.478 54.000 0.296 0.000 0.833 45 D CB -0.363 40.587 40.800 0.250 0.000 0.954 45 D HN 0.125 nan 8.370 nan 0.000 0.455 46 L N 0.173 121.657 121.223 0.436 0.000 2.079 46 L HA -0.222 4.124 4.340 0.009 0.000 0.210 46 L C 2.018 178.849 176.870 -0.064 0.000 1.081 46 L CA 1.619 56.570 54.840 0.185 0.000 0.752 46 L CB -0.728 41.293 42.059 -0.063 0.000 0.896 46 L HN 0.006 nan 8.230 nan 0.000 0.433 47 Y N -1.755 118.634 120.300 0.149 0.000 2.263 47 Y HA -0.097 4.458 4.550 0.008 0.000 0.292 47 Y C 2.506 178.453 175.900 0.079 0.000 1.130 47 Y CA 1.327 59.481 58.100 0.089 0.000 1.179 47 Y CB -0.778 37.734 38.460 0.086 0.000 0.998 47 Y HN -0.054 nan 8.280 nan 0.000 0.532 48 V N -0.123 119.940 119.914 0.248 0.000 2.332 48 V HA -0.288 3.838 4.120 0.009 0.000 0.248 48 V C 2.338 178.504 176.094 0.121 0.000 1.055 48 V CA 1.669 64.065 62.300 0.159 0.000 1.038 48 V CB -0.821 31.087 31.823 0.142 0.000 0.651 48 V HN 0.337 nan 8.190 nan 0.000 0.450 49 L N 0.237 121.533 121.223 0.123 0.000 2.012 49 L HA -0.231 4.114 4.340 0.009 0.000 0.210 49 L C 2.550 179.432 176.870 0.019 0.000 1.073 49 L CA 2.449 57.322 54.840 0.055 0.000 0.748 49 L CB -0.921 41.108 42.059 -0.049 0.000 0.891 49 L HN 0.485 nan 8.230 nan 0.000 0.431 50 Q N -0.949 118.857 119.800 0.010 0.000 2.096 50 Q HA -0.290 4.055 4.340 0.009 0.000 0.204 50 Q C 2.114 178.162 176.000 0.081 0.000 0.982 50 Q CA 2.190 58.002 55.803 0.016 0.000 0.850 50 Q CB -0.182 28.584 28.738 0.046 0.000 0.901 50 Q HN 0.709 nan 8.270 nan 0.000 0.422 51 Q N 0.203 120.086 119.800 0.138 0.000 2.079 51 Q HA -0.109 4.236 4.340 0.009 0.000 0.200 51 Q C 2.207 178.359 176.000 0.254 0.000 0.974 51 Q CA 1.605 57.544 55.803 0.227 0.000 0.840 51 Q CB -0.061 28.785 28.738 0.179 0.000 0.898 51 Q HN 0.479 nan 8.270 nan 0.000 0.430 52 I N 0.679 121.321 120.570 0.119 0.000 2.179 52 I HA -0.308 3.867 4.170 0.009 0.000 0.242 52 I C 2.365 178.559 176.117 0.128 0.000 1.088 52 I CA 0.924 62.264 61.300 0.067 0.000 1.357 52 I CB -0.383 37.579 38.000 -0.063 0.000 1.051 52 I HN 0.269 nan 8.210 nan 0.000 0.409 53 Q N 0.839 120.702 119.800 0.105 0.000 2.002 53 Q HA -0.078 4.267 4.340 0.009 0.000 0.204 53 Q C 1.410 177.476 176.000 0.109 0.000 0.988 53 Q CA 1.059 56.918 55.803 0.094 0.000 0.843 53 Q CB -0.692 28.059 28.738 0.022 0.000 0.908 53 Q HN 0.438 nan 8.270 nan 0.000 0.420 54 S N -0.282 115.459 115.700 0.068 0.000 2.598 54 S HA 0.091 4.566 4.470 0.009 0.000 0.256 54 S C 0.661 175.334 174.600 0.121 0.000 1.350 54 S CA -0.076 58.105 58.200 -0.033 0.000 0.984 54 S CB 0.158 63.231 63.200 -0.210 0.000 0.930 54 S HN 0.348 nan 8.310 nan 0.000 0.577 55 F N -0.878 119.198 119.950 0.211 0.000 2.578 55 F HA -0.337 4.195 4.527 0.009 0.000 0.656 55 F C 1.792 177.797 175.800 0.342 0.000 0.490 55 F CA 1.905 60.062 58.000 0.261 0.000 0.743 55 F CB -1.282 37.731 39.000 0.021 0.000 1.626 55 F HN 0.613 nan 8.300 nan 0.000 0.260 56 K N -0.292 120.342 120.400 0.391 0.000 2.217 56 K HA -0.147 4.178 4.320 0.009 0.000 0.202 56 K C 1.794 178.551 176.600 0.262 0.000 1.051 56 K CA 1.661 58.128 56.287 0.301 0.000 0.952 56 K CB -0.246 32.390 32.500 0.225 0.000 0.736 56 K HN 0.518 nan 8.250 nan 0.000 0.453 57 H N 0.359 119.512 119.070 0.138 0.000 2.421 57 H HA 0.052 4.614 4.556 0.009 0.000 0.298 57 H C 0.169 175.550 175.328 0.089 0.000 1.087 57 H CA 1.175 57.270 56.048 0.078 0.000 1.330 57 H CB 0.066 29.846 29.762 0.029 0.000 1.388 57 H HN 0.043 nan 8.280 nan 0.000 0.526 58 L N -1.222 120.131 121.223 0.215 0.000 2.454 58 L HA 0.266 4.611 4.340 0.009 0.000 0.256 58 L C 1.744 178.671 176.870 0.096 0.000 1.136 58 L CA -0.196 54.730 54.840 0.144 0.000 0.804 58 L CB 0.675 42.946 42.059 0.353 0.000 1.181 58 L HN 0.164 nan 8.230 nan 0.000 0.469 59 G N 0.362 109.116 108.800 -0.077 0.000 3.229 59 G HA2 0.019 3.984 3.960 0.009 0.000 0.214 59 G HA3 0.019 3.984 3.960 0.009 0.000 0.214 59 G C 0.087 174.933 174.900 -0.089 0.000 1.256 59 G CA -0.211 44.836 45.100 -0.087 0.000 1.042 59 G HN 0.192 nan 8.290 nan 0.000 0.497 60 F N 1.704 121.734 119.950 0.133 0.000 2.443 60 F HA 0.295 4.827 4.527 0.007 0.000 0.353 60 F C 1.366 177.230 175.800 0.107 0.000 1.101 60 F CA -0.699 57.384 58.000 0.139 0.000 1.226 60 F CB 1.136 40.261 39.000 0.209 0.000 1.140 60 F HN 0.072 nan 8.300 nan 0.000 0.557 61 S N 3.516 119.387 115.700 0.285 0.000 2.584 61 S HA 0.241 4.716 4.470 0.009 0.000 0.273 61 S C 1.072 175.768 174.600 0.161 0.000 1.311 61 S CA -0.910 57.400 58.200 0.183 0.000 1.034 61 S CB 1.070 64.349 63.200 0.133 0.000 0.939 61 S HN 0.515 nan 8.310 nan 0.000 0.513 62 L N 3.200 124.497 121.223 0.124 0.000 2.011 62 L HA -0.101 4.244 4.340 0.009 0.000 0.225 62 L C 2.779 179.665 176.870 0.026 0.000 1.084 62 L CA 2.537 57.415 54.840 0.064 0.000 0.791 62 L CB -1.911 40.199 42.059 0.085 0.000 0.898 62 L HN 1.052 nan 8.230 nan 0.000 0.440 63 G N -1.552 107.274 108.800 0.044 0.000 2.491 63 G HA2 -0.292 3.673 3.960 0.009 0.000 0.218 63 G HA3 -0.292 3.673 3.960 0.009 0.000 0.218 63 G C 1.499 176.407 174.900 0.013 0.000 1.180 63 G CA 0.892 46.005 45.100 0.021 0.000 0.774 63 G HN 0.503 nan 8.290 nan 0.000 0.562 64 E N -0.011 120.227 120.200 0.062 0.000 2.085 64 E HA -0.122 4.233 4.350 0.009 0.000 0.194 64 E C 2.534 179.091 176.600 -0.071 0.000 0.994 64 E CA 0.784 57.224 56.400 0.067 0.000 0.801 64 E CB -0.193 29.671 29.700 0.272 0.000 0.743 64 E HN 0.532 nan 8.360 nan 0.000 0.453 65 I N 0.941 121.473 120.570 -0.064 0.000 2.208 65 I HA -0.334 3.841 4.170 0.009 0.000 0.245 65 I C 2.812 178.800 176.117 -0.215 0.000 1.097 65 I CA 1.312 62.499 61.300 -0.188 0.000 1.363 65 I CB -0.287 37.671 38.000 -0.070 0.000 1.051 65 I HN 0.165 nan 8.210 nan 0.000 0.413 66 Q N 1.221 120.940 119.800 -0.136 0.000 2.096 66 Q HA -0.292 4.053 4.340 0.009 0.000 0.204 66 Q C 1.965 177.883 176.000 -0.137 0.000 0.982 66 Q CA 2.336 58.065 55.803 -0.123 0.000 0.850 66 Q CB -0.142 28.547 28.738 -0.083 0.000 0.901 66 Q HN 0.435 nan 8.270 nan 0.000 0.422 67 N N 0.006 118.630 118.700 -0.127 0.000 2.084 67 N HA -0.165 4.580 4.740 0.009 0.000 0.190 67 N C 1.634 177.027 175.510 -0.196 0.000 1.030 67 N CA 1.680 54.655 53.050 -0.125 0.000 0.849 67 N CB -0.168 38.267 38.487 -0.086 0.000 1.012 67 N HN 0.280 nan 8.380 nan 0.000 0.423 68 I N 1.004 121.389 120.570 -0.308 0.000 2.118 68 I HA -0.284 3.891 4.170 0.009 0.000 0.241 68 I C 2.169 178.043 176.117 -0.405 0.000 1.070 68 I CA 1.258 62.275 61.300 -0.472 0.000 1.327 68 I CB -1.184 36.270 38.000 -0.909 0.000 1.034 68 I HN 0.266 nan 8.210 nan 0.000 0.405 69 I N 0.029 120.385 120.570 -0.356 0.000 2.179 69 I HA -0.305 3.870 4.170 0.009 0.000 0.242 69 I C 2.450 178.474 176.117 -0.155 0.000 1.088 69 I CA 1.055 62.214 61.300 -0.236 0.000 1.357 69 I CB -0.409 37.490 38.000 -0.167 0.000 1.051 69 I HN 0.163 nan 8.210 nan 0.000 0.409 70 L N 0.277 121.421 121.223 -0.131 0.000 2.127 70 L HA -0.228 4.117 4.340 0.009 0.000 0.211 70 L C 2.448 179.263 176.870 -0.092 0.000 1.089 70 L CA 1.688 56.473 54.840 -0.091 0.000 0.757 70 L CB -1.166 40.848 42.059 -0.076 0.000 0.899 70 L HN 0.258 nan 8.230 nan 0.000 0.434 71 Q N -0.619 119.109 119.800 -0.120 0.000 2.224 71 Q HA -0.122 4.223 4.340 0.009 0.000 0.203 71 Q C 1.388 177.326 176.000 -0.103 0.000 0.970 71 Q CA 0.917 56.655 55.803 -0.109 0.000 0.865 71 Q CB 0.123 28.783 28.738 -0.131 0.000 0.922 71 Q HN 0.336 nan 8.270 nan 0.000 0.445 72 R N -0.912 119.516 120.500 -0.120 0.000 2.991 72 R HA -0.229 4.117 4.340 0.009 0.000 0.236 72 R C -0.701 175.537 176.300 -0.104 0.000 0.788 72 R CA 1.806 57.847 56.100 -0.099 0.000 1.764 72 R CB -1.728 28.531 30.300 -0.069 0.000 1.289 72 R HN 0.551 nan 8.270 nan 0.000 0.583 73 D N 0.102 120.438 120.400 -0.107 0.000 2.859 73 D HA 0.576 5.221 4.640 0.009 0.000 0.223 73 D C -0.328 175.905 176.300 -0.112 0.000 1.218 73 D CA -0.911 53.026 54.000 -0.105 0.000 0.850 73 D CB 1.693 42.452 40.800 -0.069 0.000 1.656 73 D HN 0.304 nan 8.370 nan 0.000 0.484 74 I N -2.237 118.252 120.570 -0.135 0.000 2.785 74 I HA 0.550 4.725 4.170 0.009 0.000 0.302 74 I C -0.269 175.823 176.117 -0.042 0.000 1.069 74 I CA -1.134 60.104 61.300 -0.103 0.000 1.045 74 I CB 2.188 40.094 38.000 -0.156 0.000 1.236 74 I HN 0.485 nan 8.210 nan 0.000 0.429 75 E N 3.001 123.209 120.200 0.012 0.000 2.498 75 E HA -0.002 4.353 4.350 0.009 0.000 0.252 75 E C 0.331 176.998 176.600 0.112 0.000 1.025 75 E CA 0.147 56.577 56.400 0.050 0.000 0.938 75 E CB 0.832 30.565 29.700 0.056 0.000 0.947 75 E HN 0.783 nan 8.360 nan 0.000 0.478 76 T N 4.419 119.037 114.554 0.107 0.000 2.720 76 T HA -0.212 4.144 4.350 0.009 0.000 0.268 76 T C 1.437 176.260 174.700 0.206 0.000 1.037 76 T CA 1.311 63.520 62.100 0.181 0.000 1.144 76 T CB -0.044 68.900 68.868 0.127 0.000 0.864 76 T HN 0.560 nan 8.240 nan 0.000 0.444 77 E N 0.315 120.593 120.200 0.130 0.000 2.049 77 E HA -0.143 4.212 4.350 0.009 0.000 0.198 77 E C 2.339 179.010 176.600 0.118 0.000 1.007 77 E CA 1.295 57.757 56.400 0.103 0.000 0.809 77 E CB -0.173 29.567 29.700 0.067 0.000 0.749 77 E HN 0.262 nan 8.360 nan 0.000 0.450 78 V N 0.992 120.985 119.914 0.133 0.000 2.307 78 V HA -0.236 3.889 4.120 0.009 0.000 0.245 78 V C 2.148 178.360 176.094 0.197 0.000 1.045 78 V CA 1.866 64.247 62.300 0.135 0.000 1.024 78 V CB -0.635 31.261 31.823 0.122 0.000 0.651 78 V HN 0.305 nan 8.190 nan 0.000 0.449 79 F N 0.710 120.728 119.950 0.113 0.000 2.043 79 F HA -0.236 4.296 4.527 0.008 0.000 0.297 79 F C 2.058 177.965 175.800 0.178 0.000 1.121 79 F CA 1.873 59.977 58.000 0.173 0.000 1.199 79 F CB -0.463 38.633 39.000 0.161 0.000 0.968 79 F HN 0.030 nan 8.300 nan 0.000 0.478 80 L N -0.099 121.145 121.223 0.035 0.000 2.353 80 L HA -0.180 4.165 4.340 0.009 0.000 0.220 80 L C 2.642 179.499 176.870 -0.022 0.000 1.133 80 L CA 1.108 55.902 54.840 -0.076 0.000 0.798 80 L CB -0.697 41.397 42.059 0.059 0.000 0.922 80 L HN 0.203 nan 8.230 nan 0.000 0.445 81 R N 0.014 120.531 120.500 0.028 0.000 2.093 81 R HA -0.045 4.300 4.340 0.009 0.000 0.224 81 R C 1.055 177.403 176.300 0.080 0.000 1.101 81 R CA 0.485 56.626 56.100 0.068 0.000 0.979 81 R CB 0.209 30.545 30.300 0.060 0.000 0.877 81 R HN 0.431 nan 8.270 nan 0.000 0.441 85 F N 2.812 122.694 119.950 -0.114 0.000 2.060 85 F HA -0.091 4.441 4.527 0.009 0.000 0.295 85 F C 2.626 178.317 175.800 -0.181 0.000 1.120 85 F CA 2.496 60.414 58.000 -0.136 0.000 1.205 85 F CB -0.219 38.731 39.000 -0.084 0.000 0.986 85 F HN 0.130 nan 8.300 nan 0.000 0.470 86 Q N 0.935 120.700 119.800 -0.058 0.000 2.248 86 Q HA -0.241 4.104 4.340 0.009 0.000 0.208 86 Q C 2.361 178.215 176.000 -0.245 0.000 0.984 86 Q CA 1.867 57.573 55.803 -0.162 0.000 0.875 86 Q CB -0.514 28.161 28.738 -0.106 0.000 0.910 86 Q HN 0.493 nan 8.270 nan 0.000 0.433 87 R N -0.375 119.971 120.500 -0.257 0.000 2.075 87 R HA -0.134 4.211 4.340 0.009 0.000 0.232 87 R C 1.591 177.703 176.300 -0.313 0.000 1.126 87 R CA 1.480 57.423 56.100 -0.261 0.000 0.963 87 R CB -0.016 30.118 30.300 -0.278 0.000 0.858 87 R HN 0.258 nan 8.270 nan 0.000 0.435 88 E N 0.238 120.181 120.200 -0.428 0.000 2.106 88 E HA -0.121 4.234 4.350 0.009 0.000 0.192 88 E C 2.100 178.483 176.600 -0.362 0.000 0.984 88 E CA 0.975 57.142 56.400 -0.389 0.000 0.806 88 E CB -0.190 29.247 29.700 -0.439 0.000 0.750 88 E HN 0.194 nan 8.360 nan 0.000 0.458 89 V N 1.699 121.340 119.914 -0.455 0.000 2.295 89 V HA -0.238 3.887 4.120 0.009 0.000 0.246 89 V C 2.512 178.474 176.094 -0.221 0.000 1.049 89 V CA 1.378 63.465 62.300 -0.355 0.000 1.024 89 V CB -0.482 31.124 31.823 -0.361 0.000 0.648 89 V HN 0.208 nan 8.190 nan 0.000 0.447 90 L N -0.945 120.157 121.223 -0.202 0.000 2.056 90 L HA -0.161 4.184 4.340 0.009 0.000 0.207 90 L C 2.387 179.179 176.870 -0.130 0.000 1.078 90 L CA 1.416 56.167 54.840 -0.147 0.000 0.749 90 L CB -0.499 41.478 42.059 -0.137 0.000 0.901 90 L HN 0.304 nan 8.230 nan 0.000 0.433 91 L N -0.376 120.760 121.223 -0.145 0.000 2.131 91 L HA -0.181 4.164 4.340 0.009 0.000 0.210 91 L C 2.799 179.605 176.870 -0.106 0.000 1.092 91 L CA 0.967 55.737 54.840 -0.117 0.000 0.759 91 L CB -0.574 41.411 42.059 -0.123 0.000 0.903 91 L HN 0.245 nan 8.230 nan 0.000 0.435 92 A N -0.414 122.331 122.820 -0.124 0.000 1.929 92 A HA -0.203 4.123 4.320 0.009 0.000 0.216 92 A C 2.189 179.724 177.584 -0.082 0.000 1.176 92 A CA 1.510 53.486 52.037 -0.102 0.000 0.628 92 A CB -0.305 18.623 19.000 -0.119 0.000 0.816 92 A HN 0.315 nan 8.150 nan 0.000 0.444 93 E N -0.002 120.145 120.200 -0.088 0.000 2.106 93 E HA -0.195 4.160 4.350 0.009 0.000 0.192 93 E C 2.102 178.665 176.600 -0.062 0.000 0.984 93 E CA 1.613 57.971 56.400 -0.070 0.000 0.806 93 E CB -0.367 29.289 29.700 -0.074 0.000 0.750 93 E HN 0.687 nan 8.360 nan 0.000 0.458 94 Q N -0.289 119.471 119.800 -0.067 0.000 2.084 94 Q HA -0.168 4.178 4.340 0.009 0.000 0.202 94 Q C 1.544 177.511 176.000 -0.055 0.000 0.978 94 Q CA 1.431 57.199 55.803 -0.059 0.000 0.844 94 Q CB 0.077 28.779 28.738 -0.060 0.000 0.898 94 Q HN 0.150 nan 8.270 nan 0.000 0.426 95 E N -0.064 120.102 120.200 -0.057 0.000 2.216 95 E HA -0.090 4.265 4.350 0.009 0.000 0.192 95 E C 1.834 178.401 176.600 -0.055 0.000 0.988 95 E CA 0.343 56.711 56.400 -0.053 0.000 0.834 95 E CB -0.055 29.615 29.700 -0.050 0.000 0.772 95 E HN 0.222 nan 8.360 nan 0.000 0.479 96 R N 0.719 121.189 120.500 -0.051 0.000 2.066 96 R HA -0.061 4.284 4.340 0.009 0.000 0.232 96 R C 2.128 178.397 176.300 -0.053 0.000 1.131 96 R CA 0.783 56.857 56.100 -0.043 0.000 0.955 96 R CB -0.283 29.997 30.300 -0.034 0.000 0.851 96 R HN 0.156 nan 8.270 nan 0.000 0.432 97 I N 0.785 121.325 120.570 -0.050 0.000 2.286 97 I HA -0.211 3.964 4.170 0.009 0.000 0.248 97 I C 2.517 178.594 176.117 -0.067 0.000 1.115 97 I CA 1.292 62.563 61.300 -0.049 0.000 1.392 97 I CB -1.524 36.451 38.000 -0.041 0.000 1.065 97 I HN 0.108 nan 8.210 nan 0.000 0.418 98 A N 1.153 123.930 122.820 -0.070 0.000 1.908 98 A HA -0.237 4.089 4.320 0.009 0.000 0.218 98 A C 2.417 179.922 177.584 -0.131 0.000 1.181 98 A CA 1.774 53.764 52.037 -0.078 0.000 0.627 98 A CB -0.502 18.460 19.000 -0.064 0.000 0.818 98 A HN 0.372 nan 8.150 nan 0.000 0.445 99 K N -0.655 119.640 120.400 -0.175 0.000 2.025 99 K HA -0.042 4.283 4.320 0.009 0.000 0.207 99 K C 1.917 178.180 176.600 -0.563 0.000 1.049 99 K CA 1.325 57.389 56.287 -0.373 0.000 0.933 99 K CB -0.427 31.914 32.500 -0.265 0.000 0.714 99 K HN 0.272 nan 8.250 nan 0.000 0.438 100 V N 2.166 121.933 119.914 -0.245 0.000 2.332 100 V HA -0.268 3.857 4.120 0.009 0.000 0.248 100 V C 2.263 178.317 176.094 -0.066 0.000 1.055 100 V CA 1.670 63.917 62.300 -0.089 0.000 1.038 100 V CB -0.427 31.390 31.823 -0.010 0.000 0.651 100 V HN 0.293 nan 8.190 nan 0.000 0.450 101 L N 0.505 121.681 121.223 -0.077 0.000 2.017 101 L HA -0.168 4.178 4.340 0.009 0.000 0.208 101 L C 2.701 179.557 176.870 -0.024 0.000 1.073 101 L CA 1.962 56.780 54.840 -0.036 0.000 0.745 101 L CB -0.683 41.355 42.059 -0.035 0.000 0.894 101 L HN 0.549 nan 8.230 nan 0.000 0.432 102 S N -2.340 113.322 115.700 -0.064 0.000 2.402 102 S HA -0.120 4.356 4.470 0.009 0.000 0.229 102 S C 0.915 175.576 174.600 0.101 0.000 1.021 102 S CA 0.241 58.442 58.200 0.003 0.000 0.974 102 S CB -0.718 62.475 63.200 -0.012 0.000 0.800 102 S HN 0.451 nan 8.310 nan 0.000 0.484 109 K N 1.533 121.992 120.400 0.098 0.000 2.148 109 K HA 0.107 4.432 4.320 0.009 0.000 0.204 109 K C 2.063 178.697 176.600 0.057 0.000 1.050 109 K CA 1.061 57.387 56.287 0.066 0.000 0.942 109 K CB 0.063 32.588 32.500 0.042 0.000 0.724 109 K HN 0.207 nan 8.250 nan 0.000 0.446 110 K N -0.161 120.285 120.400 0.078 0.000 2.057 110 K HA -0.052 4.273 4.320 0.009 0.000 0.206 110 K C 1.415 177.980 176.600 -0.058 0.000 1.050 110 K CA 1.186 57.460 56.287 -0.022 0.000 0.935 110 K CB 0.013 32.468 32.500 -0.075 0.000 0.715 110 K HN 0.041 nan 8.250 nan 0.000 0.439 111 F N 1.227 121.191 119.950 0.024 0.000 2.765 111 F HA 0.078 4.611 4.527 0.009 0.000 0.302 111 F C 2.235 178.054 175.800 0.032 0.000 1.111 111 F CA 0.120 58.155 58.000 0.059 0.000 1.359 111 F CB -0.116 38.973 39.000 0.148 0.000 1.097 111 F HN 0.079 nan 8.300 nan 0.000 0.577 112 Q N 1.147 121.037 119.800 0.151 0.000 2.112 112 Q HA -0.231 4.114 4.340 0.009 0.000 0.206 112 Q C 1.401 177.431 176.000 0.049 0.000 0.987 112 Q CA 1.864 57.718 55.803 0.086 0.000 0.858 112 Q CB -0.001 28.771 28.738 0.056 0.000 0.905 112 Q HN 0.306 nan 8.270 nan 0.000 0.420 113 K N 0.280 120.692 120.400 0.020 0.000 2.437 113 K HA 0.090 4.415 4.320 0.009 0.000 0.198 113 K C -0.330 176.272 176.600 0.004 0.000 1.024 113 K CA -0.095 56.194 56.287 0.004 0.000 1.148 113 K CB 0.473 32.964 32.500 -0.014 0.000 0.860 113 K HN 0.151 nan 8.250 nan 0.000 0.515 114 E N 1.081 121.294 120.200 0.022 0.000 2.318 114 E HA 0.056 4.411 4.350 0.009 0.000 0.265 114 E C 0.583 177.210 176.600 0.045 0.000 1.069 114 E CA 0.047 56.465 56.400 0.030 0.000 0.893 114 E CB 1.204 30.941 29.700 0.062 0.000 1.076 114 E HN 0.136 nan 8.360 nan 0.000 0.414 115 E N 1.007 121.229 120.200 0.038 0.000 2.028 115 E HA -0.071 4.284 4.350 0.009 0.000 0.190 115 E C 0.196 176.821 176.600 0.041 0.000 0.984 115 E CA 0.862 57.281 56.400 0.032 0.000 0.800 115 E CB 0.291 30.006 29.700 0.024 0.000 0.758 115 E HN 0.096 nan 8.360 nan 0.000 0.448 116 R N 0.488 121.022 120.500 0.057 0.000 2.778 116 R HA 0.428 4.773 4.340 0.009 0.000 0.277 116 R C -0.848 175.522 176.300 0.117 0.000 0.977 116 R CA -0.875 55.261 56.100 0.060 0.000 0.950 116 R CB 1.801 32.129 30.300 0.047 0.000 1.165 116 R HN -0.098 nan 8.270 nan 0.000 0.474 117 V N 3.032 123.003 119.914 0.095 0.000 2.333 117 V HA 0.172 4.297 4.120 0.009 0.000 0.274 117 V C 0.523 176.678 176.094 0.101 0.000 1.028 117 V CA -0.840 61.551 62.300 0.152 0.000 0.851 117 V CB 1.010 32.799 31.823 -0.057 0.000 1.000 117 V HN 0.552 nan 8.190 nan 0.000 0.456 118 N N 4.577 123.414 118.700 0.228 0.000 2.405 118 N HA 0.058 4.803 4.740 0.009 0.000 0.260 118 N C 1.086 176.669 175.510 0.122 0.000 1.152 118 N CA -0.067 53.078 53.050 0.159 0.000 0.948 118 N CB 1.817 40.421 38.487 0.195 0.000 1.111 118 N HN 0.392 nan 8.380 nan 0.000 0.485 119 V N 4.706 124.640 119.914 0.034 0.000 2.282 119 V HA -0.313 3.812 4.120 0.009 0.000 0.249 119 V C 2.450 178.592 176.094 0.080 0.000 1.057 119 V CA 2.445 64.754 62.300 0.015 0.000 1.032 119 V CB -1.011 30.801 31.823 -0.017 0.000 0.645 119 V HN 0.827 nan 8.190 nan 0.000 0.447 120 A N -0.508 122.350 122.820 0.063 0.000 1.908 120 A HA -0.214 4.112 4.320 0.009 0.000 0.218 120 A C 2.170 179.788 177.584 0.057 0.000 1.181 120 A CA 2.237 54.303 52.037 0.048 0.000 0.627 120 A CB -0.572 18.444 19.000 0.028 0.000 0.818 120 A HN 0.447 nan 8.150 nan 0.000 0.445 121 L N -1.761 119.532 121.223 0.118 0.000 2.027 121 L HA -0.011 4.334 4.340 0.009 0.000 0.206 121 L C 2.182 179.199 176.870 0.246 0.000 1.074 121 L CA 2.013 56.938 54.840 0.142 0.000 0.745 121 L CB -0.879 41.355 42.059 0.292 0.000 0.898 121 L HN 0.433 nan 8.230 nan 0.000 0.433 122 F N -0.286 119.700 119.950 0.061 0.000 2.043 122 F HA -0.332 4.199 4.527 0.008 0.000 0.297 122 F C 2.902 178.645 175.800 -0.095 0.000 1.118 122 F CA 2.167 59.996 58.000 -0.285 0.000 1.202 122 F CB -0.862 37.787 39.000 -0.586 0.000 0.965 122 F HN 0.220 nan 8.300 nan 0.000 0.482 123 S N -1.032 114.696 115.700 0.047 0.000 2.370 123 S HA -0.256 4.219 4.470 0.009 0.000 0.226 123 S C 2.383 176.926 174.600 -0.095 0.000 1.033 123 S CA 1.739 59.917 58.200 -0.037 0.000 1.011 123 S CB -0.988 62.233 63.200 0.034 0.000 0.852 123 S HN 0.582 nan 8.310 nan 0.000 0.457 124 S N -0.281 115.369 115.700 -0.082 0.000 2.356 124 S HA -0.062 4.413 4.470 0.009 0.000 0.223 124 S C 1.610 176.130 174.600 -0.133 0.000 1.032 124 S CA 1.542 59.658 58.200 -0.140 0.000 1.005 124 S CB -0.755 62.306 63.200 -0.231 0.000 0.867 124 S HN 0.678 nan 8.310 nan 0.000 0.449 125 F N 0.708 120.629 119.950 -0.048 0.000 2.171 125 F HA -0.032 4.500 4.527 0.009 0.000 0.300 125 F C 2.155 177.848 175.800 -0.178 0.000 1.090 125 F CA 0.742 58.713 58.000 -0.047 0.000 1.293 125 F CB -0.264 38.756 39.000 0.032 0.000 1.013 125 F HN 0.273 nan 8.300 nan 0.000 0.486 126 L N 0.419 121.524 121.223 -0.197 0.000 1.994 126 L HA -0.241 4.104 4.340 0.009 0.000 0.208 126 L C 2.360 179.130 176.870 -0.168 0.000 1.071 126 L CA 1.812 56.412 54.840 -0.400 0.000 0.745 126 L CB -1.037 40.724 42.059 -0.497 0.000 0.892 126 L HN 0.056 nan 8.230 nan 0.000 0.431 127 Q N -0.726 119.017 119.800 -0.094 0.000 2.112 127 Q HA -0.196 4.149 4.340 0.009 0.000 0.206 127 Q C 1.748 177.770 176.000 0.037 0.000 0.987 127 Q CA 2.433 58.217 55.803 -0.033 0.000 0.858 127 Q CB -0.534 28.183 28.738 -0.035 0.000 0.905 127 Q HN 0.572 nan 8.270 nan 0.000 0.420 128 T N 0.056 114.662 114.554 0.086 0.000 3.320 128 T HA -0.050 4.306 4.350 0.009 0.000 0.262 128 T C -0.237 174.600 174.700 0.227 0.000 1.187 128 T CA 0.216 62.400 62.100 0.139 0.000 1.038 128 T CB -0.540 68.432 68.868 0.174 0.000 0.939 128 T HN 0.140 nan 8.240 nan 0.000 0.550 129 F N 2.967 122.860 119.950 -0.095 0.000 2.425 129 F HA 0.428 4.960 4.527 0.008 0.000 0.354 129 F C 0.478 176.213 175.800 -0.108 0.000 1.162 129 F CA -1.087 56.830 58.000 -0.139 0.000 1.250 129 F CB -0.110 38.694 39.000 -0.327 0.000 1.579 129 F HN 0.156 nan 8.300 nan 0.000 0.589 130 I N 0.000 120.534 120.570 -0.061 0.000 2.984 130 I HA 0.000 4.175 4.170 0.009 0.000 0.288 130 I CA 0.000 61.273 61.300 -0.046 0.000 1.566 130 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 130 I HN 0.000 nan 8.210 nan 0.000 0.494