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 3ofz_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 K N -0.516 119.882 120.400 -0.002 0.000 2.790 3 K HA -0.215 4.105 4.320 0.000 0.000 0.443 3 K C 1.290 177.886 176.600 -0.007 0.000 0.352 3 K CA 1.040 57.328 56.287 0.003 0.000 1.972 3 K CB -1.149 31.361 32.500 0.017 0.000 0.484 3 K HN 0.034 nan 8.250 nan 0.000 0.362 4 K N 1.823 122.222 120.400 -0.002 0.000 2.007 4 K HA 0.182 4.502 4.320 0.000 0.000 0.206 4 K C 1.863 178.442 176.600 -0.035 0.000 1.047 4 K CA 2.492 58.772 56.287 -0.011 0.000 0.937 4 K CB -0.349 32.154 32.500 0.004 0.000 0.718 4 K HN 0.378 nan 8.250 nan 0.000 0.438 5 S N 0.640 116.324 115.700 -0.026 0.000 2.383 5 S HA -0.161 4.309 4.470 0.000 0.000 0.229 5 S C 2.028 176.605 174.600 -0.038 0.000 1.030 5 S CA 1.151 59.332 58.200 -0.031 0.000 1.002 5 S CB -0.576 62.611 63.200 -0.021 0.000 0.829 5 S HN 0.525 nan 8.310 nan 0.000 0.467 6 A N 1.976 124.774 122.820 -0.035 0.000 1.877 6 A HA -0.121 4.199 4.320 0.000 0.000 0.216 6 A C 2.099 179.644 177.584 -0.064 0.000 1.186 6 A CA 1.657 53.671 52.037 -0.039 0.000 0.620 6 A CB -0.616 18.368 19.000 -0.027 0.000 0.822 6 A HN 0.451 nan 8.150 nan 0.000 0.443 7 R N -0.138 120.306 120.500 -0.094 0.000 2.105 7 R HA -0.116 4.224 4.340 0.000 0.000 0.239 7 R C 1.865 178.069 176.300 -0.160 0.000 1.135 7 R CA 1.653 57.649 56.100 -0.173 0.000 0.967 7 R CB -0.381 29.749 30.300 -0.282 0.000 0.861 7 R HN 0.579 nan 8.270 nan 0.000 0.442 8 I N 1.085 121.587 120.570 -0.112 0.000 2.094 8 I HA -0.289 3.881 4.170 0.000 0.000 0.234 8 I C 2.527 178.602 176.117 -0.069 0.000 1.063 8 I CA 1.755 63.001 61.300 -0.090 0.000 1.328 8 I CB -0.744 37.216 38.000 -0.066 0.000 1.058 8 I HN 0.263 nan 8.210 nan 0.000 0.400 9 R N 1.519 121.987 120.500 -0.052 0.000 2.159 9 R HA -0.175 4.165 4.340 0.000 0.000 0.237 9 R C 2.224 178.501 176.300 -0.039 0.000 1.131 9 R CA 1.369 57.446 56.100 -0.039 0.000 0.982 9 R CB -0.813 29.469 30.300 -0.030 0.000 0.868 9 R HN 0.244 nan 8.270 nan 0.000 0.453 10 R N 0.073 120.544 120.500 -0.049 0.000 2.193 10 R HA -0.026 4.314 4.340 0.000 0.000 0.229 10 R C 1.322 177.597 176.300 -0.043 0.000 1.110 10 R CA 1.408 57.481 56.100 -0.044 0.000 0.988 10 R CB -0.085 30.180 30.300 -0.059 0.000 0.871 10 R HN 0.484 nan 8.270 nan 0.000 0.458 11 A N -1.512 121.273 122.820 -0.057 0.000 2.259 11 A HA 0.095 4.415 4.320 0.000 0.000 0.213 11 A C 1.733 179.297 177.584 -0.034 0.000 1.209 11 A CA 0.129 52.137 52.037 -0.048 0.000 0.910 11 A CB 0.193 19.145 19.000 -0.079 0.000 0.946 11 A HN 0.216 nan 8.150 nan 0.000 0.497 12 T N -0.131 114.402 114.554 -0.035 0.000 2.778 12 T HA -0.171 4.179 4.350 0.000 0.000 0.269 12 T C 2.035 176.723 174.700 -0.019 0.000 1.050 12 T CA 1.741 63.824 62.100 -0.028 0.000 1.137 12 T CB -0.227 68.624 68.868 -0.028 0.000 0.860 12 T HN 0.530 nan 8.240 nan 0.000 0.468 13 R N 0.489 120.980 120.500 -0.014 0.000 2.055 13 R HA 0.057 4.397 4.340 0.000 0.000 0.228 13 R C 2.721 179.017 176.300 -0.005 0.000 1.143 13 R CA 1.251 57.346 56.100 -0.008 0.000 0.945 13 R CB -0.497 29.800 30.300 -0.005 0.000 0.841 13 R HN 0.334 nan 8.270 nan 0.000 0.429 14 A N 1.644 124.464 122.820 -0.001 0.000 1.948 14 A HA -0.181 4.139 4.320 0.000 0.000 0.220 14 A C 2.182 179.764 177.584 -0.003 0.000 1.177 14 A CA 1.270 53.310 52.037 0.005 0.000 0.636 14 A CB -0.538 18.473 19.000 0.019 0.000 0.815 14 A HN 0.273 nan 8.150 nan 0.000 0.449 15 R N -0.993 119.500 120.500 -0.012 0.000 2.083 15 R HA -0.132 4.208 4.340 0.000 0.000 0.237 15 R C 2.331 178.621 176.300 -0.017 0.000 1.137 15 R CA 1.811 57.899 56.100 -0.021 0.000 0.951 15 R CB -0.470 29.813 30.300 -0.028 0.000 0.851 15 R HN 0.466 nan 8.270 nan 0.000 0.434 16 R N 1.029 121.521 120.500 -0.014 0.000 2.090 16 R HA -0.041 4.299 4.340 0.000 0.000 0.228 16 R C 2.049 178.344 176.300 -0.008 0.000 1.110 16 R CA 1.247 57.339 56.100 -0.012 0.000 0.973 16 R CB -0.241 30.052 30.300 -0.011 0.000 0.869 16 R HN -0.133 nan 8.270 nan 0.000 0.440 17 K N 0.062 120.459 120.400 -0.005 0.000 2.211 17 K HA -0.050 4.270 4.320 0.000 0.000 0.203 17 K C 1.563 178.163 176.600 -0.000 0.000 1.050 17 K CA 0.903 57.189 56.287 -0.001 0.000 0.945 17 K CB -0.257 32.245 32.500 0.003 0.000 0.732 17 K HN 0.160 nan 8.250 nan 0.000 0.451 18 L N 0.911 122.132 121.223 -0.003 0.000 2.240 18 L HA -0.007 4.333 4.340 0.000 0.000 0.211 18 L C 2.457 179.322 176.870 -0.008 0.000 1.106 18 L CA 1.330 56.168 54.840 -0.005 0.000 0.793 18 L CB -0.335 41.717 42.059 -0.011 0.000 0.927 18 L HN 0.252 nan 8.230 nan 0.000 0.446 19 Q N -0.659 119.135 119.800 -0.010 0.000 2.033 19 Q HA -0.227 4.113 4.340 0.000 0.000 0.196 19 Q C 2.044 178.041 176.000 -0.006 0.000 0.970 19 Q CA 1.601 57.398 55.803 -0.010 0.000 0.828 19 Q CB -0.006 28.724 28.738 -0.013 0.000 0.895 19 Q HN 0.507 nan 8.270 nan 0.000 0.440 20 E N 0.370 120.567 120.200 -0.005 0.000 2.048 20 E HA -0.242 4.108 4.350 0.000 0.000 0.202 20 E C 2.058 178.658 176.600 -0.001 0.000 1.021 20 E CA 1.759 58.158 56.400 -0.003 0.000 0.825 20 E CB -0.256 29.443 29.700 -0.002 0.000 0.756 20 E HN 0.387 nan 8.360 nan 0.000 0.454 21 L N -0.145 121.078 121.223 0.001 0.000 2.187 21 L HA -0.108 4.232 4.340 0.000 0.000 0.213 21 L C 0.918 177.790 176.870 0.003 0.000 1.100 21 L CA 0.570 55.412 54.840 0.004 0.000 0.765 21 L CB -0.726 41.337 42.059 0.007 0.000 0.904 21 L HN 0.442 nan 8.230 nan 0.000 0.437 22 G N 0.337 109.137 108.800 0.000 0.000 2.675 22 G HA2 0.024 3.984 3.960 0.000 0.000 0.196 22 G HA3 0.024 3.984 3.960 0.000 0.000 0.196 22 G C -0.308 174.593 174.900 0.001 0.000 0.679 22 G CA 0.023 45.123 45.100 -0.001 0.000 0.886 22 G HN 0.727 nan 8.290 nan 0.000 0.320 23 A N 2.548 125.367 122.820 -0.002 0.000 2.534 23 A HA 0.905 5.225 4.320 0.000 0.000 0.300 23 A C 0.318 177.898 177.584 -0.007 0.000 1.054 23 A CA 0.449 52.487 52.037 0.001 0.000 0.858 23 A CB 0.278 19.282 19.000 0.008 0.000 1.333 23 A HN 2.508 nan 8.150 nan 0.000 0.391 24 T N 0.805 115.357 114.554 -0.005 0.000 2.777 24 T HA 0.260 4.610 4.350 0.000 0.000 0.273 24 T C 0.232 174.916 174.700 -0.027 0.000 1.016 24 T CA 0.793 62.886 62.100 -0.012 0.000 1.156 24 T CB -0.368 68.499 68.868 -0.001 0.000 1.019 24 T HN 1.252 nan 8.240 nan 0.000 0.503 25 R N 2.434 122.905 120.500 -0.049 0.000 2.561 25 R HA 0.626 4.966 4.340 0.000 0.000 0.297 25 R C -1.077 175.145 176.300 -0.129 0.000 0.969 25 R CA -1.370 54.677 56.100 -0.088 0.000 0.879 25 R CB 1.021 31.271 30.300 -0.084 0.000 1.178 25 R HN 0.489 nan 8.270 nan 0.000 0.445 26 L N 3.941 125.041 121.223 -0.206 0.000 2.385 26 L HA 0.248 4.588 4.340 0.000 0.000 0.281 26 L C -1.071 175.573 176.870 -0.376 0.000 1.106 26 L CA -0.208 54.476 54.840 -0.259 0.000 0.856 26 L CB 1.232 43.092 42.059 -0.331 0.000 1.186 26 L HN 0.566 nan 8.230 nan 0.000 0.453 27 V N 6.614 126.381 119.914 -0.245 0.000 2.334 27 V HA 0.353 4.473 4.120 0.000 0.000 0.281 27 V C -0.073 175.930 176.094 -0.152 0.000 1.016 27 V CA -0.691 61.478 62.300 -0.219 0.000 0.832 27 V CB 1.497 33.255 31.823 -0.109 0.000 0.999 27 V HN 0.563 nan 8.190 nan 0.000 0.439 28 V N 5.680 125.473 119.914 -0.202 0.000 2.481 28 V HA 0.545 4.665 4.120 0.000 0.000 0.286 28 V C -0.437 175.746 176.094 0.147 0.000 1.042 28 V CA -0.161 62.118 62.300 -0.034 0.000 0.928 28 V CB 1.373 33.167 31.823 -0.049 0.000 0.986 28 V HN 0.963 nan 8.190 nan 0.000 0.462 29 H N 7.157 126.262 119.070 0.060 0.000 2.600 29 H HA 0.551 5.107 4.556 -0.000 0.000 0.357 29 H C -0.896 174.378 175.328 -0.089 0.000 1.106 29 H CA -0.830 55.282 56.048 0.106 0.000 1.193 29 H CB 1.932 31.693 29.762 -0.001 0.000 1.594 29 H HN 0.826 nan 8.280 nan 0.000 0.526 30 R N 2.450 122.301 120.500 -1.081 0.000 2.923 30 R HA 0.509 4.849 4.340 0.000 0.000 0.252 30 R C -1.133 174.763 176.300 -0.674 0.000 1.130 30 R CA -0.529 55.063 56.100 -0.845 0.000 1.043 30 R CB 2.222 31.860 30.300 -1.103 0.000 1.205 30 R HN 0.706 nan 8.270 nan 0.000 0.495 31 T N 0.463 114.859 114.554 -0.263 0.000 2.907 31 T HA 0.220 4.570 4.350 0.000 0.000 0.344 31 T C -2.396 172.298 174.700 -0.010 0.000 1.675 31 T CA -1.033 61.034 62.100 -0.055 0.000 1.076 31 T CB 1.600 70.548 68.868 0.134 0.000 1.483 31 T HN 0.399 nan 8.240 nan 0.000 0.487 32 P HA -0.080 nan 4.420 nan 0.000 0.215 32 P C 1.164 178.466 177.300 0.004 0.000 1.163 32 P CA 1.255 64.376 63.100 0.035 0.000 0.894 32 P CB 0.200 31.946 31.700 0.076 0.000 0.791 33 R N -2.407 118.128 120.500 0.058 0.000 2.312 33 R HA 0.086 4.426 4.340 0.000 0.000 0.205 33 R C -0.102 176.041 176.300 -0.261 0.000 0.904 33 R CA 0.360 56.441 56.100 -0.031 0.000 1.052 33 R CB 0.109 30.518 30.300 0.181 0.000 1.014 33 R HN 0.294 nan 8.270 nan 0.000 0.503 34 H N -1.469 117.562 119.070 -0.065 0.000 3.017 34 H HA 0.421 4.977 4.556 -0.000 0.000 0.346 34 H C -1.656 173.660 175.328 -0.020 0.000 1.286 34 H CA -0.631 55.355 56.048 -0.104 0.000 1.120 34 H CB 2.024 31.711 29.762 -0.124 0.000 1.860 34 H HN 0.004 nan 8.280 nan 0.000 0.542 35 I N 1.899 122.463 120.570 -0.011 0.000 2.619 35 I HA 0.422 4.592 4.170 0.000 0.000 0.292 35 I C -1.484 174.658 176.117 0.042 0.000 1.100 35 I CA -0.528 60.824 61.300 0.087 0.000 1.043 35 I CB 1.166 39.136 38.000 -0.049 0.000 1.239 35 I HN 0.593 nan 8.210 nan 0.000 0.420 36 Y N 5.490 125.796 120.300 0.010 0.000 2.587 36 Y HA 0.877 5.427 4.550 0.000 0.000 0.337 36 Y C 0.059 175.973 175.900 0.023 0.000 1.065 36 Y CA -1.211 56.914 58.100 0.041 0.000 1.126 36 Y CB 2.062 40.577 38.460 0.090 0.000 1.279 36 Y HN 0.607 nan 8.280 nan 0.000 0.489 37 A N 1.798 124.724 122.820 0.177 0.000 2.517 37 A HA 0.665 4.985 4.320 0.000 0.000 0.297 37 A C -1.734 175.886 177.584 0.061 0.000 1.050 37 A CA -0.799 51.289 52.037 0.086 0.000 0.694 37 A CB 1.818 20.855 19.000 0.062 0.000 1.277 37 A HN 0.707 nan 8.150 nan 0.000 0.400 38 Q N 0.851 120.662 119.800 0.017 0.000 2.353 38 Q HA 0.659 4.999 4.340 0.000 0.000 0.275 38 Q C -1.869 174.114 176.000 -0.028 0.000 1.029 38 Q CA -0.912 54.894 55.803 0.006 0.000 0.848 38 Q CB 2.106 30.853 28.738 0.016 0.000 1.390 38 Q HN 0.461 nan 8.270 nan 0.000 0.401 39 V N 3.917 123.820 119.914 -0.018 0.000 2.350 39 V HA 0.435 4.555 4.120 0.000 0.000 0.276 39 V C -0.366 175.714 176.094 -0.023 0.000 1.028 39 V CA -0.348 61.935 62.300 -0.028 0.000 0.860 39 V CB 1.038 32.855 31.823 -0.011 0.000 0.990 39 V HN 0.668 nan 8.190 nan 0.000 0.453 40 I N 4.544 125.093 120.570 -0.034 0.000 2.441 40 I HA 0.563 4.733 4.170 0.000 0.000 0.295 40 I C 0.811 176.914 176.117 -0.024 0.000 0.994 40 I CA -0.641 60.643 61.300 -0.028 0.000 1.144 40 I CB 1.892 39.870 38.000 -0.036 0.000 1.314 40 I HN 0.653 nan 8.210 nan 0.000 0.445 41 A N 7.747 130.558 122.820 -0.016 0.000 2.504 41 A HA 0.152 4.472 4.320 0.000 0.000 0.242 41 A C -1.764 175.812 177.584 -0.015 0.000 1.100 41 A CA -0.381 51.648 52.037 -0.012 0.000 0.786 41 A CB -0.509 18.486 19.000 -0.009 0.000 1.050 41 A HN 0.588 nan 8.150 nan 0.000 0.512 42 P HA -0.116 nan 4.420 nan 0.000 0.217 42 P C 0.989 178.282 177.300 -0.012 0.000 1.151 42 P CA 1.558 64.651 63.100 -0.011 0.000 0.828 42 P CB -0.214 31.483 31.700 -0.006 0.000 0.788 43 N N -0.613 118.081 118.700 -0.011 0.000 2.430 43 N HA -0.108 4.632 4.740 0.000 0.000 0.186 43 N C 1.400 176.901 175.510 -0.015 0.000 1.032 43 N CA 1.731 54.774 53.050 -0.011 0.000 0.893 43 N CB -1.274 37.207 38.487 -0.009 0.000 0.957 43 N HN 0.185 nan 8.380 nan 0.000 0.442 44 G N -1.963 106.826 108.800 -0.018 0.000 2.199 44 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 44 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 44 G C 1.025 175.911 174.900 -0.022 0.000 0.982 44 G CA 0.477 45.564 45.100 -0.022 0.000 0.632 44 G HN 0.431 nan 8.290 nan 0.000 0.529 45 S N 0.300 115.989 115.700 -0.018 0.000 2.511 45 S HA 0.288 4.758 4.470 0.000 0.000 0.214 45 S C 0.499 175.090 174.600 -0.016 0.000 0.997 45 S CA 0.750 58.939 58.200 -0.018 0.000 0.908 45 S CB 0.325 63.516 63.200 -0.015 0.000 0.803 45 S HN 0.901 nan 8.310 nan 0.000 0.504 46 E N 1.136 121.328 120.200 -0.015 0.000 2.256 46 E HA 0.530 4.880 4.350 0.000 0.000 0.268 46 E C -0.803 175.790 176.600 -0.012 0.000 0.877 46 E CA -1.055 55.338 56.400 -0.012 0.000 0.757 46 E CB 1.925 31.620 29.700 -0.009 0.000 1.183 46 E HN 0.036 nan 8.360 nan 0.000 0.418 47 V N 1.768 121.676 119.914 -0.010 0.000 2.481 47 V HA 0.329 4.449 4.120 0.000 0.000 0.286 47 V C 0.794 176.886 176.094 -0.003 0.000 1.042 47 V CA -0.621 61.674 62.300 -0.008 0.000 0.928 47 V CB 0.778 32.597 31.823 -0.007 0.000 0.986 47 V HN 0.865 nan 8.190 nan 0.000 0.462 48 L N 3.848 125.069 121.223 -0.002 0.000 2.189 48 L HA 0.362 4.702 4.340 0.000 0.000 0.199 48 L C 0.558 177.432 176.870 0.006 0.000 1.074 48 L CA 0.542 55.384 54.840 0.002 0.000 0.783 48 L CB -0.211 41.850 42.059 0.004 0.000 0.955 48 L HN 0.515 nan 8.230 nan 0.000 0.460 49 V N -0.460 119.458 119.914 0.007 0.000 2.864 49 V HA 0.864 4.984 4.120 0.000 0.000 0.314 49 V C -0.591 175.510 176.094 0.013 0.000 1.073 49 V CA -0.507 61.800 62.300 0.012 0.000 0.956 49 V CB 1.857 33.690 31.823 0.017 0.000 1.023 49 V HN 0.346 nan 8.190 nan 0.000 0.435 50 A N 2.293 125.124 122.820 0.017 0.000 2.599 50 A HA 0.968 5.288 4.320 0.000 0.000 0.294 50 A C -1.124 176.474 177.584 0.024 0.000 1.055 50 A CA 0.013 52.064 52.037 0.024 0.000 0.683 50 A CB 1.626 20.642 19.000 0.027 0.000 1.278 50 A HN 2.021 nan 8.150 nan 0.000 0.412 51 A N 0.563 123.400 122.820 0.028 0.000 2.547 51 A HA 0.969 5.289 4.320 0.000 0.000 0.297 51 A C -0.480 177.104 177.584 0.001 0.000 1.056 51 A CA 0.211 52.255 52.037 0.012 0.000 0.688 51 A CB 1.265 20.273 19.000 0.013 0.000 1.282 51 A HN 2.499 nan 8.150 nan 0.000 0.400 52 S N -0.459 115.212 115.700 -0.048 0.000 2.547 52 S HA 0.562 5.032 4.470 0.000 0.000 0.270 52 S C 0.252 174.749 174.600 -0.171 0.000 1.150 52 S CA 0.123 58.232 58.200 -0.151 0.000 0.850 52 S CB 1.038 64.100 63.200 -0.229 0.000 1.118 52 S HN 1.729 nan 8.310 nan 0.000 0.461 53 T N -1.940 112.488 114.554 -0.210 0.000 3.284 53 T HA 0.049 4.399 4.350 0.000 0.000 0.252 53 T C 1.090 175.830 174.700 0.067 0.000 1.144 53 T CA 0.624 62.677 62.100 -0.078 0.000 1.021 53 T CB -0.264 68.530 68.868 -0.123 0.000 0.984 53 T HN 0.876 nan 8.240 nan 0.000 0.545 54 V N 0.286 120.121 119.914 -0.131 0.000 3.647 54 V HA 0.284 4.404 4.120 0.000 0.000 0.279 54 V C 0.337 176.388 176.094 -0.071 0.000 1.314 54 V CA -0.241 61.961 62.300 -0.164 0.000 1.125 54 V CB -0.401 31.224 31.823 -0.331 0.000 0.907 54 V HN 0.516 nan 8.190 nan 0.000 0.434 55 E N 0.884 121.052 120.200 -0.054 0.000 2.130 55 E HA 0.208 4.558 4.350 0.000 0.000 0.284 55 E C 0.571 177.163 176.600 -0.014 0.000 1.018 55 E CA -0.340 56.042 56.400 -0.030 0.000 0.817 55 E CB 1.416 31.098 29.700 -0.030 0.000 1.078 55 E HN 0.457 nan 8.360 nan 0.000 0.396 56 K N 2.208 122.605 120.400 -0.006 0.000 2.005 56 K HA -0.346 3.974 4.320 0.000 0.000 0.229 56 K C 2.023 178.622 176.600 -0.003 0.000 1.050 56 K CA 1.888 58.175 56.287 0.001 0.000 0.994 56 K CB -0.569 31.932 32.500 0.002 0.000 0.736 56 K HN 0.513 nan 8.250 nan 0.000 0.448 57 A N 1.819 124.637 122.820 -0.004 0.000 1.894 57 A HA -0.230 4.090 4.320 0.000 0.000 0.220 57 A C 2.229 179.807 177.584 -0.009 0.000 1.237 57 A CA 2.343 54.377 52.037 -0.005 0.000 0.660 57 A CB -1.135 17.863 19.000 -0.004 0.000 0.835 57 A HN 0.415 nan 8.150 nan 0.000 0.461 58 I N -1.293 119.269 120.570 -0.014 0.000 3.241 58 I HA -0.082 4.088 4.170 0.000 0.000 0.280 58 I C 1.955 178.055 176.117 -0.028 0.000 1.320 58 I CA 0.795 62.082 61.300 -0.021 0.000 1.413 58 I CB -0.426 37.558 38.000 -0.028 0.000 1.060 58 I HN 0.434 nan 8.210 nan 0.000 0.500 59 A N -0.051 122.756 122.820 -0.021 0.000 2.027 59 A HA 0.057 4.377 4.320 0.000 0.000 0.196 59 A C 2.003 179.578 177.584 -0.014 0.000 1.573 59 A CA -0.173 51.848 52.037 -0.026 0.000 1.097 59 A CB -0.048 18.942 19.000 -0.018 0.000 1.196 59 A HN 0.237 nan 8.150 nan 0.000 0.462 60 E N 0.668 120.865 120.200 -0.005 0.000 2.284 60 E HA -0.231 4.119 4.350 0.000 0.000 0.200 60 E C 0.703 177.302 176.600 -0.001 0.000 1.008 60 E CA 1.449 57.849 56.400 0.001 0.000 0.829 60 E CB -0.029 29.672 29.700 0.001 0.000 0.744 60 E HN 0.802 nan 8.360 nan 0.000 0.491 61 Q N 0.196 119.992 119.800 -0.006 0.000 2.851 61 Q HA 0.404 4.744 4.340 0.000 0.000 0.331 61 Q C -1.121 174.873 176.000 -0.010 0.000 0.979 61 Q CA -0.289 55.510 55.803 -0.006 0.000 0.955 61 Q CB 0.365 29.099 28.738 -0.006 0.000 1.298 61 Q HN 0.009 nan 8.270 nan 0.000 0.432 62 L N 0.754 121.972 121.223 -0.009 0.000 2.482 62 L HA 0.369 4.709 4.340 0.000 0.000 0.263 62 L C 0.786 177.663 176.870 0.013 0.000 0.957 62 L CA -0.750 54.084 54.840 -0.011 0.000 0.836 62 L CB 2.293 44.330 42.059 -0.038 0.000 1.324 62 L HN 0.207 nan 8.230 nan 0.000 0.406 63 K N 1.697 122.112 120.400 0.025 0.000 2.044 63 K HA -0.162 4.158 4.320 0.000 0.000 0.210 63 K C -0.481 176.195 176.600 0.127 0.000 1.049 63 K CA 1.859 58.178 56.287 0.053 0.000 0.927 63 K CB 0.190 32.718 32.500 0.048 0.000 0.713 63 K HN 0.546 nan 8.250 nan 0.000 0.443 64 Y N 0.415 120.677 120.300 -0.064 0.000 2.436 64 Y HA 0.145 4.695 4.550 -0.000 0.000 0.327 64 Y C -1.168 174.659 175.900 -0.122 0.000 1.138 64 Y CA -1.383 56.665 58.100 -0.086 0.000 1.042 64 Y CB 0.955 39.373 38.460 -0.071 0.000 1.302 64 Y HN 0.141 nan 8.280 nan 0.000 0.439 65 T N 1.170 115.432 114.554 -0.487 0.000 2.856 65 T HA 0.462 4.812 4.350 0.000 0.000 0.306 65 T C 0.845 175.024 174.700 -0.868 0.000 1.062 65 T CA 0.187 61.909 62.100 -0.631 0.000 1.083 65 T CB 0.555 68.935 68.868 -0.814 0.000 0.984 65 T HN 1.893 nan 8.240 nan 0.000 0.542 66 G N 2.248 110.721 108.800 -0.545 0.000 2.354 66 G HA2 -0.112 3.848 3.960 0.000 0.000 0.278 66 G HA3 -0.112 3.848 3.960 0.000 0.000 0.278 66 G C -0.196 174.470 174.900 -0.390 0.000 0.953 66 G CA -0.035 44.812 45.100 -0.421 0.000 1.346 66 G HN 1.474 nan 8.290 nan 0.000 0.467 67 N N -1.032 117.523 118.700 -0.243 0.000 2.745 67 N HA 0.224 4.964 4.740 0.000 0.000 0.256 67 N C 0.897 176.348 175.510 -0.097 0.000 1.268 67 N CA -0.491 52.486 53.050 -0.121 0.000 0.887 67 N CB 0.645 39.114 38.487 -0.031 0.000 1.575 67 N HN 0.106 nan 8.380 nan 0.000 0.496 68 K N 0.268 120.623 120.400 -0.075 0.000 2.044 68 K HA -0.271 4.049 4.320 0.000 0.000 0.224 68 K C 0.718 177.276 176.600 -0.070 0.000 1.056 68 K CA 2.692 58.931 56.287 -0.080 0.000 0.962 68 K CB -0.302 32.153 32.500 -0.076 0.000 0.730 68 K HN 0.565 nan 8.250 nan 0.000 0.453 69 D N -0.063 120.304 120.400 -0.054 0.000 2.126 69 D HA -0.228 4.412 4.640 0.000 0.000 0.190 69 D C 1.924 178.190 176.300 -0.056 0.000 1.001 69 D CA 1.665 55.638 54.000 -0.046 0.000 0.841 69 D CB -0.279 40.503 40.800 -0.030 0.000 0.949 69 D HN 0.350 nan 8.370 nan 0.000 0.446 70 A N 1.693 124.466 122.820 -0.077 0.000 1.873 70 A HA -0.190 4.130 4.320 0.000 0.000 0.218 70 A C 2.439 179.971 177.584 -0.086 0.000 1.193 70 A CA 3.017 54.994 52.037 -0.100 0.000 0.629 70 A CB -1.027 17.871 19.000 -0.169 0.000 0.826 70 A HN 0.285 nan 8.150 nan 0.000 0.447 71 A N -0.139 122.627 122.820 -0.090 0.000 1.881 71 A HA -0.062 4.258 4.320 0.000 0.000 0.219 71 A C 2.601 180.165 177.584 -0.034 0.000 1.215 71 A CA 3.288 55.287 52.037 -0.064 0.000 0.648 71 A CB -1.453 17.504 19.000 -0.072 0.000 0.832 71 A HN 1.457 nan 8.150 nan 0.000 0.455 72 A N -0.553 122.245 122.820 -0.036 0.000 1.927 72 A HA -0.018 4.302 4.320 0.000 0.000 0.220 72 A C 2.536 180.114 177.584 -0.009 0.000 1.185 72 A CA 2.914 54.940 52.037 -0.019 0.000 0.639 72 A CB -1.190 17.794 19.000 -0.028 0.000 0.820 72 A HN 1.365 nan 8.150 nan 0.000 0.451 73 A N -0.952 121.855 122.820 -0.022 0.000 1.877 73 A HA -0.020 4.300 4.320 0.000 0.000 0.216 73 A C 2.258 179.837 177.584 -0.009 0.000 1.186 73 A CA 1.836 53.862 52.037 -0.018 0.000 0.620 73 A CB -1.021 17.961 19.000 -0.032 0.000 0.822 73 A HN 0.465 nan 8.150 nan 0.000 0.443 74 V N -0.058 119.848 119.914 -0.015 0.000 2.407 74 V HA -0.173 3.947 4.120 0.000 0.000 0.248 74 V C 2.766 178.879 176.094 0.032 0.000 1.055 74 V CA 1.894 64.193 62.300 -0.001 0.000 1.049 74 V CB -1.279 30.536 31.823 -0.014 0.000 0.662 74 V HN 0.646 nan 8.190 nan 0.000 0.455 75 G N -0.535 108.291 108.800 0.044 0.000 2.459 75 G HA2 -0.345 3.615 3.960 0.000 0.000 0.217 75 G HA3 -0.345 3.615 3.960 0.000 0.000 0.217 75 G C 1.641 176.589 174.900 0.080 0.000 1.183 75 G CA 1.234 46.385 45.100 0.086 0.000 0.776 75 G HN 0.483 nan 8.290 nan 0.000 0.552 76 K N 0.471 120.900 120.400 0.048 0.000 2.026 76 K HA 0.025 4.345 4.320 0.000 0.000 0.208 76 K C 2.853 179.478 176.600 0.042 0.000 1.048 76 K CA 1.260 57.572 56.287 0.041 0.000 0.929 76 K CB -0.381 32.132 32.500 0.021 0.000 0.713 76 K HN 0.215 nan 8.250 nan 0.000 0.439 77 A N 0.987 123.826 122.820 0.031 0.000 1.848 77 A HA -0.235 4.085 4.320 0.000 0.000 0.217 77 A C 2.278 179.885 177.584 0.039 0.000 1.220 77 A CA 2.849 54.902 52.037 0.027 0.000 0.645 77 A CB -1.490 17.519 19.000 0.015 0.000 0.842 77 A HN 0.312 nan 8.150 nan 0.000 0.451 78 V N -1.752 118.189 119.914 0.046 0.000 2.324 78 V HA -0.210 3.910 4.120 0.000 0.000 0.250 78 V C 2.628 178.761 176.094 0.065 0.000 1.060 78 V CA 2.336 64.667 62.300 0.051 0.000 1.042 78 V CB -2.049 29.807 31.823 0.055 0.000 0.650 78 V HN 0.798 nan 8.190 nan 0.000 0.450 79 A N 2.060 124.933 122.820 0.089 0.000 1.870 79 A HA -0.345 3.975 4.320 0.000 0.000 0.219 79 A C 2.237 179.862 177.584 0.068 0.000 1.224 79 A CA 3.048 55.145 52.037 0.100 0.000 0.650 79 A CB -0.906 18.157 19.000 0.105 0.000 0.836 79 A HN 0.863 nan 8.150 nan 0.000 0.454 80 E N -0.488 119.742 120.200 0.051 0.000 2.015 80 E HA -0.207 4.143 4.350 0.000 0.000 0.191 80 E C 2.127 178.747 176.600 0.032 0.000 0.991 80 E CA 1.100 57.522 56.400 0.037 0.000 0.802 80 E CB -0.431 29.286 29.700 0.027 0.000 0.759 80 E HN 0.593 nan 8.360 nan 0.000 0.447 81 R N 1.060 121.578 120.500 0.030 0.000 2.154 81 R HA -0.163 4.177 4.340 0.000 0.000 0.248 81 R C 2.381 178.697 176.300 0.027 0.000 1.155 81 R CA 1.589 57.704 56.100 0.024 0.000 0.979 81 R CB -0.493 29.820 30.300 0.022 0.000 0.869 81 R HN 0.303 nan 8.270 nan 0.000 0.452 82 A N 0.812 123.654 122.820 0.036 0.000 1.855 82 A HA -0.054 4.266 4.320 0.000 0.000 0.213 82 A C 2.008 179.614 177.584 0.037 0.000 1.195 82 A CA 0.604 52.663 52.037 0.038 0.000 0.610 82 A CB -0.470 18.561 19.000 0.051 0.000 0.837 82 A HN 0.144 nan 8.150 nan 0.000 0.444 83 L N 0.176 121.424 121.223 0.043 0.000 2.129 83 L HA -0.224 4.116 4.340 0.000 0.000 0.212 83 L C 2.278 179.165 176.870 0.028 0.000 1.087 83 L CA 2.497 57.360 54.840 0.038 0.000 0.757 83 L CB -1.165 40.916 42.059 0.038 0.000 0.896 83 L HN 0.583 nan 8.230 nan 0.000 0.434 84 E N 0.246 120.461 120.200 0.025 0.000 2.023 84 E HA -0.221 4.129 4.350 0.000 0.000 0.196 84 E C 1.761 178.372 176.600 0.018 0.000 1.003 84 E CA 1.532 57.944 56.400 0.019 0.000 0.809 84 E CB 0.019 29.729 29.700 0.017 0.000 0.755 84 E HN 0.307 nan 8.360 nan 0.000 0.449 85 K N -0.762 119.649 120.400 0.018 0.000 2.611 85 K HA 0.059 4.379 4.320 0.000 0.000 0.193 85 K C 0.775 177.385 176.600 0.017 0.000 1.026 85 K CA 0.618 56.915 56.287 0.016 0.000 1.063 85 K CB 0.202 32.710 32.500 0.015 0.000 0.839 85 K HN 0.391 nan 8.250 nan 0.000 0.505 86 G N 1.836 110.648 108.800 0.020 0.000 2.148 86 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 86 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 86 G C 0.144 175.059 174.900 0.024 0.000 0.981 86 G CA -0.295 44.817 45.100 0.020 0.000 0.670 86 G HN 0.261 nan 8.290 nan 0.000 0.528 87 I N 0.473 121.060 120.570 0.028 0.000 2.396 87 I HA 0.524 4.694 4.170 0.000 0.000 0.289 87 I C 0.477 176.622 176.117 0.047 0.000 1.056 87 I CA 0.204 61.524 61.300 0.034 0.000 1.365 87 I CB 1.108 39.127 38.000 0.032 0.000 1.407 87 I HN 0.205 nan 8.210 nan 0.000 0.509 88 K N 4.942 125.372 120.400 0.051 0.000 2.536 88 K HA 0.303 4.623 4.320 0.000 0.000 0.269 88 K C -1.563 175.080 176.600 0.073 0.000 0.965 88 K CA -0.564 55.763 56.287 0.066 0.000 0.860 88 K CB 1.717 34.248 32.500 0.052 0.000 1.423 88 K HN 0.569 nan 8.250 nan 0.000 0.438 89 D N 1.020 121.481 120.400 0.101 0.000 5.036 89 D HA -0.123 4.517 4.640 0.000 0.000 0.231 89 D C -1.124 175.236 176.300 0.099 0.000 1.396 89 D CA 1.333 55.396 54.000 0.104 0.000 1.180 89 D CB -0.391 40.450 40.800 0.068 0.000 0.614 89 D HN 0.379 nan 8.370 nan 0.000 0.300 90 V N -0.726 119.269 119.914 0.134 0.000 3.216 90 V HA 0.837 4.957 4.120 0.000 0.000 0.302 90 V C -0.097 176.024 176.094 0.045 0.000 1.286 90 V CA -0.776 61.559 62.300 0.058 0.000 1.048 90 V CB 2.497 34.325 31.823 0.008 0.000 1.081 90 V HN 0.343 nan 8.190 nan 0.000 0.442 91 S N 1.050 116.734 115.700 -0.028 0.000 2.549 91 S HA 0.743 5.213 4.470 0.000 0.000 0.297 91 S C -0.994 173.529 174.600 -0.129 0.000 1.115 91 S CA -0.291 57.898 58.200 -0.018 0.000 1.059 91 S CB 1.405 64.612 63.200 0.012 0.000 1.046 91 S HN 0.795 nan 8.310 nan 0.000 0.506 92 F N 2.912 122.715 119.950 -0.244 0.000 2.391 92 F HA 0.323 4.850 4.527 -0.000 0.000 0.359 92 F C -0.037 175.713 175.800 -0.083 0.000 1.122 92 F CA -0.779 57.054 58.000 -0.278 0.000 1.120 92 F CB 0.584 39.439 39.000 -0.243 0.000 1.142 92 F HN 0.456 nan 8.300 nan 0.000 0.483 93 D N 5.142 125.288 120.400 -0.423 0.000 2.443 93 D HA 0.195 4.835 4.640 0.000 0.000 0.221 93 D C 0.605 176.737 176.300 -0.280 0.000 1.097 93 D CA -0.591 53.275 54.000 -0.223 0.000 0.865 93 D CB 0.781 41.479 40.800 -0.169 0.000 1.034 93 D HN 0.561 nan 8.370 nan 0.000 0.511 94 R N 1.481 122.019 120.500 0.064 0.000 2.339 94 R HA 0.132 4.472 4.340 0.000 0.000 0.199 94 R C 0.683 177.124 176.300 0.234 0.000 1.018 94 R CA 0.116 56.384 56.100 0.280 0.000 1.036 94 R CB -0.660 29.956 30.300 0.526 0.000 0.899 94 R HN 0.249 nan 8.270 nan 0.000 0.473 95 S N -0.437 115.308 115.700 0.075 0.000 3.581 95 S HA -0.183 4.287 4.470 0.000 0.000 0.354 95 S C 1.279 175.755 174.600 -0.207 0.000 1.059 95 S CA 0.839 59.038 58.200 -0.003 0.000 1.060 95 S CB -1.856 61.411 63.200 0.112 0.000 0.908 95 S HN 0.972 nan 8.310 nan 0.000 0.475 96 G N -1.033 107.692 108.800 -0.125 0.000 2.253 96 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 96 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 96 G C 0.033 174.805 174.900 -0.215 0.000 0.998 96 G CA 0.138 45.113 45.100 -0.208 0.000 0.621 96 G HN 0.633 nan 8.290 nan 0.000 0.524 97 F N 1.528 121.522 119.950 0.073 0.000 2.406 97 F HA 0.533 5.060 4.527 0.000 0.000 0.327 97 F C 1.093 176.969 175.800 0.127 0.000 1.153 97 F CA -0.212 57.837 58.000 0.081 0.000 1.218 97 F CB 0.604 39.646 39.000 0.071 0.000 1.215 97 F HN 0.071 nan 8.300 nan 0.000 0.570 98 Q N 1.240 121.231 119.800 0.317 0.000 2.286 98 Q HA 0.060 4.400 4.340 0.000 0.000 0.257 98 Q C -1.053 175.136 176.000 0.314 0.000 0.941 98 Q CA -0.670 55.288 55.803 0.257 0.000 0.912 98 Q CB 0.599 29.435 28.738 0.164 0.000 1.192 98 Q HN 0.688 nan 8.270 nan 0.000 0.410 99 Y N 5.841 126.262 120.300 0.201 0.000 2.601 99 Y HA -0.105 4.445 4.550 0.000 0.000 0.350 99 Y C 0.433 176.440 175.900 0.178 0.000 1.230 99 Y CA 1.220 59.423 58.100 0.172 0.000 1.733 99 Y CB -0.338 38.190 38.460 0.112 0.000 1.497 99 Y HN 0.701 nan 8.280 nan 0.000 0.472 100 H N 1.013 119.988 119.070 -0.158 0.000 1.791 100 H HA 0.108 4.664 4.556 0.000 0.000 0.134 100 H C 1.190 176.433 175.328 -0.142 0.000 1.063 100 H CA 0.841 56.817 56.048 -0.121 0.000 0.847 100 H CB -0.125 29.639 29.762 0.002 0.000 0.609 100 H HN 0.642 nan 8.280 nan 0.000 0.298 101 G N 1.644 110.312 108.800 -0.219 0.000 3.056 101 G HA2 0.040 4.000 3.960 0.000 0.000 0.175 101 G HA3 0.040 4.000 3.960 0.000 0.000 0.175 101 G C 1.236 175.988 174.900 -0.247 0.000 1.894 101 G CA 0.309 45.233 45.100 -0.292 0.000 0.910 101 G HN 0.342 nan 8.290 nan 0.000 0.462 102 R N -0.027 120.384 120.500 -0.149 0.000 2.193 102 R HA 0.058 4.398 4.340 0.000 0.000 0.213 102 R C 2.429 178.657 176.300 -0.120 0.000 1.055 102 R CA 0.757 56.776 56.100 -0.135 0.000 0.995 102 R CB -0.539 29.686 30.300 -0.124 0.000 0.893 102 R HN 0.274 nan 8.270 nan 0.000 0.459 103 V N 1.595 121.441 119.914 -0.113 0.000 2.332 103 V HA -0.298 3.822 4.120 0.000 0.000 0.248 103 V C 2.542 178.531 176.094 -0.176 0.000 1.055 103 V CA 2.051 64.329 62.300 -0.037 0.000 1.038 103 V CB -0.733 31.116 31.823 0.044 0.000 0.651 103 V HN 0.308 nan 8.190 nan 0.000 0.450 104 Q N 0.387 119.942 119.800 -0.407 0.000 2.046 104 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 104 Q C 1.458 177.287 176.000 -0.284 0.000 0.975 104 Q CA 1.162 56.603 55.803 -0.603 0.000 0.836 104 Q CB -0.254 28.118 28.738 -0.610 0.000 0.896 104 Q HN 0.709 nan 8.270 nan 0.000 0.428 105 A N -0.004 122.698 122.820 -0.196 0.000 2.482 105 A HA 0.103 4.423 4.320 0.000 0.000 0.249 105 A C 1.060 178.620 177.584 -0.039 0.000 1.114 105 A CA 0.432 52.407 52.037 -0.104 0.000 0.797 105 A CB -0.160 18.782 19.000 -0.097 0.000 1.067 105 A HN 0.842 nan 8.150 nan 0.000 0.514 106 L N -1.864 119.366 121.223 0.011 0.000 3.412 106 L HA -0.345 3.995 4.340 0.000 0.000 0.253 106 L C 1.913 178.897 176.870 0.190 0.000 4.367 106 L CA 3.952 58.846 54.840 0.090 0.000 0.793 106 L CB -2.025 40.096 42.059 0.103 0.000 3.488 106 L HN 1.678 nan 8.230 nan 0.000 0.786 107 A N -0.723 122.220 122.820 0.204 0.000 1.851 107 A HA -0.207 4.113 4.320 0.000 0.000 0.216 107 A C 1.820 179.507 177.584 0.172 0.000 1.195 107 A CA 2.323 54.542 52.037 0.304 0.000 0.622 107 A CB -1.048 17.902 19.000 -0.084 0.000 0.831 107 A HN 0.789 nan 8.150 nan 0.000 0.444 108 D N -0.059 120.350 120.400 0.015 0.000 2.123 108 D HA -0.086 4.554 4.640 0.000 0.000 0.196 108 D C 2.225 178.518 176.300 -0.011 0.000 0.992 108 D CA 1.611 55.589 54.000 -0.037 0.000 0.833 108 D CB -0.507 40.259 40.800 -0.056 0.000 0.954 108 D HN 0.434 nan 8.370 nan 0.000 0.455 109 A N 1.055 123.891 122.820 0.026 0.000 1.873 109 A HA -0.169 4.151 4.320 0.000 0.000 0.218 109 A C 2.332 179.954 177.584 0.063 0.000 1.193 109 A CA 2.729 54.787 52.037 0.036 0.000 0.629 109 A CB -1.026 18.000 19.000 0.044 0.000 0.826 109 A HN 0.257 nan 8.150 nan 0.000 0.447 110 A N -0.949 121.956 122.820 0.141 0.000 2.024 110 A HA -0.169 4.151 4.320 0.000 0.000 0.220 110 A C 2.234 179.872 177.584 0.091 0.000 1.164 110 A CA 1.728 53.885 52.037 0.199 0.000 0.643 110 A CB -0.501 18.764 19.000 0.442 0.000 0.806 110 A HN 0.475 nan 8.150 nan 0.000 0.451 111 R N 0.661 121.134 120.500 -0.045 0.000 2.078 111 R HA -0.074 4.266 4.340 0.000 0.000 0.224 111 R C 0.211 176.477 176.300 -0.057 0.000 1.149 111 R CA 1.460 57.476 56.100 -0.139 0.000 0.916 111 R CB -0.931 29.242 30.300 -0.212 0.000 0.821 111 R HN 0.396 nan 8.270 nan 0.000 0.434 112 E N 0.067 120.241 120.200 -0.043 0.000 2.710 112 E HA -0.015 4.335 4.350 0.000 0.000 0.299 112 E C -0.163 176.436 176.600 -0.002 0.000 1.132 112 E CA 0.649 57.035 56.400 -0.023 0.000 1.220 112 E CB -0.222 29.465 29.700 -0.021 0.000 1.058 112 E HN 0.462 nan 8.360 nan 0.000 0.472 113 A N -0.023 122.799 122.820 0.005 0.000 2.263 113 A HA 0.404 4.724 4.320 0.000 0.000 0.150 113 A C 1.504 179.104 177.584 0.028 0.000 1.963 113 A CA 0.275 52.326 52.037 0.024 0.000 1.452 113 A CB -0.172 18.855 19.000 0.046 0.000 1.568 113 A HN 0.607 nan 8.150 nan 0.000 0.323 114 G N -1.152 107.660 108.800 0.021 0.000 2.296 114 G HA2 0.039 3.999 3.960 0.000 0.000 0.188 114 G HA3 0.039 3.999 3.960 0.000 0.000 0.188 114 G C -0.120 174.806 174.900 0.043 0.000 1.000 114 G CA 0.076 45.190 45.100 0.024 0.000 0.672 114 G HN 0.967 nan 8.290 nan 0.000 0.483 115 L N 1.302 122.571 121.223 0.078 0.000 2.453 115 L HA 0.614 4.954 4.340 0.000 0.000 0.272 115 L C 0.433 177.380 176.870 0.129 0.000 1.182 115 L CA 0.097 55.035 54.840 0.162 0.000 0.858 115 L CB 1.166 43.411 42.059 0.311 0.000 1.120 115 L HN 0.246 nan 8.230 nan 0.000 0.474 116 Q N 4.791 124.706 119.800 0.191 0.000 2.430 116 Q HA 0.594 4.934 4.340 0.000 0.000 0.245 116 Q C -1.189 174.976 176.000 0.276 0.000 1.021 116 Q CA 0.081 55.961 55.803 0.128 0.000 0.867 116 Q CB 0.649 29.444 28.738 0.095 0.000 1.210 116 Q HN 0.437 nan 8.270 nan 0.000 0.487 117 F N 0.000 119.977 119.950 0.046 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.030 58.000 0.049 0.000 1.383 117 F CB 0.000 39.060 39.000 0.100 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574