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 1q0k_1_D DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.283 175.328 -0.075 0.000 0.993 1 H CA 0.000 55.837 56.048 -0.352 0.000 1.023 1 H CB 0.000 29.620 29.762 -0.237 0.000 1.292 2 C N -0.309 118.741 119.300 -0.417 0.000 2.799 2 C HA 0.320 4.780 4.460 0.000 0.000 0.267 2 C C 0.965 175.910 174.990 -0.075 0.000 1.257 2 C CA 0.504 59.383 59.018 -0.233 0.000 1.702 2 C CB -0.043 27.505 27.740 -0.320 0.000 1.934 2 C HN 0.558 nan 8.230 nan 0.000 0.594 3 D N -0.697 119.683 120.400 -0.033 0.000 3.090 3 D HA -0.164 4.476 4.640 0.000 0.000 0.215 3 D C 0.580 176.887 176.300 0.011 0.000 1.140 3 D CA 0.906 54.926 54.000 0.033 0.000 0.937 3 D CB -1.432 39.400 40.800 0.054 0.000 1.108 3 D HN 0.515 nan 8.370 nan 0.000 0.420 4 L N 0.586 121.794 121.223 -0.024 0.000 2.027 4 L HA 0.182 4.522 4.340 0.000 0.000 0.206 4 L C -1.025 175.849 176.870 0.007 0.000 1.074 4 L CA 1.500 56.330 54.840 -0.017 0.000 0.745 4 L CB -1.215 40.821 42.059 -0.038 0.000 0.898 4 L HN 0.181 nan 8.230 nan 0.000 0.433 5 P HA 0.160 nan 4.420 nan 0.000 0.281 5 P C 0.329 177.622 177.300 -0.011 0.000 1.264 5 P CA -0.035 63.081 63.100 0.026 0.000 0.824 5 P CB 1.353 33.121 31.700 0.114 0.000 1.092 6 C N -2.928 116.326 119.300 -0.077 0.000 2.865 6 C HA 0.543 5.003 4.460 0.000 0.000 0.280 6 C C 1.556 176.525 174.990 -0.034 0.000 1.255 6 C CA 0.420 59.386 59.018 -0.087 0.000 1.705 6 C CB -1.077 26.555 27.740 -0.180 0.000 2.080 6 C HN 0.815 nan 8.230 nan 0.000 0.591 7 G N 0.872 109.682 108.800 0.017 0.000 2.148 7 G HA2 -0.174 3.786 3.960 0.000 0.000 0.254 7 G HA3 -0.174 3.786 3.960 0.000 0.000 0.254 7 G C -0.170 174.809 174.900 0.133 0.000 0.981 7 G CA 0.352 45.552 45.100 0.167 0.000 0.670 7 G HN 0.998 nan 8.290 nan 0.000 0.528 8 V N 0.722 120.565 119.914 -0.118 0.000 2.350 8 V HA 0.733 4.853 4.120 0.000 0.000 0.285 8 V C -0.413 175.545 176.094 -0.227 0.000 1.014 8 V CA -0.823 61.450 62.300 -0.046 0.000 0.831 8 V CB 0.759 32.594 31.823 0.020 0.000 1.000 8 V HN 0.285 nan 8.190 nan 0.000 0.433 9 Y N 1.891 122.228 120.300 0.062 0.000 2.581 9 Y HA 0.768 5.318 4.550 0.000 0.000 0.345 9 Y C -0.299 175.392 175.900 -0.349 0.000 1.036 9 Y CA -1.120 56.899 58.100 -0.135 0.000 1.042 9 Y CB 2.337 40.687 38.460 -0.184 0.000 1.289 9 Y HN 0.519 nan 8.280 nan 0.000 0.471 10 D N 1.220 121.341 120.400 -0.465 0.000 2.614 10 D HA 0.210 4.850 4.640 0.000 0.000 0.203 10 D C -2.579 173.323 176.300 -0.663 0.000 1.312 10 D CA -1.475 52.141 54.000 -0.641 0.000 0.889 10 D CB 2.557 43.191 40.800 -0.277 0.000 1.615 10 D HN 0.137 nan 8.370 nan 0.000 0.567 11 P HA -0.050 nan 4.420 nan 0.000 0.226 11 P C 1.078 178.206 177.300 -0.286 0.000 1.146 11 P CA 0.917 63.701 63.100 -0.527 0.000 0.773 11 P CB 0.320 31.713 31.700 -0.513 0.000 0.772 12 A N -0.228 122.447 122.820 -0.242 0.000 1.978 12 A HA -0.273 4.048 4.320 0.000 0.000 0.220 12 A C 2.201 179.670 177.584 -0.192 0.000 1.170 12 A CA 1.471 53.423 52.037 -0.143 0.000 0.636 12 A CB -1.066 17.883 19.000 -0.084 0.000 0.810 12 A HN 0.224 nan 8.150 nan 0.000 0.448 13 Q N -0.730 118.874 119.800 -0.328 0.000 2.135 13 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 13 Q C 2.413 178.188 176.000 -0.375 0.000 0.981 13 Q CA 1.501 56.999 55.803 -0.509 0.000 0.856 13 Q CB -0.366 27.820 28.738 -0.921 0.000 0.902 13 Q HN 0.716 nan 8.270 nan 0.000 0.425 14 A N 1.123 123.819 122.820 -0.206 0.000 1.897 14 A HA -0.167 4.153 4.320 0.000 0.000 0.215 14 A C 2.026 179.624 177.584 0.023 0.000 1.181 14 A CA 1.245 53.300 52.037 0.031 0.000 0.620 14 A CB -0.445 18.574 19.000 0.031 0.000 0.821 14 A HN 0.238 nan 8.150 nan 0.000 0.443 15 R N 0.054 120.539 120.500 -0.026 0.000 2.070 15 R HA -0.113 4.227 4.340 0.000 0.000 0.233 15 R C 1.915 178.218 176.300 0.005 0.000 1.137 15 R CA 1.971 58.069 56.100 -0.004 0.000 0.945 15 R CB -0.498 29.795 30.300 -0.013 0.000 0.845 15 R HN 0.514 nan 8.270 nan 0.000 0.430 16 I N 1.089 121.651 120.570 -0.013 0.000 2.194 16 I HA -0.276 3.894 4.170 0.000 0.000 0.246 16 I C 2.262 178.394 176.117 0.024 0.000 1.093 16 I CA 1.282 62.581 61.300 -0.002 0.000 1.355 16 I CB -0.379 37.608 38.000 -0.021 0.000 1.046 16 I HN 0.264 nan 8.210 nan 0.000 0.413 17 E N 0.962 121.191 120.200 0.049 0.000 2.072 17 E HA -0.145 4.205 4.350 0.000 0.000 0.191 17 E C 2.363 178.996 176.600 0.055 0.000 0.985 17 E CA 1.427 57.871 56.400 0.073 0.000 0.801 17 E CB -0.312 29.470 29.700 0.137 0.000 0.750 17 E HN 0.501 nan 8.360 nan 0.000 0.452 18 A N 1.284 124.136 122.820 0.053 0.000 1.969 18 A HA -0.186 4.134 4.320 0.000 0.000 0.218 18 A C 2.010 179.614 177.584 0.034 0.000 1.169 18 A CA 1.339 53.403 52.037 0.045 0.000 0.635 18 A CB -0.398 18.631 19.000 0.048 0.000 0.810 18 A HN 0.201 nan 8.150 nan 0.000 0.445 19 E N -0.205 120.013 120.200 0.029 0.000 2.110 19 E HA -0.112 4.238 4.350 0.000 0.000 0.193 19 E C 2.189 178.804 176.600 0.026 0.000 0.988 19 E CA 1.214 57.629 56.400 0.024 0.000 0.804 19 E CB -0.102 29.609 29.700 0.018 0.000 0.745 19 E HN 0.581 nan 8.360 nan 0.000 0.458 20 S N 0.229 115.947 115.700 0.029 0.000 2.383 20 S HA -0.109 4.361 4.470 0.000 0.000 0.227 20 S C 2.143 176.759 174.600 0.028 0.000 1.026 20 S CA 0.614 58.832 58.200 0.029 0.000 0.981 20 S CB -0.019 63.199 63.200 0.030 0.000 0.818 20 S HN 0.066 nan 8.310 nan 0.000 0.472 21 V N 1.944 121.873 119.914 0.026 0.000 2.295 21 V HA -0.196 3.924 4.120 0.000 0.000 0.246 21 V C 2.413 178.521 176.094 0.023 0.000 1.049 21 V CA 1.795 64.108 62.300 0.021 0.000 1.024 21 V CB -0.468 31.369 31.823 0.023 0.000 0.648 21 V HN 0.433 nan 8.190 nan 0.000 0.447 22 K N 0.014 120.429 120.400 0.026 0.000 2.062 22 K HA -0.104 4.216 4.320 0.000 0.000 0.205 22 K C 2.232 178.851 176.600 0.031 0.000 1.051 22 K CA 1.316 57.618 56.287 0.026 0.000 0.941 22 K CB -0.288 32.225 32.500 0.022 0.000 0.719 22 K HN 0.408 nan 8.250 nan 0.000 0.440 23 A N 1.426 124.267 122.820 0.034 0.000 1.940 23 A HA -0.150 4.170 4.320 0.000 0.000 0.219 23 A C 2.047 179.668 177.584 0.061 0.000 1.176 23 A CA 1.438 53.501 52.037 0.043 0.000 0.631 23 A CB -0.549 18.475 19.000 0.040 0.000 0.814 23 A HN 0.342 nan 8.150 nan 0.000 0.446 24 I N -0.696 119.906 120.570 0.054 0.000 2.252 24 I HA -0.294 3.876 4.170 0.000 0.000 0.245 24 I C 2.780 178.937 176.117 0.067 0.000 1.102 24 I CA 1.375 62.713 61.300 0.063 0.000 1.385 24 I CB -0.434 37.576 38.000 0.016 0.000 1.064 24 I HN 0.446 nan 8.210 nan 0.000 0.414 25 Q N 0.603 120.430 119.800 0.044 0.000 2.050 25 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 25 Q C 2.111 178.149 176.000 0.064 0.000 0.980 25 Q CA 1.621 57.449 55.803 0.042 0.000 0.840 25 Q CB -0.178 28.576 28.738 0.028 0.000 0.898 25 Q HN 0.522 nan 8.270 nan 0.000 0.424 26 E N 0.888 121.124 120.200 0.060 0.000 2.085 26 E HA -0.196 4.154 4.350 0.000 0.000 0.194 26 E C 1.907 178.557 176.600 0.083 0.000 0.994 26 E CA 1.062 57.497 56.400 0.057 0.000 0.801 26 E CB 0.031 29.757 29.700 0.043 0.000 0.743 26 E HN 0.237 nan 8.360 nan 0.000 0.453 27 K N 0.083 120.557 120.400 0.124 0.000 2.148 27 K HA -0.067 4.253 4.320 0.000 0.000 0.204 27 K C 2.102 178.877 176.600 0.290 0.000 1.050 27 K CA 1.045 57.439 56.287 0.178 0.000 0.942 27 K CB -0.044 32.630 32.500 0.290 0.000 0.724 27 K HN 0.151 nan 8.250 nan 0.000 0.446 28 M N 0.156 119.928 119.600 0.287 0.000 2.229 28 M HA -0.113 4.367 4.480 0.000 0.000 0.264 28 M C 2.342 178.745 176.300 0.173 0.000 1.063 28 M CA 1.312 56.779 55.300 0.280 0.000 1.114 28 M CB -0.240 32.425 32.600 0.108 0.000 1.387 28 M HN 0.190 nan 8.290 nan 0.000 0.420 29 A N 0.143 123.028 122.820 0.109 0.000 1.968 29 A HA 0.067 4.387 4.320 0.000 0.000 0.217 29 A C 2.282 179.899 177.584 0.055 0.000 1.169 29 A CA 1.693 53.771 52.037 0.067 0.000 0.638 29 A CB -0.596 18.431 19.000 0.046 0.000 0.812 29 A HN 0.480 nan 8.150 nan 0.000 0.446 30 A N -0.876 121.973 122.820 0.049 0.000 2.030 30 A HA 0.101 4.421 4.320 0.000 0.000 0.215 30 A C 0.975 178.551 177.584 -0.014 0.000 1.164 30 A CA 0.839 52.882 52.037 0.010 0.000 0.697 30 A CB -0.141 18.852 19.000 -0.012 0.000 0.827 30 A HN 0.435 nan 8.150 nan 0.000 0.457 31 N N 0.771 119.468 118.700 -0.005 0.000 2.518 31 N HA 0.213 4.953 4.740 0.000 0.000 0.254 31 N C -1.207 174.371 175.510 0.112 0.000 0.979 31 N CA -0.453 52.563 53.050 -0.056 0.000 0.930 31 N CB 1.113 39.355 38.487 -0.407 0.000 1.152 31 N HN 0.064 nan 8.380 nan 0.000 0.505 32 D N 1.100 121.548 120.400 0.080 0.000 2.325 32 D HA -0.025 4.615 4.640 0.000 0.000 0.225 32 D C -0.343 176.027 176.300 0.117 0.000 1.096 32 D CA 0.005 54.069 54.000 0.106 0.000 0.844 32 D CB 0.056 40.892 40.800 0.061 0.000 0.925 32 D HN 0.639 nan 8.370 nan 0.000 0.513 33 D N 0.784 121.268 120.400 0.140 0.000 2.458 33 D HA -0.073 4.567 4.640 0.000 0.000 0.243 33 D C 1.411 177.819 176.300 0.180 0.000 1.146 33 D CA -0.372 53.719 54.000 0.152 0.000 0.877 33 D CB 0.944 41.837 40.800 0.154 0.000 1.176 33 D HN -0.173 nan 8.370 nan 0.000 0.461 34 L N 4.747 126.041 121.223 0.118 0.000 1.971 34 L HA -0.208 4.132 4.340 0.000 0.000 0.215 34 L C 1.635 178.495 176.870 -0.016 0.000 1.072 34 L CA 2.069 56.920 54.840 0.018 0.000 0.758 34 L CB -0.986 41.030 42.059 -0.071 0.000 0.889 34 L HN 0.685 nan 8.230 nan 0.000 0.433 35 H N -2.002 117.110 119.070 0.070 0.000 2.422 35 H HA -0.191 4.366 4.556 0.002 0.000 0.298 35 H C 1.747 177.123 175.328 0.079 0.000 1.098 35 H CA 2.209 58.294 56.048 0.061 0.000 1.315 35 H CB -0.391 29.409 29.762 0.063 0.000 1.382 35 H HN 0.481 nan 8.280 nan 0.000 0.523 36 F N 1.345 121.360 119.950 0.107 0.000 2.163 36 F HA -0.159 4.368 4.527 -0.001 0.000 0.297 36 F C 2.114 177.932 175.800 0.030 0.000 1.094 36 F CA 1.039 59.075 58.000 0.060 0.000 1.290 36 F CB -0.065 38.962 39.000 0.046 0.000 1.017 36 F HN 0.020 nan 8.300 nan 0.000 0.483 37 Q N 0.707 120.466 119.800 -0.069 0.000 2.096 37 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 37 Q C 2.507 178.390 176.000 -0.194 0.000 0.982 37 Q CA 2.056 57.761 55.803 -0.162 0.000 0.850 37 Q CB -0.573 28.150 28.738 -0.026 0.000 0.901 37 Q HN 0.532 nan 8.270 nan 0.000 0.422 38 I N 0.295 120.785 120.570 -0.134 0.000 2.142 38 I HA -0.292 3.878 4.170 0.000 0.000 0.240 38 I C 2.538 178.576 176.117 -0.132 0.000 1.078 38 I CA 1.201 62.431 61.300 -0.117 0.000 1.343 38 I CB -0.284 37.657 38.000 -0.099 0.000 1.046 38 I HN 0.154 nan 8.210 nan 0.000 0.405 39 R N 0.769 121.185 120.500 -0.140 0.000 2.081 39 R HA -0.132 4.208 4.340 0.000 0.000 0.235 39 R C 2.436 178.603 176.300 -0.222 0.000 1.131 39 R CA 1.494 57.512 56.100 -0.137 0.000 0.960 39 R CB -0.489 29.764 30.300 -0.079 0.000 0.856 39 R HN 0.383 nan 8.270 nan 0.000 0.436 40 A N 0.442 123.006 122.820 -0.426 0.000 1.930 40 A HA -0.130 4.190 4.320 0.000 0.000 0.217 40 A C 2.163 179.612 177.584 -0.225 0.000 1.175 40 A CA 1.783 53.561 52.037 -0.432 0.000 0.627 40 A CB -0.682 17.856 19.000 -0.770 0.000 0.815 40 A HN 0.252 nan 8.150 nan 0.000 0.443 41 T N -0.309 114.131 114.554 -0.190 0.000 2.708 41 T HA -0.117 4.233 4.350 0.000 0.000 0.266 41 T C 1.903 176.553 174.700 -0.084 0.000 1.037 41 T CA 1.574 63.606 62.100 -0.113 0.000 1.146 41 T CB -0.456 68.357 68.868 -0.093 0.000 0.865 41 T HN 0.146 nan 8.240 nan 0.000 0.435 42 V N 1.497 121.360 119.914 -0.085 0.000 2.255 42 V HA -0.160 3.960 4.120 0.000 0.000 0.247 42 V C 2.405 178.468 176.094 -0.052 0.000 1.051 42 V CA 1.613 63.877 62.300 -0.060 0.000 1.018 42 V CB -0.582 31.208 31.823 -0.054 0.000 0.641 42 V HN 0.488 nan 8.190 nan 0.000 0.445 43 I N -0.255 120.278 120.570 -0.061 0.000 2.315 43 I HA -0.244 3.926 4.170 0.000 0.000 0.248 43 I C 2.553 178.649 176.117 -0.034 0.000 1.117 43 I CA 1.746 63.020 61.300 -0.043 0.000 1.404 43 I CB -0.421 37.553 38.000 -0.044 0.000 1.071 43 I HN 0.306 nan 8.210 nan 0.000 0.419 44 K N 1.272 121.644 120.400 -0.046 0.000 2.097 44 K HA -0.264 4.056 4.320 0.000 0.000 0.206 44 K C 2.024 178.612 176.600 -0.021 0.000 1.049 44 K CA 1.686 57.956 56.287 -0.029 0.000 0.933 44 K CB 0.015 32.493 32.500 -0.036 0.000 0.717 44 K HN 0.082 nan 8.250 nan 0.000 0.442 45 E N 0.868 121.051 120.200 -0.028 0.000 2.038 45 E HA -0.227 4.123 4.350 0.000 0.000 0.195 45 E C 2.003 178.592 176.600 -0.019 0.000 1.000 45 E CA 1.919 58.305 56.400 -0.023 0.000 0.803 45 E CB 0.002 29.685 29.700 -0.028 0.000 0.750 45 E HN 0.410 nan 8.360 nan 0.000 0.448 46 Q N -0.566 119.221 119.800 -0.021 0.000 2.050 46 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 46 Q C 2.178 178.171 176.000 -0.011 0.000 0.980 46 Q CA 1.369 57.160 55.803 -0.019 0.000 0.840 46 Q CB -0.123 28.604 28.738 -0.019 0.000 0.898 46 Q HN 0.105 nan 8.270 nan 0.000 0.424 47 R N 0.529 121.028 120.500 -0.002 0.000 2.120 47 R HA -0.024 4.316 4.340 0.000 0.000 0.234 47 R C 2.017 178.329 176.300 0.019 0.000 1.123 47 R CA 1.327 57.436 56.100 0.015 0.000 0.975 47 R CB -1.154 29.158 30.300 0.020 0.000 0.866 47 R HN 0.300 nan 8.270 nan 0.000 0.446 48 A N 1.063 123.889 122.820 0.010 0.000 1.929 48 A HA -0.131 4.189 4.320 0.000 0.000 0.216 48 A C 2.147 179.736 177.584 0.008 0.000 1.176 48 A CA 1.414 53.459 52.037 0.014 0.000 0.628 48 A CB -0.249 18.756 19.000 0.008 0.000 0.816 48 A HN 0.248 nan 8.150 nan 0.000 0.444 49 E N 0.336 120.533 120.200 -0.005 0.000 2.106 49 E HA -0.083 4.267 4.350 0.000 0.000 0.192 49 E C 1.768 178.355 176.600 -0.021 0.000 0.984 49 E CA 1.057 57.450 56.400 -0.012 0.000 0.806 49 E CB -0.415 29.271 29.700 -0.024 0.000 0.750 49 E HN 0.585 nan 8.360 nan 0.000 0.458 50 L N -0.298 120.902 121.223 -0.039 0.000 2.141 50 L HA -0.074 4.266 4.340 0.000 0.000 0.209 50 L C 2.415 179.209 176.870 -0.127 0.000 1.094 50 L CA 0.955 55.728 54.840 -0.112 0.000 0.763 50 L CB -0.478 41.547 42.059 -0.057 0.000 0.908 50 L HN 0.203 nan 8.230 nan 0.000 0.437 51 A N 0.262 123.096 122.820 0.024 0.000 1.873 51 A HA -0.211 4.109 4.320 0.000 0.000 0.215 51 A C 2.309 179.929 177.584 0.060 0.000 1.186 51 A CA 1.578 53.673 52.037 0.097 0.000 0.616 51 A CB -0.301 18.748 19.000 0.081 0.000 0.823 51 A HN 0.290 nan 8.150 nan 0.000 0.442 52 K N -1.321 119.097 120.400 0.030 0.000 2.063 52 K HA -0.219 4.101 4.320 0.000 0.000 0.208 52 K C 2.097 178.720 176.600 0.037 0.000 1.048 52 K CA 1.741 58.044 56.287 0.026 0.000 0.928 52 K CB -0.388 32.121 32.500 0.014 0.000 0.713 52 K HN 0.739 nan 8.250 nan 0.000 0.442 53 H N 0.753 119.776 119.070 -0.079 0.000 2.319 53 H HA -0.144 4.412 4.556 0.000 0.000 0.299 53 H C 1.979 177.289 175.328 -0.031 0.000 1.092 53 H CA 1.896 57.892 56.048 -0.087 0.000 1.302 53 H CB -0.059 29.587 29.762 -0.193 0.000 1.373 53 H HN 0.268 nan 8.280 nan 0.000 0.497 54 H N -0.015 119.013 119.070 -0.071 0.000 2.387 54 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 54 H C 2.592 177.867 175.328 -0.088 0.000 1.099 54 H CA 1.530 57.502 56.048 -0.126 0.000 1.315 54 H CB -0.316 29.415 29.762 -0.052 0.000 1.380 54 H HN 0.380 nan 8.280 nan 0.000 0.513 55 L N 0.312 121.586 121.223 0.086 0.000 2.109 55 L HA -0.132 4.208 4.340 0.000 0.000 0.207 55 L C 2.084 179.044 176.870 0.150 0.000 1.086 55 L CA 0.885 55.782 54.840 0.096 0.000 0.760 55 L CB -0.232 41.871 42.059 0.073 0.000 0.910 55 L HN 0.101 nan 8.230 nan 0.000 0.437 56 D N -0.117 120.343 120.400 0.099 0.000 2.144 56 D HA -0.147 4.493 4.640 0.000 0.000 0.199 56 D C 2.319 178.773 176.300 0.257 0.000 0.984 56 D CA 1.058 55.175 54.000 0.196 0.000 0.834 56 D CB -0.086 40.789 40.800 0.126 0.000 0.955 56 D HN 0.100 nan 8.370 nan 0.000 0.465 57 V N 1.091 121.052 119.914 0.079 0.000 2.358 57 V HA -0.198 3.922 4.120 0.000 0.000 0.246 57 V C 2.663 178.872 176.094 0.190 0.000 1.047 57 V CA 1.022 63.388 62.300 0.110 0.000 1.035 57 V CB -0.412 31.424 31.823 0.022 0.000 0.658 57 V HN 0.200 nan 8.190 nan 0.000 0.452 58 L N -1.504 119.811 121.223 0.153 0.000 2.012 58 L HA -0.232 4.108 4.340 0.000 0.000 0.210 58 L C 2.346 179.355 176.870 0.231 0.000 1.073 58 L CA 2.352 57.219 54.840 0.045 0.000 0.748 58 L CB -0.589 41.438 42.059 -0.054 0.000 0.891 58 L HN 0.544 nan 8.230 nan 0.000 0.431 59 W N 1.118 122.593 121.300 0.293 0.000 2.355 59 W HA -0.259 4.401 4.660 -0.000 0.000 0.309 59 W C 2.948 179.722 176.519 0.426 0.000 1.206 59 W CA 2.105 59.750 57.345 0.499 0.000 1.284 59 W CB -0.262 29.414 29.460 0.361 0.000 1.145 59 W HN 0.246 nan 8.180 nan 0.000 0.502 60 S N -1.196 114.639 115.700 0.225 0.000 2.406 60 S HA -0.069 4.401 4.470 0.000 0.000 0.224 60 S C 1.275 175.876 174.600 0.002 0.000 1.030 60 S CA 1.379 59.549 58.200 -0.049 0.000 0.958 60 S CB -0.339 62.926 63.200 0.109 0.000 0.811 60 S HN 0.182 nan 8.310 nan 0.000 0.489 61 D N -0.297 120.151 120.400 0.080 0.000 2.490 61 D HA 0.178 4.818 4.640 0.000 0.000 0.244 61 D C 1.550 177.792 176.300 -0.096 0.000 0.979 61 D CA 0.636 54.679 54.000 0.072 0.000 0.924 61 D CB -0.481 40.467 40.800 0.247 0.000 1.075 61 D HN 0.431 nan 8.370 nan 0.000 0.488 62 Y N 0.885 120.931 120.300 -0.424 0.000 2.153 62 Y HA 0.076 4.626 4.550 0.000 0.000 0.289 62 Y C 0.145 175.797 175.900 -0.413 0.000 1.119 62 Y CA 0.590 58.206 58.100 -0.807 0.000 1.116 62 Y CB -0.319 37.450 38.460 -1.151 0.000 1.004 62 Y HN -0.273 nan 8.280 nan 0.000 0.501 63 F N 3.590 123.412 119.950 -0.214 0.000 2.571 63 F HA 0.136 4.663 4.527 0.000 0.000 0.384 63 F C 0.503 176.120 175.800 -0.304 0.000 1.058 63 F CA -0.282 57.543 58.000 -0.292 0.000 1.200 63 F CB -0.012 38.706 39.000 -0.471 0.000 1.077 63 F HN -0.050 nan 8.300 nan 0.000 0.558 64 K N 5.357 125.604 120.400 -0.254 0.000 2.109 64 K HA 0.312 4.632 4.320 0.000 0.000 0.243 64 K C -1.617 174.899 176.600 -0.141 0.000 1.006 64 K CA -1.991 54.120 56.287 -0.293 0.000 0.917 64 K CB 0.342 32.529 32.500 -0.522 0.000 1.081 64 K HN 0.100 nan 8.250 nan 0.000 0.468 65 P HA -0.119 nan 4.420 nan 0.000 0.216 65 P C -1.513 175.820 177.300 0.055 0.000 1.153 65 P CA 1.714 64.898 63.100 0.140 0.000 0.858 65 P CB -0.554 31.172 31.700 0.043 0.000 0.789 66 P HA -0.157 nan 4.420 nan 0.000 0.218 66 P C 1.209 178.491 177.300 -0.030 0.000 1.149 66 P CA 1.449 64.496 63.100 -0.089 0.000 0.817 66 P CB -0.495 31.110 31.700 -0.158 0.000 0.785 67 H N -2.452 116.541 119.070 -0.129 0.000 2.353 67 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 67 H C 1.546 176.740 175.328 -0.223 0.000 1.090 67 H CA 0.721 56.666 56.048 -0.171 0.000 1.327 67 H CB -0.469 29.112 29.762 -0.302 0.000 1.383 67 H HN 0.107 nan 8.280 nan 0.000 0.508 68 F N 1.162 121.140 119.950 0.046 0.000 2.293 68 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 68 F C 2.310 178.091 175.800 -0.032 0.000 1.086 68 F CA 0.670 58.624 58.000 -0.078 0.000 1.375 68 F CB -0.034 38.870 39.000 -0.160 0.000 1.045 68 F HN 0.136 nan 8.300 nan 0.000 0.516 69 E N -0.051 120.218 120.200 0.115 0.000 2.028 69 E HA -0.115 4.235 4.350 0.000 0.000 0.190 69 E C 2.346 178.901 176.600 -0.074 0.000 0.984 69 E CA 1.401 57.821 56.400 0.034 0.000 0.800 69 E CB -0.717 28.989 29.700 0.009 0.000 0.758 69 E HN 0.240 nan 8.360 nan 0.000 0.448 70 S N 0.097 115.686 115.700 -0.184 0.000 2.419 70 S HA -0.124 4.346 4.470 0.000 0.000 0.233 70 S C 0.226 174.334 174.600 -0.819 0.000 1.016 70 S CA 0.903 58.796 58.200 -0.511 0.000 0.974 70 S CB -0.141 62.665 63.200 -0.656 0.000 0.786 70 S HN 0.229 nan 8.310 nan 0.000 0.492 71 Y N 0.361 120.635 120.300 -0.042 0.000 2.584 71 Y HA 0.319 4.869 4.550 0.000 0.000 0.358 71 Y C -2.126 173.766 175.900 -0.014 0.000 1.028 71 Y CA -2.622 55.444 58.100 -0.057 0.000 1.148 71 Y CB 0.581 38.953 38.460 -0.148 0.000 1.126 71 Y HN 0.056 nan 8.280 nan 0.000 0.658 72 P HA -0.150 nan 4.420 nan 0.000 0.234 72 P C 0.339 177.725 177.300 0.143 0.000 1.162 72 P CA 1.397 64.570 63.100 0.123 0.000 0.759 72 P CB 0.591 32.338 31.700 0.078 0.000 0.813 73 E N -1.166 119.113 120.200 0.132 0.000 2.498 73 E HA 0.066 4.416 4.350 0.000 0.000 0.203 73 E C 1.705 178.371 176.600 0.111 0.000 1.013 73 E CA -0.281 56.190 56.400 0.119 0.000 0.927 73 E CB -0.504 29.254 29.700 0.098 0.000 1.012 73 E HN 0.171 nan 8.360 nan 0.000 0.482 74 L N 1.612 122.892 121.223 0.096 0.000 2.042 74 L HA -0.188 4.152 4.340 0.000 0.000 0.210 74 L C 2.088 179.045 176.870 0.144 0.000 1.076 74 L CA 1.890 56.744 54.840 0.025 0.000 0.749 74 L CB -0.577 41.389 42.059 -0.156 0.000 0.893 74 L HN 0.150 nan 8.230 nan 0.000 0.432 75 H N -0.908 118.330 119.070 0.279 0.000 2.289 75 H HA -0.143 4.413 4.556 -0.000 0.000 0.296 75 H C 2.108 177.452 175.328 0.026 0.000 1.091 75 H CA 2.147 58.326 56.048 0.218 0.000 1.274 75 H CB -0.742 29.106 29.762 0.144 0.000 1.364 75 H HN 0.353 nan 8.280 nan 0.000 0.490 76 T N 1.911 116.558 114.554 0.155 0.000 2.746 76 T HA -0.122 4.228 4.350 0.000 0.000 0.267 76 T C 2.230 176.903 174.700 -0.045 0.000 1.039 76 T CA 1.029 63.145 62.100 0.028 0.000 1.142 76 T CB -0.482 68.409 68.868 0.039 0.000 0.866 76 T HN 0.072 nan 8.240 nan 0.000 0.444 77 L N 1.551 122.770 121.223 -0.006 0.000 1.989 77 L HA -0.070 4.270 4.340 0.000 0.000 0.211 77 L C 2.422 179.217 176.870 -0.127 0.000 1.071 77 L CA 1.710 56.521 54.840 -0.048 0.000 0.749 77 L CB -0.902 41.171 42.059 0.024 0.000 0.890 77 L HN 0.098 nan 8.230 nan 0.000 0.431 78 V N 0.241 120.122 119.914 -0.055 0.000 2.427 78 V HA -0.265 3.855 4.120 0.000 0.000 0.248 78 V C 2.519 178.487 176.094 -0.210 0.000 1.051 78 V CA 1.923 64.176 62.300 -0.079 0.000 1.048 78 V CB -1.046 30.787 31.823 0.015 0.000 0.666 78 V HN 0.621 nan 8.190 nan 0.000 0.456 79 N N 0.155 118.709 118.700 -0.244 0.000 2.188 79 N HA -0.185 4.555 4.740 0.000 0.000 0.184 79 N C 1.883 177.236 175.510 -0.261 0.000 1.018 79 N CA 1.467 54.355 53.050 -0.271 0.000 0.858 79 N CB 0.110 38.456 38.487 -0.234 0.000 0.989 79 N HN 0.608 nan 8.380 nan 0.000 0.426 80 E N 0.211 120.209 120.200 -0.336 0.000 2.107 80 E HA -0.065 4.285 4.350 0.000 0.000 0.191 80 E C 1.973 178.194 176.600 -0.631 0.000 0.982 80 E CA 0.743 56.847 56.400 -0.495 0.000 0.809 80 E CB -0.030 29.235 29.700 -0.726 0.000 0.756 80 E HN 0.383 nan 8.360 nan 0.000 0.459 81 A N 1.142 123.610 122.820 -0.586 0.000 1.877 81 A HA -0.182 4.138 4.320 0.000 0.000 0.216 81 A C 2.545 180.051 177.584 -0.130 0.000 1.186 81 A CA 1.860 53.712 52.037 -0.308 0.000 0.620 81 A CB -0.992 17.936 19.000 -0.120 0.000 0.822 81 A HN 0.243 nan 8.150 nan 0.000 0.443 82 V N -1.978 117.852 119.914 -0.139 0.000 2.358 82 V HA -0.212 3.908 4.120 0.000 0.000 0.246 82 V C 2.019 178.067 176.094 -0.077 0.000 1.047 82 V CA 2.334 64.580 62.300 -0.089 0.000 1.035 82 V CB -0.955 30.801 31.823 -0.112 0.000 0.658 82 V HN 0.494 nan 8.190 nan 0.000 0.452 83 K N 1.084 121.419 120.400 -0.109 0.000 2.148 83 K HA 0.061 4.381 4.320 0.000 0.000 0.204 83 K C 2.436 179.019 176.600 -0.029 0.000 1.050 83 K CA 1.403 57.646 56.287 -0.074 0.000 0.942 83 K CB -0.509 31.937 32.500 -0.090 0.000 0.724 83 K HN 0.596 nan 8.250 nan 0.000 0.446 84 A N 1.334 124.144 122.820 -0.017 0.000 1.933 84 A HA -0.135 4.185 4.320 0.000 0.000 0.218 84 A C 2.076 179.695 177.584 0.058 0.000 1.175 84 A CA 1.228 53.313 52.037 0.080 0.000 0.628 84 A CB -0.540 18.603 19.000 0.238 0.000 0.814 84 A HN 0.159 nan 8.150 nan 0.000 0.444 85 L N -0.704 120.540 121.223 0.034 0.000 2.093 85 L HA -0.137 4.203 4.340 0.000 0.000 0.208 85 L C 2.850 179.727 176.870 0.013 0.000 1.085 85 L CA 1.346 56.203 54.840 0.028 0.000 0.755 85 L CB -0.349 41.722 42.059 0.022 0.000 0.904 85 L HN 0.316 nan 8.230 nan 0.000 0.435 86 S N -0.172 115.528 115.700 -0.001 0.000 2.368 86 S HA -0.184 4.286 4.470 0.000 0.000 0.225 86 S C 2.175 176.775 174.600 0.000 0.000 1.030 86 S CA 1.230 59.426 58.200 -0.006 0.000 0.999 86 S CB -0.266 62.923 63.200 -0.017 0.000 0.844 86 S HN 0.506 nan 8.310 nan 0.000 0.459 87 A N 1.493 124.318 122.820 0.008 0.000 1.902 87 A HA 0.104 4.424 4.320 0.000 0.000 0.217 87 A C 2.345 179.937 177.584 0.014 0.000 1.181 87 A CA 1.675 53.720 52.037 0.013 0.000 0.623 87 A CB -1.043 17.972 19.000 0.025 0.000 0.818 87 A HN 0.517 nan 8.150 nan 0.000 0.443 88 A N -0.183 122.649 122.820 0.020 0.000 1.933 88 A HA -0.174 4.146 4.320 0.000 0.000 0.218 88 A C 2.085 179.673 177.584 0.007 0.000 1.175 88 A CA 1.816 53.864 52.037 0.018 0.000 0.628 88 A CB -0.421 18.594 19.000 0.025 0.000 0.814 88 A HN 0.558 nan 8.150 nan 0.000 0.444 89 K N -0.499 119.903 120.400 0.002 0.000 2.097 89 K HA -0.052 4.268 4.320 0.000 0.000 0.206 89 K C 1.542 178.136 176.600 -0.010 0.000 1.049 89 K CA 1.193 57.476 56.287 -0.006 0.000 0.933 89 K CB -0.227 32.268 32.500 -0.008 0.000 0.717 89 K HN 0.414 nan 8.250 nan 0.000 0.442 90 A N 0.907 123.723 122.820 -0.006 0.000 2.532 90 A HA 0.131 4.451 4.320 0.000 0.000 0.273 90 A C 0.056 177.638 177.584 -0.004 0.000 1.342 90 A CA -0.131 51.901 52.037 -0.007 0.000 0.929 90 A CB 0.202 19.198 19.000 -0.006 0.000 1.051 90 A HN 0.091 nan 8.150 nan 0.000 0.521 91 S N -1.262 114.437 115.700 -0.002 0.000 2.536 91 S HA 0.458 4.928 4.470 0.000 0.000 0.271 91 S C 0.611 175.212 174.600 0.001 0.000 1.134 91 S CA 0.333 58.534 58.200 0.002 0.000 0.897 91 S CB 1.345 64.549 63.200 0.007 0.000 1.094 91 S HN 0.578 nan 8.310 nan 0.000 0.473 92 T N -0.519 114.038 114.554 0.004 0.000 3.054 92 T HA 0.253 4.603 4.350 0.000 0.000 0.255 92 T C 0.056 174.765 174.700 0.016 0.000 1.035 92 T CA -0.180 61.925 62.100 0.008 0.000 0.941 92 T CB -0.130 68.744 68.868 0.010 0.000 1.026 92 T HN 0.487 nan 8.240 nan 0.000 0.533 93 D N 2.819 123.228 120.400 0.014 0.000 2.336 93 D HA 0.229 4.869 4.640 0.000 0.000 0.249 93 D C -1.730 174.579 176.300 0.016 0.000 1.213 93 D CA -2.367 51.642 54.000 0.015 0.000 0.870 93 D CB 1.849 42.656 40.800 0.012 0.000 1.076 93 D HN 0.002 nan 8.370 nan 0.000 0.483 94 P HA -0.148 nan 4.420 nan 0.000 0.220 94 P C 0.864 178.172 177.300 0.012 0.000 1.144 94 P CA 1.123 64.234 63.100 0.018 0.000 0.800 94 P CB 0.264 31.975 31.700 0.019 0.000 0.772 95 A N -0.484 122.342 122.820 0.009 0.000 1.969 95 A HA -0.178 4.142 4.320 0.000 0.000 0.218 95 A C 2.260 179.848 177.584 0.006 0.000 1.169 95 A CA 2.289 54.328 52.037 0.004 0.000 0.635 95 A CB -1.864 17.137 19.000 0.002 0.000 0.810 95 A HN 0.338 nan 8.150 nan 0.000 0.445 96 T N -2.465 112.097 114.554 0.014 0.000 2.708 96 T HA -0.019 4.331 4.350 0.000 0.000 0.266 96 T C 1.960 176.677 174.700 0.028 0.000 1.037 96 T CA 1.671 63.785 62.100 0.023 0.000 1.146 96 T CB -1.100 67.782 68.868 0.023 0.000 0.865 96 T HN 0.408 nan 8.240 nan 0.000 0.435 97 G N 1.048 109.862 108.800 0.023 0.000 2.440 97 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 97 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 97 G C 1.659 176.573 174.900 0.023 0.000 1.154 97 G CA 1.111 46.227 45.100 0.026 0.000 0.767 97 G HN 0.566 nan 8.290 nan 0.000 0.552 98 Q N 0.705 120.511 119.800 0.011 0.000 2.084 98 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 98 Q C 2.371 178.358 176.000 -0.021 0.000 0.978 98 Q CA 1.998 57.799 55.803 -0.003 0.000 0.844 98 Q CB -0.380 28.352 28.738 -0.011 0.000 0.898 98 Q HN 0.551 nan 8.270 nan 0.000 0.426 99 K N -0.777 119.609 120.400 -0.023 0.000 2.063 99 K HA -0.169 4.151 4.320 0.000 0.000 0.208 99 K C 1.871 178.459 176.600 -0.021 0.000 1.048 99 K CA 1.414 57.660 56.287 -0.068 0.000 0.928 99 K CB -0.362 32.127 32.500 -0.018 0.000 0.713 99 K HN 0.261 nan 8.250 nan 0.000 0.442 100 A N 1.220 124.091 122.820 0.085 0.000 1.902 100 A HA -0.119 4.201 4.320 0.000 0.000 0.217 100 A C 2.123 179.777 177.584 0.117 0.000 1.181 100 A CA 1.311 53.446 52.037 0.164 0.000 0.623 100 A CB -0.611 18.455 19.000 0.110 0.000 0.818 100 A HN 0.342 nan 8.150 nan 0.000 0.443 101 L N -0.427 120.827 121.223 0.053 0.000 2.131 101 L HA -0.200 4.140 4.340 0.000 0.000 0.210 101 L C 1.980 178.863 176.870 0.021 0.000 1.092 101 L CA 1.308 56.170 54.840 0.037 0.000 0.759 101 L CB -0.569 41.501 42.059 0.018 0.000 0.903 101 L HN 0.338 nan 8.230 nan 0.000 0.435 102 D N -0.858 119.524 120.400 -0.031 0.000 2.117 102 D HA -0.190 4.450 4.640 0.000 0.000 0.198 102 D C 2.084 178.353 176.300 -0.052 0.000 0.982 102 D CA 1.374 55.321 54.000 -0.088 0.000 0.828 102 D CB -0.208 40.471 40.800 -0.202 0.000 0.967 102 D HN 0.248 nan 8.370 nan 0.000 0.464 103 Y N 1.136 121.446 120.300 0.015 0.000 2.145 103 Y HA -0.079 4.470 4.550 -0.000 0.000 0.286 103 Y C 2.487 178.399 175.900 0.020 0.000 1.145 103 Y CA 0.431 58.541 58.100 0.017 0.000 1.148 103 Y CB -0.639 37.829 38.460 0.014 0.000 0.981 103 Y HN -0.039 nan 8.280 nan 0.000 0.507 104 I N -0.532 120.149 120.570 0.186 0.000 2.335 104 I HA -0.358 3.812 4.170 0.000 0.000 0.251 104 I C 2.516 178.681 176.117 0.080 0.000 1.129 104 I CA 1.192 62.556 61.300 0.106 0.000 1.402 104 I CB -0.585 37.458 38.000 0.071 0.000 1.069 104 I HN 0.189 nan 8.210 nan 0.000 0.424 105 A N 0.118 122.981 122.820 0.072 0.000 1.933 105 A HA -0.247 4.073 4.320 0.000 0.000 0.218 105 A C 2.264 179.892 177.584 0.075 0.000 1.175 105 A CA 1.521 53.594 52.037 0.061 0.000 0.628 105 A CB -0.496 18.526 19.000 0.036 0.000 0.814 105 A HN 0.462 nan 8.150 nan 0.000 0.444 106 Q N -0.495 119.354 119.800 0.082 0.000 2.016 106 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 106 Q C 2.059 178.105 176.000 0.075 0.000 0.978 106 Q CA 1.530 57.380 55.803 0.080 0.000 0.833 106 Q CB -0.327 28.474 28.738 0.104 0.000 0.895 106 Q HN 0.725 nan 8.270 nan 0.000 0.427 107 I N 1.048 121.674 120.570 0.093 0.000 2.194 107 I HA -0.308 3.862 4.170 0.000 0.000 0.246 107 I C 2.020 178.205 176.117 0.113 0.000 1.093 107 I CA 1.465 62.825 61.300 0.100 0.000 1.355 107 I CB -0.335 37.739 38.000 0.124 0.000 1.046 107 I HN 0.265 nan 8.210 nan 0.000 0.413 108 D N 0.960 121.412 120.400 0.086 0.000 2.178 108 D HA -0.191 4.449 4.640 0.000 0.000 0.201 108 D C 2.135 178.573 176.300 0.230 0.000 0.980 108 D CA 1.437 55.500 54.000 0.105 0.000 0.842 108 D CB 0.116 40.992 40.800 0.126 0.000 0.948 108 D HN 0.211 nan 8.370 nan 0.000 0.472 109 K N -0.299 120.203 120.400 0.170 0.000 2.062 109 K HA -0.005 4.315 4.320 0.000 0.000 0.205 109 K C 2.217 178.866 176.600 0.082 0.000 1.051 109 K CA 0.883 57.266 56.287 0.160 0.000 0.941 109 K CB 0.010 32.567 32.500 0.094 0.000 0.719 109 K HN 0.265 nan 8.250 nan 0.000 0.440 110 I N 0.429 120.985 120.570 -0.023 0.000 2.315 110 I HA -0.236 3.934 4.170 0.000 0.000 0.248 110 I C 2.169 178.213 176.117 -0.122 0.000 1.117 110 I CA 0.823 61.967 61.300 -0.260 0.000 1.404 110 I CB -0.211 37.512 38.000 -0.462 0.000 1.071 110 I HN 0.066 nan 8.210 nan 0.000 0.419 111 F N 1.354 121.251 119.950 -0.090 0.000 2.010 111 F HA -0.260 4.268 4.527 0.000 0.000 0.296 111 F C 2.159 177.809 175.800 -0.249 0.000 1.146 111 F CA 1.714 59.597 58.000 -0.195 0.000 1.181 111 F CB -0.809 37.897 39.000 -0.490 0.000 0.965 111 F HN -0.037 nan 8.300 nan 0.000 0.480 112 W N 0.689 122.000 121.300 0.018 0.000 2.341 112 W HA -0.196 4.463 4.660 -0.000 0.000 0.283 112 W C 2.542 178.985 176.519 -0.127 0.000 1.215 112 W CA 0.964 58.251 57.345 -0.096 0.000 1.211 112 W CB -0.379 29.115 29.460 0.056 0.000 1.131 112 W HN 0.140 nan 8.180 nan 0.000 0.552 113 E N 0.308 120.559 120.200 0.084 0.000 2.047 113 E HA -0.184 4.166 4.350 0.000 0.000 0.191 113 E C 2.210 178.812 176.600 0.003 0.000 0.987 113 E CA 2.285 58.715 56.400 0.049 0.000 0.799 113 E CB -0.743 28.962 29.700 0.009 0.000 0.752 113 E HN 0.313 nan 8.360 nan 0.000 0.449 114 T N -0.804 113.681 114.554 -0.116 0.000 2.881 114 T HA -0.059 4.291 4.350 0.000 0.000 0.270 114 T C 1.745 176.375 174.700 -0.116 0.000 1.068 114 T CA 0.809 62.820 62.100 -0.149 0.000 1.131 114 T CB 0.020 68.610 68.868 -0.464 0.000 0.871 114 T HN -0.060 nan 8.240 nan 0.000 0.479 115 K N 1.476 121.759 120.400 -0.195 0.000 2.057 115 K HA 0.091 4.411 4.320 0.000 0.000 0.206 115 K C 2.313 178.929 176.600 0.027 0.000 1.050 115 K CA 1.084 57.297 56.287 -0.124 0.000 0.935 115 K CB -0.178 32.206 32.500 -0.194 0.000 0.715 115 K HN 0.457 nan 8.250 nan 0.000 0.439 116 K N 0.588 121.027 120.400 0.064 0.000 2.243 116 K HA 0.098 4.418 4.320 0.000 0.000 0.201 116 K C 1.175 177.808 176.600 0.056 0.000 1.051 116 K CA 0.149 56.479 56.287 0.072 0.000 0.970 116 K CB 0.063 32.613 32.500 0.082 0.000 0.755 116 K HN 0.056 nan 8.250 nan 0.000 0.465 117 A N 0.000 122.853 122.820 0.055 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.073 52.037 0.059 0.000 0.836 117 A CB 0.000 19.048 19.000 0.080 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486