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_L 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 0.000 175.270 175.328 -0.097 0.000 0.993 1 H CA 0.000 55.806 56.048 -0.404 0.000 1.023 1 H CB 0.000 29.614 29.762 -0.246 0.000 1.292 2 C N -0.084 118.962 119.300 -0.423 0.000 2.791 2 C HA 0.335 4.794 4.460 -0.000 0.000 0.270 2 C C 0.980 175.924 174.990 -0.078 0.000 1.257 2 C CA 0.474 59.354 59.018 -0.230 0.000 1.699 2 C CB -0.225 27.325 27.740 -0.316 0.000 1.904 2 C HN 0.555 nan 8.230 nan 0.000 0.603 3 D N -0.857 119.521 120.400 -0.037 0.000 3.077 3 D HA -0.179 4.461 4.640 -0.000 0.000 0.212 3 D C 0.665 176.971 176.300 0.010 0.000 1.125 3 D CA 0.964 54.983 54.000 0.031 0.000 0.970 3 D CB -1.390 39.443 40.800 0.055 0.000 1.110 3 D HN 0.512 nan 8.370 nan 0.000 0.419 4 L N 0.661 121.867 121.223 -0.028 0.000 2.012 4 L HA 0.125 4.465 4.340 -0.000 0.000 0.210 4 L C -1.075 175.798 176.870 0.005 0.000 1.073 4 L CA 1.694 56.523 54.840 -0.019 0.000 0.748 4 L CB -1.255 40.779 42.059 -0.042 0.000 0.891 4 L HN 0.185 nan 8.230 nan 0.000 0.431 5 P HA 0.158 nan 4.420 nan 0.000 0.282 5 P C 0.401 177.685 177.300 -0.026 0.000 1.259 5 P CA -0.089 63.018 63.100 0.012 0.000 0.826 5 P CB 1.359 33.121 31.700 0.104 0.000 1.064 6 C N -2.104 117.135 119.300 -0.102 0.000 2.634 6 C HA 0.510 4.970 4.460 -0.000 0.000 0.268 6 C C 1.665 176.622 174.990 -0.055 0.000 1.322 6 C CA 0.465 59.421 59.018 -0.103 0.000 1.737 6 C CB -1.192 26.436 27.740 -0.188 0.000 1.976 6 C HN 0.803 nan 8.230 nan 0.000 0.547 7 G N 0.660 109.444 108.800 -0.026 0.000 2.179 7 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 7 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 7 G C -0.082 174.875 174.900 0.096 0.000 0.977 7 G CA 0.319 45.487 45.100 0.113 0.000 0.641 7 G HN 0.897 nan 8.290 nan 0.000 0.533 8 V N 1.088 120.938 119.914 -0.106 0.000 2.333 8 V HA 0.694 4.814 4.120 -0.000 0.000 0.274 8 V C -0.321 175.682 176.094 -0.152 0.000 1.028 8 V CA -0.602 61.682 62.300 -0.026 0.000 0.851 8 V CB 0.572 32.414 31.823 0.032 0.000 1.000 8 V HN 0.268 nan 8.190 nan 0.000 0.456 9 Y N 2.186 122.528 120.300 0.070 0.000 2.524 9 Y HA 0.711 5.261 4.550 -0.000 0.000 0.347 9 Y C -0.264 175.433 175.900 -0.338 0.000 1.005 9 Y CA -1.018 57.010 58.100 -0.121 0.000 1.025 9 Y CB 2.392 40.760 38.460 -0.152 0.000 1.275 9 Y HN 0.535 nan 8.280 nan 0.000 0.460 10 D N 2.442 122.573 120.400 -0.449 0.000 2.548 10 D HA 0.240 4.880 4.640 -0.000 0.000 0.214 10 D C -2.560 173.349 176.300 -0.651 0.000 1.345 10 D CA -1.719 51.922 54.000 -0.598 0.000 0.945 10 D CB 2.436 43.074 40.800 -0.268 0.000 1.499 10 D HN 0.127 nan 8.370 nan 0.000 0.579 11 P HA -0.028 nan 4.420 nan 0.000 0.226 11 P C 1.047 178.170 177.300 -0.296 0.000 1.146 11 P CA 0.800 63.569 63.100 -0.552 0.000 0.773 11 P CB 0.320 31.672 31.700 -0.580 0.000 0.772 12 A N -0.283 122.388 122.820 -0.248 0.000 2.019 12 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 12 A C 2.188 179.663 177.584 -0.181 0.000 1.164 12 A CA 1.383 53.337 52.037 -0.137 0.000 0.644 12 A CB -0.955 17.998 19.000 -0.077 0.000 0.805 12 A HN 0.227 nan 8.150 nan 0.000 0.449 13 Q N -0.618 118.990 119.800 -0.319 0.000 2.050 13 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 13 Q C 2.471 178.307 176.000 -0.274 0.000 0.980 13 Q CA 1.502 57.025 55.803 -0.466 0.000 0.840 13 Q CB -0.384 27.772 28.738 -0.970 0.000 0.898 13 Q HN 0.695 nan 8.270 nan 0.000 0.424 14 A N 1.279 123.999 122.820 -0.166 0.000 1.898 14 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 14 A C 2.067 179.672 177.584 0.036 0.000 1.181 14 A CA 1.325 53.400 52.037 0.065 0.000 0.620 14 A CB -0.513 18.513 19.000 0.044 0.000 0.819 14 A HN 0.211 nan 8.150 nan 0.000 0.442 15 R N -0.183 120.307 120.500 -0.017 0.000 2.091 15 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 15 R C 1.939 178.246 176.300 0.011 0.000 1.136 15 R CA 1.888 57.989 56.100 0.002 0.000 0.959 15 R CB -0.430 29.866 30.300 -0.008 0.000 0.856 15 R HN 0.575 nan 8.270 nan 0.000 0.437 16 I N 0.886 121.454 120.570 -0.004 0.000 2.226 16 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 16 I C 2.164 178.300 176.117 0.031 0.000 1.100 16 I CA 1.112 62.416 61.300 0.007 0.000 1.374 16 I CB -0.280 37.714 38.000 -0.011 0.000 1.057 16 I HN 0.180 nan 8.210 nan 0.000 0.413 17 E N 1.019 121.254 120.200 0.058 0.000 2.106 17 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 17 E C 2.363 178.993 176.600 0.051 0.000 0.984 17 E CA 1.349 57.791 56.400 0.070 0.000 0.806 17 E CB -0.289 29.482 29.700 0.118 0.000 0.750 17 E HN 0.486 nan 8.360 nan 0.000 0.458 18 A N 1.447 124.297 122.820 0.051 0.000 1.972 18 A HA -0.200 4.119 4.320 -0.000 0.000 0.219 18 A C 2.021 179.625 177.584 0.033 0.000 1.169 18 A CA 1.407 53.469 52.037 0.042 0.000 0.635 18 A CB -0.416 18.612 19.000 0.045 0.000 0.810 18 A HN 0.208 nan 8.150 nan 0.000 0.446 19 E N -0.200 120.018 120.200 0.030 0.000 2.110 19 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 19 E C 2.242 178.858 176.600 0.027 0.000 0.988 19 E CA 1.250 57.665 56.400 0.025 0.000 0.804 19 E CB -0.148 29.564 29.700 0.021 0.000 0.745 19 E HN 0.573 nan 8.360 nan 0.000 0.458 20 S N 0.345 116.062 115.700 0.029 0.000 2.368 20 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 20 S C 2.193 176.810 174.600 0.028 0.000 1.030 20 S CA 0.774 58.992 58.200 0.029 0.000 0.999 20 S CB -0.095 63.123 63.200 0.029 0.000 0.844 20 S HN 0.066 nan 8.310 nan 0.000 0.459 21 V N 1.972 121.902 119.914 0.026 0.000 2.287 21 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 21 V C 2.425 178.534 176.094 0.025 0.000 1.053 21 V CA 1.903 64.216 62.300 0.021 0.000 1.027 21 V CB -0.531 31.305 31.823 0.022 0.000 0.646 21 V HN 0.435 nan 8.190 nan 0.000 0.447 22 K N 0.029 120.445 120.400 0.027 0.000 2.026 22 K HA -0.165 4.154 4.320 -0.000 0.000 0.208 22 K C 2.250 178.870 176.600 0.033 0.000 1.048 22 K CA 1.517 57.820 56.287 0.027 0.000 0.929 22 K CB -0.365 32.149 32.500 0.023 0.000 0.713 22 K HN 0.417 nan 8.250 nan 0.000 0.439 23 A N 1.346 124.187 122.820 0.035 0.000 1.940 23 A HA -0.166 4.153 4.320 -0.000 0.000 0.219 23 A C 2.065 179.686 177.584 0.062 0.000 1.176 23 A CA 1.536 53.599 52.037 0.043 0.000 0.631 23 A CB -0.573 18.451 19.000 0.040 0.000 0.814 23 A HN 0.360 nan 8.150 nan 0.000 0.446 24 I N -0.774 119.831 120.570 0.059 0.000 2.252 24 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 24 I C 2.759 178.923 176.117 0.079 0.000 1.102 24 I CA 1.391 62.735 61.300 0.074 0.000 1.385 24 I CB -0.410 37.607 38.000 0.028 0.000 1.064 24 I HN 0.438 nan 8.210 nan 0.000 0.414 25 Q N 0.538 120.369 119.800 0.051 0.000 2.124 25 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 25 Q C 2.063 178.101 176.000 0.063 0.000 0.977 25 Q CA 1.481 57.312 55.803 0.047 0.000 0.850 25 Q CB -0.114 28.642 28.738 0.031 0.000 0.901 25 Q HN 0.559 nan 8.270 nan 0.000 0.429 26 E N 0.919 121.154 120.200 0.060 0.000 2.077 26 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 26 E C 1.910 178.554 176.600 0.073 0.000 0.989 26 E CA 0.910 57.342 56.400 0.054 0.000 0.800 26 E CB -0.008 29.716 29.700 0.040 0.000 0.746 26 E HN 0.254 nan 8.360 nan 0.000 0.452 27 K N 0.420 120.887 120.400 0.113 0.000 2.097 27 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 27 K C 2.107 178.845 176.600 0.231 0.000 1.049 27 K CA 1.218 57.593 56.287 0.147 0.000 0.933 27 K CB -0.093 32.564 32.500 0.262 0.000 0.717 27 K HN 0.130 nan 8.250 nan 0.000 0.442 28 M N 0.151 119.923 119.600 0.287 0.000 2.374 28 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 28 M C 2.129 178.523 176.300 0.158 0.000 1.067 28 M CA 1.005 56.481 55.300 0.293 0.000 1.103 28 M CB -0.132 32.553 32.600 0.142 0.000 1.402 28 M HN 0.165 nan 8.290 nan 0.000 0.444 29 A N -0.127 122.753 122.820 0.100 0.000 2.119 29 A HA 0.222 4.542 4.320 -0.000 0.000 0.216 29 A C 2.168 179.776 177.584 0.040 0.000 1.152 29 A CA 1.513 53.585 52.037 0.058 0.000 0.708 29 A CB -0.345 18.679 19.000 0.040 0.000 0.805 29 A HN 0.471 nan 8.150 nan 0.000 0.460 30 A N -1.006 121.834 122.820 0.032 0.000 2.070 30 A HA 0.202 4.522 4.320 -0.000 0.000 0.202 30 A C 0.861 178.424 177.584 -0.035 0.000 1.277 30 A CA 0.094 52.126 52.037 -0.008 0.000 0.872 30 A CB -0.006 18.977 19.000 -0.029 0.000 0.933 30 A HN 0.349 nan 8.150 nan 0.000 0.475 31 N N 1.623 120.287 118.700 -0.060 0.000 2.462 31 N HA 0.196 4.936 4.740 -0.000 0.000 0.242 31 N C -0.879 174.672 175.510 0.068 0.000 1.010 31 N CA 0.220 53.187 53.050 -0.139 0.000 0.939 31 N CB 1.100 39.196 38.487 -0.652 0.000 1.127 31 N HN 0.391 nan 8.380 nan 0.000 0.509 32 D N 0.772 121.202 120.400 0.049 0.000 2.340 32 D HA 0.016 4.656 4.640 -0.000 0.000 0.217 32 D C -0.044 176.313 176.300 0.094 0.000 1.081 32 D CA -0.376 53.674 54.000 0.083 0.000 0.842 32 D CB -0.055 40.770 40.800 0.042 0.000 0.934 32 D HN 0.435 nan 8.370 nan 0.000 0.511 33 D N 0.042 120.512 120.400 0.117 0.000 2.458 33 D HA -0.046 4.594 4.640 -0.000 0.000 0.243 33 D C 1.225 177.604 176.300 0.132 0.000 1.146 33 D CA -0.365 53.711 54.000 0.126 0.000 0.877 33 D CB 0.767 41.657 40.800 0.150 0.000 1.176 33 D HN -0.002 nan 8.370 nan 0.000 0.461 34 L N 4.635 125.878 121.223 0.034 0.000 1.990 34 L HA -0.203 4.137 4.340 -0.000 0.000 0.213 34 L C 1.557 178.340 176.870 -0.145 0.000 1.072 34 L CA 2.068 56.850 54.840 -0.097 0.000 0.755 34 L CB -0.918 41.001 42.059 -0.233 0.000 0.889 34 L HN 0.682 nan 8.230 nan 0.000 0.432 35 H N -2.178 116.933 119.070 0.067 0.000 2.423 35 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 35 H C 1.755 177.121 175.328 0.065 0.000 1.075 35 H CA 1.989 58.069 56.048 0.053 0.000 1.342 35 H CB -0.312 29.483 29.762 0.054 0.000 1.395 35 H HN 0.473 nan 8.280 nan 0.000 0.530 36 F N 1.501 121.505 119.950 0.089 0.000 2.146 36 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 36 F C 2.125 177.939 175.800 0.023 0.000 1.096 36 F CA 1.043 59.074 58.000 0.052 0.000 1.275 36 F CB -0.043 38.980 39.000 0.038 0.000 1.008 36 F HN 0.019 nan 8.300 nan 0.000 0.480 37 Q N 0.801 120.553 119.800 -0.081 0.000 2.096 37 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 37 Q C 2.501 178.376 176.000 -0.208 0.000 0.982 37 Q CA 2.178 57.881 55.803 -0.167 0.000 0.850 37 Q CB -0.603 28.119 28.738 -0.026 0.000 0.901 37 Q HN 0.541 nan 8.270 nan 0.000 0.422 38 I N 0.352 120.839 120.570 -0.139 0.000 2.142 38 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 38 I C 2.545 178.583 176.117 -0.131 0.000 1.078 38 I CA 1.279 62.514 61.300 -0.109 0.000 1.343 38 I CB -0.298 37.663 38.000 -0.064 0.000 1.046 38 I HN 0.161 nan 8.210 nan 0.000 0.405 39 R N 0.814 121.224 120.500 -0.149 0.000 2.081 39 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 39 R C 2.465 178.620 176.300 -0.242 0.000 1.131 39 R CA 1.493 57.502 56.100 -0.152 0.000 0.960 39 R CB -0.548 29.691 30.300 -0.103 0.000 0.856 39 R HN 0.384 nan 8.270 nan 0.000 0.436 40 A N 0.634 123.173 122.820 -0.468 0.000 1.902 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 40 A C 2.209 179.654 177.584 -0.233 0.000 1.181 40 A CA 1.953 53.713 52.037 -0.461 0.000 0.623 40 A CB -0.851 17.662 19.000 -0.812 0.000 0.818 40 A HN 0.276 nan 8.150 nan 0.000 0.443 41 T N -0.189 114.246 114.554 -0.199 0.000 2.708 41 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 41 T C 1.905 176.554 174.700 -0.086 0.000 1.037 41 T CA 1.699 63.730 62.100 -0.115 0.000 1.146 41 T CB -0.535 68.276 68.868 -0.094 0.000 0.865 41 T HN 0.160 nan 8.240 nan 0.000 0.435 42 V N 1.446 121.308 119.914 -0.086 0.000 2.287 42 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 42 V C 2.402 178.464 176.094 -0.054 0.000 1.053 42 V CA 1.577 63.841 62.300 -0.060 0.000 1.027 42 V CB -0.650 31.141 31.823 -0.053 0.000 0.646 42 V HN 0.489 nan 8.190 nan 0.000 0.447 43 I N -0.153 120.378 120.570 -0.065 0.000 2.252 43 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 43 I C 2.566 178.661 176.117 -0.037 0.000 1.102 43 I CA 1.795 63.067 61.300 -0.047 0.000 1.385 43 I CB -0.428 37.542 38.000 -0.050 0.000 1.064 43 I HN 0.296 nan 8.210 nan 0.000 0.414 44 K N 1.258 121.630 120.400 -0.046 0.000 2.057 44 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 44 K C 2.042 178.628 176.600 -0.022 0.000 1.049 44 K CA 1.748 58.017 56.287 -0.029 0.000 0.931 44 K CB -0.003 32.476 32.500 -0.035 0.000 0.714 44 K HN 0.077 nan 8.250 nan 0.000 0.440 45 E N 0.853 121.035 120.200 -0.030 0.000 2.058 45 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 45 E C 2.000 178.587 176.600 -0.023 0.000 0.997 45 E CA 1.860 58.245 56.400 -0.025 0.000 0.801 45 E CB 0.021 29.703 29.700 -0.030 0.000 0.746 45 E HN 0.415 nan 8.360 nan 0.000 0.450 46 Q N -0.621 119.164 119.800 -0.025 0.000 2.079 46 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 46 Q C 2.164 178.153 176.000 -0.019 0.000 0.974 46 Q CA 1.216 57.004 55.803 -0.025 0.000 0.840 46 Q CB -0.070 28.654 28.738 -0.024 0.000 0.898 46 Q HN 0.096 nan 8.270 nan 0.000 0.430 47 R N 0.650 121.145 120.500 -0.009 0.000 2.075 47 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 47 R C 2.099 178.404 176.300 0.008 0.000 1.126 47 R CA 1.397 57.500 56.100 0.006 0.000 0.963 47 R CB -1.287 29.021 30.300 0.013 0.000 0.858 47 R HN 0.289 nan 8.270 nan 0.000 0.435 48 A N 1.258 124.080 122.820 0.003 0.000 1.930 48 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 48 A C 2.186 179.769 177.584 -0.002 0.000 1.175 48 A CA 1.657 53.698 52.037 0.006 0.000 0.627 48 A CB -0.337 18.665 19.000 0.002 0.000 0.815 48 A HN 0.304 nan 8.150 nan 0.000 0.443 49 E N 0.337 120.529 120.200 -0.014 0.000 2.077 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 49 E C 1.792 178.372 176.600 -0.035 0.000 0.989 49 E CA 1.284 57.671 56.400 -0.022 0.000 0.800 49 E CB -0.447 29.234 29.700 -0.033 0.000 0.746 49 E HN 0.592 nan 8.360 nan 0.000 0.452 50 L N -0.171 121.017 121.223 -0.057 0.000 2.046 50 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 50 L C 2.517 179.281 176.870 -0.176 0.000 1.077 50 L CA 1.137 55.894 54.840 -0.139 0.000 0.747 50 L CB -0.587 41.421 42.059 -0.085 0.000 0.896 50 L HN 0.223 nan 8.230 nan 0.000 0.432 51 A N 0.146 122.959 122.820 -0.012 0.000 1.902 51 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 51 A C 2.316 179.923 177.584 0.038 0.000 1.181 51 A CA 1.687 53.765 52.037 0.069 0.000 0.623 51 A CB -0.343 18.700 19.000 0.071 0.000 0.818 51 A HN 0.319 nan 8.150 nan 0.000 0.443 52 K N -1.450 118.959 120.400 0.014 0.000 2.097 52 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 52 K C 2.064 178.679 176.600 0.025 0.000 1.049 52 K CA 1.616 57.911 56.287 0.013 0.000 0.933 52 K CB -0.327 32.175 32.500 0.002 0.000 0.717 52 K HN 0.753 nan 8.250 nan 0.000 0.442 53 H N 0.628 119.642 119.070 -0.092 0.000 2.353 53 H HA -0.111 4.444 4.556 -0.000 0.000 0.300 53 H C 1.937 177.249 175.328 -0.027 0.000 1.090 53 H CA 1.767 57.760 56.048 -0.091 0.000 1.327 53 H CB 0.033 29.680 29.762 -0.192 0.000 1.383 53 H HN 0.243 nan 8.280 nan 0.000 0.508 54 H N -0.030 119.010 119.070 -0.049 0.000 2.387 54 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 54 H C 2.528 177.808 175.328 -0.080 0.000 1.090 54 H CA 1.493 57.478 56.048 -0.105 0.000 1.332 54 H CB -0.276 29.456 29.762 -0.049 0.000 1.386 54 H HN 0.378 nan 8.280 nan 0.000 0.516 55 L N 0.280 121.553 121.223 0.084 0.000 2.109 55 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 55 L C 2.086 179.036 176.870 0.135 0.000 1.086 55 L CA 0.849 55.740 54.840 0.085 0.000 0.760 55 L CB -0.201 41.894 42.059 0.059 0.000 0.910 55 L HN 0.078 nan 8.230 nan 0.000 0.437 56 D N -0.118 120.332 120.400 0.083 0.000 2.117 56 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 56 D C 2.342 178.793 176.300 0.251 0.000 0.987 56 D CA 1.076 55.179 54.000 0.172 0.000 0.829 56 D CB -0.165 40.694 40.800 0.098 0.000 0.961 56 D HN 0.074 nan 8.370 nan 0.000 0.460 57 V N 1.056 121.016 119.914 0.076 0.000 2.295 57 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 57 V C 2.668 178.881 176.094 0.199 0.000 1.049 57 V CA 1.110 63.478 62.300 0.113 0.000 1.024 57 V CB -0.469 31.372 31.823 0.030 0.000 0.648 57 V HN 0.203 nan 8.190 nan 0.000 0.447 58 L N -1.523 119.795 121.223 0.158 0.000 2.012 58 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 58 L C 2.338 179.363 176.870 0.259 0.000 1.073 58 L CA 2.370 57.250 54.840 0.065 0.000 0.748 58 L CB -0.564 41.475 42.059 -0.034 0.000 0.891 58 L HN 0.553 nan 8.230 nan 0.000 0.431 59 W N 0.918 122.376 121.300 0.263 0.000 2.358 59 W HA -0.245 4.415 4.660 -0.000 0.000 0.303 59 W C 2.913 179.671 176.519 0.399 0.000 1.208 59 W CA 1.987 59.597 57.345 0.442 0.000 1.274 59 W CB -0.182 29.474 29.460 0.326 0.000 1.138 59 W HN 0.242 nan 8.180 nan 0.000 0.515 60 S N -1.185 114.680 115.700 0.276 0.000 2.421 60 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 60 S C 1.280 175.896 174.600 0.026 0.000 1.035 60 S CA 1.328 59.528 58.200 -0.000 0.000 0.953 60 S CB -0.368 62.922 63.200 0.150 0.000 0.810 60 S HN 0.168 nan 8.310 nan 0.000 0.497 61 D N -0.270 120.189 120.400 0.098 0.000 2.338 61 D HA 0.173 4.813 4.640 -0.000 0.000 0.224 61 D C 1.545 177.810 176.300 -0.058 0.000 0.967 61 D CA 0.664 54.718 54.000 0.090 0.000 0.896 61 D CB -0.464 40.486 40.800 0.251 0.000 1.028 61 D HN 0.456 nan 8.370 nan 0.000 0.493 62 Y N 0.824 120.895 120.300 -0.381 0.000 2.138 62 Y HA 0.088 4.638 4.550 -0.000 0.000 0.286 62 Y C 0.233 175.882 175.900 -0.418 0.000 1.115 62 Y CA 0.495 58.143 58.100 -0.753 0.000 1.105 62 Y CB -0.305 37.427 38.460 -1.213 0.000 1.004 62 Y HN -0.287 nan 8.280 nan 0.000 0.494 63 F N 3.012 122.793 119.950 -0.282 0.000 2.572 63 F HA 0.158 4.685 4.527 -0.000 0.000 0.370 63 F C 0.452 176.067 175.800 -0.308 0.000 1.103 63 F CA -0.065 57.713 58.000 -0.371 0.000 1.286 63 F CB 0.183 38.865 39.000 -0.531 0.000 1.105 63 F HN -0.031 nan 8.300 nan 0.000 0.583 64 K N 4.287 124.653 120.400 -0.057 0.000 2.280 64 K HA 0.377 4.697 4.320 -0.000 0.000 0.234 64 K C -1.781 174.744 176.600 -0.125 0.000 1.028 64 K CA -2.052 54.123 56.287 -0.186 0.000 0.882 64 K CB 0.602 32.878 32.500 -0.373 0.000 1.194 64 K HN 0.066 nan 8.250 nan 0.000 0.458 65 P HA -0.109 nan 4.420 nan 0.000 0.216 65 P C -1.537 175.784 177.300 0.035 0.000 1.153 65 P CA 1.724 64.903 63.100 0.131 0.000 0.858 65 P CB -0.518 31.210 31.700 0.047 0.000 0.789 66 P HA -0.156 nan 4.420 nan 0.000 0.218 66 P C 1.173 178.425 177.300 -0.079 0.000 1.149 66 P CA 1.480 64.501 63.100 -0.133 0.000 0.817 66 P CB -0.472 31.091 31.700 -0.227 0.000 0.785 67 H N -2.316 116.686 119.070 -0.113 0.000 2.353 67 H HA -0.080 4.476 4.556 -0.000 0.000 0.300 67 H C 1.578 176.812 175.328 -0.156 0.000 1.090 67 H CA 0.826 56.784 56.048 -0.149 0.000 1.327 67 H CB -0.576 28.981 29.762 -0.342 0.000 1.383 67 H HN 0.076 nan 8.280 nan 0.000 0.508 68 F N 1.196 121.172 119.950 0.043 0.000 2.293 68 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 68 F C 2.280 178.090 175.800 0.018 0.000 1.086 68 F CA 0.782 58.742 58.000 -0.067 0.000 1.375 68 F CB -0.076 38.831 39.000 -0.154 0.000 1.045 68 F HN 0.154 nan 8.300 nan 0.000 0.516 69 E N -0.110 120.196 120.200 0.178 0.000 2.046 69 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 69 E C 2.411 179.034 176.600 0.039 0.000 0.982 69 E CA 1.255 57.715 56.400 0.099 0.000 0.800 69 E CB -0.707 29.026 29.700 0.055 0.000 0.756 69 E HN 0.240 nan 8.360 nan 0.000 0.449 70 S N 0.260 115.964 115.700 0.006 0.000 2.368 70 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 70 S C 0.476 174.904 174.600 -0.288 0.000 1.030 70 S CA 1.016 59.123 58.200 -0.156 0.000 0.999 70 S CB -0.257 62.827 63.200 -0.193 0.000 0.844 70 S HN 0.227 nan 8.310 nan 0.000 0.459 71 Y N 1.872 122.161 120.300 -0.018 0.000 2.841 71 Y HA 0.309 4.858 4.550 -0.000 0.000 0.329 71 Y C -1.691 174.219 175.900 0.016 0.000 1.062 71 Y CA -2.619 55.465 58.100 -0.027 0.000 1.281 71 Y CB 0.477 38.875 38.460 -0.103 0.000 1.147 71 Y HN 0.155 nan 8.280 nan 0.000 0.521 72 P HA -0.200 nan 4.420 nan 0.000 0.220 72 P C 0.440 177.830 177.300 0.150 0.000 1.144 72 P CA 1.563 64.741 63.100 0.129 0.000 0.800 72 P CB 0.615 32.362 31.700 0.078 0.000 0.772 73 E N -1.064 119.223 120.200 0.144 0.000 2.474 73 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 73 E C 1.782 178.457 176.600 0.126 0.000 1.039 73 E CA -0.253 56.224 56.400 0.129 0.000 0.881 73 E CB -0.484 29.281 29.700 0.108 0.000 0.970 73 E HN 0.188 nan 8.360 nan 0.000 0.486 74 L N 1.313 122.610 121.223 0.123 0.000 2.042 74 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 74 L C 2.090 179.048 176.870 0.147 0.000 1.076 74 L CA 1.853 56.716 54.840 0.038 0.000 0.749 74 L CB -0.492 41.485 42.059 -0.137 0.000 0.893 74 L HN 0.148 nan 8.230 nan 0.000 0.432 75 H N -0.993 118.240 119.070 0.272 0.000 2.319 75 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 75 H C 2.088 177.447 175.328 0.051 0.000 1.092 75 H CA 2.047 58.232 56.048 0.228 0.000 1.302 75 H CB -0.530 29.307 29.762 0.125 0.000 1.373 75 H HN 0.363 nan 8.280 nan 0.000 0.497 76 T N 1.713 116.363 114.554 0.161 0.000 2.777 76 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 76 T C 2.218 176.896 174.700 -0.037 0.000 1.040 76 T CA 0.951 63.073 62.100 0.037 0.000 1.141 76 T CB -0.419 68.477 68.868 0.046 0.000 0.868 76 T HN 0.088 nan 8.240 nan 0.000 0.444 77 L N 1.442 122.664 121.223 -0.001 0.000 2.017 77 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 77 L C 2.374 179.167 176.870 -0.128 0.000 1.073 77 L CA 1.633 56.446 54.840 -0.045 0.000 0.745 77 L CB -0.725 41.353 42.059 0.032 0.000 0.894 77 L HN 0.078 nan 8.230 nan 0.000 0.432 78 V N 0.182 120.063 119.914 -0.055 0.000 2.427 78 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 78 V C 2.498 178.463 176.094 -0.215 0.000 1.051 78 V CA 1.873 64.125 62.300 -0.080 0.000 1.048 78 V CB -1.038 30.800 31.823 0.026 0.000 0.666 78 V HN 0.617 nan 8.190 nan 0.000 0.456 79 N N 0.376 118.932 118.700 -0.240 0.000 2.188 79 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 79 N C 1.828 177.179 175.510 -0.265 0.000 1.018 79 N CA 1.597 54.483 53.050 -0.274 0.000 0.858 79 N CB 0.102 38.454 38.487 -0.225 0.000 0.989 79 N HN 0.627 nan 8.380 nan 0.000 0.426 80 E N 0.293 120.293 120.200 -0.333 0.000 2.152 80 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 80 E C 2.002 178.221 176.600 -0.636 0.000 0.983 80 E CA 0.730 56.842 56.400 -0.480 0.000 0.818 80 E CB -0.043 29.268 29.700 -0.648 0.000 0.758 80 E HN 0.385 nan 8.360 nan 0.000 0.467 81 A N 1.498 123.961 122.820 -0.597 0.000 1.858 81 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 81 A C 2.595 180.096 177.584 -0.139 0.000 1.190 81 A CA 1.771 53.614 52.037 -0.323 0.000 0.617 81 A CB -0.986 17.940 19.000 -0.123 0.000 0.827 81 A HN 0.228 nan 8.150 nan 0.000 0.443 82 V N -2.029 117.796 119.914 -0.148 0.000 2.515 82 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 82 V C 2.005 178.046 176.094 -0.088 0.000 1.058 82 V CA 2.343 64.583 62.300 -0.100 0.000 1.064 82 V CB -0.896 30.851 31.823 -0.126 0.000 0.675 82 V HN 0.486 nan 8.190 nan 0.000 0.461 83 K N 0.994 121.321 120.400 -0.121 0.000 2.097 83 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 83 K C 2.428 179.007 176.600 -0.037 0.000 1.050 83 K CA 1.353 57.590 56.287 -0.083 0.000 0.938 83 K CB -0.481 31.960 32.500 -0.099 0.000 0.718 83 K HN 0.581 nan 8.250 nan 0.000 0.442 84 A N 1.205 124.011 122.820 -0.023 0.000 1.933 84 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 84 A C 2.035 179.650 177.584 0.052 0.000 1.175 84 A CA 1.233 53.313 52.037 0.072 0.000 0.628 84 A CB -0.526 18.607 19.000 0.221 0.000 0.814 84 A HN 0.165 nan 8.150 nan 0.000 0.444 85 L N -0.759 120.480 121.223 0.027 0.000 2.093 85 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 85 L C 2.802 179.676 176.870 0.008 0.000 1.085 85 L CA 1.244 56.097 54.840 0.022 0.000 0.755 85 L CB -0.322 41.746 42.059 0.014 0.000 0.904 85 L HN 0.307 nan 8.230 nan 0.000 0.435 86 S N -0.098 115.598 115.700 -0.005 0.000 2.368 86 S HA -0.149 4.320 4.470 -0.000 0.000 0.224 86 S C 2.212 176.811 174.600 -0.002 0.000 1.029 86 S CA 1.160 59.354 58.200 -0.010 0.000 0.988 86 S CB -0.232 62.955 63.200 -0.021 0.000 0.838 86 S HN 0.493 nan 8.310 nan 0.000 0.462 87 A N 1.591 124.414 122.820 0.006 0.000 1.908 87 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 87 A C 2.343 179.935 177.584 0.013 0.000 1.181 87 A CA 1.767 53.811 52.037 0.012 0.000 0.627 87 A CB -1.067 17.948 19.000 0.025 0.000 0.818 87 A HN 0.519 nan 8.150 nan 0.000 0.445 88 A N -0.303 122.528 122.820 0.018 0.000 1.933 88 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 88 A C 2.101 179.689 177.584 0.007 0.000 1.175 88 A CA 1.798 53.845 52.037 0.017 0.000 0.628 88 A CB -0.423 18.591 19.000 0.024 0.000 0.814 88 A HN 0.549 nan 8.150 nan 0.000 0.444 89 K N -0.462 119.939 120.400 0.002 0.000 2.063 89 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 89 K C 1.803 178.397 176.600 -0.009 0.000 1.048 89 K CA 1.214 57.498 56.287 -0.007 0.000 0.928 89 K CB -0.255 32.239 32.500 -0.010 0.000 0.713 89 K HN 0.430 nan 8.250 nan 0.000 0.442 90 A N 0.637 123.453 122.820 -0.006 0.000 2.302 90 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 90 A C 0.481 178.063 177.584 -0.004 0.000 1.243 90 A CA 0.067 52.100 52.037 -0.007 0.000 0.856 90 A CB 0.139 19.136 19.000 -0.006 0.000 0.893 90 A HN 0.125 nan 8.150 nan 0.000 0.491 91 S N -1.776 113.923 115.700 -0.001 0.000 2.569 91 S HA 0.457 4.927 4.470 -0.000 0.000 0.280 91 S C 0.789 175.391 174.600 0.004 0.000 1.111 91 S CA 0.318 58.519 58.200 0.002 0.000 0.887 91 S CB 1.466 64.670 63.200 0.008 0.000 1.095 91 S HN 0.516 nan 8.310 nan 0.000 0.476 92 T N -0.768 113.790 114.554 0.007 0.000 3.040 92 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 92 T C 0.191 174.902 174.700 0.018 0.000 1.058 92 T CA -0.092 62.016 62.100 0.013 0.000 0.988 92 T CB -0.189 68.689 68.868 0.016 0.000 0.993 92 T HN 0.498 nan 8.240 nan 0.000 0.519 93 D N 3.126 123.535 120.400 0.015 0.000 2.358 93 D HA 0.182 4.822 4.640 -0.000 0.000 0.258 93 D C -1.680 174.630 176.300 0.017 0.000 1.223 93 D CA -2.236 51.774 54.000 0.015 0.000 0.886 93 D CB 1.783 42.591 40.800 0.013 0.000 1.120 93 D HN 0.036 nan 8.370 nan 0.000 0.482 94 P HA -0.122 nan 4.420 nan 0.000 0.221 94 P C 0.888 178.196 177.300 0.013 0.000 1.145 94 P CA 1.115 64.226 63.100 0.018 0.000 0.795 94 P CB 0.231 31.942 31.700 0.018 0.000 0.775 95 A N -0.313 122.513 122.820 0.010 0.000 1.972 95 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 95 A C 2.252 179.841 177.584 0.008 0.000 1.169 95 A CA 2.369 54.410 52.037 0.005 0.000 0.635 95 A CB -1.910 17.092 19.000 0.003 0.000 0.810 95 A HN 0.345 nan 8.150 nan 0.000 0.446 96 T N -2.806 111.757 114.554 0.015 0.000 2.821 96 T HA 0.029 4.379 4.350 -0.000 0.000 0.267 96 T C 1.897 176.614 174.700 0.029 0.000 1.046 96 T CA 1.561 63.675 62.100 0.024 0.000 1.139 96 T CB -0.845 68.037 68.868 0.024 0.000 0.871 96 T HN 0.380 nan 8.240 nan 0.000 0.454 97 G N 0.878 109.692 108.800 0.024 0.000 2.402 97 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 97 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 97 G C 1.645 176.560 174.900 0.024 0.000 1.162 97 G CA 0.911 46.027 45.100 0.027 0.000 0.777 97 G HN 0.538 nan 8.290 nan 0.000 0.539 98 Q N 0.636 120.444 119.800 0.012 0.000 2.124 98 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 98 Q C 2.353 178.344 176.000 -0.015 0.000 0.977 98 Q CA 1.779 57.582 55.803 -0.000 0.000 0.850 98 Q CB -0.330 28.403 28.738 -0.008 0.000 0.901 98 Q HN 0.529 nan 8.270 nan 0.000 0.429 99 K N -0.842 119.549 120.400 -0.014 0.000 2.063 99 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 99 K C 1.863 178.464 176.600 0.003 0.000 1.048 99 K CA 1.264 57.520 56.287 -0.050 0.000 0.928 99 K CB -0.299 32.198 32.500 -0.005 0.000 0.713 99 K HN 0.269 nan 8.250 nan 0.000 0.442 100 A N 1.169 124.043 122.820 0.090 0.000 1.902 100 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 100 A C 2.093 179.746 177.584 0.114 0.000 1.181 100 A CA 1.251 53.381 52.037 0.155 0.000 0.623 100 A CB -0.573 18.488 19.000 0.102 0.000 0.818 100 A HN 0.318 nan 8.150 nan 0.000 0.443 101 L N -0.512 120.744 121.223 0.054 0.000 2.083 101 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 101 L C 2.060 178.945 176.870 0.025 0.000 1.083 101 L CA 1.346 56.209 54.840 0.039 0.000 0.752 101 L CB -0.577 41.494 42.059 0.021 0.000 0.899 101 L HN 0.330 nan 8.230 nan 0.000 0.433 102 D N -0.783 119.601 120.400 -0.027 0.000 2.117 102 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 102 D C 2.083 178.351 176.300 -0.053 0.000 0.987 102 D CA 1.440 55.389 54.000 -0.084 0.000 0.829 102 D CB -0.198 40.485 40.800 -0.196 0.000 0.961 102 D HN 0.251 nan 8.370 nan 0.000 0.460 103 Y N 1.044 121.355 120.300 0.019 0.000 2.181 103 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 103 Y C 2.472 178.386 175.900 0.024 0.000 1.146 103 Y CA 0.380 58.492 58.100 0.020 0.000 1.164 103 Y CB -0.563 37.906 38.460 0.015 0.000 0.982 103 Y HN -0.023 nan 8.280 nan 0.000 0.515 104 I N -0.703 119.976 120.570 0.181 0.000 2.286 104 I HA -0.334 3.836 4.170 -0.000 0.000 0.248 104 I C 2.524 178.692 176.117 0.084 0.000 1.115 104 I CA 1.155 62.519 61.300 0.107 0.000 1.392 104 I CB -0.599 37.444 38.000 0.071 0.000 1.065 104 I HN 0.166 nan 8.210 nan 0.000 0.418 105 A N 0.396 123.262 122.820 0.076 0.000 1.933 105 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 105 A C 2.267 179.905 177.584 0.090 0.000 1.175 105 A CA 1.487 53.567 52.037 0.073 0.000 0.628 105 A CB -0.534 18.495 19.000 0.048 0.000 0.814 105 A HN 0.490 nan 8.150 nan 0.000 0.444 106 Q N -0.516 119.340 119.800 0.093 0.000 2.079 106 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 106 Q C 2.028 178.086 176.000 0.096 0.000 0.974 106 Q CA 1.456 57.317 55.803 0.098 0.000 0.840 106 Q CB -0.331 28.478 28.738 0.118 0.000 0.898 106 Q HN 0.725 nan 8.270 nan 0.000 0.430 107 I N 0.987 121.620 120.570 0.105 0.000 2.315 107 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 107 I C 1.979 178.166 176.117 0.116 0.000 1.117 107 I CA 1.212 62.575 61.300 0.104 0.000 1.404 107 I CB -0.227 37.845 38.000 0.120 0.000 1.071 107 I HN 0.204 nan 8.210 nan 0.000 0.419 108 D N 1.099 121.556 120.400 0.095 0.000 2.144 108 D HA -0.254 4.386 4.640 -0.000 0.000 0.199 108 D C 2.166 178.622 176.300 0.261 0.000 0.984 108 D CA 1.422 55.492 54.000 0.117 0.000 0.834 108 D CB 0.053 40.943 40.800 0.149 0.000 0.955 108 D HN 0.125 nan 8.370 nan 0.000 0.465 109 K N -0.085 120.448 120.400 0.221 0.000 2.026 109 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 109 K C 2.208 178.911 176.600 0.172 0.000 1.048 109 K CA 1.201 57.628 56.287 0.233 0.000 0.929 109 K CB -0.190 32.402 32.500 0.153 0.000 0.713 109 K HN 0.193 nan 8.250 nan 0.000 0.439 110 I N 0.602 121.206 120.570 0.057 0.000 2.226 110 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 110 I C 2.218 178.310 176.117 -0.043 0.000 1.100 110 I CA 1.153 62.371 61.300 -0.136 0.000 1.374 110 I CB -0.355 37.398 38.000 -0.412 0.000 1.057 110 I HN 0.206 nan 8.210 nan 0.000 0.413 111 F N 0.999 120.900 119.950 -0.081 0.000 2.065 111 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 111 F C 2.130 177.732 175.800 -0.331 0.000 1.112 111 F CA 1.713 59.548 58.000 -0.273 0.000 1.212 111 F CB -0.590 38.058 39.000 -0.587 0.000 0.975 111 F HN -0.005 nan 8.300 nan 0.000 0.476 112 W N 0.923 122.213 121.300 -0.017 0.000 2.363 112 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 112 W C 2.466 178.920 176.519 -0.109 0.000 1.212 112 W CA 1.285 58.572 57.345 -0.098 0.000 1.260 112 W CB -0.483 29.011 29.460 0.055 0.000 1.131 112 W HN 0.058 nan 8.180 nan 0.000 0.530 113 E N -0.421 119.872 120.200 0.156 0.000 2.077 113 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 113 E C 2.169 178.808 176.600 0.065 0.000 0.989 113 E CA 2.096 58.573 56.400 0.127 0.000 0.800 113 E CB -0.480 29.322 29.700 0.169 0.000 0.746 113 E HN 0.310 nan 8.360 nan 0.000 0.452 114 T N -0.482 114.048 114.554 -0.040 0.000 2.915 114 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 114 T C 1.717 176.366 174.700 -0.085 0.000 1.071 114 T CA 0.551 62.602 62.100 -0.080 0.000 1.132 114 T CB 0.080 68.754 68.868 -0.322 0.000 0.878 114 T HN -0.104 nan 8.240 nan 0.000 0.479 115 K N 1.960 122.251 120.400 -0.182 0.000 2.007 115 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 115 K C 1.883 178.498 176.600 0.025 0.000 1.047 115 K CA 1.083 57.293 56.287 -0.129 0.000 0.937 115 K CB -0.250 32.137 32.500 -0.188 0.000 0.718 115 K HN 0.492 nan 8.250 nan 0.000 0.438 116 K N 1.293 121.738 120.400 0.075 0.000 2.630 116 K HA 0.150 4.470 4.320 -0.000 0.000 0.204 116 K C 0.644 177.281 176.600 0.062 0.000 1.024 116 K CA -0.227 56.108 56.287 0.080 0.000 1.157 116 K CB 0.043 32.599 32.500 0.093 0.000 0.899 116 K HN 0.051 nan 8.250 nan 0.000 0.501 117 A N 0.000 122.854 122.820 0.056 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.072 52.037 0.058 0.000 0.836 117 A CB 0.000 19.047 19.000 0.078 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486