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_K 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 0.000 175.291 175.328 -0.061 0.000 0.993 1 H CA 0.000 55.853 56.048 -0.325 0.000 1.023 1 H CB 0.000 29.637 29.762 -0.208 0.000 1.292 2 C N -0.223 118.798 119.300 -0.465 0.000 2.799 2 C HA 0.306 4.766 4.460 -0.000 0.000 0.267 2 C C 1.007 175.947 174.990 -0.083 0.000 1.257 2 C CA 0.511 59.375 59.018 -0.257 0.000 1.702 2 C CB -0.082 27.455 27.740 -0.338 0.000 1.934 2 C HN 0.584 nan 8.230 nan 0.000 0.594 3 D N -0.743 119.630 120.400 -0.044 0.000 3.090 3 D HA -0.167 4.473 4.640 -0.000 0.000 0.215 3 D C 0.602 176.906 176.300 0.007 0.000 1.140 3 D CA 0.912 54.929 54.000 0.029 0.000 0.937 3 D CB -1.433 39.401 40.800 0.057 0.000 1.108 3 D HN 0.508 nan 8.370 nan 0.000 0.420 4 L N 0.644 121.848 121.223 -0.031 0.000 2.017 4 L HA 0.165 4.505 4.340 -0.000 0.000 0.208 4 L C -1.004 175.867 176.870 0.001 0.000 1.073 4 L CA 1.553 56.379 54.840 -0.022 0.000 0.745 4 L CB -1.240 40.792 42.059 -0.045 0.000 0.894 4 L HN 0.191 nan 8.230 nan 0.000 0.432 5 P HA 0.156 nan 4.420 nan 0.000 0.278 5 P C 0.317 177.597 177.300 -0.034 0.000 1.258 5 P CA -0.002 63.103 63.100 0.008 0.000 0.811 5 P CB 1.325 33.079 31.700 0.091 0.000 1.063 6 C N -3.038 116.198 119.300 -0.108 0.000 3.019 6 C HA 0.571 5.031 4.460 -0.000 0.000 0.295 6 C C 1.615 176.562 174.990 -0.072 0.000 1.256 6 C CA 0.535 59.485 59.018 -0.114 0.000 1.706 6 C CB -0.902 26.719 27.740 -0.198 0.000 2.153 6 C HN 0.799 nan 8.230 nan 0.000 0.618 7 G N 0.884 109.652 108.800 -0.054 0.000 2.176 7 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 7 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 7 G C -0.099 174.830 174.900 0.049 0.000 0.979 7 G CA 0.315 45.467 45.100 0.087 0.000 0.641 7 G HN 0.926 nan 8.290 nan 0.000 0.530 8 V N 1.162 120.975 119.914 -0.168 0.000 2.350 8 V HA 0.717 4.837 4.120 -0.000 0.000 0.276 8 V C -0.290 175.672 176.094 -0.220 0.000 1.028 8 V CA -0.543 61.712 62.300 -0.074 0.000 0.860 8 V CB 0.544 32.373 31.823 0.008 0.000 0.990 8 V HN 0.277 nan 8.190 nan 0.000 0.453 9 Y N 2.145 122.468 120.300 0.039 0.000 2.562 9 Y HA 0.725 5.275 4.550 -0.000 0.000 0.345 9 Y C -0.308 175.360 175.900 -0.388 0.000 1.045 9 Y CA -1.061 56.944 58.100 -0.158 0.000 1.028 9 Y CB 2.399 40.730 38.460 -0.215 0.000 1.297 9 Y HN 0.550 nan 8.280 nan 0.000 0.463 10 D N 1.780 121.895 120.400 -0.474 0.000 2.521 10 D HA 0.200 4.840 4.640 -0.000 0.000 0.195 10 D C -2.612 173.319 176.300 -0.616 0.000 1.286 10 D CA -1.480 52.136 54.000 -0.639 0.000 0.854 10 D CB 2.499 43.156 40.800 -0.239 0.000 1.723 10 D HN 0.137 nan 8.370 nan 0.000 0.550 11 P HA -0.058 nan 4.420 nan 0.000 0.224 11 P C 1.076 178.236 177.300 -0.233 0.000 1.142 11 P CA 1.035 63.869 63.100 -0.444 0.000 0.778 11 P CB 0.296 31.759 31.700 -0.396 0.000 0.764 12 A N -0.367 122.335 122.820 -0.196 0.000 2.019 12 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 12 A C 2.196 179.671 177.584 -0.181 0.000 1.164 12 A CA 1.394 53.359 52.037 -0.121 0.000 0.644 12 A CB -0.969 17.990 19.000 -0.068 0.000 0.805 12 A HN 0.232 nan 8.150 nan 0.000 0.449 13 Q N -0.700 118.911 119.800 -0.315 0.000 2.084 13 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 13 Q C 2.461 178.253 176.000 -0.346 0.000 0.978 13 Q CA 1.435 56.935 55.803 -0.505 0.000 0.844 13 Q CB -0.354 27.800 28.738 -0.973 0.000 0.898 13 Q HN 0.708 nan 8.270 nan 0.000 0.426 14 A N 1.220 123.932 122.820 -0.182 0.000 1.872 14 A HA -0.180 4.139 4.320 -0.000 0.000 0.214 14 A C 2.052 179.645 177.584 0.015 0.000 1.187 14 A CA 1.266 53.320 52.037 0.028 0.000 0.614 14 A CB -0.511 18.512 19.000 0.038 0.000 0.826 14 A HN 0.205 nan 8.150 nan 0.000 0.442 15 R N -0.126 120.360 120.500 -0.023 0.000 2.083 15 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 15 R C 1.966 178.266 176.300 0.000 0.000 1.137 15 R CA 2.005 58.103 56.100 -0.003 0.000 0.951 15 R CB -0.480 29.816 30.300 -0.007 0.000 0.851 15 R HN 0.570 nan 8.270 nan 0.000 0.434 16 I N 0.932 121.490 120.570 -0.020 0.000 2.264 16 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 16 I C 2.185 178.310 176.117 0.014 0.000 1.111 16 I CA 1.187 62.481 61.300 -0.010 0.000 1.382 16 I CB -0.306 37.675 38.000 -0.031 0.000 1.060 16 I HN 0.221 nan 8.210 nan 0.000 0.418 17 E N 0.975 121.196 120.200 0.034 0.000 2.072 17 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 17 E C 2.369 178.997 176.600 0.048 0.000 0.982 17 E CA 1.335 57.771 56.400 0.060 0.000 0.803 17 E CB -0.262 29.509 29.700 0.120 0.000 0.755 17 E HN 0.485 nan 8.360 nan 0.000 0.453 18 A N 1.314 124.162 122.820 0.046 0.000 2.015 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 18 A C 2.018 179.619 177.584 0.030 0.000 1.163 18 A CA 1.284 53.345 52.037 0.040 0.000 0.646 18 A CB -0.366 18.660 19.000 0.044 0.000 0.806 18 A HN 0.188 nan 8.150 nan 0.000 0.448 19 E N -0.298 119.916 120.200 0.025 0.000 2.072 19 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 19 E C 2.228 178.841 176.600 0.022 0.000 0.985 19 E CA 1.235 57.647 56.400 0.020 0.000 0.801 19 E CB -0.099 29.609 29.700 0.014 0.000 0.750 19 E HN 0.572 nan 8.360 nan 0.000 0.452 20 S N 0.201 115.915 115.700 0.023 0.000 2.382 20 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 20 S C 2.125 176.738 174.600 0.022 0.000 1.027 20 S CA 0.643 58.857 58.200 0.024 0.000 0.991 20 S CB -0.044 63.170 63.200 0.024 0.000 0.823 20 S HN 0.064 nan 8.310 nan 0.000 0.469 21 V N 1.884 121.811 119.914 0.022 0.000 2.287 21 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 21 V C 2.419 178.525 176.094 0.019 0.000 1.053 21 V CA 1.800 64.111 62.300 0.018 0.000 1.027 21 V CB -0.465 31.370 31.823 0.021 0.000 0.646 21 V HN 0.434 nan 8.190 nan 0.000 0.447 22 K N -0.071 120.342 120.400 0.022 0.000 2.097 22 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 22 K C 2.196 178.812 176.600 0.027 0.000 1.050 22 K CA 1.346 57.646 56.287 0.022 0.000 0.938 22 K CB -0.257 32.255 32.500 0.019 0.000 0.718 22 K HN 0.427 nan 8.250 nan 0.000 0.442 23 A N 1.354 124.192 122.820 0.029 0.000 1.933 23 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 23 A C 2.029 179.645 177.584 0.053 0.000 1.175 23 A CA 1.258 53.318 52.037 0.037 0.000 0.628 23 A CB -0.483 18.538 19.000 0.035 0.000 0.814 23 A HN 0.314 nan 8.150 nan 0.000 0.444 24 I N -0.577 120.020 120.570 0.044 0.000 2.252 24 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 24 I C 2.736 178.885 176.117 0.053 0.000 1.102 24 I CA 1.444 62.772 61.300 0.046 0.000 1.385 24 I CB -0.476 37.525 38.000 0.002 0.000 1.064 24 I HN 0.439 nan 8.210 nan 0.000 0.414 25 Q N 0.521 120.343 119.800 0.036 0.000 2.124 25 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 25 Q C 2.046 178.081 176.000 0.057 0.000 0.977 25 Q CA 1.481 57.307 55.803 0.037 0.000 0.850 25 Q CB -0.118 28.635 28.738 0.025 0.000 0.901 25 Q HN 0.560 nan 8.270 nan 0.000 0.429 26 E N 0.773 121.007 120.200 0.057 0.000 2.072 26 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 26 E C 1.866 178.516 176.600 0.083 0.000 0.985 26 E CA 0.776 57.209 56.400 0.056 0.000 0.801 26 E CB 0.098 29.823 29.700 0.042 0.000 0.750 26 E HN 0.222 nan 8.360 nan 0.000 0.452 27 K N 0.241 120.716 120.400 0.125 0.000 2.147 27 K HA -0.082 4.237 4.320 -0.000 0.000 0.205 27 K C 2.080 178.854 176.600 0.291 0.000 1.049 27 K CA 1.076 57.477 56.287 0.191 0.000 0.936 27 K CB -0.072 32.620 32.500 0.319 0.000 0.722 27 K HN 0.152 nan 8.250 nan 0.000 0.446 28 M N 0.130 119.898 119.600 0.280 0.000 2.296 28 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 28 M C 2.230 178.631 176.300 0.168 0.000 1.064 28 M CA 1.229 56.696 55.300 0.279 0.000 1.109 28 M CB -0.158 32.513 32.600 0.118 0.000 1.396 28 M HN 0.171 nan 8.290 nan 0.000 0.430 29 A N -0.103 122.781 122.820 0.106 0.000 2.066 29 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 29 A C 2.146 179.758 177.584 0.046 0.000 1.157 29 A CA 1.544 53.619 52.037 0.063 0.000 0.670 29 A CB -0.499 18.527 19.000 0.044 0.000 0.804 29 A HN 0.477 nan 8.150 nan 0.000 0.453 30 A N -1.140 121.705 122.820 0.042 0.000 2.267 30 A HA 0.265 4.585 4.320 -0.000 0.000 0.213 30 A C 0.583 178.141 177.584 -0.044 0.000 1.192 30 A CA 0.419 52.453 52.037 -0.005 0.000 0.851 30 A CB -0.075 18.911 19.000 -0.024 0.000 0.881 30 A HN 0.405 nan 8.150 nan 0.000 0.494 31 N N 0.537 119.222 118.700 -0.025 0.000 2.533 31 N HA 0.197 4.937 4.740 -0.000 0.000 0.289 31 N C -1.041 174.520 175.510 0.084 0.000 1.103 31 N CA -0.270 52.731 53.050 -0.081 0.000 0.877 31 N CB 1.504 39.724 38.487 -0.444 0.000 1.419 31 N HN 0.136 nan 8.380 nan 0.000 0.517 32 D N 0.969 121.406 120.400 0.063 0.000 2.325 32 D HA 0.030 4.670 4.640 -0.000 0.000 0.225 32 D C -0.153 176.211 176.300 0.106 0.000 1.096 32 D CA -0.229 53.826 54.000 0.092 0.000 0.844 32 D CB -0.247 40.585 40.800 0.053 0.000 0.925 32 D HN 0.495 nan 8.370 nan 0.000 0.513 33 D N 0.354 120.828 120.400 0.125 0.000 2.493 33 D HA -0.083 4.557 4.640 -0.000 0.000 0.240 33 D C 1.332 177.734 176.300 0.170 0.000 1.142 33 D CA -0.364 53.721 54.000 0.143 0.000 0.872 33 D CB 0.716 41.606 40.800 0.151 0.000 1.173 33 D HN -0.025 nan 8.370 nan 0.000 0.467 34 L N 4.917 126.207 121.223 0.113 0.000 1.990 34 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 34 L C 1.586 178.430 176.870 -0.043 0.000 1.072 34 L CA 2.101 56.947 54.840 0.010 0.000 0.755 34 L CB -0.937 41.084 42.059 -0.063 0.000 0.889 34 L HN 0.665 nan 8.230 nan 0.000 0.432 35 H N -2.141 116.973 119.070 0.072 0.000 2.423 35 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 35 H C 1.734 177.111 175.328 0.081 0.000 1.075 35 H CA 2.045 58.130 56.048 0.062 0.000 1.342 35 H CB -0.342 29.458 29.762 0.063 0.000 1.395 35 H HN 0.473 nan 8.280 nan 0.000 0.530 36 F N 1.421 121.432 119.950 0.101 0.000 2.146 36 F HA -0.177 4.349 4.527 -0.000 0.000 0.298 36 F C 2.131 177.948 175.800 0.027 0.000 1.096 36 F CA 1.119 59.153 58.000 0.056 0.000 1.275 36 F CB -0.057 38.969 39.000 0.044 0.000 1.008 36 F HN 0.024 nan 8.300 nan 0.000 0.480 37 Q N 0.627 120.420 119.800 -0.013 0.000 2.135 37 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 37 Q C 2.483 178.384 176.000 -0.165 0.000 0.981 37 Q CA 1.963 57.700 55.803 -0.110 0.000 0.856 37 Q CB -0.482 28.259 28.738 0.005 0.000 0.902 37 Q HN 0.543 nan 8.270 nan 0.000 0.425 38 I N 0.140 120.634 120.570 -0.126 0.000 2.163 38 I HA -0.270 3.899 4.170 -0.000 0.000 0.240 38 I C 2.492 178.532 176.117 -0.130 0.000 1.081 38 I CA 1.059 62.289 61.300 -0.117 0.000 1.353 38 I CB -0.243 37.693 38.000 -0.108 0.000 1.054 38 I HN 0.141 nan 8.210 nan 0.000 0.407 39 R N 0.860 121.274 120.500 -0.143 0.000 2.081 39 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 39 R C 2.453 178.620 176.300 -0.221 0.000 1.131 39 R CA 1.500 57.514 56.100 -0.144 0.000 0.960 39 R CB -0.523 29.714 30.300 -0.104 0.000 0.856 39 R HN 0.364 nan 8.270 nan 0.000 0.436 40 A N 0.506 123.082 122.820 -0.408 0.000 1.902 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 40 A C 2.180 179.636 177.584 -0.215 0.000 1.181 40 A CA 1.884 53.675 52.037 -0.409 0.000 0.623 40 A CB -0.744 17.839 19.000 -0.696 0.000 0.818 40 A HN 0.263 nan 8.150 nan 0.000 0.443 41 T N -0.476 113.970 114.554 -0.180 0.000 2.777 41 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 41 T C 1.884 176.535 174.700 -0.082 0.000 1.040 41 T CA 1.518 63.554 62.100 -0.107 0.000 1.141 41 T CB -0.368 68.448 68.868 -0.088 0.000 0.868 41 T HN 0.145 nan 8.240 nan 0.000 0.444 42 V N 1.425 121.288 119.914 -0.085 0.000 2.343 42 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 42 V C 2.358 178.420 176.094 -0.053 0.000 1.051 42 V CA 1.441 63.705 62.300 -0.060 0.000 1.036 42 V CB -0.528 31.263 31.823 -0.054 0.000 0.654 42 V HN 0.496 nan 8.190 nan 0.000 0.451 43 I N -0.185 120.346 120.570 -0.065 0.000 2.353 43 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 43 I C 2.522 178.617 176.117 -0.037 0.000 1.119 43 I CA 1.562 62.833 61.300 -0.048 0.000 1.417 43 I CB -0.399 37.569 38.000 -0.054 0.000 1.078 43 I HN 0.293 nan 8.210 nan 0.000 0.421 44 K N 1.345 121.716 120.400 -0.048 0.000 2.097 44 K HA -0.253 4.067 4.320 -0.000 0.000 0.205 44 K C 2.028 178.615 176.600 -0.021 0.000 1.050 44 K CA 1.608 57.877 56.287 -0.031 0.000 0.938 44 K CB 0.038 32.516 32.500 -0.038 0.000 0.718 44 K HN 0.066 nan 8.250 nan 0.000 0.442 45 E N 0.860 121.043 120.200 -0.028 0.000 2.058 45 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 45 E C 1.969 178.559 176.600 -0.017 0.000 0.997 45 E CA 1.794 58.181 56.400 -0.022 0.000 0.801 45 E CB 0.050 29.734 29.700 -0.027 0.000 0.746 45 E HN 0.410 nan 8.360 nan 0.000 0.450 46 Q N -0.561 119.228 119.800 -0.019 0.000 2.079 46 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 46 Q C 2.155 178.152 176.000 -0.005 0.000 0.974 46 Q CA 1.150 56.943 55.803 -0.016 0.000 0.840 46 Q CB -0.076 28.652 28.738 -0.016 0.000 0.898 46 Q HN 0.107 nan 8.270 nan 0.000 0.430 47 R N 0.709 121.211 120.500 0.002 0.000 2.075 47 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 47 R C 2.131 178.446 176.300 0.026 0.000 1.126 47 R CA 1.326 57.438 56.100 0.020 0.000 0.963 47 R CB -1.253 29.059 30.300 0.020 0.000 0.858 47 R HN 0.279 nan 8.270 nan 0.000 0.435 48 A N 1.346 124.175 122.820 0.015 0.000 1.933 48 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 48 A C 2.181 179.774 177.584 0.015 0.000 1.175 48 A CA 1.726 53.774 52.037 0.018 0.000 0.628 48 A CB -0.332 18.674 19.000 0.009 0.000 0.814 48 A HN 0.301 nan 8.150 nan 0.000 0.444 49 E N 0.288 120.490 120.200 0.003 0.000 2.072 49 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 49 E C 1.793 178.390 176.600 -0.005 0.000 0.985 49 E CA 1.211 57.608 56.400 -0.005 0.000 0.801 49 E CB -0.418 29.271 29.700 -0.019 0.000 0.750 49 E HN 0.601 nan 8.360 nan 0.000 0.452 50 L N -0.233 120.983 121.223 -0.012 0.000 2.093 50 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 50 L C 2.478 179.324 176.870 -0.041 0.000 1.085 50 L CA 1.019 55.828 54.840 -0.052 0.000 0.755 50 L CB -0.541 41.520 42.059 0.005 0.000 0.904 50 L HN 0.200 nan 8.230 nan 0.000 0.435 51 A N 0.195 123.057 122.820 0.070 0.000 1.930 51 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 51 A C 2.323 179.951 177.584 0.074 0.000 1.175 51 A CA 1.505 53.617 52.037 0.125 0.000 0.627 51 A CB -0.268 18.788 19.000 0.092 0.000 0.815 51 A HN 0.314 nan 8.150 nan 0.000 0.443 52 K N -1.397 119.025 120.400 0.038 0.000 2.097 52 K HA -0.157 4.162 4.320 -0.000 0.000 0.205 52 K C 2.070 178.686 176.600 0.027 0.000 1.050 52 K CA 1.498 57.799 56.287 0.023 0.000 0.938 52 K CB -0.317 32.189 32.500 0.010 0.000 0.718 52 K HN 0.730 nan 8.250 nan 0.000 0.442 53 H N 0.776 119.792 119.070 -0.089 0.000 2.353 53 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 53 H C 1.926 177.206 175.328 -0.079 0.000 1.090 53 H CA 1.794 57.773 56.048 -0.114 0.000 1.327 53 H CB -0.006 29.624 29.762 -0.220 0.000 1.383 53 H HN 0.246 nan 8.280 nan 0.000 0.508 54 H N -0.007 119.011 119.070 -0.086 0.000 2.387 54 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 54 H C 2.577 177.853 175.328 -0.087 0.000 1.090 54 H CA 1.470 57.434 56.048 -0.139 0.000 1.332 54 H CB -0.242 29.482 29.762 -0.062 0.000 1.386 54 H HN 0.374 nan 8.280 nan 0.000 0.516 55 L N 0.354 121.623 121.223 0.076 0.000 2.056 55 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 55 L C 2.160 179.112 176.870 0.137 0.000 1.078 55 L CA 1.018 55.911 54.840 0.088 0.000 0.749 55 L CB -0.273 41.822 42.059 0.060 0.000 0.901 55 L HN 0.103 nan 8.230 nan 0.000 0.433 56 D N -0.147 120.303 120.400 0.083 0.000 2.123 56 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 56 D C 2.304 178.756 176.300 0.254 0.000 0.992 56 D CA 1.092 55.195 54.000 0.171 0.000 0.833 56 D CB -0.169 40.692 40.800 0.102 0.000 0.954 56 D HN 0.085 nan 8.370 nan 0.000 0.455 57 V N 0.887 120.848 119.914 0.078 0.000 2.343 57 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 57 V C 2.618 178.836 176.094 0.206 0.000 1.051 57 V CA 1.030 63.400 62.300 0.116 0.000 1.036 57 V CB -0.382 31.449 31.823 0.014 0.000 0.654 57 V HN 0.201 nan 8.190 nan 0.000 0.451 58 L N -1.596 119.733 121.223 0.177 0.000 2.046 58 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 58 L C 2.308 179.359 176.870 0.301 0.000 1.077 58 L CA 2.147 57.045 54.840 0.096 0.000 0.747 58 L CB -0.516 41.551 42.059 0.014 0.000 0.896 58 L HN 0.544 nan 8.230 nan 0.000 0.432 59 W N 0.907 122.382 121.300 0.291 0.000 2.379 59 W HA -0.236 4.424 4.660 -0.000 0.000 0.307 59 W C 2.909 179.666 176.519 0.397 0.000 1.200 59 W CA 1.914 59.530 57.345 0.451 0.000 1.297 59 W CB -0.206 29.445 29.460 0.319 0.000 1.140 59 W HN 0.226 nan 8.180 nan 0.000 0.507 60 S N -1.014 114.859 115.700 0.289 0.000 2.406 60 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 60 S C 1.296 175.915 174.600 0.033 0.000 1.030 60 S CA 1.408 59.620 58.200 0.020 0.000 0.958 60 S CB -0.422 62.884 63.200 0.175 0.000 0.811 60 S HN 0.177 nan 8.310 nan 0.000 0.489 61 D N -0.358 120.102 120.400 0.099 0.000 2.338 61 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 61 D C 1.547 177.793 176.300 -0.090 0.000 0.967 61 D CA 0.674 54.727 54.000 0.088 0.000 0.896 61 D CB -0.431 40.533 40.800 0.272 0.000 1.028 61 D HN 0.471 nan 8.370 nan 0.000 0.493 62 Y N 0.612 120.644 120.300 -0.446 0.000 2.177 62 Y HA 0.117 4.667 4.550 -0.000 0.000 0.291 62 Y C 0.180 175.783 175.900 -0.494 0.000 1.117 62 Y CA 0.426 58.025 58.100 -0.835 0.000 1.114 62 Y CB -0.199 37.471 38.460 -1.317 0.000 1.017 62 Y HN -0.287 nan 8.280 nan 0.000 0.505 63 F N 3.322 123.090 119.950 -0.303 0.000 2.538 63 F HA 0.179 4.706 4.527 -0.000 0.000 0.371 63 F C 0.322 175.933 175.800 -0.315 0.000 1.087 63 F CA -0.110 57.640 58.000 -0.417 0.000 1.250 63 F CB 0.242 38.922 39.000 -0.533 0.000 1.110 63 F HN -0.062 nan 8.300 nan 0.000 0.570 64 K N 4.675 125.088 120.400 0.022 0.000 2.238 64 K HA 0.358 4.678 4.320 -0.000 0.000 0.239 64 K C -1.871 174.644 176.600 -0.141 0.000 0.987 64 K CA -1.963 54.250 56.287 -0.124 0.000 0.857 64 K CB 0.883 33.220 32.500 -0.270 0.000 1.154 64 K HN 0.083 nan 8.250 nan 0.000 0.439 65 P HA -0.163 nan 4.420 nan 0.000 0.218 65 P C -1.547 175.756 177.300 0.006 0.000 1.154 65 P CA 1.875 65.059 63.100 0.140 0.000 0.872 65 P CB -0.548 31.189 31.700 0.061 0.000 0.790 66 P HA -0.174 nan 4.420 nan 0.000 0.215 66 P C 1.176 178.381 177.300 -0.159 0.000 1.153 66 P CA 1.561 64.544 63.100 -0.195 0.000 0.853 66 P CB -0.496 31.015 31.700 -0.314 0.000 0.788 67 H N -2.380 116.613 119.070 -0.130 0.000 2.353 67 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 67 H C 1.558 176.791 175.328 -0.160 0.000 1.090 67 H CA 0.926 56.892 56.048 -0.138 0.000 1.327 67 H CB -0.694 28.906 29.762 -0.270 0.000 1.383 67 H HN 0.085 nan 8.280 nan 0.000 0.508 68 F N 1.070 121.045 119.950 0.043 0.000 2.365 68 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 68 F C 2.147 177.940 175.800 -0.012 0.000 1.090 68 F CA 0.732 58.681 58.000 -0.086 0.000 1.408 68 F CB -0.012 38.870 39.000 -0.198 0.000 1.060 68 F HN 0.178 nan 8.300 nan 0.000 0.534 69 E N -0.372 119.910 120.200 0.137 0.000 2.086 69 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 69 E C 2.354 178.951 176.600 -0.005 0.000 0.975 69 E CA 1.014 57.453 56.400 0.065 0.000 0.813 69 E CB -0.604 29.112 29.700 0.026 0.000 0.768 69 E HN 0.222 nan 8.360 nan 0.000 0.457 70 S N 0.190 115.861 115.700 -0.050 0.000 2.402 70 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 70 S C 0.232 174.550 174.600 -0.470 0.000 1.021 70 S CA 0.919 58.960 58.200 -0.265 0.000 0.974 70 S CB -0.156 62.863 63.200 -0.302 0.000 0.800 70 S HN 0.221 nan 8.310 nan 0.000 0.484 71 Y N 0.215 120.509 120.300 -0.009 0.000 2.749 71 Y HA 0.382 4.932 4.550 -0.000 0.000 0.343 71 Y C -2.370 173.540 175.900 0.016 0.000 1.015 71 Y CA -2.492 55.599 58.100 -0.014 0.000 1.270 71 Y CB 0.789 39.208 38.460 -0.069 0.000 1.097 71 Y HN 0.050 nan 8.280 nan 0.000 0.571 72 P HA -0.143 nan 4.420 nan 0.000 0.223 72 P C 0.929 178.313 177.300 0.140 0.000 1.144 72 P CA 1.413 64.588 63.100 0.124 0.000 0.783 72 P CB 0.502 32.249 31.700 0.078 0.000 0.771 73 E N -1.532 118.751 120.200 0.139 0.000 2.472 73 E HA 0.057 4.407 4.350 -0.000 0.000 0.196 73 E C 1.625 178.292 176.600 0.112 0.000 1.033 73 E CA -0.097 56.375 56.400 0.121 0.000 0.886 73 E CB -0.496 29.268 29.700 0.106 0.000 0.944 73 E HN 0.189 nan 8.360 nan 0.000 0.492 74 L N 1.480 122.764 121.223 0.102 0.000 2.013 74 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 74 L C 2.124 179.073 176.870 0.131 0.000 1.073 74 L CA 1.888 56.741 54.840 0.022 0.000 0.753 74 L CB -0.557 41.417 42.059 -0.141 0.000 0.890 74 L HN 0.162 nan 8.230 nan 0.000 0.432 75 H N -0.910 118.303 119.070 0.238 0.000 2.289 75 H HA -0.145 4.411 4.556 -0.000 0.000 0.296 75 H C 2.128 177.466 175.328 0.018 0.000 1.091 75 H CA 2.136 58.294 56.048 0.183 0.000 1.274 75 H CB -0.750 29.064 29.762 0.086 0.000 1.364 75 H HN 0.370 nan 8.280 nan 0.000 0.490 76 T N 1.741 116.381 114.554 0.142 0.000 2.788 76 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 76 T C 2.242 176.907 174.700 -0.060 0.000 1.044 76 T CA 1.041 63.152 62.100 0.018 0.000 1.139 76 T CB -0.457 68.430 68.868 0.032 0.000 0.867 76 T HN 0.083 nan 8.240 nan 0.000 0.454 77 L N 1.386 122.595 121.223 -0.024 0.000 1.994 77 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 77 L C 2.425 179.200 176.870 -0.159 0.000 1.071 77 L CA 1.628 56.423 54.840 -0.075 0.000 0.745 77 L CB -0.754 41.313 42.059 0.014 0.000 0.892 77 L HN 0.076 nan 8.230 nan 0.000 0.431 78 V N 0.289 120.156 119.914 -0.078 0.000 2.343 78 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 78 V C 2.518 178.472 176.094 -0.233 0.000 1.051 78 V CA 2.000 64.238 62.300 -0.104 0.000 1.036 78 V CB -1.061 30.752 31.823 -0.017 0.000 0.654 78 V HN 0.626 nan 8.190 nan 0.000 0.451 79 N N 0.238 118.778 118.700 -0.266 0.000 2.120 79 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 79 N C 1.861 177.205 175.510 -0.277 0.000 1.024 79 N CA 1.680 54.555 53.050 -0.292 0.000 0.852 79 N CB 0.066 38.402 38.487 -0.253 0.000 1.003 79 N HN 0.627 nan 8.380 nan 0.000 0.424 80 E N 0.332 120.323 120.200 -0.349 0.000 2.106 80 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 80 E C 2.028 178.261 176.600 -0.612 0.000 0.984 80 E CA 0.859 56.963 56.400 -0.492 0.000 0.806 80 E CB -0.085 29.191 29.700 -0.707 0.000 0.750 80 E HN 0.400 nan 8.360 nan 0.000 0.458 81 A N 1.402 123.861 122.820 -0.601 0.000 1.877 81 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 81 A C 2.590 180.103 177.584 -0.118 0.000 1.186 81 A CA 1.846 53.705 52.037 -0.296 0.000 0.620 81 A CB -0.972 17.961 19.000 -0.112 0.000 0.822 81 A HN 0.234 nan 8.150 nan 0.000 0.443 82 V N -2.129 117.701 119.914 -0.140 0.000 2.427 82 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 82 V C 2.007 178.053 176.094 -0.079 0.000 1.051 82 V CA 2.270 64.515 62.300 -0.092 0.000 1.048 82 V CB -0.903 30.847 31.823 -0.122 0.000 0.666 82 V HN 0.484 nan 8.190 nan 0.000 0.456 83 K N 1.060 121.393 120.400 -0.110 0.000 2.148 83 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 83 K C 2.409 178.993 176.600 -0.027 0.000 1.050 83 K CA 1.369 57.611 56.287 -0.074 0.000 0.942 83 K CB -0.456 31.988 32.500 -0.092 0.000 0.724 83 K HN 0.585 nan 8.250 nan 0.000 0.446 84 A N 1.204 124.021 122.820 -0.006 0.000 1.969 84 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 84 A C 2.040 179.659 177.584 0.058 0.000 1.169 84 A CA 1.127 53.213 52.037 0.081 0.000 0.635 84 A CB -0.467 18.675 19.000 0.236 0.000 0.810 84 A HN 0.152 nan 8.150 nan 0.000 0.445 85 L N -0.672 120.571 121.223 0.035 0.000 2.093 85 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 85 L C 2.780 179.657 176.870 0.012 0.000 1.085 85 L CA 1.285 56.141 54.840 0.027 0.000 0.755 85 L CB -0.304 41.768 42.059 0.021 0.000 0.904 85 L HN 0.304 nan 8.230 nan 0.000 0.435 86 S N -0.152 115.547 115.700 -0.001 0.000 2.382 86 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 86 S C 2.158 176.757 174.600 -0.001 0.000 1.027 86 S CA 1.147 59.343 58.200 -0.007 0.000 0.991 86 S CB -0.199 62.989 63.200 -0.019 0.000 0.823 86 S HN 0.500 nan 8.310 nan 0.000 0.469 87 A N 1.487 124.311 122.820 0.007 0.000 1.898 87 A HA 0.191 4.511 4.320 -0.000 0.000 0.216 87 A C 2.340 179.932 177.584 0.013 0.000 1.181 87 A CA 1.517 53.561 52.037 0.012 0.000 0.620 87 A CB -0.995 18.020 19.000 0.024 0.000 0.819 87 A HN 0.501 nan 8.150 nan 0.000 0.442 88 A N -0.124 122.707 122.820 0.018 0.000 1.972 88 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 88 A C 2.079 179.666 177.584 0.006 0.000 1.169 88 A CA 1.794 53.840 52.037 0.016 0.000 0.635 88 A CB -0.409 18.605 19.000 0.023 0.000 0.810 88 A HN 0.546 nan 8.150 nan 0.000 0.446 89 K N -0.466 119.935 120.400 0.002 0.000 2.057 89 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 89 K C 1.566 178.160 176.600 -0.009 0.000 1.049 89 K CA 1.188 57.471 56.287 -0.006 0.000 0.931 89 K CB -0.226 32.269 32.500 -0.009 0.000 0.714 89 K HN 0.412 nan 8.250 nan 0.000 0.440 90 A N 0.854 123.670 122.820 -0.006 0.000 2.476 90 A HA 0.124 4.444 4.320 -0.000 0.000 0.263 90 A C 0.102 177.683 177.584 -0.004 0.000 1.342 90 A CA -0.099 51.934 52.037 -0.007 0.000 0.926 90 A CB 0.157 19.153 19.000 -0.006 0.000 1.019 90 A HN 0.101 nan 8.150 nan 0.000 0.515 91 S N -1.453 114.245 115.700 -0.002 0.000 2.541 91 S HA 0.464 4.933 4.470 -0.000 0.000 0.271 91 S C 0.644 175.245 174.600 0.002 0.000 1.133 91 S CA 0.352 58.553 58.200 0.001 0.000 0.876 91 S CB 1.375 64.579 63.200 0.007 0.000 1.105 91 S HN 0.600 nan 8.310 nan 0.000 0.470 92 T N -0.608 113.949 114.554 0.005 0.000 3.054 92 T HA 0.244 4.594 4.350 -0.000 0.000 0.255 92 T C 0.064 174.774 174.700 0.017 0.000 1.035 92 T CA -0.091 62.015 62.100 0.010 0.000 0.941 92 T CB -0.165 68.711 68.868 0.014 0.000 1.026 92 T HN 0.479 nan 8.240 nan 0.000 0.533 93 D N 2.893 123.301 120.400 0.014 0.000 2.338 93 D HA 0.249 4.889 4.640 -0.000 0.000 0.255 93 D C -1.679 174.630 176.300 0.014 0.000 1.237 93 D CA -2.522 51.486 54.000 0.014 0.000 0.883 93 D CB 1.723 42.530 40.800 0.011 0.000 1.087 93 D HN 0.005 nan 8.370 nan 0.000 0.485 94 P HA -0.170 nan 4.420 nan 0.000 0.219 94 P C 0.894 178.200 177.300 0.011 0.000 1.144 94 P CA 1.339 64.448 63.100 0.016 0.000 0.806 94 P CB 0.217 31.927 31.700 0.017 0.000 0.771 95 A N -0.405 122.420 122.820 0.008 0.000 1.933 95 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 95 A C 2.280 179.866 177.584 0.004 0.000 1.175 95 A CA 2.457 54.495 52.037 0.002 0.000 0.628 95 A CB -1.913 17.088 19.000 0.001 0.000 0.814 95 A HN 0.352 nan 8.150 nan 0.000 0.444 96 T N -2.774 111.787 114.554 0.011 0.000 2.821 96 T HA 0.031 4.381 4.350 -0.000 0.000 0.267 96 T C 1.903 176.617 174.700 0.024 0.000 1.046 96 T CA 1.587 63.698 62.100 0.020 0.000 1.139 96 T CB -0.876 68.005 68.868 0.021 0.000 0.871 96 T HN 0.393 nan 8.240 nan 0.000 0.454 97 G N 0.980 109.792 108.800 0.020 0.000 2.418 97 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 97 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 97 G C 1.646 176.558 174.900 0.019 0.000 1.158 97 G CA 0.971 46.085 45.100 0.022 0.000 0.771 97 G HN 0.556 nan 8.290 nan 0.000 0.545 98 Q N 0.755 120.559 119.800 0.007 0.000 2.124 98 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 98 Q C 2.334 178.321 176.000 -0.023 0.000 0.977 98 Q CA 1.898 57.697 55.803 -0.005 0.000 0.850 98 Q CB -0.359 28.373 28.738 -0.011 0.000 0.901 98 Q HN 0.541 nan 8.270 nan 0.000 0.429 99 K N -0.776 119.609 120.400 -0.025 0.000 2.057 99 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 99 K C 1.864 178.446 176.600 -0.029 0.000 1.049 99 K CA 1.289 57.535 56.287 -0.069 0.000 0.931 99 K CB -0.322 32.160 32.500 -0.029 0.000 0.714 99 K HN 0.259 nan 8.250 nan 0.000 0.440 100 A N 1.371 124.231 122.820 0.067 0.000 1.877 100 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 100 A C 2.125 179.771 177.584 0.103 0.000 1.186 100 A CA 1.292 53.413 52.037 0.141 0.000 0.620 100 A CB -0.650 18.409 19.000 0.099 0.000 0.822 100 A HN 0.336 nan 8.150 nan 0.000 0.443 101 L N -0.419 120.832 121.223 0.046 0.000 2.079 101 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 101 L C 2.075 178.957 176.870 0.019 0.000 1.081 101 L CA 1.461 56.321 54.840 0.033 0.000 0.752 101 L CB -0.638 41.431 42.059 0.016 0.000 0.896 101 L HN 0.338 nan 8.230 nan 0.000 0.433 102 D N -0.849 119.529 120.400 -0.036 0.000 2.097 102 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 102 D C 2.069 178.339 176.300 -0.051 0.000 0.989 102 D CA 1.426 55.371 54.000 -0.092 0.000 0.827 102 D CB -0.232 40.439 40.800 -0.215 0.000 0.966 102 D HN 0.256 nan 8.370 nan 0.000 0.456 103 Y N 0.876 121.187 120.300 0.018 0.000 2.224 103 Y HA -0.039 4.511 4.550 -0.000 0.000 0.289 103 Y C 2.419 178.334 175.900 0.025 0.000 1.146 103 Y CA 0.318 58.430 58.100 0.020 0.000 1.182 103 Y CB -0.507 37.961 38.460 0.014 0.000 0.983 103 Y HN -0.005 nan 8.280 nan 0.000 0.524 104 I N -0.775 119.904 120.570 0.181 0.000 2.286 104 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 104 I C 2.541 178.713 176.117 0.093 0.000 1.115 104 I CA 1.098 62.465 61.300 0.112 0.000 1.392 104 I CB -0.592 37.454 38.000 0.077 0.000 1.065 104 I HN 0.162 nan 8.210 nan 0.000 0.418 105 A N 0.255 123.124 122.820 0.081 0.000 1.902 105 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 105 A C 2.261 179.901 177.584 0.094 0.000 1.181 105 A CA 1.603 53.685 52.037 0.075 0.000 0.623 105 A CB -0.617 18.411 19.000 0.046 0.000 0.818 105 A HN 0.459 nan 8.150 nan 0.000 0.443 106 Q N -0.716 119.142 119.800 0.097 0.000 2.124 106 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 106 Q C 1.991 178.050 176.000 0.099 0.000 0.977 106 Q CA 1.482 57.346 55.803 0.102 0.000 0.850 106 Q CB -0.277 28.537 28.738 0.127 0.000 0.901 106 Q HN 0.761 nan 8.270 nan 0.000 0.429 107 I N 0.671 121.308 120.570 0.111 0.000 2.439 107 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 107 I C 2.213 178.416 176.117 0.143 0.000 1.139 107 I CA 0.874 62.242 61.300 0.112 0.000 1.438 107 I CB -0.260 37.816 38.000 0.127 0.000 1.085 107 I HN 0.260 nan 8.210 nan 0.000 0.427 108 D N 1.439 121.919 120.400 0.133 0.000 2.144 108 D HA -0.238 4.402 4.640 -0.000 0.000 0.199 108 D C 2.120 178.620 176.300 0.332 0.000 0.984 108 D CA 1.209 55.325 54.000 0.194 0.000 0.834 108 D CB 0.193 41.113 40.800 0.199 0.000 0.955 108 D HN 0.271 nan 8.370 nan 0.000 0.465 109 K N 0.486 121.025 120.400 0.231 0.000 2.002 109 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 109 K C 2.502 179.202 176.600 0.167 0.000 1.048 109 K CA 0.958 57.374 56.287 0.215 0.000 0.930 109 K CB -0.130 32.451 32.500 0.134 0.000 0.714 109 K HN 0.140 nan 8.250 nan 0.000 0.438 110 I N 0.671 121.271 120.570 0.050 0.000 2.226 110 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 110 I C 2.288 178.375 176.117 -0.050 0.000 1.100 110 I CA 1.086 62.290 61.300 -0.160 0.000 1.374 110 I CB -0.348 37.400 38.000 -0.421 0.000 1.057 110 I HN 0.207 nan 8.210 nan 0.000 0.413 111 F N 1.025 120.937 119.950 -0.063 0.000 2.069 111 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 111 F C 2.035 177.630 175.800 -0.342 0.000 1.113 111 F CA 1.687 59.532 58.000 -0.258 0.000 1.214 111 F CB -0.563 38.111 39.000 -0.543 0.000 0.978 111 F HN -0.013 nan 8.300 nan 0.000 0.474 112 W N 0.850 122.146 121.300 -0.007 0.000 2.519 112 W HA -0.023 4.637 4.660 -0.000 0.000 0.266 112 W C 2.326 178.789 176.519 -0.094 0.000 1.253 112 W CA 0.909 58.197 57.345 -0.096 0.000 1.274 112 W CB -0.356 29.140 29.460 0.060 0.000 1.114 112 W HN 0.083 nan 8.180 nan 0.000 0.596 113 E N -0.423 119.856 120.200 0.133 0.000 2.106 113 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 113 E C 2.244 178.896 176.600 0.088 0.000 0.984 113 E CA 1.821 58.301 56.400 0.134 0.000 0.806 113 E CB -0.245 29.565 29.700 0.183 0.000 0.750 113 E HN 0.247 nan 8.360 nan 0.000 0.458 114 T N -0.951 113.590 114.554 -0.021 0.000 3.055 114 T HA 0.020 4.370 4.350 -0.000 0.000 0.265 114 T C 1.596 176.248 174.700 -0.081 0.000 1.111 114 T CA 0.388 62.473 62.100 -0.025 0.000 1.118 114 T CB 0.141 68.895 68.868 -0.190 0.000 0.909 114 T HN -0.110 nan 8.240 nan 0.000 0.501 115 K N 1.243 121.540 120.400 -0.172 0.000 2.262 115 K HA 0.198 4.518 4.320 -0.000 0.000 0.200 115 K C 2.156 178.780 176.600 0.039 0.000 1.049 115 K CA 0.524 56.737 56.287 -0.123 0.000 0.979 115 K CB 0.030 32.404 32.500 -0.210 0.000 0.773 115 K HN 0.455 nan 8.250 nan 0.000 0.474 116 K N 1.028 121.474 120.400 0.076 0.000 2.021 116 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 116 K C 1.384 178.021 176.600 0.061 0.000 1.047 116 K CA 0.655 56.993 56.287 0.084 0.000 0.943 116 K CB -0.133 32.422 32.500 0.092 0.000 0.725 116 K HN 0.026 nan 8.250 nan 0.000 0.439 117 A N 0.000 122.858 122.820 0.063 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.070 52.037 0.055 0.000 0.836 117 A CB 0.000 19.042 19.000 0.070 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486