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 1q0f_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 0.000 175.269 175.328 -0.099 0.000 0.993 1 H CA 0.000 55.777 56.048 -0.452 0.000 1.023 1 H CB 0.000 29.586 29.762 -0.293 0.000 1.292 2 C N 0.141 119.187 119.300 -0.423 0.000 2.791 2 C HA 0.336 4.796 4.460 -0.000 0.000 0.270 2 C C 0.907 175.851 174.990 -0.078 0.000 1.257 2 C CA 0.437 59.319 59.018 -0.227 0.000 1.699 2 C CB -0.214 27.337 27.740 -0.314 0.000 1.904 2 C HN 0.544 nan 8.230 nan 0.000 0.603 3 D N -0.716 119.660 120.400 -0.040 0.000 3.090 3 D HA -0.166 4.474 4.640 -0.000 0.000 0.215 3 D C 0.632 176.933 176.300 0.001 0.000 1.140 3 D CA 0.927 54.941 54.000 0.022 0.000 0.937 3 D CB -1.329 39.499 40.800 0.048 0.000 1.108 3 D HN 0.527 nan 8.370 nan 0.000 0.420 4 L N 0.720 121.922 121.223 -0.035 0.000 2.027 4 L HA 0.141 4.481 4.340 -0.000 0.000 0.206 4 L C -1.027 175.840 176.870 -0.005 0.000 1.074 4 L CA 1.490 56.315 54.840 -0.026 0.000 0.745 4 L CB -1.178 40.852 42.059 -0.048 0.000 0.898 4 L HN 0.154 nan 8.230 nan 0.000 0.433 5 P HA 0.146 nan 4.420 nan 0.000 0.281 5 P C 0.342 177.623 177.300 -0.033 0.000 1.249 5 P CA -0.103 62.997 63.100 0.000 0.000 0.810 5 P CB 1.346 33.083 31.700 0.061 0.000 1.008 6 C N -1.827 117.416 119.300 -0.095 0.000 2.865 6 C HA 0.536 4.996 4.460 -0.000 0.000 0.280 6 C C 1.566 176.521 174.990 -0.058 0.000 1.255 6 C CA 0.424 59.381 59.018 -0.101 0.000 1.705 6 C CB -1.110 26.518 27.740 -0.186 0.000 2.080 6 C HN 0.809 nan 8.230 nan 0.000 0.591 7 G N 0.886 109.665 108.800 -0.036 0.000 2.148 7 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.254 7 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.254 7 G C -0.152 174.792 174.900 0.074 0.000 0.981 7 G CA 0.374 45.527 45.100 0.087 0.000 0.670 7 G HN 0.961 nan 8.290 nan 0.000 0.528 8 V N 0.621 120.473 119.914 -0.104 0.000 2.378 8 V HA 0.744 4.864 4.120 -0.000 0.000 0.288 8 V C -0.384 175.628 176.094 -0.138 0.000 1.016 8 V CA -0.747 61.546 62.300 -0.013 0.000 0.840 8 V CB 0.904 32.756 31.823 0.048 0.000 0.994 8 V HN 0.285 nan 8.190 nan 0.000 0.431 9 Y N 2.080 122.415 120.300 0.057 0.000 2.562 9 Y HA 0.739 5.289 4.550 -0.000 0.000 0.345 9 Y C -0.408 175.267 175.900 -0.376 0.000 1.045 9 Y CA -1.005 57.006 58.100 -0.148 0.000 1.028 9 Y CB 2.431 40.771 38.460 -0.200 0.000 1.297 9 Y HN 0.540 nan 8.280 nan 0.000 0.463 10 D N 1.453 121.579 120.400 -0.457 0.000 2.614 10 D HA 0.232 4.872 4.640 -0.000 0.000 0.203 10 D C -2.578 173.357 176.300 -0.608 0.000 1.312 10 D CA -1.623 52.020 54.000 -0.594 0.000 0.889 10 D CB 2.507 43.181 40.800 -0.210 0.000 1.615 10 D HN 0.111 nan 8.370 nan 0.000 0.567 11 P HA -0.041 nan 4.420 nan 0.000 0.223 11 P C 1.106 178.260 177.300 -0.244 0.000 1.144 11 P CA 1.061 63.881 63.100 -0.467 0.000 0.783 11 P CB 0.303 31.742 31.700 -0.436 0.000 0.771 12 A N -0.185 122.516 122.820 -0.198 0.000 1.986 12 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 12 A C 2.178 179.662 177.584 -0.166 0.000 1.171 12 A CA 1.603 53.570 52.037 -0.117 0.000 0.640 12 A CB -1.067 17.891 19.000 -0.070 0.000 0.811 12 A HN 0.255 nan 8.150 nan 0.000 0.451 13 Q N -0.757 118.866 119.800 -0.295 0.000 2.084 13 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 13 Q C 2.457 178.299 176.000 -0.264 0.000 0.978 13 Q CA 1.429 56.967 55.803 -0.443 0.000 0.844 13 Q CB -0.381 27.799 28.738 -0.929 0.000 0.898 13 Q HN 0.704 nan 8.270 nan 0.000 0.426 14 A N 1.291 124.024 122.820 -0.146 0.000 1.898 14 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 14 A C 2.061 179.667 177.584 0.037 0.000 1.181 14 A CA 1.315 53.389 52.037 0.061 0.000 0.620 14 A CB -0.486 18.546 19.000 0.052 0.000 0.819 14 A HN 0.215 nan 8.150 nan 0.000 0.442 15 R N -0.193 120.300 120.500 -0.011 0.000 2.083 15 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 15 R C 1.957 178.264 176.300 0.010 0.000 1.137 15 R CA 1.930 58.033 56.100 0.005 0.000 0.951 15 R CB -0.457 29.840 30.300 -0.005 0.000 0.851 15 R HN 0.537 nan 8.270 nan 0.000 0.434 16 I N 1.103 121.669 120.570 -0.006 0.000 2.208 16 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 16 I C 2.268 178.402 176.117 0.028 0.000 1.097 16 I CA 1.272 62.573 61.300 0.003 0.000 1.363 16 I CB -0.281 37.710 38.000 -0.015 0.000 1.051 16 I HN 0.205 nan 8.210 nan 0.000 0.413 17 E N 0.875 121.108 120.200 0.054 0.000 2.106 17 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 17 E C 2.360 178.993 176.600 0.055 0.000 0.984 17 E CA 1.405 57.848 56.400 0.072 0.000 0.806 17 E CB -0.340 29.436 29.700 0.127 0.000 0.750 17 E HN 0.514 nan 8.360 nan 0.000 0.458 18 A N 1.357 124.209 122.820 0.054 0.000 1.969 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 18 A C 2.004 179.609 177.584 0.035 0.000 1.169 18 A CA 1.279 53.343 52.037 0.045 0.000 0.635 18 A CB -0.361 18.669 19.000 0.049 0.000 0.810 18 A HN 0.202 nan 8.150 nan 0.000 0.445 19 E N -0.095 120.123 120.200 0.030 0.000 2.106 19 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 19 E C 2.246 178.862 176.600 0.027 0.000 0.984 19 E CA 1.260 57.674 56.400 0.025 0.000 0.806 19 E CB -0.139 29.572 29.700 0.019 0.000 0.750 19 E HN 0.584 nan 8.360 nan 0.000 0.458 20 S N 0.551 116.269 115.700 0.029 0.000 2.368 20 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 20 S C 2.243 176.861 174.600 0.029 0.000 1.030 20 S CA 0.842 59.060 58.200 0.030 0.000 0.999 20 S CB -0.194 63.024 63.200 0.030 0.000 0.844 20 S HN 0.057 nan 8.310 nan 0.000 0.459 21 V N 2.129 122.059 119.914 0.028 0.000 2.282 21 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 21 V C 2.452 178.562 176.094 0.027 0.000 1.057 21 V CA 1.986 64.300 62.300 0.024 0.000 1.032 21 V CB -0.540 31.298 31.823 0.026 0.000 0.645 21 V HN 0.448 nan 8.190 nan 0.000 0.447 22 K N -0.121 120.296 120.400 0.028 0.000 2.057 22 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 22 K C 2.217 178.837 176.600 0.033 0.000 1.049 22 K CA 1.451 57.755 56.287 0.028 0.000 0.931 22 K CB -0.311 32.203 32.500 0.023 0.000 0.714 22 K HN 0.433 nan 8.250 nan 0.000 0.440 23 A N 1.368 124.209 122.820 0.035 0.000 1.902 23 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 23 A C 2.058 179.679 177.584 0.062 0.000 1.181 23 A CA 1.425 53.488 52.037 0.043 0.000 0.623 23 A CB -0.546 18.478 19.000 0.040 0.000 0.818 23 A HN 0.338 nan 8.150 nan 0.000 0.443 24 I N -0.580 120.026 120.570 0.059 0.000 2.226 24 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 24 I C 2.777 178.945 176.117 0.085 0.000 1.100 24 I CA 1.500 62.846 61.300 0.076 0.000 1.374 24 I CB -0.424 37.594 38.000 0.029 0.000 1.057 24 I HN 0.449 nan 8.210 nan 0.000 0.413 25 Q N 0.471 120.305 119.800 0.056 0.000 2.124 25 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 25 Q C 2.078 178.118 176.000 0.066 0.000 0.977 25 Q CA 1.483 57.318 55.803 0.053 0.000 0.850 25 Q CB -0.120 28.639 28.738 0.035 0.000 0.901 25 Q HN 0.558 nan 8.270 nan 0.000 0.429 26 E N 0.805 121.040 120.200 0.060 0.000 2.110 26 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 26 E C 1.865 178.506 176.600 0.067 0.000 0.988 26 E CA 0.875 57.306 56.400 0.051 0.000 0.804 26 E CB 0.041 29.763 29.700 0.037 0.000 0.745 26 E HN 0.245 nan 8.360 nan 0.000 0.458 27 K N 0.297 120.763 120.400 0.109 0.000 2.097 27 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 27 K C 2.078 178.797 176.600 0.199 0.000 1.050 27 K CA 1.064 57.431 56.287 0.134 0.000 0.938 27 K CB -0.031 32.620 32.500 0.252 0.000 0.718 27 K HN 0.118 nan 8.250 nan 0.000 0.442 28 M N 0.164 119.929 119.600 0.275 0.000 2.374 28 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 28 M C 2.201 178.589 176.300 0.147 0.000 1.067 28 M CA 1.093 56.567 55.300 0.291 0.000 1.103 28 M CB -0.159 32.542 32.600 0.168 0.000 1.402 28 M HN 0.166 nan 8.290 nan 0.000 0.444 29 A N 0.016 122.890 122.820 0.090 0.000 2.066 29 A HA 0.158 4.477 4.320 -0.000 0.000 0.218 29 A C 2.218 179.820 177.584 0.029 0.000 1.157 29 A CA 1.635 53.702 52.037 0.050 0.000 0.670 29 A CB -0.413 18.608 19.000 0.035 0.000 0.804 29 A HN 0.477 nan 8.150 nan 0.000 0.453 30 A N -1.071 121.758 122.820 0.014 0.000 2.055 30 A HA 0.189 4.509 4.320 -0.000 0.000 0.205 30 A C 0.889 178.436 177.584 -0.062 0.000 1.235 30 A CA 0.175 52.196 52.037 -0.026 0.000 0.822 30 A CB -0.013 18.961 19.000 -0.043 0.000 0.903 30 A HN 0.368 nan 8.150 nan 0.000 0.473 31 N N 1.459 120.097 118.700 -0.104 0.000 2.457 31 N HA 0.226 4.966 4.740 -0.000 0.000 0.250 31 N C -1.037 174.479 175.510 0.009 0.000 0.982 31 N CA 0.053 52.983 53.050 -0.200 0.000 0.941 31 N CB 1.198 39.236 38.487 -0.749 0.000 1.120 31 N HN 0.347 nan 8.380 nan 0.000 0.505 32 D N 0.719 121.132 120.400 0.021 0.000 2.368 32 D HA 0.030 4.670 4.640 -0.000 0.000 0.218 32 D C -0.103 176.250 176.300 0.087 0.000 1.112 32 D CA -0.384 53.658 54.000 0.070 0.000 0.834 32 D CB -0.093 40.728 40.800 0.035 0.000 0.953 32 D HN 0.447 nan 8.370 nan 0.000 0.505 33 D N 0.163 120.628 120.400 0.109 0.000 2.417 33 D HA -0.030 4.610 4.640 -0.000 0.000 0.250 33 D C 1.272 177.663 176.300 0.152 0.000 1.166 33 D CA -0.437 53.641 54.000 0.130 0.000 0.881 33 D CB 0.775 41.664 40.800 0.149 0.000 1.164 33 D HN -0.024 nan 8.370 nan 0.000 0.467 34 L N 4.837 126.096 121.223 0.061 0.000 1.997 34 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 34 L C 1.547 178.351 176.870 -0.110 0.000 1.074 34 L CA 2.119 56.920 54.840 -0.065 0.000 0.763 34 L CB -0.983 40.960 42.059 -0.193 0.000 0.890 34 L HN 0.696 nan 8.230 nan 0.000 0.434 35 H N -2.195 116.916 119.070 0.069 0.000 2.387 35 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 35 H C 1.775 177.136 175.328 0.056 0.000 1.090 35 H CA 2.053 58.131 56.048 0.050 0.000 1.332 35 H CB -0.343 29.450 29.762 0.053 0.000 1.386 35 H HN 0.472 nan 8.280 nan 0.000 0.516 36 F N 1.570 121.579 119.950 0.097 0.000 2.113 36 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 36 F C 2.172 177.987 175.800 0.026 0.000 1.103 36 F CA 1.195 59.228 58.000 0.054 0.000 1.248 36 F CB -0.102 38.922 39.000 0.040 0.000 0.999 36 F HN 0.032 nan 8.300 nan 0.000 0.475 37 Q N 0.668 120.453 119.800 -0.023 0.000 2.135 37 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 37 Q C 2.482 178.371 176.000 -0.186 0.000 0.981 37 Q CA 2.106 57.838 55.803 -0.117 0.000 0.856 37 Q CB -0.547 28.202 28.738 0.019 0.000 0.902 37 Q HN 0.550 nan 8.270 nan 0.000 0.425 38 I N 0.212 120.701 120.570 -0.135 0.000 2.142 38 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 38 I C 2.537 178.571 176.117 -0.138 0.000 1.078 38 I CA 1.158 62.391 61.300 -0.112 0.000 1.343 38 I CB -0.242 37.712 38.000 -0.076 0.000 1.046 38 I HN 0.137 nan 8.210 nan 0.000 0.405 39 R N 0.780 121.180 120.500 -0.167 0.000 2.081 39 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 39 R C 2.456 178.598 176.300 -0.263 0.000 1.131 39 R CA 1.511 57.505 56.100 -0.176 0.000 0.960 39 R CB -0.560 29.657 30.300 -0.139 0.000 0.856 39 R HN 0.373 nan 8.270 nan 0.000 0.436 40 A N 0.541 123.069 122.820 -0.486 0.000 1.933 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 40 A C 2.165 179.619 177.584 -0.216 0.000 1.175 40 A CA 1.941 53.714 52.037 -0.440 0.000 0.628 40 A CB -0.743 17.840 19.000 -0.694 0.000 0.814 40 A HN 0.287 nan 8.150 nan 0.000 0.444 41 T N -0.397 114.048 114.554 -0.182 0.000 2.737 41 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 41 T C 1.903 176.555 174.700 -0.080 0.000 1.038 41 T CA 1.490 63.528 62.100 -0.104 0.000 1.144 41 T CB -0.488 68.329 68.868 -0.085 0.000 0.866 41 T HN 0.150 nan 8.240 nan 0.000 0.434 42 V N 1.559 121.422 119.914 -0.085 0.000 2.252 42 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 42 V C 2.404 178.466 176.094 -0.053 0.000 1.056 42 V CA 1.689 63.953 62.300 -0.060 0.000 1.022 42 V CB -0.604 31.186 31.823 -0.056 0.000 0.641 42 V HN 0.481 nan 8.190 nan 0.000 0.445 43 I N -0.288 120.243 120.570 -0.066 0.000 2.353 43 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 43 I C 2.546 178.641 176.117 -0.036 0.000 1.119 43 I CA 1.703 62.974 61.300 -0.048 0.000 1.417 43 I CB -0.430 37.538 38.000 -0.054 0.000 1.078 43 I HN 0.297 nan 8.210 nan 0.000 0.421 44 K N 1.305 121.678 120.400 -0.045 0.000 2.097 44 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 44 K C 2.017 178.606 176.600 -0.019 0.000 1.049 44 K CA 1.718 57.989 56.287 -0.026 0.000 0.933 44 K CB 0.014 32.496 32.500 -0.029 0.000 0.717 44 K HN 0.095 nan 8.250 nan 0.000 0.442 45 E N 0.809 120.993 120.200 -0.026 0.000 2.077 45 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 45 E C 1.985 178.575 176.600 -0.018 0.000 0.989 45 E CA 1.690 58.077 56.400 -0.021 0.000 0.800 45 E CB 0.066 29.750 29.700 -0.026 0.000 0.746 45 E HN 0.409 nan 8.360 nan 0.000 0.452 46 Q N -0.641 119.147 119.800 -0.020 0.000 2.079 46 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 46 Q C 2.129 178.122 176.000 -0.012 0.000 0.974 46 Q CA 1.195 56.986 55.803 -0.020 0.000 0.840 46 Q CB -0.003 28.723 28.738 -0.020 0.000 0.898 46 Q HN 0.085 nan 8.270 nan 0.000 0.430 47 R N 0.368 120.866 120.500 -0.002 0.000 2.090 47 R HA 0.019 4.359 4.340 -0.000 0.000 0.228 47 R C 2.029 178.341 176.300 0.019 0.000 1.110 47 R CA 1.234 57.343 56.100 0.014 0.000 0.973 47 R CB -1.108 29.204 30.300 0.020 0.000 0.869 47 R HN 0.261 nan 8.270 nan 0.000 0.440 48 A N 1.236 124.063 122.820 0.011 0.000 1.930 48 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 48 A C 2.168 179.758 177.584 0.011 0.000 1.175 48 A CA 1.613 53.660 52.037 0.016 0.000 0.627 48 A CB -0.296 18.710 19.000 0.010 0.000 0.815 48 A HN 0.282 nan 8.150 nan 0.000 0.443 49 E N 0.332 120.531 120.200 -0.002 0.000 2.077 49 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 49 E C 1.796 178.387 176.600 -0.015 0.000 0.989 49 E CA 1.236 57.631 56.400 -0.009 0.000 0.800 49 E CB -0.431 29.255 29.700 -0.023 0.000 0.746 49 E HN 0.589 nan 8.360 nan 0.000 0.452 50 L N -0.153 121.050 121.223 -0.034 0.000 2.083 50 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 50 L C 2.505 179.316 176.870 -0.098 0.000 1.083 50 L CA 1.111 55.892 54.840 -0.098 0.000 0.752 50 L CB -0.576 41.452 42.059 -0.053 0.000 0.899 50 L HN 0.224 nan 8.230 nan 0.000 0.433 51 A N 0.182 123.022 122.820 0.034 0.000 1.902 51 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 51 A C 2.320 179.944 177.584 0.066 0.000 1.181 51 A CA 1.660 53.757 52.037 0.101 0.000 0.623 51 A CB -0.327 18.724 19.000 0.085 0.000 0.818 51 A HN 0.318 nan 8.150 nan 0.000 0.443 52 K N -1.413 119.009 120.400 0.037 0.000 2.057 52 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 52 K C 2.086 178.708 176.600 0.038 0.000 1.049 52 K CA 1.659 57.963 56.287 0.029 0.000 0.931 52 K CB -0.352 32.157 32.500 0.016 0.000 0.714 52 K HN 0.749 nan 8.250 nan 0.000 0.440 53 H N 0.694 119.721 119.070 -0.072 0.000 2.321 53 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 53 H C 1.963 177.275 175.328 -0.027 0.000 1.087 53 H CA 1.795 57.794 56.048 -0.082 0.000 1.319 53 H CB 0.009 29.662 29.762 -0.181 0.000 1.379 53 H HN 0.253 nan 8.280 nan 0.000 0.501 54 H N -0.025 119.018 119.070 -0.046 0.000 2.387 54 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 54 H C 2.554 177.843 175.328 -0.065 0.000 1.090 54 H CA 1.459 57.448 56.048 -0.097 0.000 1.332 54 H CB -0.250 29.494 29.762 -0.031 0.000 1.386 54 H HN 0.380 nan 8.280 nan 0.000 0.516 55 L N 0.340 121.621 121.223 0.096 0.000 2.093 55 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 55 L C 2.113 179.071 176.870 0.148 0.000 1.085 55 L CA 0.908 55.809 54.840 0.101 0.000 0.755 55 L CB -0.222 41.881 42.059 0.073 0.000 0.904 55 L HN 0.095 nan 8.230 nan 0.000 0.435 56 D N -0.162 120.293 120.400 0.091 0.000 2.117 56 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 56 D C 2.317 178.774 176.300 0.263 0.000 0.987 56 D CA 1.082 55.189 54.000 0.178 0.000 0.829 56 D CB -0.151 40.708 40.800 0.097 0.000 0.961 56 D HN 0.080 nan 8.370 nan 0.000 0.460 57 V N 0.979 120.944 119.914 0.084 0.000 2.407 57 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 57 V C 2.620 178.844 176.094 0.217 0.000 1.055 57 V CA 1.031 63.408 62.300 0.128 0.000 1.049 57 V CB -0.382 31.467 31.823 0.043 0.000 0.662 57 V HN 0.209 nan 8.190 nan 0.000 0.455 58 L N -1.618 119.713 121.223 0.180 0.000 2.046 58 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 58 L C 2.314 179.359 176.870 0.293 0.000 1.077 58 L CA 2.223 57.112 54.840 0.082 0.000 0.747 58 L CB -0.523 41.552 42.059 0.027 0.000 0.896 58 L HN 0.545 nan 8.230 nan 0.000 0.432 59 W N 0.973 122.450 121.300 0.294 0.000 2.379 59 W HA -0.234 4.426 4.660 -0.000 0.000 0.307 59 W C 2.933 179.699 176.519 0.411 0.000 1.200 59 W CA 1.936 59.560 57.345 0.465 0.000 1.297 59 W CB -0.215 29.445 29.460 0.334 0.000 1.140 59 W HN 0.220 nan 8.180 nan 0.000 0.507 60 S N -0.908 114.966 115.700 0.289 0.000 2.406 60 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 60 S C 1.272 175.887 174.600 0.025 0.000 1.030 60 S CA 1.471 59.669 58.200 -0.003 0.000 0.958 60 S CB -0.415 62.894 63.200 0.181 0.000 0.811 60 S HN 0.197 nan 8.310 nan 0.000 0.489 61 D N -0.311 120.157 120.400 0.112 0.000 2.490 61 D HA 0.166 4.806 4.640 -0.000 0.000 0.244 61 D C 1.604 177.901 176.300 -0.004 0.000 0.979 61 D CA 0.695 54.765 54.000 0.117 0.000 0.924 61 D CB -0.606 40.359 40.800 0.276 0.000 1.075 61 D HN 0.443 nan 8.370 nan 0.000 0.488 62 Y N 0.885 120.976 120.300 -0.350 0.000 2.130 62 Y HA 0.065 4.615 4.550 -0.000 0.000 0.287 62 Y C 0.187 175.826 175.900 -0.434 0.000 1.124 62 Y CA 0.619 58.260 58.100 -0.764 0.000 1.118 62 Y CB -0.286 37.314 38.460 -1.434 0.000 0.994 62 Y HN -0.272 nan 8.280 nan 0.000 0.497 63 F N 3.241 123.010 119.950 -0.302 0.000 2.543 63 F HA 0.173 4.700 4.527 -0.000 0.000 0.375 63 F C 0.436 176.085 175.800 -0.251 0.000 1.075 63 F CA -0.235 57.549 58.000 -0.360 0.000 1.225 63 F CB 0.202 38.866 39.000 -0.559 0.000 1.099 63 F HN -0.073 nan 8.300 nan 0.000 0.561 64 K N 4.870 125.255 120.400 -0.026 0.000 2.168 64 K HA 0.349 4.669 4.320 -0.000 0.000 0.239 64 K C -1.737 174.804 176.600 -0.097 0.000 0.999 64 K CA -2.060 54.122 56.287 -0.176 0.000 0.900 64 K CB 0.508 32.775 32.500 -0.388 0.000 1.111 64 K HN 0.096 nan 8.250 nan 0.000 0.452 65 P HA -0.112 nan 4.420 nan 0.000 0.216 65 P C -1.536 175.785 177.300 0.034 0.000 1.150 65 P CA 1.611 64.784 63.100 0.123 0.000 0.843 65 P CB -0.498 31.230 31.700 0.046 0.000 0.787 66 P HA -0.149 nan 4.420 nan 0.000 0.218 66 P C 1.164 178.423 177.300 -0.068 0.000 1.149 66 P CA 1.442 64.467 63.100 -0.125 0.000 0.817 66 P CB -0.455 31.116 31.700 -0.214 0.000 0.785 67 H N -2.406 116.607 119.070 -0.095 0.000 2.353 67 H HA -0.072 4.484 4.556 -0.000 0.000 0.300 67 H C 1.522 176.745 175.328 -0.176 0.000 1.090 67 H CA 0.808 56.774 56.048 -0.137 0.000 1.327 67 H CB -0.557 29.018 29.762 -0.312 0.000 1.383 67 H HN 0.088 nan 8.280 nan 0.000 0.508 68 F N 1.030 121.003 119.950 0.038 0.000 2.293 68 F HA -0.112 4.415 4.527 0.000 0.000 0.300 68 F C 2.246 178.051 175.800 0.009 0.000 1.086 68 F CA 0.723 58.676 58.000 -0.078 0.000 1.375 68 F CB 0.017 38.914 39.000 -0.173 0.000 1.045 68 F HN 0.129 nan 8.300 nan 0.000 0.516 69 E N -0.182 120.116 120.200 0.163 0.000 2.076 69 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 69 E C 2.399 179.019 176.600 0.033 0.000 0.979 69 E CA 1.072 57.527 56.400 0.092 0.000 0.807 69 E CB -0.559 29.172 29.700 0.051 0.000 0.761 69 E HN 0.215 nan 8.360 nan 0.000 0.454 70 S N 0.075 115.777 115.700 0.004 0.000 2.368 70 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 70 S C 0.390 174.817 174.600 -0.288 0.000 1.029 70 S CA 0.856 58.963 58.200 -0.155 0.000 0.988 70 S CB -0.203 62.878 63.200 -0.198 0.000 0.838 70 S HN 0.223 nan 8.310 nan 0.000 0.462 71 Y N 1.875 122.156 120.300 -0.032 0.000 2.841 71 Y HA 0.315 4.865 4.550 -0.000 0.000 0.329 71 Y C -1.786 174.112 175.900 -0.003 0.000 1.062 71 Y CA -2.541 55.532 58.100 -0.044 0.000 1.281 71 Y CB 0.635 39.019 38.460 -0.126 0.000 1.147 71 Y HN 0.151 nan 8.280 nan 0.000 0.521 72 P HA -0.158 nan 4.420 nan 0.000 0.228 72 P C 0.430 177.812 177.300 0.137 0.000 1.151 72 P CA 1.408 64.580 63.100 0.120 0.000 0.770 72 P CB 0.627 32.371 31.700 0.074 0.000 0.786 73 E N -1.112 119.166 120.200 0.130 0.000 2.481 73 E HA 0.080 4.430 4.350 -0.000 0.000 0.198 73 E C 1.640 178.306 176.600 0.110 0.000 1.027 73 E CA -0.331 56.138 56.400 0.116 0.000 0.900 73 E CB -0.380 29.377 29.700 0.095 0.000 0.993 73 E HN 0.171 nan 8.360 nan 0.000 0.482 74 L N 1.345 122.630 121.223 0.104 0.000 2.012 74 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 74 L C 2.097 179.052 176.870 0.141 0.000 1.073 74 L CA 1.918 56.769 54.840 0.018 0.000 0.748 74 L CB -0.541 41.408 42.059 -0.182 0.000 0.891 74 L HN 0.174 nan 8.230 nan 0.000 0.431 75 H N -0.899 118.352 119.070 0.301 0.000 2.319 75 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 75 H C 2.105 177.467 175.328 0.056 0.000 1.097 75 H CA 2.099 58.293 56.048 0.244 0.000 1.285 75 H CB -0.688 29.150 29.762 0.126 0.000 1.368 75 H HN 0.373 nan 8.280 nan 0.000 0.495 76 T N 1.832 116.485 114.554 0.164 0.000 2.746 76 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 76 T C 2.229 176.902 174.700 -0.045 0.000 1.039 76 T CA 1.133 63.254 62.100 0.035 0.000 1.142 76 T CB -0.482 68.412 68.868 0.043 0.000 0.866 76 T HN 0.089 nan 8.240 nan 0.000 0.444 77 L N 1.469 122.683 121.223 -0.015 0.000 1.994 77 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 77 L C 2.425 179.210 176.870 -0.141 0.000 1.071 77 L CA 1.641 56.437 54.840 -0.074 0.000 0.745 77 L CB -0.834 41.228 42.059 0.005 0.000 0.892 77 L HN 0.094 nan 8.230 nan 0.000 0.431 78 V N 0.276 120.160 119.914 -0.051 0.000 2.427 78 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 78 V C 2.528 178.506 176.094 -0.194 0.000 1.051 78 V CA 1.950 64.212 62.300 -0.063 0.000 1.048 78 V CB -1.090 30.769 31.823 0.060 0.000 0.666 78 V HN 0.621 nan 8.190 nan 0.000 0.456 79 N N 0.308 118.872 118.700 -0.226 0.000 2.120 79 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 79 N C 1.868 177.225 175.510 -0.256 0.000 1.024 79 N CA 1.724 54.616 53.050 -0.263 0.000 0.852 79 N CB 0.058 38.412 38.487 -0.222 0.000 1.003 79 N HN 0.626 nan 8.380 nan 0.000 0.424 80 E N 0.225 120.227 120.200 -0.331 0.000 2.150 80 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 80 E C 1.994 178.245 176.600 -0.582 0.000 0.985 80 E CA 0.776 56.888 56.400 -0.481 0.000 0.814 80 E CB -0.050 29.220 29.700 -0.717 0.000 0.752 80 E HN 0.397 nan 8.360 nan 0.000 0.466 81 A N 1.250 123.752 122.820 -0.530 0.000 1.858 81 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 81 A C 2.558 180.088 177.584 -0.091 0.000 1.190 81 A CA 1.778 53.673 52.037 -0.236 0.000 0.617 81 A CB -0.955 17.997 19.000 -0.081 0.000 0.827 81 A HN 0.242 nan 8.150 nan 0.000 0.443 82 V N -2.219 117.625 119.914 -0.117 0.000 2.515 82 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 82 V C 1.948 178.002 176.094 -0.068 0.000 1.058 82 V CA 2.271 64.524 62.300 -0.077 0.000 1.064 82 V CB -0.820 30.940 31.823 -0.106 0.000 0.675 82 V HN 0.481 nan 8.190 nan 0.000 0.461 83 K N 0.948 121.289 120.400 -0.097 0.000 2.155 83 K HA 0.125 4.445 4.320 -0.000 0.000 0.203 83 K C 2.409 178.999 176.600 -0.016 0.000 1.052 83 K CA 1.297 57.545 56.287 -0.065 0.000 0.948 83 K CB -0.404 32.046 32.500 -0.083 0.000 0.728 83 K HN 0.590 nan 8.250 nan 0.000 0.448 84 A N 1.261 124.087 122.820 0.009 0.000 1.930 84 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 84 A C 2.046 179.667 177.584 0.061 0.000 1.175 84 A CA 1.141 53.233 52.037 0.091 0.000 0.627 84 A CB -0.499 18.645 19.000 0.240 0.000 0.815 84 A HN 0.149 nan 8.150 nan 0.000 0.443 85 L N -0.708 120.540 121.223 0.041 0.000 2.093 85 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 85 L C 2.818 179.698 176.870 0.016 0.000 1.085 85 L CA 1.278 56.136 54.840 0.031 0.000 0.755 85 L CB -0.354 41.721 42.059 0.026 0.000 0.904 85 L HN 0.306 nan 8.230 nan 0.000 0.435 86 S N -0.197 115.505 115.700 0.003 0.000 2.368 86 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 86 S C 2.178 176.780 174.600 0.003 0.000 1.030 86 S CA 1.232 59.430 58.200 -0.003 0.000 0.999 86 S CB -0.218 62.973 63.200 -0.015 0.000 0.844 86 S HN 0.504 nan 8.310 nan 0.000 0.459 87 A N 1.284 124.111 122.820 0.012 0.000 1.933 87 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 87 A C 2.302 179.896 177.584 0.017 0.000 1.175 87 A CA 1.625 53.672 52.037 0.016 0.000 0.628 87 A CB -0.911 18.106 19.000 0.028 0.000 0.814 87 A HN 0.513 nan 8.150 nan 0.000 0.444 88 A N -0.225 122.608 122.820 0.022 0.000 1.930 88 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 88 A C 2.085 179.675 177.584 0.011 0.000 1.175 88 A CA 1.707 53.756 52.037 0.020 0.000 0.627 88 A CB -0.382 18.634 19.000 0.027 0.000 0.815 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 K N -0.373 120.030 120.400 0.006 0.000 2.057 89 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 89 K C 1.894 178.491 176.600 -0.005 0.000 1.049 89 K CA 1.215 57.501 56.287 -0.002 0.000 0.931 89 K CB -0.253 32.244 32.500 -0.005 0.000 0.714 89 K HN 0.430 nan 8.250 nan 0.000 0.440 90 A N 0.528 123.347 122.820 -0.002 0.000 2.238 90 A HA 0.039 4.359 4.320 -0.000 0.000 0.208 90 A C 0.691 178.275 177.584 0.000 0.000 1.177 90 A CA 0.204 52.240 52.037 -0.003 0.000 0.804 90 A CB 0.091 19.090 19.000 -0.002 0.000 0.823 90 A HN 0.161 nan 8.150 nan 0.000 0.482 91 S N -1.848 113.854 115.700 0.003 0.000 2.595 91 S HA 0.464 4.934 4.470 -0.000 0.000 0.281 91 S C 0.720 175.325 174.600 0.008 0.000 1.117 91 S CA 0.338 58.542 58.200 0.006 0.000 0.873 91 S CB 1.511 64.717 63.200 0.011 0.000 1.108 91 S HN 0.494 nan 8.310 nan 0.000 0.477 92 T N -0.846 113.715 114.554 0.012 0.000 3.054 92 T HA 0.238 4.588 4.350 -0.000 0.000 0.255 92 T C 0.084 174.797 174.700 0.023 0.000 1.035 92 T CA -0.126 61.985 62.100 0.019 0.000 0.941 92 T CB -0.209 68.674 68.868 0.024 0.000 1.026 92 T HN 0.501 nan 8.240 nan 0.000 0.533 93 D N 3.098 123.509 120.400 0.018 0.000 2.339 93 D HA 0.221 4.861 4.640 -0.000 0.000 0.256 93 D C -1.642 174.669 176.300 0.018 0.000 1.214 93 D CA -2.457 51.553 54.000 0.017 0.000 0.877 93 D CB 1.767 42.576 40.800 0.014 0.000 1.111 93 D HN 0.008 nan 8.370 nan 0.000 0.478 94 P HA -0.130 nan 4.420 nan 0.000 0.220 94 P C 0.891 178.198 177.300 0.012 0.000 1.144 94 P CA 1.149 64.259 63.100 0.018 0.000 0.800 94 P CB 0.163 31.874 31.700 0.018 0.000 0.772 95 A N -0.367 122.458 122.820 0.009 0.000 2.019 95 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 95 A C 2.209 179.796 177.584 0.005 0.000 1.164 95 A CA 2.262 54.300 52.037 0.003 0.000 0.644 95 A CB -1.821 17.179 19.000 0.001 0.000 0.805 95 A HN 0.359 nan 8.150 nan 0.000 0.449 96 T N -3.058 111.504 114.554 0.013 0.000 2.857 96 T HA 0.061 4.411 4.350 -0.000 0.000 0.266 96 T C 1.911 176.627 174.700 0.027 0.000 1.048 96 T CA 1.429 63.542 62.100 0.022 0.000 1.139 96 T CB -0.787 68.095 68.868 0.024 0.000 0.874 96 T HN 0.352 nan 8.240 nan 0.000 0.455 97 G N 0.894 109.708 108.800 0.023 0.000 2.408 97 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 97 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 97 G C 1.655 176.568 174.900 0.021 0.000 1.150 97 G CA 0.903 46.018 45.100 0.026 0.000 0.776 97 G HN 0.527 nan 8.290 nan 0.000 0.542 98 Q N 0.701 120.506 119.800 0.008 0.000 2.079 98 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 98 Q C 2.356 178.341 176.000 -0.025 0.000 0.974 98 Q CA 1.848 57.647 55.803 -0.006 0.000 0.840 98 Q CB -0.347 28.383 28.738 -0.013 0.000 0.898 98 Q HN 0.529 nan 8.270 nan 0.000 0.430 99 K N -0.775 119.609 120.400 -0.027 0.000 2.063 99 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 99 K C 1.853 178.439 176.600 -0.023 0.000 1.048 99 K CA 1.362 57.605 56.287 -0.073 0.000 0.928 99 K CB -0.340 32.144 32.500 -0.026 0.000 0.713 99 K HN 0.256 nan 8.250 nan 0.000 0.442 100 A N 1.076 123.940 122.820 0.075 0.000 1.902 100 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 100 A C 2.104 179.756 177.584 0.113 0.000 1.181 100 A CA 1.287 53.413 52.037 0.148 0.000 0.623 100 A CB -0.596 18.466 19.000 0.103 0.000 0.818 100 A HN 0.331 nan 8.150 nan 0.000 0.443 101 L N -0.455 120.799 121.223 0.052 0.000 2.083 101 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 101 L C 2.040 178.924 176.870 0.023 0.000 1.083 101 L CA 1.348 56.210 54.840 0.038 0.000 0.752 101 L CB -0.570 41.501 42.059 0.019 0.000 0.899 101 L HN 0.322 nan 8.230 nan 0.000 0.433 102 D N -0.836 119.544 120.400 -0.033 0.000 2.117 102 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 102 D C 2.078 178.354 176.300 -0.040 0.000 0.987 102 D CA 1.438 55.386 54.000 -0.086 0.000 0.829 102 D CB -0.204 40.471 40.800 -0.208 0.000 0.961 102 D HN 0.255 nan 8.370 nan 0.000 0.460 103 Y N 0.935 121.248 120.300 0.021 0.000 2.200 103 Y HA -0.037 4.513 4.550 -0.000 0.000 0.290 103 Y C 2.446 178.363 175.900 0.028 0.000 1.137 103 Y CA 0.281 58.395 58.100 0.023 0.000 1.163 103 Y CB -0.571 37.900 38.460 0.018 0.000 0.988 103 Y HN -0.025 nan 8.280 nan 0.000 0.518 104 I N -0.630 120.051 120.570 0.186 0.000 2.286 104 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 104 I C 2.511 178.684 176.117 0.093 0.000 1.115 104 I CA 1.217 62.586 61.300 0.115 0.000 1.392 104 I CB -0.565 37.482 38.000 0.079 0.000 1.065 104 I HN 0.163 nan 8.210 nan 0.000 0.418 105 A N 0.125 122.994 122.820 0.082 0.000 1.972 105 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 105 A C 2.247 179.886 177.584 0.093 0.000 1.169 105 A CA 1.422 53.505 52.037 0.076 0.000 0.635 105 A CB -0.478 18.552 19.000 0.049 0.000 0.810 105 A HN 0.479 nan 8.150 nan 0.000 0.446 106 Q N -0.634 119.227 119.800 0.101 0.000 2.123 106 Q HA -0.026 4.314 4.340 -0.000 0.000 0.199 106 Q C 1.945 178.003 176.000 0.096 0.000 0.966 106 Q CA 1.321 57.185 55.803 0.102 0.000 0.845 106 Q CB -0.256 28.557 28.738 0.126 0.000 0.907 106 Q HN 0.733 nan 8.270 nan 0.000 0.439 107 I N 0.799 121.433 120.570 0.108 0.000 2.315 107 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 107 I C 1.979 178.175 176.117 0.131 0.000 1.117 107 I CA 1.319 62.684 61.300 0.108 0.000 1.404 107 I CB -0.172 37.903 38.000 0.126 0.000 1.071 107 I HN 0.214 nan 8.210 nan 0.000 0.419 108 D N 0.977 121.445 120.400 0.114 0.000 2.144 108 D HA -0.264 4.376 4.640 -0.000 0.000 0.199 108 D C 2.199 178.669 176.300 0.282 0.000 0.984 108 D CA 1.409 55.500 54.000 0.151 0.000 0.834 108 D CB 0.053 40.951 40.800 0.164 0.000 0.955 108 D HN 0.116 nan 8.370 nan 0.000 0.465 109 K N -0.087 120.441 120.400 0.213 0.000 2.026 109 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 109 K C 2.180 178.876 176.600 0.160 0.000 1.048 109 K CA 1.184 57.599 56.287 0.213 0.000 0.929 109 K CB -0.155 32.429 32.500 0.140 0.000 0.713 109 K HN 0.217 nan 8.250 nan 0.000 0.439 110 I N 0.573 121.173 120.570 0.049 0.000 2.226 110 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 110 I C 2.183 178.260 176.117 -0.067 0.000 1.100 110 I CA 1.038 62.246 61.300 -0.154 0.000 1.374 110 I CB -0.310 37.425 38.000 -0.442 0.000 1.057 110 I HN 0.196 nan 8.210 nan 0.000 0.413 111 F N 1.041 120.939 119.950 -0.086 0.000 2.065 111 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 111 F C 2.091 177.668 175.800 -0.372 0.000 1.112 111 F CA 1.800 59.619 58.000 -0.301 0.000 1.212 111 F CB -0.612 38.025 39.000 -0.604 0.000 0.975 111 F HN -0.005 nan 8.300 nan 0.000 0.476 112 W N 0.917 122.239 121.300 0.036 0.000 2.402 112 W HA -0.086 4.574 4.660 -0.000 0.000 0.286 112 W C 2.416 178.880 176.519 -0.091 0.000 1.221 112 W CA 1.234 58.544 57.345 -0.059 0.000 1.257 112 W CB -0.458 29.051 29.460 0.082 0.000 1.120 112 W HN 0.096 nan 8.180 nan 0.000 0.551 113 E N -0.392 119.884 120.200 0.127 0.000 2.051 113 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 113 E C 2.246 178.879 176.600 0.055 0.000 0.991 113 E CA 2.105 58.575 56.400 0.117 0.000 0.799 113 E CB -0.488 29.314 29.700 0.170 0.000 0.748 113 E HN 0.294 nan 8.360 nan 0.000 0.449 114 T N -0.468 114.051 114.554 -0.058 0.000 2.915 114 T HA -0.053 4.297 4.350 -0.000 0.000 0.269 114 T C 1.797 176.429 174.700 -0.114 0.000 1.071 114 T CA 0.617 62.658 62.100 -0.098 0.000 1.132 114 T CB 0.085 68.731 68.868 -0.369 0.000 0.878 114 T HN -0.132 nan 8.240 nan 0.000 0.479 115 K N 1.472 121.727 120.400 -0.241 0.000 2.062 115 K HA 0.120 4.440 4.320 -0.000 0.000 0.205 115 K C 2.174 178.775 176.600 0.002 0.000 1.051 115 K CA 1.063 57.227 56.287 -0.205 0.000 0.941 115 K CB -0.142 32.110 32.500 -0.414 0.000 0.719 115 K HN 0.438 nan 8.250 nan 0.000 0.440 116 K N 0.460 120.900 120.400 0.067 0.000 2.426 116 K HA 0.140 4.460 4.320 -0.000 0.000 0.193 116 K C 0.908 177.548 176.600 0.067 0.000 1.028 116 K CA -0.129 56.214 56.287 0.093 0.000 1.047 116 K CB 0.379 32.953 32.500 0.123 0.000 0.821 116 K HN 0.041 nan 8.250 nan 0.000 0.513 117 A N 0.000 122.856 122.820 0.059 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 19.042 19.000 0.071 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486