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 1t6u_1_J DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG SKDPATGQKA 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 0.000 175.295 175.328 -0.055 0.000 0.993 1 H CA 0.000 55.837 56.048 -0.353 0.000 1.023 1 H CB 0.000 29.606 29.762 -0.260 0.000 1.292 2 C N 0.024 119.400 119.300 0.127 0.000 2.906 2 C HA 0.462 4.922 4.460 -0.000 0.000 0.274 2 C C 0.818 175.838 174.990 0.049 0.000 1.257 2 C CA 0.376 59.380 59.018 -0.024 0.000 1.695 2 C CB -0.182 27.554 27.740 -0.007 0.000 1.958 2 C HN 0.526 nan 8.230 nan 0.000 0.619 3 D N -0.721 119.733 120.400 0.090 0.000 3.090 3 D HA -0.166 4.474 4.640 -0.000 0.000 0.215 3 D C 0.641 176.984 176.300 0.072 0.000 1.140 3 D CA 0.932 54.989 54.000 0.096 0.000 0.937 3 D CB -1.341 39.509 40.800 0.083 0.000 1.108 3 D HN 0.528 nan 8.370 nan 0.000 0.420 4 L N 0.796 122.057 121.223 0.063 0.000 1.994 4 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 4 L C -1.069 175.831 176.870 0.050 0.000 1.071 4 L CA 1.599 56.468 54.840 0.049 0.000 0.745 4 L CB -1.224 40.860 42.059 0.041 0.000 0.892 4 L HN 0.148 nan 8.230 nan 0.000 0.431 5 P HA 0.138 nan 4.420 nan 0.000 0.281 5 P C 0.391 177.720 177.300 0.049 0.000 1.249 5 P CA -0.084 63.063 63.100 0.077 0.000 0.810 5 P CB 1.288 33.056 31.700 0.113 0.000 1.008 6 C N -1.306 118.005 119.300 0.019 0.000 2.735 6 C HA 0.503 4.963 4.460 -0.000 0.000 0.271 6 C C 1.619 176.585 174.990 -0.040 0.000 1.281 6 C CA 0.475 59.483 59.018 -0.016 0.000 1.719 6 C CB -1.174 26.548 27.740 -0.030 0.000 2.024 6 C HN 0.799 nan 8.230 nan 0.000 0.566 7 G N 0.797 109.582 108.800 -0.024 0.000 2.162 7 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.260 7 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.260 7 G C -0.104 174.793 174.900 -0.005 0.000 0.976 7 G CA 0.343 45.494 45.100 0.084 0.000 0.655 7 G HN 0.914 nan 8.290 nan 0.000 0.533 8 V N 0.960 120.688 119.914 -0.309 0.000 2.333 8 V HA 0.695 4.815 4.120 -0.000 0.000 0.274 8 V C -0.295 175.399 176.094 -0.665 0.000 1.028 8 V CA -0.587 61.489 62.300 -0.373 0.000 0.851 8 V CB 0.532 32.091 31.823 -0.439 0.000 1.000 8 V HN 0.275 nan 8.190 nan 0.000 0.456 9 Y N 2.251 122.471 120.300 -0.134 0.000 2.524 9 Y HA 0.723 5.273 4.550 -0.000 0.000 0.347 9 Y C -0.310 175.419 175.900 -0.284 0.000 1.005 9 Y CA -1.026 56.965 58.100 -0.180 0.000 1.025 9 Y CB 2.364 40.724 38.460 -0.168 0.000 1.275 9 Y HN 0.532 nan 8.280 nan 0.000 0.460 10 D N 2.064 122.288 120.400 -0.293 0.000 2.804 10 D HA 0.257 4.896 4.640 -0.000 0.000 0.209 10 D C -2.534 173.451 176.300 -0.526 0.000 1.314 10 D CA -1.902 51.814 54.000 -0.473 0.000 0.894 10 D CB 2.761 43.484 40.800 -0.129 0.000 1.615 10 D HN 0.132 nan 8.370 nan 0.000 0.571 11 P HA -0.053 nan 4.420 nan 0.000 0.223 11 P C 1.081 178.267 177.300 -0.190 0.000 1.144 11 P CA 1.047 63.888 63.100 -0.431 0.000 0.783 11 P CB 0.272 31.719 31.700 -0.420 0.000 0.771 12 A N -0.228 122.515 122.820 -0.129 0.000 1.986 12 A HA -0.291 4.028 4.320 -0.000 0.000 0.220 12 A C 2.192 179.713 177.584 -0.106 0.000 1.171 12 A CA 1.579 53.579 52.037 -0.062 0.000 0.640 12 A CB -1.031 17.956 19.000 -0.022 0.000 0.811 12 A HN 0.257 nan 8.150 nan 0.000 0.451 13 Q N -0.709 118.968 119.800 -0.205 0.000 2.050 13 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 13 Q C 2.522 178.390 176.000 -0.220 0.000 0.980 13 Q CA 1.414 57.004 55.803 -0.356 0.000 0.840 13 Q CB -0.417 27.875 28.738 -0.744 0.000 0.898 13 Q HN 0.684 nan 8.270 nan 0.000 0.424 14 A N 1.541 124.299 122.820 -0.103 0.000 1.883 14 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 14 A C 2.084 179.708 177.584 0.066 0.000 1.186 14 A CA 1.714 53.813 52.037 0.104 0.000 0.624 14 A CB -0.599 18.455 19.000 0.090 0.000 0.822 14 A HN 0.264 nan 8.150 nan 0.000 0.444 15 R N -0.525 119.983 120.500 0.014 0.000 2.081 15 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 15 R C 2.087 178.404 176.300 0.029 0.000 1.131 15 R CA 1.737 57.852 56.100 0.024 0.000 0.960 15 R CB -0.394 29.914 30.300 0.014 0.000 0.856 15 R HN 0.561 nan 8.270 nan 0.000 0.436 16 I N 0.914 121.495 120.570 0.019 0.000 2.315 16 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 16 I C 1.566 177.709 176.117 0.044 0.000 1.117 16 I CA 1.444 62.759 61.300 0.024 0.000 1.404 16 I CB 0.003 38.011 38.000 0.013 0.000 1.071 16 I HN 0.256 nan 8.210 nan 0.000 0.419 17 E N 1.020 121.264 120.200 0.073 0.000 2.072 17 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 17 E C 2.240 178.876 176.600 0.060 0.000 0.985 17 E CA 1.341 57.791 56.400 0.083 0.000 0.801 17 E CB -0.417 29.367 29.700 0.141 0.000 0.750 17 E HN 0.619 nan 8.360 nan 0.000 0.452 18 A N 1.447 124.305 122.820 0.062 0.000 1.969 18 A HA -0.194 4.125 4.320 -0.000 0.000 0.218 18 A C 2.023 179.630 177.584 0.039 0.000 1.169 18 A CA 1.371 53.438 52.037 0.050 0.000 0.635 18 A CB -0.403 18.630 19.000 0.056 0.000 0.810 18 A HN 0.205 nan 8.150 nan 0.000 0.445 19 E N 0.249 120.470 120.200 0.035 0.000 2.077 19 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 19 E C 2.379 178.995 176.600 0.027 0.000 0.989 19 E CA 1.525 57.942 56.400 0.028 0.000 0.800 19 E CB -0.190 29.525 29.700 0.025 0.000 0.746 19 E HN 0.810 nan 8.360 nan 0.000 0.452 20 S N 0.417 116.134 115.700 0.029 0.000 2.383 20 S HA -0.104 4.366 4.470 -0.000 0.000 0.227 20 S C 2.211 176.823 174.600 0.019 0.000 1.026 20 S CA 0.848 59.062 58.200 0.024 0.000 0.981 20 S CB -0.433 62.782 63.200 0.024 0.000 0.818 20 S HN 0.043 nan 8.310 nan 0.000 0.472 21 V N 2.546 122.472 119.914 0.020 0.000 2.287 21 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 21 V C 2.804 178.908 176.094 0.016 0.000 1.053 21 V CA 2.302 64.611 62.300 0.014 0.000 1.027 21 V CB -0.774 31.060 31.823 0.018 0.000 0.646 21 V HN 0.591 nan 8.190 nan 0.000 0.447 22 K N 0.082 120.495 120.400 0.021 0.000 2.097 22 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 22 K C 2.173 178.787 176.600 0.024 0.000 1.049 22 K CA 1.441 57.742 56.287 0.022 0.000 0.933 22 K CB -0.299 32.214 32.500 0.022 0.000 0.717 22 K HN 0.426 nan 8.250 nan 0.000 0.442 23 A N 0.613 123.448 122.820 0.026 0.000 1.933 23 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 23 A C 2.190 179.799 177.584 0.041 0.000 1.175 23 A CA 1.506 53.563 52.037 0.033 0.000 0.628 23 A CB -0.526 18.493 19.000 0.032 0.000 0.814 23 A HN 0.172 nan 8.150 nan 0.000 0.444 24 V N -0.094 119.837 119.914 0.028 0.000 2.358 24 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 24 V C 2.615 178.724 176.094 0.025 0.000 1.047 24 V CA 2.222 64.533 62.300 0.018 0.000 1.035 24 V CB -0.965 30.845 31.823 -0.023 0.000 0.658 24 V HN 0.642 nan 8.190 nan 0.000 0.452 25 Q N -0.189 119.623 119.800 0.020 0.000 2.096 25 Q HA -0.276 4.064 4.340 -0.000 0.000 0.204 25 Q C 2.283 178.309 176.000 0.044 0.000 0.982 25 Q CA 2.102 57.920 55.803 0.025 0.000 0.850 25 Q CB -0.224 28.525 28.738 0.019 0.000 0.901 25 Q HN 0.708 nan 8.270 nan 0.000 0.422 26 E N 0.315 120.543 120.200 0.045 0.000 2.077 26 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 26 E C 1.964 178.610 176.600 0.076 0.000 0.989 26 E CA 0.702 57.132 56.400 0.050 0.000 0.800 26 E CB 0.100 29.823 29.700 0.039 0.000 0.746 26 E HN 0.130 nan 8.360 nan 0.000 0.452 27 K N 0.439 120.906 120.400 0.111 0.000 2.097 27 K HA -0.089 4.230 4.320 -0.000 0.000 0.206 27 K C 1.987 178.749 176.600 0.271 0.000 1.049 27 K CA 1.150 57.554 56.287 0.196 0.000 0.933 27 K CB -0.236 32.452 32.500 0.314 0.000 0.717 27 K HN 0.272 nan 8.250 nan 0.000 0.442 28 M N 0.068 119.795 119.600 0.212 0.000 2.374 28 M HA -0.064 4.415 4.480 -0.000 0.000 0.264 28 M C 2.036 178.417 176.300 0.135 0.000 1.067 28 M CA 1.145 56.566 55.300 0.202 0.000 1.103 28 M CB -0.261 32.391 32.600 0.088 0.000 1.402 28 M HN 0.043 nan 8.290 nan 0.000 0.444 29 A N -0.027 122.848 122.820 0.091 0.000 2.167 29 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 29 A C 2.057 179.666 177.584 0.041 0.000 1.151 29 A CA 1.340 53.410 52.037 0.055 0.000 0.735 29 A CB -0.638 18.385 19.000 0.039 0.000 0.802 29 A HN 0.535 nan 8.150 nan 0.000 0.467 30 G N -1.339 107.486 108.800 0.040 0.000 3.192 30 G HA2 0.264 4.223 3.960 -0.000 0.000 0.239 30 G HA3 0.264 4.223 3.960 -0.000 0.000 0.239 30 G C -0.056 174.809 174.900 -0.058 0.000 1.084 30 G CA 0.109 45.204 45.100 -0.008 0.000 0.784 30 G HN 0.329 nan 8.290 nan 0.000 0.540 31 N N 1.123 119.797 118.700 -0.043 0.000 2.629 31 N HA 0.100 4.840 4.740 -0.000 0.000 0.277 31 N C -0.443 175.091 175.510 0.040 0.000 1.188 31 N CA -0.488 52.494 53.050 -0.114 0.000 0.835 31 N CB 1.611 39.806 38.487 -0.486 0.000 1.420 31 N HN 0.047 nan 8.380 nan 0.000 0.542 32 D N 0.875 121.296 120.400 0.035 0.000 2.328 32 D HA 0.001 4.641 4.640 -0.000 0.000 0.226 32 D C -0.051 176.303 176.300 0.089 0.000 1.066 32 D CA -0.183 53.860 54.000 0.071 0.000 0.861 32 D CB -0.227 40.599 40.800 0.042 0.000 0.912 32 D HN 0.497 nan 8.370 nan 0.000 0.521 33 D N 0.878 121.335 120.400 0.096 0.000 2.472 33 D HA -0.002 4.638 4.640 -0.000 0.000 0.248 33 D C -1.460 174.940 176.300 0.165 0.000 1.174 33 D CA -1.170 52.903 54.000 0.121 0.000 0.883 33 D CB 1.353 42.229 40.800 0.127 0.000 1.149 33 D HN -0.109 nan 8.370 nan 0.000 0.488 34 P HA -0.176 nan 4.420 nan 0.000 0.216 34 P C 0.787 178.168 177.300 0.135 0.000 1.150 34 P CA 1.142 64.309 63.100 0.112 0.000 0.837 34 P CB 0.059 31.812 31.700 0.089 0.000 0.786 35 H N -1.522 117.593 119.070 0.075 0.000 2.319 35 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 35 H C 1.803 177.181 175.328 0.084 0.000 1.092 35 H CA 1.635 57.723 56.048 0.066 0.000 1.302 35 H CB -1.064 28.738 29.762 0.067 0.000 1.373 35 H HN 0.024 nan 8.280 nan 0.000 0.497 36 F N 0.808 120.753 119.950 -0.007 0.000 2.102 36 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 36 F C 2.371 178.134 175.800 -0.062 0.000 1.105 36 F CA 1.539 59.507 58.000 -0.052 0.000 1.239 36 F CB -0.097 38.904 39.000 0.002 0.000 0.991 36 F HN 0.200 nan 8.300 nan 0.000 0.474 37 Q N -0.194 119.622 119.800 0.027 0.000 2.096 37 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 37 Q C 2.205 178.111 176.000 -0.157 0.000 0.982 37 Q CA 2.204 57.972 55.803 -0.059 0.000 0.850 37 Q CB -0.999 27.761 28.738 0.036 0.000 0.901 37 Q HN 0.416 nan 8.270 nan 0.000 0.422 38 T N 0.985 115.455 114.554 -0.139 0.000 2.737 38 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 38 T C 1.914 176.480 174.700 -0.223 0.000 1.038 38 T CA 1.066 63.077 62.100 -0.148 0.000 1.144 38 T CB -0.096 68.710 68.868 -0.105 0.000 0.866 38 T HN 0.284 nan 8.240 nan 0.000 0.434 39 R N 1.090 121.389 120.500 -0.334 0.000 2.081 39 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 39 R C 2.832 178.930 176.300 -0.336 0.000 1.131 39 R CA 1.318 57.215 56.100 -0.339 0.000 0.960 39 R CB -0.531 29.537 30.300 -0.386 0.000 0.856 39 R HN 0.356 nan 8.270 nan 0.000 0.436 40 A N 0.525 123.057 122.820 -0.480 0.000 1.908 40 A HA -0.166 4.153 4.320 -0.000 0.000 0.218 40 A C 2.176 179.629 177.584 -0.219 0.000 1.181 40 A CA 1.995 53.786 52.037 -0.410 0.000 0.627 40 A CB -0.801 17.881 19.000 -0.530 0.000 0.818 40 A HN 0.292 nan 8.150 nan 0.000 0.445 41 T N -0.370 114.075 114.554 -0.182 0.000 2.708 41 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 41 T C 1.895 176.537 174.700 -0.097 0.000 1.037 41 T CA 1.518 63.551 62.100 -0.112 0.000 1.146 41 T CB -0.468 68.348 68.868 -0.087 0.000 0.865 41 T HN 0.158 nan 8.240 nan 0.000 0.435 42 V N 1.361 121.209 119.914 -0.111 0.000 2.287 42 V HA -0.163 3.956 4.120 -0.000 0.000 0.248 42 V C 2.382 178.428 176.094 -0.080 0.000 1.053 42 V CA 1.615 63.862 62.300 -0.089 0.000 1.027 42 V CB -0.578 31.187 31.823 -0.097 0.000 0.646 42 V HN 0.469 nan 8.190 nan 0.000 0.447 43 I N -0.360 120.150 120.570 -0.101 0.000 2.252 43 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 43 I C 2.561 178.641 176.117 -0.061 0.000 1.102 43 I CA 1.710 62.961 61.300 -0.080 0.000 1.385 43 I CB -0.381 37.562 38.000 -0.096 0.000 1.064 43 I HN 0.271 nan 8.210 nan 0.000 0.414 44 K N 1.124 121.482 120.400 -0.069 0.000 2.063 44 K HA -0.289 4.031 4.320 -0.000 0.000 0.208 44 K C 2.044 178.624 176.600 -0.034 0.000 1.048 44 K CA 1.915 58.175 56.287 -0.045 0.000 0.928 44 K CB -0.029 32.443 32.500 -0.047 0.000 0.713 44 K HN 0.083 nan 8.250 nan 0.000 0.442 45 E N 0.677 120.853 120.200 -0.040 0.000 2.085 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 45 E C 2.006 178.588 176.600 -0.029 0.000 0.994 45 E CA 1.744 58.124 56.400 -0.032 0.000 0.801 45 E CB 0.053 29.732 29.700 -0.036 0.000 0.743 45 E HN 0.405 nan 8.360 nan 0.000 0.453 46 Q N -0.652 119.128 119.800 -0.034 0.000 2.046 46 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 46 Q C 2.146 178.130 176.000 -0.025 0.000 0.975 46 Q CA 1.176 56.959 55.803 -0.033 0.000 0.836 46 Q CB -0.021 28.695 28.738 -0.036 0.000 0.896 46 Q HN 0.080 nan 8.270 nan 0.000 0.428 47 R N 0.425 120.915 120.500 -0.016 0.000 2.092 47 R HA 0.002 4.342 4.340 -0.000 0.000 0.231 47 R C 2.050 178.355 176.300 0.008 0.000 1.119 47 R CA 1.250 57.351 56.100 0.001 0.000 0.970 47 R CB -1.110 29.195 30.300 0.008 0.000 0.864 47 R HN 0.273 nan 8.270 nan 0.000 0.440 48 A N 1.194 124.014 122.820 0.001 0.000 1.933 48 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 48 A C 2.175 179.759 177.584 0.000 0.000 1.175 48 A CA 1.655 53.695 52.037 0.006 0.000 0.628 48 A CB -0.322 18.677 19.000 -0.000 0.000 0.814 48 A HN 0.294 nan 8.150 nan 0.000 0.444 49 E N 0.252 120.444 120.200 -0.013 0.000 2.077 49 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 49 E C 1.803 178.384 176.600 -0.033 0.000 0.989 49 E CA 1.194 57.582 56.400 -0.020 0.000 0.800 49 E CB -0.419 29.263 29.700 -0.030 0.000 0.746 49 E HN 0.590 nan 8.360 nan 0.000 0.452 50 L N -0.127 121.063 121.223 -0.056 0.000 2.046 50 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 50 L C 2.511 179.300 176.870 -0.135 0.000 1.077 50 L CA 1.186 55.946 54.840 -0.133 0.000 0.747 50 L CB -0.589 41.418 42.059 -0.086 0.000 0.896 50 L HN 0.244 nan 8.230 nan 0.000 0.432 51 A N 0.018 122.849 122.820 0.018 0.000 1.902 51 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 51 A C 2.310 179.934 177.584 0.066 0.000 1.181 51 A CA 1.741 53.839 52.037 0.101 0.000 0.623 51 A CB -0.349 18.704 19.000 0.089 0.000 0.818 51 A HN 0.330 nan 8.150 nan 0.000 0.443 52 K N -1.478 118.938 120.400 0.028 0.000 2.057 52 K HA -0.200 4.119 4.320 -0.000 0.000 0.207 52 K C 2.071 178.693 176.600 0.036 0.000 1.049 52 K CA 1.657 57.959 56.287 0.025 0.000 0.931 52 K CB -0.365 32.142 32.500 0.012 0.000 0.714 52 K HN 0.755 nan 8.250 nan 0.000 0.440 53 H N 0.688 119.709 119.070 -0.082 0.000 2.319 53 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 53 H C 2.014 177.333 175.328 -0.014 0.000 1.092 53 H CA 1.957 57.950 56.048 -0.091 0.000 1.302 53 H CB 0.006 29.643 29.762 -0.209 0.000 1.373 53 H HN 0.262 nan 8.280 nan 0.000 0.497 54 H N -0.752 118.335 119.070 0.027 0.000 2.353 54 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 54 H C 2.651 177.970 175.328 -0.015 0.000 1.090 54 H CA 1.440 57.478 56.048 -0.016 0.000 1.327 54 H CB -0.521 29.272 29.762 0.052 0.000 1.383 54 H HN 0.286 nan 8.280 nan 0.000 0.508 55 V N 0.235 120.230 119.914 0.135 0.000 2.295 55 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 55 V C 2.727 178.915 176.094 0.157 0.000 1.049 55 V CA 1.888 64.260 62.300 0.119 0.000 1.024 55 V CB -0.661 31.205 31.823 0.072 0.000 0.648 55 V HN 0.378 nan 8.190 nan 0.000 0.447 56 S N -0.430 115.334 115.700 0.107 0.000 2.359 56 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 56 S C 1.984 176.719 174.600 0.226 0.000 1.035 56 S CA 1.958 60.271 58.200 0.188 0.000 1.018 56 S CB -0.227 63.035 63.200 0.105 0.000 0.876 56 S HN 0.329 nan 8.310 nan 0.000 0.448 57 V N 2.052 121.998 119.914 0.053 0.000 2.407 57 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 57 V C 2.329 178.556 176.094 0.222 0.000 1.055 57 V CA 1.683 64.038 62.300 0.091 0.000 1.049 57 V CB -0.667 31.142 31.823 -0.024 0.000 0.662 57 V HN 0.466 nan 8.190 nan 0.000 0.455 58 L N -1.526 119.831 121.223 0.223 0.000 2.012 58 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 58 L C 2.329 179.441 176.870 0.404 0.000 1.073 58 L CA 2.327 57.282 54.840 0.192 0.000 0.748 58 L CB -0.604 41.541 42.059 0.144 0.000 0.891 58 L HN 0.534 nan 8.230 nan 0.000 0.431 59 W N 1.001 122.511 121.300 0.350 0.000 2.358 59 W HA -0.223 4.437 4.660 -0.000 0.000 0.303 59 W C 2.922 179.699 176.519 0.430 0.000 1.208 59 W CA 1.847 59.484 57.345 0.486 0.000 1.274 59 W CB -0.293 29.352 29.460 0.308 0.000 1.138 59 W HN 0.252 nan 8.180 nan 0.000 0.515 60 S N -1.306 114.502 115.700 0.179 0.000 2.421 60 S HA -0.053 4.416 4.470 -0.000 0.000 0.224 60 S C 1.253 175.863 174.600 0.016 0.000 1.035 60 S CA 1.323 59.480 58.200 -0.071 0.000 0.953 60 S CB -0.303 62.895 63.200 -0.004 0.000 0.810 60 S HN 0.148 nan 8.310 nan 0.000 0.497 61 D N -0.438 120.017 120.400 0.093 0.000 2.525 61 D HA 0.192 4.832 4.640 -0.000 0.000 0.248 61 D C 1.483 177.749 176.300 -0.056 0.000 1.000 61 D CA 0.516 54.580 54.000 0.108 0.000 0.923 61 D CB -0.395 40.575 40.800 0.283 0.000 1.101 61 D HN 0.444 nan 8.370 nan 0.000 0.493 62 Y N 0.628 120.675 120.300 -0.422 0.000 2.201 62 Y HA 0.172 4.722 4.550 -0.000 0.000 0.292 62 Y C 0.251 175.862 175.900 -0.482 0.000 1.119 62 Y CA 0.459 58.033 58.100 -0.876 0.000 1.127 62 Y CB -0.193 37.459 38.460 -1.346 0.000 1.019 62 Y HN -0.256 nan 8.280 nan 0.000 0.514 63 F N 2.678 122.478 119.950 -0.251 0.000 2.471 63 F HA 0.235 4.762 4.527 -0.000 0.000 0.353 63 F C 0.289 175.903 175.800 -0.310 0.000 1.113 63 F CA -0.093 57.713 58.000 -0.323 0.000 1.262 63 F CB 0.469 39.330 39.000 -0.231 0.000 1.146 63 F HN -0.113 nan 8.300 nan 0.000 0.578 64 K N 3.384 123.701 120.400 -0.137 0.000 2.444 64 K HA 0.331 4.651 4.320 -0.000 0.000 0.252 64 K C -2.014 174.385 176.600 -0.335 0.000 0.993 64 K CA -2.086 54.057 56.287 -0.239 0.000 0.847 64 K CB 1.279 33.585 32.500 -0.323 0.000 1.340 64 K HN 0.054 nan 8.250 nan 0.000 0.446 65 P HA -0.136 nan 4.420 nan 0.000 0.216 65 P C -1.530 175.719 177.300 -0.084 0.000 1.154 65 P CA 1.714 64.853 63.100 0.065 0.000 0.865 65 P CB -0.514 31.214 31.700 0.047 0.000 0.789 66 P HA -0.162 nan 4.420 nan 0.000 0.218 66 P C 1.136 178.329 177.300 -0.178 0.000 1.148 66 P CA 1.536 64.501 63.100 -0.225 0.000 0.822 66 P CB -0.522 30.994 31.700 -0.306 0.000 0.784 67 H N -2.316 116.645 119.070 -0.183 0.000 2.395 67 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 67 H C 1.663 176.909 175.328 -0.138 0.000 1.070 67 H CA 0.766 56.722 56.048 -0.153 0.000 1.356 67 H CB -0.593 28.981 29.762 -0.313 0.000 1.401 67 H HN 0.143 nan 8.280 nan 0.000 0.524 68 F N 0.716 120.721 119.950 0.092 0.000 2.325 68 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 68 F C 2.560 178.343 175.800 -0.029 0.000 1.090 68 F CA 0.804 58.770 58.000 -0.056 0.000 1.392 68 F CB 0.129 39.045 39.000 -0.140 0.000 1.053 68 F HN 0.245 nan 8.300 nan 0.000 0.521 69 E N 1.355 121.632 120.200 0.129 0.000 2.072 69 E HA -0.244 4.106 4.350 -0.000 0.000 0.190 69 E C 2.162 178.756 176.600 -0.010 0.000 0.982 69 E CA 1.215 57.647 56.400 0.053 0.000 0.803 69 E CB -0.059 29.650 29.700 0.015 0.000 0.755 69 E HN 0.288 nan 8.360 nan 0.000 0.453 70 K N -0.757 119.609 120.400 -0.056 0.000 2.155 70 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 70 K C -0.184 176.164 176.600 -0.421 0.000 1.052 70 K CA 0.895 57.031 56.287 -0.251 0.000 0.948 70 K CB 0.110 32.416 32.500 -0.323 0.000 0.728 70 K HN 0.156 nan 8.250 nan 0.000 0.448 71 Y N 0.403 120.703 120.300 -0.000 0.000 2.837 71 Y HA 0.281 4.831 4.550 -0.000 0.000 0.356 71 Y C -2.050 173.850 175.900 0.000 0.000 1.035 71 Y CA -2.462 55.631 58.100 -0.012 0.000 1.165 71 Y CB 1.398 39.823 38.460 -0.059 0.000 1.147 71 Y HN 0.111 nan 8.280 nan 0.000 0.628 72 P HA -0.181 nan 4.420 nan 0.000 0.226 72 P C 1.047 178.392 177.300 0.075 0.000 1.153 72 P CA 1.293 64.439 63.100 0.076 0.000 0.777 72 P CB 0.427 32.158 31.700 0.050 0.000 0.794 73 E N -0.136 120.119 120.200 0.091 0.000 2.481 73 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 73 E C 1.684 178.320 176.600 0.061 0.000 1.047 73 E CA 0.160 56.606 56.400 0.076 0.000 0.867 73 E CB -0.801 28.948 29.700 0.082 0.000 0.858 73 E HN 0.167 nan 8.360 nan 0.000 0.513 74 L N 1.517 122.774 121.223 0.058 0.000 2.109 74 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 74 L C 2.178 179.081 176.870 0.054 0.000 1.086 74 L CA 1.652 56.501 54.840 0.016 0.000 0.760 74 L CB -0.670 41.376 42.059 -0.022 0.000 0.910 74 L HN 0.057 nan 8.230 nan 0.000 0.437 75 H N -0.752 118.391 119.070 0.121 0.000 2.290 75 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 75 H C 2.172 177.394 175.328 -0.177 0.000 1.087 75 H CA 1.906 57.960 56.048 0.011 0.000 1.291 75 H CB -0.320 29.463 29.762 0.035 0.000 1.369 75 H HN 0.384 nan 8.280 nan 0.000 0.492 76 Q N 0.735 120.557 119.800 0.036 0.000 2.124 76 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 76 Q C 2.379 178.311 176.000 -0.113 0.000 0.977 76 Q CA 0.859 56.629 55.803 -0.055 0.000 0.850 76 Q CB -0.476 28.258 28.738 -0.007 0.000 0.901 76 Q HN 0.348 nan 8.270 nan 0.000 0.429 77 L N -0.800 120.381 121.223 -0.070 0.000 2.017 77 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 77 L C 2.000 178.765 176.870 -0.174 0.000 1.073 77 L CA 1.621 56.418 54.840 -0.071 0.000 0.745 77 L CB -0.775 41.288 42.059 0.006 0.000 0.894 77 L HN 0.131 nan 8.230 nan 0.000 0.432 78 V N 0.473 120.261 119.914 -0.210 0.000 2.343 78 V HA -0.305 3.814 4.120 -0.000 0.000 0.247 78 V C 2.574 178.437 176.094 -0.386 0.000 1.051 78 V CA 2.083 64.200 62.300 -0.304 0.000 1.036 78 V CB -1.048 30.481 31.823 -0.491 0.000 0.654 78 V HN 0.644 nan 8.190 nan 0.000 0.451 79 N N 0.182 118.626 118.700 -0.426 0.000 2.120 79 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 79 N C 1.533 176.851 175.510 -0.321 0.000 1.024 79 N CA 1.847 54.677 53.050 -0.367 0.000 0.852 79 N CB -0.122 38.177 38.487 -0.314 0.000 1.003 79 N HN 0.454 nan 8.380 nan 0.000 0.424 80 D N -0.281 119.900 120.400 -0.365 0.000 2.144 80 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 80 D C 1.696 177.545 176.300 -0.751 0.000 0.984 80 D CA 1.072 54.753 54.000 -0.531 0.000 0.834 80 D CB -0.550 39.872 40.800 -0.629 0.000 0.955 80 D HN 0.297 nan 8.370 nan 0.000 0.465 81 T N 0.954 115.132 114.554 -0.627 0.000 2.737 81 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 81 T C 2.222 176.791 174.700 -0.218 0.000 1.038 81 T CA 0.536 62.395 62.100 -0.401 0.000 1.144 81 T CB -0.246 68.527 68.868 -0.158 0.000 0.866 81 T HN 0.122 nan 8.240 nan 0.000 0.434 82 L N 0.415 121.516 121.223 -0.203 0.000 2.046 82 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 82 L C 2.654 179.452 176.870 -0.120 0.000 1.077 82 L CA 1.391 56.151 54.840 -0.133 0.000 0.747 82 L CB -0.458 41.515 42.059 -0.144 0.000 0.896 82 L HN 0.217 nan 8.230 nan 0.000 0.432 83 K N 0.017 120.321 120.400 -0.160 0.000 2.097 83 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 83 K C 2.230 178.781 176.600 -0.082 0.000 1.049 83 K CA 1.281 57.497 56.287 -0.119 0.000 0.933 83 K CB -0.224 32.195 32.500 -0.134 0.000 0.717 83 K HN 0.282 nan 8.250 nan 0.000 0.442 84 A N 0.974 123.732 122.820 -0.103 0.000 1.930 84 A HA -0.174 4.145 4.320 -0.000 0.000 0.217 84 A C 2.078 179.675 177.584 0.021 0.000 1.175 84 A CA 1.376 53.419 52.037 0.009 0.000 0.627 84 A CB -0.334 18.745 19.000 0.131 0.000 0.815 84 A HN 0.219 nan 8.150 nan 0.000 0.443 85 M N -0.075 119.522 119.600 -0.003 0.000 2.200 85 M HA -0.024 4.455 4.480 -0.000 0.000 0.265 85 M C 2.104 178.402 176.300 -0.004 0.000 1.066 85 M CA 1.818 57.122 55.300 0.007 0.000 1.127 85 M CB -0.553 32.050 32.600 0.005 0.000 1.379 85 M HN 0.283 nan 8.290 nan 0.000 0.420 86 S N 0.363 116.052 115.700 -0.018 0.000 2.370 86 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 86 S C 2.007 176.601 174.600 -0.009 0.000 1.033 86 S CA 1.332 59.522 58.200 -0.017 0.000 1.011 86 S CB -0.693 62.490 63.200 -0.028 0.000 0.852 86 S HN 0.680 nan 8.310 nan 0.000 0.457 87 A N 1.225 124.043 122.820 -0.004 0.000 1.969 87 A HA 0.205 4.524 4.320 -0.000 0.000 0.218 87 A C 2.302 179.892 177.584 0.010 0.000 1.169 87 A CA 1.518 53.559 52.037 0.005 0.000 0.635 87 A CB -0.870 18.139 19.000 0.015 0.000 0.810 87 A HN 0.506 nan 8.150 nan 0.000 0.445 88 A N -0.020 122.809 122.820 0.014 0.000 1.930 88 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 88 A C 2.062 179.648 177.584 0.004 0.000 1.175 88 A CA 1.654 53.699 52.037 0.014 0.000 0.627 88 A CB -0.398 18.615 19.000 0.021 0.000 0.815 88 A HN 0.526 nan 8.150 nan 0.000 0.443 89 K N -0.809 119.590 120.400 -0.001 0.000 2.044 89 K HA -0.161 4.158 4.320 -0.000 0.000 0.210 89 K C 1.860 178.454 176.600 -0.010 0.000 1.049 89 K CA 1.338 57.620 56.287 -0.009 0.000 0.927 89 K CB -0.453 32.040 32.500 -0.012 0.000 0.713 89 K HN 0.479 nan 8.250 nan 0.000 0.443 90 G N 0.134 108.930 108.800 -0.006 0.000 2.848 90 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 90 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 90 G C 0.223 175.121 174.900 -0.004 0.000 1.152 90 G CA 0.024 45.120 45.100 -0.006 0.000 0.789 90 G HN 0.183 nan 8.290 nan 0.000 0.531 91 S N -1.272 114.428 115.700 -0.001 0.000 2.570 91 S HA 0.476 4.946 4.470 -0.000 0.000 0.286 91 S C 0.614 175.215 174.600 0.002 0.000 1.099 91 S CA -0.779 57.422 58.200 0.002 0.000 0.913 91 S CB 1.590 64.794 63.200 0.007 0.000 1.085 91 S HN 0.128 nan 8.310 nan 0.000 0.480 92 K N 0.984 121.386 120.400 0.004 0.000 2.393 92 K HA 0.122 4.442 4.320 -0.000 0.000 0.193 92 K C -0.311 176.296 176.600 0.013 0.000 1.026 92 K CA -0.052 56.239 56.287 0.007 0.000 1.064 92 K CB 0.081 32.588 32.500 0.010 0.000 0.833 92 K HN 0.469 nan 8.250 nan 0.000 0.521 93 D N 1.907 122.314 120.400 0.013 0.000 2.325 93 D HA 0.053 4.693 4.640 -0.000 0.000 0.251 93 D C -1.857 174.452 176.300 0.015 0.000 1.196 93 D CA -2.452 51.557 54.000 0.014 0.000 0.866 93 D CB 1.528 42.336 40.800 0.013 0.000 1.101 93 D HN -0.134 nan 8.370 nan 0.000 0.476 94 P HA -0.086 nan 4.420 nan 0.000 0.223 94 P C 0.927 178.236 177.300 0.015 0.000 1.144 94 P CA 0.758 63.868 63.100 0.017 0.000 0.783 94 P CB 0.137 31.848 31.700 0.018 0.000 0.771 95 A N 0.130 122.957 122.820 0.013 0.000 1.972 95 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 95 A C 2.264 179.858 177.584 0.015 0.000 1.169 95 A CA 2.455 54.498 52.037 0.010 0.000 0.635 95 A CB -1.874 17.131 19.000 0.008 0.000 0.810 95 A HN 0.370 nan 8.150 nan 0.000 0.446 96 T N -2.953 111.613 114.554 0.020 0.000 2.857 96 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 96 T C 1.918 176.639 174.700 0.035 0.000 1.048 96 T CA 1.503 63.620 62.100 0.029 0.000 1.139 96 T CB -0.865 68.019 68.868 0.025 0.000 0.874 96 T HN 0.383 nan 8.240 nan 0.000 0.455 97 G N 0.917 109.734 108.800 0.027 0.000 2.422 97 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 97 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 97 G C 1.650 176.569 174.900 0.031 0.000 1.146 97 G CA 0.975 46.093 45.100 0.030 0.000 0.769 97 G HN 0.546 nan 8.290 nan 0.000 0.547 98 Q N 0.626 120.439 119.800 0.021 0.000 2.119 98 Q HA 0.013 4.353 4.340 -0.000 0.000 0.201 98 Q C 2.357 178.359 176.000 0.004 0.000 0.972 98 Q CA 1.741 57.551 55.803 0.011 0.000 0.847 98 Q CB -0.328 28.410 28.738 0.001 0.000 0.903 98 Q HN 0.528 nan 8.270 nan 0.000 0.433 99 K N -0.751 119.655 120.400 0.010 0.000 2.057 99 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 99 K C 1.867 178.511 176.600 0.073 0.000 1.049 99 K CA 1.264 57.549 56.287 -0.003 0.000 0.931 99 K CB -0.306 32.216 32.500 0.037 0.000 0.714 99 K HN 0.256 nan 8.250 nan 0.000 0.440 100 A N 1.301 124.195 122.820 0.124 0.000 1.902 100 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 100 A C 2.116 179.777 177.584 0.129 0.000 1.181 100 A CA 1.355 53.494 52.037 0.170 0.000 0.623 100 A CB -0.634 18.428 19.000 0.104 0.000 0.818 100 A HN 0.329 nan 8.150 nan 0.000 0.443 101 L N -0.407 120.858 121.223 0.069 0.000 2.079 101 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 101 L C 2.054 178.945 176.870 0.034 0.000 1.081 101 L CA 1.503 56.373 54.840 0.050 0.000 0.752 101 L CB -0.598 41.478 42.059 0.029 0.000 0.896 101 L HN 0.321 nan 8.230 nan 0.000 0.433 102 D N -0.963 119.429 120.400 -0.012 0.000 2.144 102 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 102 D C 2.094 178.351 176.300 -0.073 0.000 0.984 102 D CA 1.382 55.336 54.000 -0.076 0.000 0.834 102 D CB -0.206 40.491 40.800 -0.172 0.000 0.955 102 D HN 0.354 nan 8.370 nan 0.000 0.465 103 Y N 0.823 121.129 120.300 0.010 0.000 2.181 103 Y HA -0.094 4.456 4.550 -0.000 0.000 0.288 103 Y C 2.500 178.408 175.900 0.013 0.000 1.146 103 Y CA 0.493 58.597 58.100 0.007 0.000 1.164 103 Y CB -0.172 38.286 38.460 -0.003 0.000 0.982 103 Y HN -0.082 nan 8.280 nan 0.000 0.515 104 I N -0.433 120.242 120.570 0.175 0.000 2.286 104 I HA -0.344 3.826 4.170 -0.000 0.000 0.248 104 I C 2.544 178.713 176.117 0.088 0.000 1.115 104 I CA 1.103 62.468 61.300 0.109 0.000 1.392 104 I CB -0.499 37.550 38.000 0.081 0.000 1.065 104 I HN 0.205 nan 8.210 nan 0.000 0.418 105 A N 0.009 122.874 122.820 0.074 0.000 1.972 105 A HA -0.232 4.087 4.320 -0.000 0.000 0.219 105 A C 2.261 179.893 177.584 0.080 0.000 1.169 105 A CA 1.386 53.465 52.037 0.069 0.000 0.635 105 A CB -0.462 18.564 19.000 0.043 0.000 0.810 105 A HN 0.473 nan 8.150 nan 0.000 0.446 106 Q N -0.569 119.277 119.800 0.076 0.000 2.079 106 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 106 Q C 2.029 178.073 176.000 0.074 0.000 0.974 106 Q CA 1.457 57.305 55.803 0.075 0.000 0.840 106 Q CB -0.288 28.502 28.738 0.087 0.000 0.898 106 Q HN 0.757 nan 8.270 nan 0.000 0.430 107 I N 1.091 121.715 120.570 0.089 0.000 2.226 107 I HA -0.271 3.898 4.170 -0.000 0.000 0.245 107 I C 2.338 178.532 176.117 0.128 0.000 1.100 107 I CA 1.119 62.478 61.300 0.098 0.000 1.374 107 I CB -0.413 37.661 38.000 0.124 0.000 1.057 107 I HN 0.286 nan 8.210 nan 0.000 0.413 108 D N 1.520 121.986 120.400 0.110 0.000 2.123 108 D HA -0.270 4.370 4.640 -0.000 0.000 0.196 108 D C 2.140 178.609 176.300 0.281 0.000 0.992 108 D CA 1.522 55.616 54.000 0.156 0.000 0.833 108 D CB 0.083 40.990 40.800 0.178 0.000 0.954 108 D HN 0.270 nan 8.370 nan 0.000 0.455 109 K N 0.331 120.856 120.400 0.209 0.000 2.032 109 K HA -0.147 4.172 4.320 -0.000 0.000 0.209 109 K C 2.521 179.210 176.600 0.147 0.000 1.048 109 K CA 1.082 57.490 56.287 0.202 0.000 0.927 109 K CB -0.139 32.437 32.500 0.127 0.000 0.712 109 K HN 0.186 nan 8.250 nan 0.000 0.441 110 I N 0.375 120.962 120.570 0.027 0.000 2.179 110 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 110 I C 2.238 178.330 176.117 -0.042 0.000 1.088 110 I CA 1.149 62.335 61.300 -0.190 0.000 1.357 110 I CB -0.366 37.341 38.000 -0.489 0.000 1.051 110 I HN 0.183 nan 8.210 nan 0.000 0.409 111 F N 1.018 120.933 119.950 -0.059 0.000 2.063 111 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 111 F C 2.106 177.688 175.800 -0.364 0.000 1.109 111 F CA 1.904 59.740 58.000 -0.274 0.000 1.212 111 F CB -0.547 38.094 39.000 -0.598 0.000 0.973 111 F HN 0.007 nan 8.300 nan 0.000 0.480 112 W N 0.758 122.132 121.300 0.123 0.000 2.467 112 W HA -0.055 4.604 4.660 -0.000 0.000 0.275 112 W C 2.370 178.872 176.519 -0.029 0.000 1.239 112 W CA 1.011 58.369 57.345 0.021 0.000 1.266 112 W CB -0.433 29.094 29.460 0.112 0.000 1.112 112 W HN 0.069 nan 8.180 nan 0.000 0.576 113 E N -0.297 120.012 120.200 0.181 0.000 2.085 113 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 113 E C 2.177 178.836 176.600 0.099 0.000 0.994 113 E CA 2.052 58.544 56.400 0.153 0.000 0.801 113 E CB -0.522 29.298 29.700 0.200 0.000 0.743 113 E HN 0.289 nan 8.360 nan 0.000 0.453 114 T N -0.547 114.004 114.554 -0.004 0.000 3.007 114 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 114 T C 1.590 176.257 174.700 -0.056 0.000 1.107 114 T CA 0.537 62.627 62.100 -0.017 0.000 1.118 114 T CB 0.060 68.809 68.868 -0.200 0.000 0.889 114 T HN -0.091 nan 8.240 nan 0.000 0.506 115 K N 0.603 120.923 120.400 -0.133 0.000 2.432 115 K HA 0.129 4.448 4.320 -0.000 0.000 0.196 115 K C 1.539 178.170 176.600 0.052 0.000 1.038 115 K CA 0.491 56.739 56.287 -0.066 0.000 0.986 115 K CB 0.146 32.623 32.500 -0.037 0.000 0.782 115 K HN 0.292 nan 8.250 nan 0.000 0.485 116 K N -0.588 119.856 120.400 0.072 0.000 2.350 116 K HA 0.236 4.555 4.320 -0.000 0.000 0.196 116 K C 0.696 177.334 176.600 0.064 0.000 1.084 116 K CA 0.242 56.576 56.287 0.078 0.000 0.967 116 K CB 0.874 33.428 32.500 0.091 0.000 0.950 116 K HN 0.048 nan 8.250 nan 0.000 0.512 117 A N 0.000 122.863 122.820 0.072 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.076 52.037 0.064 0.000 0.836 117 A CB 0.000 19.034 19.000 0.057 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486