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_J 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 0.000 175.271 175.328 -0.095 0.000 0.993 1 H CA 0.000 55.802 56.048 -0.409 0.000 1.023 1 H CB 0.000 29.619 29.762 -0.238 0.000 1.292 2 C N 0.267 119.324 119.300 -0.404 0.000 2.697 2 C HA 0.297 4.757 4.460 0.000 0.000 0.267 2 C C 0.967 175.920 174.990 -0.062 0.000 1.278 2 C CA 0.477 59.376 59.018 -0.198 0.000 1.708 2 C CB -0.488 27.085 27.740 -0.279 0.000 1.860 2 C HN 0.577 nan 8.230 nan 0.000 0.589 3 D N -0.857 119.527 120.400 -0.027 0.000 3.041 3 D HA -0.173 4.467 4.640 0.000 0.000 0.220 3 D C 0.551 176.860 176.300 0.014 0.000 1.157 3 D CA 0.898 54.921 54.000 0.038 0.000 0.876 3 D CB -1.422 39.416 40.800 0.063 0.000 1.107 3 D HN 0.517 nan 8.370 nan 0.000 0.422 4 L N 0.529 121.739 121.223 -0.022 0.000 2.027 4 L HA 0.213 4.553 4.340 0.000 0.000 0.206 4 L C -1.085 175.789 176.870 0.007 0.000 1.074 4 L CA 1.378 56.208 54.840 -0.017 0.000 0.745 4 L CB -1.210 40.824 42.059 -0.042 0.000 0.898 4 L HN 0.190 nan 8.230 nan 0.000 0.433 5 P HA 0.157 nan 4.420 nan 0.000 0.284 5 P C 0.543 177.832 177.300 -0.019 0.000 1.258 5 P CA -0.150 62.964 63.100 0.024 0.000 0.824 5 P CB 1.378 33.148 31.700 0.117 0.000 1.038 6 C N -1.128 118.110 119.300 -0.104 0.000 2.563 6 C HA 0.450 4.910 4.460 0.000 0.000 0.268 6 C C 1.663 176.613 174.990 -0.067 0.000 1.365 6 C CA 0.490 59.438 59.018 -0.117 0.000 1.754 6 C CB -1.366 26.243 27.740 -0.218 0.000 1.932 6 C HN 0.819 nan 8.230 nan 0.000 0.536 7 G N 0.456 109.239 108.800 -0.029 0.000 2.179 7 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 7 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 7 G C -0.098 174.860 174.900 0.097 0.000 0.977 7 G CA 0.313 45.493 45.100 0.133 0.000 0.641 7 G HN 0.923 nan 8.290 nan 0.000 0.533 8 V N 1.093 120.913 119.914 -0.157 0.000 2.328 8 V HA 0.710 4.830 4.120 0.000 0.000 0.278 8 V C -0.323 175.639 176.094 -0.219 0.000 1.021 8 V CA -0.716 61.541 62.300 -0.071 0.000 0.838 8 V CB 0.622 32.438 31.823 -0.011 0.000 0.999 8 V HN 0.275 nan 8.190 nan 0.000 0.447 9 Y N 2.123 122.443 120.300 0.033 0.000 2.576 9 Y HA 0.777 5.327 4.550 0.000 0.000 0.346 9 Y C -0.209 175.471 175.900 -0.367 0.000 1.018 9 Y CA -1.170 56.835 58.100 -0.158 0.000 1.050 9 Y CB 2.271 40.562 38.460 -0.281 0.000 1.280 9 Y HN 0.531 nan 8.280 nan 0.000 0.474 10 D N 1.088 121.204 120.400 -0.473 0.000 2.400 10 D HA 0.208 4.848 4.640 0.000 0.000 0.197 10 D C -2.618 173.314 176.300 -0.614 0.000 1.295 10 D CA -1.493 52.141 54.000 -0.611 0.000 0.878 10 D CB 2.204 42.848 40.800 -0.260 0.000 1.659 10 D HN 0.117 nan 8.370 nan 0.000 0.546 11 P HA -0.019 nan 4.420 nan 0.000 0.229 11 P C 1.047 178.200 177.300 -0.245 0.000 1.150 11 P CA 0.920 63.745 63.100 -0.458 0.000 0.765 11 P CB 0.309 31.750 31.700 -0.430 0.000 0.783 12 A N -0.384 122.310 122.820 -0.210 0.000 2.019 12 A HA -0.252 4.068 4.320 0.000 0.000 0.219 12 A C 2.180 179.658 177.584 -0.177 0.000 1.164 12 A CA 1.366 53.330 52.037 -0.121 0.000 0.644 12 A CB -0.902 18.058 19.000 -0.066 0.000 0.805 12 A HN 0.230 nan 8.150 nan 0.000 0.449 13 Q N -0.622 118.989 119.800 -0.314 0.000 2.050 13 Q HA -0.127 4.214 4.340 0.000 0.000 0.202 13 Q C 2.488 178.310 176.000 -0.296 0.000 0.980 13 Q CA 1.448 56.967 55.803 -0.473 0.000 0.840 13 Q CB -0.381 27.768 28.738 -0.981 0.000 0.898 13 Q HN 0.688 nan 8.270 nan 0.000 0.424 14 A N 1.375 124.086 122.820 -0.181 0.000 1.877 14 A HA -0.215 4.106 4.320 0.000 0.000 0.216 14 A C 2.062 179.658 177.584 0.020 0.000 1.186 14 A CA 1.514 53.569 52.037 0.031 0.000 0.620 14 A CB -0.551 18.470 19.000 0.035 0.000 0.822 14 A HN 0.243 nan 8.150 nan 0.000 0.443 15 R N -0.180 120.307 120.500 -0.021 0.000 2.091 15 R HA -0.108 4.232 4.340 0.000 0.000 0.238 15 R C 1.938 178.240 176.300 0.003 0.000 1.136 15 R CA 1.862 57.962 56.100 -0.001 0.000 0.959 15 R CB -0.429 29.868 30.300 -0.005 0.000 0.856 15 R HN 0.552 nan 8.270 nan 0.000 0.437 16 I N 0.963 121.524 120.570 -0.014 0.000 2.226 16 I HA -0.248 3.922 4.170 0.000 0.000 0.245 16 I C 2.151 178.279 176.117 0.019 0.000 1.100 16 I CA 1.159 62.456 61.300 -0.005 0.000 1.374 16 I CB -0.283 37.702 38.000 -0.024 0.000 1.057 16 I HN 0.235 nan 8.210 nan 0.000 0.413 17 E N 0.981 121.205 120.200 0.041 0.000 2.072 17 E HA -0.138 4.212 4.350 0.000 0.000 0.191 17 E C 2.352 178.979 176.600 0.045 0.000 0.985 17 E CA 1.378 57.815 56.400 0.060 0.000 0.801 17 E CB -0.318 29.449 29.700 0.112 0.000 0.750 17 E HN 0.473 nan 8.360 nan 0.000 0.452 18 A N 1.392 124.239 122.820 0.045 0.000 2.019 18 A HA -0.194 4.126 4.320 0.000 0.000 0.219 18 A C 2.000 179.601 177.584 0.028 0.000 1.164 18 A CA 1.359 53.419 52.037 0.038 0.000 0.644 18 A CB -0.401 18.625 19.000 0.043 0.000 0.805 18 A HN 0.204 nan 8.150 nan 0.000 0.449 19 E N -0.244 119.971 120.200 0.024 0.000 2.106 19 E HA -0.099 4.251 4.350 0.000 0.000 0.192 19 E C 2.197 178.809 176.600 0.021 0.000 0.984 19 E CA 1.198 57.609 56.400 0.019 0.000 0.806 19 E CB -0.093 29.615 29.700 0.015 0.000 0.750 19 E HN 0.586 nan 8.360 nan 0.000 0.458 20 S N 0.311 116.025 115.700 0.022 0.000 2.383 20 S HA -0.106 4.364 4.470 0.000 0.000 0.227 20 S C 2.179 176.792 174.600 0.020 0.000 1.026 20 S CA 0.599 58.812 58.200 0.022 0.000 0.981 20 S CB -0.049 63.165 63.200 0.022 0.000 0.818 20 S HN 0.054 nan 8.310 nan 0.000 0.472 21 V N 2.175 122.101 119.914 0.020 0.000 2.255 21 V HA -0.227 3.893 4.120 0.000 0.000 0.247 21 V C 2.454 178.557 176.094 0.016 0.000 1.051 21 V CA 1.938 64.248 62.300 0.015 0.000 1.018 21 V CB -0.518 31.316 31.823 0.018 0.000 0.641 21 V HN 0.448 nan 8.190 nan 0.000 0.445 22 K N 0.070 120.482 120.400 0.019 0.000 2.026 22 K HA -0.167 4.153 4.320 0.000 0.000 0.208 22 K C 2.208 178.823 176.600 0.024 0.000 1.048 22 K CA 1.553 57.851 56.287 0.019 0.000 0.929 22 K CB -0.352 32.157 32.500 0.016 0.000 0.713 22 K HN 0.411 nan 8.250 nan 0.000 0.439 23 A N 1.385 124.221 122.820 0.027 0.000 1.940 23 A HA -0.150 4.170 4.320 0.000 0.000 0.219 23 A C 2.080 179.694 177.584 0.050 0.000 1.176 23 A CA 1.501 53.559 52.037 0.035 0.000 0.631 23 A CB -0.559 18.461 19.000 0.033 0.000 0.814 23 A HN 0.367 nan 8.150 nan 0.000 0.446 24 I N -0.687 119.908 120.570 0.041 0.000 2.252 24 I HA -0.311 3.859 4.170 0.000 0.000 0.245 24 I C 2.784 178.931 176.117 0.050 0.000 1.102 24 I CA 1.528 62.855 61.300 0.044 0.000 1.385 24 I CB -0.433 37.568 38.000 0.001 0.000 1.064 24 I HN 0.441 nan 8.210 nan 0.000 0.414 25 Q N 0.353 120.173 119.800 0.033 0.000 2.124 25 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 25 Q C 2.121 178.153 176.000 0.053 0.000 0.977 25 Q CA 1.237 57.060 55.803 0.034 0.000 0.850 25 Q CB -0.091 28.659 28.738 0.021 0.000 0.901 25 Q HN 0.456 nan 8.270 nan 0.000 0.429 26 E N 0.958 121.189 120.200 0.052 0.000 2.110 26 E HA -0.166 4.184 4.350 0.000 0.000 0.193 26 E C 1.750 178.395 176.600 0.075 0.000 0.988 26 E CA 1.053 57.484 56.400 0.051 0.000 0.804 26 E CB -0.005 29.718 29.700 0.039 0.000 0.745 26 E HN 0.346 nan 8.360 nan 0.000 0.458 27 K N 0.166 120.636 120.400 0.117 0.000 2.103 27 K HA 0.042 4.362 4.320 0.000 0.000 0.204 27 K C 2.223 178.987 176.600 0.273 0.000 1.052 27 K CA 0.771 57.166 56.287 0.179 0.000 0.945 27 K CB -0.091 32.587 32.500 0.297 0.000 0.722 27 K HN 0.073 nan 8.250 nan 0.000 0.443 28 M N 0.335 120.100 119.600 0.274 0.000 2.346 28 M HA -0.151 4.329 4.480 0.000 0.000 0.263 28 M C 2.192 178.600 176.300 0.180 0.000 1.064 28 M CA 1.290 56.760 55.300 0.284 0.000 1.083 28 M CB -0.255 32.413 32.600 0.114 0.000 1.399 28 M HN 0.186 nan 8.290 nan 0.000 0.435 29 A N -0.046 122.842 122.820 0.112 0.000 2.016 29 A HA 0.185 4.505 4.320 0.000 0.000 0.217 29 A C 2.249 179.860 177.584 0.046 0.000 1.162 29 A CA 1.411 53.487 52.037 0.065 0.000 0.662 29 A CB -0.465 18.561 19.000 0.043 0.000 0.812 29 A HN 0.468 nan 8.150 nan 0.000 0.450 30 A N -1.071 121.771 122.820 0.036 0.000 2.132 30 A HA 0.160 4.480 4.320 0.000 0.000 0.213 30 A C 0.785 178.328 177.584 -0.067 0.000 1.154 30 A CA 0.414 52.440 52.037 -0.018 0.000 0.753 30 A CB -0.068 18.909 19.000 -0.039 0.000 0.826 30 A HN 0.368 nan 8.150 nan 0.000 0.469 31 N N 0.677 119.340 118.700 -0.062 0.000 2.540 31 N HA 0.098 4.838 4.740 0.000 0.000 0.275 31 N C -0.723 174.833 175.510 0.078 0.000 1.053 31 N CA -0.163 52.805 53.050 -0.136 0.000 0.876 31 N CB 1.390 39.484 38.487 -0.655 0.000 1.284 31 N HN 0.336 nan 8.380 nan 0.000 0.518 32 D N 1.036 121.469 120.400 0.054 0.000 2.340 32 D HA -0.076 4.564 4.640 0.000 0.000 0.220 32 D C -0.205 176.158 176.300 0.106 0.000 1.039 32 D CA -0.259 53.792 54.000 0.086 0.000 0.866 32 D CB 0.121 40.949 40.800 0.046 0.000 0.913 32 D HN 0.434 nan 8.370 nan 0.000 0.523 33 D N 0.820 121.294 120.400 0.123 0.000 2.531 33 D HA -0.114 4.526 4.640 0.000 0.000 0.239 33 D C 1.355 177.759 176.300 0.172 0.000 1.144 33 D CA -0.309 53.779 54.000 0.147 0.000 0.869 33 D CB 0.772 41.669 40.800 0.161 0.000 1.160 33 D HN -0.028 nan 8.370 nan 0.000 0.484 34 L N 4.973 126.260 121.223 0.107 0.000 1.989 34 L HA -0.200 4.140 4.340 0.000 0.000 0.211 34 L C 1.590 178.430 176.870 -0.051 0.000 1.071 34 L CA 2.051 56.889 54.840 -0.004 0.000 0.749 34 L CB -0.952 41.050 42.059 -0.095 0.000 0.890 34 L HN 0.664 nan 8.230 nan 0.000 0.431 35 H N -2.055 117.058 119.070 0.071 0.000 2.421 35 H HA -0.145 4.411 4.556 0.000 0.000 0.298 35 H C 1.737 177.107 175.328 0.071 0.000 1.087 35 H CA 2.051 58.134 56.048 0.057 0.000 1.330 35 H CB -0.335 29.462 29.762 0.059 0.000 1.388 35 H HN 0.467 nan 8.280 nan 0.000 0.526 36 F N 1.431 121.443 119.950 0.104 0.000 2.146 36 F HA -0.169 4.358 4.527 0.000 0.000 0.298 36 F C 2.072 177.888 175.800 0.027 0.000 1.096 36 F CA 1.057 59.091 58.000 0.057 0.000 1.275 36 F CB -0.019 39.006 39.000 0.042 0.000 1.008 36 F HN 0.027 nan 8.300 nan 0.000 0.480 37 Q N 0.619 120.399 119.800 -0.034 0.000 2.124 37 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 37 Q C 2.503 178.398 176.000 -0.174 0.000 0.977 37 Q CA 1.900 57.626 55.803 -0.128 0.000 0.850 37 Q CB -0.495 28.239 28.738 -0.007 0.000 0.901 37 Q HN 0.532 nan 8.270 nan 0.000 0.429 38 I N 0.235 120.728 120.570 -0.129 0.000 2.163 38 I HA -0.274 3.896 4.170 0.000 0.000 0.240 38 I C 2.503 178.544 176.117 -0.126 0.000 1.081 38 I CA 1.094 62.326 61.300 -0.113 0.000 1.353 38 I CB -0.232 37.711 38.000 -0.097 0.000 1.054 38 I HN 0.143 nan 8.210 nan 0.000 0.407 39 R N 0.816 121.233 120.500 -0.139 0.000 2.081 39 R HA -0.130 4.210 4.340 0.000 0.000 0.235 39 R C 2.457 178.627 176.300 -0.217 0.000 1.131 39 R CA 1.473 57.489 56.100 -0.139 0.000 0.960 39 R CB -0.536 29.706 30.300 -0.098 0.000 0.856 39 R HN 0.368 nan 8.270 nan 0.000 0.436 40 A N 0.641 123.219 122.820 -0.402 0.000 1.883 40 A HA -0.169 4.151 4.320 0.000 0.000 0.217 40 A C 2.207 179.666 177.584 -0.209 0.000 1.186 40 A CA 2.027 53.824 52.037 -0.400 0.000 0.624 40 A CB -0.867 17.734 19.000 -0.665 0.000 0.822 40 A HN 0.283 nan 8.150 nan 0.000 0.444 41 T N -0.341 114.107 114.554 -0.177 0.000 2.708 41 T HA -0.122 4.228 4.350 0.000 0.000 0.266 41 T C 1.899 176.550 174.700 -0.081 0.000 1.037 41 T CA 1.578 63.615 62.100 -0.106 0.000 1.146 41 T CB -0.512 68.303 68.868 -0.088 0.000 0.865 41 T HN 0.148 nan 8.240 nan 0.000 0.435 42 V N 1.486 121.351 119.914 -0.083 0.000 2.287 42 V HA -0.164 3.956 4.120 0.000 0.000 0.248 42 V C 2.407 178.470 176.094 -0.052 0.000 1.053 42 V CA 1.623 63.888 62.300 -0.059 0.000 1.027 42 V CB -0.600 31.192 31.823 -0.052 0.000 0.646 42 V HN 0.489 nan 8.190 nan 0.000 0.447 43 I N -0.284 120.249 120.570 -0.063 0.000 2.315 43 I HA -0.240 3.930 4.170 0.000 0.000 0.248 43 I C 2.550 178.645 176.117 -0.038 0.000 1.117 43 I CA 1.716 62.988 61.300 -0.047 0.000 1.404 43 I CB -0.438 37.532 38.000 -0.051 0.000 1.071 43 I HN 0.297 nan 8.210 nan 0.000 0.419 44 K N 1.242 121.613 120.400 -0.049 0.000 2.097 44 K HA -0.268 4.053 4.320 0.000 0.000 0.206 44 K C 2.034 178.620 176.600 -0.023 0.000 1.049 44 K CA 1.705 57.973 56.287 -0.032 0.000 0.933 44 K CB 0.017 32.493 32.500 -0.039 0.000 0.717 44 K HN 0.067 nan 8.250 nan 0.000 0.442 45 E N 0.888 121.071 120.200 -0.029 0.000 2.058 45 E HA -0.213 4.137 4.350 0.000 0.000 0.194 45 E C 1.977 178.566 176.600 -0.019 0.000 0.997 45 E CA 1.820 58.206 56.400 -0.023 0.000 0.801 45 E CB 0.028 29.711 29.700 -0.028 0.000 0.746 45 E HN 0.412 nan 8.360 nan 0.000 0.450 46 Q N -0.626 119.162 119.800 -0.021 0.000 2.079 46 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 46 Q C 2.144 178.137 176.000 -0.012 0.000 0.974 46 Q CA 1.153 56.944 55.803 -0.020 0.000 0.840 46 Q CB -0.058 28.668 28.738 -0.020 0.000 0.898 46 Q HN 0.091 nan 8.270 nan 0.000 0.430 47 R N 0.679 121.177 120.500 -0.003 0.000 2.075 47 R HA -0.025 4.315 4.340 0.000 0.000 0.232 47 R C 2.107 178.418 176.300 0.019 0.000 1.126 47 R CA 1.372 57.479 56.100 0.013 0.000 0.963 47 R CB -1.264 29.045 30.300 0.016 0.000 0.858 47 R HN 0.283 nan 8.270 nan 0.000 0.435 48 A N 1.349 124.176 122.820 0.011 0.000 1.902 48 A HA -0.191 4.129 4.320 0.000 0.000 0.217 48 A C 2.194 179.785 177.584 0.012 0.000 1.181 48 A CA 1.689 53.735 52.037 0.015 0.000 0.623 48 A CB -0.362 18.642 19.000 0.008 0.000 0.818 48 A HN 0.297 nan 8.150 nan 0.000 0.443 49 E N 0.356 120.555 120.200 -0.002 0.000 2.077 49 E HA -0.145 4.205 4.350 0.000 0.000 0.193 49 E C 1.811 178.401 176.600 -0.016 0.000 0.989 49 E CA 1.370 57.764 56.400 -0.009 0.000 0.800 49 E CB -0.452 29.234 29.700 -0.024 0.000 0.746 49 E HN 0.599 nan 8.360 nan 0.000 0.452 50 L N -0.239 120.965 121.223 -0.032 0.000 2.046 50 L HA -0.132 4.208 4.340 0.000 0.000 0.208 50 L C 2.521 179.344 176.870 -0.078 0.000 1.077 50 L CA 1.126 55.911 54.840 -0.092 0.000 0.747 50 L CB -0.620 41.417 42.059 -0.037 0.000 0.896 50 L HN 0.221 nan 8.230 nan 0.000 0.432 51 A N 0.181 123.031 122.820 0.050 0.000 1.902 51 A HA -0.228 4.092 4.320 0.000 0.000 0.217 51 A C 2.318 179.947 177.584 0.074 0.000 1.181 51 A CA 1.730 53.835 52.037 0.114 0.000 0.623 51 A CB -0.342 18.710 19.000 0.087 0.000 0.818 51 A HN 0.327 nan 8.150 nan 0.000 0.443 52 K N -1.466 118.958 120.400 0.040 0.000 2.026 52 K HA -0.201 4.119 4.320 0.000 0.000 0.208 52 K C 2.112 178.736 176.600 0.040 0.000 1.048 52 K CA 1.681 57.987 56.287 0.032 0.000 0.929 52 K CB -0.386 32.126 32.500 0.019 0.000 0.713 52 K HN 0.727 nan 8.250 nan 0.000 0.439 53 H N 0.788 119.814 119.070 -0.074 0.000 2.319 53 H HA -0.150 4.406 4.556 0.000 0.000 0.299 53 H C 2.013 177.317 175.328 -0.040 0.000 1.092 53 H CA 1.914 57.909 56.048 -0.089 0.000 1.302 53 H CB -0.052 29.593 29.762 -0.196 0.000 1.373 53 H HN 0.267 nan 8.280 nan 0.000 0.497 54 H N -0.077 118.984 119.070 -0.016 0.000 2.387 54 H HA -0.100 4.456 4.556 0.000 0.000 0.299 54 H C 2.580 177.873 175.328 -0.058 0.000 1.099 54 H CA 1.525 57.527 56.048 -0.077 0.000 1.315 54 H CB -0.289 29.453 29.762 -0.033 0.000 1.380 54 H HN 0.383 nan 8.280 nan 0.000 0.513 55 L N 0.283 121.567 121.223 0.101 0.000 2.109 55 L HA -0.131 4.209 4.340 0.000 0.000 0.207 55 L C 2.086 179.044 176.870 0.148 0.000 1.086 55 L CA 0.876 55.779 54.840 0.105 0.000 0.760 55 L CB -0.223 41.881 42.059 0.074 0.000 0.910 55 L HN 0.086 nan 8.230 nan 0.000 0.437 56 D N -0.135 120.317 120.400 0.087 0.000 2.144 56 D HA -0.144 4.496 4.640 0.000 0.000 0.199 56 D C 2.316 178.760 176.300 0.241 0.000 0.984 56 D CA 1.041 55.142 54.000 0.168 0.000 0.834 56 D CB -0.079 40.774 40.800 0.088 0.000 0.955 56 D HN 0.095 nan 8.370 nan 0.000 0.465 57 V N 0.919 120.876 119.914 0.073 0.000 2.427 57 V HA -0.173 3.947 4.120 0.000 0.000 0.248 57 V C 2.596 178.816 176.094 0.209 0.000 1.051 57 V CA 0.926 63.294 62.300 0.112 0.000 1.048 57 V CB -0.337 31.503 31.823 0.028 0.000 0.666 57 V HN 0.197 nan 8.190 nan 0.000 0.456 58 L N -1.561 119.775 121.223 0.188 0.000 2.046 58 L HA -0.204 4.136 4.340 0.000 0.000 0.208 58 L C 2.308 179.367 176.870 0.315 0.000 1.077 58 L CA 2.163 57.065 54.840 0.104 0.000 0.747 58 L CB -0.503 41.583 42.059 0.046 0.000 0.896 58 L HN 0.538 nan 8.230 nan 0.000 0.432 59 W N 0.895 122.386 121.300 0.318 0.000 2.379 59 W HA -0.220 4.440 4.660 0.000 0.000 0.307 59 W C 2.922 179.685 176.519 0.406 0.000 1.200 59 W CA 1.832 59.466 57.345 0.481 0.000 1.297 59 W CB -0.193 29.470 29.460 0.338 0.000 1.140 59 W HN 0.215 nan 8.180 nan 0.000 0.507 60 S N -0.964 114.912 115.700 0.295 0.000 2.406 60 S HA -0.088 4.383 4.470 0.000 0.000 0.224 60 S C 1.284 175.901 174.600 0.028 0.000 1.030 60 S CA 1.452 59.661 58.200 0.014 0.000 0.958 60 S CB -0.400 62.897 63.200 0.162 0.000 0.811 60 S HN 0.176 nan 8.310 nan 0.000 0.489 61 D N -0.271 120.190 120.400 0.101 0.000 2.414 61 D HA 0.169 4.809 4.640 0.000 0.000 0.237 61 D C 1.599 177.867 176.300 -0.054 0.000 0.975 61 D CA 0.737 54.792 54.000 0.093 0.000 0.917 61 D CB -0.559 40.394 40.800 0.256 0.000 1.061 61 D HN 0.434 nan 8.370 nan 0.000 0.480 62 Y N 0.822 120.889 120.300 -0.388 0.000 2.153 62 Y HA 0.070 4.620 4.550 0.000 0.000 0.289 62 Y C 0.192 175.805 175.900 -0.477 0.000 1.119 62 Y CA 0.603 58.225 58.100 -0.798 0.000 1.116 62 Y CB -0.320 37.373 38.460 -1.279 0.000 1.004 62 Y HN -0.267 nan 8.280 nan 0.000 0.501 63 F N 3.269 123.055 119.950 -0.273 0.000 2.578 63 F HA 0.175 4.702 4.527 0.000 0.000 0.376 63 F C 0.358 175.938 175.800 -0.367 0.000 1.085 63 F CA -0.117 57.630 58.000 -0.422 0.000 1.260 63 F CB 0.182 38.880 39.000 -0.503 0.000 1.095 63 F HN -0.049 nan 8.300 nan 0.000 0.573 64 K N 4.631 124.982 120.400 -0.081 0.000 2.306 64 K HA 0.363 4.683 4.320 0.000 0.000 0.236 64 K C -1.881 174.592 176.600 -0.212 0.000 1.013 64 K CA -1.946 54.229 56.287 -0.187 0.000 0.857 64 K CB 0.892 33.214 32.500 -0.297 0.000 1.214 64 K HN 0.071 nan 8.250 nan 0.000 0.449 65 P HA -0.149 nan 4.420 nan 0.000 0.218 65 P C -1.565 175.723 177.300 -0.020 0.000 1.154 65 P CA 1.788 64.950 63.100 0.104 0.000 0.872 65 P CB -0.545 31.188 31.700 0.055 0.000 0.790 66 P HA -0.149 nan 4.420 nan 0.000 0.218 66 P C 1.171 178.376 177.300 -0.158 0.000 1.149 66 P CA 1.457 64.442 63.100 -0.192 0.000 0.817 66 P CB -0.418 31.105 31.700 -0.296 0.000 0.785 67 H N -2.350 116.621 119.070 -0.166 0.000 2.326 67 H HA -0.047 4.510 4.556 0.000 0.000 0.301 67 H C 1.491 176.717 175.328 -0.169 0.000 1.081 67 H CA 0.843 56.787 56.048 -0.173 0.000 1.334 67 H CB -0.554 29.012 29.762 -0.326 0.000 1.385 67 H HN 0.058 nan 8.280 nan 0.000 0.504 68 F N 0.847 120.831 119.950 0.057 0.000 2.333 68 F HA -0.100 4.427 4.527 0.000 0.000 0.300 68 F C 2.319 178.113 175.800 -0.010 0.000 1.083 68 F CA 0.946 58.904 58.000 -0.071 0.000 1.395 68 F CB -0.171 38.723 39.000 -0.177 0.000 1.056 68 F HN 0.172 nan 8.300 nan 0.000 0.529 69 E N -0.035 120.241 120.200 0.127 0.000 2.051 69 E HA -0.081 4.269 4.350 0.000 0.000 0.189 69 E C 2.289 178.877 176.600 -0.019 0.000 0.979 69 E CA 1.353 57.786 56.400 0.054 0.000 0.803 69 E CB -0.234 29.474 29.700 0.014 0.000 0.761 69 E HN 0.081 nan 8.360 nan 0.000 0.451 70 S N -0.808 114.846 115.700 -0.078 0.000 2.402 70 S HA -0.064 4.406 4.470 0.000 0.000 0.229 70 S C -0.188 174.112 174.600 -0.500 0.000 1.021 70 S CA 0.700 58.724 58.200 -0.293 0.000 0.974 70 S CB -0.133 62.849 63.200 -0.364 0.000 0.800 70 S HN 0.254 nan 8.310 nan 0.000 0.484 71 Y N 0.407 120.705 120.300 -0.003 0.000 2.863 71 Y HA 0.367 4.917 4.550 0.000 0.000 0.348 71 Y C -2.285 173.628 175.900 0.020 0.000 1.028 71 Y CA -2.473 55.620 58.100 -0.011 0.000 1.213 71 Y CB 0.771 39.188 38.460 -0.071 0.000 1.120 71 Y HN 0.084 nan 8.280 nan 0.000 0.598 72 P HA -0.208 nan 4.420 nan 0.000 0.223 72 P C 1.277 178.654 177.300 0.129 0.000 1.144 72 P CA 1.429 64.599 63.100 0.117 0.000 0.783 72 P CB 0.414 32.157 31.700 0.072 0.000 0.771 73 E N -0.574 119.704 120.200 0.130 0.000 2.442 73 E HA -0.045 4.305 4.350 0.000 0.000 0.195 73 E C 1.739 178.394 176.600 0.093 0.000 1.030 73 E CA 0.191 56.654 56.400 0.106 0.000 0.869 73 E CB -1.025 28.734 29.700 0.098 0.000 0.857 73 E HN 0.138 nan 8.360 nan 0.000 0.505 74 L N 2.265 123.546 121.223 0.097 0.000 1.990 74 L HA -0.231 4.110 4.340 0.000 0.000 0.213 74 L C 2.396 179.327 176.870 0.102 0.000 1.072 74 L CA 2.001 56.859 54.840 0.030 0.000 0.755 74 L CB -1.006 41.029 42.059 -0.040 0.000 0.889 74 L HN 0.186 nan 8.230 nan 0.000 0.432 75 H N -1.009 118.172 119.070 0.185 0.000 2.289 75 H HA -0.155 4.401 4.556 0.000 0.000 0.296 75 H C 2.127 177.435 175.328 -0.033 0.000 1.091 75 H CA 2.140 58.249 56.048 0.102 0.000 1.274 75 H CB -0.754 29.020 29.762 0.020 0.000 1.364 75 H HN 0.377 nan 8.280 nan 0.000 0.490 76 T N 1.703 116.319 114.554 0.104 0.000 2.746 76 T HA -0.116 4.234 4.350 0.000 0.000 0.267 76 T C 2.236 176.878 174.700 -0.096 0.000 1.039 76 T CA 0.995 63.087 62.100 -0.013 0.000 1.142 76 T CB -0.444 68.427 68.868 0.006 0.000 0.866 76 T HN 0.069 nan 8.240 nan 0.000 0.444 77 L N 1.409 122.593 121.223 -0.066 0.000 1.989 77 L HA -0.057 4.283 4.340 0.000 0.000 0.211 77 L C 2.450 179.201 176.870 -0.197 0.000 1.071 77 L CA 1.670 56.431 54.840 -0.133 0.000 0.749 77 L CB -0.851 41.187 42.059 -0.036 0.000 0.890 77 L HN 0.081 nan 8.230 nan 0.000 0.431 78 V N 0.286 120.139 119.914 -0.102 0.000 2.343 78 V HA -0.301 3.819 4.120 0.000 0.000 0.247 78 V C 2.530 178.487 176.094 -0.228 0.000 1.051 78 V CA 2.036 64.270 62.300 -0.110 0.000 1.036 78 V CB -1.053 30.762 31.823 -0.015 0.000 0.654 78 V HN 0.627 nan 8.190 nan 0.000 0.451 79 N N 0.239 118.778 118.700 -0.269 0.000 2.104 79 N HA -0.221 4.519 4.740 0.000 0.000 0.190 79 N C 1.866 177.221 175.510 -0.259 0.000 1.024 79 N CA 1.858 54.735 53.050 -0.289 0.000 0.853 79 N CB 0.012 38.346 38.487 -0.255 0.000 1.008 79 N HN 0.631 nan 8.380 nan 0.000 0.424 80 E N 0.195 120.201 120.200 -0.324 0.000 2.150 80 E HA -0.092 4.258 4.350 0.000 0.000 0.193 80 E C 1.980 178.284 176.600 -0.493 0.000 0.985 80 E CA 0.825 56.964 56.400 -0.435 0.000 0.814 80 E CB -0.070 29.227 29.700 -0.670 0.000 0.752 80 E HN 0.415 nan 8.360 nan 0.000 0.466 81 A N 1.332 123.870 122.820 -0.470 0.000 1.898 81 A HA -0.150 4.170 4.320 0.000 0.000 0.216 81 A C 2.560 180.107 177.584 -0.062 0.000 1.181 81 A CA 1.603 53.529 52.037 -0.184 0.000 0.620 81 A CB -0.809 18.152 19.000 -0.065 0.000 0.819 81 A HN 0.233 nan 8.150 nan 0.000 0.442 82 V N -2.161 117.691 119.914 -0.104 0.000 2.548 82 V HA -0.155 3.965 4.120 0.000 0.000 0.249 82 V C 1.965 178.026 176.094 -0.056 0.000 1.055 82 V CA 2.203 64.462 62.300 -0.069 0.000 1.065 82 V CB -0.850 30.911 31.823 -0.104 0.000 0.681 82 V HN 0.470 nan 8.190 nan 0.000 0.462 83 K N 1.089 121.440 120.400 -0.081 0.000 2.148 83 K HA 0.105 4.425 4.320 0.000 0.000 0.204 83 K C 2.402 179.000 176.600 -0.004 0.000 1.050 83 K CA 1.349 57.605 56.287 -0.051 0.000 0.942 83 K CB -0.442 32.016 32.500 -0.069 0.000 0.724 83 K HN 0.586 nan 8.250 nan 0.000 0.446 84 A N 1.197 124.033 122.820 0.028 0.000 1.930 84 A HA -0.106 4.214 4.320 0.000 0.000 0.217 84 A C 2.045 179.667 177.584 0.064 0.000 1.175 84 A CA 1.147 53.243 52.037 0.099 0.000 0.627 84 A CB -0.463 18.685 19.000 0.246 0.000 0.815 84 A HN 0.146 nan 8.150 nan 0.000 0.443 85 L N -0.834 120.416 121.223 0.044 0.000 2.109 85 L HA -0.114 4.226 4.340 0.000 0.000 0.207 85 L C 2.835 179.715 176.870 0.016 0.000 1.086 85 L CA 1.259 56.118 54.840 0.032 0.000 0.760 85 L CB -0.365 41.711 42.059 0.027 0.000 0.910 85 L HN 0.299 nan 8.230 nan 0.000 0.437 86 S N -0.076 115.627 115.700 0.005 0.000 2.368 86 S HA -0.195 4.275 4.470 0.000 0.000 0.225 86 S C 2.178 176.780 174.600 0.002 0.000 1.030 86 S CA 1.291 59.489 58.200 -0.003 0.000 0.999 86 S CB -0.273 62.919 63.200 -0.013 0.000 0.844 86 S HN 0.501 nan 8.310 nan 0.000 0.459 87 A N 1.262 124.088 122.820 0.010 0.000 1.933 87 A HA 0.121 4.441 4.320 0.000 0.000 0.218 87 A C 2.292 179.883 177.584 0.013 0.000 1.175 87 A CA 1.647 53.692 52.037 0.013 0.000 0.628 87 A CB -0.891 18.124 19.000 0.025 0.000 0.814 87 A HN 0.519 nan 8.150 nan 0.000 0.444 88 A N -0.304 122.526 122.820 0.017 0.000 1.969 88 A HA -0.090 4.230 4.320 0.000 0.000 0.218 88 A C 2.063 179.649 177.584 0.004 0.000 1.169 88 A CA 1.577 53.622 52.037 0.013 0.000 0.635 88 A CB -0.342 18.670 19.000 0.020 0.000 0.810 88 A HN 0.537 nan 8.150 nan 0.000 0.445 89 K N -0.247 120.154 120.400 0.002 0.000 2.057 89 K HA -0.067 4.253 4.320 0.000 0.000 0.207 89 K C 1.875 178.469 176.600 -0.010 0.000 1.049 89 K CA 1.212 57.495 56.287 -0.006 0.000 0.931 89 K CB -0.258 32.237 32.500 -0.008 0.000 0.714 89 K HN 0.417 nan 8.250 nan 0.000 0.440 90 A N 0.733 123.549 122.820 -0.006 0.000 2.259 90 A HA 0.035 4.355 4.320 0.000 0.000 0.208 90 A C 0.641 178.222 177.584 -0.006 0.000 1.201 90 A CA 0.209 52.242 52.037 -0.007 0.000 0.824 90 A CB 0.055 19.052 19.000 -0.005 0.000 0.838 90 A HN 0.152 nan 8.150 nan 0.000 0.485 91 S N -1.836 113.862 115.700 -0.004 0.000 2.569 91 S HA 0.449 4.919 4.470 0.000 0.000 0.280 91 S C 0.713 175.312 174.600 -0.002 0.000 1.111 91 S CA 0.323 58.522 58.200 -0.001 0.000 0.887 91 S CB 1.499 64.702 63.200 0.004 0.000 1.095 91 S HN 0.527 nan 8.310 nan 0.000 0.476 92 T N -0.660 113.895 114.554 0.001 0.000 3.069 92 T HA 0.229 4.580 4.350 0.000 0.000 0.252 92 T C 0.124 174.832 174.700 0.012 0.000 1.053 92 T CA -0.095 62.008 62.100 0.005 0.000 0.964 92 T CB -0.213 68.660 68.868 0.009 0.000 1.005 92 T HN 0.495 nan 8.240 nan 0.000 0.532 93 D N 2.918 123.324 120.400 0.010 0.000 2.343 93 D HA 0.223 4.863 4.640 0.000 0.000 0.255 93 D C -1.706 174.601 176.300 0.011 0.000 1.187 93 D CA -2.445 51.561 54.000 0.011 0.000 0.875 93 D CB 1.812 42.617 40.800 0.008 0.000 1.136 93 D HN 0.017 nan 8.370 nan 0.000 0.469 94 P HA -0.092 nan 4.420 nan 0.000 0.221 94 P C 0.858 178.161 177.300 0.006 0.000 1.145 94 P CA 1.060 64.167 63.100 0.012 0.000 0.795 94 P CB 0.199 31.907 31.700 0.014 0.000 0.775 95 A N -0.211 122.610 122.820 0.003 0.000 1.972 95 A HA -0.196 4.124 4.320 0.000 0.000 0.219 95 A C 2.244 179.827 177.584 -0.003 0.000 1.169 95 A CA 2.416 54.450 52.037 -0.004 0.000 0.635 95 A CB -1.905 17.093 19.000 -0.004 0.000 0.810 95 A HN 0.347 nan 8.150 nan 0.000 0.446 96 T N -2.874 111.683 114.554 0.005 0.000 2.821 96 T HA 0.043 4.394 4.350 0.000 0.000 0.267 96 T C 1.916 176.625 174.700 0.016 0.000 1.046 96 T CA 1.511 63.618 62.100 0.012 0.000 1.139 96 T CB -0.871 68.006 68.868 0.015 0.000 0.871 96 T HN 0.381 nan 8.240 nan 0.000 0.454 97 G N 0.930 109.738 108.800 0.013 0.000 2.408 97 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 97 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 97 G C 1.631 176.537 174.900 0.010 0.000 1.150 97 G CA 0.955 46.064 45.100 0.016 0.000 0.776 97 G HN 0.553 nan 8.290 nan 0.000 0.542 98 Q N 0.673 120.472 119.800 -0.002 0.000 2.084 98 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 98 Q C 2.374 178.349 176.000 -0.042 0.000 0.978 98 Q CA 1.976 57.768 55.803 -0.018 0.000 0.844 98 Q CB -0.347 28.377 28.738 -0.023 0.000 0.898 98 Q HN 0.514 nan 8.270 nan 0.000 0.426 99 K N -0.843 119.528 120.400 -0.048 0.000 2.063 99 K HA -0.156 4.164 4.320 0.000 0.000 0.208 99 K C 1.883 178.443 176.600 -0.066 0.000 1.048 99 K CA 1.287 57.509 56.287 -0.109 0.000 0.928 99 K CB -0.330 32.137 32.500 -0.055 0.000 0.713 99 K HN 0.285 nan 8.250 nan 0.000 0.442 100 A N 1.190 124.040 122.820 0.049 0.000 1.877 100 A HA -0.134 4.186 4.320 0.000 0.000 0.216 100 A C 2.106 179.745 177.584 0.092 0.000 1.186 100 A CA 1.295 53.408 52.037 0.126 0.000 0.620 100 A CB -0.629 18.424 19.000 0.089 0.000 0.822 100 A HN 0.319 nan 8.150 nan 0.000 0.443 101 L N -0.433 120.812 121.223 0.036 0.000 2.083 101 L HA -0.208 4.132 4.340 0.000 0.000 0.209 101 L C 2.009 178.887 176.870 0.013 0.000 1.083 101 L CA 1.436 56.292 54.840 0.027 0.000 0.752 101 L CB -0.590 41.475 42.059 0.010 0.000 0.899 101 L HN 0.339 nan 8.230 nan 0.000 0.433 102 D N -1.010 119.363 120.400 -0.046 0.000 2.144 102 D HA -0.184 4.457 4.640 0.000 0.000 0.200 102 D C 2.076 178.350 176.300 -0.043 0.000 0.978 102 D CA 1.292 55.239 54.000 -0.088 0.000 0.833 102 D CB -0.152 40.531 40.800 -0.195 0.000 0.961 102 D HN 0.257 nan 8.370 nan 0.000 0.470 103 Y N 1.027 121.337 120.300 0.017 0.000 2.242 103 Y HA -0.021 4.529 4.550 0.000 0.000 0.291 103 Y C 2.427 178.341 175.900 0.023 0.000 1.137 103 Y CA 0.186 58.297 58.100 0.018 0.000 1.181 103 Y CB -0.547 37.920 38.460 0.012 0.000 0.989 103 Y HN -0.028 nan 8.280 nan 0.000 0.527 104 I N -0.698 119.983 120.570 0.186 0.000 2.286 104 I HA -0.328 3.842 4.170 0.000 0.000 0.248 104 I C 2.519 178.693 176.117 0.095 0.000 1.115 104 I CA 1.183 62.551 61.300 0.114 0.000 1.392 104 I CB -0.587 37.460 38.000 0.078 0.000 1.065 104 I HN 0.155 nan 8.210 nan 0.000 0.418 105 A N 0.100 122.971 122.820 0.085 0.000 1.933 105 A HA -0.248 4.072 4.320 0.000 0.000 0.218 105 A C 2.262 179.904 177.584 0.097 0.000 1.175 105 A CA 1.495 53.580 52.037 0.080 0.000 0.628 105 A CB -0.515 18.515 19.000 0.051 0.000 0.814 105 A HN 0.467 nan 8.150 nan 0.000 0.444 106 Q N -0.650 119.212 119.800 0.104 0.000 2.046 106 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 106 Q C 2.056 178.110 176.000 0.090 0.000 0.975 106 Q CA 1.499 57.364 55.803 0.103 0.000 0.836 106 Q CB -0.284 28.537 28.738 0.137 0.000 0.896 106 Q HN 0.749 nan 8.270 nan 0.000 0.428 107 I N 0.794 121.424 120.570 0.100 0.000 2.226 107 I HA -0.268 3.902 4.170 0.000 0.000 0.245 107 I C 1.987 178.187 176.117 0.137 0.000 1.100 107 I CA 1.246 62.603 61.300 0.096 0.000 1.374 107 I CB -0.235 37.836 38.000 0.119 0.000 1.057 107 I HN 0.202 nan 8.210 nan 0.000 0.413 108 D N 1.030 121.508 120.400 0.129 0.000 2.149 108 D HA -0.250 4.390 4.640 0.000 0.000 0.198 108 D C 2.176 178.669 176.300 0.321 0.000 0.990 108 D CA 1.395 55.505 54.000 0.183 0.000 0.839 108 D CB 0.022 40.936 40.800 0.190 0.000 0.948 108 D HN 0.134 nan 8.370 nan 0.000 0.460 109 K N -0.138 120.401 120.400 0.232 0.000 2.025 109 K HA -0.083 4.238 4.320 0.000 0.000 0.207 109 K C 2.209 178.902 176.600 0.155 0.000 1.049 109 K CA 1.042 57.462 56.287 0.223 0.000 0.933 109 K CB -0.150 32.431 32.500 0.135 0.000 0.714 109 K HN 0.202 nan 8.250 nan 0.000 0.438 110 I N 0.592 121.175 120.570 0.021 0.000 2.286 110 I HA -0.244 3.926 4.170 0.000 0.000 0.248 110 I C 2.171 178.237 176.117 -0.085 0.000 1.115 110 I CA 0.918 62.083 61.300 -0.226 0.000 1.392 110 I CB -0.269 37.422 38.000 -0.514 0.000 1.065 110 I HN 0.188 nan 8.210 nan 0.000 0.418 111 F N 0.926 120.838 119.950 -0.064 0.000 2.095 111 F HA -0.256 4.271 4.527 0.000 0.000 0.298 111 F C 2.025 177.656 175.800 -0.281 0.000 1.104 111 F CA 1.675 59.568 58.000 -0.178 0.000 1.232 111 F CB -0.530 38.222 39.000 -0.413 0.000 0.987 111 F HN -0.002 nan 8.300 nan 0.000 0.475 112 W N 0.869 122.176 121.300 0.011 0.000 2.425 112 W HA -0.062 4.598 4.660 0.000 0.000 0.277 112 W C 2.361 178.830 176.519 -0.083 0.000 1.231 112 W CA 1.089 58.391 57.345 -0.072 0.000 1.248 112 W CB -0.356 29.138 29.460 0.056 0.000 1.117 112 W HN 0.073 nan 8.180 nan 0.000 0.568 113 E N -0.509 119.775 120.200 0.139 0.000 2.107 113 E HA -0.175 4.175 4.350 0.000 0.000 0.191 113 E C 2.242 178.898 176.600 0.094 0.000 0.982 113 E CA 1.845 58.327 56.400 0.137 0.000 0.809 113 E CB -0.274 29.536 29.700 0.183 0.000 0.756 113 E HN 0.262 nan 8.360 nan 0.000 0.459 114 T N -0.636 113.912 114.554 -0.010 0.000 2.995 114 T HA -0.015 4.335 4.350 0.000 0.000 0.269 114 T C 1.693 176.358 174.700 -0.058 0.000 1.091 114 T CA 0.469 62.564 62.100 -0.008 0.000 1.128 114 T CB 0.101 68.842 68.868 -0.212 0.000 0.891 114 T HN -0.119 nan 8.240 nan 0.000 0.492 115 K N 1.956 122.245 120.400 -0.184 0.000 2.116 115 K HA 0.036 4.356 4.320 0.000 0.000 0.203 115 K C 2.400 179.012 176.600 0.020 0.000 1.052 115 K CA 1.360 57.559 56.287 -0.146 0.000 0.952 115 K CB -0.277 32.061 32.500 -0.269 0.000 0.729 115 K HN 0.724 nan 8.250 nan 0.000 0.446 116 K N 0.624 121.067 120.400 0.071 0.000 2.148 116 K HA 0.059 4.379 4.320 0.000 0.000 0.204 116 K C 1.186 177.824 176.600 0.064 0.000 1.050 116 K CA 0.687 57.026 56.287 0.086 0.000 0.942 116 K CB -0.158 32.403 32.500 0.101 0.000 0.724 116 K HN -0.052 nan 8.250 nan 0.000 0.446 117 A N 0.000 122.858 122.820 0.064 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.071 52.037 0.056 0.000 0.836 117 A CB 0.000 19.046 19.000 0.077 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486