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 1q0g_1_C 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 0.000 175.278 175.328 -0.084 0.000 0.993 1 H CA 0.000 55.803 56.048 -0.408 0.000 1.023 1 H CB 0.000 29.619 29.762 -0.239 0.000 1.292 2 C N -0.046 118.977 119.300 -0.462 0.000 2.791 2 C HA 0.327 4.788 4.460 0.002 0.000 0.270 2 C C 0.929 175.866 174.990 -0.089 0.000 1.257 2 C CA 0.467 59.330 59.018 -0.259 0.000 1.699 2 C CB -0.232 27.304 27.740 -0.340 0.000 1.904 2 C HN 0.551 nan 8.230 nan 0.000 0.603 3 D N -0.804 119.568 120.400 -0.047 0.000 3.090 3 D HA -0.164 4.477 4.640 0.002 0.000 0.215 3 D C 0.590 176.890 176.300 0.001 0.000 1.140 3 D CA 0.908 54.920 54.000 0.021 0.000 0.937 3 D CB -1.389 39.440 40.800 0.048 0.000 1.108 3 D HN 0.517 nan 8.370 nan 0.000 0.420 4 L N 0.680 121.883 121.223 -0.035 0.000 2.027 4 L HA 0.173 4.514 4.340 0.002 0.000 0.206 4 L C -1.006 175.862 176.870 -0.003 0.000 1.074 4 L CA 1.479 56.303 54.840 -0.025 0.000 0.745 4 L CB -1.186 40.845 42.059 -0.047 0.000 0.898 4 L HN 0.173 nan 8.230 nan 0.000 0.433 5 P HA 0.162 nan 4.420 nan 0.000 0.282 5 P C 0.302 177.584 177.300 -0.029 0.000 1.259 5 P CA -0.113 62.989 63.100 0.003 0.000 0.826 5 P CB 1.412 33.153 31.700 0.068 0.000 1.064 6 C N -2.123 117.123 119.300 -0.090 0.000 2.865 6 C HA 0.535 4.996 4.460 0.002 0.000 0.280 6 C C 1.594 176.555 174.990 -0.049 0.000 1.255 6 C CA 0.456 59.419 59.018 -0.093 0.000 1.705 6 C CB -1.063 26.575 27.740 -0.170 0.000 2.080 6 C HN 0.806 nan 8.230 nan 0.000 0.591 7 G N 0.841 109.624 108.800 -0.028 0.000 2.159 7 G HA2 -0.187 3.774 3.960 0.002 0.000 0.256 7 G HA3 -0.187 3.774 3.960 0.002 0.000 0.256 7 G C -0.125 174.828 174.900 0.088 0.000 0.977 7 G CA 0.358 45.518 45.100 0.100 0.000 0.652 7 G HN 0.931 nan 8.290 nan 0.000 0.531 8 V N 0.802 120.657 119.914 -0.099 0.000 2.357 8 V HA 0.737 4.858 4.120 0.002 0.000 0.284 8 V C -0.348 175.651 176.094 -0.159 0.000 1.018 8 V CA -0.684 61.604 62.300 -0.019 0.000 0.841 8 V CB 0.774 32.623 31.823 0.043 0.000 0.991 8 V HN 0.280 nan 8.190 nan 0.000 0.437 9 Y N 2.087 122.420 120.300 0.055 0.000 2.562 9 Y HA 0.730 5.282 4.550 0.003 0.000 0.345 9 Y C -0.364 175.325 175.900 -0.352 0.000 1.045 9 Y CA -1.025 56.988 58.100 -0.145 0.000 1.028 9 Y CB 2.410 40.762 38.460 -0.181 0.000 1.297 9 Y HN 0.532 nan 8.280 nan 0.000 0.463 10 D N 1.532 121.660 120.400 -0.454 0.000 2.614 10 D HA 0.226 4.867 4.640 0.002 0.000 0.203 10 D C -2.589 173.316 176.300 -0.657 0.000 1.312 10 D CA -1.613 52.019 54.000 -0.614 0.000 0.889 10 D CB 2.607 43.275 40.800 -0.220 0.000 1.615 10 D HN 0.125 nan 8.370 nan 0.000 0.567 11 P HA -0.027 nan 4.420 nan 0.000 0.226 11 P C 1.075 178.208 177.300 -0.279 0.000 1.146 11 P CA 0.887 63.668 63.100 -0.531 0.000 0.773 11 P CB 0.293 31.689 31.700 -0.506 0.000 0.772 12 A N -0.246 122.439 122.820 -0.225 0.000 1.978 12 A HA -0.281 4.040 4.320 0.002 0.000 0.220 12 A C 2.191 179.663 177.584 -0.187 0.000 1.170 12 A CA 1.523 53.481 52.037 -0.132 0.000 0.636 12 A CB -0.992 17.962 19.000 -0.076 0.000 0.810 12 A HN 0.243 nan 8.150 nan 0.000 0.448 13 Q N -0.752 118.855 119.800 -0.321 0.000 2.050 13 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 13 Q C 2.502 178.285 176.000 -0.360 0.000 0.980 13 Q CA 1.442 56.947 55.803 -0.495 0.000 0.840 13 Q CB -0.381 27.797 28.738 -0.932 0.000 0.898 13 Q HN 0.688 nan 8.270 nan 0.000 0.424 14 A N 1.296 123.982 122.820 -0.223 0.000 1.898 14 A HA -0.208 4.113 4.320 0.002 0.000 0.216 14 A C 2.056 179.647 177.584 0.013 0.000 1.181 14 A CA 1.486 53.535 52.037 0.019 0.000 0.620 14 A CB -0.508 18.511 19.000 0.032 0.000 0.819 14 A HN 0.228 nan 8.150 nan 0.000 0.442 15 R N -0.184 120.295 120.500 -0.035 0.000 2.073 15 R HA -0.094 4.247 4.340 0.002 0.000 0.234 15 R C 1.926 178.226 176.300 -0.001 0.000 1.134 15 R CA 1.824 57.919 56.100 -0.009 0.000 0.952 15 R CB -0.430 29.861 30.300 -0.015 0.000 0.850 15 R HN 0.554 nan 8.270 nan 0.000 0.433 16 I N 0.997 121.556 120.570 -0.019 0.000 2.208 16 I HA -0.252 3.919 4.170 0.002 0.000 0.245 16 I C 2.119 178.248 176.117 0.020 0.000 1.097 16 I CA 1.169 62.465 61.300 -0.006 0.000 1.363 16 I CB -0.309 37.678 38.000 -0.023 0.000 1.051 16 I HN 0.212 nan 8.210 nan 0.000 0.413 17 E N 1.021 121.247 120.200 0.043 0.000 2.106 17 E HA -0.148 4.203 4.350 0.002 0.000 0.192 17 E C 2.353 178.984 176.600 0.052 0.000 0.984 17 E CA 1.390 57.830 56.400 0.067 0.000 0.806 17 E CB -0.290 29.486 29.700 0.127 0.000 0.750 17 E HN 0.505 nan 8.360 nan 0.000 0.458 18 A N 1.306 124.155 122.820 0.049 0.000 1.969 18 A HA -0.176 4.145 4.320 0.002 0.000 0.218 18 A C 2.009 179.612 177.584 0.032 0.000 1.169 18 A CA 1.272 53.334 52.037 0.042 0.000 0.635 18 A CB -0.357 18.670 19.000 0.046 0.000 0.810 18 A HN 0.190 nan 8.150 nan 0.000 0.445 19 E N -0.268 119.948 120.200 0.026 0.000 2.106 19 E HA -0.101 4.250 4.350 0.002 0.000 0.192 19 E C 2.206 178.820 176.600 0.023 0.000 0.984 19 E CA 1.187 57.600 56.400 0.021 0.000 0.806 19 E CB -0.103 29.607 29.700 0.016 0.000 0.750 19 E HN 0.558 nan 8.360 nan 0.000 0.458 20 S N 0.243 115.958 115.700 0.025 0.000 2.383 20 S HA -0.115 4.357 4.470 0.002 0.000 0.227 20 S C 2.153 176.767 174.600 0.023 0.000 1.026 20 S CA 0.633 58.848 58.200 0.025 0.000 0.981 20 S CB -0.049 63.167 63.200 0.026 0.000 0.818 20 S HN 0.060 nan 8.310 nan 0.000 0.472 21 V N 1.979 121.907 119.914 0.023 0.000 2.287 21 V HA -0.226 3.896 4.120 0.002 0.000 0.248 21 V C 2.419 178.524 176.094 0.019 0.000 1.053 21 V CA 1.934 64.245 62.300 0.019 0.000 1.027 21 V CB -0.500 31.336 31.823 0.022 0.000 0.646 21 V HN 0.443 nan 8.190 nan 0.000 0.447 22 K N -0.018 120.395 120.400 0.022 0.000 2.057 22 K HA -0.148 4.173 4.320 0.002 0.000 0.206 22 K C 2.208 178.823 176.600 0.026 0.000 1.050 22 K CA 1.440 57.740 56.287 0.022 0.000 0.935 22 K CB -0.328 32.184 32.500 0.019 0.000 0.715 22 K HN 0.420 nan 8.250 nan 0.000 0.439 23 A N 1.324 124.161 122.820 0.028 0.000 1.940 23 A HA -0.150 4.171 4.320 0.002 0.000 0.219 23 A C 2.051 179.665 177.584 0.049 0.000 1.176 23 A CA 1.481 53.540 52.037 0.036 0.000 0.631 23 A CB -0.551 18.469 19.000 0.035 0.000 0.814 23 A HN 0.352 nan 8.150 nan 0.000 0.446 24 I N -0.692 119.902 120.570 0.040 0.000 2.252 24 I HA -0.299 3.872 4.170 0.002 0.000 0.245 24 I C 2.752 178.895 176.117 0.043 0.000 1.102 24 I CA 1.429 62.752 61.300 0.039 0.000 1.385 24 I CB -0.427 37.573 38.000 0.000 0.000 1.064 24 I HN 0.433 nan 8.210 nan 0.000 0.414 25 Q N 0.523 120.341 119.800 0.030 0.000 2.124 25 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 25 Q C 2.067 178.097 176.000 0.050 0.000 0.977 25 Q CA 1.501 57.323 55.803 0.031 0.000 0.850 25 Q CB -0.122 28.629 28.738 0.021 0.000 0.901 25 Q HN 0.552 nan 8.270 nan 0.000 0.429 26 E N 0.812 121.042 120.200 0.051 0.000 2.072 26 E HA -0.164 4.187 4.350 0.002 0.000 0.191 26 E C 1.857 178.504 176.600 0.079 0.000 0.985 26 E CA 0.890 57.321 56.400 0.052 0.000 0.801 26 E CB 0.055 29.779 29.700 0.041 0.000 0.750 26 E HN 0.241 nan 8.360 nan 0.000 0.452 27 K N 0.271 120.741 120.400 0.116 0.000 2.148 27 K HA -0.043 4.278 4.320 0.002 0.000 0.204 27 K C 2.028 178.802 176.600 0.290 0.000 1.050 27 K CA 0.985 57.385 56.287 0.187 0.000 0.942 27 K CB -0.045 32.627 32.500 0.286 0.000 0.724 27 K HN 0.134 nan 8.250 nan 0.000 0.446 28 M N 0.151 119.900 119.600 0.248 0.000 2.446 28 M HA -0.095 4.386 4.480 0.002 0.000 0.263 28 M C 2.055 178.452 176.300 0.162 0.000 1.066 28 M CA 1.019 56.463 55.300 0.241 0.000 1.087 28 M CB -0.083 32.570 32.600 0.089 0.000 1.406 28 M HN 0.165 nan 8.290 nan 0.000 0.459 29 A N -0.229 122.656 122.820 0.109 0.000 2.132 29 A HA 0.314 4.635 4.320 0.002 0.000 0.213 29 A C 2.048 179.663 177.584 0.050 0.000 1.154 29 A CA 1.100 53.177 52.037 0.066 0.000 0.753 29 A CB -0.301 18.727 19.000 0.045 0.000 0.826 29 A HN 0.434 nan 8.150 nan 0.000 0.469 30 A N -0.878 121.971 122.820 0.049 0.000 2.348 30 A HA 0.309 4.630 4.320 0.002 0.000 0.224 30 A C 0.427 177.987 177.584 -0.041 0.000 1.227 30 A CA 0.059 52.096 52.037 -0.001 0.000 0.885 30 A CB -0.060 18.928 19.000 -0.019 0.000 0.933 30 A HN 0.308 nan 8.150 nan 0.000 0.506 31 N N 0.616 119.314 118.700 -0.004 0.000 2.599 31 N HA 0.117 4.858 4.740 0.002 0.000 0.283 31 N C -1.106 174.468 175.510 0.108 0.000 1.160 31 N CA -0.174 52.847 53.050 -0.049 0.000 0.869 31 N CB 1.416 39.668 38.487 -0.391 0.000 1.448 31 N HN 0.182 nan 8.380 nan 0.000 0.535 32 D N 0.914 121.355 120.400 0.069 0.000 2.328 32 D HA 0.009 4.650 4.640 0.002 0.000 0.226 32 D C 0.020 176.377 176.300 0.095 0.000 1.066 32 D CA -0.174 53.876 54.000 0.084 0.000 0.861 32 D CB -0.187 40.641 40.800 0.047 0.000 0.912 32 D HN 0.511 nan 8.370 nan 0.000 0.521 33 D N 0.061 120.532 120.400 0.118 0.000 2.493 33 D HA -0.066 4.576 4.640 0.002 0.000 0.240 33 D C 1.335 177.721 176.300 0.144 0.000 1.142 33 D CA -0.373 53.705 54.000 0.131 0.000 0.872 33 D CB 0.713 41.601 40.800 0.146 0.000 1.173 33 D HN -0.041 nan 8.370 nan 0.000 0.467 34 L N 4.635 125.902 121.223 0.072 0.000 1.989 34 L HA -0.201 4.140 4.340 0.002 0.000 0.211 34 L C 1.553 178.363 176.870 -0.099 0.000 1.071 34 L CA 2.053 56.865 54.840 -0.047 0.000 0.749 34 L CB -0.855 41.111 42.059 -0.156 0.000 0.890 34 L HN 0.672 nan 8.230 nan 0.000 0.431 35 H N -2.210 116.903 119.070 0.072 0.000 2.423 35 H HA -0.130 4.427 4.556 0.002 0.000 0.297 35 H C 1.720 177.097 175.328 0.081 0.000 1.075 35 H CA 1.935 58.021 56.048 0.062 0.000 1.342 35 H CB -0.312 29.487 29.762 0.062 0.000 1.395 35 H HN 0.439 nan 8.280 nan 0.000 0.530 36 F N 1.489 121.497 119.950 0.097 0.000 2.146 36 F HA -0.168 4.359 4.527 0.001 0.000 0.298 36 F C 2.087 177.902 175.800 0.026 0.000 1.096 36 F CA 1.079 59.112 58.000 0.055 0.000 1.275 36 F CB -0.017 39.008 39.000 0.042 0.000 1.008 36 F HN 0.030 nan 8.300 nan 0.000 0.480 37 Q N 0.568 120.357 119.800 -0.018 0.000 2.124 37 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 37 Q C 2.500 178.403 176.000 -0.162 0.000 0.977 37 Q CA 1.943 57.678 55.803 -0.113 0.000 0.850 37 Q CB -0.530 28.202 28.738 -0.011 0.000 0.901 37 Q HN 0.523 nan 8.270 nan 0.000 0.429 38 I N 0.247 120.746 120.570 -0.118 0.000 2.163 38 I HA -0.285 3.887 4.170 0.002 0.000 0.240 38 I C 2.528 178.573 176.117 -0.120 0.000 1.081 38 I CA 1.132 62.370 61.300 -0.103 0.000 1.353 38 I CB -0.249 37.703 38.000 -0.081 0.000 1.054 38 I HN 0.143 nan 8.210 nan 0.000 0.407 39 R N 0.790 121.209 120.500 -0.136 0.000 2.081 39 R HA -0.145 4.196 4.340 0.002 0.000 0.235 39 R C 2.455 178.617 176.300 -0.230 0.000 1.131 39 R CA 1.535 57.548 56.100 -0.145 0.000 0.960 39 R CB -0.547 29.688 30.300 -0.109 0.000 0.856 39 R HN 0.378 nan 8.270 nan 0.000 0.436 40 A N 0.510 123.078 122.820 -0.420 0.000 1.902 40 A HA -0.156 4.165 4.320 0.002 0.000 0.217 40 A C 2.187 179.648 177.584 -0.205 0.000 1.181 40 A CA 1.947 53.743 52.037 -0.401 0.000 0.623 40 A CB -0.776 17.853 19.000 -0.617 0.000 0.818 40 A HN 0.281 nan 8.150 nan 0.000 0.443 41 T N -0.377 114.076 114.554 -0.169 0.000 2.708 41 T HA -0.109 4.242 4.350 0.002 0.000 0.266 41 T C 1.896 176.550 174.700 -0.077 0.000 1.037 41 T CA 1.521 63.561 62.100 -0.100 0.000 1.146 41 T CB -0.449 68.370 68.868 -0.082 0.000 0.865 41 T HN 0.152 nan 8.240 nan 0.000 0.435 42 V N 1.430 121.296 119.914 -0.080 0.000 2.287 42 V HA -0.156 3.965 4.120 0.002 0.000 0.248 42 V C 2.379 178.443 176.094 -0.050 0.000 1.053 42 V CA 1.625 63.892 62.300 -0.056 0.000 1.027 42 V CB -0.570 31.223 31.823 -0.050 0.000 0.646 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 I N -0.316 120.217 120.570 -0.062 0.000 2.353 43 I HA -0.220 3.951 4.170 0.002 0.000 0.248 43 I C 2.529 178.624 176.117 -0.036 0.000 1.119 43 I CA 1.608 62.881 61.300 -0.046 0.000 1.417 43 I CB -0.389 37.581 38.000 -0.051 0.000 1.078 43 I HN 0.277 nan 8.210 nan 0.000 0.421 44 K N 1.226 121.597 120.400 -0.048 0.000 2.097 44 K HA -0.264 4.057 4.320 0.002 0.000 0.206 44 K C 2.043 178.631 176.600 -0.020 0.000 1.049 44 K CA 1.685 57.954 56.287 -0.031 0.000 0.933 44 K CB 0.023 32.500 32.500 -0.038 0.000 0.717 44 K HN 0.074 nan 8.250 nan 0.000 0.442 45 E N 0.823 121.007 120.200 -0.027 0.000 2.051 45 E HA -0.207 4.144 4.350 0.002 0.000 0.192 45 E C 1.982 178.572 176.600 -0.016 0.000 0.991 45 E CA 1.755 58.142 56.400 -0.021 0.000 0.799 45 E CB 0.041 29.726 29.700 -0.025 0.000 0.748 45 E HN 0.398 nan 8.360 nan 0.000 0.449 46 Q N -0.615 119.174 119.800 -0.018 0.000 2.084 46 Q HA -0.120 4.221 4.340 0.002 0.000 0.202 46 Q C 2.138 178.134 176.000 -0.007 0.000 0.978 46 Q CA 1.243 57.037 55.803 -0.016 0.000 0.844 46 Q CB -0.044 28.684 28.738 -0.016 0.000 0.898 46 Q HN 0.092 nan 8.270 nan 0.000 0.426 47 R N 0.384 120.885 120.500 0.001 0.000 2.090 47 R HA 0.026 4.367 4.340 0.002 0.000 0.228 47 R C 2.046 178.361 176.300 0.025 0.000 1.110 47 R CA 1.210 57.320 56.100 0.018 0.000 0.973 47 R CB -1.094 29.218 30.300 0.021 0.000 0.869 47 R HN 0.266 nan 8.270 nan 0.000 0.440 48 A N 1.289 124.118 122.820 0.015 0.000 1.930 48 A HA -0.180 4.141 4.320 0.002 0.000 0.217 48 A C 2.167 179.761 177.584 0.016 0.000 1.175 48 A CA 1.644 53.692 52.037 0.019 0.000 0.627 48 A CB -0.312 18.694 19.000 0.010 0.000 0.815 48 A HN 0.276 nan 8.150 nan 0.000 0.443 49 E N 0.308 120.510 120.200 0.003 0.000 2.077 49 E HA -0.120 4.231 4.350 0.002 0.000 0.193 49 E C 1.793 178.392 176.600 -0.003 0.000 0.989 49 E CA 1.226 57.624 56.400 -0.003 0.000 0.800 49 E CB -0.432 29.257 29.700 -0.018 0.000 0.746 49 E HN 0.595 nan 8.360 nan 0.000 0.452 50 L N -0.211 121.004 121.223 -0.014 0.000 2.056 50 L HA -0.120 4.222 4.340 0.002 0.000 0.207 50 L C 2.502 179.352 176.870 -0.034 0.000 1.078 50 L CA 1.091 55.896 54.840 -0.058 0.000 0.749 50 L CB -0.584 41.467 42.059 -0.014 0.000 0.901 50 L HN 0.223 nan 8.230 nan 0.000 0.433 51 A N 0.188 123.050 122.820 0.070 0.000 1.902 51 A HA -0.233 4.088 4.320 0.002 0.000 0.217 51 A C 2.319 179.954 177.584 0.085 0.000 1.181 51 A CA 1.757 53.869 52.037 0.124 0.000 0.623 51 A CB -0.354 18.700 19.000 0.090 0.000 0.818 51 A HN 0.318 nan 8.150 nan 0.000 0.443 52 K N -1.489 118.940 120.400 0.049 0.000 2.057 52 K HA -0.202 4.119 4.320 0.002 0.000 0.207 52 K C 2.100 178.728 176.600 0.048 0.000 1.049 52 K CA 1.653 57.962 56.287 0.036 0.000 0.931 52 K CB -0.357 32.155 32.500 0.019 0.000 0.714 52 K HN 0.736 nan 8.250 nan 0.000 0.440 53 H N 0.725 119.756 119.070 -0.065 0.000 2.319 53 H HA -0.135 4.422 4.556 0.001 0.000 0.299 53 H C 1.971 177.281 175.328 -0.030 0.000 1.092 53 H CA 1.845 57.842 56.048 -0.084 0.000 1.302 53 H CB -0.030 29.614 29.762 -0.197 0.000 1.373 53 H HN 0.259 nan 8.280 nan 0.000 0.497 54 H N -0.070 118.972 119.070 -0.047 0.000 2.387 54 H HA -0.087 4.470 4.556 0.003 0.000 0.299 54 H C 2.584 177.874 175.328 -0.063 0.000 1.090 54 H CA 1.497 57.485 56.048 -0.100 0.000 1.332 54 H CB -0.273 29.469 29.762 -0.033 0.000 1.386 54 H HN 0.374 nan 8.280 nan 0.000 0.516 55 L N 0.329 121.615 121.223 0.104 0.000 2.093 55 L HA -0.143 4.198 4.340 0.002 0.000 0.208 55 L C 2.133 179.099 176.870 0.160 0.000 1.085 55 L CA 0.940 55.846 54.840 0.110 0.000 0.755 55 L CB -0.246 41.861 42.059 0.080 0.000 0.904 55 L HN 0.092 nan 8.230 nan 0.000 0.435 56 D N -0.169 120.292 120.400 0.101 0.000 2.149 56 D HA -0.155 4.486 4.640 0.002 0.000 0.198 56 D C 2.314 178.770 176.300 0.259 0.000 0.990 56 D CA 1.065 55.175 54.000 0.185 0.000 0.839 56 D CB -0.138 40.725 40.800 0.105 0.000 0.948 56 D HN 0.086 nan 8.370 nan 0.000 0.460 57 V N 0.898 120.862 119.914 0.085 0.000 2.358 57 V HA -0.194 3.927 4.120 0.002 0.000 0.246 57 V C 2.610 178.840 176.094 0.227 0.000 1.047 57 V CA 1.032 63.408 62.300 0.128 0.000 1.035 57 V CB -0.371 31.478 31.823 0.044 0.000 0.658 57 V HN 0.203 nan 8.190 nan 0.000 0.452 58 L N -1.616 119.724 121.223 0.195 0.000 2.046 58 L HA -0.209 4.132 4.340 0.002 0.000 0.208 58 L C 2.317 179.391 176.870 0.341 0.000 1.077 58 L CA 2.170 57.078 54.840 0.113 0.000 0.747 58 L CB -0.552 41.529 42.059 0.037 0.000 0.896 58 L HN 0.534 nan 8.230 nan 0.000 0.432 59 W N 1.069 122.563 121.300 0.324 0.000 2.355 59 W HA -0.245 4.415 4.660 0.001 0.000 0.309 59 W C 2.916 179.684 176.519 0.415 0.000 1.206 59 W CA 2.020 59.649 57.345 0.473 0.000 1.284 59 W CB -0.202 29.451 29.460 0.321 0.000 1.145 59 W HN 0.229 nan 8.180 nan 0.000 0.502 60 S N -1.143 114.724 115.700 0.279 0.000 2.406 60 S HA -0.065 4.406 4.470 0.002 0.000 0.224 60 S C 1.259 175.878 174.600 0.032 0.000 1.030 60 S CA 1.349 59.549 58.200 -0.000 0.000 0.958 60 S CB -0.351 62.951 63.200 0.169 0.000 0.811 60 S HN 0.176 nan 8.310 nan 0.000 0.489 61 D N -0.130 120.340 120.400 0.117 0.000 2.566 61 D HA 0.167 4.808 4.640 0.002 0.000 0.253 61 D C 1.602 177.891 176.300 -0.018 0.000 0.992 61 D CA 0.689 54.763 54.000 0.123 0.000 0.940 61 D CB -0.646 40.330 40.800 0.293 0.000 1.095 61 D HN 0.408 nan 8.370 nan 0.000 0.480 62 Y N 1.061 121.131 120.300 -0.382 0.000 2.092 62 Y HA 0.012 4.564 4.550 0.002 0.000 0.282 62 Y C 0.225 175.864 175.900 -0.435 0.000 1.126 62 Y CA 0.757 58.348 58.100 -0.848 0.000 1.111 62 Y CB -0.419 37.206 38.460 -1.391 0.000 0.987 62 Y HN -0.256 nan 8.280 nan 0.000 0.489 63 F N 3.224 122.989 119.950 -0.308 0.000 2.578 63 F HA 0.146 4.675 4.527 0.003 0.000 0.381 63 F C 0.448 176.082 175.800 -0.276 0.000 1.069 63 F CA -0.157 57.638 58.000 -0.341 0.000 1.231 63 F CB 0.141 38.862 39.000 -0.464 0.000 1.086 63 F HN -0.050 nan 8.300 nan 0.000 0.564 64 K N 5.079 125.405 120.400 -0.124 0.000 2.139 64 K HA 0.333 4.654 4.320 0.002 0.000 0.243 64 K C -1.698 174.811 176.600 -0.153 0.000 0.983 64 K CA -2.087 54.055 56.287 -0.242 0.000 0.890 64 K CB 0.534 32.765 32.500 -0.448 0.000 1.090 64 K HN 0.106 nan 8.250 nan 0.000 0.445 65 P HA -0.156 nan 4.420 nan 0.000 0.217 65 P C -1.484 175.844 177.300 0.046 0.000 1.158 65 P CA 1.857 65.027 63.100 0.118 0.000 0.887 65 P CB -0.578 31.141 31.700 0.032 0.000 0.792 66 P HA -0.156 nan 4.420 nan 0.000 0.218 66 P C 1.153 178.418 177.300 -0.059 0.000 1.149 66 P CA 1.447 64.481 63.100 -0.111 0.000 0.817 66 P CB -0.514 31.073 31.700 -0.189 0.000 0.785 67 H N -2.435 116.563 119.070 -0.119 0.000 2.387 67 H HA -0.066 4.491 4.556 0.002 0.000 0.299 67 H C 1.409 176.609 175.328 -0.214 0.000 1.090 67 H CA 0.699 56.645 56.048 -0.170 0.000 1.332 67 H CB -0.511 29.053 29.762 -0.329 0.000 1.386 67 H HN 0.112 nan 8.280 nan 0.000 0.516 68 F N 0.908 120.873 119.950 0.025 0.000 2.502 68 F HA -0.086 4.442 4.527 0.002 0.000 0.298 68 F C 2.095 177.899 175.800 0.007 0.000 1.111 68 F CA 0.618 58.565 58.000 -0.087 0.000 1.445 68 F CB 0.126 38.993 39.000 -0.222 0.000 1.081 68 F HN 0.154 nan 8.300 nan 0.000 0.558 69 E N -0.567 119.726 120.200 0.155 0.000 2.140 69 E HA -0.020 4.331 4.350 0.002 0.000 0.191 69 E C 2.306 178.912 176.600 0.009 0.000 0.973 69 E CA 0.801 57.252 56.400 0.084 0.000 0.829 69 E CB -0.505 29.226 29.700 0.052 0.000 0.781 69 E HN 0.196 nan 8.360 nan 0.000 0.466 70 S N 0.114 115.796 115.700 -0.030 0.000 2.406 70 S HA -0.070 4.401 4.470 0.002 0.000 0.228 70 S C 0.177 174.510 174.600 -0.445 0.000 1.020 70 S CA 0.748 58.813 58.200 -0.225 0.000 0.965 70 S CB -0.091 62.968 63.200 -0.234 0.000 0.798 70 S HN 0.214 nan 8.310 nan 0.000 0.488 71 Y N 0.353 120.637 120.300 -0.027 0.000 2.863 71 Y HA 0.361 4.913 4.550 0.002 0.000 0.348 71 Y C -2.266 173.637 175.900 0.004 0.000 1.028 71 Y CA -2.393 55.684 58.100 -0.038 0.000 1.213 71 Y CB 0.895 39.284 38.460 -0.119 0.000 1.120 71 Y HN 0.072 nan 8.280 nan 0.000 0.598 72 P HA -0.225 nan 4.420 nan 0.000 0.220 72 P C 1.321 178.708 177.300 0.145 0.000 1.144 72 P CA 1.527 64.701 63.100 0.123 0.000 0.800 72 P CB 0.418 32.162 31.700 0.074 0.000 0.772 73 E N -0.561 119.722 120.200 0.138 0.000 2.474 73 E HA -0.045 4.306 4.350 0.002 0.000 0.194 73 E C 1.744 178.416 176.600 0.121 0.000 1.041 73 E CA 0.191 56.665 56.400 0.123 0.000 0.874 73 E CB -0.995 28.770 29.700 0.108 0.000 0.914 73 E HN 0.144 nan 8.360 nan 0.000 0.498 74 L N 2.122 123.416 121.223 0.118 0.000 1.990 74 L HA -0.217 4.124 4.340 0.002 0.000 0.213 74 L C 2.387 179.360 176.870 0.171 0.000 1.072 74 L CA 1.962 56.827 54.840 0.042 0.000 0.755 74 L CB -0.910 41.061 42.059 -0.146 0.000 0.889 74 L HN 0.179 nan 8.230 nan 0.000 0.432 75 H N -0.997 118.259 119.070 0.311 0.000 2.290 75 H HA -0.141 4.416 4.556 0.002 0.000 0.298 75 H C 2.114 177.477 175.328 0.058 0.000 1.087 75 H CA 2.117 58.304 56.048 0.233 0.000 1.291 75 H CB -0.660 29.167 29.762 0.109 0.000 1.369 75 H HN 0.376 nan 8.280 nan 0.000 0.492 76 T N 1.836 116.490 114.554 0.167 0.000 2.746 76 T HA -0.128 4.223 4.350 0.002 0.000 0.267 76 T C 2.220 176.895 174.700 -0.042 0.000 1.039 76 T CA 1.059 63.180 62.100 0.036 0.000 1.142 76 T CB -0.460 68.432 68.868 0.041 0.000 0.866 76 T HN 0.080 nan 8.240 nan 0.000 0.444 77 L N 1.445 122.665 121.223 -0.005 0.000 2.017 77 L HA -0.046 4.295 4.340 0.002 0.000 0.208 77 L C 2.419 179.215 176.870 -0.122 0.000 1.073 77 L CA 1.650 56.456 54.840 -0.056 0.000 0.745 77 L CB -0.839 41.235 42.059 0.024 0.000 0.894 77 L HN 0.090 nan 8.230 nan 0.000 0.432 78 V N 0.238 120.129 119.914 -0.039 0.000 2.427 78 V HA -0.269 3.852 4.120 0.002 0.000 0.248 78 V C 2.524 178.505 176.094 -0.188 0.000 1.051 78 V CA 1.944 64.210 62.300 -0.056 0.000 1.048 78 V CB -1.041 30.817 31.823 0.059 0.000 0.666 78 V HN 0.618 nan 8.190 nan 0.000 0.456 79 N N 0.274 118.841 118.700 -0.221 0.000 2.120 79 N HA -0.201 4.540 4.740 0.002 0.000 0.188 79 N C 1.857 177.214 175.510 -0.255 0.000 1.024 79 N CA 1.645 54.538 53.050 -0.260 0.000 0.852 79 N CB 0.060 38.414 38.487 -0.222 0.000 1.003 79 N HN 0.623 nan 8.380 nan 0.000 0.424 80 E N 0.272 120.274 120.200 -0.330 0.000 2.150 80 E HA -0.096 4.256 4.350 0.002 0.000 0.193 80 E C 1.979 178.231 176.600 -0.580 0.000 0.985 80 E CA 0.845 56.946 56.400 -0.498 0.000 0.814 80 E CB -0.057 29.170 29.700 -0.788 0.000 0.752 80 E HN 0.400 nan 8.360 nan 0.000 0.466 81 A N 1.294 123.818 122.820 -0.493 0.000 1.873 81 A HA -0.156 4.165 4.320 0.002 0.000 0.215 81 A C 2.572 180.104 177.584 -0.086 0.000 1.186 81 A CA 1.673 53.584 52.037 -0.209 0.000 0.616 81 A CB -0.863 18.099 19.000 -0.062 0.000 0.823 81 A HN 0.225 nan 8.150 nan 0.000 0.442 82 V N -2.065 117.780 119.914 -0.115 0.000 2.515 82 V HA -0.173 3.948 4.120 0.002 0.000 0.250 82 V C 2.003 178.056 176.094 -0.070 0.000 1.058 82 V CA 2.239 64.491 62.300 -0.079 0.000 1.064 82 V CB -0.903 30.854 31.823 -0.111 0.000 0.675 82 V HN 0.471 nan 8.190 nan 0.000 0.461 83 K N 1.053 121.393 120.400 -0.100 0.000 2.148 83 K HA 0.106 4.428 4.320 0.002 0.000 0.204 83 K C 2.396 178.982 176.600 -0.023 0.000 1.050 83 K CA 1.344 57.590 56.287 -0.069 0.000 0.942 83 K CB -0.443 32.005 32.500 -0.088 0.000 0.724 83 K HN 0.579 nan 8.250 nan 0.000 0.446 84 A N 1.140 123.959 122.820 -0.002 0.000 1.930 84 A HA -0.104 4.217 4.320 0.002 0.000 0.217 84 A C 2.032 179.650 177.584 0.057 0.000 1.175 84 A CA 1.131 53.215 52.037 0.080 0.000 0.627 84 A CB -0.464 18.669 19.000 0.222 0.000 0.815 84 A HN 0.152 nan 8.150 nan 0.000 0.443 85 L N -0.676 120.569 121.223 0.036 0.000 2.093 85 L HA -0.120 4.221 4.340 0.002 0.000 0.208 85 L C 2.798 179.676 176.870 0.013 0.000 1.085 85 L CA 1.265 56.123 54.840 0.029 0.000 0.755 85 L CB -0.318 41.756 42.059 0.025 0.000 0.904 85 L HN 0.303 nan 8.230 nan 0.000 0.435 86 S N -0.097 115.603 115.700 0.001 0.000 2.382 86 S HA -0.166 4.306 4.470 0.002 0.000 0.228 86 S C 2.167 176.767 174.600 0.000 0.000 1.027 86 S CA 1.203 59.400 58.200 -0.006 0.000 0.991 86 S CB -0.230 62.959 63.200 -0.017 0.000 0.823 86 S HN 0.503 nan 8.310 nan 0.000 0.469 87 A N 1.336 124.161 122.820 0.008 0.000 1.930 87 A HA 0.179 4.500 4.320 0.002 0.000 0.217 87 A C 2.303 179.895 177.584 0.014 0.000 1.175 87 A CA 1.535 53.580 52.037 0.013 0.000 0.627 87 A CB -0.885 18.130 19.000 0.025 0.000 0.815 87 A HN 0.505 nan 8.150 nan 0.000 0.443 88 A N -0.196 122.636 122.820 0.019 0.000 1.969 88 A HA -0.107 4.214 4.320 0.002 0.000 0.218 88 A C 2.064 179.652 177.584 0.006 0.000 1.169 88 A CA 1.641 53.688 52.037 0.016 0.000 0.635 88 A CB -0.359 18.655 19.000 0.023 0.000 0.810 88 A HN 0.534 nan 8.150 nan 0.000 0.445 89 K N -0.324 120.078 120.400 0.003 0.000 2.057 89 K HA -0.063 4.258 4.320 0.002 0.000 0.207 89 K C 1.726 178.320 176.600 -0.009 0.000 1.049 89 K CA 1.234 57.517 56.287 -0.005 0.000 0.931 89 K CB -0.237 32.259 32.500 -0.007 0.000 0.714 89 K HN 0.414 nan 8.250 nan 0.000 0.440 90 A N 0.667 123.484 122.820 -0.005 0.000 2.302 90 A HA 0.086 4.407 4.320 0.002 0.000 0.219 90 A C 0.377 177.958 177.584 -0.004 0.000 1.243 90 A CA -0.001 52.032 52.037 -0.007 0.000 0.856 90 A CB 0.139 19.136 19.000 -0.006 0.000 0.893 90 A HN 0.121 nan 8.150 nan 0.000 0.491 91 S N -1.606 114.093 115.700 -0.002 0.000 2.569 91 S HA 0.469 4.940 4.470 0.002 0.000 0.280 91 S C 0.713 175.313 174.600 0.001 0.000 1.111 91 S CA 0.333 58.533 58.200 0.001 0.000 0.887 91 S CB 1.473 64.676 63.200 0.006 0.000 1.095 91 S HN 0.536 nan 8.310 nan 0.000 0.476 92 T N -0.699 113.857 114.554 0.003 0.000 3.054 92 T HA 0.247 4.598 4.350 0.002 0.000 0.255 92 T C 0.028 174.737 174.700 0.014 0.000 1.035 92 T CA -0.152 61.953 62.100 0.007 0.000 0.941 92 T CB -0.156 68.718 68.868 0.009 0.000 1.026 92 T HN 0.470 nan 8.240 nan 0.000 0.533 93 D N 2.779 123.186 120.400 0.012 0.000 2.325 93 D HA 0.257 4.898 4.640 0.002 0.000 0.251 93 D C -1.747 174.561 176.300 0.013 0.000 1.196 93 D CA -2.502 51.506 54.000 0.013 0.000 0.866 93 D CB 1.855 42.661 40.800 0.010 0.000 1.101 93 D HN -0.004 nan 8.370 nan 0.000 0.476 94 P HA -0.111 nan 4.420 nan 0.000 0.221 94 P C 0.848 178.154 177.300 0.010 0.000 1.145 94 P CA 1.059 64.168 63.100 0.015 0.000 0.795 94 P CB 0.232 31.942 31.700 0.016 0.000 0.775 95 A N -0.384 122.441 122.820 0.007 0.000 1.972 95 A HA -0.182 4.139 4.320 0.002 0.000 0.219 95 A C 2.223 179.810 177.584 0.005 0.000 1.169 95 A CA 2.306 54.344 52.037 0.002 0.000 0.635 95 A CB -1.839 17.162 19.000 0.001 0.000 0.810 95 A HN 0.340 nan 8.150 nan 0.000 0.446 96 T N -2.828 111.733 114.554 0.012 0.000 2.812 96 T HA 0.039 4.391 4.350 0.002 0.000 0.264 96 T C 1.935 176.651 174.700 0.026 0.000 1.042 96 T CA 1.487 63.600 62.100 0.021 0.000 1.140 96 T CB -0.910 67.971 68.868 0.022 0.000 0.870 96 T HN 0.372 nan 8.240 nan 0.000 0.445 97 G N 0.955 109.767 108.800 0.021 0.000 2.418 97 G HA2 -0.219 3.742 3.960 0.002 0.000 0.217 97 G HA3 -0.219 3.742 3.960 0.002 0.000 0.217 97 G C 1.660 176.572 174.900 0.020 0.000 1.158 97 G CA 0.971 46.085 45.100 0.024 0.000 0.771 97 G HN 0.535 nan 8.290 nan 0.000 0.545 98 Q N 0.653 120.458 119.800 0.008 0.000 2.124 98 Q HA -0.018 4.323 4.340 0.002 0.000 0.202 98 Q C 2.358 178.343 176.000 -0.025 0.000 0.977 98 Q CA 1.828 57.627 55.803 -0.006 0.000 0.850 98 Q CB -0.342 28.388 28.738 -0.013 0.000 0.901 98 Q HN 0.542 nan 8.270 nan 0.000 0.429 99 K N -0.822 119.563 120.400 -0.026 0.000 2.063 99 K HA -0.144 4.177 4.320 0.002 0.000 0.208 99 K C 1.851 178.439 176.600 -0.019 0.000 1.048 99 K CA 1.285 57.529 56.287 -0.072 0.000 0.928 99 K CB -0.304 32.186 32.500 -0.018 0.000 0.713 99 K HN 0.258 nan 8.250 nan 0.000 0.442 100 A N 1.222 124.091 122.820 0.081 0.000 1.902 100 A HA -0.124 4.197 4.320 0.002 0.000 0.217 100 A C 2.106 179.758 177.584 0.114 0.000 1.181 100 A CA 1.281 53.411 52.037 0.155 0.000 0.623 100 A CB -0.603 18.459 19.000 0.104 0.000 0.818 100 A HN 0.325 nan 8.150 nan 0.000 0.443 101 L N -0.426 120.827 121.223 0.050 0.000 2.083 101 L HA -0.204 4.137 4.340 0.002 0.000 0.209 101 L C 2.031 178.912 176.870 0.019 0.000 1.083 101 L CA 1.392 56.253 54.840 0.035 0.000 0.752 101 L CB -0.611 41.458 42.059 0.016 0.000 0.899 101 L HN 0.326 nan 8.230 nan 0.000 0.433 102 D N -0.854 119.521 120.400 -0.041 0.000 2.117 102 D HA -0.198 4.443 4.640 0.002 0.000 0.197 102 D C 2.078 178.343 176.300 -0.059 0.000 0.987 102 D CA 1.405 55.347 54.000 -0.097 0.000 0.829 102 D CB -0.179 40.493 40.800 -0.214 0.000 0.961 102 D HN 0.274 nan 8.370 nan 0.000 0.460 103 Y N 0.956 121.268 120.300 0.019 0.000 2.200 103 Y HA -0.025 4.526 4.550 0.001 0.000 0.290 103 Y C 2.448 178.363 175.900 0.025 0.000 1.137 103 Y CA 0.262 58.375 58.100 0.021 0.000 1.163 103 Y CB -0.542 37.928 38.460 0.017 0.000 0.988 103 Y HN -0.032 nan 8.280 nan 0.000 0.518 104 I N -0.623 120.057 120.570 0.184 0.000 2.286 104 I HA -0.335 3.836 4.170 0.002 0.000 0.248 104 I C 2.516 178.685 176.117 0.087 0.000 1.115 104 I CA 1.175 62.542 61.300 0.111 0.000 1.392 104 I CB -0.573 37.472 38.000 0.075 0.000 1.065 104 I HN 0.170 nan 8.210 nan 0.000 0.418 105 A N 0.153 123.020 122.820 0.077 0.000 1.933 105 A HA -0.247 4.074 4.320 0.002 0.000 0.218 105 A C 2.255 179.891 177.584 0.087 0.000 1.175 105 A CA 1.501 53.581 52.037 0.071 0.000 0.628 105 A CB -0.514 18.514 19.000 0.046 0.000 0.814 105 A HN 0.469 nan 8.150 nan 0.000 0.444 106 Q N -0.649 119.207 119.800 0.093 0.000 2.119 106 Q HA -0.042 4.299 4.340 0.002 0.000 0.201 106 Q C 1.987 178.037 176.000 0.083 0.000 0.972 106 Q CA 1.357 57.216 55.803 0.093 0.000 0.847 106 Q CB -0.252 28.558 28.738 0.120 0.000 0.903 106 Q HN 0.748 nan 8.270 nan 0.000 0.433 107 I N 0.929 121.557 120.570 0.097 0.000 2.315 107 I HA -0.248 3.923 4.170 0.002 0.000 0.248 107 I C 2.281 178.470 176.117 0.119 0.000 1.117 107 I CA 1.015 62.374 61.300 0.098 0.000 1.404 107 I CB -0.328 37.746 38.000 0.123 0.000 1.071 107 I HN 0.284 nan 8.210 nan 0.000 0.419 108 D N 1.482 121.941 120.400 0.099 0.000 2.117 108 D HA -0.255 4.386 4.640 0.002 0.000 0.197 108 D C 2.126 178.575 176.300 0.248 0.000 0.987 108 D CA 1.358 55.432 54.000 0.123 0.000 0.829 108 D CB 0.133 41.023 40.800 0.150 0.000 0.961 108 D HN 0.260 nan 8.370 nan 0.000 0.460 109 K N 0.338 120.854 120.400 0.193 0.000 2.026 109 K HA -0.123 4.198 4.320 0.002 0.000 0.208 109 K C 2.494 179.168 176.600 0.123 0.000 1.048 109 K CA 0.955 57.355 56.287 0.189 0.000 0.929 109 K CB -0.093 32.480 32.500 0.120 0.000 0.713 109 K HN 0.174 nan 8.250 nan 0.000 0.439 110 I N 0.461 121.034 120.570 0.005 0.000 2.252 110 I HA -0.245 3.926 4.170 0.002 0.000 0.245 110 I C 2.200 178.248 176.117 -0.116 0.000 1.102 110 I CA 0.918 62.079 61.300 -0.232 0.000 1.385 110 I CB -0.313 37.389 38.000 -0.496 0.000 1.064 110 I HN 0.186 nan 8.210 nan 0.000 0.414 111 F N 1.147 121.030 119.950 -0.112 0.000 2.065 111 F HA -0.275 4.252 4.527 0.001 0.000 0.298 111 F C 2.097 177.669 175.800 -0.380 0.000 1.112 111 F CA 1.794 59.611 58.000 -0.304 0.000 1.212 111 F CB -0.599 38.025 39.000 -0.626 0.000 0.975 111 F HN -0.007 nan 8.300 nan 0.000 0.476 112 W N 0.802 122.090 121.300 -0.019 0.000 2.402 112 W HA -0.074 4.587 4.660 0.001 0.000 0.286 112 W C 2.425 178.871 176.519 -0.121 0.000 1.221 112 W CA 1.104 58.386 57.345 -0.104 0.000 1.257 112 W CB -0.456 29.035 29.460 0.052 0.000 1.120 112 W HN 0.077 nan 8.180 nan 0.000 0.551 113 E N -0.350 119.916 120.200 0.110 0.000 2.110 113 E HA -0.206 4.145 4.350 0.002 0.000 0.193 113 E C 2.213 178.835 176.600 0.036 0.000 0.988 113 E CA 2.025 58.482 56.400 0.095 0.000 0.804 113 E CB -0.311 29.466 29.700 0.129 0.000 0.745 113 E HN 0.292 nan 8.360 nan 0.000 0.458 114 T N -0.731 113.767 114.554 -0.093 0.000 2.995 114 T HA -0.010 4.341 4.350 0.002 0.000 0.269 114 T C 1.699 176.323 174.700 -0.126 0.000 1.091 114 T CA 0.437 62.455 62.100 -0.136 0.000 1.128 114 T CB 0.108 68.723 68.868 -0.421 0.000 0.891 114 T HN -0.104 nan 8.240 nan 0.000 0.492 115 K N 1.945 122.220 120.400 -0.208 0.000 2.062 115 K HA 0.003 4.324 4.320 0.002 0.000 0.205 115 K C 2.428 179.038 176.600 0.017 0.000 1.051 115 K CA 1.432 57.634 56.287 -0.141 0.000 0.941 115 K CB -0.211 32.160 32.500 -0.215 0.000 0.719 115 K HN 0.709 nan 8.250 nan 0.000 0.440 116 K N 0.444 120.879 120.400 0.058 0.000 2.228 116 K HA 0.126 4.447 4.320 0.002 0.000 0.202 116 K C 1.239 177.871 176.600 0.053 0.000 1.051 116 K CA 0.457 56.787 56.287 0.070 0.000 0.960 116 K CB -0.156 32.394 32.500 0.083 0.000 0.743 116 K HN -0.068 nan 8.250 nan 0.000 0.458 117 A N 0.000 122.851 122.820 0.051 0.000 2.254 117 A HA 0.000 4.321 4.320 0.002 0.000 0.244 117 A CA 0.000 52.069 52.037 0.053 0.000 0.836 117 A CB 0.000 19.043 19.000 0.071 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486