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_E 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 0.000 175.282 175.328 -0.076 0.000 0.993 1 H CA 0.000 55.819 56.048 -0.381 0.000 1.023 1 H CB 0.000 29.638 29.762 -0.207 0.000 1.292 2 C N -0.257 118.812 119.300 -0.384 0.000 2.791 2 C HA 0.321 4.782 4.460 0.000 0.000 0.270 2 C C 0.936 175.890 174.990 -0.061 0.000 1.257 2 C CA 0.464 59.365 59.018 -0.195 0.000 1.699 2 C CB -0.156 27.416 27.740 -0.279 0.000 1.904 2 C HN 0.553 nan 8.230 nan 0.000 0.603 3 D N -0.774 119.608 120.400 -0.029 0.000 3.090 3 D HA -0.163 4.478 4.640 0.000 0.000 0.215 3 D C 0.618 176.921 176.300 0.005 0.000 1.140 3 D CA 0.916 54.934 54.000 0.030 0.000 0.937 3 D CB -1.371 39.462 40.800 0.056 0.000 1.108 3 D HN 0.507 nan 8.370 nan 0.000 0.420 4 L N 0.696 121.899 121.223 -0.033 0.000 2.027 4 L HA 0.159 4.500 4.340 0.000 0.000 0.206 4 L C -1.009 175.857 176.870 -0.006 0.000 1.074 4 L CA 1.538 56.362 54.840 -0.026 0.000 0.745 4 L CB -1.227 40.802 42.059 -0.050 0.000 0.898 4 L HN 0.174 nan 8.230 nan 0.000 0.433 5 P HA 0.157 nan 4.420 nan 0.000 0.279 5 P C 0.330 177.604 177.300 -0.043 0.000 1.252 5 P CA -0.064 63.033 63.100 -0.005 0.000 0.811 5 P CB 1.387 33.124 31.700 0.062 0.000 1.035 6 C N -2.415 116.817 119.300 -0.114 0.000 2.865 6 C HA 0.545 5.005 4.460 0.000 0.000 0.280 6 C C 1.588 176.529 174.990 -0.081 0.000 1.255 6 C CA 0.449 59.394 59.018 -0.121 0.000 1.705 6 C CB -1.028 26.586 27.740 -0.210 0.000 2.080 6 C HN 0.804 nan 8.230 nan 0.000 0.591 7 G N 0.851 109.609 108.800 -0.069 0.000 2.159 7 G HA2 -0.183 3.777 3.960 0.000 0.000 0.256 7 G HA3 -0.183 3.777 3.960 0.000 0.000 0.256 7 G C -0.139 174.784 174.900 0.038 0.000 0.977 7 G CA 0.340 45.476 45.100 0.060 0.000 0.652 7 G HN 0.939 nan 8.290 nan 0.000 0.531 8 V N 0.831 120.651 119.914 -0.157 0.000 2.334 8 V HA 0.724 4.844 4.120 0.000 0.000 0.281 8 V C -0.403 175.593 176.094 -0.164 0.000 1.016 8 V CA -0.718 61.549 62.300 -0.055 0.000 0.832 8 V CB 0.749 32.578 31.823 0.010 0.000 0.999 8 V HN 0.275 nan 8.190 nan 0.000 0.439 9 Y N 2.097 122.433 120.300 0.060 0.000 2.524 9 Y HA 0.726 5.276 4.550 0.000 0.000 0.347 9 Y C -0.338 175.359 175.900 -0.337 0.000 1.005 9 Y CA -1.008 57.016 58.100 -0.127 0.000 1.025 9 Y CB 2.400 40.739 38.460 -0.202 0.000 1.275 9 Y HN 0.535 nan 8.280 nan 0.000 0.460 10 D N 1.996 122.152 120.400 -0.407 0.000 2.804 10 D HA 0.245 4.885 4.640 0.000 0.000 0.209 10 D C -2.569 173.380 176.300 -0.585 0.000 1.314 10 D CA -1.708 51.971 54.000 -0.535 0.000 0.894 10 D CB 2.749 43.450 40.800 -0.164 0.000 1.615 10 D HN 0.136 nan 8.370 nan 0.000 0.571 11 P HA -0.007 nan 4.420 nan 0.000 0.228 11 P C 1.046 178.206 177.300 -0.233 0.000 1.151 11 P CA 0.782 63.609 63.100 -0.456 0.000 0.770 11 P CB 0.300 31.753 31.700 -0.411 0.000 0.786 12 A N -0.210 122.502 122.820 -0.180 0.000 2.024 12 A HA -0.273 4.047 4.320 0.000 0.000 0.220 12 A C 2.181 179.659 177.584 -0.177 0.000 1.164 12 A CA 1.479 53.448 52.037 -0.113 0.000 0.643 12 A CB -0.977 17.985 19.000 -0.064 0.000 0.806 12 A HN 0.241 nan 8.150 nan 0.000 0.451 13 Q N -0.688 118.924 119.800 -0.313 0.000 2.050 13 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 13 Q C 2.490 178.274 176.000 -0.359 0.000 0.980 13 Q CA 1.455 56.955 55.803 -0.505 0.000 0.840 13 Q CB -0.387 27.761 28.738 -0.984 0.000 0.898 13 Q HN 0.691 nan 8.270 nan 0.000 0.424 14 A N 1.335 124.027 122.820 -0.213 0.000 1.898 14 A HA -0.203 4.117 4.320 0.000 0.000 0.216 14 A C 2.069 179.663 177.584 0.017 0.000 1.181 14 A CA 1.411 53.462 52.037 0.022 0.000 0.620 14 A CB -0.524 18.499 19.000 0.038 0.000 0.819 14 A HN 0.220 nan 8.150 nan 0.000 0.442 15 R N -0.211 120.273 120.500 -0.026 0.000 2.083 15 R HA -0.112 4.228 4.340 0.000 0.000 0.237 15 R C 1.963 178.264 176.300 0.002 0.000 1.137 15 R CA 1.885 57.984 56.100 -0.003 0.000 0.951 15 R CB -0.427 29.868 30.300 -0.009 0.000 0.851 15 R HN 0.561 nan 8.270 nan 0.000 0.434 16 I N 0.957 121.516 120.570 -0.018 0.000 2.286 16 I HA -0.247 3.924 4.170 0.000 0.000 0.248 16 I C 2.175 178.304 176.117 0.020 0.000 1.115 16 I CA 1.156 62.452 61.300 -0.006 0.000 1.392 16 I CB -0.268 37.716 38.000 -0.026 0.000 1.065 16 I HN 0.209 nan 8.210 nan 0.000 0.418 17 E N 0.930 121.156 120.200 0.044 0.000 2.107 17 E HA -0.127 4.224 4.350 0.000 0.000 0.191 17 E C 2.343 178.976 176.600 0.054 0.000 0.982 17 E CA 1.327 57.769 56.400 0.070 0.000 0.809 17 E CB -0.248 29.532 29.700 0.133 0.000 0.756 17 E HN 0.485 nan 8.360 nan 0.000 0.459 18 A N 1.277 124.128 122.820 0.052 0.000 1.969 18 A HA -0.173 4.147 4.320 0.000 0.000 0.218 18 A C 1.997 179.600 177.584 0.033 0.000 1.169 18 A CA 1.245 53.309 52.037 0.044 0.000 0.635 18 A CB -0.345 18.684 19.000 0.048 0.000 0.810 18 A HN 0.184 nan 8.150 nan 0.000 0.445 19 E N -0.271 119.945 120.200 0.027 0.000 2.106 19 E HA -0.096 4.254 4.350 0.000 0.000 0.192 19 E C 2.209 178.823 176.600 0.024 0.000 0.984 19 E CA 1.146 57.559 56.400 0.021 0.000 0.806 19 E CB -0.092 29.617 29.700 0.015 0.000 0.750 19 E HN 0.564 nan 8.360 nan 0.000 0.458 20 S N 0.278 115.994 115.700 0.026 0.000 2.368 20 S HA -0.122 4.348 4.470 0.000 0.000 0.224 20 S C 2.164 176.780 174.600 0.026 0.000 1.029 20 S CA 0.698 58.914 58.200 0.027 0.000 0.988 20 S CB -0.081 63.136 63.200 0.029 0.000 0.838 20 S HN 0.061 nan 8.310 nan 0.000 0.462 21 V N 1.886 121.816 119.914 0.025 0.000 2.255 21 V HA -0.224 3.897 4.120 0.000 0.000 0.247 21 V C 2.412 178.519 176.094 0.021 0.000 1.051 21 V CA 1.903 64.216 62.300 0.021 0.000 1.018 21 V CB -0.489 31.348 31.823 0.023 0.000 0.641 21 V HN 0.427 nan 8.190 nan 0.000 0.445 22 K N -0.193 120.221 120.400 0.023 0.000 2.097 22 K HA -0.131 4.189 4.320 0.000 0.000 0.205 22 K C 2.201 178.817 176.600 0.027 0.000 1.050 22 K CA 1.337 57.638 56.287 0.023 0.000 0.938 22 K CB -0.298 32.213 32.500 0.019 0.000 0.718 22 K HN 0.438 nan 8.250 nan 0.000 0.442 23 A N 1.237 124.075 122.820 0.030 0.000 1.933 23 A HA -0.145 4.175 4.320 0.000 0.000 0.218 23 A C 2.021 179.636 177.584 0.053 0.000 1.175 23 A CA 1.367 53.426 52.037 0.037 0.000 0.628 23 A CB -0.513 18.508 19.000 0.035 0.000 0.814 23 A HN 0.321 nan 8.150 nan 0.000 0.444 24 I N -0.656 119.942 120.570 0.046 0.000 2.252 24 I HA -0.301 3.869 4.170 0.000 0.000 0.245 24 I C 2.753 178.904 176.117 0.058 0.000 1.102 24 I CA 1.437 62.769 61.300 0.052 0.000 1.385 24 I CB -0.435 37.572 38.000 0.012 0.000 1.064 24 I HN 0.436 nan 8.210 nan 0.000 0.414 25 Q N 0.541 120.364 119.800 0.039 0.000 2.124 25 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 25 Q C 2.058 178.093 176.000 0.058 0.000 0.977 25 Q CA 1.521 57.347 55.803 0.039 0.000 0.850 25 Q CB -0.136 28.617 28.738 0.025 0.000 0.901 25 Q HN 0.552 nan 8.270 nan 0.000 0.429 26 E N 0.828 121.062 120.200 0.055 0.000 2.077 26 E HA -0.162 4.188 4.350 0.000 0.000 0.193 26 E C 1.807 178.454 176.600 0.078 0.000 0.989 26 E CA 0.886 57.318 56.400 0.054 0.000 0.800 26 E CB 0.051 29.775 29.700 0.040 0.000 0.746 26 E HN 0.238 nan 8.360 nan 0.000 0.452 27 K N 0.110 120.581 120.400 0.119 0.000 2.217 27 K HA -0.014 4.306 4.320 0.000 0.000 0.202 27 K C 1.955 178.725 176.600 0.283 0.000 1.051 27 K CA 0.837 57.230 56.287 0.177 0.000 0.952 27 K CB 0.017 32.681 32.500 0.273 0.000 0.736 27 K HN 0.155 nan 8.250 nan 0.000 0.453 28 M N -0.016 119.744 119.600 0.267 0.000 2.492 28 M HA -0.023 4.457 4.480 0.000 0.000 0.262 28 M C 2.122 178.523 176.300 0.169 0.000 1.090 28 M CA 0.763 56.233 55.300 0.284 0.000 1.110 28 M CB 0.003 32.676 32.600 0.121 0.000 1.407 28 M HN 0.132 nan 8.290 nan 0.000 0.470 29 A N 0.168 123.053 122.820 0.107 0.000 2.067 29 A HA 0.176 4.496 4.320 0.000 0.000 0.217 29 A C 2.228 179.841 177.584 0.048 0.000 1.156 29 A CA 1.483 53.559 52.037 0.064 0.000 0.683 29 A CB -0.437 18.589 19.000 0.043 0.000 0.808 29 A HN 0.454 nan 8.150 nan 0.000 0.455 30 A N -1.001 121.845 122.820 0.042 0.000 2.147 30 A HA 0.215 4.535 4.320 0.000 0.000 0.211 30 A C 0.710 178.275 177.584 -0.033 0.000 1.160 30 A CA 0.642 52.677 52.037 -0.004 0.000 0.781 30 A CB -0.081 18.901 19.000 -0.030 0.000 0.842 30 A HN 0.434 nan 8.150 nan 0.000 0.475 31 N N -0.014 118.679 118.700 -0.013 0.000 2.480 31 N HA 0.266 5.006 4.740 0.000 0.000 0.289 31 N C -1.395 174.182 175.510 0.112 0.000 1.073 31 N CA -0.420 52.603 53.050 -0.044 0.000 0.885 31 N CB 1.524 39.807 38.487 -0.341 0.000 1.421 31 N HN -0.077 nan 8.380 nan 0.000 0.503 32 D N 1.085 121.532 120.400 0.078 0.000 2.325 32 D HA 0.009 4.650 4.640 0.000 0.000 0.225 32 D C -0.527 175.837 176.300 0.107 0.000 1.096 32 D CA 0.101 54.159 54.000 0.096 0.000 0.844 32 D CB -0.138 40.694 40.800 0.053 0.000 0.925 32 D HN 0.679 nan 8.370 nan 0.000 0.513 33 D N 0.300 120.780 120.400 0.133 0.000 2.493 33 D HA -0.083 4.557 4.640 0.000 0.000 0.240 33 D C 1.499 177.896 176.300 0.160 0.000 1.142 33 D CA -0.303 53.783 54.000 0.143 0.000 0.872 33 D CB 0.824 41.716 40.800 0.153 0.000 1.173 33 D HN -0.151 nan 8.370 nan 0.000 0.467 34 L N 4.696 125.974 121.223 0.092 0.000 1.990 34 L HA -0.210 4.130 4.340 0.000 0.000 0.213 34 L C 1.568 178.394 176.870 -0.074 0.000 1.072 34 L CA 2.057 56.884 54.840 -0.021 0.000 0.755 34 L CB -0.858 41.132 42.059 -0.115 0.000 0.889 34 L HN 0.677 nan 8.230 nan 0.000 0.432 35 H N -2.091 117.020 119.070 0.069 0.000 2.423 35 H HA -0.142 4.415 4.556 0.000 0.000 0.297 35 H C 1.722 177.093 175.328 0.072 0.000 1.075 35 H CA 1.987 58.069 56.048 0.057 0.000 1.342 35 H CB -0.365 29.431 29.762 0.058 0.000 1.395 35 H HN 0.466 nan 8.280 nan 0.000 0.530 36 F N 1.511 121.521 119.950 0.100 0.000 2.146 36 F HA -0.178 4.349 4.527 0.000 0.000 0.298 36 F C 2.102 177.918 175.800 0.026 0.000 1.096 36 F CA 1.151 59.185 58.000 0.056 0.000 1.275 36 F CB -0.079 38.946 39.000 0.042 0.000 1.008 36 F HN 0.021 nan 8.300 nan 0.000 0.480 37 Q N 0.645 120.391 119.800 -0.089 0.000 2.124 37 Q HA -0.169 4.172 4.340 0.000 0.000 0.202 37 Q C 2.497 178.372 176.000 -0.208 0.000 0.977 37 Q CA 1.972 57.666 55.803 -0.183 0.000 0.850 37 Q CB -0.515 28.208 28.738 -0.025 0.000 0.901 37 Q HN 0.540 nan 8.270 nan 0.000 0.429 38 I N 0.191 120.673 120.570 -0.148 0.000 2.202 38 I HA -0.278 3.892 4.170 0.000 0.000 0.242 38 I C 2.513 178.548 176.117 -0.137 0.000 1.091 38 I CA 1.098 62.324 61.300 -0.124 0.000 1.368 38 I CB -0.237 37.701 38.000 -0.104 0.000 1.058 38 I HN 0.135 nan 8.210 nan 0.000 0.410 39 R N 0.778 121.189 120.500 -0.149 0.000 2.081 39 R HA -0.133 4.208 4.340 0.000 0.000 0.235 39 R C 2.447 178.613 176.300 -0.224 0.000 1.131 39 R CA 1.497 57.511 56.100 -0.142 0.000 0.960 39 R CB -0.515 29.732 30.300 -0.089 0.000 0.856 39 R HN 0.373 nan 8.270 nan 0.000 0.436 40 A N 0.482 123.046 122.820 -0.427 0.000 1.902 40 A HA -0.147 4.174 4.320 0.000 0.000 0.217 40 A C 2.178 179.632 177.584 -0.217 0.000 1.181 40 A CA 1.886 53.675 52.037 -0.414 0.000 0.623 40 A CB -0.738 17.840 19.000 -0.704 0.000 0.818 40 A HN 0.264 nan 8.150 nan 0.000 0.443 41 T N -0.390 114.051 114.554 -0.188 0.000 2.737 41 T HA -0.107 4.244 4.350 0.000 0.000 0.265 41 T C 1.902 176.553 174.700 -0.083 0.000 1.038 41 T CA 1.520 63.554 62.100 -0.111 0.000 1.144 41 T CB -0.432 68.380 68.868 -0.094 0.000 0.866 41 T HN 0.148 nan 8.240 nan 0.000 0.434 42 V N 1.465 121.328 119.914 -0.084 0.000 2.255 42 V HA -0.157 3.963 4.120 0.000 0.000 0.247 42 V C 2.388 178.453 176.094 -0.049 0.000 1.051 42 V CA 1.636 63.901 62.300 -0.057 0.000 1.018 42 V CB -0.568 31.224 31.823 -0.051 0.000 0.641 42 V HN 0.482 nan 8.190 nan 0.000 0.445 43 I N -0.254 120.281 120.570 -0.058 0.000 2.315 43 I HA -0.236 3.934 4.170 0.000 0.000 0.248 43 I C 2.539 178.636 176.117 -0.032 0.000 1.117 43 I CA 1.695 62.971 61.300 -0.040 0.000 1.404 43 I CB -0.408 37.568 38.000 -0.041 0.000 1.071 43 I HN 0.292 nan 8.210 nan 0.000 0.419 44 K N 1.235 121.609 120.400 -0.044 0.000 2.097 44 K HA -0.263 4.057 4.320 0.000 0.000 0.206 44 K C 2.033 178.622 176.600 -0.019 0.000 1.049 44 K CA 1.678 57.949 56.287 -0.028 0.000 0.933 44 K CB 0.021 32.499 32.500 -0.036 0.000 0.717 44 K HN 0.083 nan 8.250 nan 0.000 0.442 45 E N 0.838 121.023 120.200 -0.026 0.000 2.077 45 E HA -0.206 4.145 4.350 0.000 0.000 0.193 45 E C 1.978 178.569 176.600 -0.015 0.000 0.989 45 E CA 1.746 58.134 56.400 -0.020 0.000 0.800 45 E CB 0.049 29.733 29.700 -0.026 0.000 0.746 45 E HN 0.404 nan 8.360 nan 0.000 0.452 46 Q N -0.601 119.189 119.800 -0.017 0.000 2.084 46 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 46 Q C 2.138 178.135 176.000 -0.005 0.000 0.978 46 Q CA 1.204 56.999 55.803 -0.014 0.000 0.844 46 Q CB -0.045 28.684 28.738 -0.014 0.000 0.898 46 Q HN 0.090 nan 8.270 nan 0.000 0.426 47 R N 0.406 120.908 120.500 0.003 0.000 2.115 47 R HA 0.020 4.360 4.340 0.000 0.000 0.226 47 R C 2.029 178.344 176.300 0.026 0.000 1.100 47 R CA 1.215 57.326 56.100 0.020 0.000 0.980 47 R CB -1.045 29.269 30.300 0.023 0.000 0.875 47 R HN 0.269 nan 8.270 nan 0.000 0.445 48 A N 1.176 124.006 122.820 0.016 0.000 1.930 48 A HA -0.167 4.153 4.320 0.000 0.000 0.217 48 A C 2.164 179.758 177.584 0.018 0.000 1.175 48 A CA 1.567 53.617 52.037 0.021 0.000 0.627 48 A CB -0.282 18.725 19.000 0.012 0.000 0.815 48 A HN 0.287 nan 8.150 nan 0.000 0.443 49 E N 0.348 120.550 120.200 0.005 0.000 2.077 49 E HA -0.126 4.224 4.350 0.000 0.000 0.193 49 E C 1.801 178.399 176.600 -0.004 0.000 0.989 49 E CA 1.267 57.666 56.400 -0.002 0.000 0.800 49 E CB -0.416 29.272 29.700 -0.019 0.000 0.746 49 E HN 0.586 nan 8.360 nan 0.000 0.452 50 L N -0.121 121.093 121.223 -0.016 0.000 2.046 50 L HA -0.133 4.208 4.340 0.000 0.000 0.208 50 L C 2.529 179.372 176.870 -0.045 0.000 1.077 50 L CA 1.107 55.908 54.840 -0.065 0.000 0.747 50 L CB -0.602 41.446 42.059 -0.017 0.000 0.896 50 L HN 0.241 nan 8.230 nan 0.000 0.432 51 A N 0.173 123.034 122.820 0.068 0.000 1.902 51 A HA -0.229 4.091 4.320 0.000 0.000 0.217 51 A C 2.316 179.953 177.584 0.089 0.000 1.181 51 A CA 1.740 53.853 52.037 0.128 0.000 0.623 51 A CB -0.342 18.715 19.000 0.095 0.000 0.818 51 A HN 0.324 nan 8.150 nan 0.000 0.443 52 K N -1.506 118.926 120.400 0.053 0.000 2.057 52 K HA -0.187 4.133 4.320 0.000 0.000 0.207 52 K C 2.100 178.734 176.600 0.056 0.000 1.049 52 K CA 1.593 57.906 56.287 0.043 0.000 0.931 52 K CB -0.342 32.174 32.500 0.026 0.000 0.714 52 K HN 0.724 nan 8.250 nan 0.000 0.440 53 H N 0.796 119.829 119.070 -0.061 0.000 2.319 53 H HA -0.133 4.423 4.556 0.001 0.000 0.299 53 H C 1.968 177.281 175.328 -0.025 0.000 1.092 53 H CA 1.855 57.856 56.048 -0.078 0.000 1.302 53 H CB -0.054 29.595 29.762 -0.188 0.000 1.373 53 H HN 0.256 nan 8.280 nan 0.000 0.497 54 H N -0.052 118.994 119.070 -0.041 0.000 2.387 54 H HA -0.101 4.455 4.556 0.000 0.000 0.299 54 H C 2.592 177.883 175.328 -0.062 0.000 1.099 54 H CA 1.520 57.508 56.048 -0.100 0.000 1.315 54 H CB -0.292 29.446 29.762 -0.040 0.000 1.380 54 H HN 0.374 nan 8.280 nan 0.000 0.513 55 L N 0.323 121.611 121.223 0.108 0.000 2.072 55 L HA -0.141 4.200 4.340 0.000 0.000 0.205 55 L C 2.150 179.117 176.870 0.162 0.000 1.079 55 L CA 0.941 55.849 54.840 0.114 0.000 0.752 55 L CB -0.254 41.855 42.059 0.084 0.000 0.906 55 L HN 0.093 nan 8.230 nan 0.000 0.436 56 D N -0.135 120.330 120.400 0.107 0.000 2.149 56 D HA -0.159 4.481 4.640 0.000 0.000 0.198 56 D C 2.312 178.771 176.300 0.266 0.000 0.990 56 D CA 1.084 55.200 54.000 0.194 0.000 0.839 56 D CB -0.166 40.707 40.800 0.121 0.000 0.948 56 D HN 0.093 nan 8.370 nan 0.000 0.460 57 V N 0.976 120.943 119.914 0.087 0.000 2.358 57 V HA -0.199 3.922 4.120 0.000 0.000 0.246 57 V C 2.641 178.861 176.094 0.211 0.000 1.047 57 V CA 1.037 63.410 62.300 0.122 0.000 1.035 57 V CB -0.406 31.438 31.823 0.034 0.000 0.658 57 V HN 0.204 nan 8.190 nan 0.000 0.452 58 L N -1.557 119.775 121.223 0.181 0.000 2.046 58 L HA -0.228 4.112 4.340 0.000 0.000 0.208 58 L C 2.320 179.377 176.870 0.311 0.000 1.077 58 L CA 2.263 57.158 54.840 0.092 0.000 0.747 58 L CB -0.554 41.530 42.059 0.042 0.000 0.896 58 L HN 0.545 nan 8.230 nan 0.000 0.432 59 W N 1.005 122.492 121.300 0.312 0.000 2.379 59 W HA -0.226 4.434 4.660 -0.000 0.000 0.307 59 W C 2.922 179.679 176.519 0.396 0.000 1.200 59 W CA 1.892 59.515 57.345 0.462 0.000 1.297 59 W CB -0.192 29.463 29.460 0.325 0.000 1.140 59 W HN 0.220 nan 8.180 nan 0.000 0.507 60 S N -1.072 114.789 115.700 0.267 0.000 2.425 60 S HA -0.074 4.396 4.470 0.000 0.000 0.225 60 S C 1.235 175.845 174.600 0.016 0.000 1.024 60 S CA 1.403 59.600 58.200 -0.006 0.000 0.951 60 S CB -0.339 62.966 63.200 0.174 0.000 0.796 60 S HN 0.181 nan 8.310 nan 0.000 0.498 61 D N -0.280 120.176 120.400 0.094 0.000 2.566 61 D HA 0.172 4.812 4.640 0.000 0.000 0.253 61 D C 1.571 177.837 176.300 -0.056 0.000 0.992 61 D CA 0.638 54.696 54.000 0.096 0.000 0.940 61 D CB -0.587 40.378 40.800 0.276 0.000 1.095 61 D HN 0.423 nan 8.370 nan 0.000 0.480 62 Y N 0.858 120.897 120.300 -0.435 0.000 2.130 62 Y HA 0.068 4.618 4.550 0.000 0.000 0.287 62 Y C 0.185 175.810 175.900 -0.459 0.000 1.124 62 Y CA 0.637 58.224 58.100 -0.855 0.000 1.118 62 Y CB -0.273 37.314 38.460 -1.455 0.000 0.994 62 Y HN -0.269 nan 8.280 nan 0.000 0.497 63 F N 3.151 122.917 119.950 -0.307 0.000 2.538 63 F HA 0.195 4.722 4.527 0.000 0.000 0.371 63 F C 0.347 175.936 175.800 -0.350 0.000 1.087 63 F CA -0.187 57.590 58.000 -0.372 0.000 1.250 63 F CB 0.254 38.964 39.000 -0.485 0.000 1.110 63 F HN -0.077 nan 8.300 nan 0.000 0.570 64 K N 4.574 124.862 120.400 -0.187 0.000 2.258 64 K HA 0.383 4.703 4.320 0.000 0.000 0.236 64 K C -1.835 174.628 176.600 -0.229 0.000 1.008 64 K CA -2.104 54.017 56.287 -0.277 0.000 0.869 64 K CB 0.588 32.822 32.500 -0.444 0.000 1.171 64 K HN 0.074 nan 8.250 nan 0.000 0.447 65 P HA -0.143 nan 4.420 nan 0.000 0.216 65 P C -1.513 175.780 177.300 -0.012 0.000 1.154 65 P CA 1.840 64.997 63.100 0.096 0.000 0.865 65 P CB -0.572 31.148 31.700 0.033 0.000 0.789 66 P HA -0.166 nan 4.420 nan 0.000 0.218 66 P C 1.160 178.402 177.300 -0.096 0.000 1.148 66 P CA 1.511 64.515 63.100 -0.160 0.000 0.822 66 P CB -0.497 31.051 31.700 -0.253 0.000 0.784 67 H N -2.645 116.338 119.070 -0.146 0.000 2.357 67 H HA -0.040 4.516 4.556 0.000 0.000 0.301 67 H C 1.511 176.720 175.328 -0.198 0.000 1.082 67 H CA 0.677 56.620 56.048 -0.175 0.000 1.342 67 H CB -0.509 29.052 29.762 -0.334 0.000 1.389 67 H HN 0.091 nan 8.280 nan 0.000 0.511 68 F N 1.148 121.121 119.950 0.038 0.000 2.293 68 F HA -0.102 4.426 4.527 0.000 0.000 0.300 68 F C 2.250 178.049 175.800 -0.001 0.000 1.086 68 F CA 0.679 58.632 58.000 -0.079 0.000 1.375 68 F CB -0.019 38.871 39.000 -0.184 0.000 1.045 68 F HN 0.132 nan 8.300 nan 0.000 0.516 69 E N -0.164 120.128 120.200 0.153 0.000 2.046 69 E HA -0.086 4.264 4.350 0.000 0.000 0.190 69 E C 2.384 178.991 176.600 0.012 0.000 0.982 69 E CA 1.154 57.601 56.400 0.079 0.000 0.800 69 E CB -0.564 29.160 29.700 0.040 0.000 0.756 69 E HN 0.221 nan 8.360 nan 0.000 0.449 70 S N -0.051 115.637 115.700 -0.020 0.000 2.402 70 S HA -0.096 4.374 4.470 0.000 0.000 0.229 70 S C 0.222 174.555 174.600 -0.445 0.000 1.021 70 S CA 0.806 58.875 58.200 -0.218 0.000 0.974 70 S CB -0.104 62.966 63.200 -0.217 0.000 0.800 70 S HN 0.217 nan 8.310 nan 0.000 0.484 71 Y N 0.221 120.511 120.300 -0.016 0.000 2.787 71 Y HA 0.366 4.916 4.550 0.000 0.000 0.352 71 Y C -2.307 173.601 175.900 0.013 0.000 1.027 71 Y CA -2.397 55.688 58.100 -0.024 0.000 1.219 71 Y CB 0.823 39.228 38.460 -0.091 0.000 1.110 71 Y HN 0.072 nan 8.280 nan 0.000 0.614 72 P HA -0.215 nan 4.420 nan 0.000 0.220 72 P C 1.269 178.652 177.300 0.137 0.000 1.144 72 P CA 1.475 64.648 63.100 0.122 0.000 0.800 72 P CB 0.424 32.168 31.700 0.073 0.000 0.772 73 E N -0.591 119.688 120.200 0.132 0.000 2.474 73 E HA -0.015 4.335 4.350 0.000 0.000 0.195 73 E C 1.641 178.305 176.600 0.106 0.000 1.039 73 E CA 0.073 56.541 56.400 0.113 0.000 0.881 73 E CB -0.924 28.835 29.700 0.098 0.000 0.970 73 E HN 0.151 nan 8.360 nan 0.000 0.486 74 L N 1.867 123.154 121.223 0.107 0.000 2.012 74 L HA -0.177 4.163 4.340 0.000 0.000 0.210 74 L C 2.291 179.238 176.870 0.128 0.000 1.073 74 L CA 1.891 56.750 54.840 0.031 0.000 0.748 74 L CB -0.830 41.161 42.059 -0.114 0.000 0.891 74 L HN 0.155 nan 8.230 nan 0.000 0.431 75 H N -0.911 118.303 119.070 0.241 0.000 2.290 75 H HA -0.140 4.416 4.556 0.000 0.000 0.298 75 H C 2.115 177.447 175.328 0.008 0.000 1.087 75 H CA 2.106 58.257 56.048 0.171 0.000 1.291 75 H CB -0.714 29.089 29.762 0.067 0.000 1.369 75 H HN 0.364 nan 8.280 nan 0.000 0.492 76 T N 1.798 116.430 114.554 0.131 0.000 2.746 76 T HA -0.128 4.222 4.350 0.000 0.000 0.267 76 T C 2.234 176.887 174.700 -0.078 0.000 1.039 76 T CA 1.085 63.188 62.100 0.005 0.000 1.142 76 T CB -0.473 68.405 68.868 0.016 0.000 0.866 76 T HN 0.084 nan 8.240 nan 0.000 0.444 77 L N 1.418 122.616 121.223 -0.043 0.000 2.017 77 L HA -0.049 4.292 4.340 0.000 0.000 0.208 77 L C 2.406 179.182 176.870 -0.157 0.000 1.073 77 L CA 1.623 56.402 54.840 -0.102 0.000 0.745 77 L CB -0.757 41.299 42.059 -0.005 0.000 0.894 77 L HN 0.089 nan 8.230 nan 0.000 0.432 78 V N 0.162 120.033 119.914 -0.071 0.000 2.358 78 V HA -0.265 3.855 4.120 0.000 0.000 0.246 78 V C 2.507 178.479 176.094 -0.203 0.000 1.047 78 V CA 1.941 64.192 62.300 -0.082 0.000 1.035 78 V CB -1.058 30.771 31.823 0.010 0.000 0.658 78 V HN 0.617 nan 8.190 nan 0.000 0.452 79 N N 0.287 118.840 118.700 -0.246 0.000 2.166 79 N HA -0.203 4.537 4.740 0.000 0.000 0.186 79 N C 1.860 177.217 175.510 -0.255 0.000 1.019 79 N CA 1.638 54.524 53.050 -0.273 0.000 0.856 79 N CB 0.065 38.406 38.487 -0.243 0.000 0.993 79 N HN 0.623 nan 8.380 nan 0.000 0.426 80 E N 0.290 120.289 120.200 -0.335 0.000 2.106 80 E HA -0.102 4.249 4.350 0.000 0.000 0.192 80 E C 1.997 178.292 176.600 -0.510 0.000 0.984 80 E CA 0.873 56.976 56.400 -0.494 0.000 0.806 80 E CB -0.067 29.121 29.700 -0.853 0.000 0.750 80 E HN 0.402 nan 8.360 nan 0.000 0.458 81 A N 1.305 123.869 122.820 -0.426 0.000 1.877 81 A HA -0.163 4.157 4.320 0.000 0.000 0.216 81 A C 2.574 180.130 177.584 -0.047 0.000 1.186 81 A CA 1.752 53.710 52.037 -0.132 0.000 0.620 81 A CB -0.908 18.076 19.000 -0.026 0.000 0.822 81 A HN 0.230 nan 8.150 nan 0.000 0.443 82 V N -2.169 117.692 119.914 -0.089 0.000 2.515 82 V HA -0.164 3.956 4.120 0.000 0.000 0.250 82 V C 1.997 178.059 176.094 -0.053 0.000 1.058 82 V CA 2.246 64.510 62.300 -0.060 0.000 1.064 82 V CB -0.873 30.895 31.823 -0.093 0.000 0.675 82 V HN 0.470 nan 8.190 nan 0.000 0.461 83 K N 0.964 121.315 120.400 -0.082 0.000 2.148 83 K HA 0.104 4.424 4.320 0.000 0.000 0.204 83 K C 2.389 178.985 176.600 -0.007 0.000 1.050 83 K CA 1.331 57.585 56.287 -0.055 0.000 0.942 83 K CB -0.416 32.038 32.500 -0.077 0.000 0.724 83 K HN 0.586 nan 8.250 nan 0.000 0.446 84 A N 1.107 123.940 122.820 0.023 0.000 1.930 84 A HA -0.098 4.222 4.320 0.000 0.000 0.217 84 A C 2.018 179.641 177.584 0.064 0.000 1.175 84 A CA 1.104 53.199 52.037 0.096 0.000 0.627 84 A CB -0.438 18.706 19.000 0.240 0.000 0.815 84 A HN 0.152 nan 8.150 nan 0.000 0.443 85 L N -0.708 120.542 121.223 0.045 0.000 2.109 85 L HA -0.112 4.228 4.340 0.000 0.000 0.207 85 L C 2.783 179.664 176.870 0.018 0.000 1.086 85 L CA 1.212 56.072 54.840 0.034 0.000 0.760 85 L CB -0.295 41.783 42.059 0.031 0.000 0.910 85 L HN 0.300 nan 8.230 nan 0.000 0.437 86 S N -0.107 115.597 115.700 0.007 0.000 2.382 86 S HA -0.153 4.317 4.470 0.000 0.000 0.228 86 S C 2.177 176.779 174.600 0.004 0.000 1.027 86 S CA 1.190 59.389 58.200 -0.001 0.000 0.991 86 S CB -0.212 62.980 63.200 -0.012 0.000 0.823 86 S HN 0.498 nan 8.310 nan 0.000 0.469 87 A N 1.313 124.140 122.820 0.012 0.000 1.969 87 A HA 0.160 4.480 4.320 0.000 0.000 0.218 87 A C 2.288 179.881 177.584 0.015 0.000 1.169 87 A CA 1.566 53.611 52.037 0.015 0.000 0.635 87 A CB -0.861 18.155 19.000 0.026 0.000 0.810 87 A HN 0.506 nan 8.150 nan 0.000 0.445 88 A N -0.193 122.639 122.820 0.019 0.000 1.969 88 A HA -0.096 4.224 4.320 0.000 0.000 0.218 88 A C 2.060 179.648 177.584 0.006 0.000 1.169 88 A CA 1.596 53.643 52.037 0.016 0.000 0.635 88 A CB -0.350 18.664 19.000 0.023 0.000 0.810 88 A HN 0.532 nan 8.150 nan 0.000 0.445 89 K N -0.276 120.126 120.400 0.003 0.000 2.097 89 K HA -0.055 4.265 4.320 0.000 0.000 0.206 89 K C 1.729 178.324 176.600 -0.009 0.000 1.049 89 K CA 1.188 57.472 56.287 -0.005 0.000 0.933 89 K CB -0.234 32.262 32.500 -0.007 0.000 0.717 89 K HN 0.414 nan 8.250 nan 0.000 0.442 90 A N 0.681 123.498 122.820 -0.005 0.000 2.302 90 A HA 0.083 4.403 4.320 0.000 0.000 0.219 90 A C 0.433 178.014 177.584 -0.005 0.000 1.243 90 A CA 0.025 52.057 52.037 -0.007 0.000 0.856 90 A CB 0.140 19.137 19.000 -0.005 0.000 0.893 90 A HN 0.119 nan 8.150 nan 0.000 0.491 91 S N -1.754 113.945 115.700 -0.003 0.000 2.595 91 S HA 0.479 4.949 4.470 0.000 0.000 0.281 91 S C 0.727 175.326 174.600 -0.000 0.000 1.117 91 S CA 0.337 58.537 58.200 0.000 0.000 0.873 91 S CB 1.484 64.687 63.200 0.006 0.000 1.108 91 S HN 0.538 nan 8.310 nan 0.000 0.477 92 T N -0.867 113.689 114.554 0.003 0.000 3.054 92 T HA 0.254 4.604 4.350 0.000 0.000 0.255 92 T C 0.026 174.735 174.700 0.015 0.000 1.035 92 T CA -0.145 61.960 62.100 0.008 0.000 0.941 92 T CB -0.131 68.744 68.868 0.011 0.000 1.026 92 T HN 0.466 nan 8.240 nan 0.000 0.533 93 D N 2.862 123.270 120.400 0.012 0.000 2.325 93 D HA 0.247 4.887 4.640 0.000 0.000 0.251 93 D C -1.750 174.557 176.300 0.013 0.000 1.196 93 D CA -2.425 51.583 54.000 0.013 0.000 0.866 93 D CB 1.872 42.678 40.800 0.010 0.000 1.101 93 D HN 0.002 nan 8.370 nan 0.000 0.476 94 P HA -0.102 nan 4.420 nan 0.000 0.221 94 P C 0.848 178.153 177.300 0.008 0.000 1.145 94 P CA 1.020 64.128 63.100 0.014 0.000 0.795 94 P CB 0.230 31.939 31.700 0.015 0.000 0.775 95 A N -0.368 122.455 122.820 0.005 0.000 1.972 95 A HA -0.184 4.137 4.320 0.000 0.000 0.219 95 A C 2.219 179.803 177.584 -0.000 0.000 1.169 95 A CA 2.308 54.344 52.037 -0.001 0.000 0.635 95 A CB -1.820 17.179 19.000 -0.002 0.000 0.810 95 A HN 0.342 nan 8.150 nan 0.000 0.446 96 T N -3.064 111.495 114.554 0.008 0.000 2.857 96 T HA 0.065 4.415 4.350 0.000 0.000 0.266 96 T C 1.908 176.621 174.700 0.020 0.000 1.048 96 T CA 1.444 63.553 62.100 0.016 0.000 1.139 96 T CB -0.790 68.089 68.868 0.019 0.000 0.874 96 T HN 0.357 nan 8.240 nan 0.000 0.455 97 G N 0.853 109.663 108.800 0.017 0.000 2.408 97 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 97 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 97 G C 1.639 176.548 174.900 0.014 0.000 1.150 97 G CA 0.878 45.991 45.100 0.020 0.000 0.776 97 G HN 0.540 nan 8.290 nan 0.000 0.542 98 Q N 0.661 120.462 119.800 0.001 0.000 2.119 98 Q HA -0.002 4.339 4.340 0.000 0.000 0.201 98 Q C 2.346 178.323 176.000 -0.039 0.000 0.972 98 Q CA 1.782 57.576 55.803 -0.015 0.000 0.847 98 Q CB -0.309 28.418 28.738 -0.020 0.000 0.903 98 Q HN 0.521 nan 8.270 nan 0.000 0.433 99 K N -0.843 119.531 120.400 -0.042 0.000 2.057 99 K HA -0.115 4.205 4.320 0.000 0.000 0.207 99 K C 1.850 178.416 176.600 -0.057 0.000 1.049 99 K CA 1.205 57.431 56.287 -0.101 0.000 0.931 99 K CB -0.282 32.191 32.500 -0.045 0.000 0.714 99 K HN 0.261 nan 8.250 nan 0.000 0.440 100 A N 1.177 124.031 122.820 0.057 0.000 1.902 100 A HA -0.112 4.208 4.320 0.000 0.000 0.217 100 A C 2.087 179.731 177.584 0.101 0.000 1.181 100 A CA 1.210 53.328 52.037 0.136 0.000 0.623 100 A CB -0.581 18.477 19.000 0.097 0.000 0.818 100 A HN 0.317 nan 8.150 nan 0.000 0.443 101 L N -0.443 120.804 121.223 0.041 0.000 2.131 101 L HA -0.186 4.154 4.340 0.000 0.000 0.210 101 L C 1.970 178.850 176.870 0.016 0.000 1.092 101 L CA 1.275 56.134 54.840 0.031 0.000 0.759 101 L CB -0.550 41.517 42.059 0.014 0.000 0.903 101 L HN 0.321 nan 8.230 nan 0.000 0.435 102 D N -0.854 119.519 120.400 -0.045 0.000 2.117 102 D HA -0.192 4.448 4.640 0.000 0.000 0.198 102 D C 2.077 178.351 176.300 -0.042 0.000 0.982 102 D CA 1.371 55.316 54.000 -0.092 0.000 0.828 102 D CB -0.180 40.496 40.800 -0.207 0.000 0.967 102 D HN 0.253 nan 8.370 nan 0.000 0.464 103 Y N 0.990 121.303 120.300 0.021 0.000 2.200 103 Y HA -0.037 4.513 4.550 0.000 0.000 0.290 103 Y C 2.442 178.359 175.900 0.029 0.000 1.137 103 Y CA 0.246 58.360 58.100 0.023 0.000 1.163 103 Y CB -0.580 37.890 38.460 0.018 0.000 0.988 103 Y HN -0.024 nan 8.280 nan 0.000 0.518 104 I N -0.659 120.024 120.570 0.189 0.000 2.286 104 I HA -0.324 3.846 4.170 0.000 0.000 0.248 104 I C 2.507 178.683 176.117 0.099 0.000 1.115 104 I CA 1.178 62.550 61.300 0.119 0.000 1.392 104 I CB -0.554 37.496 38.000 0.083 0.000 1.065 104 I HN 0.162 nan 8.210 nan 0.000 0.418 105 A N 0.022 122.894 122.820 0.086 0.000 1.972 105 A HA -0.238 4.083 4.320 0.000 0.000 0.219 105 A C 2.255 179.896 177.584 0.096 0.000 1.169 105 A CA 1.429 53.513 52.037 0.079 0.000 0.635 105 A CB -0.480 18.550 19.000 0.050 0.000 0.810 105 A HN 0.465 nan 8.150 nan 0.000 0.446 106 Q N -0.701 119.162 119.800 0.105 0.000 2.119 106 Q HA -0.046 4.294 4.340 0.000 0.000 0.201 106 Q C 1.976 178.033 176.000 0.096 0.000 0.972 106 Q CA 1.338 57.205 55.803 0.106 0.000 0.847 106 Q CB -0.234 28.587 28.738 0.137 0.000 0.903 106 Q HN 0.749 nan 8.270 nan 0.000 0.433 107 I N 0.943 121.578 120.570 0.108 0.000 2.315 107 I HA -0.254 3.916 4.170 0.000 0.000 0.248 107 I C 2.291 178.494 176.117 0.143 0.000 1.117 107 I CA 1.027 62.391 61.300 0.107 0.000 1.404 107 I CB -0.297 37.780 38.000 0.128 0.000 1.071 107 I HN 0.276 nan 8.210 nan 0.000 0.419 108 D N 1.448 121.928 120.400 0.133 0.000 2.117 108 D HA -0.263 4.377 4.640 0.000 0.000 0.197 108 D C 2.132 178.615 176.300 0.305 0.000 0.987 108 D CA 1.377 55.490 54.000 0.188 0.000 0.829 108 D CB 0.103 41.017 40.800 0.191 0.000 0.961 108 D HN 0.267 nan 8.370 nan 0.000 0.460 109 K N 0.367 120.895 120.400 0.214 0.000 2.026 109 K HA -0.132 4.188 4.320 0.000 0.000 0.208 109 K C 2.510 179.190 176.600 0.134 0.000 1.048 109 K CA 0.948 57.352 56.287 0.196 0.000 0.929 109 K CB -0.111 32.465 32.500 0.125 0.000 0.713 109 K HN 0.183 nan 8.250 nan 0.000 0.439 110 I N 0.493 121.075 120.570 0.019 0.000 2.252 110 I HA -0.248 3.922 4.170 0.000 0.000 0.245 110 I C 2.231 178.280 176.117 -0.113 0.000 1.102 110 I CA 0.959 62.124 61.300 -0.226 0.000 1.385 110 I CB -0.322 37.396 38.000 -0.470 0.000 1.064 110 I HN 0.180 nan 8.210 nan 0.000 0.414 111 F N 1.154 121.053 119.950 -0.086 0.000 2.043 111 F HA -0.280 4.247 4.527 0.000 0.000 0.297 111 F C 2.077 177.647 175.800 -0.382 0.000 1.121 111 F CA 1.809 59.649 58.000 -0.266 0.000 1.199 111 F CB -0.623 38.049 39.000 -0.547 0.000 0.968 111 F HN -0.005 nan 8.300 nan 0.000 0.478 112 W N 0.895 122.200 121.300 0.009 0.000 2.425 112 W HA -0.072 4.588 4.660 0.000 0.000 0.277 112 W C 2.352 178.805 176.519 -0.111 0.000 1.231 112 W CA 1.144 58.438 57.345 -0.085 0.000 1.248 112 W CB -0.438 29.061 29.460 0.065 0.000 1.117 112 W HN 0.106 nan 8.180 nan 0.000 0.568 113 E N -0.511 119.745 120.200 0.093 0.000 2.106 113 E HA -0.177 4.174 4.350 0.000 0.000 0.192 113 E C 2.190 178.805 176.600 0.025 0.000 0.984 113 E CA 1.815 58.269 56.400 0.089 0.000 0.806 113 E CB -0.411 29.369 29.700 0.132 0.000 0.750 113 E HN 0.285 nan 8.360 nan 0.000 0.458 114 T N -0.707 113.777 114.554 -0.116 0.000 3.035 114 T HA 0.011 4.361 4.350 0.000 0.000 0.268 114 T C 1.606 176.215 174.700 -0.152 0.000 1.109 114 T CA 0.424 62.433 62.100 -0.152 0.000 1.119 114 T CB 0.108 68.714 68.868 -0.437 0.000 0.900 114 T HN -0.108 nan 8.240 nan 0.000 0.503 115 K N 0.982 121.247 120.400 -0.224 0.000 2.418 115 K HA 0.203 4.523 4.320 0.000 0.000 0.195 115 K C 2.002 178.606 176.600 0.007 0.000 1.035 115 K CA 0.367 56.562 56.287 -0.153 0.000 1.003 115 K CB 0.095 32.465 32.500 -0.217 0.000 0.793 115 K HN 0.438 nan 8.250 nan 0.000 0.494 116 K N 0.838 121.259 120.400 0.035 0.000 2.067 116 K HA 0.075 4.395 4.320 0.000 0.000 0.203 116 K C 1.210 177.839 176.600 0.049 0.000 1.048 116 K CA 0.375 56.698 56.287 0.060 0.000 0.954 116 K CB 0.016 32.561 32.500 0.075 0.000 0.737 116 K HN 0.028 nan 8.250 nan 0.000 0.444 117 A N 0.000 122.851 122.820 0.051 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.067 52.037 0.050 0.000 0.836 117 A CB 0.000 19.041 19.000 0.068 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486