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 1q0d_1_G 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 0.000 175.299 175.328 -0.049 0.000 0.993 1 H CA 0.000 55.855 56.048 -0.321 0.000 1.023 1 H CB 0.000 29.641 29.762 -0.201 0.000 1.292 2 C N -0.665 118.728 119.300 0.154 0.000 2.906 2 C HA 0.462 4.921 4.460 -0.000 0.000 0.274 2 C C 0.867 175.894 174.990 0.062 0.000 1.257 2 C CA 0.366 59.398 59.018 0.023 0.000 1.695 2 C CB -0.040 27.719 27.740 0.031 0.000 1.958 2 C HN 0.514 nan 8.230 nan 0.000 0.619 3 D N -0.619 119.839 120.400 0.097 0.000 3.090 3 D HA -0.169 4.471 4.640 -0.000 0.000 0.215 3 D C 0.652 176.996 176.300 0.073 0.000 1.140 3 D CA 0.948 55.008 54.000 0.100 0.000 0.937 3 D CB -1.313 39.541 40.800 0.090 0.000 1.108 3 D HN 0.517 nan 8.370 nan 0.000 0.420 4 L N 0.720 121.978 121.223 0.059 0.000 2.017 4 L HA 0.140 4.479 4.340 -0.000 0.000 0.208 4 L C -1.042 175.856 176.870 0.046 0.000 1.073 4 L CA 1.573 56.440 54.840 0.044 0.000 0.745 4 L CB -1.251 40.828 42.059 0.033 0.000 0.894 4 L HN 0.163 nan 8.230 nan 0.000 0.432 5 P HA 0.149 nan 4.420 nan 0.000 0.279 5 P C 0.356 177.671 177.300 0.026 0.000 1.252 5 P CA -0.081 63.057 63.100 0.064 0.000 0.811 5 P CB 1.338 33.107 31.700 0.115 0.000 1.035 6 C N -2.078 117.209 119.300 -0.023 0.000 2.735 6 C HA 0.526 4.986 4.460 -0.000 0.000 0.271 6 C C 1.602 176.545 174.990 -0.078 0.000 1.281 6 C CA 0.395 59.383 59.018 -0.050 0.000 1.719 6 C CB -1.116 26.586 27.740 -0.064 0.000 2.024 6 C HN 0.805 nan 8.230 nan 0.000 0.566 7 G N 0.795 109.543 108.800 -0.087 0.000 2.159 7 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.256 7 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.256 7 G C -0.123 174.724 174.900 -0.088 0.000 0.977 7 G CA 0.348 45.450 45.100 0.004 0.000 0.652 7 G HN 0.914 nan 8.290 nan 0.000 0.531 8 V N 0.809 120.500 119.914 -0.370 0.000 2.347 8 V HA 0.725 4.845 4.120 -0.000 0.000 0.280 8 V C -0.397 175.261 176.094 -0.728 0.000 1.021 8 V CA -0.712 61.335 62.300 -0.421 0.000 0.847 8 V CB 0.770 32.326 31.823 -0.444 0.000 0.990 8 V HN 0.268 nan 8.190 nan 0.000 0.444 9 Y N 2.093 122.255 120.300 -0.230 0.000 2.534 9 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 9 Y C -0.340 175.297 175.900 -0.438 0.000 1.031 9 Y CA -1.038 56.870 58.100 -0.320 0.000 1.022 9 Y CB 2.396 40.661 38.460 -0.326 0.000 1.292 9 Y HN 0.550 nan 8.280 nan 0.000 0.459 10 D N 2.179 122.327 120.400 -0.420 0.000 2.614 10 D HA 0.236 4.875 4.640 -0.000 0.000 0.203 10 D C -2.581 173.409 176.300 -0.517 0.000 1.312 10 D CA -1.621 52.071 54.000 -0.513 0.000 0.889 10 D CB 2.681 43.390 40.800 -0.152 0.000 1.615 10 D HN 0.137 nan 8.370 nan 0.000 0.567 11 P HA -0.025 nan 4.420 nan 0.000 0.226 11 P C 1.073 178.262 177.300 -0.187 0.000 1.146 11 P CA 0.873 63.731 63.100 -0.404 0.000 0.773 11 P CB 0.309 31.784 31.700 -0.375 0.000 0.772 12 A N -0.219 122.518 122.820 -0.139 0.000 1.978 12 A HA -0.280 4.039 4.320 -0.000 0.000 0.220 12 A C 2.188 179.704 177.584 -0.113 0.000 1.170 12 A CA 1.523 53.520 52.037 -0.068 0.000 0.636 12 A CB -1.009 17.978 19.000 -0.022 0.000 0.810 12 A HN 0.241 nan 8.150 nan 0.000 0.448 13 Q N -0.753 118.919 119.800 -0.213 0.000 2.050 13 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 13 Q C 2.473 178.291 176.000 -0.303 0.000 0.980 13 Q CA 1.444 57.017 55.803 -0.383 0.000 0.840 13 Q CB -0.374 27.923 28.738 -0.735 0.000 0.898 13 Q HN 0.696 nan 8.270 nan 0.000 0.424 14 A N 1.270 123.993 122.820 -0.162 0.000 1.898 14 A HA -0.190 4.129 4.320 -0.000 0.000 0.216 14 A C 2.056 179.670 177.584 0.050 0.000 1.181 14 A CA 1.323 53.399 52.037 0.065 0.000 0.620 14 A CB -0.492 18.556 19.000 0.081 0.000 0.819 14 A HN 0.217 nan 8.150 nan 0.000 0.442 15 R N -0.129 120.374 120.500 0.005 0.000 2.083 15 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 15 R C 1.963 178.279 176.300 0.025 0.000 1.137 15 R CA 1.923 58.035 56.100 0.021 0.000 0.951 15 R CB -0.449 29.859 30.300 0.013 0.000 0.851 15 R HN 0.549 nan 8.270 nan 0.000 0.434 16 I N 1.036 121.612 120.570 0.010 0.000 2.208 16 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 16 I C 2.232 178.374 176.117 0.040 0.000 1.097 16 I CA 1.260 62.571 61.300 0.018 0.000 1.363 16 I CB -0.318 37.684 38.000 0.003 0.000 1.051 16 I HN 0.226 nan 8.210 nan 0.000 0.413 17 E N 0.914 121.154 120.200 0.066 0.000 2.106 17 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 17 E C 2.339 178.980 176.600 0.068 0.000 0.984 17 E CA 1.366 57.818 56.400 0.087 0.000 0.806 17 E CB -0.283 29.509 29.700 0.153 0.000 0.750 17 E HN 0.503 nan 8.360 nan 0.000 0.458 18 A N 1.317 124.178 122.820 0.068 0.000 1.969 18 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 18 A C 2.020 179.630 177.584 0.044 0.000 1.169 18 A CA 1.253 53.324 52.037 0.057 0.000 0.635 18 A CB -0.354 18.683 19.000 0.061 0.000 0.810 18 A HN 0.184 nan 8.150 nan 0.000 0.445 19 E N -0.176 120.048 120.200 0.040 0.000 2.106 19 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 19 E C 2.218 178.838 176.600 0.033 0.000 0.984 19 E CA 1.207 57.626 56.400 0.032 0.000 0.806 19 E CB -0.097 29.619 29.700 0.028 0.000 0.750 19 E HN 0.582 nan 8.360 nan 0.000 0.458 20 S N 0.319 116.040 115.700 0.035 0.000 2.383 20 S HA -0.116 4.353 4.470 -0.000 0.000 0.227 20 S C 2.174 176.792 174.600 0.030 0.000 1.026 20 S CA 0.669 58.889 58.200 0.033 0.000 0.981 20 S CB -0.075 63.145 63.200 0.034 0.000 0.818 20 S HN 0.060 nan 8.310 nan 0.000 0.472 21 V N 2.078 122.011 119.914 0.031 0.000 2.255 21 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 21 V C 2.441 178.550 176.094 0.026 0.000 1.051 21 V CA 1.907 64.222 62.300 0.025 0.000 1.018 21 V CB -0.508 31.332 31.823 0.029 0.000 0.641 21 V HN 0.446 nan 8.190 nan 0.000 0.445 22 K N 0.029 120.446 120.400 0.029 0.000 2.057 22 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 22 K C 2.196 178.816 176.600 0.033 0.000 1.050 22 K CA 1.454 57.758 56.287 0.029 0.000 0.935 22 K CB -0.310 32.206 32.500 0.026 0.000 0.715 22 K HN 0.422 nan 8.250 nan 0.000 0.439 23 A N 1.363 124.204 122.820 0.035 0.000 1.933 23 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 23 A C 2.050 179.668 177.584 0.057 0.000 1.175 23 A CA 1.414 53.477 52.037 0.042 0.000 0.628 23 A CB -0.523 18.501 19.000 0.040 0.000 0.814 23 A HN 0.345 nan 8.150 nan 0.000 0.444 24 I N -0.642 119.956 120.570 0.048 0.000 2.252 24 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 24 I C 2.772 178.925 176.117 0.060 0.000 1.102 24 I CA 1.466 62.796 61.300 0.050 0.000 1.385 24 I CB -0.448 37.556 38.000 0.006 0.000 1.064 24 I HN 0.439 nan 8.210 nan 0.000 0.414 25 Q N 0.568 120.394 119.800 0.043 0.000 2.084 25 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 25 Q C 2.084 178.121 176.000 0.062 0.000 0.978 25 Q CA 1.570 57.400 55.803 0.044 0.000 0.844 25 Q CB -0.158 28.599 28.738 0.031 0.000 0.898 25 Q HN 0.553 nan 8.270 nan 0.000 0.426 26 E N 0.488 120.723 120.200 0.058 0.000 2.077 26 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 26 E C 1.973 178.619 176.600 0.077 0.000 0.989 26 E CA 0.760 57.194 56.400 0.055 0.000 0.800 26 E CB 0.101 29.826 29.700 0.043 0.000 0.746 26 E HN 0.163 nan 8.360 nan 0.000 0.452 27 K N 0.463 120.933 120.400 0.117 0.000 2.057 27 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 27 K C 2.074 178.822 176.600 0.246 0.000 1.050 27 K CA 1.062 57.451 56.287 0.170 0.000 0.935 27 K CB -0.267 32.410 32.500 0.295 0.000 0.715 27 K HN 0.240 nan 8.250 nan 0.000 0.439 28 M N 0.486 120.251 119.600 0.274 0.000 2.213 28 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 28 M C 2.263 178.656 176.300 0.155 0.000 1.062 28 M CA 1.490 56.954 55.300 0.274 0.000 1.105 28 M CB -0.425 32.256 32.600 0.135 0.000 1.385 28 M HN 0.103 nan 8.290 nan 0.000 0.417 29 A N 0.093 122.972 122.820 0.098 0.000 2.015 29 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 29 A C 2.032 179.641 177.584 0.042 0.000 1.163 29 A CA 1.675 53.747 52.037 0.059 0.000 0.646 29 A CB -0.481 18.544 19.000 0.042 0.000 0.806 29 A HN 0.493 nan 8.150 nan 0.000 0.448 30 A N -1.240 121.600 122.820 0.034 0.000 2.503 30 A HA 0.365 4.684 4.320 -0.000 0.000 0.263 30 A C 0.290 177.850 177.584 -0.040 0.000 1.258 30 A CA -0.091 51.944 52.037 -0.003 0.000 0.936 30 A CB -0.065 18.925 19.000 -0.015 0.000 1.070 30 A HN 0.298 nan 8.150 nan 0.000 0.522 31 N N 0.186 118.874 118.700 -0.020 0.000 2.594 31 N HA 0.160 4.900 4.740 -0.000 0.000 0.280 31 N C -1.359 174.192 175.510 0.068 0.000 1.156 31 N CA -0.187 52.809 53.050 -0.090 0.000 0.831 31 N CB 1.508 39.725 38.487 -0.450 0.000 1.379 31 N HN 0.013 nan 8.380 nan 0.000 0.536 32 D N 0.711 121.141 120.400 0.051 0.000 2.325 32 D HA 0.012 4.652 4.640 -0.000 0.000 0.225 32 D C -0.265 176.091 176.300 0.094 0.000 1.096 32 D CA 0.034 54.083 54.000 0.082 0.000 0.844 32 D CB 0.145 40.973 40.800 0.045 0.000 0.925 32 D HN 0.528 nan 8.370 nan 0.000 0.513 33 D N 0.745 121.211 120.400 0.111 0.000 2.493 33 D HA -0.116 4.524 4.640 -0.000 0.000 0.240 33 D C 1.512 177.905 176.300 0.156 0.000 1.142 33 D CA -0.303 53.774 54.000 0.129 0.000 0.872 33 D CB 1.001 41.882 40.800 0.135 0.000 1.173 33 D HN 0.051 nan 8.370 nan 0.000 0.467 34 L N 5.546 126.824 121.223 0.091 0.000 1.971 34 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 34 L C 1.903 178.730 176.870 -0.071 0.000 1.072 34 L CA 2.052 56.880 54.840 -0.020 0.000 0.758 34 L CB -0.933 41.056 42.059 -0.117 0.000 0.889 34 L HN 0.588 nan 8.230 nan 0.000 0.433 35 H N -2.089 117.025 119.070 0.074 0.000 2.421 35 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 35 H C 1.749 177.122 175.328 0.076 0.000 1.087 35 H CA 2.036 58.121 56.048 0.061 0.000 1.330 35 H CB -0.383 29.414 29.762 0.060 0.000 1.388 35 H HN 0.452 nan 8.280 nan 0.000 0.526 36 F N 1.479 121.489 119.950 0.100 0.000 2.146 36 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 36 F C 2.140 177.956 175.800 0.027 0.000 1.096 36 F CA 1.131 59.164 58.000 0.056 0.000 1.275 36 F CB -0.028 38.998 39.000 0.043 0.000 1.008 36 F HN 0.036 nan 8.300 nan 0.000 0.480 37 Q N 0.612 120.430 119.800 0.030 0.000 2.084 37 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 37 Q C 2.508 178.425 176.000 -0.138 0.000 0.978 37 Q CA 2.058 57.822 55.803 -0.064 0.000 0.844 37 Q CB -0.582 28.169 28.738 0.022 0.000 0.898 37 Q HN 0.527 nan 8.270 nan 0.000 0.426 38 I N 0.305 120.811 120.570 -0.108 0.000 2.142 38 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 38 I C 2.541 178.586 176.117 -0.120 0.000 1.078 38 I CA 1.204 62.443 61.300 -0.102 0.000 1.343 38 I CB -0.268 37.677 38.000 -0.092 0.000 1.046 38 I HN 0.158 nan 8.210 nan 0.000 0.405 39 R N 0.803 121.219 120.500 -0.140 0.000 2.073 39 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 39 R C 2.459 178.619 176.300 -0.234 0.000 1.134 39 R CA 1.547 57.554 56.100 -0.155 0.000 0.952 39 R CB -0.575 29.646 30.300 -0.133 0.000 0.850 39 R HN 0.380 nan 8.270 nan 0.000 0.433 40 A N 0.555 123.126 122.820 -0.415 0.000 1.902 40 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 40 A C 2.194 179.656 177.584 -0.202 0.000 1.181 40 A CA 1.971 53.766 52.037 -0.404 0.000 0.623 40 A CB -0.798 17.829 19.000 -0.623 0.000 0.818 40 A HN 0.288 nan 8.150 nan 0.000 0.443 41 T N -0.412 114.044 114.554 -0.162 0.000 2.708 41 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 41 T C 1.894 176.548 174.700 -0.076 0.000 1.037 41 T CA 1.527 63.570 62.100 -0.095 0.000 1.146 41 T CB -0.440 68.382 68.868 -0.076 0.000 0.865 41 T HN 0.151 nan 8.240 nan 0.000 0.435 42 V N 1.406 121.272 119.914 -0.081 0.000 2.287 42 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 42 V C 2.378 178.440 176.094 -0.054 0.000 1.053 42 V CA 1.581 63.845 62.300 -0.059 0.000 1.027 42 V CB -0.563 31.227 31.823 -0.055 0.000 0.646 42 V HN 0.484 nan 8.190 nan 0.000 0.447 43 I N -0.295 120.234 120.570 -0.068 0.000 2.353 43 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 43 I C 2.536 178.629 176.117 -0.040 0.000 1.119 43 I CA 1.637 62.906 61.300 -0.052 0.000 1.417 43 I CB -0.400 37.563 38.000 -0.062 0.000 1.078 43 I HN 0.277 nan 8.210 nan 0.000 0.421 44 K N 1.246 121.616 120.400 -0.049 0.000 2.057 44 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 44 K C 2.044 178.633 176.600 -0.020 0.000 1.049 44 K CA 1.755 58.024 56.287 -0.030 0.000 0.931 44 K CB 0.006 32.485 32.500 -0.034 0.000 0.714 44 K HN 0.075 nan 8.250 nan 0.000 0.440 45 E N 0.783 120.966 120.200 -0.027 0.000 2.058 45 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 45 E C 1.984 178.573 176.600 -0.019 0.000 0.997 45 E CA 1.796 58.183 56.400 -0.022 0.000 0.801 45 E CB 0.042 29.726 29.700 -0.027 0.000 0.746 45 E HN 0.412 nan 8.360 nan 0.000 0.450 46 Q N -0.612 119.175 119.800 -0.022 0.000 2.046 46 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 46 Q C 2.157 178.151 176.000 -0.011 0.000 0.975 46 Q CA 1.201 56.992 55.803 -0.020 0.000 0.836 46 Q CB -0.062 28.663 28.738 -0.022 0.000 0.896 46 Q HN 0.089 nan 8.270 nan 0.000 0.428 47 R N 0.515 121.015 120.500 -0.001 0.000 2.115 47 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 47 R C 2.056 178.372 176.300 0.026 0.000 1.111 47 R CA 1.242 57.353 56.100 0.019 0.000 0.976 47 R CB -1.095 29.219 30.300 0.024 0.000 0.870 47 R HN 0.279 nan 8.270 nan 0.000 0.445 48 A N 1.226 124.056 122.820 0.016 0.000 1.930 48 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 48 A C 2.175 179.768 177.584 0.016 0.000 1.175 48 A CA 1.624 53.674 52.037 0.021 0.000 0.627 48 A CB -0.313 18.694 19.000 0.012 0.000 0.815 48 A HN 0.291 nan 8.150 nan 0.000 0.443 49 E N 0.301 120.502 120.200 0.001 0.000 2.077 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 49 E C 1.792 178.384 176.600 -0.014 0.000 0.989 49 E CA 1.261 57.656 56.400 -0.008 0.000 0.800 49 E CB -0.421 29.264 29.700 -0.025 0.000 0.746 49 E HN 0.593 nan 8.360 nan 0.000 0.452 50 L N -0.168 121.038 121.223 -0.029 0.000 2.046 50 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 50 L C 2.521 179.344 176.870 -0.077 0.000 1.077 50 L CA 1.091 55.875 54.840 -0.092 0.000 0.747 50 L CB -0.587 41.450 42.059 -0.037 0.000 0.896 50 L HN 0.231 nan 8.230 nan 0.000 0.432 51 A N 0.195 123.055 122.820 0.065 0.000 1.902 51 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 51 A C 2.324 179.965 177.584 0.094 0.000 1.181 51 A CA 1.726 53.847 52.037 0.140 0.000 0.623 51 A CB -0.350 18.714 19.000 0.106 0.000 0.818 51 A HN 0.316 nan 8.150 nan 0.000 0.443 52 K N -1.478 118.953 120.400 0.051 0.000 2.057 52 K HA -0.204 4.115 4.320 -0.000 0.000 0.207 52 K C 2.107 178.736 176.600 0.049 0.000 1.049 52 K CA 1.675 57.986 56.287 0.040 0.000 0.931 52 K CB -0.361 32.153 32.500 0.022 0.000 0.714 52 K HN 0.729 nan 8.250 nan 0.000 0.440 53 H N 0.771 119.798 119.070 -0.072 0.000 2.319 53 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 53 H C 1.999 177.309 175.328 -0.030 0.000 1.092 53 H CA 1.861 57.854 56.048 -0.092 0.000 1.302 53 H CB -0.044 29.592 29.762 -0.209 0.000 1.373 53 H HN 0.260 nan 8.280 nan 0.000 0.497 54 H N 0.009 119.057 119.070 -0.035 0.000 2.352 54 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 54 H C 2.609 177.913 175.328 -0.040 0.000 1.097 54 H CA 1.567 57.573 56.048 -0.070 0.000 1.311 54 H CB -0.382 29.387 29.762 0.011 0.000 1.377 54 H HN 0.372 nan 8.280 nan 0.000 0.504 55 L N 0.387 121.685 121.223 0.125 0.000 2.093 55 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 55 L C 2.103 179.072 176.870 0.165 0.000 1.085 55 L CA 0.967 55.882 54.840 0.125 0.000 0.755 55 L CB -0.248 41.866 42.059 0.092 0.000 0.904 55 L HN 0.111 nan 8.230 nan 0.000 0.435 56 D N -0.224 120.238 120.400 0.104 0.000 2.144 56 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 56 D C 2.332 178.783 176.300 0.252 0.000 0.984 56 D CA 1.016 55.131 54.000 0.192 0.000 0.834 56 D CB -0.135 40.733 40.800 0.114 0.000 0.955 56 D HN 0.092 nan 8.370 nan 0.000 0.465 57 V N 1.062 121.015 119.914 0.066 0.000 2.343 57 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 57 V C 2.627 178.839 176.094 0.196 0.000 1.051 57 V CA 1.079 63.437 62.300 0.096 0.000 1.036 57 V CB -0.420 31.402 31.823 -0.001 0.000 0.654 57 V HN 0.198 nan 8.190 nan 0.000 0.451 58 L N -1.588 119.743 121.223 0.180 0.000 2.046 58 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 58 L C 2.327 179.390 176.870 0.322 0.000 1.077 58 L CA 2.223 57.122 54.840 0.098 0.000 0.747 58 L CB -0.584 41.507 42.059 0.054 0.000 0.896 58 L HN 0.535 nan 8.230 nan 0.000 0.432 59 W N 1.123 122.617 121.300 0.323 0.000 2.355 59 W HA -0.242 4.418 4.660 -0.000 0.000 0.309 59 W C 2.942 179.697 176.519 0.394 0.000 1.206 59 W CA 1.994 59.617 57.345 0.464 0.000 1.284 59 W CB -0.242 29.410 29.460 0.320 0.000 1.145 59 W HN 0.232 nan 8.180 nan 0.000 0.502 60 S N -1.044 114.789 115.700 0.222 0.000 2.406 60 S HA -0.084 4.386 4.470 -0.000 0.000 0.224 60 S C 1.282 175.878 174.600 -0.006 0.000 1.030 60 S CA 1.410 59.580 58.200 -0.050 0.000 0.958 60 S CB -0.386 62.896 63.200 0.136 0.000 0.811 60 S HN 0.190 nan 8.310 nan 0.000 0.489 61 D N -0.306 120.139 120.400 0.076 0.000 2.490 61 D HA 0.167 4.807 4.640 -0.000 0.000 0.244 61 D C 1.573 177.832 176.300 -0.068 0.000 0.979 61 D CA 0.685 54.733 54.000 0.080 0.000 0.924 61 D CB -0.536 40.416 40.800 0.254 0.000 1.075 61 D HN 0.452 nan 8.370 nan 0.000 0.488 62 Y N 0.880 120.932 120.300 -0.413 0.000 2.153 62 Y HA 0.092 4.642 4.550 -0.000 0.000 0.289 62 Y C 0.210 175.854 175.900 -0.427 0.000 1.119 62 Y CA 0.486 58.105 58.100 -0.802 0.000 1.116 62 Y CB -0.317 37.315 38.460 -1.380 0.000 1.004 62 Y HN -0.284 nan 8.280 nan 0.000 0.501 63 F N 3.248 123.001 119.950 -0.328 0.000 2.578 63 F HA 0.178 4.705 4.527 -0.000 0.000 0.376 63 F C 0.355 175.919 175.800 -0.395 0.000 1.085 63 F CA -0.042 57.727 58.000 -0.385 0.000 1.260 63 F CB 0.229 38.957 39.000 -0.454 0.000 1.095 63 F HN -0.041 nan 8.300 nan 0.000 0.573 64 K N 4.398 124.625 120.400 -0.288 0.000 2.306 64 K HA 0.385 4.705 4.320 -0.000 0.000 0.236 64 K C -1.895 174.537 176.600 -0.280 0.000 1.013 64 K CA -1.999 54.079 56.287 -0.348 0.000 0.857 64 K CB 0.676 32.861 32.500 -0.524 0.000 1.214 64 K HN 0.060 nan 8.250 nan 0.000 0.449 65 P HA -0.144 nan 4.420 nan 0.000 0.216 65 P C -1.519 175.771 177.300 -0.017 0.000 1.157 65 P CA 1.902 65.058 63.100 0.094 0.000 0.880 65 P CB -0.601 31.117 31.700 0.030 0.000 0.791 66 P HA -0.175 nan 4.420 nan 0.000 0.216 66 P C 1.196 178.459 177.300 -0.062 0.000 1.150 66 P CA 1.531 64.547 63.100 -0.140 0.000 0.837 66 P CB -0.510 31.061 31.700 -0.216 0.000 0.786 67 H N -2.493 116.492 119.070 -0.141 0.000 2.326 67 H HA -0.065 4.491 4.556 -0.000 0.000 0.301 67 H C 1.615 176.834 175.328 -0.181 0.000 1.081 67 H CA 0.744 56.691 56.048 -0.168 0.000 1.334 67 H CB -0.582 28.993 29.762 -0.312 0.000 1.385 67 H HN 0.084 nan 8.280 nan 0.000 0.504 68 F N 0.983 120.963 119.950 0.050 0.000 2.293 68 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 68 F C 2.462 178.264 175.800 0.004 0.000 1.086 68 F CA 1.099 59.062 58.000 -0.061 0.000 1.375 68 F CB -0.185 38.730 39.000 -0.142 0.000 1.045 68 F HN 0.177 nan 8.300 nan 0.000 0.516 69 E N 0.238 120.530 120.200 0.154 0.000 2.046 69 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 69 E C 2.162 178.761 176.600 -0.001 0.000 0.982 69 E CA 1.681 58.126 56.400 0.074 0.000 0.800 69 E CB -0.364 29.358 29.700 0.037 0.000 0.756 69 E HN 0.122 nan 8.360 nan 0.000 0.449 70 S N -0.906 114.763 115.700 -0.051 0.000 2.402 70 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 70 S C -0.136 174.169 174.600 -0.493 0.000 1.021 70 S CA 0.794 58.834 58.200 -0.265 0.000 0.974 70 S CB -0.198 62.825 63.200 -0.296 0.000 0.800 70 S HN 0.294 nan 8.310 nan 0.000 0.484 71 Y N 1.018 121.316 120.300 -0.002 0.000 2.748 71 Y HA 0.322 4.872 4.550 -0.000 0.000 0.359 71 Y C -1.989 173.927 175.900 0.027 0.000 1.030 71 Y CA -2.509 55.585 58.100 -0.011 0.000 1.169 71 Y CB 0.872 39.287 38.460 -0.075 0.000 1.127 71 Y HN 0.082 nan 8.280 nan 0.000 0.644 72 P HA -0.218 nan 4.420 nan 0.000 0.226 72 P C 0.800 178.188 177.300 0.147 0.000 1.146 72 P CA 1.500 64.681 63.100 0.135 0.000 0.773 72 P CB 0.496 32.247 31.700 0.084 0.000 0.772 73 E N -0.374 119.913 120.200 0.145 0.000 2.474 73 E HA -0.020 4.330 4.350 -0.000 0.000 0.195 73 E C 1.798 178.463 176.600 0.108 0.000 1.039 73 E CA -0.117 56.355 56.400 0.120 0.000 0.881 73 E CB -0.845 28.921 29.700 0.109 0.000 0.970 73 E HN 0.119 nan 8.360 nan 0.000 0.486 74 L N 1.969 123.258 121.223 0.109 0.000 2.012 74 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 74 L C 2.310 179.247 176.870 0.112 0.000 1.073 74 L CA 1.886 56.742 54.840 0.026 0.000 0.748 74 L CB -0.829 41.167 42.059 -0.105 0.000 0.891 74 L HN 0.153 nan 8.230 nan 0.000 0.431 75 H N -0.926 118.284 119.070 0.234 0.000 2.319 75 H HA -0.141 4.415 4.556 -0.000 0.000 0.297 75 H C 2.100 177.429 175.328 0.002 0.000 1.097 75 H CA 2.106 58.256 56.048 0.169 0.000 1.285 75 H CB -0.679 29.124 29.762 0.067 0.000 1.368 75 H HN 0.370 nan 8.280 nan 0.000 0.495 76 T N 1.750 116.379 114.554 0.125 0.000 2.746 76 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 76 T C 2.238 176.893 174.700 -0.076 0.000 1.039 76 T CA 1.007 63.109 62.100 0.003 0.000 1.142 76 T CB -0.464 68.415 68.868 0.019 0.000 0.866 76 T HN 0.077 nan 8.240 nan 0.000 0.444 77 L N 1.440 122.640 121.223 -0.039 0.000 2.012 77 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 77 L C 2.418 179.195 176.870 -0.154 0.000 1.073 77 L CA 1.644 56.431 54.840 -0.088 0.000 0.748 77 L CB -0.763 41.295 42.059 -0.001 0.000 0.891 77 L HN 0.088 nan 8.230 nan 0.000 0.431 78 V N 0.114 119.981 119.914 -0.078 0.000 2.358 78 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 78 V C 2.501 178.468 176.094 -0.211 0.000 1.047 78 V CA 1.951 64.199 62.300 -0.088 0.000 1.035 78 V CB -1.039 30.788 31.823 0.007 0.000 0.658 78 V HN 0.614 nan 8.190 nan 0.000 0.452 79 N N 0.318 118.864 118.700 -0.257 0.000 2.120 79 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 79 N C 1.865 177.216 175.510 -0.266 0.000 1.024 79 N CA 1.740 54.619 53.050 -0.284 0.000 0.852 79 N CB 0.049 38.386 38.487 -0.251 0.000 1.003 79 N HN 0.623 nan 8.380 nan 0.000 0.424 80 E N 0.274 120.269 120.200 -0.341 0.000 2.150 80 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 80 E C 1.990 178.258 176.600 -0.554 0.000 0.985 80 E CA 0.842 56.947 56.400 -0.491 0.000 0.814 80 E CB -0.062 29.173 29.700 -0.775 0.000 0.752 80 E HN 0.405 nan 8.360 nan 0.000 0.466 81 A N 1.296 123.825 122.820 -0.485 0.000 1.873 81 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 81 A C 2.575 180.114 177.584 -0.076 0.000 1.186 81 A CA 1.698 53.620 52.037 -0.193 0.000 0.616 81 A CB -0.894 18.073 19.000 -0.054 0.000 0.823 81 A HN 0.227 nan 8.150 nan 0.000 0.442 82 V N -2.082 117.768 119.914 -0.107 0.000 2.515 82 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 82 V C 2.000 178.056 176.094 -0.064 0.000 1.058 82 V CA 2.251 64.509 62.300 -0.070 0.000 1.064 82 V CB -0.900 30.864 31.823 -0.099 0.000 0.675 82 V HN 0.473 nan 8.190 nan 0.000 0.461 83 K N 1.008 121.351 120.400 -0.095 0.000 2.148 83 K HA 0.094 4.413 4.320 -0.000 0.000 0.204 83 K C 2.394 178.982 176.600 -0.020 0.000 1.050 83 K CA 1.340 57.587 56.287 -0.066 0.000 0.942 83 K CB -0.432 32.015 32.500 -0.088 0.000 0.724 83 K HN 0.586 nan 8.250 nan 0.000 0.446 84 A N 1.136 123.957 122.820 0.002 0.000 1.969 84 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 84 A C 2.025 179.644 177.584 0.058 0.000 1.169 84 A CA 1.121 53.206 52.037 0.081 0.000 0.635 84 A CB -0.443 18.687 19.000 0.216 0.000 0.810 84 A HN 0.153 nan 8.150 nan 0.000 0.445 85 L N -0.670 120.576 121.223 0.038 0.000 2.109 85 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 85 L C 2.773 179.653 176.870 0.016 0.000 1.086 85 L CA 1.248 56.107 54.840 0.032 0.000 0.760 85 L CB -0.282 41.794 42.059 0.029 0.000 0.910 85 L HN 0.301 nan 8.230 nan 0.000 0.437 86 S N -0.109 115.592 115.700 0.003 0.000 2.383 86 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 86 S C 2.168 176.769 174.600 0.002 0.000 1.026 86 S CA 1.145 59.343 58.200 -0.003 0.000 0.981 86 S CB -0.206 62.985 63.200 -0.015 0.000 0.818 86 S HN 0.496 nan 8.310 nan 0.000 0.472 87 A N 1.423 124.249 122.820 0.010 0.000 1.930 87 A HA 0.188 4.508 4.320 -0.000 0.000 0.217 87 A C 2.313 179.907 177.584 0.016 0.000 1.175 87 A CA 1.515 53.561 52.037 0.015 0.000 0.627 87 A CB -0.912 18.104 19.000 0.026 0.000 0.815 87 A HN 0.501 nan 8.150 nan 0.000 0.443 88 A N -0.155 122.678 122.820 0.021 0.000 1.969 88 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 88 A C 2.077 179.667 177.584 0.010 0.000 1.169 88 A CA 1.679 53.728 52.037 0.020 0.000 0.635 88 A CB -0.368 18.648 19.000 0.027 0.000 0.810 88 A HN 0.536 nan 8.150 nan 0.000 0.445 89 K N -0.346 120.057 120.400 0.006 0.000 2.057 89 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 89 K C 1.748 178.345 176.600 -0.005 0.000 1.049 89 K CA 1.215 57.500 56.287 -0.003 0.000 0.931 89 K CB -0.247 32.250 32.500 -0.005 0.000 0.714 89 K HN 0.410 nan 8.250 nan 0.000 0.440 90 A N 0.774 123.592 122.820 -0.002 0.000 2.327 90 A HA 0.076 4.396 4.320 -0.000 0.000 0.228 90 A C 0.364 177.948 177.584 -0.000 0.000 1.275 90 A CA 0.051 52.086 52.037 -0.004 0.000 0.875 90 A CB 0.094 19.092 19.000 -0.003 0.000 0.925 90 A HN 0.122 nan 8.150 nan 0.000 0.493 91 S N -1.703 113.998 115.700 0.002 0.000 2.564 91 S HA 0.451 4.921 4.470 -0.000 0.000 0.274 91 S C 0.703 175.307 174.600 0.007 0.000 1.124 91 S CA 0.321 58.524 58.200 0.006 0.000 0.869 91 S CB 1.416 64.622 63.200 0.010 0.000 1.105 91 S HN 0.547 nan 8.310 nan 0.000 0.472 92 T N -0.715 113.845 114.554 0.010 0.000 3.069 92 T HA 0.246 4.596 4.350 -0.000 0.000 0.252 92 T C 0.140 174.853 174.700 0.021 0.000 1.053 92 T CA -0.115 61.994 62.100 0.015 0.000 0.964 92 T CB -0.156 68.723 68.868 0.019 0.000 1.005 92 T HN 0.493 nan 8.240 nan 0.000 0.532 93 D N 2.943 123.353 120.400 0.017 0.000 2.339 93 D HA 0.201 4.841 4.640 -0.000 0.000 0.256 93 D C -1.695 174.616 176.300 0.018 0.000 1.214 93 D CA -2.200 51.810 54.000 0.018 0.000 0.877 93 D CB 1.886 42.694 40.800 0.014 0.000 1.111 93 D HN 0.020 nan 8.370 nan 0.000 0.478 94 P HA -0.140 nan 4.420 nan 0.000 0.218 94 P C 0.920 178.228 177.300 0.014 0.000 1.146 94 P CA 1.148 64.260 63.100 0.019 0.000 0.813 94 P CB 0.243 31.955 31.700 0.020 0.000 0.778 95 A N -0.361 122.465 122.820 0.011 0.000 1.972 95 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 95 A C 2.254 179.843 177.584 0.008 0.000 1.169 95 A CA 2.454 54.495 52.037 0.005 0.000 0.635 95 A CB -1.913 17.089 19.000 0.004 0.000 0.810 95 A HN 0.351 nan 8.150 nan 0.000 0.446 96 T N -2.856 111.707 114.554 0.016 0.000 2.821 96 T HA 0.042 4.392 4.350 -0.000 0.000 0.267 96 T C 1.920 176.638 174.700 0.030 0.000 1.046 96 T CA 1.526 63.641 62.100 0.024 0.000 1.139 96 T CB -0.894 67.989 68.868 0.025 0.000 0.871 96 T HN 0.389 nan 8.240 nan 0.000 0.454 97 G N 0.898 109.713 108.800 0.025 0.000 2.418 97 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.217 97 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.217 97 G C 1.656 176.572 174.900 0.026 0.000 1.158 97 G CA 0.946 46.063 45.100 0.029 0.000 0.771 97 G HN 0.533 nan 8.290 nan 0.000 0.545 98 Q N 0.596 120.404 119.800 0.013 0.000 2.119 98 Q HA -0.006 4.334 4.340 -0.000 0.000 0.201 98 Q C 2.361 178.348 176.000 -0.022 0.000 0.972 98 Q CA 1.761 57.563 55.803 -0.002 0.000 0.847 98 Q CB -0.323 28.409 28.738 -0.010 0.000 0.903 98 Q HN 0.541 nan 8.270 nan 0.000 0.433 99 K N -0.838 119.548 120.400 -0.022 0.000 2.063 99 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 99 K C 1.840 178.434 176.600 -0.010 0.000 1.048 99 K CA 1.261 57.507 56.287 -0.068 0.000 0.928 99 K CB -0.282 32.210 32.500 -0.013 0.000 0.713 99 K HN 0.257 nan 8.250 nan 0.000 0.442 100 A N 1.220 124.092 122.820 0.088 0.000 1.877 100 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 100 A C 2.108 179.764 177.584 0.119 0.000 1.186 100 A CA 1.280 53.412 52.037 0.158 0.000 0.620 100 A CB -0.625 18.439 19.000 0.107 0.000 0.822 100 A HN 0.319 nan 8.150 nan 0.000 0.443 101 L N -0.371 120.887 121.223 0.058 0.000 2.083 101 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 101 L C 2.067 178.953 176.870 0.027 0.000 1.083 101 L CA 1.447 56.313 54.840 0.043 0.000 0.752 101 L CB -0.641 41.433 42.059 0.025 0.000 0.899 101 L HN 0.343 nan 8.230 nan 0.000 0.433 102 D N -0.849 119.532 120.400 -0.031 0.000 2.117 102 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 102 D C 2.080 178.349 176.300 -0.051 0.000 0.987 102 D CA 1.420 55.368 54.000 -0.086 0.000 0.829 102 D CB -0.216 40.464 40.800 -0.199 0.000 0.961 102 D HN 0.274 nan 8.370 nan 0.000 0.460 103 Y N 1.020 121.332 120.300 0.021 0.000 2.200 103 Y HA -0.036 4.514 4.550 -0.000 0.000 0.290 103 Y C 2.464 178.381 175.900 0.027 0.000 1.137 103 Y CA 0.260 58.373 58.100 0.021 0.000 1.163 103 Y CB -0.547 37.923 38.460 0.016 0.000 0.988 103 Y HN -0.031 nan 8.280 nan 0.000 0.518 104 I N -0.667 120.017 120.570 0.190 0.000 2.286 104 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 104 I C 2.517 178.693 176.117 0.099 0.000 1.115 104 I CA 1.162 62.535 61.300 0.122 0.000 1.392 104 I CB -0.583 37.471 38.000 0.091 0.000 1.065 104 I HN 0.170 nan 8.210 nan 0.000 0.418 105 A N 0.137 123.008 122.820 0.085 0.000 1.933 105 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 105 A C 2.261 179.897 177.584 0.088 0.000 1.175 105 A CA 1.510 53.593 52.037 0.076 0.000 0.628 105 A CB -0.533 18.495 19.000 0.048 0.000 0.814 105 A HN 0.460 nan 8.150 nan 0.000 0.444 106 Q N -0.701 119.154 119.800 0.092 0.000 2.119 106 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 106 Q C 1.992 178.036 176.000 0.073 0.000 0.972 106 Q CA 1.395 57.249 55.803 0.086 0.000 0.847 106 Q CB -0.251 28.555 28.738 0.114 0.000 0.903 106 Q HN 0.756 nan 8.270 nan 0.000 0.433 107 I N 0.489 121.116 120.570 0.095 0.000 2.315 107 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 107 I C 1.936 178.135 176.117 0.138 0.000 1.117 107 I CA 1.157 62.516 61.300 0.100 0.000 1.404 107 I CB -0.186 37.892 38.000 0.129 0.000 1.071 107 I HN 0.202 nan 8.210 nan 0.000 0.419 108 D N 1.180 121.655 120.400 0.125 0.000 2.104 108 D HA -0.265 4.375 4.640 -0.000 0.000 0.194 108 D C 2.213 178.680 176.300 0.279 0.000 0.994 108 D CA 1.492 55.596 54.000 0.173 0.000 0.830 108 D CB 0.027 40.936 40.800 0.181 0.000 0.959 108 D HN 0.105 nan 8.370 nan 0.000 0.452 109 K N 0.036 120.554 120.400 0.197 0.000 2.009 109 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 109 K C 2.236 178.899 176.600 0.105 0.000 1.049 109 K CA 1.418 57.810 56.287 0.176 0.000 0.929 109 K CB -0.234 32.327 32.500 0.102 0.000 0.714 109 K HN 0.243 nan 8.250 nan 0.000 0.440 110 I N 0.549 121.103 120.570 -0.027 0.000 2.286 110 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 110 I C 2.270 178.333 176.117 -0.089 0.000 1.115 110 I CA 0.998 62.132 61.300 -0.277 0.000 1.392 110 I CB -0.343 37.330 38.000 -0.545 0.000 1.065 110 I HN 0.202 nan 8.210 nan 0.000 0.418 111 F N 1.081 120.990 119.950 -0.069 0.000 2.069 111 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 111 F C 2.099 177.672 175.800 -0.379 0.000 1.113 111 F CA 1.710 59.563 58.000 -0.244 0.000 1.214 111 F CB -0.607 38.075 39.000 -0.529 0.000 0.978 111 F HN -0.012 nan 8.300 nan 0.000 0.474 112 W N 0.962 122.224 121.300 -0.064 0.000 2.402 112 W HA -0.083 4.577 4.660 -0.000 0.000 0.286 112 W C 2.375 178.805 176.519 -0.147 0.000 1.221 112 W CA 1.189 58.442 57.345 -0.154 0.000 1.257 112 W CB -0.403 29.072 29.460 0.024 0.000 1.120 112 W HN 0.083 nan 8.180 nan 0.000 0.551 113 E N -0.565 119.691 120.200 0.094 0.000 2.150 113 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 113 E C 2.140 178.759 176.600 0.032 0.000 0.985 113 E CA 1.813 58.268 56.400 0.092 0.000 0.814 113 E CB -0.448 29.335 29.700 0.139 0.000 0.752 113 E HN 0.293 nan 8.360 nan 0.000 0.466 114 T N -0.805 113.689 114.554 -0.099 0.000 3.055 114 T HA 0.028 4.378 4.350 -0.000 0.000 0.265 114 T C 1.620 176.216 174.700 -0.173 0.000 1.111 114 T CA 0.339 62.338 62.100 -0.168 0.000 1.118 114 T CB 0.129 68.710 68.868 -0.478 0.000 0.909 114 T HN -0.111 nan 8.240 nan 0.000 0.501 115 K N 1.180 121.437 120.400 -0.239 0.000 2.365 115 K HA 0.174 4.494 4.320 -0.000 0.000 0.197 115 K C 0.648 177.240 176.600 -0.013 0.000 1.042 115 K CA 0.357 56.540 56.287 -0.173 0.000 0.987 115 K CB 0.101 32.445 32.500 -0.261 0.000 0.779 115 K HN 0.497 nan 8.250 nan 0.000 0.484 116 K N 1.260 121.671 120.400 0.019 0.000 2.298 116 K HA 0.280 4.600 4.320 -0.000 0.000 0.280 116 K C 0.317 176.940 176.600 0.039 0.000 1.032 116 K CA -0.015 56.300 56.287 0.046 0.000 0.958 116 K CB 0.858 33.394 32.500 0.060 0.000 0.978 116 K HN 0.084 nan 8.250 nan 0.000 0.472 117 A N 0.000 122.842 122.820 0.036 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.055 52.037 0.029 0.000 0.836 117 A CB 0.000 19.016 19.000 0.026 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486