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_F 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 0.000 175.276 175.328 -0.087 0.000 0.993 1 H CA 0.000 55.812 56.048 -0.393 0.000 1.023 1 H CB 0.000 29.619 29.762 -0.238 0.000 1.292 2 C N -0.370 118.696 119.300 -0.390 0.000 2.906 2 C HA 0.329 4.786 4.460 -0.005 0.000 0.274 2 C C 0.934 175.884 174.990 -0.067 0.000 1.257 2 C CA 0.454 59.351 59.018 -0.202 0.000 1.695 2 C CB -0.093 27.469 27.740 -0.296 0.000 1.958 2 C HN 0.546 nan 8.230 nan 0.000 0.619 3 D N -0.690 119.688 120.400 -0.036 0.000 3.090 3 D HA -0.168 4.469 4.640 -0.005 0.000 0.215 3 D C 0.647 176.947 176.300 0.000 0.000 1.140 3 D CA 0.938 54.952 54.000 0.024 0.000 0.937 3 D CB -1.346 39.485 40.800 0.052 0.000 1.108 3 D HN 0.514 nan 8.370 nan 0.000 0.420 4 L N 0.682 121.882 121.223 -0.038 0.000 2.017 4 L HA 0.138 4.475 4.340 -0.005 0.000 0.208 4 L C -1.057 175.808 176.870 -0.008 0.000 1.073 4 L CA 1.588 56.411 54.840 -0.030 0.000 0.745 4 L CB -1.219 40.808 42.059 -0.053 0.000 0.894 4 L HN 0.167 nan 8.230 nan 0.000 0.432 5 P HA 0.155 nan 4.420 nan 0.000 0.284 5 P C 0.390 177.662 177.300 -0.047 0.000 1.258 5 P CA -0.109 62.986 63.100 -0.009 0.000 0.824 5 P CB 1.377 33.115 31.700 0.063 0.000 1.038 6 C N -1.885 117.341 119.300 -0.123 0.000 2.735 6 C HA 0.511 4.969 4.460 -0.005 0.000 0.271 6 C C 1.585 176.527 174.990 -0.080 0.000 1.281 6 C CA 0.398 59.340 59.018 -0.127 0.000 1.719 6 C CB -1.189 26.420 27.740 -0.218 0.000 2.024 6 C HN 0.808 nan 8.230 nan 0.000 0.566 7 G N 0.681 109.446 108.800 -0.059 0.000 2.143 7 G HA2 -0.174 3.784 3.960 -0.005 0.000 0.249 7 G HA3 -0.174 3.784 3.960 -0.005 0.000 0.249 7 G C -0.162 174.773 174.900 0.058 0.000 0.981 7 G CA 0.329 45.474 45.100 0.074 0.000 0.665 7 G HN 0.926 nan 8.290 nan 0.000 0.528 8 V N 0.602 120.427 119.914 -0.149 0.000 2.378 8 V HA 0.756 4.873 4.120 -0.005 0.000 0.288 8 V C -0.427 175.561 176.094 -0.176 0.000 1.016 8 V CA -0.780 61.489 62.300 -0.052 0.000 0.840 8 V CB 1.024 32.852 31.823 0.010 0.000 0.994 8 V HN 0.287 nan 8.190 nan 0.000 0.431 9 Y N 2.045 122.380 120.300 0.059 0.000 2.562 9 Y HA 0.729 5.276 4.550 -0.005 0.000 0.345 9 Y C -0.426 175.236 175.900 -0.396 0.000 1.045 9 Y CA -1.007 57.001 58.100 -0.153 0.000 1.028 9 Y CB 2.416 40.726 38.460 -0.250 0.000 1.297 9 Y HN 0.536 nan 8.280 nan 0.000 0.463 10 D N 1.606 121.721 120.400 -0.474 0.000 2.548 10 D HA 0.244 4.882 4.640 -0.005 0.000 0.214 10 D C -2.569 173.361 176.300 -0.616 0.000 1.345 10 D CA -1.704 51.936 54.000 -0.600 0.000 0.945 10 D CB 2.503 43.181 40.800 -0.203 0.000 1.499 10 D HN 0.119 nan 8.370 nan 0.000 0.579 11 P HA -0.031 nan 4.420 nan 0.000 0.226 11 P C 1.056 178.207 177.300 -0.248 0.000 1.146 11 P CA 0.862 63.678 63.100 -0.473 0.000 0.773 11 P CB 0.306 31.743 31.700 -0.438 0.000 0.772 12 A N -0.341 122.362 122.820 -0.195 0.000 2.019 12 A HA -0.262 4.055 4.320 -0.005 0.000 0.219 12 A C 2.183 179.659 177.584 -0.179 0.000 1.164 12 A CA 1.403 53.371 52.037 -0.116 0.000 0.644 12 A CB -0.940 18.024 19.000 -0.059 0.000 0.805 12 A HN 0.238 nan 8.150 nan 0.000 0.449 13 Q N -0.687 118.922 119.800 -0.319 0.000 2.050 13 Q HA -0.126 4.211 4.340 -0.005 0.000 0.202 13 Q C 2.486 178.265 176.000 -0.368 0.000 0.980 13 Q CA 1.457 56.954 55.803 -0.510 0.000 0.840 13 Q CB -0.369 27.774 28.738 -0.991 0.000 0.898 13 Q HN 0.694 nan 8.270 nan 0.000 0.424 14 A N 1.330 124.015 122.820 -0.225 0.000 1.898 14 A HA -0.202 4.115 4.320 -0.005 0.000 0.216 14 A C 2.055 179.648 177.584 0.015 0.000 1.181 14 A CA 1.448 53.496 52.037 0.018 0.000 0.620 14 A CB -0.521 18.500 19.000 0.036 0.000 0.819 14 A HN 0.243 nan 8.150 nan 0.000 0.442 15 R N -0.088 120.395 120.500 -0.029 0.000 2.083 15 R HA -0.110 4.227 4.340 -0.005 0.000 0.237 15 R C 1.913 178.213 176.300 0.000 0.000 1.137 15 R CA 1.911 58.008 56.100 -0.005 0.000 0.951 15 R CB -0.448 29.846 30.300 -0.011 0.000 0.851 15 R HN 0.542 nan 8.270 nan 0.000 0.434 16 I N 1.001 121.561 120.570 -0.018 0.000 2.226 16 I HA -0.245 3.923 4.170 -0.005 0.000 0.245 16 I C 2.141 178.271 176.117 0.020 0.000 1.100 16 I CA 1.164 62.461 61.300 -0.005 0.000 1.374 16 I CB -0.316 37.671 38.000 -0.022 0.000 1.057 16 I HN 0.233 nan 8.210 nan 0.000 0.413 17 E N 1.007 121.234 120.200 0.044 0.000 2.106 17 E HA -0.138 4.209 4.350 -0.005 0.000 0.192 17 E C 2.355 178.985 176.600 0.050 0.000 0.984 17 E CA 1.351 57.791 56.400 0.067 0.000 0.806 17 E CB -0.265 29.510 29.700 0.125 0.000 0.750 17 E HN 0.491 nan 8.360 nan 0.000 0.458 18 A N 1.652 124.501 122.820 0.048 0.000 1.969 18 A HA -0.164 4.153 4.320 -0.005 0.000 0.218 18 A C 2.004 179.604 177.584 0.028 0.000 1.169 18 A CA 1.116 53.176 52.037 0.040 0.000 0.635 18 A CB -0.212 18.813 19.000 0.042 0.000 0.810 18 A HN 0.054 nan 8.150 nan 0.000 0.445 19 E N 0.195 120.409 120.200 0.023 0.000 2.106 19 E HA -0.100 4.247 4.350 -0.005 0.000 0.192 19 E C 2.284 178.896 176.600 0.021 0.000 0.984 19 E CA 1.281 57.692 56.400 0.018 0.000 0.806 19 E CB -0.385 29.324 29.700 0.014 0.000 0.750 19 E HN 0.554 nan 8.360 nan 0.000 0.458 20 S N 0.545 116.259 115.700 0.023 0.000 2.368 20 S HA -0.101 4.367 4.470 -0.005 0.000 0.224 20 S C 2.263 176.875 174.600 0.021 0.000 1.029 20 S CA 0.832 59.047 58.200 0.024 0.000 0.988 20 S CB -0.152 63.064 63.200 0.025 0.000 0.838 20 S HN 0.045 nan 8.310 nan 0.000 0.462 21 V N 2.139 122.065 119.914 0.021 0.000 2.255 21 V HA -0.242 3.875 4.120 -0.005 0.000 0.247 21 V C 2.442 178.545 176.094 0.015 0.000 1.051 21 V CA 2.010 64.320 62.300 0.015 0.000 1.018 21 V CB -0.541 31.293 31.823 0.019 0.000 0.641 21 V HN 0.458 nan 8.190 nan 0.000 0.445 22 K N 0.082 120.492 120.400 0.017 0.000 2.057 22 K HA -0.169 4.149 4.320 -0.005 0.000 0.207 22 K C 2.196 178.810 176.600 0.022 0.000 1.049 22 K CA 1.542 57.839 56.287 0.016 0.000 0.931 22 K CB -0.339 32.169 32.500 0.013 0.000 0.714 22 K HN 0.419 nan 8.250 nan 0.000 0.440 23 A N 1.357 124.192 122.820 0.025 0.000 1.940 23 A HA -0.140 4.177 4.320 -0.005 0.000 0.219 23 A C 2.064 179.677 177.584 0.049 0.000 1.176 23 A CA 1.458 53.516 52.037 0.034 0.000 0.631 23 A CB -0.529 18.491 19.000 0.033 0.000 0.814 23 A HN 0.361 nan 8.150 nan 0.000 0.446 24 I N -0.698 119.896 120.570 0.040 0.000 2.252 24 I HA -0.295 3.872 4.170 -0.005 0.000 0.245 24 I C 2.749 178.894 176.117 0.046 0.000 1.102 24 I CA 1.405 62.730 61.300 0.042 0.000 1.385 24 I CB -0.428 37.572 38.000 0.000 0.000 1.064 24 I HN 0.435 nan 8.210 nan 0.000 0.414 25 Q N 0.398 120.215 119.800 0.029 0.000 2.124 25 Q HA -0.206 4.132 4.340 -0.005 0.000 0.202 25 Q C 2.118 178.147 176.000 0.049 0.000 0.977 25 Q CA 1.193 57.014 55.803 0.029 0.000 0.850 25 Q CB -0.074 28.674 28.738 0.018 0.000 0.901 25 Q HN 0.457 nan 8.270 nan 0.000 0.429 26 E N 1.027 121.257 120.200 0.049 0.000 2.077 26 E HA -0.159 4.188 4.350 -0.005 0.000 0.193 26 E C 1.762 178.408 176.600 0.076 0.000 0.989 26 E CA 1.047 57.477 56.400 0.050 0.000 0.800 26 E CB -0.029 29.694 29.700 0.038 0.000 0.746 26 E HN 0.329 nan 8.360 nan 0.000 0.452 27 K N 0.154 120.623 120.400 0.116 0.000 2.148 27 K HA 0.033 4.350 4.320 -0.005 0.000 0.204 27 K C 2.159 178.932 176.600 0.287 0.000 1.050 27 K CA 0.752 57.150 56.287 0.184 0.000 0.942 27 K CB -0.082 32.589 32.500 0.285 0.000 0.724 27 K HN 0.085 nan 8.250 nan 0.000 0.446 28 M N 0.038 119.791 119.600 0.256 0.000 2.460 28 M HA -0.094 4.383 4.480 -0.005 0.000 0.263 28 M C 1.996 178.400 176.300 0.173 0.000 1.071 28 M CA 0.982 56.439 55.300 0.261 0.000 1.096 28 M CB -0.040 32.616 32.600 0.095 0.000 1.408 28 M HN 0.142 nan 8.290 nan 0.000 0.463 29 A N -0.230 122.657 122.820 0.112 0.000 2.123 29 A HA 0.323 4.640 4.320 -0.005 0.000 0.214 29 A C 1.987 179.601 177.584 0.050 0.000 1.152 29 A CA 1.103 53.180 52.037 0.067 0.000 0.728 29 A CB -0.297 18.729 19.000 0.044 0.000 0.814 29 A HN 0.435 nan 8.150 nan 0.000 0.464 30 A N -0.826 122.022 122.820 0.046 0.000 2.430 30 A HA 0.356 4.673 4.320 -0.005 0.000 0.243 30 A C 0.337 177.890 177.584 -0.051 0.000 1.254 30 A CA 0.026 52.059 52.037 -0.006 0.000 0.914 30 A CB -0.046 18.938 19.000 -0.026 0.000 0.998 30 A HN 0.309 nan 8.150 nan 0.000 0.515 31 N N 0.583 119.272 118.700 -0.018 0.000 2.599 31 N HA 0.137 4.875 4.740 -0.005 0.000 0.283 31 N C -1.152 174.421 175.510 0.105 0.000 1.160 31 N CA -0.152 52.858 53.050 -0.068 0.000 0.869 31 N CB 1.338 39.563 38.487 -0.437 0.000 1.448 31 N HN 0.160 nan 8.380 nan 0.000 0.535 32 D N 0.388 120.831 120.400 0.072 0.000 2.328 32 D HA -0.006 4.631 4.640 -0.005 0.000 0.226 32 D C 0.104 176.465 176.300 0.101 0.000 1.066 32 D CA -0.092 53.963 54.000 0.092 0.000 0.861 32 D CB 0.027 40.858 40.800 0.051 0.000 0.912 32 D HN 0.445 nan 8.370 nan 0.000 0.521 33 D N 0.809 121.283 120.400 0.123 0.000 2.493 33 D HA -0.102 4.535 4.640 -0.005 0.000 0.240 33 D C 1.236 177.625 176.300 0.148 0.000 1.142 33 D CA -0.314 53.766 54.000 0.133 0.000 0.872 33 D CB 1.024 41.910 40.800 0.144 0.000 1.173 33 D HN 0.045 nan 8.370 nan 0.000 0.467 34 L N 5.559 126.828 121.223 0.076 0.000 1.990 34 L HA -0.230 4.107 4.340 -0.005 0.000 0.213 34 L C 1.874 178.688 176.870 -0.093 0.000 1.072 34 L CA 2.040 56.856 54.840 -0.041 0.000 0.755 34 L CB -0.884 41.088 42.059 -0.144 0.000 0.889 34 L HN 0.582 nan 8.230 nan 0.000 0.432 35 H N -2.129 116.983 119.070 0.071 0.000 2.423 35 H HA -0.148 4.405 4.556 -0.005 0.000 0.297 35 H C 1.745 177.120 175.328 0.078 0.000 1.075 35 H CA 2.025 58.109 56.048 0.060 0.000 1.342 35 H CB -0.362 29.436 29.762 0.060 0.000 1.395 35 H HN 0.450 nan 8.280 nan 0.000 0.530 36 F N 1.562 121.570 119.950 0.097 0.000 2.146 36 F HA -0.193 4.332 4.527 -0.004 0.000 0.298 36 F C 2.100 177.915 175.800 0.025 0.000 1.096 36 F CA 1.158 59.191 58.000 0.055 0.000 1.275 36 F CB -0.078 38.947 39.000 0.041 0.000 1.008 36 F HN 0.033 nan 8.300 nan 0.000 0.480 37 Q N 0.639 120.405 119.800 -0.057 0.000 2.084 37 Q HA -0.177 4.160 4.340 -0.005 0.000 0.202 37 Q C 2.513 178.401 176.000 -0.187 0.000 0.978 37 Q CA 2.036 57.747 55.803 -0.154 0.000 0.844 37 Q CB -0.595 28.129 28.738 -0.024 0.000 0.898 37 Q HN 0.533 nan 8.270 nan 0.000 0.426 38 I N 0.273 120.764 120.570 -0.132 0.000 2.142 38 I HA -0.289 3.878 4.170 -0.005 0.000 0.240 38 I C 2.536 178.578 176.117 -0.124 0.000 1.078 38 I CA 1.169 62.402 61.300 -0.111 0.000 1.343 38 I CB -0.253 37.693 38.000 -0.090 0.000 1.046 38 I HN 0.148 nan 8.210 nan 0.000 0.405 39 R N 0.759 121.179 120.500 -0.134 0.000 2.081 39 R HA -0.140 4.198 4.340 -0.005 0.000 0.235 39 R C 2.453 178.623 176.300 -0.218 0.000 1.131 39 R CA 1.493 57.513 56.100 -0.133 0.000 0.960 39 R CB -0.534 29.716 30.300 -0.083 0.000 0.856 39 R HN 0.380 nan 8.270 nan 0.000 0.436 40 A N 0.536 123.109 122.820 -0.413 0.000 1.902 40 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 40 A C 2.188 179.645 177.584 -0.212 0.000 1.181 40 A CA 1.973 53.764 52.037 -0.410 0.000 0.623 40 A CB -0.790 17.803 19.000 -0.678 0.000 0.818 40 A HN 0.278 nan 8.150 nan 0.000 0.443 41 T N -0.424 114.023 114.554 -0.179 0.000 2.737 41 T HA -0.102 4.245 4.350 -0.005 0.000 0.265 41 T C 1.892 176.545 174.700 -0.079 0.000 1.038 41 T CA 1.506 63.542 62.100 -0.107 0.000 1.144 41 T CB -0.432 68.382 68.868 -0.089 0.000 0.866 41 T HN 0.148 nan 8.240 nan 0.000 0.434 42 V N 1.429 121.295 119.914 -0.080 0.000 2.295 42 V HA -0.141 3.976 4.120 -0.005 0.000 0.246 42 V C 2.381 178.446 176.094 -0.048 0.000 1.049 42 V CA 1.554 63.821 62.300 -0.055 0.000 1.024 42 V CB -0.562 31.232 31.823 -0.047 0.000 0.648 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 I N -0.241 120.294 120.570 -0.059 0.000 2.353 43 I HA -0.225 3.942 4.170 -0.005 0.000 0.248 43 I C 2.537 178.634 176.117 -0.035 0.000 1.119 43 I CA 1.641 62.915 61.300 -0.043 0.000 1.417 43 I CB -0.403 37.569 38.000 -0.046 0.000 1.078 43 I HN 0.284 nan 8.210 nan 0.000 0.421 44 K N 1.268 121.641 120.400 -0.046 0.000 2.097 44 K HA -0.267 4.050 4.320 -0.005 0.000 0.206 44 K C 2.032 178.620 176.600 -0.020 0.000 1.049 44 K CA 1.725 57.993 56.287 -0.030 0.000 0.933 44 K CB 0.014 32.491 32.500 -0.039 0.000 0.717 44 K HN 0.077 nan 8.250 nan 0.000 0.442 45 E N 0.802 120.986 120.200 -0.026 0.000 2.077 45 E HA -0.205 4.142 4.350 -0.005 0.000 0.193 45 E C 1.981 178.572 176.600 -0.015 0.000 0.989 45 E CA 1.757 58.145 56.400 -0.020 0.000 0.800 45 E CB 0.048 29.733 29.700 -0.024 0.000 0.746 45 E HN 0.412 nan 8.360 nan 0.000 0.452 46 Q N -0.569 119.221 119.800 -0.017 0.000 2.050 46 Q HA -0.117 4.221 4.340 -0.005 0.000 0.202 46 Q C 2.155 178.151 176.000 -0.006 0.000 0.980 46 Q CA 1.195 56.989 55.803 -0.015 0.000 0.840 46 Q CB -0.074 28.655 28.738 -0.015 0.000 0.898 46 Q HN 0.087 nan 8.270 nan 0.000 0.424 47 R N 0.548 121.049 120.500 0.001 0.000 2.092 47 R HA 0.002 4.339 4.340 -0.005 0.000 0.231 47 R C 2.061 178.376 176.300 0.024 0.000 1.119 47 R CA 1.257 57.367 56.100 0.017 0.000 0.970 47 R CB -1.138 29.174 30.300 0.020 0.000 0.864 47 R HN 0.286 nan 8.270 nan 0.000 0.440 48 A N 1.198 124.028 122.820 0.015 0.000 1.930 48 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 48 A C 2.176 179.772 177.584 0.019 0.000 1.175 48 A CA 1.632 53.681 52.037 0.020 0.000 0.627 48 A CB -0.322 18.685 19.000 0.012 0.000 0.815 48 A HN 0.286 nan 8.150 nan 0.000 0.443 49 E N 0.347 120.550 120.200 0.006 0.000 2.077 49 E HA -0.132 4.215 4.350 -0.005 0.000 0.193 49 E C 1.799 178.399 176.600 0.000 0.000 0.989 49 E CA 1.315 57.715 56.400 0.001 0.000 0.800 49 E CB -0.439 29.252 29.700 -0.015 0.000 0.746 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.182 121.032 121.223 -0.014 0.000 2.083 50 L HA -0.124 4.213 4.340 -0.005 0.000 0.209 50 L C 2.510 179.355 176.870 -0.041 0.000 1.083 50 L CA 1.088 55.891 54.840 -0.062 0.000 0.752 50 L CB -0.580 41.463 42.059 -0.027 0.000 0.899 50 L HN 0.226 nan 8.230 nan 0.000 0.433 51 A N 0.147 123.007 122.820 0.067 0.000 1.902 51 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 51 A C 2.324 179.963 177.584 0.092 0.000 1.181 51 A CA 1.626 53.741 52.037 0.129 0.000 0.623 51 A CB -0.319 18.739 19.000 0.097 0.000 0.818 51 A HN 0.311 nan 8.150 nan 0.000 0.443 52 K N -1.414 119.021 120.400 0.058 0.000 2.057 52 K HA -0.200 4.117 4.320 -0.005 0.000 0.207 52 K C 2.092 178.729 176.600 0.062 0.000 1.049 52 K CA 1.652 57.969 56.287 0.049 0.000 0.931 52 K CB -0.352 32.168 32.500 0.033 0.000 0.714 52 K HN 0.734 nan 8.250 nan 0.000 0.440 53 H N 0.749 119.786 119.070 -0.055 0.000 2.319 53 H HA -0.136 4.417 4.556 -0.005 0.000 0.299 53 H C 1.983 177.300 175.328 -0.020 0.000 1.092 53 H CA 1.859 57.864 56.048 -0.072 0.000 1.302 53 H CB -0.052 29.602 29.762 -0.181 0.000 1.373 53 H HN 0.256 nan 8.280 nan 0.000 0.497 54 H N 0.000 119.040 119.070 -0.051 0.000 2.352 54 H HA -0.105 4.448 4.556 -0.005 0.000 0.299 54 H C 2.605 177.892 175.328 -0.068 0.000 1.097 54 H CA 1.555 57.538 56.048 -0.109 0.000 1.311 54 H CB -0.338 29.398 29.762 -0.043 0.000 1.377 54 H HN 0.374 nan 8.280 nan 0.000 0.504 55 L N 0.344 121.632 121.223 0.109 0.000 2.056 55 L HA -0.149 4.188 4.340 -0.005 0.000 0.207 55 L C 2.160 179.128 176.870 0.163 0.000 1.078 55 L CA 0.977 55.886 54.840 0.115 0.000 0.749 55 L CB -0.266 41.846 42.059 0.089 0.000 0.901 55 L HN 0.100 nan 8.230 nan 0.000 0.433 56 D N -0.179 120.287 120.400 0.109 0.000 2.149 56 D HA -0.158 4.479 4.640 -0.005 0.000 0.198 56 D C 2.313 178.767 176.300 0.257 0.000 0.990 56 D CA 1.082 55.199 54.000 0.195 0.000 0.839 56 D CB -0.162 40.712 40.800 0.123 0.000 0.948 56 D HN 0.092 nan 8.370 nan 0.000 0.460 57 V N 0.908 120.870 119.914 0.080 0.000 2.358 57 V HA -0.195 3.922 4.120 -0.005 0.000 0.246 57 V C 2.625 178.843 176.094 0.205 0.000 1.047 57 V CA 1.024 63.394 62.300 0.116 0.000 1.035 57 V CB -0.386 31.454 31.823 0.028 0.000 0.658 57 V HN 0.203 nan 8.190 nan 0.000 0.452 58 L N -1.556 119.772 121.223 0.175 0.000 2.046 58 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 58 L C 2.320 179.372 176.870 0.303 0.000 1.077 58 L CA 2.259 57.153 54.840 0.089 0.000 0.747 58 L CB -0.544 41.537 42.059 0.038 0.000 0.896 58 L HN 0.547 nan 8.230 nan 0.000 0.432 59 W N 0.963 122.445 121.300 0.303 0.000 2.381 59 W HA -0.228 4.427 4.660 -0.008 0.000 0.301 59 W C 2.904 179.655 176.519 0.388 0.000 1.205 59 W CA 1.872 59.486 57.345 0.448 0.000 1.285 59 W CB -0.185 29.468 29.460 0.321 0.000 1.133 59 W HN 0.222 nan 8.180 nan 0.000 0.521 60 S N -1.079 114.765 115.700 0.240 0.000 2.425 60 S HA -0.076 4.391 4.470 -0.005 0.000 0.225 60 S C 1.240 175.844 174.600 0.007 0.000 1.024 60 S CA 1.411 59.594 58.200 -0.029 0.000 0.951 60 S CB -0.334 62.960 63.200 0.157 0.000 0.796 60 S HN 0.183 nan 8.310 nan 0.000 0.498 61 D N -0.358 120.097 120.400 0.091 0.000 2.490 61 D HA 0.178 4.815 4.640 -0.005 0.000 0.244 61 D C 1.553 177.830 176.300 -0.039 0.000 0.979 61 D CA 0.610 54.672 54.000 0.104 0.000 0.924 61 D CB -0.558 40.411 40.800 0.282 0.000 1.075 61 D HN 0.423 nan 8.370 nan 0.000 0.488 62 Y N 0.887 120.943 120.300 -0.406 0.000 2.153 62 Y HA 0.084 4.632 4.550 -0.003 0.000 0.289 62 Y C 0.169 175.782 175.900 -0.478 0.000 1.119 62 Y CA 0.587 58.164 58.100 -0.871 0.000 1.116 62 Y CB -0.289 37.270 38.460 -1.501 0.000 1.004 62 Y HN -0.274 nan 8.280 nan 0.000 0.501 63 F N 2.942 122.667 119.950 -0.375 0.000 2.543 63 F HA 0.236 4.760 4.527 -0.007 0.000 0.375 63 F C 0.326 175.901 175.800 -0.375 0.000 1.075 63 F CA 0.041 57.771 58.000 -0.450 0.000 1.225 63 F CB 0.303 38.963 39.000 -0.567 0.000 1.099 63 F HN -0.049 nan 8.300 nan 0.000 0.561 64 K N 4.625 124.935 120.400 -0.151 0.000 2.258 64 K HA 0.372 4.690 4.320 -0.005 0.000 0.236 64 K C -1.838 174.658 176.600 -0.174 0.000 1.008 64 K CA -1.675 54.484 56.287 -0.214 0.000 0.869 64 K CB 1.115 33.401 32.500 -0.357 0.000 1.171 64 K HN 0.102 nan 8.250 nan 0.000 0.447 65 P HA -0.178 nan 4.420 nan 0.000 0.218 65 P C -1.775 175.525 177.300 -0.001 0.000 1.154 65 P CA 1.720 64.889 63.100 0.115 0.000 0.872 65 P CB -0.577 31.148 31.700 0.042 0.000 0.790 66 P HA -0.169 nan 4.420 nan 0.000 0.216 66 P C 1.169 178.406 177.300 -0.105 0.000 1.150 66 P CA 1.533 64.532 63.100 -0.168 0.000 0.837 66 P CB -0.498 31.039 31.700 -0.271 0.000 0.786 67 H N -2.550 116.447 119.070 -0.122 0.000 2.357 67 H HA -0.054 4.499 4.556 -0.004 0.000 0.301 67 H C 1.553 176.791 175.328 -0.149 0.000 1.082 67 H CA 0.753 56.721 56.048 -0.133 0.000 1.342 67 H CB -0.574 29.022 29.762 -0.278 0.000 1.389 67 H HN 0.085 nan 8.280 nan 0.000 0.511 68 F N 1.202 121.185 119.950 0.055 0.000 2.293 68 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 68 F C 2.160 177.960 175.800 0.000 0.000 1.086 68 F CA 0.940 58.903 58.000 -0.062 0.000 1.375 68 F CB -0.206 38.703 39.000 -0.152 0.000 1.045 68 F HN 0.204 nan 8.300 nan 0.000 0.516 69 E N -0.483 119.809 120.200 0.155 0.000 2.072 69 E HA -0.113 4.234 4.350 -0.005 0.000 0.190 69 E C 2.291 178.895 176.600 0.008 0.000 0.982 69 E CA 1.295 57.741 56.400 0.076 0.000 0.803 69 E CB -0.184 29.539 29.700 0.038 0.000 0.755 69 E HN 0.198 nan 8.360 nan 0.000 0.453 70 S N -0.083 115.599 115.700 -0.030 0.000 2.406 70 S HA -0.069 4.398 4.470 -0.005 0.000 0.228 70 S C 0.064 174.399 174.600 -0.442 0.000 1.020 70 S CA 0.853 58.912 58.200 -0.235 0.000 0.965 70 S CB 0.014 63.054 63.200 -0.268 0.000 0.798 70 S HN 0.224 nan 8.310 nan 0.000 0.488 71 Y N 1.132 121.423 120.300 -0.015 0.000 2.863 71 Y HA 0.324 4.870 4.550 -0.006 0.000 0.348 71 Y C -1.937 173.967 175.900 0.007 0.000 1.028 71 Y CA -2.440 55.643 58.100 -0.028 0.000 1.213 71 Y CB 0.820 39.221 38.460 -0.099 0.000 1.120 71 Y HN 0.086 nan 8.280 nan 0.000 0.598 72 P HA -0.175 nan 4.420 nan 0.000 0.223 72 P C 0.490 177.867 177.300 0.128 0.000 1.144 72 P CA 1.468 64.639 63.100 0.119 0.000 0.783 72 P CB 0.627 32.370 31.700 0.072 0.000 0.771 73 E N -0.975 119.297 120.200 0.120 0.000 2.474 73 E HA 0.050 4.398 4.350 -0.005 0.000 0.195 73 E C 1.760 178.411 176.600 0.085 0.000 1.039 73 E CA -0.230 56.228 56.400 0.097 0.000 0.881 73 E CB -0.517 29.232 29.700 0.082 0.000 0.970 73 E HN 0.190 nan 8.360 nan 0.000 0.486 74 L N 1.311 122.585 121.223 0.085 0.000 2.042 74 L HA -0.181 4.156 4.340 -0.005 0.000 0.210 74 L C 2.090 179.020 176.870 0.100 0.000 1.076 74 L CA 1.870 56.712 54.840 0.005 0.000 0.749 74 L CB -0.540 41.435 42.059 -0.141 0.000 0.893 74 L HN 0.159 nan 8.230 nan 0.000 0.432 75 H N -0.971 118.233 119.070 0.224 0.000 2.319 75 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 75 H C 2.101 177.425 175.328 -0.006 0.000 1.092 75 H CA 2.083 58.231 56.048 0.166 0.000 1.302 75 H CB -0.695 29.113 29.762 0.077 0.000 1.373 75 H HN 0.360 nan 8.280 nan 0.000 0.497 76 T N 1.842 116.465 114.554 0.115 0.000 2.746 76 T HA -0.124 4.223 4.350 -0.005 0.000 0.267 76 T C 2.232 176.872 174.700 -0.100 0.000 1.039 76 T CA 1.050 63.143 62.100 -0.012 0.000 1.142 76 T CB -0.467 68.400 68.868 -0.002 0.000 0.866 76 T HN 0.082 nan 8.240 nan 0.000 0.444 77 L N 1.475 122.654 121.223 -0.074 0.000 2.012 77 L HA -0.056 4.282 4.340 -0.005 0.000 0.210 77 L C 2.410 179.169 176.870 -0.184 0.000 1.073 77 L CA 1.666 56.418 54.840 -0.147 0.000 0.748 77 L CB -0.806 41.222 42.059 -0.053 0.000 0.891 77 L HN 0.093 nan 8.230 nan 0.000 0.431 78 V N 0.192 120.054 119.914 -0.087 0.000 2.427 78 V HA -0.261 3.856 4.120 -0.005 0.000 0.248 78 V C 2.512 178.488 176.094 -0.196 0.000 1.051 78 V CA 1.925 64.175 62.300 -0.083 0.000 1.048 78 V CB -1.066 30.768 31.823 0.019 0.000 0.666 78 V HN 0.619 nan 8.190 nan 0.000 0.456 79 N N 0.298 118.853 118.700 -0.243 0.000 2.166 79 N HA -0.201 4.537 4.740 -0.005 0.000 0.186 79 N C 1.864 177.235 175.510 -0.232 0.000 1.019 79 N CA 1.631 54.522 53.050 -0.265 0.000 0.856 79 N CB 0.071 38.414 38.487 -0.240 0.000 0.993 79 N HN 0.618 nan 8.380 nan 0.000 0.426 80 E N 0.233 120.253 120.200 -0.300 0.000 2.150 80 E HA -0.082 4.265 4.350 -0.005 0.000 0.193 80 E C 1.979 178.343 176.600 -0.394 0.000 0.985 80 E CA 0.781 56.938 56.400 -0.404 0.000 0.814 80 E CB -0.048 29.240 29.700 -0.687 0.000 0.752 80 E HN 0.399 nan 8.360 nan 0.000 0.466 81 A N 1.291 123.898 122.820 -0.355 0.000 1.877 81 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 81 A C 2.564 180.147 177.584 -0.002 0.000 1.186 81 A CA 1.722 53.721 52.037 -0.064 0.000 0.620 81 A CB -0.891 18.110 19.000 0.002 0.000 0.822 81 A HN 0.230 nan 8.150 nan 0.000 0.443 82 V N -2.111 117.767 119.914 -0.059 0.000 2.515 82 V HA -0.174 3.943 4.120 -0.005 0.000 0.250 82 V C 1.997 178.072 176.094 -0.031 0.000 1.058 82 V CA 2.248 64.525 62.300 -0.039 0.000 1.064 82 V CB -0.895 30.881 31.823 -0.077 0.000 0.675 82 V HN 0.474 nan 8.190 nan 0.000 0.461 83 K N 1.025 121.392 120.400 -0.054 0.000 2.148 83 K HA 0.085 4.402 4.320 -0.005 0.000 0.204 83 K C 2.402 179.011 176.600 0.014 0.000 1.050 83 K CA 1.362 57.630 56.287 -0.032 0.000 0.942 83 K CB -0.445 32.023 32.500 -0.053 0.000 0.724 83 K HN 0.589 nan 8.250 nan 0.000 0.446 84 A N 1.198 124.052 122.820 0.056 0.000 1.930 84 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 84 A C 2.042 179.668 177.584 0.070 0.000 1.175 84 A CA 1.138 53.242 52.037 0.112 0.000 0.627 84 A CB -0.486 18.663 19.000 0.250 0.000 0.815 84 A HN 0.152 nan 8.150 nan 0.000 0.443 85 L N -0.622 120.634 121.223 0.056 0.000 2.093 85 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 85 L C 2.801 179.685 176.870 0.022 0.000 1.085 85 L CA 1.322 56.186 54.840 0.039 0.000 0.755 85 L CB -0.343 41.739 42.059 0.037 0.000 0.904 85 L HN 0.303 nan 8.230 nan 0.000 0.435 86 S N -0.144 115.564 115.700 0.013 0.000 2.382 86 S HA -0.150 4.317 4.470 -0.005 0.000 0.228 86 S C 2.168 176.773 174.600 0.007 0.000 1.027 86 S CA 1.171 59.373 58.200 0.004 0.000 0.991 86 S CB -0.222 62.974 63.200 -0.005 0.000 0.823 86 S HN 0.500 nan 8.310 nan 0.000 0.469 87 A N 1.306 124.135 122.820 0.015 0.000 1.969 87 A HA 0.189 4.506 4.320 -0.005 0.000 0.218 87 A C 2.290 179.882 177.584 0.013 0.000 1.169 87 A CA 1.516 53.562 52.037 0.015 0.000 0.635 87 A CB -0.846 18.169 19.000 0.026 0.000 0.810 87 A HN 0.502 nan 8.150 nan 0.000 0.445 88 A N -0.154 122.677 122.820 0.017 0.000 1.969 88 A HA -0.096 4.221 4.320 -0.005 0.000 0.218 88 A C 2.063 179.649 177.584 0.004 0.000 1.169 88 A CA 1.611 53.656 52.037 0.013 0.000 0.635 88 A CB -0.352 18.659 19.000 0.019 0.000 0.810 88 A HN 0.527 nan 8.150 nan 0.000 0.445 89 K N -0.278 120.124 120.400 0.003 0.000 2.057 89 K HA -0.062 4.255 4.320 -0.005 0.000 0.207 89 K C 1.741 178.335 176.600 -0.009 0.000 1.049 89 K CA 1.218 57.502 56.287 -0.005 0.000 0.931 89 K CB -0.240 32.257 32.500 -0.005 0.000 0.714 89 K HN 0.414 nan 8.250 nan 0.000 0.440 90 A N 0.630 123.447 122.820 -0.005 0.000 2.302 90 A HA 0.083 4.400 4.320 -0.005 0.000 0.219 90 A C 0.422 178.002 177.584 -0.006 0.000 1.243 90 A CA 0.027 52.060 52.037 -0.007 0.000 0.856 90 A CB 0.143 19.140 19.000 -0.005 0.000 0.893 90 A HN 0.118 nan 8.150 nan 0.000 0.491 91 S N -1.702 113.995 115.700 -0.004 0.000 2.569 91 S HA 0.470 4.937 4.470 -0.005 0.000 0.280 91 S C 0.750 175.348 174.600 -0.004 0.000 1.111 91 S CA 0.321 58.520 58.200 -0.002 0.000 0.887 91 S CB 1.470 64.672 63.200 0.002 0.000 1.095 91 S HN 0.520 nan 8.310 nan 0.000 0.476 92 T N -0.778 113.775 114.554 -0.001 0.000 3.054 92 T HA 0.245 4.592 4.350 -0.005 0.000 0.255 92 T C 0.061 174.767 174.700 0.009 0.000 1.035 92 T CA -0.154 61.947 62.100 0.002 0.000 0.941 92 T CB -0.151 68.720 68.868 0.005 0.000 1.026 92 T HN 0.468 nan 8.240 nan 0.000 0.533 93 D N 2.896 123.300 120.400 0.007 0.000 2.339 93 D HA 0.236 4.873 4.640 -0.005 0.000 0.256 93 D C -1.711 174.593 176.300 0.007 0.000 1.214 93 D CA -2.422 51.583 54.000 0.008 0.000 0.877 93 D CB 1.856 42.659 40.800 0.005 0.000 1.111 93 D HN 0.004 nan 8.370 nan 0.000 0.478 94 P HA -0.123 nan 4.420 nan 0.000 0.220 94 P C 0.891 178.192 177.300 0.001 0.000 1.144 94 P CA 1.114 64.219 63.100 0.008 0.000 0.800 94 P CB 0.217 31.923 31.700 0.010 0.000 0.772 95 A N -0.337 122.482 122.820 -0.002 0.000 1.972 95 A HA -0.199 4.118 4.320 -0.005 0.000 0.219 95 A C 2.234 179.812 177.584 -0.011 0.000 1.169 95 A CA 2.393 54.424 52.037 -0.009 0.000 0.635 95 A CB -1.873 17.122 19.000 -0.008 0.000 0.810 95 A HN 0.351 nan 8.150 nan 0.000 0.446 96 T N -2.942 111.611 114.554 -0.002 0.000 2.857 96 T HA 0.052 4.400 4.350 -0.005 0.000 0.266 96 T C 1.921 176.625 174.700 0.006 0.000 1.048 96 T CA 1.473 63.575 62.100 0.004 0.000 1.139 96 T CB -0.862 68.012 68.868 0.010 0.000 0.874 96 T HN 0.376 nan 8.240 nan 0.000 0.455 97 G N 0.906 109.710 108.800 0.005 0.000 2.422 97 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.218 97 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.218 97 G C 1.636 176.536 174.900 -0.001 0.000 1.146 97 G CA 0.945 46.051 45.100 0.009 0.000 0.769 97 G HN 0.545 nan 8.290 nan 0.000 0.547 98 Q N 0.587 120.380 119.800 -0.013 0.000 2.084 98 Q HA -0.028 4.309 4.340 -0.005 0.000 0.202 98 Q C 2.380 178.342 176.000 -0.065 0.000 0.978 98 Q CA 1.883 57.668 55.803 -0.031 0.000 0.844 98 Q CB -0.318 28.400 28.738 -0.033 0.000 0.898 98 Q HN 0.517 nan 8.270 nan 0.000 0.426 99 K N -0.866 119.488 120.400 -0.077 0.000 2.063 99 K HA -0.144 4.173 4.320 -0.005 0.000 0.208 99 K C 1.866 178.377 176.600 -0.147 0.000 1.048 99 K CA 1.239 57.428 56.287 -0.164 0.000 0.928 99 K CB -0.298 32.138 32.500 -0.107 0.000 0.713 99 K HN 0.279 nan 8.250 nan 0.000 0.442 100 A N 1.137 123.959 122.820 0.002 0.000 1.902 100 A HA -0.129 4.188 4.320 -0.005 0.000 0.217 100 A C 2.092 179.715 177.584 0.065 0.000 1.181 100 A CA 1.253 53.346 52.037 0.094 0.000 0.623 100 A CB -0.601 18.447 19.000 0.079 0.000 0.818 100 A HN 0.312 nan 8.150 nan 0.000 0.443 101 L N -0.382 120.851 121.223 0.015 0.000 2.083 101 L HA -0.207 4.131 4.340 -0.005 0.000 0.209 101 L C 2.024 178.894 176.870 -0.001 0.000 1.083 101 L CA 1.433 56.281 54.840 0.013 0.000 0.752 101 L CB -0.576 41.483 42.059 0.000 0.000 0.899 101 L HN 0.338 nan 8.230 nan 0.000 0.433 102 D N -0.964 119.394 120.400 -0.070 0.000 2.144 102 D HA -0.193 4.444 4.640 -0.005 0.000 0.200 102 D C 2.080 178.352 176.300 -0.047 0.000 0.978 102 D CA 1.355 55.292 54.000 -0.105 0.000 0.833 102 D CB -0.176 40.496 40.800 -0.214 0.000 0.961 102 D HN 0.275 nan 8.370 nan 0.000 0.470 103 Y N 0.998 121.309 120.300 0.019 0.000 2.242 103 Y HA -0.013 4.536 4.550 -0.003 0.000 0.291 103 Y C 2.444 178.359 175.900 0.024 0.000 1.137 103 Y CA 0.065 58.177 58.100 0.020 0.000 1.181 103 Y CB -0.610 37.858 38.460 0.015 0.000 0.989 103 Y HN -0.028 nan 8.280 nan 0.000 0.527 104 I N -0.603 120.075 120.570 0.180 0.000 2.286 104 I HA -0.331 3.837 4.170 -0.005 0.000 0.248 104 I C 2.514 178.685 176.117 0.090 0.000 1.115 104 I CA 1.234 62.601 61.300 0.111 0.000 1.392 104 I CB -0.566 37.480 38.000 0.076 0.000 1.065 104 I HN 0.157 nan 8.210 nan 0.000 0.418 105 A N 0.035 122.903 122.820 0.080 0.000 1.933 105 A HA -0.239 4.078 4.320 -0.005 0.000 0.218 105 A C 2.252 179.892 177.584 0.093 0.000 1.175 105 A CA 1.425 53.508 52.037 0.076 0.000 0.628 105 A CB -0.501 18.529 19.000 0.051 0.000 0.814 105 A HN 0.467 nan 8.150 nan 0.000 0.444 106 Q N -0.648 119.214 119.800 0.104 0.000 2.079 106 Q HA -0.075 4.262 4.340 -0.005 0.000 0.200 106 Q C 1.988 178.040 176.000 0.086 0.000 0.974 106 Q CA 1.435 57.300 55.803 0.104 0.000 0.840 106 Q CB -0.266 28.555 28.738 0.138 0.000 0.898 106 Q HN 0.750 nan 8.270 nan 0.000 0.430 107 I N 0.918 121.545 120.570 0.095 0.000 2.315 107 I HA -0.255 3.912 4.170 -0.005 0.000 0.248 107 I C 2.281 178.471 176.117 0.121 0.000 1.117 107 I CA 1.019 62.375 61.300 0.094 0.000 1.404 107 I CB -0.307 37.764 38.000 0.118 0.000 1.071 107 I HN 0.280 nan 8.210 nan 0.000 0.419 108 D N 1.406 121.870 120.400 0.106 0.000 2.117 108 D HA -0.259 4.378 4.640 -0.005 0.000 0.197 108 D C 2.141 178.598 176.300 0.261 0.000 0.987 108 D CA 1.367 55.451 54.000 0.139 0.000 0.829 108 D CB 0.119 41.017 40.800 0.163 0.000 0.961 108 D HN 0.265 nan 8.370 nan 0.000 0.460 109 K N 0.388 120.909 120.400 0.203 0.000 2.026 109 K HA -0.128 4.189 4.320 -0.005 0.000 0.208 109 K C 2.500 179.183 176.600 0.137 0.000 1.048 109 K CA 0.909 57.316 56.287 0.199 0.000 0.929 109 K CB -0.106 32.473 32.500 0.131 0.000 0.713 109 K HN 0.177 nan 8.250 nan 0.000 0.439 110 I N 0.526 121.110 120.570 0.025 0.000 2.226 110 I HA -0.252 3.915 4.170 -0.005 0.000 0.245 110 I C 2.221 178.277 176.117 -0.102 0.000 1.100 110 I CA 0.982 62.163 61.300 -0.198 0.000 1.374 110 I CB -0.316 37.412 38.000 -0.453 0.000 1.057 110 I HN 0.186 nan 8.210 nan 0.000 0.413 111 F N 1.109 120.991 119.950 -0.113 0.000 2.043 111 F HA -0.276 4.247 4.527 -0.006 0.000 0.297 111 F C 2.098 177.667 175.800 -0.385 0.000 1.121 111 F CA 1.782 59.594 58.000 -0.314 0.000 1.199 111 F CB -0.642 37.986 39.000 -0.620 0.000 0.968 111 F HN -0.007 nan 8.300 nan 0.000 0.478 112 W N 0.846 122.140 121.300 -0.010 0.000 2.392 112 W HA -0.083 4.575 4.660 -0.002 0.000 0.279 112 W C 2.394 178.845 176.519 -0.113 0.000 1.225 112 W CA 1.112 58.399 57.345 -0.097 0.000 1.233 112 W CB -0.407 29.089 29.460 0.060 0.000 1.122 112 W HN 0.106 nan 8.180 nan 0.000 0.561 113 E N -0.448 119.820 120.200 0.112 0.000 2.106 113 E HA -0.189 4.158 4.350 -0.005 0.000 0.192 113 E C 2.244 178.877 176.600 0.055 0.000 0.984 113 E CA 1.924 58.390 56.400 0.110 0.000 0.806 113 E CB -0.332 29.462 29.700 0.157 0.000 0.750 113 E HN 0.273 nan 8.360 nan 0.000 0.458 114 T N -0.677 113.836 114.554 -0.067 0.000 2.995 114 T HA -0.010 4.338 4.350 -0.005 0.000 0.269 114 T C 1.676 176.314 174.700 -0.103 0.000 1.091 114 T CA 0.469 62.520 62.100 -0.082 0.000 1.128 114 T CB 0.106 68.774 68.868 -0.333 0.000 0.891 114 T HN -0.113 nan 8.240 nan 0.000 0.492 115 K N 1.518 121.792 120.400 -0.210 0.000 2.167 115 K HA 0.042 4.359 4.320 -0.005 0.000 0.203 115 K C 2.444 179.057 176.600 0.022 0.000 1.052 115 K CA 0.973 57.172 56.287 -0.147 0.000 0.956 115 K CB -0.259 32.095 32.500 -0.244 0.000 0.735 115 K HN 0.570 nan 8.250 nan 0.000 0.451 116 K N 1.336 121.773 120.400 0.062 0.000 2.057 116 K HA 0.003 4.320 4.320 -0.005 0.000 0.206 116 K C 1.062 177.696 176.600 0.057 0.000 1.050 116 K CA 0.726 57.058 56.287 0.076 0.000 0.935 116 K CB -0.202 32.349 32.500 0.085 0.000 0.715 116 K HN -0.057 nan 8.250 nan 0.000 0.439 117 A N 0.000 122.855 122.820 0.058 0.000 2.254 117 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 117 A CA 0.000 52.070 52.037 0.055 0.000 0.836 117 A CB 0.000 19.043 19.000 0.072 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486