REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q0k_1_B 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 0.000 175.321 175.328 -0.011 0.000 0.993 1 H CA 0.000 55.934 56.048 -0.191 0.000 1.023 1 H CB 0.000 29.705 29.762 -0.096 0.000 1.292 2 C N -0.072 118.987 119.300 -0.402 0.000 2.696 2 C HA 0.299 4.758 4.460 -0.001 0.000 0.264 2 C C 1.000 175.956 174.990 -0.058 0.000 1.288 2 C CA 0.534 59.429 59.018 -0.204 0.000 1.717 2 C CB -0.156 27.408 27.740 -0.293 0.000 1.893 2 C HN 0.576 nan 8.230 nan 0.000 0.577 3 D N -0.794 119.592 120.400 -0.023 0.000 3.090 3 D HA -0.166 4.474 4.640 -0.001 0.000 0.215 3 D C 0.579 176.887 176.300 0.012 0.000 1.140 3 D CA 0.919 54.943 54.000 0.039 0.000 0.937 3 D CB -1.456 39.383 40.800 0.065 0.000 1.108 3 D HN 0.524 nan 8.370 nan 0.000 0.420 4 L N 0.607 121.814 121.223 -0.027 0.000 2.056 4 L HA 0.189 4.529 4.340 -0.001 0.000 0.207 4 L C -1.109 175.762 176.870 0.001 0.000 1.078 4 L CA 1.476 56.304 54.840 -0.020 0.000 0.749 4 L CB -1.187 40.846 42.059 -0.044 0.000 0.901 4 L HN 0.168 nan 8.230 nan 0.000 0.433 5 P HA 0.167 nan 4.420 nan 0.000 0.282 5 P C 0.435 177.710 177.300 -0.042 0.000 1.259 5 P CA -0.120 62.982 63.100 0.004 0.000 0.826 5 P CB 1.415 33.168 31.700 0.088 0.000 1.064 6 C N -1.809 117.415 119.300 -0.127 0.000 2.634 6 C HA 0.503 4.962 4.460 -0.001 0.000 0.268 6 C C 1.641 176.568 174.990 -0.105 0.000 1.322 6 C CA 0.491 59.428 59.018 -0.136 0.000 1.737 6 C CB -1.205 26.403 27.740 -0.219 0.000 1.976 6 C HN 0.808 nan 8.230 nan 0.000 0.547 7 G N 0.602 109.335 108.800 -0.111 0.000 2.179 7 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.260 7 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.260 7 G C -0.106 174.767 174.900 -0.045 0.000 0.977 7 G CA 0.293 45.407 45.100 0.022 0.000 0.641 7 G HN 0.879 nan 8.290 nan 0.000 0.533 8 V N 1.009 120.759 119.914 -0.274 0.000 2.350 8 V HA 0.725 4.845 4.120 -0.001 0.000 0.276 8 V C -0.334 175.570 176.094 -0.318 0.000 1.028 8 V CA -0.609 61.599 62.300 -0.154 0.000 0.860 8 V CB 0.732 32.535 31.823 -0.034 0.000 0.990 8 V HN 0.268 nan 8.190 nan 0.000 0.453 9 Y N 2.167 122.494 120.300 0.045 0.000 2.524 9 Y HA 0.716 5.265 4.550 -0.001 0.000 0.347 9 Y C -0.334 175.368 175.900 -0.330 0.000 1.005 9 Y CA -1.125 56.891 58.100 -0.140 0.000 1.025 9 Y CB 2.359 40.670 38.460 -0.249 0.000 1.275 9 Y HN 0.544 nan 8.280 nan 0.000 0.460 10 D N 2.098 122.251 120.400 -0.412 0.000 2.484 10 D HA 0.237 4.877 4.640 -0.001 0.000 0.206 10 D C -2.568 173.380 176.300 -0.588 0.000 1.322 10 D CA -1.631 52.046 54.000 -0.539 0.000 0.913 10 D CB 2.450 43.130 40.800 -0.200 0.000 1.559 10 D HN 0.121 nan 8.370 nan 0.000 0.565 11 P HA -0.047 nan 4.420 nan 0.000 0.226 11 P C 1.067 178.217 177.300 -0.249 0.000 1.146 11 P CA 0.917 63.733 63.100 -0.473 0.000 0.773 11 P CB 0.326 31.758 31.700 -0.448 0.000 0.772 12 A N -0.232 122.468 122.820 -0.200 0.000 1.940 12 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 12 A C 2.209 179.685 177.584 -0.179 0.000 1.176 12 A CA 1.514 53.481 52.037 -0.117 0.000 0.631 12 A CB -1.056 17.909 19.000 -0.059 0.000 0.814 12 A HN 0.222 nan 8.150 nan 0.000 0.446 13 Q N -0.692 118.917 119.800 -0.319 0.000 2.061 13 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 13 Q C 2.474 178.260 176.000 -0.356 0.000 0.984 13 Q CA 1.555 57.058 55.803 -0.500 0.000 0.846 13 Q CB -0.405 27.746 28.738 -0.978 0.000 0.902 13 Q HN 0.700 nan 8.270 nan 0.000 0.421 14 A N 1.239 123.920 122.820 -0.231 0.000 1.898 14 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 14 A C 2.051 179.643 177.584 0.014 0.000 1.181 14 A CA 1.499 53.544 52.037 0.015 0.000 0.620 14 A CB -0.520 18.491 19.000 0.017 0.000 0.819 14 A HN 0.243 nan 8.150 nan 0.000 0.442 15 R N -0.137 120.345 120.500 -0.030 0.000 2.073 15 R HA -0.089 4.251 4.340 -0.001 0.000 0.234 15 R C 1.935 178.237 176.300 0.004 0.000 1.134 15 R CA 1.798 57.895 56.100 -0.004 0.000 0.952 15 R CB -0.430 29.865 30.300 -0.008 0.000 0.850 15 R HN 0.551 nan 8.270 nan 0.000 0.433 16 I N 1.052 121.613 120.570 -0.015 0.000 2.208 16 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 16 I C 2.069 178.199 176.117 0.022 0.000 1.097 16 I CA 1.203 62.501 61.300 -0.003 0.000 1.363 16 I CB -0.337 37.651 38.000 -0.020 0.000 1.051 16 I HN 0.237 nan 8.210 nan 0.000 0.413 17 E N 1.020 121.248 120.200 0.046 0.000 2.107 17 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 17 E C 2.340 178.971 176.600 0.050 0.000 0.982 17 E CA 1.334 57.774 56.400 0.067 0.000 0.809 17 E CB -0.248 29.526 29.700 0.123 0.000 0.756 17 E HN 0.496 nan 8.360 nan 0.000 0.459 18 A N 1.399 124.248 122.820 0.049 0.000 1.969 18 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 18 A C 1.980 179.584 177.584 0.034 0.000 1.169 18 A CA 1.193 53.255 52.037 0.042 0.000 0.635 18 A CB -0.333 18.694 19.000 0.046 0.000 0.810 18 A HN 0.191 nan 8.150 nan 0.000 0.445 19 E N -0.271 119.947 120.200 0.029 0.000 2.106 19 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 19 E C 2.176 178.792 176.600 0.026 0.000 0.984 19 E CA 1.100 57.515 56.400 0.025 0.000 0.806 19 E CB -0.131 29.581 29.700 0.019 0.000 0.750 19 E HN 0.540 nan 8.360 nan 0.000 0.458 20 S N 0.453 116.169 115.700 0.027 0.000 2.368 20 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 20 S C 2.201 176.815 174.600 0.024 0.000 1.030 20 S CA 0.753 58.968 58.200 0.026 0.000 0.999 20 S CB -0.101 63.115 63.200 0.026 0.000 0.844 20 S HN 0.061 nan 8.310 nan 0.000 0.459 21 V N 1.979 121.907 119.914 0.024 0.000 2.255 21 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 21 V C 2.411 178.519 176.094 0.022 0.000 1.051 21 V CA 2.059 64.371 62.300 0.020 0.000 1.018 21 V CB -0.541 31.296 31.823 0.023 0.000 0.641 21 V HN 0.452 nan 8.190 nan 0.000 0.445 22 K N 0.052 120.468 120.400 0.026 0.000 2.057 22 K HA -0.151 4.169 4.320 -0.001 0.000 0.207 22 K C 2.178 178.796 176.600 0.031 0.000 1.049 22 K CA 1.463 57.767 56.287 0.027 0.000 0.931 22 K CB -0.337 32.178 32.500 0.025 0.000 0.714 22 K HN 0.426 nan 8.250 nan 0.000 0.440 23 A N 1.137 123.977 122.820 0.032 0.000 1.972 23 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 23 A C 2.011 179.627 177.584 0.054 0.000 1.169 23 A CA 1.330 53.391 52.037 0.039 0.000 0.635 23 A CB -0.470 18.552 19.000 0.037 0.000 0.810 23 A HN 0.352 nan 8.150 nan 0.000 0.446 24 I N -0.936 119.661 120.570 0.045 0.000 2.406 24 I HA -0.249 3.921 4.170 -0.001 0.000 0.249 24 I C 2.670 178.820 176.117 0.054 0.000 1.122 24 I CA 1.126 62.455 61.300 0.048 0.000 1.431 24 I CB -0.400 37.603 38.000 0.006 0.000 1.087 24 I HN 0.407 nan 8.210 nan 0.000 0.424 25 Q N 0.677 120.500 119.800 0.038 0.000 2.124 25 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 25 Q C 2.003 178.036 176.000 0.056 0.000 0.977 25 Q CA 1.476 57.303 55.803 0.039 0.000 0.850 25 Q CB -0.083 28.671 28.738 0.028 0.000 0.901 25 Q HN 0.560 nan 8.270 nan 0.000 0.429 26 E N 0.832 121.066 120.200 0.056 0.000 2.072 26 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 26 E C 1.870 178.517 176.600 0.079 0.000 0.985 26 E CA 0.811 57.244 56.400 0.055 0.000 0.801 26 E CB 0.005 29.730 29.700 0.043 0.000 0.750 26 E HN 0.254 nan 8.360 nan 0.000 0.452 27 K N 0.427 120.898 120.400 0.117 0.000 2.147 27 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 27 K C 2.173 178.930 176.600 0.262 0.000 1.049 27 K CA 1.119 57.510 56.287 0.173 0.000 0.936 27 K CB -0.089 32.581 32.500 0.284 0.000 0.722 27 K HN 0.125 nan 8.250 nan 0.000 0.446 28 M N 0.394 120.155 119.600 0.268 0.000 2.086 28 M HA -0.172 4.308 4.480 -0.001 0.000 0.261 28 M C 2.455 178.853 176.300 0.164 0.000 1.067 28 M CA 1.671 57.135 55.300 0.274 0.000 1.116 28 M CB -0.440 32.235 32.600 0.125 0.000 1.348 28 M HN 0.204 nan 8.290 nan 0.000 0.407 29 A N 0.276 123.155 122.820 0.099 0.000 1.986 29 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 29 A C 2.288 179.899 177.584 0.044 0.000 1.171 29 A CA 2.087 54.160 52.037 0.059 0.000 0.640 29 A CB -0.811 18.214 19.000 0.041 0.000 0.811 29 A HN 0.549 nan 8.150 nan 0.000 0.451 30 A N -1.261 121.583 122.820 0.040 0.000 1.975 30 A HA 0.081 4.400 4.320 -0.001 0.000 0.215 30 A C 1.117 178.680 177.584 -0.037 0.000 1.170 30 A CA 0.719 52.754 52.037 -0.004 0.000 0.656 30 A CB -0.087 18.900 19.000 -0.022 0.000 0.821 30 A HN 0.429 nan 8.150 nan 0.000 0.449 31 N N 0.811 119.491 118.700 -0.034 0.000 2.479 31 N HA 0.123 4.863 4.740 -0.001 0.000 0.261 31 N C -0.810 174.745 175.510 0.075 0.000 0.979 31 N CA -0.100 52.892 53.050 -0.098 0.000 0.930 31 N CB 1.331 39.511 38.487 -0.512 0.000 1.172 31 N HN 0.362 nan 8.380 nan 0.000 0.499 32 D N 1.640 122.064 120.400 0.041 0.000 2.339 32 D HA -0.059 4.580 4.640 -0.001 0.000 0.217 32 D C -0.054 176.282 176.300 0.061 0.000 1.050 32 D CA -0.271 53.766 54.000 0.062 0.000 0.856 32 D CB -0.107 40.709 40.800 0.026 0.000 0.922 32 D HN 0.523 nan 8.370 nan 0.000 0.518 33 D N 0.169 120.610 120.400 0.068 0.000 2.525 33 D HA -0.106 4.533 4.640 -0.001 0.000 0.235 33 D C 1.419 177.754 176.300 0.058 0.000 1.137 33 D CA -0.332 53.698 54.000 0.049 0.000 0.868 33 D CB 0.724 41.568 40.800 0.073 0.000 1.180 33 D HN -0.044 nan 8.370 nan 0.000 0.465 34 L N 4.298 125.480 121.223 -0.067 0.000 1.989 34 L HA -0.168 4.172 4.340 -0.001 0.000 0.211 34 L C 1.708 178.555 176.870 -0.037 0.000 1.071 34 L CA 1.960 56.735 54.840 -0.108 0.000 0.749 34 L CB -0.867 41.042 42.059 -0.251 0.000 0.890 34 L HN 0.705 nan 8.230 nan 0.000 0.431 35 H N -2.262 116.851 119.070 0.071 0.000 2.387 35 H HA -0.190 4.365 4.556 -0.001 0.000 0.299 35 H C 1.888 177.262 175.328 0.076 0.000 1.090 35 H CA 1.606 57.690 56.048 0.060 0.000 1.332 35 H CB -0.214 29.585 29.762 0.062 0.000 1.386 35 H HN 0.447 nan 8.280 nan 0.000 0.516 36 F N 1.743 121.754 119.950 0.101 0.000 2.186 36 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 36 F C 2.189 178.012 175.800 0.039 0.000 1.090 36 F CA 0.942 58.977 58.000 0.059 0.000 1.307 36 F CB 0.020 39.042 39.000 0.036 0.000 1.019 36 F HN 0.026 nan 8.300 nan 0.000 0.489 37 Q N 0.596 120.406 119.800 0.016 0.000 2.124 37 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 37 Q C 2.455 178.383 176.000 -0.120 0.000 0.977 37 Q CA 1.858 57.618 55.803 -0.071 0.000 0.850 37 Q CB -0.443 28.309 28.738 0.024 0.000 0.901 37 Q HN 0.533 nan 8.270 nan 0.000 0.429 38 I N 0.213 120.750 120.570 -0.056 0.000 2.163 38 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 38 I C 2.476 178.537 176.117 -0.093 0.000 1.081 38 I CA 1.055 62.331 61.300 -0.040 0.000 1.353 38 I CB -0.242 37.777 38.000 0.032 0.000 1.054 38 I HN 0.123 nan 8.210 nan 0.000 0.407 39 R N 0.933 121.358 120.500 -0.126 0.000 2.081 39 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 39 R C 2.450 178.611 176.300 -0.232 0.000 1.131 39 R CA 1.523 57.532 56.100 -0.152 0.000 0.960 39 R CB -0.585 29.635 30.300 -0.133 0.000 0.856 39 R HN 0.373 nan 8.270 nan 0.000 0.436 40 A N 0.600 123.169 122.820 -0.418 0.000 1.902 40 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 40 A C 2.196 179.661 177.584 -0.197 0.000 1.181 40 A CA 1.902 53.700 52.037 -0.398 0.000 0.623 40 A CB -0.769 17.862 19.000 -0.614 0.000 0.818 40 A HN 0.270 nan 8.150 nan 0.000 0.443 41 T N -0.420 114.040 114.554 -0.157 0.000 2.777 41 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 41 T C 1.897 176.556 174.700 -0.068 0.000 1.040 41 T CA 1.518 63.565 62.100 -0.088 0.000 1.141 41 T CB -0.385 68.445 68.868 -0.064 0.000 0.868 41 T HN 0.155 nan 8.240 nan 0.000 0.444 42 V N 1.486 121.357 119.914 -0.072 0.000 2.261 42 V HA -0.126 3.993 4.120 -0.001 0.000 0.246 42 V C 2.390 178.454 176.094 -0.049 0.000 1.047 42 V CA 1.538 63.807 62.300 -0.052 0.000 1.015 42 V CB -0.564 31.230 31.823 -0.048 0.000 0.642 42 V HN 0.484 nan 8.190 nan 0.000 0.446 43 I N -0.042 120.490 120.570 -0.062 0.000 2.315 43 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 43 I C 2.541 178.636 176.117 -0.037 0.000 1.117 43 I CA 1.730 63.002 61.300 -0.048 0.000 1.404 43 I CB -0.425 37.542 38.000 -0.055 0.000 1.071 43 I HN 0.315 nan 8.210 nan 0.000 0.419 44 K N 1.371 121.744 120.400 -0.046 0.000 2.057 44 K HA -0.260 4.060 4.320 -0.001 0.000 0.207 44 K C 2.039 178.628 176.600 -0.019 0.000 1.049 44 K CA 1.695 57.965 56.287 -0.028 0.000 0.931 44 K CB -0.005 32.475 32.500 -0.033 0.000 0.714 44 K HN 0.073 nan 8.250 nan 0.000 0.440 45 E N 0.794 120.979 120.200 -0.025 0.000 2.085 45 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 45 E C 1.978 178.568 176.600 -0.017 0.000 0.994 45 E CA 1.795 58.183 56.400 -0.020 0.000 0.801 45 E CB 0.072 29.758 29.700 -0.023 0.000 0.743 45 E HN 0.443 nan 8.360 nan 0.000 0.453 46 Q N -0.579 119.209 119.800 -0.019 0.000 2.046 46 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 46 Q C 2.168 178.163 176.000 -0.009 0.000 0.975 46 Q CA 1.067 56.859 55.803 -0.018 0.000 0.836 46 Q CB -0.097 28.630 28.738 -0.019 0.000 0.896 46 Q HN 0.091 nan 8.270 nan 0.000 0.428 47 R N 0.912 121.412 120.500 -0.001 0.000 2.081 47 R HA -0.047 4.293 4.340 -0.001 0.000 0.235 47 R C 2.121 178.433 176.300 0.019 0.000 1.131 47 R CA 1.439 57.548 56.100 0.014 0.000 0.960 47 R CB -1.313 28.997 30.300 0.017 0.000 0.856 47 R HN 0.310 nan 8.270 nan 0.000 0.436 48 A N 1.285 124.111 122.820 0.010 0.000 1.898 48 A HA -0.182 4.138 4.320 -0.001 0.000 0.216 48 A C 2.191 179.780 177.584 0.008 0.000 1.181 48 A CA 1.646 53.691 52.037 0.013 0.000 0.620 48 A CB -0.367 18.637 19.000 0.006 0.000 0.819 48 A HN 0.299 nan 8.150 nan 0.000 0.442 49 E N 0.335 120.533 120.200 -0.003 0.000 2.110 49 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 49 E C 1.790 178.382 176.600 -0.013 0.000 0.988 49 E CA 1.310 57.704 56.400 -0.009 0.000 0.804 49 E CB -0.442 29.245 29.700 -0.022 0.000 0.745 49 E HN 0.602 nan 8.360 nan 0.000 0.458 50 L N -0.273 120.934 121.223 -0.026 0.000 2.056 50 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 50 L C 2.523 179.346 176.870 -0.078 0.000 1.078 50 L CA 1.075 55.865 54.840 -0.082 0.000 0.749 50 L CB -0.641 41.396 42.059 -0.037 0.000 0.901 50 L HN 0.229 nan 8.230 nan 0.000 0.433 51 A N 0.324 123.171 122.820 0.046 0.000 1.883 51 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 51 A C 2.306 179.929 177.584 0.065 0.000 1.186 51 A CA 1.961 54.062 52.037 0.106 0.000 0.624 51 A CB -0.427 18.619 19.000 0.078 0.000 0.822 51 A HN 0.333 nan 8.150 nan 0.000 0.444 52 K N -1.574 118.845 120.400 0.031 0.000 2.063 52 K HA -0.222 4.098 4.320 -0.001 0.000 0.208 52 K C 2.119 178.738 176.600 0.032 0.000 1.048 52 K CA 1.735 58.035 56.287 0.022 0.000 0.928 52 K CB -0.371 32.135 32.500 0.010 0.000 0.713 52 K HN 0.744 nan 8.250 nan 0.000 0.442 53 H N 0.695 119.721 119.070 -0.073 0.000 2.321 53 H HA -0.119 4.437 4.556 -0.000 0.000 0.300 53 H C 1.982 177.296 175.328 -0.023 0.000 1.087 53 H CA 1.788 57.788 56.048 -0.080 0.000 1.319 53 H CB -0.041 29.614 29.762 -0.179 0.000 1.379 53 H HN 0.257 nan 8.280 nan 0.000 0.501 54 H N -0.007 119.012 119.070 -0.084 0.000 2.387 54 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 54 H C 2.564 177.836 175.328 -0.095 0.000 1.099 54 H CA 1.533 57.504 56.048 -0.128 0.000 1.315 54 H CB -0.309 29.416 29.762 -0.061 0.000 1.380 54 H HN 0.374 nan 8.280 nan 0.000 0.513 55 L N 0.284 121.555 121.223 0.079 0.000 2.109 55 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 55 L C 2.100 179.048 176.870 0.131 0.000 1.086 55 L CA 0.907 55.797 54.840 0.083 0.000 0.760 55 L CB -0.226 41.867 42.059 0.057 0.000 0.910 55 L HN 0.093 nan 8.230 nan 0.000 0.437 56 D N -0.192 120.254 120.400 0.077 0.000 2.117 56 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 56 D C 2.324 178.767 176.300 0.239 0.000 0.987 56 D CA 1.032 55.132 54.000 0.166 0.000 0.829 56 D CB -0.165 40.693 40.800 0.097 0.000 0.961 56 D HN 0.062 nan 8.370 nan 0.000 0.460 57 V N 0.931 120.878 119.914 0.054 0.000 2.295 57 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 57 V C 2.624 178.816 176.094 0.164 0.000 1.049 57 V CA 1.109 63.466 62.300 0.094 0.000 1.024 57 V CB -0.444 31.395 31.823 0.028 0.000 0.648 57 V HN 0.207 nan 8.190 nan 0.000 0.447 58 L N -1.524 119.776 121.223 0.128 0.000 2.042 58 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 58 L C 2.331 179.339 176.870 0.230 0.000 1.076 58 L CA 2.285 57.134 54.840 0.014 0.000 0.749 58 L CB -0.592 41.437 42.059 -0.049 0.000 0.893 58 L HN 0.549 nan 8.230 nan 0.000 0.432 59 W N 1.044 122.509 121.300 0.275 0.000 2.358 59 W HA -0.235 4.424 4.660 -0.001 0.000 0.303 59 W C 2.876 179.629 176.519 0.390 0.000 1.208 59 W CA 1.909 59.525 57.345 0.451 0.000 1.274 59 W CB -0.182 29.465 29.460 0.311 0.000 1.138 59 W HN 0.234 nan 8.180 nan 0.000 0.515 60 S N -1.295 114.524 115.700 0.199 0.000 2.439 60 S HA -0.042 4.428 4.470 -0.001 0.000 0.224 60 S C 1.223 175.813 174.600 -0.017 0.000 1.029 60 S CA 1.275 59.437 58.200 -0.064 0.000 0.946 60 S CB -0.275 62.994 63.200 0.116 0.000 0.797 60 S HN 0.162 nan 8.310 nan 0.000 0.504 61 D N -0.136 120.291 120.400 0.046 0.000 2.566 61 D HA 0.176 4.815 4.640 -0.001 0.000 0.253 61 D C 1.562 177.780 176.300 -0.138 0.000 0.992 61 D CA 0.658 54.681 54.000 0.039 0.000 0.940 61 D CB -0.565 40.368 40.800 0.222 0.000 1.095 61 D HN 0.394 nan 8.370 nan 0.000 0.480 62 Y N 0.968 120.933 120.300 -0.559 0.000 2.114 62 Y HA 0.056 4.606 4.550 -0.001 0.000 0.284 62 Y C 0.186 175.788 175.900 -0.498 0.000 1.119 62 Y CA 0.627 58.176 58.100 -0.917 0.000 1.108 62 Y CB -0.398 37.214 38.460 -1.414 0.000 0.995 62 Y HN -0.258 nan 8.280 nan 0.000 0.491 63 F N 3.364 123.098 119.950 -0.360 0.000 2.578 63 F HA 0.145 4.672 4.527 -0.001 0.000 0.381 63 F C 0.417 176.013 175.800 -0.341 0.000 1.069 63 F CA -0.083 57.645 58.000 -0.454 0.000 1.231 63 F CB 0.094 38.756 39.000 -0.562 0.000 1.086 63 F HN -0.028 nan 8.300 nan 0.000 0.564 64 K N 4.916 125.298 120.400 -0.029 0.000 2.280 64 K HA 0.376 4.695 4.320 -0.001 0.000 0.234 64 K C -1.807 174.709 176.600 -0.140 0.000 1.028 64 K CA -1.959 54.240 56.287 -0.145 0.000 0.882 64 K CB 0.653 32.982 32.500 -0.285 0.000 1.194 64 K HN 0.064 nan 8.250 nan 0.000 0.458 65 P HA -0.148 nan 4.420 nan 0.000 0.216 65 P C -1.529 175.769 177.300 -0.003 0.000 1.157 65 P CA 1.902 65.075 63.100 0.122 0.000 0.880 65 P CB -0.604 31.126 31.700 0.049 0.000 0.791 66 P HA -0.171 nan 4.420 nan 0.000 0.216 66 P C 1.150 178.355 177.300 -0.159 0.000 1.150 66 P CA 1.536 64.515 63.100 -0.201 0.000 0.837 66 P CB -0.491 31.022 31.700 -0.312 0.000 0.786 67 H N -2.569 116.423 119.070 -0.129 0.000 2.357 67 H HA -0.051 4.505 4.556 -0.001 0.000 0.301 67 H C 1.529 176.777 175.328 -0.134 0.000 1.082 67 H CA 0.815 56.784 56.048 -0.133 0.000 1.342 67 H CB -0.599 28.983 29.762 -0.299 0.000 1.389 67 H HN 0.083 nan 8.280 nan 0.000 0.511 68 F N 0.874 120.864 119.950 0.066 0.000 2.293 68 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 68 F C 2.430 178.244 175.800 0.022 0.000 1.086 68 F CA 1.028 59.003 58.000 -0.043 0.000 1.375 68 F CB -0.182 38.741 39.000 -0.128 0.000 1.045 68 F HN 0.261 nan 8.300 nan 0.000 0.516 69 E N -0.081 120.216 120.200 0.163 0.000 2.051 69 E HA -0.122 4.227 4.350 -0.001 0.000 0.189 69 E C 2.115 178.717 176.600 0.003 0.000 0.979 69 E CA 1.208 57.656 56.400 0.080 0.000 0.803 69 E CB 0.001 29.722 29.700 0.035 0.000 0.761 69 E HN 0.218 nan 8.360 nan 0.000 0.451 70 S N -0.478 115.187 115.700 -0.059 0.000 2.453 70 S HA -0.068 4.402 4.470 -0.001 0.000 0.231 70 S C -0.228 174.082 174.600 -0.483 0.000 1.005 70 S CA 0.604 58.635 58.200 -0.281 0.000 0.949 70 S CB -0.013 62.965 63.200 -0.368 0.000 0.774 70 S HN 0.271 nan 8.310 nan 0.000 0.510 71 Y N 0.086 120.389 120.300 0.006 0.000 2.662 71 Y HA 0.365 4.915 4.550 -0.001 0.000 0.358 71 Y C -2.406 173.518 175.900 0.039 0.000 1.041 71 Y CA -2.397 55.701 58.100 -0.003 0.000 1.184 71 Y CB 0.766 39.182 38.460 -0.072 0.000 1.114 71 Y HN 0.052 nan 8.280 nan 0.000 0.650 72 P HA -0.199 nan 4.420 nan 0.000 0.226 72 P C 1.230 178.627 177.300 0.162 0.000 1.146 72 P CA 1.427 64.616 63.100 0.150 0.000 0.773 72 P CB 0.408 32.165 31.700 0.094 0.000 0.772 73 E N -0.804 119.490 120.200 0.157 0.000 2.452 73 E HA -0.015 4.335 4.350 -0.001 0.000 0.197 73 E C 1.698 178.373 176.600 0.126 0.000 1.022 73 E CA 0.098 56.579 56.400 0.135 0.000 0.890 73 E CB -1.002 28.770 29.700 0.120 0.000 0.918 73 E HN 0.143 nan 8.360 nan 0.000 0.496 74 L N 2.157 123.452 121.223 0.121 0.000 2.013 74 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 74 L C 2.358 179.311 176.870 0.139 0.000 1.073 74 L CA 1.929 56.792 54.840 0.039 0.000 0.753 74 L CB -0.864 41.137 42.059 -0.097 0.000 0.890 74 L HN 0.175 nan 8.230 nan 0.000 0.432 75 H N -1.123 118.098 119.070 0.251 0.000 2.290 75 H HA -0.135 4.420 4.556 -0.001 0.000 0.298 75 H C 2.112 177.447 175.328 0.012 0.000 1.087 75 H CA 2.106 58.257 56.048 0.172 0.000 1.291 75 H CB -0.651 29.154 29.762 0.071 0.000 1.369 75 H HN 0.362 nan 8.280 nan 0.000 0.492 76 T N 1.759 116.401 114.554 0.146 0.000 2.821 76 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 76 T C 2.230 176.913 174.700 -0.027 0.000 1.046 76 T CA 0.934 63.053 62.100 0.032 0.000 1.139 76 T CB -0.428 68.469 68.868 0.048 0.000 0.871 76 T HN 0.070 nan 8.240 nan 0.000 0.454 77 L N 1.449 122.681 121.223 0.015 0.000 1.989 77 L HA -0.062 4.278 4.340 -0.001 0.000 0.211 77 L C 2.434 179.241 176.870 -0.106 0.000 1.071 77 L CA 1.694 56.529 54.840 -0.008 0.000 0.749 77 L CB -0.843 41.250 42.059 0.056 0.000 0.890 77 L HN 0.077 nan 8.230 nan 0.000 0.431 78 V N 0.399 120.281 119.914 -0.053 0.000 2.343 78 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 78 V C 2.543 178.510 176.094 -0.212 0.000 1.051 78 V CA 2.009 64.261 62.300 -0.079 0.000 1.036 78 V CB -1.086 30.753 31.823 0.026 0.000 0.654 78 V HN 0.635 nan 8.190 nan 0.000 0.451 79 N N 0.310 118.859 118.700 -0.250 0.000 2.120 79 N HA -0.203 4.537 4.740 -0.001 0.000 0.188 79 N C 1.856 177.200 175.510 -0.277 0.000 1.024 79 N CA 1.738 54.616 53.050 -0.288 0.000 0.852 79 N CB 0.024 38.362 38.487 -0.249 0.000 1.003 79 N HN 0.623 nan 8.380 nan 0.000 0.424 80 E N 0.239 120.238 120.200 -0.335 0.000 2.150 80 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 80 E C 1.966 178.149 176.600 -0.695 0.000 0.985 80 E CA 0.767 56.870 56.400 -0.496 0.000 0.814 80 E CB -0.055 29.271 29.700 -0.623 0.000 0.752 80 E HN 0.412 nan 8.360 nan 0.000 0.466 81 A N 1.445 123.886 122.820 -0.633 0.000 1.873 81 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 81 A C 2.588 180.062 177.584 -0.184 0.000 1.186 81 A CA 1.713 53.515 52.037 -0.392 0.000 0.616 81 A CB -0.894 18.015 19.000 -0.153 0.000 0.823 81 A HN 0.223 nan 8.150 nan 0.000 0.442 82 V N -2.057 117.755 119.914 -0.170 0.000 2.427 82 V HA -0.182 3.938 4.120 -0.001 0.000 0.248 82 V C 1.993 178.024 176.094 -0.105 0.000 1.051 82 V CA 2.261 64.494 62.300 -0.112 0.000 1.048 82 V CB -0.925 30.824 31.823 -0.124 0.000 0.666 82 V HN 0.473 nan 8.190 nan 0.000 0.456 83 K N 0.972 121.286 120.400 -0.142 0.000 2.211 83 K HA 0.085 4.405 4.320 -0.001 0.000 0.203 83 K C 2.349 178.909 176.600 -0.067 0.000 1.050 83 K CA 1.328 57.552 56.287 -0.105 0.000 0.945 83 K CB -0.393 32.035 32.500 -0.120 0.000 0.732 83 K HN 0.605 nan 8.250 nan 0.000 0.451 84 A N 1.027 123.803 122.820 -0.074 0.000 1.968 84 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 84 A C 2.001 179.598 177.584 0.022 0.000 1.169 84 A CA 0.969 53.013 52.037 0.013 0.000 0.638 84 A CB -0.377 18.685 19.000 0.103 0.000 0.812 84 A HN 0.142 nan 8.150 nan 0.000 0.446 85 L N -0.604 120.620 121.223 0.002 0.000 2.141 85 L HA -0.120 4.220 4.340 -0.001 0.000 0.209 85 L C 2.773 179.643 176.870 -0.000 0.000 1.094 85 L CA 1.231 56.077 54.840 0.009 0.000 0.763 85 L CB -0.298 41.764 42.059 0.005 0.000 0.908 85 L HN 0.298 nan 8.230 nan 0.000 0.437 86 S N -0.112 115.580 115.700 -0.014 0.000 2.368 86 S HA -0.147 4.322 4.470 -0.001 0.000 0.224 86 S C 2.188 176.784 174.600 -0.007 0.000 1.029 86 S CA 1.187 59.378 58.200 -0.015 0.000 0.988 86 S CB -0.222 62.962 63.200 -0.027 0.000 0.838 86 S HN 0.498 nan 8.310 nan 0.000 0.462 87 A N 1.356 124.175 122.820 -0.001 0.000 1.969 87 A HA 0.158 4.478 4.320 -0.001 0.000 0.218 87 A C 2.289 179.879 177.584 0.011 0.000 1.169 87 A CA 1.560 53.602 52.037 0.007 0.000 0.635 87 A CB -0.876 18.134 19.000 0.017 0.000 0.810 87 A HN 0.505 nan 8.150 nan 0.000 0.445 88 A N -0.240 122.589 122.820 0.015 0.000 1.969 88 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 88 A C 2.073 179.661 177.584 0.007 0.000 1.169 88 A CA 1.640 53.687 52.037 0.016 0.000 0.635 88 A CB -0.333 18.681 19.000 0.023 0.000 0.810 88 A HN 0.546 nan 8.150 nan 0.000 0.445 89 K N -0.277 120.124 120.400 0.002 0.000 2.026 89 K HA -0.030 4.289 4.320 -0.001 0.000 0.208 89 K C 1.849 178.446 176.600 -0.005 0.000 1.048 89 K CA 1.187 57.471 56.287 -0.004 0.000 0.929 89 K CB -0.265 32.230 32.500 -0.008 0.000 0.713 89 K HN 0.392 nan 8.250 nan 0.000 0.439 90 A N 0.904 123.722 122.820 -0.003 0.000 2.261 90 A HA 0.034 4.353 4.320 -0.001 0.000 0.208 90 A C 0.511 178.095 177.584 0.000 0.000 1.223 90 A CA 0.225 52.260 52.037 -0.003 0.000 0.833 90 A CB -0.045 18.953 19.000 -0.003 0.000 0.830 90 A HN 0.147 nan 8.150 nan 0.000 0.483 91 S N -1.749 113.953 115.700 0.002 0.000 2.549 91 S HA 0.456 4.926 4.470 -0.001 0.000 0.280 91 S C 0.704 175.308 174.600 0.007 0.000 1.109 91 S CA 0.293 58.497 58.200 0.006 0.000 0.905 91 S CB 1.466 64.672 63.200 0.010 0.000 1.081 91 S HN 0.527 nan 8.310 nan 0.000 0.477 92 T N -0.646 113.914 114.554 0.009 0.000 3.054 92 T HA 0.243 4.592 4.350 -0.001 0.000 0.255 92 T C 0.108 174.819 174.700 0.019 0.000 1.035 92 T CA -0.140 61.968 62.100 0.013 0.000 0.941 92 T CB -0.164 68.713 68.868 0.016 0.000 1.026 92 T HN 0.495 nan 8.240 nan 0.000 0.533 93 D N 2.974 123.384 120.400 0.017 0.000 2.338 93 D HA 0.218 4.858 4.640 -0.001 0.000 0.255 93 D C -1.740 174.572 176.300 0.019 0.000 1.237 93 D CA -2.366 51.645 54.000 0.018 0.000 0.883 93 D CB 1.811 42.620 40.800 0.015 0.000 1.087 93 D HN 0.012 nan 8.370 nan 0.000 0.485 94 P HA -0.130 nan 4.420 nan 0.000 0.222 94 P C 0.807 178.118 177.300 0.019 0.000 1.142 94 P CA 1.024 64.136 63.100 0.021 0.000 0.788 94 P CB 0.273 31.986 31.700 0.022 0.000 0.767 95 A N -0.373 122.457 122.820 0.016 0.000 1.930 95 A HA -0.170 4.150 4.320 -0.001 0.000 0.217 95 A C 2.256 179.852 177.584 0.019 0.000 1.175 95 A CA 2.284 54.330 52.037 0.014 0.000 0.627 95 A CB -1.886 17.121 19.000 0.011 0.000 0.815 95 A HN 0.330 nan 8.150 nan 0.000 0.443 96 T N -2.603 111.965 114.554 0.024 0.000 2.833 96 T HA -0.003 4.347 4.350 -0.001 0.000 0.269 96 T C 1.861 176.584 174.700 0.038 0.000 1.054 96 T CA 1.602 63.722 62.100 0.032 0.000 1.135 96 T CB -0.831 68.054 68.868 0.028 0.000 0.869 96 T HN 0.392 nan 8.240 nan 0.000 0.466 97 G N 0.742 109.560 108.800 0.031 0.000 2.408 97 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 97 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 97 G C 1.638 176.559 174.900 0.035 0.000 1.150 97 G CA 0.824 45.944 45.100 0.033 0.000 0.776 97 G HN 0.527 nan 8.290 nan 0.000 0.542 98 Q N 0.782 120.597 119.800 0.025 0.000 2.079 98 Q HA -0.005 4.334 4.340 -0.001 0.000 0.200 98 Q C 2.351 178.359 176.000 0.012 0.000 0.974 98 Q CA 1.775 57.587 55.803 0.015 0.000 0.840 98 Q CB -0.363 28.377 28.738 0.005 0.000 0.898 98 Q HN 0.521 nan 8.270 nan 0.000 0.430 99 K N -0.782 119.630 120.400 0.020 0.000 2.103 99 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 99 K C 1.811 178.475 176.600 0.106 0.000 1.048 99 K CA 1.303 57.600 56.287 0.017 0.000 0.930 99 K CB -0.279 32.256 32.500 0.058 0.000 0.716 99 K HN 0.256 nan 8.250 nan 0.000 0.444 100 A N 1.243 124.144 122.820 0.136 0.000 1.873 100 A HA -0.099 4.221 4.320 -0.001 0.000 0.215 100 A C 2.102 179.771 177.584 0.141 0.000 1.186 100 A CA 1.209 53.352 52.037 0.177 0.000 0.616 100 A CB -0.601 18.461 19.000 0.103 0.000 0.823 100 A HN 0.315 nan 8.150 nan 0.000 0.442 101 L N -0.305 120.965 121.223 0.078 0.000 2.079 101 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 101 L C 2.008 178.904 176.870 0.044 0.000 1.081 101 L CA 1.400 56.273 54.840 0.055 0.000 0.752 101 L CB -0.671 41.408 42.059 0.033 0.000 0.896 101 L HN 0.332 nan 8.230 nan 0.000 0.433 102 D N -0.823 119.580 120.400 0.005 0.000 2.117 102 D HA -0.193 4.446 4.640 -0.001 0.000 0.198 102 D C 2.086 178.361 176.300 -0.042 0.000 0.982 102 D CA 1.415 55.378 54.000 -0.061 0.000 0.828 102 D CB -0.195 40.504 40.800 -0.167 0.000 0.967 102 D HN 0.275 nan 8.370 nan 0.000 0.464 103 Y N 1.023 121.333 120.300 0.017 0.000 2.200 103 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 103 Y C 2.456 178.369 175.900 0.021 0.000 1.137 103 Y CA 0.434 58.544 58.100 0.017 0.000 1.163 103 Y CB -0.430 38.037 38.460 0.012 0.000 0.988 103 Y HN -0.041 nan 8.280 nan 0.000 0.518 104 I N -0.724 119.958 120.570 0.186 0.000 2.286 104 I HA -0.336 3.833 4.170 -0.001 0.000 0.248 104 I C 2.506 178.677 176.117 0.090 0.000 1.115 104 I CA 1.142 62.508 61.300 0.111 0.000 1.392 104 I CB -0.595 37.450 38.000 0.075 0.000 1.065 104 I HN 0.178 nan 8.210 nan 0.000 0.418 105 A N 0.166 123.034 122.820 0.080 0.000 1.933 105 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 105 A C 2.255 179.890 177.584 0.085 0.000 1.175 105 A CA 1.499 53.580 52.037 0.072 0.000 0.628 105 A CB -0.503 18.523 19.000 0.044 0.000 0.814 105 A HN 0.462 nan 8.150 nan 0.000 0.444 106 Q N -0.677 119.174 119.800 0.085 0.000 2.079 106 Q HA -0.053 4.287 4.340 -0.001 0.000 0.200 106 Q C 2.002 178.052 176.000 0.083 0.000 0.974 106 Q CA 1.405 57.258 55.803 0.084 0.000 0.840 106 Q CB -0.252 28.544 28.738 0.097 0.000 0.898 106 Q HN 0.753 nan 8.270 nan 0.000 0.430 107 I N 0.641 121.270 120.570 0.099 0.000 2.252 107 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 107 I C 1.989 178.185 176.117 0.132 0.000 1.102 107 I CA 1.200 62.560 61.300 0.100 0.000 1.385 107 I CB -0.225 37.846 38.000 0.119 0.000 1.064 107 I HN 0.205 nan 8.210 nan 0.000 0.414 108 D N 1.164 121.635 120.400 0.118 0.000 2.104 108 D HA -0.252 4.387 4.640 -0.001 0.000 0.194 108 D C 2.184 178.660 176.300 0.292 0.000 0.994 108 D CA 1.586 55.688 54.000 0.170 0.000 0.830 108 D CB 0.035 40.945 40.800 0.182 0.000 0.959 108 D HN 0.072 nan 8.370 nan 0.000 0.452 109 K N -0.301 120.228 120.400 0.216 0.000 2.032 109 K HA -0.106 4.213 4.320 -0.001 0.000 0.209 109 K C 2.257 178.941 176.600 0.141 0.000 1.048 109 K CA 1.250 57.657 56.287 0.201 0.000 0.927 109 K CB -0.171 32.404 32.500 0.124 0.000 0.712 109 K HN 0.246 nan 8.250 nan 0.000 0.441 110 I N 0.302 120.890 120.570 0.030 0.000 2.286 110 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 110 I C 2.100 178.171 176.117 -0.076 0.000 1.115 110 I CA 0.758 61.949 61.300 -0.181 0.000 1.392 110 I CB -0.259 37.472 38.000 -0.447 0.000 1.065 110 I HN 0.169 nan 8.210 nan 0.000 0.418 111 F N 1.252 121.147 119.950 -0.091 0.000 2.026 111 F HA -0.259 4.268 4.527 -0.001 0.000 0.296 111 F C 2.082 177.682 175.800 -0.334 0.000 1.133 111 F CA 1.751 59.604 58.000 -0.246 0.000 1.188 111 F CB -0.741 37.952 39.000 -0.513 0.000 0.968 111 F HN -0.017 nan 8.300 nan 0.000 0.476 112 W N 0.934 122.208 121.300 -0.044 0.000 2.392 112 W HA -0.105 4.555 4.660 -0.000 0.000 0.279 112 W C 2.385 178.836 176.519 -0.113 0.000 1.225 112 W CA 1.226 58.491 57.345 -0.133 0.000 1.233 112 W CB -0.507 28.969 29.460 0.027 0.000 1.122 112 W HN 0.129 nan 8.180 nan 0.000 0.561 113 E N -0.522 119.744 120.200 0.111 0.000 2.106 113 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 113 E C 2.217 178.857 176.600 0.067 0.000 0.984 113 E CA 1.864 58.331 56.400 0.112 0.000 0.806 113 E CB -0.385 29.405 29.700 0.151 0.000 0.750 113 E HN 0.305 nan 8.360 nan 0.000 0.458 114 T N -0.762 113.768 114.554 -0.041 0.000 3.035 114 T HA 0.002 4.351 4.350 -0.001 0.000 0.268 114 T C 1.653 176.301 174.700 -0.087 0.000 1.109 114 T CA 0.413 62.485 62.100 -0.046 0.000 1.119 114 T CB 0.148 68.874 68.868 -0.236 0.000 0.900 114 T HN -0.108 nan 8.240 nan 0.000 0.503 115 K N 1.672 121.958 120.400 -0.190 0.000 2.067 115 K HA 0.172 4.491 4.320 -0.001 0.000 0.203 115 K C 2.331 178.943 176.600 0.020 0.000 1.048 115 K CA 0.924 57.125 56.287 -0.143 0.000 0.954 115 K CB -0.251 32.112 32.500 -0.228 0.000 0.737 115 K HN 0.388 nan 8.250 nan 0.000 0.444 116 K N 1.146 121.588 120.400 0.071 0.000 2.147 116 K HA -0.010 4.310 4.320 -0.001 0.000 0.205 116 K C 1.286 177.923 176.600 0.062 0.000 1.049 116 K CA 0.601 56.937 56.287 0.082 0.000 0.936 116 K CB -0.175 32.382 32.500 0.095 0.000 0.722 116 K HN 0.114 nan 8.250 nan 0.000 0.446 117 A N 0.000 122.858 122.820 0.063 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 117 A CA 0.000 52.074 52.037 0.062 0.000 0.836 117 A CB 0.000 19.051 19.000 0.085 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486