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_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 0.000 175.288 175.328 -0.066 0.000 0.993 1 H CA 0.000 55.833 56.048 -0.358 0.000 1.023 1 H CB 0.000 29.642 29.762 -0.200 0.000 1.292 2 C N -0.145 118.932 119.300 -0.371 0.000 2.791 2 C HA 0.324 4.784 4.460 -0.000 0.000 0.270 2 C C 0.935 175.893 174.990 -0.053 0.000 1.257 2 C CA 0.451 59.360 59.018 -0.182 0.000 1.699 2 C CB -0.202 27.373 27.740 -0.275 0.000 1.904 2 C HN 0.553 nan 8.230 nan 0.000 0.603 3 D N -0.763 119.624 120.400 -0.021 0.000 3.090 3 D HA -0.167 4.473 4.640 -0.000 0.000 0.215 3 D C 0.629 176.934 176.300 0.009 0.000 1.140 3 D CA 0.930 54.952 54.000 0.036 0.000 0.937 3 D CB -1.354 39.482 40.800 0.061 0.000 1.108 3 D HN 0.514 nan 8.370 nan 0.000 0.420 4 L N 0.704 121.908 121.223 -0.031 0.000 2.017 4 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 4 L C -1.046 175.821 176.870 -0.003 0.000 1.073 4 L CA 1.529 56.354 54.840 -0.025 0.000 0.745 4 L CB -1.222 40.807 42.059 -0.051 0.000 0.894 4 L HN 0.163 nan 8.230 nan 0.000 0.432 5 P HA 0.147 nan 4.420 nan 0.000 0.279 5 P C 0.377 177.650 177.300 -0.046 0.000 1.252 5 P CA -0.089 63.009 63.100 -0.003 0.000 0.811 5 P CB 1.341 33.084 31.700 0.073 0.000 1.035 6 C N -1.978 117.245 119.300 -0.127 0.000 2.735 6 C HA 0.520 4.980 4.460 -0.000 0.000 0.271 6 C C 1.607 176.539 174.990 -0.096 0.000 1.281 6 C CA 0.413 59.350 59.018 -0.134 0.000 1.719 6 C CB -1.138 26.466 27.740 -0.226 0.000 2.024 6 C HN 0.806 nan 8.230 nan 0.000 0.566 7 G N 0.777 109.524 108.800 -0.088 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 -0.121 174.784 174.900 0.009 0.000 0.977 7 G CA 0.343 45.468 45.100 0.042 0.000 0.652 7 G HN 0.918 nan 8.290 nan 0.000 0.531 8 V N 0.839 120.636 119.914 -0.194 0.000 2.328 8 V HA 0.718 4.838 4.120 -0.000 0.000 0.278 8 V C -0.391 175.580 176.094 -0.205 0.000 1.021 8 V CA -0.706 61.543 62.300 -0.086 0.000 0.838 8 V CB 0.737 32.556 31.823 -0.006 0.000 0.999 8 V HN 0.267 nan 8.190 nan 0.000 0.447 9 Y N 2.092 122.421 120.300 0.049 0.000 2.524 9 Y HA 0.715 5.265 4.550 -0.000 0.000 0.347 9 Y C -0.313 175.371 175.900 -0.360 0.000 1.005 9 Y CA -1.034 56.977 58.100 -0.148 0.000 1.025 9 Y CB 2.393 40.710 38.460 -0.238 0.000 1.275 9 Y HN 0.542 nan 8.280 nan 0.000 0.460 10 D N 2.338 122.485 120.400 -0.423 0.000 2.688 10 D HA 0.235 4.874 4.640 -0.000 0.000 0.210 10 D C -2.565 173.392 176.300 -0.572 0.000 1.333 10 D CA -1.638 52.046 54.000 -0.527 0.000 0.920 10 D CB 2.651 43.347 40.800 -0.173 0.000 1.554 10 D HN 0.136 nan 8.370 nan 0.000 0.579 11 P HA -0.040 nan 4.420 nan 0.000 0.226 11 P C 1.076 178.237 177.300 -0.232 0.000 1.146 11 P CA 0.867 63.699 63.100 -0.446 0.000 0.773 11 P CB 0.306 31.769 31.700 -0.395 0.000 0.772 12 A N -0.246 122.464 122.820 -0.183 0.000 1.978 12 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 12 A C 2.191 179.672 177.584 -0.172 0.000 1.170 12 A CA 1.508 53.478 52.037 -0.112 0.000 0.636 12 A CB -1.002 17.962 19.000 -0.061 0.000 0.810 12 A HN 0.240 nan 8.150 nan 0.000 0.448 13 Q N -0.725 118.890 119.800 -0.307 0.000 2.050 13 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 13 Q C 2.476 178.269 176.000 -0.346 0.000 0.980 13 Q CA 1.459 56.971 55.803 -0.483 0.000 0.840 13 Q CB -0.381 27.795 28.738 -0.937 0.000 0.898 13 Q HN 0.694 nan 8.270 nan 0.000 0.424 14 A N 1.287 123.981 122.820 -0.211 0.000 1.898 14 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 14 A C 2.059 179.655 177.584 0.021 0.000 1.181 14 A CA 1.360 53.415 52.037 0.029 0.000 0.620 14 A CB -0.501 18.525 19.000 0.043 0.000 0.819 14 A HN 0.221 nan 8.150 nan 0.000 0.442 15 R N -0.139 120.346 120.500 -0.025 0.000 2.083 15 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 15 R C 1.953 178.255 176.300 0.004 0.000 1.137 15 R CA 1.902 58.001 56.100 -0.002 0.000 0.951 15 R CB -0.436 29.859 30.300 -0.008 0.000 0.851 15 R HN 0.554 nan 8.270 nan 0.000 0.434 16 I N 0.989 121.550 120.570 -0.016 0.000 2.208 16 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 16 I C 2.188 178.318 176.117 0.022 0.000 1.097 16 I CA 1.196 62.494 61.300 -0.004 0.000 1.363 16 I CB -0.303 37.683 38.000 -0.024 0.000 1.051 16 I HN 0.217 nan 8.210 nan 0.000 0.413 17 E N 0.941 121.170 120.200 0.047 0.000 2.107 17 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 17 E C 2.341 178.973 176.600 0.054 0.000 0.982 17 E CA 1.326 57.769 56.400 0.071 0.000 0.809 17 E CB -0.239 29.541 29.700 0.134 0.000 0.756 17 E HN 0.493 nan 8.360 nan 0.000 0.459 18 A N 1.316 124.168 122.820 0.053 0.000 1.969 18 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 18 A C 2.001 179.605 177.584 0.034 0.000 1.169 18 A CA 1.176 53.240 52.037 0.045 0.000 0.635 18 A CB -0.335 18.695 19.000 0.049 0.000 0.810 18 A HN 0.176 nan 8.150 nan 0.000 0.445 19 E N -0.135 120.082 120.200 0.028 0.000 2.106 19 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 19 E C 2.183 178.798 176.600 0.024 0.000 0.984 19 E CA 1.197 57.611 56.400 0.023 0.000 0.806 19 E CB -0.093 29.617 29.700 0.017 0.000 0.750 19 E HN 0.584 nan 8.360 nan 0.000 0.458 20 S N 0.342 116.058 115.700 0.026 0.000 2.383 20 S HA -0.108 4.362 4.470 -0.000 0.000 0.227 20 S C 2.182 176.796 174.600 0.024 0.000 1.026 20 S CA 0.612 58.828 58.200 0.026 0.000 0.981 20 S CB -0.053 63.162 63.200 0.026 0.000 0.818 20 S HN 0.058 nan 8.310 nan 0.000 0.472 21 V N 2.099 122.028 119.914 0.024 0.000 2.287 21 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 21 V C 2.442 178.549 176.094 0.021 0.000 1.053 21 V CA 1.875 64.187 62.300 0.020 0.000 1.027 21 V CB -0.496 31.340 31.823 0.023 0.000 0.646 21 V HN 0.443 nan 8.190 nan 0.000 0.447 22 K N 0.009 120.424 120.400 0.024 0.000 2.057 22 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 22 K C 2.201 178.818 176.600 0.029 0.000 1.050 22 K CA 1.431 57.733 56.287 0.024 0.000 0.935 22 K CB -0.306 32.207 32.500 0.021 0.000 0.715 22 K HN 0.421 nan 8.250 nan 0.000 0.439 23 A N 1.356 124.194 122.820 0.030 0.000 1.933 23 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 23 A C 2.047 179.663 177.584 0.053 0.000 1.175 23 A CA 1.421 53.481 52.037 0.038 0.000 0.628 23 A CB -0.528 18.493 19.000 0.036 0.000 0.814 23 A HN 0.346 nan 8.150 nan 0.000 0.444 24 I N -0.658 119.938 120.570 0.044 0.000 2.252 24 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 24 I C 2.755 178.907 176.117 0.058 0.000 1.102 24 I CA 1.415 62.743 61.300 0.047 0.000 1.385 24 I CB -0.415 37.587 38.000 0.003 0.000 1.064 24 I HN 0.439 nan 8.210 nan 0.000 0.414 25 Q N 0.511 120.336 119.800 0.041 0.000 2.124 25 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 25 Q C 2.074 178.110 176.000 0.059 0.000 0.977 25 Q CA 1.474 57.303 55.803 0.043 0.000 0.850 25 Q CB -0.128 28.627 28.738 0.028 0.000 0.901 25 Q HN 0.539 nan 8.270 nan 0.000 0.429 26 E N 0.439 120.673 120.200 0.056 0.000 2.077 26 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 26 E C 1.955 178.600 176.600 0.074 0.000 0.989 26 E CA 0.768 57.200 56.400 0.052 0.000 0.800 26 E CB 0.150 29.875 29.700 0.040 0.000 0.746 26 E HN 0.150 nan 8.360 nan 0.000 0.452 27 K N 0.340 120.809 120.400 0.114 0.000 2.057 27 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 27 K C 2.053 178.798 176.600 0.241 0.000 1.050 27 K CA 1.035 57.422 56.287 0.167 0.000 0.935 27 K CB -0.246 32.427 32.500 0.288 0.000 0.715 27 K HN 0.241 nan 8.250 nan 0.000 0.439 28 M N 0.475 120.237 119.600 0.269 0.000 2.213 28 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 28 M C 2.246 178.636 176.300 0.150 0.000 1.062 28 M CA 1.424 56.886 55.300 0.270 0.000 1.105 28 M CB -0.395 32.287 32.600 0.137 0.000 1.385 28 M HN 0.101 nan 8.290 nan 0.000 0.417 29 A N 0.105 122.982 122.820 0.095 0.000 2.015 29 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 29 A C 2.027 179.634 177.584 0.039 0.000 1.163 29 A CA 1.680 53.750 52.037 0.056 0.000 0.646 29 A CB -0.480 18.544 19.000 0.040 0.000 0.806 29 A HN 0.488 nan 8.150 nan 0.000 0.448 30 A N -1.229 121.609 122.820 0.031 0.000 2.465 30 A HA 0.365 4.685 4.320 -0.000 0.000 0.255 30 A C 0.290 177.848 177.584 -0.044 0.000 1.274 30 A CA -0.098 51.935 52.037 -0.006 0.000 0.920 30 A CB -0.080 18.910 19.000 -0.018 0.000 1.033 30 A HN 0.298 nan 8.150 nan 0.000 0.516 31 N N 0.207 118.892 118.700 -0.025 0.000 2.594 31 N HA 0.147 4.887 4.740 -0.000 0.000 0.280 31 N C -1.381 174.163 175.510 0.057 0.000 1.156 31 N CA -0.188 52.805 53.050 -0.094 0.000 0.831 31 N CB 1.490 39.712 38.487 -0.441 0.000 1.379 31 N HN 0.004 nan 8.380 nan 0.000 0.536 32 D N 0.701 121.128 120.400 0.044 0.000 2.325 32 D HA 0.009 4.649 4.640 -0.000 0.000 0.225 32 D C -0.279 176.074 176.300 0.089 0.000 1.096 32 D CA 0.054 54.100 54.000 0.076 0.000 0.844 32 D CB 0.112 40.937 40.800 0.042 0.000 0.925 32 D HN 0.531 nan 8.370 nan 0.000 0.513 33 D N 0.775 121.238 120.400 0.105 0.000 2.493 33 D HA -0.116 4.524 4.640 -0.000 0.000 0.240 33 D C 1.531 177.922 176.300 0.150 0.000 1.142 33 D CA -0.320 53.755 54.000 0.124 0.000 0.872 33 D CB 1.028 41.907 40.800 0.132 0.000 1.173 33 D HN 0.040 nan 8.370 nan 0.000 0.467 34 L N 5.543 126.816 121.223 0.083 0.000 1.990 34 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 34 L C 1.867 178.689 176.870 -0.081 0.000 1.072 34 L CA 2.050 56.872 54.840 -0.029 0.000 0.755 34 L CB -0.895 41.087 42.059 -0.129 0.000 0.889 34 L HN 0.583 nan 8.230 nan 0.000 0.432 35 H N -2.159 116.957 119.070 0.076 0.000 2.423 35 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 35 H C 1.739 177.114 175.328 0.078 0.000 1.075 35 H CA 1.975 58.060 56.048 0.062 0.000 1.342 35 H CB -0.351 29.447 29.762 0.060 0.000 1.395 35 H HN 0.443 nan 8.280 nan 0.000 0.530 36 F N 1.512 121.521 119.950 0.099 0.000 2.146 36 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 36 F C 2.136 177.952 175.800 0.026 0.000 1.096 36 F CA 1.147 59.180 58.000 0.056 0.000 1.275 36 F CB -0.027 38.998 39.000 0.042 0.000 1.008 36 F HN 0.037 nan 8.300 nan 0.000 0.480 37 Q N 0.590 120.416 119.800 0.043 0.000 2.084 37 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 37 Q C 2.498 178.420 176.000 -0.131 0.000 0.978 37 Q CA 2.061 57.831 55.803 -0.055 0.000 0.844 37 Q CB -0.583 28.170 28.738 0.024 0.000 0.898 37 Q HN 0.529 nan 8.270 nan 0.000 0.426 38 I N 0.289 120.798 120.570 -0.103 0.000 2.142 38 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 38 I C 2.542 178.589 176.117 -0.118 0.000 1.078 38 I CA 1.188 62.429 61.300 -0.098 0.000 1.343 38 I CB -0.254 37.694 38.000 -0.086 0.000 1.046 38 I HN 0.148 nan 8.210 nan 0.000 0.405 39 R N 0.783 121.200 120.500 -0.138 0.000 2.081 39 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 39 R C 2.450 178.607 176.300 -0.239 0.000 1.131 39 R CA 1.530 57.536 56.100 -0.157 0.000 0.960 39 R CB -0.570 29.648 30.300 -0.136 0.000 0.856 39 R HN 0.381 nan 8.270 nan 0.000 0.436 40 A N 0.528 123.096 122.820 -0.419 0.000 1.902 40 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 40 A C 2.184 179.647 177.584 -0.201 0.000 1.181 40 A CA 1.942 53.736 52.037 -0.405 0.000 0.623 40 A CB -0.771 17.868 19.000 -0.602 0.000 0.818 40 A HN 0.280 nan 8.150 nan 0.000 0.443 41 T N -0.436 114.022 114.554 -0.160 0.000 2.777 41 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 41 T C 1.893 176.548 174.700 -0.075 0.000 1.040 41 T CA 1.502 63.546 62.100 -0.094 0.000 1.141 41 T CB -0.414 68.410 68.868 -0.074 0.000 0.868 41 T HN 0.151 nan 8.240 nan 0.000 0.444 42 V N 1.439 121.305 119.914 -0.080 0.000 2.287 42 V HA -0.144 3.975 4.120 -0.000 0.000 0.248 42 V C 2.375 178.437 176.094 -0.054 0.000 1.053 42 V CA 1.580 63.845 62.300 -0.058 0.000 1.027 42 V CB -0.560 31.231 31.823 -0.054 0.000 0.646 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 I N -0.256 120.273 120.570 -0.068 0.000 2.315 43 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 43 I C 2.531 178.623 176.117 -0.042 0.000 1.117 43 I CA 1.641 62.909 61.300 -0.053 0.000 1.404 43 I CB -0.402 37.559 38.000 -0.064 0.000 1.071 43 I HN 0.278 nan 8.210 nan 0.000 0.419 44 K N 1.229 121.598 120.400 -0.051 0.000 2.097 44 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 44 K C 2.038 178.625 176.600 -0.022 0.000 1.049 44 K CA 1.661 57.929 56.287 -0.032 0.000 0.933 44 K CB 0.030 32.508 32.500 -0.036 0.000 0.717 44 K HN 0.078 nan 8.250 nan 0.000 0.442 45 E N 0.812 120.995 120.200 -0.028 0.000 2.077 45 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 45 E C 1.963 178.551 176.600 -0.019 0.000 0.989 45 E CA 1.725 58.112 56.400 -0.022 0.000 0.800 45 E CB 0.062 29.747 29.700 -0.026 0.000 0.746 45 E HN 0.404 nan 8.360 nan 0.000 0.452 46 Q N -0.599 119.188 119.800 -0.021 0.000 2.079 46 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 46 Q C 2.120 178.113 176.000 -0.011 0.000 0.974 46 Q CA 1.143 56.935 55.803 -0.020 0.000 0.840 46 Q CB -0.037 28.689 28.738 -0.020 0.000 0.898 46 Q HN 0.085 nan 8.270 nan 0.000 0.430 47 R N 0.457 120.955 120.500 -0.003 0.000 2.115 47 R HA 0.033 4.373 4.340 -0.000 0.000 0.226 47 R C 2.029 178.340 176.300 0.019 0.000 1.100 47 R CA 1.193 57.301 56.100 0.013 0.000 0.980 47 R CB -1.026 29.285 30.300 0.017 0.000 0.875 47 R HN 0.267 nan 8.270 nan 0.000 0.445 48 A N 1.200 124.026 122.820 0.010 0.000 1.930 48 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 48 A C 2.164 179.755 177.584 0.011 0.000 1.175 48 A CA 1.573 53.619 52.037 0.015 0.000 0.627 48 A CB -0.288 18.717 19.000 0.008 0.000 0.815 48 A HN 0.281 nan 8.150 nan 0.000 0.443 49 E N 0.320 120.519 120.200 -0.002 0.000 2.077 49 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 49 E C 1.794 178.385 176.600 -0.016 0.000 0.989 49 E CA 1.250 57.645 56.400 -0.009 0.000 0.800 49 E CB -0.414 29.272 29.700 -0.023 0.000 0.746 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.167 121.037 121.223 -0.032 0.000 2.046 50 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 50 L C 2.518 179.330 176.870 -0.096 0.000 1.077 50 L CA 1.100 55.881 54.840 -0.097 0.000 0.747 50 L CB -0.578 41.455 42.059 -0.045 0.000 0.896 50 L HN 0.230 nan 8.230 nan 0.000 0.432 51 A N 0.140 122.985 122.820 0.043 0.000 1.902 51 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 51 A C 2.321 179.950 177.584 0.075 0.000 1.181 51 A CA 1.672 53.778 52.037 0.114 0.000 0.623 51 A CB -0.334 18.720 19.000 0.090 0.000 0.818 51 A HN 0.313 nan 8.150 nan 0.000 0.443 52 K N -1.461 118.963 120.400 0.041 0.000 2.057 52 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 52 K C 2.100 178.729 176.600 0.049 0.000 1.049 52 K CA 1.659 57.967 56.287 0.035 0.000 0.931 52 K CB -0.348 32.165 32.500 0.021 0.000 0.714 52 K HN 0.726 nan 8.250 nan 0.000 0.440 53 H N 0.711 119.738 119.070 -0.072 0.000 2.321 53 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 53 H C 1.974 177.289 175.328 -0.021 0.000 1.087 53 H CA 1.832 57.832 56.048 -0.081 0.000 1.319 53 H CB -0.022 29.630 29.762 -0.185 0.000 1.379 53 H HN 0.259 nan 8.280 nan 0.000 0.501 54 H N -0.039 119.013 119.070 -0.030 0.000 2.352 54 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 54 H C 2.592 177.884 175.328 -0.060 0.000 1.097 54 H CA 1.516 57.511 56.048 -0.090 0.000 1.311 54 H CB -0.331 29.409 29.762 -0.038 0.000 1.377 54 H HN 0.373 nan 8.280 nan 0.000 0.504 55 L N 0.370 121.658 121.223 0.109 0.000 2.056 55 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 55 L C 2.125 179.090 176.870 0.160 0.000 1.078 55 L CA 0.982 55.889 54.840 0.112 0.000 0.749 55 L CB -0.252 41.856 42.059 0.081 0.000 0.901 55 L HN 0.106 nan 8.230 nan 0.000 0.433 56 D N -0.197 120.266 120.400 0.105 0.000 2.144 56 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 56 D C 2.312 178.768 176.300 0.260 0.000 0.984 56 D CA 1.052 55.169 54.000 0.196 0.000 0.834 56 D CB -0.133 40.740 40.800 0.123 0.000 0.955 56 D HN 0.103 nan 8.370 nan 0.000 0.465 57 V N 0.998 120.958 119.914 0.077 0.000 2.358 57 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 57 V C 2.629 178.844 176.094 0.201 0.000 1.047 57 V CA 1.029 63.394 62.300 0.108 0.000 1.035 57 V CB -0.394 31.441 31.823 0.020 0.000 0.658 57 V HN 0.196 nan 8.190 nan 0.000 0.452 58 L N -1.558 119.771 121.223 0.176 0.000 2.046 58 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 58 L C 2.323 179.384 176.870 0.320 0.000 1.077 58 L CA 2.213 57.109 54.840 0.094 0.000 0.747 58 L CB -0.565 41.517 42.059 0.038 0.000 0.896 58 L HN 0.540 nan 8.230 nan 0.000 0.432 59 W N 1.077 122.566 121.300 0.315 0.000 2.379 59 W HA -0.232 4.428 4.660 -0.000 0.000 0.307 59 W C 2.921 179.675 176.519 0.391 0.000 1.200 59 W CA 1.922 59.544 57.345 0.463 0.000 1.297 59 W CB -0.224 29.429 29.460 0.322 0.000 1.140 59 W HN 0.224 nan 8.180 nan 0.000 0.507 60 S N -1.046 114.798 115.700 0.240 0.000 2.406 60 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 60 S C 1.266 175.863 174.600 -0.004 0.000 1.030 60 S CA 1.402 59.577 58.200 -0.040 0.000 0.958 60 S CB -0.372 62.911 63.200 0.139 0.000 0.811 60 S HN 0.187 nan 8.310 nan 0.000 0.489 61 D N -0.326 120.121 120.400 0.078 0.000 2.490 61 D HA 0.170 4.810 4.640 -0.000 0.000 0.244 61 D C 1.559 177.822 176.300 -0.062 0.000 0.979 61 D CA 0.647 54.695 54.000 0.081 0.000 0.924 61 D CB -0.524 40.427 40.800 0.252 0.000 1.075 61 D HN 0.447 nan 8.370 nan 0.000 0.488 62 Y N 0.827 120.884 120.300 -0.405 0.000 2.153 62 Y HA 0.098 4.648 4.550 -0.000 0.000 0.289 62 Y C 0.205 175.859 175.900 -0.410 0.000 1.119 62 Y CA 0.493 58.128 58.100 -0.776 0.000 1.116 62 Y CB -0.269 37.378 38.460 -1.354 0.000 1.004 62 Y HN -0.285 nan 8.280 nan 0.000 0.501 63 F N 3.153 122.912 119.950 -0.317 0.000 2.529 63 F HA 0.205 4.732 4.527 -0.000 0.000 0.365 63 F C 0.324 175.880 175.800 -0.407 0.000 1.102 63 F CA -0.093 57.680 58.000 -0.378 0.000 1.271 63 F CB 0.284 39.021 39.000 -0.439 0.000 1.120 63 F HN -0.063 nan 8.300 nan 0.000 0.579 64 K N 4.171 124.365 120.400 -0.343 0.000 2.352 64 K HA 0.386 4.706 4.320 -0.000 0.000 0.240 64 K C -1.932 174.489 176.600 -0.299 0.000 1.017 64 K CA -1.994 54.073 56.287 -0.367 0.000 0.851 64 K CB 0.721 32.903 32.500 -0.530 0.000 1.261 64 K HN 0.061 nan 8.250 nan 0.000 0.451 65 P HA -0.152 nan 4.420 nan 0.000 0.217 65 P C -1.517 175.766 177.300 -0.028 0.000 1.158 65 P CA 1.936 65.085 63.100 0.081 0.000 0.887 65 P CB -0.610 31.105 31.700 0.024 0.000 0.792 66 P HA -0.170 nan 4.420 nan 0.000 0.218 66 P C 1.172 178.434 177.300 -0.063 0.000 1.148 66 P CA 1.518 64.534 63.100 -0.139 0.000 0.822 66 P CB -0.514 31.064 31.700 -0.204 0.000 0.784 67 H N -2.616 116.364 119.070 -0.151 0.000 2.363 67 H HA -0.036 4.520 4.556 -0.000 0.000 0.301 67 H C 1.548 176.757 175.328 -0.197 0.000 1.074 67 H CA 0.657 56.599 56.048 -0.177 0.000 1.354 67 H CB -0.529 29.047 29.762 -0.311 0.000 1.397 67 H HN 0.087 nan 8.280 nan 0.000 0.516 68 F N 0.986 120.959 119.950 0.039 0.000 2.293 68 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 68 F C 2.440 178.237 175.800 -0.004 0.000 1.086 68 F CA 1.052 59.009 58.000 -0.071 0.000 1.375 68 F CB -0.137 38.767 39.000 -0.161 0.000 1.045 68 F HN 0.178 nan 8.300 nan 0.000 0.516 69 E N 0.179 120.465 120.200 0.143 0.000 2.076 69 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 69 E C 2.151 178.747 176.600 -0.007 0.000 0.979 69 E CA 1.622 58.063 56.400 0.068 0.000 0.807 69 E CB -0.328 29.392 29.700 0.033 0.000 0.761 69 E HN 0.109 nan 8.360 nan 0.000 0.454 70 S N -0.893 114.773 115.700 -0.058 0.000 2.402 70 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 70 S C -0.178 174.118 174.600 -0.506 0.000 1.021 70 S CA 0.777 58.811 58.200 -0.276 0.000 0.974 70 S CB -0.187 62.828 63.200 -0.309 0.000 0.800 70 S HN 0.297 nan 8.310 nan 0.000 0.484 71 Y N 0.982 121.278 120.300 -0.006 0.000 2.787 71 Y HA 0.324 4.874 4.550 -0.000 0.000 0.352 71 Y C -2.014 173.900 175.900 0.024 0.000 1.027 71 Y CA -2.510 55.581 58.100 -0.014 0.000 1.219 71 Y CB 0.905 39.318 38.460 -0.078 0.000 1.110 71 Y HN 0.080 nan 8.280 nan 0.000 0.614 72 P HA -0.208 nan 4.420 nan 0.000 0.226 72 P C 0.786 178.172 177.300 0.145 0.000 1.146 72 P CA 1.459 64.638 63.100 0.133 0.000 0.773 72 P CB 0.496 32.246 31.700 0.083 0.000 0.772 73 E N -0.367 119.919 120.200 0.144 0.000 2.472 73 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 73 E C 1.806 178.471 176.600 0.107 0.000 1.033 73 E CA -0.113 56.359 56.400 0.119 0.000 0.886 73 E CB -0.863 28.902 29.700 0.108 0.000 0.944 73 E HN 0.118 nan 8.360 nan 0.000 0.492 74 L N 1.982 123.270 121.223 0.109 0.000 2.012 74 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 74 L C 2.312 179.251 176.870 0.115 0.000 1.073 74 L CA 1.884 56.741 54.840 0.028 0.000 0.748 74 L CB -0.801 41.195 42.059 -0.106 0.000 0.891 74 L HN 0.150 nan 8.230 nan 0.000 0.431 75 H N -0.959 118.247 119.070 0.227 0.000 2.319 75 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 75 H C 2.104 177.430 175.328 -0.003 0.000 1.092 75 H CA 2.087 58.232 56.048 0.160 0.000 1.302 75 H CB -0.675 29.127 29.762 0.066 0.000 1.373 75 H HN 0.368 nan 8.280 nan 0.000 0.497 76 T N 1.779 116.407 114.554 0.124 0.000 2.746 76 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 76 T C 2.233 176.887 174.700 -0.077 0.000 1.039 76 T CA 1.005 63.106 62.100 0.002 0.000 1.142 76 T CB -0.455 68.424 68.868 0.018 0.000 0.866 76 T HN 0.075 nan 8.240 nan 0.000 0.444 77 L N 1.436 122.635 121.223 -0.040 0.000 2.012 77 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 77 L C 2.421 179.197 176.870 -0.157 0.000 1.073 77 L CA 1.646 56.432 54.840 -0.091 0.000 0.748 77 L CB -0.767 41.290 42.059 -0.003 0.000 0.891 77 L HN 0.089 nan 8.230 nan 0.000 0.431 78 V N 0.119 119.985 119.914 -0.080 0.000 2.358 78 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 78 V C 2.497 178.460 176.094 -0.217 0.000 1.047 78 V CA 1.960 64.203 62.300 -0.094 0.000 1.035 78 V CB -1.052 30.767 31.823 -0.006 0.000 0.658 78 V HN 0.615 nan 8.190 nan 0.000 0.452 79 N N 0.247 118.791 118.700 -0.259 0.000 2.166 79 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 79 N C 1.880 177.230 175.510 -0.267 0.000 1.019 79 N CA 1.651 54.530 53.050 -0.285 0.000 0.856 79 N CB 0.068 38.404 38.487 -0.251 0.000 0.993 79 N HN 0.617 nan 8.380 nan 0.000 0.426 80 E N 0.228 120.221 120.200 -0.344 0.000 2.106 80 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 80 E C 1.981 178.246 176.600 -0.558 0.000 0.984 80 E CA 0.863 56.962 56.400 -0.501 0.000 0.806 80 E CB -0.056 29.164 29.700 -0.800 0.000 0.750 80 E HN 0.402 nan 8.360 nan 0.000 0.458 81 A N 1.124 123.653 122.820 -0.486 0.000 1.877 81 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 81 A C 2.544 180.080 177.584 -0.079 0.000 1.186 81 A CA 1.704 53.626 52.037 -0.192 0.000 0.620 81 A CB -0.864 18.101 19.000 -0.057 0.000 0.822 81 A HN 0.234 nan 8.150 nan 0.000 0.443 82 V N -2.194 117.653 119.914 -0.111 0.000 2.515 82 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 82 V C 1.980 178.034 176.094 -0.067 0.000 1.058 82 V CA 2.211 64.466 62.300 -0.074 0.000 1.064 82 V CB -0.864 30.898 31.823 -0.102 0.000 0.675 82 V HN 0.468 nan 8.190 nan 0.000 0.461 83 K N 1.005 121.347 120.400 -0.097 0.000 2.148 83 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 83 K C 2.378 178.965 176.600 -0.022 0.000 1.050 83 K CA 1.316 57.563 56.287 -0.068 0.000 0.942 83 K CB -0.404 32.043 32.500 -0.089 0.000 0.724 83 K HN 0.586 nan 8.250 nan 0.000 0.446 84 A N 1.108 123.928 122.820 -0.000 0.000 1.969 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 84 A C 2.018 179.635 177.584 0.054 0.000 1.169 84 A CA 1.075 53.158 52.037 0.076 0.000 0.635 84 A CB -0.425 18.700 19.000 0.209 0.000 0.810 84 A HN 0.147 nan 8.150 nan 0.000 0.445 85 L N -0.687 120.557 121.223 0.035 0.000 2.109 85 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 85 L C 2.779 179.657 176.870 0.013 0.000 1.086 85 L CA 1.237 56.094 54.840 0.028 0.000 0.760 85 L CB -0.300 41.774 42.059 0.024 0.000 0.910 85 L HN 0.297 nan 8.230 nan 0.000 0.437 86 S N -0.121 115.580 115.700 0.001 0.000 2.382 86 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 86 S C 2.172 176.773 174.600 0.001 0.000 1.027 86 S CA 1.175 59.372 58.200 -0.005 0.000 0.991 86 S CB -0.211 62.980 63.200 -0.015 0.000 0.823 86 S HN 0.499 nan 8.310 nan 0.000 0.469 87 A N 1.349 124.174 122.820 0.009 0.000 1.930 87 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 87 A C 2.301 179.894 177.584 0.014 0.000 1.175 87 A CA 1.549 53.594 52.037 0.013 0.000 0.627 87 A CB -0.886 18.129 19.000 0.024 0.000 0.815 87 A HN 0.505 nan 8.150 nan 0.000 0.443 88 A N -0.195 122.636 122.820 0.019 0.000 1.969 88 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 88 A C 2.069 179.658 177.584 0.008 0.000 1.169 88 A CA 1.632 53.679 52.037 0.017 0.000 0.635 88 A CB -0.358 18.656 19.000 0.023 0.000 0.810 88 A HN 0.533 nan 8.150 nan 0.000 0.445 89 K N -0.328 120.075 120.400 0.004 0.000 2.057 89 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 89 K C 1.697 178.293 176.600 -0.006 0.000 1.049 89 K CA 1.199 57.484 56.287 -0.004 0.000 0.931 89 K CB -0.232 32.264 32.500 -0.006 0.000 0.714 89 K HN 0.411 nan 8.250 nan 0.000 0.440 90 A N 0.733 123.551 122.820 -0.003 0.000 2.327 90 A HA 0.092 4.412 4.320 -0.000 0.000 0.228 90 A C 0.325 177.909 177.584 -0.001 0.000 1.275 90 A CA -0.002 52.032 52.037 -0.004 0.000 0.875 90 A CB 0.143 19.141 19.000 -0.003 0.000 0.925 90 A HN 0.113 nan 8.150 nan 0.000 0.493 91 S N -1.688 114.013 115.700 0.001 0.000 2.564 91 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 91 S C 0.682 175.286 174.600 0.006 0.000 1.124 91 S CA 0.336 58.538 58.200 0.005 0.000 0.869 91 S CB 1.429 64.634 63.200 0.009 0.000 1.105 91 S HN 0.553 nan 8.310 nan 0.000 0.472 92 T N -0.813 113.747 114.554 0.009 0.000 3.054 92 T HA 0.260 4.610 4.350 -0.000 0.000 0.255 92 T C 0.071 174.783 174.700 0.020 0.000 1.035 92 T CA -0.145 61.964 62.100 0.015 0.000 0.941 92 T CB -0.129 68.751 68.868 0.019 0.000 1.026 92 T HN 0.477 nan 8.240 nan 0.000 0.533 93 D N 2.879 123.289 120.400 0.016 0.000 2.339 93 D HA 0.220 4.860 4.640 -0.000 0.000 0.256 93 D C -1.702 174.608 176.300 0.016 0.000 1.214 93 D CA -2.238 51.771 54.000 0.016 0.000 0.877 93 D CB 1.919 42.726 40.800 0.012 0.000 1.111 93 D HN 0.008 nan 8.370 nan 0.000 0.478 94 P HA -0.141 nan 4.420 nan 0.000 0.218 94 P C 0.914 178.221 177.300 0.011 0.000 1.146 94 P CA 1.164 64.274 63.100 0.017 0.000 0.813 94 P CB 0.243 31.953 31.700 0.017 0.000 0.778 95 A N -0.398 122.427 122.820 0.008 0.000 1.972 95 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 95 A C 2.240 179.827 177.584 0.005 0.000 1.169 95 A CA 2.427 54.466 52.037 0.003 0.000 0.635 95 A CB -1.892 17.109 19.000 0.002 0.000 0.810 95 A HN 0.351 nan 8.150 nan 0.000 0.446 96 T N -2.912 111.649 114.554 0.013 0.000 2.857 96 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 96 T C 1.911 176.627 174.700 0.026 0.000 1.048 96 T CA 1.487 63.599 62.100 0.021 0.000 1.139 96 T CB -0.852 68.029 68.868 0.022 0.000 0.874 96 T HN 0.382 nan 8.240 nan 0.000 0.455 97 G N 0.863 109.676 108.800 0.022 0.000 2.408 97 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 97 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 97 G C 1.651 176.563 174.900 0.021 0.000 1.150 97 G CA 0.892 46.007 45.100 0.025 0.000 0.776 97 G HN 0.531 nan 8.290 nan 0.000 0.542 98 Q N 0.578 120.383 119.800 0.008 0.000 2.119 98 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 98 Q C 2.344 178.328 176.000 -0.026 0.000 0.972 98 Q CA 1.671 57.470 55.803 -0.007 0.000 0.847 98 Q CB -0.295 28.435 28.738 -0.014 0.000 0.903 98 Q HN 0.538 nan 8.270 nan 0.000 0.433 99 K N -0.855 119.529 120.400 -0.026 0.000 2.057 99 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 99 K C 1.832 178.423 176.600 -0.015 0.000 1.049 99 K CA 1.214 57.457 56.287 -0.072 0.000 0.931 99 K CB -0.261 32.228 32.500 -0.018 0.000 0.714 99 K HN 0.253 nan 8.250 nan 0.000 0.440 100 A N 1.187 124.057 122.820 0.083 0.000 1.898 100 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 100 A C 2.091 179.743 177.584 0.113 0.000 1.181 100 A CA 1.206 53.335 52.037 0.154 0.000 0.620 100 A CB -0.587 18.475 19.000 0.103 0.000 0.819 100 A HN 0.314 nan 8.150 nan 0.000 0.442 101 L N -0.383 120.870 121.223 0.051 0.000 2.083 101 L HA -0.199 4.140 4.340 -0.000 0.000 0.209 101 L C 1.993 178.875 176.870 0.021 0.000 1.083 101 L CA 1.376 56.237 54.840 0.036 0.000 0.752 101 L CB -0.594 41.476 42.059 0.018 0.000 0.899 101 L HN 0.332 nan 8.230 nan 0.000 0.433 102 D N -0.894 119.484 120.400 -0.037 0.000 2.144 102 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 102 D C 2.070 178.337 176.300 -0.054 0.000 0.978 102 D CA 1.373 55.319 54.000 -0.090 0.000 0.833 102 D CB -0.168 40.511 40.800 -0.201 0.000 0.961 102 D HN 0.274 nan 8.370 nan 0.000 0.470 103 Y N 0.977 121.287 120.300 0.016 0.000 2.200 103 Y HA -0.014 4.536 4.550 -0.000 0.000 0.290 103 Y C 2.440 178.353 175.900 0.022 0.000 1.137 103 Y CA 0.230 58.340 58.100 0.017 0.000 1.163 103 Y CB -0.522 37.945 38.460 0.012 0.000 0.988 103 Y HN -0.039 nan 8.280 nan 0.000 0.518 104 I N -0.658 120.022 120.570 0.183 0.000 2.286 104 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 104 I C 2.499 178.671 176.117 0.091 0.000 1.115 104 I CA 1.161 62.529 61.300 0.114 0.000 1.392 104 I CB -0.544 37.504 38.000 0.080 0.000 1.065 104 I HN 0.166 nan 8.210 nan 0.000 0.418 105 A N 0.089 122.957 122.820 0.079 0.000 1.933 105 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 105 A C 2.258 179.891 177.584 0.083 0.000 1.175 105 A CA 1.432 53.511 52.037 0.070 0.000 0.628 105 A CB -0.492 18.533 19.000 0.043 0.000 0.814 105 A HN 0.456 nan 8.150 nan 0.000 0.444 106 Q N -0.667 119.186 119.800 0.088 0.000 2.119 106 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 106 Q C 1.981 178.023 176.000 0.070 0.000 0.972 106 Q CA 1.356 57.209 55.803 0.083 0.000 0.847 106 Q CB -0.246 28.558 28.738 0.111 0.000 0.903 106 Q HN 0.750 nan 8.270 nan 0.000 0.433 107 I N 0.545 121.169 120.570 0.091 0.000 2.315 107 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 107 I C 1.939 178.137 176.117 0.134 0.000 1.117 107 I CA 1.189 62.548 61.300 0.097 0.000 1.404 107 I CB -0.192 37.882 38.000 0.124 0.000 1.071 107 I HN 0.203 nan 8.210 nan 0.000 0.419 108 D N 1.166 121.638 120.400 0.120 0.000 2.123 108 D HA -0.265 4.375 4.640 -0.000 0.000 0.196 108 D C 2.217 178.682 176.300 0.275 0.000 0.992 108 D CA 1.467 55.569 54.000 0.169 0.000 0.833 108 D CB 0.023 40.929 40.800 0.176 0.000 0.954 108 D HN 0.107 nan 8.370 nan 0.000 0.455 109 K N 0.012 120.527 120.400 0.191 0.000 2.032 109 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 109 K C 2.214 178.874 176.600 0.100 0.000 1.048 109 K CA 1.315 57.705 56.287 0.171 0.000 0.927 109 K CB -0.205 32.354 32.500 0.098 0.000 0.712 109 K HN 0.245 nan 8.250 nan 0.000 0.441 110 I N 0.539 121.093 120.570 -0.027 0.000 2.226 110 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 110 I C 2.244 178.310 176.117 -0.084 0.000 1.100 110 I CA 0.924 62.060 61.300 -0.273 0.000 1.374 110 I CB -0.326 37.350 38.000 -0.539 0.000 1.057 110 I HN 0.189 nan 8.210 nan 0.000 0.413 111 F N 1.159 121.071 119.950 -0.063 0.000 2.043 111 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 111 F C 2.094 177.679 175.800 -0.359 0.000 1.121 111 F CA 1.750 59.612 58.000 -0.230 0.000 1.199 111 F CB -0.664 38.023 39.000 -0.521 0.000 0.968 111 F HN -0.009 nan 8.300 nan 0.000 0.478 112 W N 0.917 122.180 121.300 -0.062 0.000 2.392 112 W HA -0.089 4.571 4.660 0.000 0.000 0.279 112 W C 2.382 178.813 176.519 -0.146 0.000 1.225 112 W CA 1.228 58.480 57.345 -0.155 0.000 1.233 112 W CB -0.429 29.046 29.460 0.024 0.000 1.122 112 W HN 0.103 nan 8.180 nan 0.000 0.561 113 E N -0.606 119.646 120.200 0.088 0.000 2.150 113 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 113 E C 2.174 178.789 176.600 0.026 0.000 0.985 113 E CA 1.792 58.245 56.400 0.088 0.000 0.814 113 E CB -0.372 29.409 29.700 0.135 0.000 0.752 113 E HN 0.287 nan 8.360 nan 0.000 0.466 114 T N -0.804 113.687 114.554 -0.106 0.000 3.055 114 T HA 0.023 4.372 4.350 -0.000 0.000 0.265 114 T C 1.623 176.214 174.700 -0.181 0.000 1.111 114 T CA 0.351 62.341 62.100 -0.184 0.000 1.118 114 T CB 0.121 68.691 68.868 -0.496 0.000 0.909 114 T HN -0.111 nan 8.240 nan 0.000 0.501 115 K N 1.194 121.448 120.400 -0.244 0.000 2.366 115 K HA 0.169 4.489 4.320 -0.000 0.000 0.198 115 K C 0.642 177.235 176.600 -0.012 0.000 1.044 115 K CA 0.372 56.556 56.287 -0.171 0.000 0.973 115 K CB 0.084 32.429 32.500 -0.257 0.000 0.767 115 K HN 0.493 nan 8.250 nan 0.000 0.475 116 K N 1.244 121.655 120.400 0.018 0.000 2.298 116 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 116 K C 0.287 176.912 176.600 0.041 0.000 1.032 116 K CA -0.029 56.286 56.287 0.047 0.000 0.958 116 K CB 0.915 33.452 32.500 0.061 0.000 0.978 116 K HN 0.086 nan 8.250 nan 0.000 0.472 117 A N 0.000 122.843 122.820 0.038 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.056 52.037 0.032 0.000 0.836 117 A CB 0.000 19.017 19.000 0.028 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486