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 3l5u_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFAL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.355 177.300 0.091 0.000 1.155 1 P CA 0.000 63.116 63.100 0.026 0.000 0.800 1 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 2 M N 1.190 120.885 119.600 0.157 0.000 2.149 2 M HA 0.595 5.070 4.480 -0.009 0.000 0.342 2 M C -1.777 174.701 176.300 0.296 0.000 1.068 2 M CA -0.669 54.744 55.300 0.187 0.000 0.991 2 M CB 0.910 33.589 32.600 0.131 0.000 1.596 2 M HN 0.380 nan 8.290 nan 0.000 0.439 3 F N 7.048 127.045 119.950 0.078 0.000 2.493 3 F HA 0.622 5.142 4.527 -0.013 0.000 0.329 3 F C -1.568 174.280 175.800 0.080 0.000 1.126 3 F CA -1.101 56.936 58.000 0.062 0.000 0.937 3 F CB 1.029 40.029 39.000 -0.001 0.000 1.146 3 F HN 0.374 nan 8.300 nan 0.000 0.442 4 I N 7.145 127.401 120.570 -0.524 0.000 2.465 4 I HA 0.451 4.616 4.170 -0.009 0.000 0.291 4 I C -0.874 174.800 176.117 -0.738 0.000 1.014 4 I CA -1.044 59.972 61.300 -0.473 0.000 1.093 4 I CB 1.425 39.311 38.000 -0.190 0.000 1.267 4 I HN 0.248 nan 8.210 nan 0.000 0.431 5 V N 6.364 125.942 119.914 -0.560 0.000 2.444 5 V HA 0.438 4.553 4.120 -0.009 0.000 0.294 5 V C -0.087 175.877 176.094 -0.217 0.000 1.022 5 V CA -0.758 61.330 62.300 -0.354 0.000 0.850 5 V CB 1.846 33.564 31.823 -0.175 0.000 0.992 5 V HN 0.662 nan 8.190 nan 0.000 0.426 6 N N 2.569 121.183 118.700 -0.144 0.000 2.372 6 N HA 0.597 5.331 4.740 -0.009 0.000 0.291 6 N C -0.618 174.871 175.510 -0.035 0.000 1.024 6 N CA -0.226 52.768 53.050 -0.094 0.000 0.873 6 N CB 2.501 40.943 38.487 -0.074 0.000 1.206 6 N HN 0.672 nan 8.380 nan 0.000 0.486 7 T N 0.015 114.552 114.554 -0.027 0.000 2.894 7 T HA 0.180 4.525 4.350 -0.009 0.000 0.309 7 T C 0.166 174.859 174.700 -0.011 0.000 1.208 7 T CA -0.706 61.386 62.100 -0.012 0.000 1.016 7 T CB 0.793 69.650 68.868 -0.018 0.000 1.192 7 T HN 0.577 nan 8.240 nan 0.000 0.491 8 N N 2.150 120.846 118.700 -0.006 0.000 2.398 8 N HA 0.066 4.800 4.740 -0.009 0.000 0.188 8 N C 0.423 175.922 175.510 -0.018 0.000 1.122 8 N CA -0.026 53.020 53.050 -0.007 0.000 0.866 8 N CB -0.328 38.161 38.487 0.003 0.000 0.970 8 N HN 0.320 nan 8.380 nan 0.000 0.462 9 V N 2.211 122.107 119.914 -0.029 0.000 2.763 9 V HA 0.114 4.229 4.120 -0.009 0.000 0.306 9 V C -1.912 174.160 176.094 -0.037 0.000 1.059 9 V CA -0.989 61.286 62.300 -0.041 0.000 1.138 9 V CB 0.445 32.230 31.823 -0.065 0.000 0.940 9 V HN 0.141 nan 8.190 nan 0.000 0.489 10 P HA 0.113 nan 4.420 nan 0.000 0.269 10 P C 0.661 177.943 177.300 -0.031 0.000 1.215 10 P CA -0.195 62.889 63.100 -0.027 0.000 0.780 10 P CB 0.491 32.177 31.700 -0.024 0.000 0.898 11 R N 2.854 123.344 120.500 -0.018 0.000 2.105 11 R HA -0.191 4.144 4.340 -0.009 0.000 0.239 11 R C 1.766 178.055 176.300 -0.018 0.000 1.135 11 R CA 1.965 58.058 56.100 -0.012 0.000 0.967 11 R CB -0.849 29.453 30.300 0.002 0.000 0.861 11 R HN 0.531 nan 8.270 nan 0.000 0.442 12 A N -0.192 122.617 122.820 -0.019 0.000 2.067 12 A HA -0.058 4.257 4.320 -0.009 0.000 0.219 12 A C 1.944 179.507 177.584 -0.034 0.000 1.158 12 A CA 1.580 53.606 52.037 -0.019 0.000 0.661 12 A CB -0.159 18.832 19.000 -0.015 0.000 0.801 12 A HN 0.394 nan 8.150 nan 0.000 0.452 13 S N -0.612 115.057 115.700 -0.050 0.000 2.603 13 S HA 0.127 4.591 4.470 -0.009 0.000 0.220 13 S C 0.412 174.939 174.600 -0.123 0.000 0.967 13 S CA -0.014 58.141 58.200 -0.075 0.000 0.920 13 S CB -0.051 63.104 63.200 -0.075 0.000 0.773 13 S HN 0.231 nan 8.310 nan 0.000 0.529 14 V N 5.398 125.242 119.914 -0.117 0.000 2.372 14 V HA 0.211 4.326 4.120 -0.009 0.000 0.261 14 V C -1.949 174.086 176.094 -0.098 0.000 1.055 14 V CA -1.986 60.207 62.300 -0.178 0.000 0.930 14 V CB 0.095 31.859 31.823 -0.097 0.000 1.031 14 V HN 0.207 nan 8.190 nan 0.000 0.479 15 P HA 0.141 nan 4.420 nan 0.000 0.269 15 P C -0.473 176.868 177.300 0.068 0.000 1.209 15 P CA -0.426 62.666 63.100 -0.013 0.000 0.776 15 P CB 0.672 32.368 31.700 -0.007 0.000 0.876 16 D N 0.880 121.316 120.400 0.060 0.000 2.488 16 D HA 0.246 4.881 4.640 -0.009 0.000 0.238 16 D C 1.631 177.994 176.300 0.105 0.000 1.138 16 D CA 1.628 55.674 54.000 0.076 0.000 0.873 16 D CB -0.090 40.741 40.800 0.050 0.000 1.183 16 D HN 0.713 nan 8.370 nan 0.000 0.458 17 G N 1.670 110.540 108.800 0.117 0.000 2.175 17 G HA2 -0.360 3.595 3.960 -0.009 0.000 0.244 17 G HA3 -0.360 3.595 3.960 -0.009 0.000 0.244 17 G C 0.836 175.832 174.900 0.160 0.000 0.982 17 G CA 0.203 45.370 45.100 0.110 0.000 0.641 17 G HN 0.465 nan 8.290 nan 0.000 0.527 18 F N 1.178 121.150 119.950 0.038 0.000 2.134 18 F HA 0.158 4.679 4.527 -0.010 0.000 0.299 18 F C 2.518 178.355 175.800 0.062 0.000 1.097 18 F CA 2.073 60.102 58.000 0.048 0.000 1.264 18 F CB -0.356 38.673 39.000 0.049 0.000 1.001 18 F HN 0.211 nan 8.300 nan 0.000 0.479 19 L N -0.997 120.246 121.223 0.035 0.000 2.046 19 L HA -0.235 4.100 4.340 -0.009 0.000 0.208 19 L C 2.541 179.373 176.870 -0.063 0.000 1.077 19 L CA 1.459 56.268 54.840 -0.052 0.000 0.747 19 L CB -1.032 41.054 42.059 0.045 0.000 0.896 19 L HN 0.056 nan 8.230 nan 0.000 0.432 20 S N -0.546 115.146 115.700 -0.013 0.000 2.368 20 S HA -0.236 4.229 4.470 -0.009 0.000 0.225 20 S C 1.898 176.475 174.600 -0.038 0.000 1.030 20 S CA 1.479 59.673 58.200 -0.011 0.000 0.999 20 S CB -0.144 63.065 63.200 0.015 0.000 0.844 20 S HN 0.431 nan 8.310 nan 0.000 0.459 21 E N 0.941 121.111 120.200 -0.049 0.000 2.077 21 E HA -0.118 4.226 4.350 -0.009 0.000 0.193 21 E C 1.991 178.515 176.600 -0.127 0.000 0.989 21 E CA 0.854 57.219 56.400 -0.059 0.000 0.800 21 E CB -0.157 29.537 29.700 -0.010 0.000 0.746 21 E HN 0.411 nan 8.360 nan 0.000 0.452 22 L N 0.400 121.478 121.223 -0.243 0.000 2.012 22 L HA -0.196 4.139 4.340 -0.009 0.000 0.210 22 L C 2.671 179.462 176.870 -0.133 0.000 1.073 22 L CA 1.706 56.401 54.840 -0.241 0.000 0.748 22 L CB -0.647 41.235 42.059 -0.295 0.000 0.891 22 L HN 0.245 nan 8.230 nan 0.000 0.431 23 T N -1.202 113.300 114.554 -0.086 0.000 2.684 23 T HA -0.299 4.046 4.350 -0.009 0.000 0.267 23 T C 1.819 176.492 174.700 -0.045 0.000 1.036 23 T CA 1.644 63.718 62.100 -0.044 0.000 1.148 23 T CB -0.175 68.682 68.868 -0.018 0.000 0.863 23 T HN 0.358 nan 8.240 nan 0.000 0.436 24 Q N 0.143 119.917 119.800 -0.044 0.000 2.046 24 Q HA -0.139 4.196 4.340 -0.009 0.000 0.200 24 Q C 2.443 178.418 176.000 -0.042 0.000 0.975 24 Q CA 1.069 56.853 55.803 -0.032 0.000 0.836 24 Q CB 0.008 28.733 28.738 -0.021 0.000 0.896 24 Q HN 0.379 nan 8.270 nan 0.000 0.428 25 Q N 0.149 119.913 119.800 -0.060 0.000 2.119 25 Q HA -0.095 4.240 4.340 -0.009 0.000 0.201 25 Q C 2.218 178.170 176.000 -0.081 0.000 0.972 25 Q CA 0.933 56.699 55.803 -0.062 0.000 0.847 25 Q CB -0.089 28.605 28.738 -0.073 0.000 0.903 25 Q HN 0.453 nan 8.270 nan 0.000 0.433 26 L N 0.036 121.188 121.223 -0.119 0.000 2.056 26 L HA -0.138 4.197 4.340 -0.009 0.000 0.207 26 L C 2.463 179.275 176.870 -0.096 0.000 1.078 26 L CA 0.958 55.708 54.840 -0.150 0.000 0.749 26 L CB -0.612 41.339 42.059 -0.180 0.000 0.901 26 L HN 0.114 nan 8.230 nan 0.000 0.433 27 A N -0.360 122.423 122.820 -0.061 0.000 1.865 27 A HA -0.322 3.993 4.320 -0.009 0.000 0.217 27 A C 2.251 179.818 177.584 -0.030 0.000 1.191 27 A CA 2.129 54.144 52.037 -0.036 0.000 0.623 27 A CB -0.696 18.295 19.000 -0.016 0.000 0.826 27 A HN 0.497 nan 8.150 nan 0.000 0.444 28 Q N -0.766 119.019 119.800 -0.024 0.000 2.124 28 Q HA -0.102 4.232 4.340 -0.009 0.000 0.202 28 Q C 2.123 178.122 176.000 -0.000 0.000 0.977 28 Q CA 1.538 57.334 55.803 -0.012 0.000 0.850 28 Q CB -0.326 28.406 28.738 -0.011 0.000 0.901 28 Q HN 0.610 nan 8.270 nan 0.000 0.429 29 A N 0.057 122.880 122.820 0.004 0.000 2.015 29 A HA -0.116 4.199 4.320 -0.009 0.000 0.219 29 A C 2.025 179.675 177.584 0.109 0.000 1.163 29 A CA 1.712 53.786 52.037 0.063 0.000 0.646 29 A CB -0.470 18.578 19.000 0.080 0.000 0.806 29 A HN 0.605 nan 8.150 nan 0.000 0.448 30 T N -5.063 109.513 114.554 0.037 0.000 3.023 30 T HA 0.413 4.758 4.350 -0.009 0.000 0.253 30 T C 1.212 175.908 174.700 -0.006 0.000 1.038 30 T CA 0.993 63.116 62.100 0.038 0.000 0.962 30 T CB 0.063 68.903 68.868 -0.046 0.000 1.018 30 T HN 1.659 nan 8.240 nan 0.000 0.521 31 G N 1.753 110.545 108.800 -0.015 0.000 2.295 31 G HA2 -0.231 3.724 3.960 -0.009 0.000 0.287 31 G HA3 -0.231 3.724 3.960 -0.009 0.000 0.287 31 G C -0.293 174.573 174.900 -0.056 0.000 1.055 31 G CA 0.220 45.303 45.100 -0.029 0.000 0.922 31 G HN 0.699 nan 8.290 nan 0.000 0.503 32 K N -0.247 120.116 120.400 -0.062 0.000 2.385 32 K HA 0.542 4.857 4.320 -0.009 0.000 0.248 32 K C -2.732 173.853 176.600 -0.025 0.000 0.955 32 K CA -2.320 53.910 56.287 -0.095 0.000 0.816 32 K CB 2.301 34.707 32.500 -0.157 0.000 1.250 32 K HN -0.063 nan 8.250 nan 0.000 0.434 33 P HA 0.018 nan 4.420 nan 0.000 0.268 33 P C -2.032 175.348 177.300 0.134 0.000 1.204 33 P CA -1.083 62.084 63.100 0.113 0.000 0.768 33 P CB 0.195 32.027 31.700 0.221 0.000 0.842 34 P HA -0.158 nan 4.420 nan 0.000 0.222 34 P C 1.007 178.334 177.300 0.045 0.000 1.147 34 P CA 1.321 64.449 63.100 0.047 0.000 0.790 34 P CB 0.154 31.867 31.700 0.022 0.000 0.780 35 Q N -1.229 118.590 119.800 0.032 0.000 2.291 35 Q HA -0.139 4.195 4.340 -0.009 0.000 0.206 35 Q C 1.601 177.509 176.000 -0.153 0.000 0.976 35 Q CA 1.356 57.118 55.803 -0.068 0.000 0.875 35 Q CB -0.882 27.773 28.738 -0.138 0.000 0.927 35 Q HN 0.424 nan 8.270 nan 0.000 0.450 36 Y N -0.643 119.610 120.300 -0.078 0.000 2.523 36 Y HA 0.046 4.590 4.550 -0.009 0.000 0.279 36 Y C 0.245 176.102 175.900 -0.072 0.000 1.139 36 Y CA -0.333 57.696 58.100 -0.118 0.000 1.296 36 Y CB 0.614 38.974 38.460 -0.167 0.000 1.045 36 Y HN 0.011 nan 8.280 nan 0.000 0.538 37 I N 0.950 121.572 120.570 0.088 0.000 2.371 37 I HA 0.344 4.509 4.170 -0.009 0.000 0.290 37 I C 0.294 176.445 176.117 0.057 0.000 1.028 37 I CA -0.948 60.389 61.300 0.061 0.000 1.345 37 I CB 0.297 38.318 38.000 0.034 0.000 1.407 37 I HN -0.088 nan 8.210 nan 0.000 0.501 38 A N 7.164 130.029 122.820 0.075 0.000 2.342 38 A HA 0.812 5.127 4.320 -0.009 0.000 0.323 38 A C -0.445 177.205 177.584 0.110 0.000 1.125 38 A CA -0.498 51.586 52.037 0.078 0.000 0.785 38 A CB 1.598 20.643 19.000 0.075 0.000 1.221 38 A HN 0.606 nan 8.150 nan 0.000 0.463 39 V N 0.124 120.099 119.914 0.102 0.000 2.876 39 V HA 0.778 4.893 4.120 -0.009 0.000 0.312 39 V C -0.669 175.518 176.094 0.156 0.000 1.085 39 V CA -0.534 61.849 62.300 0.139 0.000 0.945 39 V CB 1.585 33.474 31.823 0.110 0.000 1.017 39 V HN 1.080 nan 8.190 nan 0.000 0.428 40 H N 1.830 120.897 119.070 -0.004 0.000 3.096 40 H HA 0.733 5.285 4.556 -0.007 0.000 0.335 40 H C -2.169 173.138 175.328 -0.036 0.000 0.990 40 H CA -0.543 55.496 56.048 -0.016 0.000 1.393 40 H CB 2.252 31.997 29.762 -0.029 0.000 1.742 40 H HN 0.717 nan 8.280 nan 0.000 0.501 41 V N 6.068 126.065 119.914 0.139 0.000 2.448 41 V HA 0.280 4.395 4.120 -0.009 0.000 0.295 41 V C -0.383 175.703 176.094 -0.014 0.000 1.025 41 V CA -0.722 61.596 62.300 0.031 0.000 0.859 41 V CB 1.717 33.662 31.823 0.203 0.000 0.988 41 V HN 0.526 nan 8.190 nan 0.000 0.431 42 V N 7.283 127.127 119.914 -0.117 0.000 2.305 42 V HA 0.389 4.504 4.120 -0.009 0.000 0.275 42 V C -2.159 173.912 176.094 -0.039 0.000 1.020 42 V CA -1.365 60.886 62.300 -0.083 0.000 0.811 42 V CB 1.459 33.181 31.823 -0.168 0.000 1.031 42 V HN 0.715 nan 8.190 nan 0.000 0.439 43 P HA 0.360 nan 4.420 nan 0.000 0.282 43 P C -0.216 177.080 177.300 -0.008 0.000 1.287 43 P CA -0.044 63.049 63.100 -0.012 0.000 0.792 43 P CB 0.754 32.449 31.700 -0.008 0.000 1.163 44 D N -2.882 117.512 120.400 -0.010 0.000 2.945 44 D HA -0.115 4.520 4.640 -0.009 0.000 0.225 44 D C -0.105 176.194 176.300 -0.002 0.000 1.158 44 D CA 1.049 55.045 54.000 -0.005 0.000 0.805 44 D CB -0.858 39.941 40.800 -0.001 0.000 1.098 44 D HN 0.393 nan 8.370 nan 0.000 0.426 45 Q N 0.033 119.831 119.800 -0.003 0.000 2.299 45 Q HA 0.381 4.716 4.340 -0.009 0.000 0.246 45 Q C 0.372 176.376 176.000 0.006 0.000 0.935 45 Q CA -0.633 55.171 55.803 0.001 0.000 0.887 45 Q CB 1.263 29.999 28.738 -0.003 0.000 1.223 45 Q HN 0.241 nan 8.270 nan 0.000 0.439 46 L N 4.662 125.891 121.223 0.009 0.000 2.334 46 L HA 0.308 4.643 4.340 -0.009 0.000 0.286 46 L C -0.630 176.251 176.870 0.019 0.000 1.108 46 L CA 0.508 55.355 54.840 0.012 0.000 0.875 46 L CB -0.489 41.576 42.059 0.010 0.000 1.246 46 L HN 0.612 nan 8.230 nan 0.000 0.439 47 M N 3.541 123.156 119.600 0.026 0.000 2.622 47 M HA 0.966 5.441 4.480 -0.009 0.000 0.276 47 M C -1.269 175.062 176.300 0.052 0.000 1.265 47 M CA -0.808 54.515 55.300 0.039 0.000 0.850 47 M CB 2.017 34.647 32.600 0.051 0.000 1.720 47 M HN 0.349 nan 8.290 nan 0.000 0.465 48 A N 1.171 124.029 122.820 0.064 0.000 2.475 48 A HA 0.899 5.214 4.320 -0.009 0.000 0.301 48 A C -2.214 175.443 177.584 0.122 0.000 1.059 48 A CA -0.506 51.580 52.037 0.081 0.000 0.710 48 A CB 1.756 20.784 19.000 0.047 0.000 1.288 48 A HN 0.800 nan 8.150 nan 0.000 0.408 49 F N 1.556 121.499 119.950 -0.013 0.000 2.499 49 F HA 0.548 5.068 4.527 -0.012 0.000 0.333 49 F C 1.021 176.807 175.800 -0.023 0.000 1.138 49 F CA 0.354 58.337 58.000 -0.029 0.000 0.945 49 F CB 1.863 40.813 39.000 -0.083 0.000 1.181 49 F HN 1.445 nan 8.300 nan 0.000 0.435 50 G N 3.230 112.057 108.800 0.045 0.000 2.225 50 G HA2 0.013 3.968 3.960 -0.009 0.000 0.267 50 G HA3 0.013 3.968 3.960 -0.009 0.000 0.267 50 G C 1.103 176.044 174.900 0.068 0.000 1.024 50 G CA 0.693 45.845 45.100 0.087 0.000 0.784 50 G HN 2.203 nan 8.290 nan 0.000 0.507 51 G N -2.119 106.710 108.800 0.048 0.000 2.176 51 G HA2 0.062 4.017 3.960 -0.009 0.000 0.253 51 G HA3 0.062 4.017 3.960 -0.009 0.000 0.253 51 G C 0.475 175.403 174.900 0.046 0.000 0.979 51 G CA 1.431 46.554 45.100 0.037 0.000 0.641 51 G HN 2.230 nan 8.290 nan 0.000 0.530 52 S N -0.476 115.266 115.700 0.070 0.000 2.532 52 S HA 0.703 5.168 4.470 -0.009 0.000 0.301 52 S C 1.048 175.684 174.600 0.060 0.000 1.083 52 S CA 0.731 58.965 58.200 0.057 0.000 1.025 52 S CB 1.731 64.963 63.200 0.053 0.000 1.056 52 S HN 1.344 nan 8.310 nan 0.000 0.494 53 S N 2.025 117.746 115.700 0.035 0.000 2.575 53 S HA 0.224 4.689 4.470 -0.009 0.000 0.237 53 S C 0.260 174.867 174.600 0.012 0.000 0.975 53 S CA -0.693 57.524 58.200 0.029 0.000 0.960 53 S CB -0.598 62.614 63.200 0.020 0.000 0.822 53 S HN 0.841 nan 8.310 nan 0.000 0.472 54 E N 1.519 121.721 120.200 0.003 0.000 2.425 54 E HA 0.223 4.568 4.350 -0.009 0.000 0.258 54 E C -2.706 173.874 176.600 -0.033 0.000 1.151 54 E CA -2.060 54.329 56.400 -0.019 0.000 0.958 54 E CB -0.831 28.850 29.700 -0.031 0.000 0.968 54 E HN 0.123 nan 8.360 nan 0.000 0.451 55 P HA -0.079 nan 4.420 nan 0.000 0.262 55 P C -0.550 176.696 177.300 -0.091 0.000 1.182 55 P CA 0.134 63.200 63.100 -0.058 0.000 0.761 55 P CB 0.230 31.892 31.700 -0.062 0.000 0.795 56 C N 1.248 120.506 119.300 -0.069 0.000 3.323 56 C HA 0.954 5.409 4.460 -0.009 0.000 0.324 56 C C -1.078 173.892 174.990 -0.033 0.000 1.428 56 C CA -1.080 57.876 59.018 -0.104 0.000 1.368 56 C CB 1.246 28.954 27.740 -0.052 0.000 1.731 56 C HN 0.643 nan 8.230 nan 0.000 0.455 57 A N 0.881 123.691 122.820 -0.016 0.000 2.455 57 A HA 0.816 5.131 4.320 -0.009 0.000 0.300 57 A C -1.431 176.216 177.584 0.105 0.000 1.040 57 A CA -0.463 51.596 52.037 0.037 0.000 0.697 57 A CB 0.952 19.972 19.000 0.033 0.000 1.265 57 A HN 1.061 nan 8.150 nan 0.000 0.407 58 L N 1.613 122.895 121.223 0.097 0.000 2.325 58 L HA 0.588 4.923 4.340 -0.009 0.000 0.281 58 L C -0.736 176.156 176.870 0.036 0.000 1.004 58 L CA -0.522 54.395 54.840 0.128 0.000 0.823 58 L CB 1.416 43.551 42.059 0.126 0.000 1.236 58 L HN 0.759 nan 8.230 nan 0.000 0.415 59 C N 1.048 120.372 119.300 0.039 0.000 2.848 59 C HA 0.857 5.311 4.460 -0.009 0.000 0.317 59 C C 0.142 175.109 174.990 -0.039 0.000 1.260 59 C CA -0.763 58.215 59.018 -0.067 0.000 1.656 59 C CB 2.056 29.793 27.740 -0.005 0.000 2.174 59 C HN 0.866 nan 8.230 nan 0.000 0.479 60 S N 0.574 116.235 115.700 -0.065 0.000 2.549 60 S HA 0.813 5.278 4.470 -0.009 0.000 0.280 60 S C -1.483 173.204 174.600 0.144 0.000 1.109 60 S CA -0.576 57.651 58.200 0.044 0.000 0.905 60 S CB 1.531 64.853 63.200 0.203 0.000 1.081 60 S HN 0.715 nan 8.310 nan 0.000 0.477 61 L N 2.455 123.731 121.223 0.088 0.000 2.372 61 L HA 0.613 4.947 4.340 -0.009 0.000 0.274 61 L C -1.586 175.391 176.870 0.178 0.000 0.988 61 L CA -0.178 54.798 54.840 0.227 0.000 0.833 61 L CB 1.164 43.328 42.059 0.174 0.000 1.236 61 L HN 0.947 nan 8.230 nan 0.000 0.410 62 H N 2.441 121.651 119.070 0.233 0.000 2.459 62 H HA 0.801 5.352 4.556 -0.008 0.000 0.332 62 H C -0.668 174.739 175.328 0.131 0.000 1.094 62 H CA -0.220 55.954 56.048 0.211 0.000 1.224 62 H CB 1.830 31.666 29.762 0.124 0.000 1.449 62 H HN 0.560 nan 8.280 nan 0.000 0.484 63 S N 2.213 118.047 115.700 0.223 0.000 2.537 63 S HA 0.405 4.870 4.470 -0.009 0.000 0.270 63 S C -0.919 173.730 174.600 0.081 0.000 1.142 63 S CA -0.789 57.475 58.200 0.107 0.000 0.870 63 S CB 0.738 63.975 63.200 0.061 0.000 1.112 63 S HN 0.561 nan 8.310 nan 0.000 0.466 64 I N 4.430 125.002 120.570 0.002 0.000 2.260 64 I HA 0.461 4.626 4.170 -0.009 0.000 0.297 64 I C 1.077 177.174 176.117 -0.032 0.000 1.143 64 I CA 0.554 61.843 61.300 -0.017 0.000 1.271 64 I CB -0.398 37.543 38.000 -0.098 0.000 1.461 64 I HN 0.985 nan 8.210 nan 0.000 0.530 65 G N 4.915 113.721 108.800 0.010 0.000 2.782 65 G HA2 -0.265 3.690 3.960 -0.009 0.000 0.228 65 G HA3 -0.265 3.690 3.960 -0.009 0.000 0.228 65 G C 0.241 175.155 174.900 0.023 0.000 1.372 65 G CA -0.222 44.881 45.100 0.005 0.000 0.862 65 G HN 0.712 nan 8.290 nan 0.000 0.547 66 K N -2.139 118.275 120.400 0.023 0.000 3.281 66 K HA -0.156 4.159 4.320 -0.009 0.000 0.295 66 K C 0.299 176.983 176.600 0.139 0.000 1.233 66 K CA 1.543 57.870 56.287 0.066 0.000 0.866 66 K CB -1.181 31.364 32.500 0.076 0.000 1.265 66 K HN 0.909 nan 8.250 nan 0.000 0.482 67 I N 0.249 120.867 120.570 0.079 0.000 2.433 67 I HA 0.721 4.886 4.170 -0.009 0.000 0.292 67 I C 0.880 176.979 176.117 -0.029 0.000 1.001 67 I CA 0.102 61.443 61.300 0.067 0.000 1.119 67 I CB 1.429 39.485 38.000 0.093 0.000 1.289 67 I HN 0.285 nan 8.210 nan 0.000 0.438 68 G N 3.003 111.735 108.800 -0.113 0.000 2.349 68 G HA2 0.402 4.356 3.960 -0.009 0.000 0.294 68 G HA3 0.402 4.356 3.960 -0.009 0.000 0.294 68 G C 0.381 175.171 174.900 -0.183 0.000 1.380 68 G CA -0.105 44.921 45.100 -0.123 0.000 0.811 68 G HN 0.706 nan 8.290 nan 0.000 0.519 69 G N 0.159 108.875 108.800 -0.139 0.000 2.545 69 G HA2 0.128 4.082 3.960 -0.009 0.000 0.217 69 G HA3 0.128 4.082 3.960 -0.009 0.000 0.217 69 G C 2.058 176.848 174.900 -0.182 0.000 1.218 69 G CA 2.818 47.834 45.100 -0.141 0.000 0.787 69 G HN 1.686 nan 8.290 nan 0.000 0.571 70 A N -0.062 122.654 122.820 -0.172 0.000 1.930 70 A HA -0.006 4.309 4.320 -0.009 0.000 0.217 70 A C 2.376 179.785 177.584 -0.291 0.000 1.175 70 A CA 1.919 53.844 52.037 -0.186 0.000 0.627 70 A CB -0.386 18.527 19.000 -0.144 0.000 0.815 70 A HN 0.502 nan 8.150 nan 0.000 0.443 71 Q N -0.208 119.372 119.800 -0.367 0.000 2.084 71 Q HA -0.168 4.167 4.340 -0.009 0.000 0.202 71 Q C 1.787 177.200 176.000 -0.978 0.000 0.978 71 Q CA 1.498 56.908 55.803 -0.654 0.000 0.844 71 Q CB -0.243 28.163 28.738 -0.553 0.000 0.898 71 Q HN 0.611 nan 8.270 nan 0.000 0.426 72 N N 0.604 118.892 118.700 -0.687 0.000 2.166 72 N HA -0.114 4.620 4.740 -0.009 0.000 0.186 72 N C 1.523 176.762 175.510 -0.451 0.000 1.019 72 N CA 1.054 53.651 53.050 -0.756 0.000 0.856 72 N CB -0.146 37.866 38.487 -0.792 0.000 0.993 72 N HN 0.190 nan 8.380 nan 0.000 0.426 73 R N -0.024 120.293 120.500 -0.306 0.000 2.096 73 R HA 0.001 4.336 4.340 -0.009 0.000 0.235 73 R C 2.247 178.470 176.300 -0.128 0.000 1.127 73 R CA 1.139 57.147 56.100 -0.153 0.000 0.968 73 R CB -0.360 29.867 30.300 -0.122 0.000 0.861 73 R HN 0.143 nan 8.270 nan 0.000 0.440 74 S N -0.213 115.350 115.700 -0.228 0.000 2.368 74 S HA -0.129 4.335 4.470 -0.009 0.000 0.224 74 S C 1.694 176.273 174.600 -0.036 0.000 1.029 74 S CA 0.983 59.085 58.200 -0.164 0.000 0.988 74 S CB -0.151 62.904 63.200 -0.243 0.000 0.838 74 S HN 0.279 nan 8.310 nan 0.000 0.462 75 Y N 2.003 122.267 120.300 -0.060 0.000 2.181 75 Y HA 0.007 4.550 4.550 -0.011 0.000 0.288 75 Y C 3.029 178.973 175.900 0.073 0.000 1.146 75 Y CA 0.765 58.864 58.100 -0.002 0.000 1.164 75 Y CB -1.257 37.231 38.460 0.047 0.000 0.982 75 Y HN 0.233 nan 8.280 nan 0.000 0.515 76 S N -0.256 115.601 115.700 0.263 0.000 2.368 76 S HA -0.189 4.275 4.470 -0.009 0.000 0.224 76 S C 2.078 176.759 174.600 0.135 0.000 1.029 76 S CA 1.376 59.723 58.200 0.244 0.000 0.988 76 S CB -0.201 63.131 63.200 0.221 0.000 0.838 76 S HN 0.427 nan 8.310 nan 0.000 0.462 77 K N 0.798 121.248 120.400 0.084 0.000 2.057 77 K HA -0.093 4.222 4.320 -0.009 0.000 0.207 77 K C 2.174 178.806 176.600 0.053 0.000 1.049 77 K CA 1.110 57.428 56.287 0.052 0.000 0.931 77 K CB -0.264 32.250 32.500 0.023 0.000 0.714 77 K HN 0.240 nan 8.250 nan 0.000 0.440 78 L N 1.409 122.669 121.223 0.061 0.000 1.994 78 L HA -0.131 4.203 4.340 -0.009 0.000 0.208 78 L C 1.958 178.846 176.870 0.030 0.000 1.071 78 L CA 1.602 56.467 54.840 0.042 0.000 0.745 78 L CB -0.364 41.722 42.059 0.046 0.000 0.892 78 L HN 0.213 nan 8.230 nan 0.000 0.431 79 L N -1.591 119.652 121.223 0.033 0.000 2.072 79 L HA -0.202 4.133 4.340 -0.009 0.000 0.205 79 L C 2.592 179.521 176.870 0.098 0.000 1.079 79 L CA 1.059 55.910 54.840 0.017 0.000 0.752 79 L CB -0.741 41.299 42.059 -0.033 0.000 0.906 79 L HN 0.367 nan 8.230 nan 0.000 0.436 80 C N 0.204 119.563 119.300 0.098 0.000 2.425 80 C HA -0.093 4.362 4.460 -0.009 0.000 0.277 80 C C 2.899 177.928 174.990 0.065 0.000 1.280 80 C CA 0.831 59.898 59.018 0.082 0.000 1.744 80 C CB -1.520 26.259 27.740 0.065 0.000 1.989 80 C HN 0.703 nan 8.230 nan 0.000 0.491 81 G N 0.405 109.240 108.800 0.059 0.000 2.421 81 G HA2 -0.180 3.774 3.960 -0.009 0.000 0.216 81 G HA3 -0.180 3.774 3.960 -0.009 0.000 0.216 81 G C 1.557 176.499 174.900 0.069 0.000 1.171 81 G CA 0.640 45.770 45.100 0.050 0.000 0.775 81 G HN 0.516 nan 8.290 nan 0.000 0.543 82 L N -0.137 121.143 121.223 0.094 0.000 2.083 82 L HA 0.026 4.361 4.340 -0.009 0.000 0.209 82 L C 2.896 179.891 176.870 0.207 0.000 1.083 82 L CA 0.505 55.440 54.840 0.157 0.000 0.752 82 L CB -0.288 41.868 42.059 0.162 0.000 0.899 82 L HN 0.187 nan 8.230 nan 0.000 0.433 83 L N -0.818 120.516 121.223 0.185 0.000 2.093 83 L HA -0.148 4.186 4.340 -0.009 0.000 0.208 83 L C 2.821 179.720 176.870 0.049 0.000 1.085 83 L CA 0.981 55.910 54.840 0.148 0.000 0.755 83 L CB -0.655 41.489 42.059 0.142 0.000 0.904 83 L HN 0.226 nan 8.230 nan 0.000 0.435 84 A N -0.201 122.642 122.820 0.039 0.000 1.898 84 A HA -0.240 4.074 4.320 -0.009 0.000 0.216 84 A C 2.274 179.860 177.584 0.004 0.000 1.181 84 A CA 1.795 53.836 52.037 0.006 0.000 0.620 84 A CB -0.414 18.588 19.000 0.004 0.000 0.819 84 A HN 0.452 nan 8.150 nan 0.000 0.442 85 E N -1.007 119.209 120.200 0.027 0.000 2.072 85 E HA -0.156 4.189 4.350 -0.009 0.000 0.190 85 E C 2.134 178.739 176.600 0.009 0.000 0.982 85 E CA 0.712 57.126 56.400 0.023 0.000 0.803 85 E CB 0.033 29.759 29.700 0.043 0.000 0.755 85 E HN 0.329 nan 8.360 nan 0.000 0.453 86 R N -0.166 120.342 120.500 0.014 0.000 2.128 86 R HA 0.133 4.467 4.340 -0.009 0.000 0.211 86 R C 2.084 178.279 176.300 -0.176 0.000 1.067 86 R CA 0.567 56.632 56.100 -0.059 0.000 1.010 86 R CB -0.092 30.198 30.300 -0.018 0.000 0.922 86 R HN 0.281 nan 8.270 nan 0.000 0.457 87 L N 0.183 121.306 121.223 -0.166 0.000 2.693 87 L HA 0.303 4.638 4.340 -0.009 0.000 0.235 87 L C 0.103 176.912 176.870 -0.101 0.000 1.127 87 L CA -0.149 54.582 54.840 -0.181 0.000 0.914 87 L CB 0.235 42.173 42.059 -0.201 0.000 1.193 87 L HN 0.065 nan 8.230 nan 0.000 0.502 88 R N 0.698 121.157 120.500 -0.069 0.000 3.651 88 R HA -0.146 4.189 4.340 -0.009 0.000 0.292 88 R C -0.281 175.985 176.300 -0.057 0.000 1.161 88 R CA 0.581 56.649 56.100 -0.053 0.000 0.787 88 R CB -2.192 28.077 30.300 -0.052 0.000 1.249 88 R HN 0.324 nan 8.270 nan 0.000 0.476 89 I N 0.619 121.155 120.570 -0.056 0.000 2.331 89 I HA 0.090 4.254 4.170 -0.009 0.000 0.292 89 I C 1.117 177.187 176.117 -0.078 0.000 0.998 89 I CA -0.224 61.033 61.300 -0.072 0.000 1.267 89 I CB 1.745 39.706 38.000 -0.066 0.000 1.386 89 I HN 0.008 nan 8.210 nan 0.000 0.476 90 S N 7.233 122.868 115.700 -0.108 0.000 2.533 90 S HA 0.169 4.634 4.470 -0.009 0.000 0.282 90 S C -1.464 173.052 174.600 -0.139 0.000 1.304 90 S CA -1.077 57.056 58.200 -0.112 0.000 1.063 90 S CB 0.861 63.985 63.200 -0.127 0.000 0.881 90 S HN 0.368 nan 8.310 nan 0.000 0.493 91 P HA -0.109 nan 4.420 nan 0.000 0.219 91 P C 0.571 177.793 177.300 -0.130 0.000 1.146 91 P CA 1.029 64.083 63.100 -0.077 0.000 0.808 91 P CB -0.059 31.624 31.700 -0.028 0.000 0.779 92 D N -1.509 118.793 120.400 -0.163 0.000 2.336 92 D HA -0.069 4.566 4.640 -0.009 0.000 0.229 92 D C 0.900 176.901 176.300 -0.499 0.000 1.061 92 D CA 0.323 54.202 54.000 -0.201 0.000 0.875 92 D CB -0.544 40.190 40.800 -0.110 0.000 0.904 92 D HN 0.167 nan 8.370 nan 0.000 0.525 93 R N -0.016 120.082 120.500 -0.669 0.000 2.700 93 R HA 0.319 4.654 4.340 -0.009 0.000 0.399 93 R C -0.871 174.836 176.300 -0.988 0.000 1.115 93 R CA -0.267 55.008 56.100 -1.377 0.000 1.058 93 R CB 1.494 31.278 30.300 -0.861 0.000 1.389 93 R HN -0.008 nan 8.270 nan 0.000 0.582 94 V N 1.326 120.917 119.914 -0.538 0.000 2.487 94 V HA 0.383 4.497 4.120 -0.009 0.000 0.298 94 V C -0.996 175.117 176.094 0.032 0.000 1.028 94 V CA -0.870 61.339 62.300 -0.151 0.000 0.860 94 V CB 1.683 33.488 31.823 -0.030 0.000 0.991 94 V HN 0.086 nan 8.190 nan 0.000 0.427 95 Y N 4.425 124.869 120.300 0.239 0.000 2.377 95 Y HA 0.686 5.242 4.550 0.010 0.000 0.339 95 Y C 0.048 175.992 175.900 0.073 0.000 1.011 95 Y CA -1.533 56.673 58.100 0.177 0.000 1.093 95 Y CB 1.866 40.429 38.460 0.172 0.000 1.201 95 Y HN 0.444 nan 8.280 nan 0.000 0.455 96 I N 4.056 124.740 120.570 0.189 0.000 2.439 96 I HA 0.305 4.470 4.170 -0.009 0.000 0.285 96 I C -0.762 175.195 176.117 -0.267 0.000 1.021 96 I CA -0.822 60.438 61.300 -0.067 0.000 1.091 96 I CB 1.283 39.182 38.000 -0.169 0.000 1.242 96 I HN 0.483 nan 8.210 nan 0.000 0.439 97 N N 5.913 124.450 118.700 -0.272 0.000 2.419 97 N HA 0.302 5.036 4.740 -0.009 0.000 0.264 97 N C -1.169 173.986 175.510 -0.591 0.000 1.031 97 N CA -0.219 52.605 53.050 -0.377 0.000 0.951 97 N CB 0.942 39.281 38.487 -0.246 0.000 1.101 97 N HN 0.340 nan 8.380 nan 0.000 0.488 98 Y N 1.800 121.878 120.300 -0.371 0.000 2.323 98 Y HA 0.332 4.875 4.550 -0.012 0.000 0.331 98 Y C -0.388 175.197 175.900 -0.526 0.000 1.092 98 Y CA -0.450 57.484 58.100 -0.276 0.000 1.150 98 Y CB 0.857 39.268 38.460 -0.082 0.000 1.200 98 Y HN 0.371 nan 8.280 nan 0.000 0.472 99 Y N 1.276 121.571 120.300 -0.008 0.000 2.338 99 Y HA 0.233 4.778 4.550 -0.008 0.000 0.333 99 Y C -0.533 175.400 175.900 0.057 0.000 0.968 99 Y CA -1.410 56.668 58.100 -0.036 0.000 1.123 99 Y CB 1.449 39.779 38.460 -0.217 0.000 1.165 99 Y HN 0.491 nan 8.280 nan 0.000 0.452 100 D N 4.322 124.841 120.400 0.198 0.000 2.380 100 D HA 0.217 4.851 4.640 -0.009 0.000 0.230 100 D C -0.587 175.809 176.300 0.160 0.000 1.154 100 D CA -0.160 53.930 54.000 0.150 0.000 0.859 100 D CB 0.569 41.425 40.800 0.093 0.000 1.045 100 D HN 0.330 nan 8.370 nan 0.000 0.495 101 M N 2.470 122.169 119.600 0.165 0.000 2.277 101 M HA 0.228 4.702 4.480 -0.009 0.000 0.350 101 M C 0.354 176.718 176.300 0.107 0.000 1.180 101 M CA -0.702 54.690 55.300 0.154 0.000 1.103 101 M CB 0.641 33.345 32.600 0.175 0.000 1.577 101 M HN 0.270 nan 8.290 nan 0.000 0.459 102 N N 0.636 119.396 118.700 0.100 0.000 2.514 102 N HA 0.345 5.080 4.740 -0.009 0.000 0.277 102 N C 0.898 176.472 175.510 0.107 0.000 1.126 102 N CA 0.111 53.212 53.050 0.085 0.000 0.978 102 N CB 1.194 39.726 38.487 0.076 0.000 1.106 102 N HN 0.719 nan 8.380 nan 0.000 0.461 103 A N 3.190 126.073 122.820 0.106 0.000 2.032 103 A HA -0.154 4.161 4.320 -0.009 0.000 0.221 103 A C 1.969 179.671 177.584 0.195 0.000 1.165 103 A CA 1.931 54.070 52.037 0.171 0.000 0.645 103 A CB -1.045 18.048 19.000 0.154 0.000 0.807 103 A HN 0.782 nan 8.150 nan 0.000 0.453 104 A N -0.433 122.465 122.820 0.130 0.000 2.119 104 A HA -0.053 4.261 4.320 -0.009 0.000 0.217 104 A C 1.436 179.076 177.584 0.094 0.000 1.153 104 A CA 1.189 53.289 52.037 0.104 0.000 0.692 104 A CB -0.535 18.510 19.000 0.075 0.000 0.799 104 A HN 0.707 nan 8.150 nan 0.000 0.458 105 N N -0.799 117.964 118.700 0.105 0.000 2.238 105 N HA 0.262 4.996 4.740 -0.009 0.000 0.222 105 N C -1.115 174.457 175.510 0.104 0.000 1.133 105 N CA -0.168 52.934 53.050 0.087 0.000 0.854 105 N CB 1.153 39.687 38.487 0.079 0.000 1.041 105 N HN 0.133 nan 8.380 nan 0.000 0.510 106 V N 0.917 120.925 119.914 0.157 0.000 2.407 106 V HA 0.495 4.610 4.120 -0.009 0.000 0.291 106 V C 0.485 176.674 176.094 0.158 0.000 1.018 106 V CA -0.978 61.443 62.300 0.201 0.000 0.842 106 V CB 1.346 33.382 31.823 0.355 0.000 0.996 106 V HN 0.122 nan 8.190 nan 0.000 0.426 107 G N 3.218 112.071 108.800 0.089 0.000 2.395 107 G HA2 0.543 4.497 3.960 -0.009 0.000 0.283 107 G HA3 0.543 4.497 3.960 -0.009 0.000 0.283 107 G C -1.485 173.455 174.900 0.068 0.000 1.178 107 G CA -0.331 44.785 45.100 0.027 0.000 0.837 107 G HN 0.827 nan 8.290 nan 0.000 0.518 108 W N 2.208 123.343 121.300 -0.274 0.000 3.571 108 W HA 0.400 5.054 4.660 -0.009 0.000 0.294 108 W C -0.083 176.287 176.519 -0.248 0.000 1.257 108 W CA -0.849 56.328 57.345 -0.280 0.000 1.206 108 W CB 0.599 29.771 29.460 -0.480 0.000 1.325 108 W HN 0.805 nan 8.180 nan 0.000 0.546 109 N N 5.206 123.265 118.700 -1.069 0.000 2.714 109 N HA -0.305 4.429 4.740 -0.009 0.000 0.253 109 N C 0.195 175.365 175.510 -0.567 0.000 1.024 109 N CA 1.388 53.771 53.050 -1.112 0.000 0.726 109 N CB -0.693 36.554 38.487 -2.066 0.000 0.908 109 N HN 0.778 nan 8.380 nan 0.000 0.542 110 N N -1.891 116.597 118.700 -0.354 0.000 2.936 110 N HA -0.181 4.554 4.740 -0.009 0.000 0.236 110 N C -0.260 175.150 175.510 -0.168 0.000 0.930 110 N CA 1.530 54.449 53.050 -0.219 0.000 0.966 110 N CB -1.133 37.233 38.487 -0.202 0.000 1.090 110 N HN 0.611 nan 8.380 nan 0.000 0.592 111 S N -1.792 113.798 115.700 -0.183 0.000 3.359 111 S HA 0.750 5.215 4.470 -0.009 0.000 0.323 111 S C -0.371 174.171 174.600 -0.098 0.000 1.143 111 S CA 0.404 58.537 58.200 -0.113 0.000 0.989 111 S CB 1.376 64.520 63.200 -0.093 0.000 1.375 111 S HN 0.366 nan 8.310 nan 0.000 0.728 112 T N -1.044 113.471 114.554 -0.065 0.000 2.773 112 T HA 0.632 4.977 4.350 -0.009 0.000 0.278 112 T C -0.196 174.459 174.700 -0.075 0.000 1.011 112 T CA -0.397 61.666 62.100 -0.061 0.000 1.014 112 T CB 0.336 69.224 68.868 0.033 0.000 1.293 112 T HN 0.304 nan 8.240 nan 0.000 0.554 113 F N 0.911 120.950 119.950 0.148 0.000 2.797 113 F HA 0.503 5.025 4.527 -0.009 0.000 0.302 113 F C 1.586 177.440 175.800 0.090 0.000 1.130 113 F CA -0.396 57.682 58.000 0.130 0.000 1.387 113 F CB -0.314 38.742 39.000 0.093 0.000 1.107 113 F HN 0.734 nan 8.300 nan 0.000 0.577 114 A N 1.589 124.531 122.820 0.203 0.000 2.294 114 A HA 0.636 4.951 4.320 -0.009 0.000 0.316 114 A C -0.234 177.411 177.584 0.101 0.000 1.359 114 A CA -0.291 51.828 52.037 0.136 0.000 0.956 114 A CB -0.246 18.816 19.000 0.103 0.000 1.155 114 A HN 0.254 nan 8.150 nan 0.000 0.544 115 L N 0.000 121.284 121.223 0.102 0.000 2.949 115 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 115 L CA 0.000 54.887 54.840 0.079 0.000 0.813 115 L CB 0.000 42.116 42.059 0.095 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502