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 1mff_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPEGFLS ELTQQLAQAT GKPAQYIAVH VVPDQLMTFS DATA SEQUENCE GTNDPCALCS LHSIGKIGGA QNRNYSKLLC GLLSDRLHIS PDRVFINYYD DATA SEQUENCE MNAANVGWNG STFA 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 0.000 177.351 177.300 0.084 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 M N -0.282 119.405 119.600 0.146 0.000 2.371 2 M HA 0.751 5.231 4.480 -0.000 0.000 0.287 2 M C -1.779 174.693 176.300 0.286 0.000 1.149 2 M CA -0.586 54.816 55.300 0.170 0.000 0.929 2 M CB 2.893 35.555 32.600 0.103 0.000 1.683 2 M HN 0.236 nan 8.290 nan 0.000 0.470 3 F N 4.043 124.035 119.950 0.069 0.000 2.507 3 F HA 0.796 5.323 4.527 -0.000 0.000 0.328 3 F C -1.932 173.907 175.800 0.065 0.000 1.136 3 F CA -1.235 56.798 58.000 0.055 0.000 0.930 3 F CB 1.306 40.301 39.000 -0.008 0.000 1.166 3 F HN 0.637 nan 8.300 nan 0.000 0.436 4 I N 6.775 127.057 120.570 -0.481 0.000 2.406 4 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 4 I C -1.146 174.569 176.117 -0.670 0.000 0.999 4 I CA -1.082 59.960 61.300 -0.430 0.000 1.124 4 I CB 1.973 39.861 38.000 -0.187 0.000 1.289 4 I HN 0.246 nan 8.210 nan 0.000 0.441 5 V N 5.370 124.963 119.914 -0.535 0.000 2.407 5 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 5 V C -0.512 175.454 176.094 -0.214 0.000 1.018 5 V CA -0.683 61.398 62.300 -0.365 0.000 0.842 5 V CB 1.592 33.286 31.823 -0.214 0.000 0.996 5 V HN 0.684 nan 8.190 nan 0.000 0.426 6 N N 2.315 120.929 118.700 -0.144 0.000 2.408 6 N HA 0.701 5.441 4.740 -0.000 0.000 0.280 6 N C -0.536 174.954 175.510 -0.034 0.000 1.002 6 N CA -0.216 52.778 53.050 -0.094 0.000 0.907 6 N CB 2.003 40.447 38.487 -0.072 0.000 1.161 6 N HN 0.718 nan 8.380 nan 0.000 0.488 7 T N 0.061 114.601 114.554 -0.023 0.000 2.868 7 T HA 0.252 4.602 4.350 -0.000 0.000 0.306 7 T C -0.125 174.574 174.700 -0.001 0.000 1.224 7 T CA -0.786 61.311 62.100 -0.005 0.000 1.012 7 T CB 0.718 69.581 68.868 -0.008 0.000 1.221 7 T HN 0.609 nan 8.240 nan 0.000 0.499 8 N N 1.960 120.662 118.700 0.004 0.000 2.398 8 N HA 0.074 4.813 4.740 -0.000 0.000 0.188 8 N C 0.473 175.982 175.510 -0.002 0.000 1.122 8 N CA -0.023 53.030 53.050 0.005 0.000 0.866 8 N CB -0.279 38.216 38.487 0.013 0.000 0.970 8 N HN 0.301 nan 8.380 nan 0.000 0.462 9 V N 2.787 122.695 119.914 -0.009 0.000 2.740 9 V HA 0.146 4.266 4.120 -0.000 0.000 0.303 9 V C -1.846 174.242 176.094 -0.011 0.000 1.054 9 V CA -1.085 61.207 62.300 -0.013 0.000 1.106 9 V CB 0.932 32.739 31.823 -0.027 0.000 0.957 9 V HN 0.217 nan 8.190 nan 0.000 0.486 10 P HA 0.181 nan 4.420 nan 0.000 0.274 10 P C 0.558 177.853 177.300 -0.008 0.000 1.237 10 P CA -0.419 62.678 63.100 -0.005 0.000 0.793 10 P CB 0.654 32.352 31.700 -0.003 0.000 0.977 11 R N 1.857 122.357 120.500 -0.000 0.000 2.105 11 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 11 R C 1.833 178.132 176.300 -0.002 0.000 1.135 11 R CA 1.975 58.077 56.100 0.004 0.000 0.967 11 R CB -0.910 29.398 30.300 0.014 0.000 0.861 11 R HN 0.565 nan 8.270 nan 0.000 0.442 12 A N -0.374 122.445 122.820 -0.002 0.000 2.172 12 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 12 A C 1.890 179.467 177.584 -0.012 0.000 1.154 12 A CA 1.251 53.286 52.037 -0.003 0.000 0.701 12 A CB -0.061 18.939 19.000 0.000 0.000 0.789 12 A HN 0.297 nan 8.150 nan 0.000 0.465 13 S N -0.787 114.901 115.700 -0.021 0.000 2.558 13 S HA 0.136 4.606 4.470 -0.000 0.000 0.217 13 S C 0.496 175.038 174.600 -0.097 0.000 0.975 13 S CA -0.115 58.065 58.200 -0.035 0.000 0.912 13 S CB -0.006 63.183 63.200 -0.019 0.000 0.776 13 S HN 0.241 nan 8.310 nan 0.000 0.526 14 V N 4.763 124.621 119.914 -0.094 0.000 2.488 14 V HA 0.218 4.338 4.120 -0.000 0.000 0.277 14 V C -2.133 173.893 176.094 -0.113 0.000 1.046 14 V CA -1.881 60.318 62.300 -0.168 0.000 0.986 14 V CB 0.547 32.333 31.823 -0.063 0.000 0.989 14 V HN 0.167 nan 8.190 nan 0.000 0.475 15 P HA 0.145 nan 4.420 nan 0.000 0.272 15 P C -0.159 177.169 177.300 0.047 0.000 1.223 15 P CA -0.405 62.666 63.100 -0.048 0.000 0.784 15 P CB 0.523 32.189 31.700 -0.058 0.000 0.923 16 E N 0.772 120.999 120.200 0.045 0.000 2.417 16 E HA 0.227 4.577 4.350 -0.000 0.000 0.261 16 E C 0.978 177.631 176.600 0.088 0.000 1.000 16 E CA 0.829 57.266 56.400 0.062 0.000 0.919 16 E CB -0.387 29.337 29.700 0.041 0.000 0.955 16 E HN 0.783 nan 8.360 nan 0.000 0.455 17 G N 4.034 112.896 108.800 0.104 0.000 2.175 17 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 17 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 17 G C 0.383 175.379 174.900 0.160 0.000 0.982 17 G CA 0.181 45.344 45.100 0.104 0.000 0.641 17 G HN 0.632 nan 8.290 nan 0.000 0.527 18 F N 0.899 120.862 119.950 0.022 0.000 2.146 18 F HA 0.237 4.764 4.527 -0.000 0.000 0.298 18 F C 2.338 178.165 175.800 0.045 0.000 1.096 18 F CA 1.917 59.933 58.000 0.028 0.000 1.275 18 F CB -0.248 38.768 39.000 0.026 0.000 1.008 18 F HN 0.153 nan 8.300 nan 0.000 0.480 19 L N -0.927 120.301 121.223 0.009 0.000 2.201 19 L HA -0.131 4.208 4.340 -0.000 0.000 0.212 19 L C 2.676 179.502 176.870 -0.072 0.000 1.105 19 L CA 1.462 56.251 54.840 -0.085 0.000 0.775 19 L CB -1.112 40.960 42.059 0.022 0.000 0.913 19 L HN 0.081 nan 8.230 nan 0.000 0.440 20 S N -0.947 114.738 115.700 -0.025 0.000 2.371 20 S HA -0.183 4.287 4.470 -0.000 0.000 0.224 20 S C 2.027 176.603 174.600 -0.040 0.000 1.029 20 S CA 1.103 59.291 58.200 -0.019 0.000 0.978 20 S CB -0.029 63.175 63.200 0.008 0.000 0.833 20 S HN 0.494 nan 8.310 nan 0.000 0.466 21 E N 0.541 120.713 120.200 -0.046 0.000 2.051 21 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 21 E C 2.057 178.585 176.600 -0.120 0.000 0.991 21 E CA 1.014 57.382 56.400 -0.054 0.000 0.799 21 E CB -0.169 29.529 29.700 -0.004 0.000 0.748 21 E HN 0.448 nan 8.360 nan 0.000 0.449 22 L N 0.424 121.507 121.223 -0.233 0.000 2.042 22 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 22 L C 2.639 179.425 176.870 -0.141 0.000 1.076 22 L CA 1.580 56.275 54.840 -0.242 0.000 0.749 22 L CB -0.532 41.339 42.059 -0.314 0.000 0.893 22 L HN 0.250 nan 8.230 nan 0.000 0.432 23 T N -1.091 113.405 114.554 -0.097 0.000 2.684 23 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 23 T C 1.897 176.563 174.700 -0.057 0.000 1.036 23 T CA 1.178 63.243 62.100 -0.057 0.000 1.148 23 T CB -0.115 68.733 68.868 -0.034 0.000 0.863 23 T HN 0.329 nan 8.240 nan 0.000 0.436 24 Q N 0.779 120.547 119.800 -0.053 0.000 2.079 24 Q HA -0.021 4.319 4.340 -0.000 0.000 0.200 24 Q C 2.558 178.531 176.000 -0.046 0.000 0.974 24 Q CA 0.995 56.774 55.803 -0.040 0.000 0.840 24 Q CB -0.322 28.400 28.738 -0.028 0.000 0.898 24 Q HN 0.579 nan 8.270 nan 0.000 0.430 25 Q N 0.422 120.184 119.800 -0.063 0.000 2.084 25 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 25 Q C 2.316 178.267 176.000 -0.081 0.000 0.978 25 Q CA 0.841 56.606 55.803 -0.065 0.000 0.844 25 Q CB -0.149 28.542 28.738 -0.079 0.000 0.898 25 Q HN 0.380 nan 8.270 nan 0.000 0.426 26 L N 0.159 121.310 121.223 -0.119 0.000 2.156 26 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 26 L C 2.450 179.268 176.870 -0.086 0.000 1.095 26 L CA 0.685 55.438 54.840 -0.145 0.000 0.770 26 L CB -0.505 41.445 42.059 -0.182 0.000 0.914 26 L HN 0.118 nan 8.230 nan 0.000 0.439 27 A N -0.271 122.516 122.820 -0.057 0.000 1.858 27 A HA -0.296 4.024 4.320 -0.000 0.000 0.216 27 A C 2.206 179.779 177.584 -0.018 0.000 1.190 27 A CA 1.936 53.954 52.037 -0.031 0.000 0.617 27 A CB -0.530 18.456 19.000 -0.023 0.000 0.827 27 A HN 0.367 nan 8.150 nan 0.000 0.443 28 Q N -0.452 119.338 119.800 -0.016 0.000 2.119 28 Q HA 0.014 4.353 4.340 -0.000 0.000 0.201 28 Q C 1.983 177.992 176.000 0.016 0.000 0.972 28 Q CA 2.021 57.822 55.803 -0.003 0.000 0.847 28 Q CB -0.484 28.250 28.738 -0.006 0.000 0.903 28 Q HN 0.577 nan 8.270 nan 0.000 0.433 29 A N -0.865 121.971 122.820 0.028 0.000 1.930 29 A HA -0.066 4.253 4.320 -0.000 0.000 0.215 29 A C 2.164 179.852 177.584 0.174 0.000 1.176 29 A CA 1.625 53.725 52.037 0.107 0.000 0.632 29 A CB -0.703 18.391 19.000 0.157 0.000 0.819 29 A HN 0.563 nan 8.150 nan 0.000 0.445 30 T N -4.558 110.047 114.554 0.085 0.000 3.035 30 T HA 0.368 4.718 4.350 -0.000 0.000 0.259 30 T C 1.507 176.236 174.700 0.048 0.000 1.078 30 T CA 1.211 63.367 62.100 0.093 0.000 1.132 30 T CB -0.086 68.764 68.868 -0.029 0.000 0.900 30 T HN 1.648 nan 8.240 nan 0.000 0.480 31 G N 1.586 110.398 108.800 0.020 0.000 2.136 31 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 31 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 31 G C -0.030 174.864 174.900 -0.010 0.000 0.989 31 G CA 0.028 45.130 45.100 0.005 0.000 0.682 31 G HN 0.599 nan 8.290 nan 0.000 0.522 32 K N 0.323 120.714 120.400 -0.016 0.000 2.095 32 K HA 0.520 4.840 4.320 -0.000 0.000 0.252 32 K C -2.502 174.105 176.600 0.011 0.000 0.977 32 K CA -1.950 54.324 56.287 -0.022 0.000 0.900 32 K CB 1.248 33.723 32.500 -0.041 0.000 1.060 32 K HN 0.003 nan 8.250 nan 0.000 0.449 33 P HA 0.042 nan 4.420 nan 0.000 0.268 33 P C 0.139 177.470 177.300 0.052 0.000 1.205 33 P CA 0.087 63.231 63.100 0.074 0.000 0.771 33 P CB 0.586 32.383 31.700 0.161 0.000 0.858 34 A N 2.845 125.665 122.820 0.000 0.000 2.024 34 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 34 A C 2.146 179.692 177.584 -0.063 0.000 1.164 34 A CA 1.772 53.794 52.037 -0.024 0.000 0.643 34 A CB -1.133 17.851 19.000 -0.027 0.000 0.806 34 A HN 0.569 nan 8.150 nan 0.000 0.451 35 Q N -1.063 118.655 119.800 -0.138 0.000 2.234 35 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 35 Q C 0.565 176.307 176.000 -0.429 0.000 0.980 35 Q CA 1.826 57.436 55.803 -0.322 0.000 0.869 35 Q CB -0.476 27.939 28.738 -0.538 0.000 0.912 35 Q HN 0.762 nan 8.270 nan 0.000 0.436 36 Y N -0.662 119.587 120.300 -0.085 0.000 2.658 36 Y HA 0.373 4.922 4.550 -0.000 0.000 0.276 36 Y C -0.327 175.524 175.900 -0.083 0.000 1.167 36 Y CA -0.488 57.531 58.100 -0.135 0.000 1.230 36 Y CB 0.468 38.765 38.460 -0.271 0.000 1.144 36 Y HN -0.026 nan 8.280 nan 0.000 0.529 37 I N 1.272 121.864 120.570 0.037 0.000 2.339 37 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 37 I C -0.104 176.038 176.117 0.041 0.000 0.994 37 I CA -0.805 60.516 61.300 0.035 0.000 1.191 37 I CB 1.135 39.141 38.000 0.009 0.000 1.343 37 I HN 0.047 nan 8.210 nan 0.000 0.458 38 A N 6.787 129.646 122.820 0.066 0.000 2.330 38 A HA 0.829 5.149 4.320 -0.000 0.000 0.327 38 A C -0.769 176.874 177.584 0.098 0.000 1.155 38 A CA -0.474 51.605 52.037 0.071 0.000 0.803 38 A CB 1.434 20.478 19.000 0.074 0.000 1.208 38 A HN 0.447 nan 8.150 nan 0.000 0.477 39 V N 2.561 122.530 119.914 0.091 0.000 2.656 39 V HA 0.469 4.588 4.120 -0.000 0.000 0.307 39 V C -0.518 175.659 176.094 0.138 0.000 1.051 39 V CA -0.435 61.939 62.300 0.123 0.000 0.893 39 V CB 1.819 33.696 31.823 0.090 0.000 0.999 39 V HN 1.000 nan 8.190 nan 0.000 0.426 40 H N 2.955 122.015 119.070 -0.017 0.000 3.013 40 H HA 0.699 5.255 4.556 -0.000 0.000 0.326 40 H C -1.928 173.370 175.328 -0.050 0.000 0.973 40 H CA -0.506 55.526 56.048 -0.027 0.000 1.369 40 H CB 1.962 31.703 29.762 -0.036 0.000 1.598 40 H HN 0.475 nan 8.280 nan 0.000 0.518 41 V N 6.151 126.143 119.914 0.129 0.000 2.459 41 V HA 0.255 4.374 4.120 -0.000 0.000 0.295 41 V C -0.333 175.761 176.094 -0.000 0.000 1.029 41 V CA -0.727 61.584 62.300 0.018 0.000 0.874 41 V CB 1.710 33.620 31.823 0.146 0.000 0.985 41 V HN 0.536 nan 8.190 nan 0.000 0.438 42 V N 7.306 127.161 119.914 -0.100 0.000 2.305 42 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 42 V C -2.227 173.848 176.094 -0.031 0.000 1.020 42 V CA -1.268 60.988 62.300 -0.073 0.000 0.811 42 V CB 1.384 33.105 31.823 -0.169 0.000 1.031 42 V HN 0.725 nan 8.190 nan 0.000 0.439 43 P HA 0.441 nan 4.420 nan 0.000 0.301 43 P C -0.347 176.955 177.300 0.003 0.000 1.309 43 P CA -0.228 62.873 63.100 0.002 0.000 0.782 43 P CB 0.904 32.609 31.700 0.009 0.000 1.282 44 D N -2.525 117.876 120.400 0.002 0.000 2.837 44 D HA -0.119 4.521 4.640 -0.000 0.000 0.230 44 D C -0.034 176.270 176.300 0.006 0.000 1.152 44 D CA 1.078 55.081 54.000 0.005 0.000 0.736 44 D CB -0.754 40.051 40.800 0.008 0.000 1.084 44 D HN 0.369 nan 8.370 nan 0.000 0.429 45 Q N -0.172 119.631 119.800 0.005 0.000 2.256 45 Q HA 0.474 4.814 4.340 -0.000 0.000 0.232 45 Q C 0.333 176.340 176.000 0.012 0.000 0.965 45 Q CA -0.701 55.106 55.803 0.007 0.000 0.908 45 Q CB 1.279 30.020 28.738 0.004 0.000 1.209 45 Q HN 0.258 nan 8.270 nan 0.000 0.489 46 L N 2.371 123.603 121.223 0.014 0.000 2.268 46 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 46 L C -0.972 175.911 176.870 0.023 0.000 1.064 46 L CA 0.631 55.481 54.840 0.017 0.000 0.824 46 L CB -0.031 42.036 42.059 0.014 0.000 1.202 46 L HN 0.545 nan 8.230 nan 0.000 0.433 47 M N 3.519 123.137 119.600 0.031 0.000 2.569 47 M HA 0.585 5.065 4.480 -0.000 0.000 0.279 47 M C -0.576 175.758 176.300 0.057 0.000 1.253 47 M CA -0.675 54.652 55.300 0.045 0.000 0.867 47 M CB 2.602 35.240 32.600 0.063 0.000 1.727 47 M HN 0.518 nan 8.290 nan 0.000 0.467 48 T N -1.371 113.221 114.554 0.064 0.000 2.916 48 T HA 0.826 5.176 4.350 -0.000 0.000 0.292 48 T C -1.423 173.352 174.700 0.124 0.000 1.055 48 T CA -0.679 61.470 62.100 0.081 0.000 1.009 48 T CB 2.279 71.177 68.868 0.048 0.000 1.118 48 T HN 0.513 nan 8.240 nan 0.000 0.497 49 F N 1.217 121.156 119.950 -0.018 0.000 2.585 49 F HA 0.512 5.039 4.527 0.000 0.000 0.319 49 F C 0.444 176.225 175.800 -0.031 0.000 1.165 49 F CA -0.584 57.392 58.000 -0.040 0.000 0.949 49 F CB 1.633 40.576 39.000 -0.096 0.000 1.218 49 F HN 0.915 nan 8.300 nan 0.000 0.453 50 S N 3.164 118.914 115.700 0.084 0.000 3.635 50 S HA -0.126 4.344 4.470 -0.000 0.000 0.328 50 S C 1.083 175.726 174.600 0.072 0.000 1.135 50 S CA 1.209 59.471 58.200 0.104 0.000 0.942 50 S CB -1.884 61.434 63.200 0.196 0.000 0.930 50 S HN 2.251 nan 8.310 nan 0.000 0.512 51 G N -0.274 108.554 108.800 0.046 0.000 2.162 51 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.260 51 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.260 51 G C 0.205 175.131 174.900 0.043 0.000 0.976 51 G CA 0.981 46.102 45.100 0.036 0.000 0.655 51 G HN 1.859 nan 8.290 nan 0.000 0.533 52 T N -2.419 112.173 114.554 0.063 0.000 2.907 52 T HA 0.604 4.954 4.350 -0.000 0.000 0.290 52 T C 0.480 175.214 174.700 0.057 0.000 1.066 52 T CA 0.104 62.235 62.100 0.051 0.000 1.012 52 T CB 1.750 70.643 68.868 0.041 0.000 1.184 52 T HN 0.532 nan 8.240 nan 0.000 0.522 53 N N -0.253 118.469 118.700 0.036 0.000 2.273 53 N HA 0.140 4.880 4.740 -0.000 0.000 0.231 53 N C -0.677 174.844 175.510 0.018 0.000 1.134 53 N CA -0.468 52.601 53.050 0.032 0.000 0.856 53 N CB -0.183 38.318 38.487 0.023 0.000 1.068 53 N HN 0.542 nan 8.380 nan 0.000 0.510 54 D N 1.709 122.115 120.400 0.010 0.000 2.362 54 D HA 0.117 4.756 4.640 -0.000 0.000 0.238 54 D C -2.180 174.106 176.300 -0.024 0.000 1.212 54 D CA -0.646 53.346 54.000 -0.012 0.000 0.902 54 D CB 0.474 41.259 40.800 -0.025 0.000 1.180 54 D HN 0.135 nan 8.370 nan 0.000 0.445 55 P HA -0.019 nan 4.420 nan 0.000 0.264 55 P C -0.442 176.806 177.300 -0.087 0.000 1.183 55 P CA 0.152 63.227 63.100 -0.042 0.000 0.763 55 P CB 0.393 32.073 31.700 -0.033 0.000 0.807 56 C N 1.105 120.361 119.300 -0.073 0.000 3.320 56 C HA 0.957 5.416 4.460 -0.000 0.000 0.335 56 C C -1.247 173.708 174.990 -0.058 0.000 1.430 56 C CA -0.946 57.988 59.018 -0.140 0.000 1.271 56 C CB 1.159 28.839 27.740 -0.099 0.000 1.609 56 C HN 0.672 nan 8.230 nan 0.000 0.457 57 A N 0.529 123.320 122.820 -0.047 0.000 2.574 57 A HA 0.816 5.136 4.320 -0.000 0.000 0.297 57 A C -1.717 175.924 177.584 0.096 0.000 1.062 57 A CA -0.452 51.599 52.037 0.023 0.000 0.686 57 A CB 1.048 20.053 19.000 0.010 0.000 1.285 57 A HN 1.134 nan 8.150 nan 0.000 0.403 58 L N 1.458 122.739 121.223 0.096 0.000 2.343 58 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 58 L C -0.785 176.107 176.870 0.037 0.000 0.996 58 L CA -0.466 54.456 54.840 0.136 0.000 0.831 58 L CB 1.418 43.559 42.059 0.136 0.000 1.232 58 L HN 0.795 nan 8.230 nan 0.000 0.413 59 C N 0.914 120.241 119.300 0.045 0.000 2.771 59 C HA 0.803 5.263 4.460 -0.000 0.000 0.333 59 C C 0.171 175.140 174.990 -0.035 0.000 1.267 59 C CA -0.628 58.344 59.018 -0.076 0.000 1.721 59 C CB 2.204 29.928 27.740 -0.027 0.000 2.222 59 C HN 0.765 nan 8.230 nan 0.000 0.485 60 S N 0.539 116.199 115.700 -0.066 0.000 2.548 60 S HA 0.730 5.200 4.470 -0.000 0.000 0.276 60 S C -1.564 173.140 174.600 0.173 0.000 1.129 60 S CA -0.333 57.906 58.200 0.065 0.000 0.931 60 S CB 1.534 64.869 63.200 0.225 0.000 1.068 60 S HN 0.602 nan 8.310 nan 0.000 0.480 61 L N 4.199 125.490 121.223 0.114 0.000 2.372 61 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 61 L C -1.677 175.305 176.870 0.188 0.000 0.989 61 L CA -0.125 54.863 54.840 0.246 0.000 0.841 61 L CB 0.871 43.041 42.059 0.185 0.000 1.225 61 L HN 0.711 nan 8.230 nan 0.000 0.414 62 H N 2.604 121.809 119.070 0.225 0.000 2.481 62 H HA 0.803 5.359 4.556 -0.000 0.000 0.333 62 H C -0.637 174.764 175.328 0.122 0.000 1.066 62 H CA -0.279 55.896 56.048 0.212 0.000 1.209 62 H CB 1.836 31.681 29.762 0.137 0.000 1.445 62 H HN 0.593 nan 8.280 nan 0.000 0.488 63 S N 2.462 118.286 115.700 0.207 0.000 2.556 63 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 63 S C -0.947 173.695 174.600 0.070 0.000 1.135 63 S CA -0.801 57.456 58.200 0.096 0.000 0.858 63 S CB 0.787 64.020 63.200 0.055 0.000 1.114 63 S HN 0.544 nan 8.310 nan 0.000 0.468 64 I N 4.147 124.713 120.570 -0.007 0.000 2.294 64 I HA 0.508 4.678 4.170 -0.000 0.000 0.295 64 I C 1.044 177.142 176.117 -0.031 0.000 1.098 64 I CA 0.593 61.877 61.300 -0.026 0.000 1.277 64 I CB 0.026 37.958 38.000 -0.113 0.000 1.434 64 I HN 1.013 nan 8.210 nan 0.000 0.498 65 G N 5.500 114.305 108.800 0.008 0.000 2.812 65 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.286 65 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.286 65 G C 0.186 175.105 174.900 0.032 0.000 1.381 65 G CA -0.700 44.406 45.100 0.009 0.000 0.861 65 G HN 0.624 nan 8.290 nan 0.000 0.542 66 K N -2.073 118.349 120.400 0.036 0.000 3.129 66 K HA -0.167 4.153 4.320 -0.000 0.000 0.273 66 K C 0.245 176.935 176.600 0.150 0.000 1.123 66 K CA 1.605 57.938 56.287 0.077 0.000 0.800 66 K CB -1.561 31.005 32.500 0.109 0.000 1.238 66 K HN 0.900 nan 8.250 nan 0.000 0.492 67 I N 0.226 120.849 120.570 0.089 0.000 2.466 67 I HA 0.670 4.839 4.170 -0.000 0.000 0.289 67 I C 0.882 176.990 176.117 -0.015 0.000 1.026 67 I CA -0.187 61.162 61.300 0.082 0.000 1.078 67 I CB 1.749 39.808 38.000 0.099 0.000 1.249 67 I HN 0.289 nan 8.210 nan 0.000 0.429 68 G N 2.986 111.729 108.800 -0.094 0.000 2.356 68 G HA2 0.428 4.388 3.960 -0.000 0.000 0.294 68 G HA3 0.428 4.388 3.960 -0.000 0.000 0.294 68 G C 0.439 175.245 174.900 -0.156 0.000 1.423 68 G CA -0.086 44.954 45.100 -0.101 0.000 0.806 68 G HN 0.708 nan 8.290 nan 0.000 0.527 69 G N 0.276 109.006 108.800 -0.118 0.000 2.672 69 G HA2 0.052 4.012 3.960 -0.000 0.000 0.218 69 G HA3 0.052 4.012 3.960 -0.000 0.000 0.218 69 G C 2.026 176.830 174.900 -0.159 0.000 1.238 69 G CA 2.936 47.965 45.100 -0.119 0.000 0.791 69 G HN 1.713 nan 8.290 nan 0.000 0.606 70 A N -0.067 122.659 122.820 -0.155 0.000 1.968 70 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 70 A C 2.378 179.803 177.584 -0.264 0.000 1.169 70 A CA 1.813 53.747 52.037 -0.171 0.000 0.638 70 A CB -0.319 18.600 19.000 -0.135 0.000 0.812 70 A HN 0.531 nan 8.150 nan 0.000 0.446 71 Q N -0.117 119.485 119.800 -0.331 0.000 2.167 71 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 71 Q C 1.540 177.019 176.000 -0.867 0.000 0.970 71 Q CA 1.388 56.844 55.803 -0.579 0.000 0.855 71 Q CB -0.242 28.200 28.738 -0.493 0.000 0.911 71 Q HN 0.561 nan 8.270 nan 0.000 0.438 72 N N 0.578 118.911 118.700 -0.612 0.000 2.331 72 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 72 N C 1.434 176.680 175.510 -0.441 0.000 1.019 72 N CA 0.838 53.453 53.050 -0.725 0.000 0.881 72 N CB 0.011 38.070 38.487 -0.713 0.000 0.972 72 N HN 0.201 nan 8.380 nan 0.000 0.435 73 R N 0.458 120.784 120.500 -0.291 0.000 2.066 73 R HA 0.071 4.411 4.340 -0.000 0.000 0.232 73 R C 1.469 177.687 176.300 -0.137 0.000 1.131 73 R CA 0.977 56.989 56.100 -0.148 0.000 0.955 73 R CB -0.167 30.066 30.300 -0.112 0.000 0.851 73 R HN 0.251 nan 8.270 nan 0.000 0.432 74 N N 0.197 118.758 118.700 -0.230 0.000 2.104 74 N HA -0.183 4.556 4.740 -0.000 0.000 0.190 74 N C 1.667 177.129 175.510 -0.080 0.000 1.024 74 N CA 1.420 54.363 53.050 -0.179 0.000 0.853 74 N CB -0.459 37.875 38.487 -0.254 0.000 1.008 74 N HN 0.232 nan 8.380 nan 0.000 0.424 75 Y N 1.650 121.904 120.300 -0.076 0.000 2.145 75 Y HA -0.036 4.514 4.550 -0.000 0.000 0.286 75 Y C 2.710 178.648 175.900 0.063 0.000 1.145 75 Y CA 0.365 58.454 58.100 -0.018 0.000 1.148 75 Y CB -0.990 37.481 38.460 0.019 0.000 0.981 75 Y HN 0.002 nan 8.280 nan 0.000 0.507 76 S N -0.065 115.791 115.700 0.259 0.000 2.383 76 S HA -0.237 4.232 4.470 -0.000 0.000 0.229 76 S C 2.068 176.751 174.600 0.138 0.000 1.030 76 S CA 1.672 60.020 58.200 0.246 0.000 1.002 76 S CB -0.278 63.061 63.200 0.232 0.000 0.829 76 S HN 0.509 nan 8.310 nan 0.000 0.467 77 K N 0.996 121.446 120.400 0.082 0.000 2.025 77 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 77 K C 2.222 178.853 176.600 0.053 0.000 1.049 77 K CA 1.190 57.507 56.287 0.051 0.000 0.933 77 K CB -0.331 32.181 32.500 0.020 0.000 0.714 77 K HN 0.266 nan 8.250 nan 0.000 0.438 78 L N 1.082 122.340 121.223 0.058 0.000 1.994 78 L HA -0.140 4.199 4.340 -0.000 0.000 0.208 78 L C 2.016 178.909 176.870 0.039 0.000 1.071 78 L CA 1.506 56.373 54.840 0.044 0.000 0.745 78 L CB -0.545 41.544 42.059 0.049 0.000 0.892 78 L HN 0.208 nan 8.230 nan 0.000 0.431 79 L N -0.770 120.482 121.223 0.049 0.000 2.109 79 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 79 L C 2.607 179.537 176.870 0.100 0.000 1.086 79 L CA 1.319 56.179 54.840 0.033 0.000 0.760 79 L CB -1.503 40.553 42.059 -0.005 0.000 0.910 79 L HN 0.423 nan 8.230 nan 0.000 0.437 80 C N -0.700 118.660 119.300 0.101 0.000 2.440 80 C HA -0.031 4.429 4.460 -0.000 0.000 0.278 80 C C 2.817 177.842 174.990 0.058 0.000 1.295 80 C CA 0.558 59.625 59.018 0.081 0.000 1.738 80 C CB -1.480 26.301 27.740 0.069 0.000 1.987 80 C HN 0.663 nan 8.230 nan 0.000 0.492 81 G N 0.284 109.115 108.800 0.053 0.000 2.418 81 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 81 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 81 G C 1.435 176.364 174.900 0.049 0.000 1.158 81 G CA 0.614 45.738 45.100 0.040 0.000 0.771 81 G HN 0.352 nan 8.290 nan 0.000 0.545 82 L N 0.440 121.707 121.223 0.073 0.000 2.093 82 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 82 L C 2.891 179.849 176.870 0.148 0.000 1.085 82 L CA 0.969 55.879 54.840 0.116 0.000 0.755 82 L CB -0.845 41.298 42.059 0.140 0.000 0.904 82 L HN 0.198 nan 8.230 nan 0.000 0.435 83 L N -1.732 119.579 121.223 0.146 0.000 2.093 83 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 83 L C 2.662 179.530 176.870 -0.003 0.000 1.085 83 L CA 1.365 56.271 54.840 0.111 0.000 0.755 83 L CB -0.614 41.518 42.059 0.122 0.000 0.904 83 L HN 0.293 nan 8.230 nan 0.000 0.435 84 S N -0.201 115.502 115.700 0.005 0.000 2.355 84 S HA -0.185 4.285 4.470 -0.000 0.000 0.222 84 S C 1.634 176.198 174.600 -0.059 0.000 1.031 84 S CA 1.526 59.716 58.200 -0.018 0.000 0.993 84 S CB -0.140 63.062 63.200 0.003 0.000 0.859 84 S HN 0.375 nan 8.310 nan 0.000 0.453 85 D N 0.689 121.060 120.400 -0.049 0.000 2.144 85 D HA 0.007 4.647 4.640 -0.000 0.000 0.200 85 D C 2.275 178.444 176.300 -0.218 0.000 0.978 85 D CA 0.841 54.796 54.000 -0.075 0.000 0.833 85 D CB -0.122 40.669 40.800 -0.015 0.000 0.961 85 D HN 0.300 nan 8.370 nan 0.000 0.470 86 R N -0.134 120.234 120.500 -0.220 0.000 2.105 86 R HA 0.214 4.554 4.340 -0.000 0.000 0.214 86 R C 2.175 178.138 176.300 -0.562 0.000 1.091 86 R CA 0.257 56.152 56.100 -0.342 0.000 1.007 86 R CB -0.308 29.844 30.300 -0.248 0.000 0.912 86 R HN 0.245 nan 8.270 nan 0.000 0.450 87 L N -0.490 120.453 121.223 -0.467 0.000 2.640 87 L HA 0.196 4.536 4.340 -0.000 0.000 0.230 87 L C -0.359 176.366 176.870 -0.242 0.000 1.123 87 L CA 0.073 54.689 54.840 -0.373 0.000 0.900 87 L CB -0.246 41.664 42.059 -0.249 0.000 1.146 87 L HN 0.380 nan 8.230 nan 0.000 0.484 88 H N -0.905 118.120 119.070 -0.076 0.000 2.862 88 H HA -0.128 4.428 4.556 -0.000 0.000 0.290 88 H C -0.035 175.255 175.328 -0.062 0.000 1.211 88 H CA 0.100 56.112 56.048 -0.059 0.000 1.140 88 H CB -1.945 27.783 29.762 -0.057 0.000 1.341 88 H HN 0.256 nan 8.280 nan 0.000 0.392 89 I N 0.667 121.237 120.570 0.001 0.000 2.331 89 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 89 I C 0.819 176.906 176.117 -0.051 0.000 0.998 89 I CA -0.287 60.990 61.300 -0.038 0.000 1.267 89 I CB 1.547 39.511 38.000 -0.060 0.000 1.386 89 I HN 0.249 nan 8.210 nan 0.000 0.476 90 S N 7.389 123.043 115.700 -0.077 0.000 2.560 90 S HA 0.167 4.636 4.470 -0.000 0.000 0.284 90 S C -1.430 173.095 174.600 -0.125 0.000 1.327 90 S CA -1.028 57.120 58.200 -0.086 0.000 1.055 90 S CB 0.809 63.949 63.200 -0.100 0.000 0.868 90 S HN 0.390 nan 8.310 nan 0.000 0.506 91 P HA -0.060 nan 4.420 nan 0.000 0.222 91 P C 0.534 177.763 177.300 -0.119 0.000 1.147 91 P CA 0.873 63.929 63.100 -0.073 0.000 0.790 91 P CB -0.118 31.570 31.700 -0.020 0.000 0.780 92 D N -1.198 119.113 120.400 -0.148 0.000 2.349 92 D HA -0.068 4.571 4.640 -0.000 0.000 0.224 92 D C 0.954 176.978 176.300 -0.460 0.000 1.029 92 D CA 0.300 54.190 54.000 -0.183 0.000 0.879 92 D CB -0.528 40.219 40.800 -0.088 0.000 0.906 92 D HN 0.165 nan 8.370 nan 0.000 0.528 93 R N 0.104 120.211 120.500 -0.654 0.000 2.700 93 R HA 0.347 4.687 4.340 -0.000 0.000 0.377 93 R C -0.864 174.722 176.300 -1.190 0.000 1.130 93 R CA -0.248 55.007 56.100 -1.408 0.000 1.055 93 R CB 1.379 31.165 30.300 -0.858 0.000 1.387 93 R HN -0.021 nan 8.270 nan 0.000 0.580 94 V N 1.336 120.847 119.914 -0.672 0.000 2.588 94 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 94 V C -0.807 175.256 176.094 -0.052 0.000 1.042 94 V CA -0.783 61.368 62.300 -0.249 0.000 0.877 94 V CB 1.846 33.627 31.823 -0.069 0.000 0.996 94 V HN 0.035 nan 8.190 nan 0.000 0.425 95 F N 4.465 124.569 119.950 0.258 0.000 2.480 95 F HA 0.703 5.230 4.527 -0.000 0.000 0.329 95 F C 0.099 175.946 175.800 0.079 0.000 1.091 95 F CA -1.447 56.669 58.000 0.193 0.000 0.972 95 F CB 1.753 40.853 39.000 0.167 0.000 1.150 95 F HN 0.219 nan 8.300 nan 0.000 0.467 96 I N 3.555 124.264 120.570 0.231 0.000 2.468 96 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 96 I C -0.857 175.082 176.117 -0.297 0.000 1.038 96 I CA -0.764 60.508 61.300 -0.047 0.000 1.083 96 I CB 1.430 39.364 38.000 -0.110 0.000 1.223 96 I HN 0.383 nan 8.210 nan 0.000 0.443 97 N N 5.516 124.040 118.700 -0.293 0.000 2.444 97 N HA 0.331 5.071 4.740 -0.000 0.000 0.271 97 N C -1.236 173.870 175.510 -0.673 0.000 1.069 97 N CA -0.145 52.657 53.050 -0.413 0.000 0.965 97 N CB 0.880 39.220 38.487 -0.245 0.000 1.092 97 N HN 0.316 nan 8.380 nan 0.000 0.476 98 Y N 1.746 121.800 120.300 -0.409 0.000 2.331 98 Y HA 0.337 4.887 4.550 -0.000 0.000 0.338 98 Y C -0.536 175.039 175.900 -0.542 0.000 0.992 98 Y CA -0.564 57.349 58.100 -0.310 0.000 1.121 98 Y CB 0.840 39.242 38.460 -0.097 0.000 1.184 98 Y HN 0.383 nan 8.280 nan 0.000 0.469 99 Y N 1.562 121.847 120.300 -0.024 0.000 2.331 99 Y HA 0.236 4.786 4.550 -0.000 0.000 0.334 99 Y C -0.321 175.606 175.900 0.045 0.000 0.960 99 Y CA -1.426 56.642 58.100 -0.053 0.000 1.130 99 Y CB 1.307 39.620 38.460 -0.245 0.000 1.164 99 Y HN 0.503 nan 8.280 nan 0.000 0.458 100 D N 4.266 124.770 120.400 0.174 0.000 2.365 100 D HA 0.197 4.837 4.640 -0.000 0.000 0.237 100 D C -0.608 175.780 176.300 0.147 0.000 1.190 100 D CA -0.156 53.926 54.000 0.137 0.000 0.867 100 D CB 0.569 41.421 40.800 0.087 0.000 1.050 100 D HN 0.296 nan 8.370 nan 0.000 0.491 101 M N 2.901 122.590 119.600 0.148 0.000 2.188 101 M HA 0.188 4.668 4.480 -0.000 0.000 0.357 101 M C 0.495 176.850 176.300 0.092 0.000 1.204 101 M CA -0.563 54.819 55.300 0.136 0.000 1.095 101 M CB 0.747 33.438 32.600 0.153 0.000 1.604 101 M HN 0.305 nan 8.290 nan 0.000 0.464 102 N N 1.491 120.243 118.700 0.087 0.000 2.518 102 N HA 0.180 4.920 4.740 -0.000 0.000 0.266 102 N C 0.646 176.206 175.510 0.085 0.000 1.196 102 N CA 0.236 53.328 53.050 0.070 0.000 0.947 102 N CB 1.361 39.887 38.487 0.064 0.000 1.098 102 N HN 0.747 nan 8.380 nan 0.000 0.450 103 A N 3.765 126.631 122.820 0.078 0.000 2.024 103 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 103 A C 1.955 179.629 177.584 0.150 0.000 1.164 103 A CA 1.882 53.996 52.037 0.127 0.000 0.643 103 A CB -0.613 18.447 19.000 0.100 0.000 0.806 103 A HN 0.780 nan 8.150 nan 0.000 0.451 104 A N -0.490 122.390 122.820 0.100 0.000 2.168 104 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 104 A C 1.365 178.993 177.584 0.074 0.000 1.152 104 A CA 1.134 53.219 52.037 0.080 0.000 0.716 104 A CB -0.283 18.751 19.000 0.056 0.000 0.794 104 A HN 0.485 nan 8.150 nan 0.000 0.465 105 N N -0.323 118.428 118.700 0.086 0.000 2.238 105 N HA 0.191 4.931 4.740 -0.000 0.000 0.222 105 N C -0.819 174.745 175.510 0.090 0.000 1.133 105 N CA 0.292 53.386 53.050 0.073 0.000 0.854 105 N CB 1.120 39.648 38.487 0.068 0.000 1.041 105 N HN 0.151 nan 8.380 nan 0.000 0.510 106 V N 0.232 120.228 119.914 0.136 0.000 2.407 106 V HA 0.623 4.743 4.120 -0.000 0.000 0.291 106 V C 0.532 176.696 176.094 0.117 0.000 1.018 106 V CA -1.113 61.295 62.300 0.180 0.000 0.842 106 V CB 1.526 33.539 31.823 0.317 0.000 0.996 106 V HN 0.098 nan 8.190 nan 0.000 0.426 107 G N 3.253 112.090 108.800 0.062 0.000 2.348 107 G HA2 0.584 4.544 3.960 -0.000 0.000 0.312 107 G HA3 0.584 4.544 3.960 -0.000 0.000 0.312 107 G C -1.604 173.321 174.900 0.040 0.000 1.126 107 G CA -0.444 44.650 45.100 -0.010 0.000 0.865 107 G HN 0.835 nan 8.290 nan 0.000 0.474 108 W N 2.796 123.899 121.300 -0.329 0.000 3.800 108 W HA 0.407 5.067 4.660 -0.000 0.000 0.299 108 W C 0.000 176.378 176.519 -0.236 0.000 1.231 108 W CA -0.863 56.317 57.345 -0.276 0.000 1.232 108 W CB 0.606 29.780 29.460 -0.476 0.000 1.291 108 W HN 0.767 nan 8.180 nan 0.000 0.514 109 N N 3.984 122.162 118.700 -0.869 0.000 2.727 109 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 109 N C 0.974 176.201 175.510 -0.472 0.000 1.048 109 N CA 1.841 54.341 53.050 -0.915 0.000 0.714 109 N CB -0.997 36.450 38.487 -1.734 0.000 0.959 109 N HN 1.781 nan 8.380 nan 0.000 0.544 110 G N -1.886 106.738 108.800 -0.292 0.000 2.184 110 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.264 110 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.264 110 G C 0.003 174.818 174.900 -0.141 0.000 0.975 110 G CA 0.965 45.955 45.100 -0.183 0.000 0.642 110 G HN 0.746 nan 8.290 nan 0.000 0.536 111 S N -1.662 113.946 115.700 -0.153 0.000 2.911 111 S HA 0.876 5.346 4.470 -0.000 0.000 0.319 111 S C 0.292 174.818 174.600 -0.122 0.000 1.154 111 S CA 0.880 59.017 58.200 -0.105 0.000 0.857 111 S CB 1.376 64.525 63.200 -0.085 0.000 1.279 111 S HN 1.306 nan 8.310 nan 0.000 0.593 112 T N -0.920 113.579 114.554 -0.092 0.000 2.927 112 T HA 0.630 4.980 4.350 -0.000 0.000 0.286 112 T C -0.108 174.537 174.700 -0.091 0.000 1.040 112 T CA -0.398 61.643 62.100 -0.100 0.000 1.010 112 T CB 0.500 69.371 68.868 0.004 0.000 1.177 112 T HN 0.338 nan 8.240 nan 0.000 0.546 113 F N 0.742 120.741 119.950 0.082 0.000 2.765 113 F HA 0.527 5.054 4.527 -0.000 0.000 0.302 113 F C 1.837 177.648 175.800 0.019 0.000 1.111 113 F CA -0.455 57.570 58.000 0.043 0.000 1.359 113 F CB -0.793 38.193 39.000 -0.023 0.000 1.097 113 F HN 0.812 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.924 122.820 0.173 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 114 A CA 0.000 52.101 52.037 0.107 0.000 0.836 114 A CB 0.000 19.044 19.000 0.074 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486