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 1cgq_1_C DATA FIRST_RESID 0 DATA SEQUENCE PAMFIVNTNV PRASVPDGFL SELTQQLAQA TGKPPQYIAV HVVPDQLMAF DATA SEQUENCE GGSSEPCALC SLHSIGKIGG AQNRSYSKLL CGLLAERLRI SPDRVYINYY DATA SEQUENCE DMNAANVGWN NSTFA 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.173 177.300 -0.212 0.000 1.155 0 P CA 0.000 62.824 63.100 -0.460 0.000 0.800 0 P CB 0.000 31.233 31.700 -0.779 0.000 0.726 1 A N 1.393 124.166 122.820 -0.077 0.000 2.589 1 A HA 0.871 5.191 4.320 0.000 0.000 0.296 1 A C -1.636 175.986 177.584 0.063 0.000 1.062 1 A CA -0.682 51.355 52.037 -0.000 0.000 0.686 1 A CB 1.407 20.390 19.000 -0.027 0.000 1.282 1 A HN 0.414 nan 8.150 nan 0.000 0.404 2 M N 1.373 121.054 119.600 0.135 0.000 2.393 2 M HA 0.635 5.115 4.480 0.000 0.000 0.299 2 M C -1.245 175.221 176.300 0.277 0.000 1.103 2 M CA -0.119 55.284 55.300 0.172 0.000 0.910 2 M CB 2.371 35.055 32.600 0.140 0.000 1.659 2 M HN 0.659 nan 8.290 nan 0.000 0.445 3 F N 4.400 124.394 119.950 0.073 0.000 2.539 3 F HA 0.752 5.279 4.527 0.000 0.000 0.318 3 F C -1.781 174.064 175.800 0.075 0.000 1.135 3 F CA -1.031 57.004 58.000 0.058 0.000 0.915 3 F CB 1.112 40.108 39.000 -0.006 0.000 1.176 3 F HN 0.377 nan 8.300 nan 0.000 0.440 4 I N 6.775 126.956 120.570 -0.648 0.000 2.474 4 I HA 0.524 4.694 4.170 0.000 0.000 0.294 4 I C -0.886 174.733 176.117 -0.830 0.000 1.005 4 I CA -1.172 59.801 61.300 -0.544 0.000 1.113 4 I CB 1.374 39.219 38.000 -0.258 0.000 1.289 4 I HN 0.283 nan 8.210 nan 0.000 0.436 5 V N 5.320 124.912 119.914 -0.538 0.000 2.444 5 V HA 0.422 4.543 4.120 0.000 0.000 0.294 5 V C -0.388 175.593 176.094 -0.188 0.000 1.022 5 V CA -0.706 61.405 62.300 -0.315 0.000 0.850 5 V CB 1.639 33.423 31.823 -0.064 0.000 0.992 5 V HN 0.708 nan 8.190 nan 0.000 0.426 6 N N 2.155 120.777 118.700 -0.131 0.000 2.417 6 N HA 0.706 5.446 4.740 0.000 0.000 0.274 6 N C -0.546 174.944 175.510 -0.033 0.000 0.987 6 N CA -0.285 52.711 53.050 -0.090 0.000 0.912 6 N CB 2.087 40.531 38.487 -0.072 0.000 1.177 6 N HN 0.727 nan 8.380 nan 0.000 0.490 7 T N 0.017 114.556 114.554 -0.025 0.000 2.883 7 T HA 0.268 4.618 4.350 0.000 0.000 0.301 7 T C -0.093 174.599 174.700 -0.012 0.000 1.158 7 T CA -0.779 61.314 62.100 -0.011 0.000 1.007 7 T CB 0.725 69.587 68.868 -0.011 0.000 1.186 7 T HN 0.614 nan 8.240 nan 0.000 0.499 8 N N 1.884 120.578 118.700 -0.010 0.000 2.336 8 N HA 0.065 4.806 4.740 0.000 0.000 0.189 8 N C 0.410 175.909 175.510 -0.019 0.000 1.113 8 N CA -0.015 53.029 53.050 -0.009 0.000 0.858 8 N CB -0.274 38.212 38.487 -0.002 0.000 0.970 8 N HN 0.302 nan 8.380 nan 0.000 0.471 9 V N 3.626 123.523 119.914 -0.029 0.000 2.655 9 V HA 0.124 4.244 4.120 0.000 0.000 0.300 9 V C -1.752 174.321 176.094 -0.036 0.000 1.044 9 V CA -1.092 61.183 62.300 -0.041 0.000 1.095 9 V CB 0.820 32.605 31.823 -0.063 0.000 0.952 9 V HN 0.230 nan 8.190 nan 0.000 0.485 10 P HA 0.095 nan 4.420 nan 0.000 0.272 10 P C 0.369 177.651 177.300 -0.029 0.000 1.223 10 P CA -0.396 62.688 63.100 -0.025 0.000 0.784 10 P CB 0.856 32.543 31.700 -0.022 0.000 0.923 11 R N 3.600 124.091 120.500 -0.015 0.000 2.103 11 R HA -0.196 4.144 4.340 0.000 0.000 0.242 11 R C 2.123 178.414 176.300 -0.016 0.000 1.142 11 R CA 2.470 58.566 56.100 -0.008 0.000 0.960 11 R CB -1.641 28.663 30.300 0.006 0.000 0.858 11 R HN 0.554 nan 8.270 nan 0.000 0.439 12 A N -0.925 121.885 122.820 -0.017 0.000 2.125 12 A HA -0.048 4.272 4.320 0.000 0.000 0.219 12 A C 1.953 179.517 177.584 -0.035 0.000 1.156 12 A CA 1.656 53.681 52.037 -0.019 0.000 0.671 12 A CB -0.318 18.674 19.000 -0.015 0.000 0.794 12 A HN 0.409 nan 8.150 nan 0.000 0.459 13 S N -0.709 114.959 115.700 -0.052 0.000 2.558 13 S HA 0.127 4.597 4.470 0.000 0.000 0.217 13 S C 0.442 174.965 174.600 -0.128 0.000 0.975 13 S CA -0.050 58.104 58.200 -0.078 0.000 0.912 13 S CB 0.045 63.198 63.200 -0.079 0.000 0.776 13 S HN 0.230 nan 8.310 nan 0.000 0.526 14 V N 5.643 125.483 119.914 -0.123 0.000 2.405 14 V HA 0.200 4.320 4.120 0.000 0.000 0.264 14 V C -1.820 174.213 176.094 -0.102 0.000 1.048 14 V CA -1.911 60.274 62.300 -0.192 0.000 0.966 14 V CB 0.042 31.809 31.823 -0.092 0.000 1.015 14 V HN 0.238 nan 8.190 nan 0.000 0.477 15 P HA 0.139 nan 4.420 nan 0.000 0.272 15 P C -0.491 176.851 177.300 0.069 0.000 1.223 15 P CA -0.444 62.646 63.100 -0.016 0.000 0.784 15 P CB 0.789 32.480 31.700 -0.015 0.000 0.923 16 D N 0.537 120.974 120.400 0.060 0.000 2.455 16 D HA 0.247 4.888 4.640 0.000 0.000 0.241 16 D C 1.610 177.971 176.300 0.102 0.000 1.138 16 D CA 1.508 55.554 54.000 0.076 0.000 0.877 16 D CB 0.086 40.916 40.800 0.049 0.000 1.187 16 D HN 0.719 nan 8.370 nan 0.000 0.451 17 G N 1.770 110.638 108.800 0.112 0.000 2.176 17 G HA2 -0.366 3.594 3.960 0.000 0.000 0.253 17 G HA3 -0.366 3.594 3.960 0.000 0.000 0.253 17 G C 0.893 175.884 174.900 0.152 0.000 0.979 17 G CA 0.246 45.409 45.100 0.105 0.000 0.641 17 G HN 0.471 nan 8.290 nan 0.000 0.530 18 F N 0.969 120.939 119.950 0.033 0.000 2.095 18 F HA 0.089 4.616 4.527 0.001 0.000 0.298 18 F C 2.405 178.238 175.800 0.056 0.000 1.104 18 F CA 2.242 60.268 58.000 0.043 0.000 1.232 18 F CB -0.379 38.649 39.000 0.046 0.000 0.987 18 F HN 0.163 nan 8.300 nan 0.000 0.475 19 L N -0.424 120.799 121.223 -0.000 0.000 2.083 19 L HA -0.177 4.163 4.340 0.000 0.000 0.209 19 L C 2.561 179.384 176.870 -0.079 0.000 1.083 19 L CA 1.727 56.515 54.840 -0.086 0.000 0.752 19 L CB -1.311 40.763 42.059 0.025 0.000 0.899 19 L HN 0.031 nan 8.230 nan 0.000 0.433 20 S N -1.054 114.630 115.700 -0.027 0.000 2.368 20 S HA -0.205 4.265 4.470 0.000 0.000 0.224 20 S C 1.951 176.523 174.600 -0.046 0.000 1.029 20 S CA 1.183 59.370 58.200 -0.022 0.000 0.988 20 S CB -0.155 63.048 63.200 0.005 0.000 0.838 20 S HN 0.503 nan 8.310 nan 0.000 0.462 21 E N 1.086 121.254 120.200 -0.054 0.000 2.077 21 E HA -0.116 4.234 4.350 0.000 0.000 0.193 21 E C 1.963 178.490 176.600 -0.122 0.000 0.989 21 E CA 0.856 57.220 56.400 -0.059 0.000 0.800 21 E CB -0.152 29.543 29.700 -0.008 0.000 0.746 21 E HN 0.407 nan 8.360 nan 0.000 0.452 22 L N 0.393 121.479 121.223 -0.229 0.000 2.046 22 L HA -0.183 4.158 4.340 0.000 0.000 0.208 22 L C 2.659 179.440 176.870 -0.148 0.000 1.077 22 L CA 1.627 56.321 54.840 -0.244 0.000 0.747 22 L CB -0.598 41.273 42.059 -0.314 0.000 0.896 22 L HN 0.242 nan 8.230 nan 0.000 0.432 23 T N -0.844 113.650 114.554 -0.099 0.000 2.684 23 T HA -0.242 4.109 4.350 0.000 0.000 0.267 23 T C 1.885 176.549 174.700 -0.059 0.000 1.036 23 T CA 1.420 63.485 62.100 -0.058 0.000 1.148 23 T CB -0.184 68.664 68.868 -0.034 0.000 0.863 23 T HN 0.410 nan 8.240 nan 0.000 0.436 24 Q N 0.322 120.089 119.800 -0.056 0.000 2.046 24 Q HA -0.078 4.263 4.340 0.000 0.000 0.200 24 Q C 2.701 178.671 176.000 -0.050 0.000 0.975 24 Q CA 0.857 56.634 55.803 -0.043 0.000 0.836 24 Q CB -0.141 28.578 28.738 -0.031 0.000 0.896 24 Q HN 0.423 nan 8.270 nan 0.000 0.428 25 Q N 0.595 120.355 119.800 -0.067 0.000 2.124 25 Q HA -0.080 4.261 4.340 0.000 0.000 0.202 25 Q C 2.165 178.114 176.000 -0.085 0.000 0.977 25 Q CA 1.096 56.859 55.803 -0.068 0.000 0.850 25 Q CB -0.161 28.529 28.738 -0.080 0.000 0.901 25 Q HN 0.418 nan 8.270 nan 0.000 0.429 26 L N -0.184 120.963 121.223 -0.127 0.000 2.109 26 L HA -0.074 4.267 4.340 0.000 0.000 0.207 26 L C 2.369 179.177 176.870 -0.102 0.000 1.086 26 L CA 0.785 55.527 54.840 -0.162 0.000 0.760 26 L CB -0.498 41.437 42.059 -0.208 0.000 0.910 26 L HN 0.100 nan 8.230 nan 0.000 0.437 27 A N -0.497 122.284 122.820 -0.065 0.000 1.877 27 A HA -0.278 4.042 4.320 0.000 0.000 0.216 27 A C 2.226 179.796 177.584 -0.022 0.000 1.186 27 A CA 1.751 53.766 52.037 -0.036 0.000 0.620 27 A CB -0.505 18.480 19.000 -0.026 0.000 0.822 27 A HN 0.434 nan 8.150 nan 0.000 0.443 28 Q N -0.785 119.002 119.800 -0.021 0.000 2.050 28 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 28 Q C 2.276 178.284 176.000 0.014 0.000 0.980 28 Q CA 1.562 57.362 55.803 -0.006 0.000 0.840 28 Q CB -0.329 28.404 28.738 -0.009 0.000 0.898 28 Q HN 0.629 nan 8.270 nan 0.000 0.424 29 A N 0.016 122.849 122.820 0.022 0.000 1.933 29 A HA -0.175 4.146 4.320 0.000 0.000 0.218 29 A C 2.161 179.851 177.584 0.177 0.000 1.175 29 A CA 2.006 54.107 52.037 0.106 0.000 0.628 29 A CB -0.880 18.201 19.000 0.135 0.000 0.814 29 A HN 0.623 nan 8.150 nan 0.000 0.444 30 T N -4.303 110.290 114.554 0.066 0.000 3.067 30 T HA 0.376 4.726 4.350 0.000 0.000 0.257 30 T C 1.320 176.044 174.700 0.040 0.000 1.105 30 T CA 1.067 63.207 62.100 0.067 0.000 1.104 30 T CB -0.221 68.616 68.868 -0.052 0.000 0.925 30 T HN 1.770 nan 8.240 nan 0.000 0.498 31 G N 1.482 110.295 108.800 0.022 0.000 2.272 31 G HA2 -0.218 3.742 3.960 0.000 0.000 0.280 31 G HA3 -0.218 3.742 3.960 0.000 0.000 0.280 31 G C -0.307 174.594 174.900 0.001 0.000 1.067 31 G CA 0.077 45.183 45.100 0.011 0.000 0.902 31 G HN 0.693 nan 8.290 nan 0.000 0.500 32 K N 0.329 120.728 120.400 -0.001 0.000 2.316 32 K HA 0.554 4.874 4.320 0.000 0.000 0.251 32 K C -2.451 174.168 176.600 0.031 0.000 0.934 32 K CA -2.276 54.017 56.287 0.009 0.000 0.802 32 K CB 2.510 35.003 32.500 -0.012 0.000 1.171 32 K HN -0.018 nan 8.250 nan 0.000 0.426 33 P HA 0.021 nan 4.420 nan 0.000 0.269 33 P C -2.194 175.110 177.300 0.006 0.000 1.209 33 P CA -1.202 61.917 63.100 0.033 0.000 0.776 33 P CB 0.108 31.832 31.700 0.039 0.000 0.876 34 P HA -0.150 nan 4.420 nan 0.000 0.220 34 P C 1.290 178.549 177.300 -0.067 0.000 1.148 34 P CA 1.394 64.473 63.100 -0.035 0.000 0.803 34 P CB -0.026 31.654 31.700 -0.034 0.000 0.782 35 Q N -1.480 118.233 119.800 -0.144 0.000 2.248 35 Q HA -0.172 4.169 4.340 0.000 0.000 0.208 35 Q C 1.374 177.182 176.000 -0.320 0.000 0.984 35 Q CA 1.456 57.104 55.803 -0.258 0.000 0.875 35 Q CB -0.915 27.573 28.738 -0.416 0.000 0.910 35 Q HN 0.387 nan 8.270 nan 0.000 0.433 36 Y N -0.800 119.450 120.300 -0.083 0.000 2.466 36 Y HA 0.136 4.686 4.550 0.000 0.000 0.272 36 Y C 0.117 175.955 175.900 -0.103 0.000 1.169 36 Y CA -0.520 57.497 58.100 -0.139 0.000 1.285 36 Y CB 0.610 38.941 38.460 -0.215 0.000 1.078 36 Y HN -0.008 nan 8.280 nan 0.000 0.523 37 I N 0.798 121.400 120.570 0.053 0.000 2.331 37 I HA 0.443 4.613 4.170 0.000 0.000 0.292 37 I C 0.271 176.415 176.117 0.045 0.000 0.998 37 I CA -0.931 60.391 61.300 0.036 0.000 1.267 37 I CB 0.608 38.612 38.000 0.006 0.000 1.386 37 I HN -0.072 nan 8.210 nan 0.000 0.476 38 A N 6.826 129.687 122.820 0.069 0.000 2.342 38 A HA 0.814 5.135 4.320 0.000 0.000 0.323 38 A C -0.737 176.911 177.584 0.106 0.000 1.125 38 A CA -0.489 51.595 52.037 0.079 0.000 0.785 38 A CB 1.585 20.636 19.000 0.086 0.000 1.221 38 A HN 0.438 nan 8.150 nan 0.000 0.463 39 V N 2.314 122.289 119.914 0.101 0.000 2.735 39 V HA 0.492 4.613 4.120 0.000 0.000 0.310 39 V C -0.621 175.568 176.094 0.158 0.000 1.061 39 V CA -0.449 61.934 62.300 0.138 0.000 0.913 39 V CB 1.949 33.832 31.823 0.101 0.000 1.005 39 V HN 1.011 nan 8.190 nan 0.000 0.428 40 H N 2.592 121.669 119.070 0.012 0.000 2.934 40 H HA 0.716 5.273 4.556 0.001 0.000 0.340 40 H C -1.963 173.354 175.328 -0.019 0.000 1.008 40 H CA -0.527 55.518 56.048 -0.004 0.000 1.317 40 H CB 2.059 31.809 29.762 -0.021 0.000 1.670 40 H HN 0.465 nan 8.280 nan 0.000 0.516 41 V N 6.241 126.256 119.914 0.168 0.000 2.448 41 V HA 0.226 4.347 4.120 0.000 0.000 0.295 41 V C -0.337 175.768 176.094 0.018 0.000 1.025 41 V CA -0.691 61.651 62.300 0.070 0.000 0.859 41 V CB 1.676 33.637 31.823 0.230 0.000 0.988 41 V HN 0.562 nan 8.190 nan 0.000 0.431 42 V N 7.449 127.307 119.914 -0.093 0.000 2.276 42 V HA 0.330 4.450 4.120 0.000 0.000 0.268 42 V C -2.206 173.869 176.094 -0.031 0.000 1.032 42 V CA -1.422 60.832 62.300 -0.076 0.000 0.810 42 V CB 1.065 32.779 31.823 -0.182 0.000 1.060 42 V HN 0.699 nan 8.190 nan 0.000 0.446 43 P HA 0.275 nan 4.420 nan 0.000 0.289 43 P C 0.118 177.416 177.300 -0.004 0.000 1.299 43 P CA -0.055 63.042 63.100 -0.004 0.000 0.766 43 P CB 0.449 32.150 31.700 0.001 0.000 1.226 44 D N -2.874 117.522 120.400 -0.007 0.000 2.811 44 D HA -0.138 4.502 4.640 0.000 0.000 0.231 44 D C -0.199 176.100 176.300 -0.002 0.000 1.157 44 D CA 1.027 55.024 54.000 -0.004 0.000 0.716 44 D CB -0.692 40.108 40.800 0.000 0.000 1.077 44 D HN 0.368 nan 8.370 nan 0.000 0.428 45 Q N -0.036 119.761 119.800 -0.005 0.000 2.259 45 Q HA 0.388 4.729 4.340 0.000 0.000 0.246 45 Q C 0.376 176.378 176.000 0.002 0.000 0.920 45 Q CA -0.684 55.118 55.803 -0.002 0.000 0.895 45 Q CB 1.287 30.022 28.738 -0.006 0.000 1.220 45 Q HN 0.202 nan 8.270 nan 0.000 0.439 46 L N 3.459 124.685 121.223 0.005 0.000 2.334 46 L HA 0.269 4.610 4.340 0.000 0.000 0.286 46 L C -0.705 176.172 176.870 0.011 0.000 1.108 46 L CA 0.795 55.640 54.840 0.007 0.000 0.875 46 L CB -0.284 41.778 42.059 0.006 0.000 1.246 46 L HN 0.554 nan 8.230 nan 0.000 0.439 47 M N 3.552 123.162 119.600 0.017 0.000 2.631 47 M HA 0.840 5.320 4.480 0.000 0.000 0.288 47 M C -0.827 175.494 176.300 0.036 0.000 1.260 47 M CA -0.723 54.594 55.300 0.028 0.000 0.842 47 M CB 2.325 34.947 32.600 0.038 0.000 1.743 47 M HN 0.434 nan 8.290 nan 0.000 0.461 48 A N 1.282 124.130 122.820 0.046 0.000 2.520 48 A HA 0.868 5.189 4.320 0.000 0.000 0.298 48 A C -2.216 175.417 177.584 0.083 0.000 1.051 48 A CA -0.455 51.615 52.037 0.056 0.000 0.690 48 A CB 1.469 20.483 19.000 0.025 0.000 1.281 48 A HN 0.721 nan 8.150 nan 0.000 0.402 49 F N 1.814 121.734 119.950 -0.049 0.000 2.539 49 F HA 0.553 5.080 4.527 0.000 0.000 0.328 49 F C 0.981 176.744 175.800 -0.062 0.000 1.148 49 F CA 0.384 58.334 58.000 -0.084 0.000 0.940 49 F CB 1.897 40.813 39.000 -0.140 0.000 1.194 49 F HN 1.538 nan 8.300 nan 0.000 0.438 50 G N 3.247 112.007 108.800 -0.067 0.000 2.179 50 G HA2 0.022 3.983 3.960 0.000 0.000 0.257 50 G HA3 0.022 3.983 3.960 0.000 0.000 0.257 50 G C 1.133 176.056 174.900 0.038 0.000 1.010 50 G CA 0.716 45.833 45.100 0.028 0.000 0.736 50 G HN 2.218 nan 8.290 nan 0.000 0.513 51 G N -1.936 106.874 108.800 0.017 0.000 2.179 51 G HA2 0.032 3.992 3.960 0.000 0.000 0.260 51 G HA3 0.032 3.992 3.960 0.000 0.000 0.260 51 G C 0.602 175.522 174.900 0.033 0.000 0.977 51 G CA 1.494 46.605 45.100 0.019 0.000 0.641 51 G HN 2.282 nan 8.290 nan 0.000 0.533 52 S N -0.227 115.508 115.700 0.057 0.000 2.549 52 S HA 0.675 5.145 4.470 0.000 0.000 0.297 52 S C 1.160 175.791 174.600 0.050 0.000 1.115 52 S CA 0.736 58.965 58.200 0.048 0.000 1.059 52 S CB 1.626 64.855 63.200 0.049 0.000 1.046 52 S HN 1.288 nan 8.310 nan 0.000 0.506 53 S N 2.169 117.887 115.700 0.029 0.000 2.583 53 S HA 0.313 4.783 4.470 0.000 0.000 0.239 53 S C 0.101 174.707 174.600 0.009 0.000 0.966 53 S CA -0.620 57.593 58.200 0.023 0.000 0.973 53 S CB -0.383 62.825 63.200 0.015 0.000 0.794 53 S HN 0.787 nan 8.310 nan 0.000 0.463 54 E N 2.318 122.520 120.200 0.003 0.000 2.391 54 E HA 0.223 4.573 4.350 0.000 0.000 0.255 54 E C -2.605 173.977 176.600 -0.031 0.000 1.187 54 E CA -2.137 54.252 56.400 -0.018 0.000 0.941 54 E CB -0.135 29.549 29.700 -0.026 0.000 1.010 54 E HN 0.159 nan 8.360 nan 0.000 0.458 55 P HA -0.100 nan 4.420 nan 0.000 0.262 55 P C -0.820 176.423 177.300 -0.095 0.000 1.182 55 P CA 0.327 63.392 63.100 -0.059 0.000 0.761 55 P CB 0.174 31.837 31.700 -0.063 0.000 0.795 56 C N 1.550 120.802 119.300 -0.081 0.000 3.332 56 C HA 0.957 5.417 4.460 0.000 0.000 0.329 56 C C -1.226 173.732 174.990 -0.053 0.000 1.434 56 C CA -0.966 57.976 59.018 -0.127 0.000 1.314 56 C CB 1.207 28.903 27.740 -0.074 0.000 1.664 56 C HN 0.659 nan 8.230 nan 0.000 0.457 57 A N 0.708 123.504 122.820 -0.040 0.000 2.547 57 A HA 0.814 5.134 4.320 0.000 0.000 0.297 57 A C -1.703 175.932 177.584 0.084 0.000 1.056 57 A CA -0.426 51.624 52.037 0.022 0.000 0.688 57 A CB 1.066 20.081 19.000 0.025 0.000 1.282 57 A HN 1.137 nan 8.150 nan 0.000 0.400 58 L N 1.616 122.887 121.223 0.081 0.000 2.343 58 L HA 0.537 4.877 4.340 0.000 0.000 0.278 58 L C -0.811 176.073 176.870 0.024 0.000 0.996 58 L CA -0.487 54.423 54.840 0.118 0.000 0.831 58 L CB 1.498 43.629 42.059 0.119 0.000 1.232 58 L HN 0.838 nan 8.230 nan 0.000 0.413 59 C N 0.843 120.155 119.300 0.019 0.000 2.771 59 C HA 0.849 5.310 4.460 0.000 0.000 0.333 59 C C 0.114 175.051 174.990 -0.088 0.000 1.267 59 C CA -0.713 58.235 59.018 -0.118 0.000 1.721 59 C CB 2.056 29.750 27.740 -0.077 0.000 2.222 59 C HN 0.777 nan 8.230 nan 0.000 0.485 60 S N 0.437 116.046 115.700 -0.151 0.000 2.546 60 S HA 0.710 5.181 4.470 0.000 0.000 0.272 60 S C -1.554 173.098 174.600 0.086 0.000 1.140 60 S CA -0.360 57.832 58.200 -0.014 0.000 0.920 60 S CB 1.608 64.896 63.200 0.145 0.000 1.083 60 S HN 0.633 nan 8.310 nan 0.000 0.476 61 L N 3.620 124.886 121.223 0.072 0.000 2.372 61 L HA 0.581 4.921 4.340 0.000 0.000 0.273 61 L C -1.603 175.363 176.870 0.161 0.000 0.989 61 L CA -0.134 54.847 54.840 0.235 0.000 0.841 61 L CB 0.711 42.914 42.059 0.241 0.000 1.225 61 L HN 0.732 nan 8.230 nan 0.000 0.414 62 H N 2.526 121.739 119.070 0.237 0.000 2.488 62 H HA 0.758 5.314 4.556 0.000 0.000 0.322 62 H C -0.597 174.805 175.328 0.122 0.000 1.078 62 H CA -0.160 56.017 56.048 0.216 0.000 1.260 62 H CB 1.710 31.542 29.762 0.117 0.000 1.425 62 H HN 0.558 nan 8.280 nan 0.000 0.471 63 S N 2.877 118.695 115.700 0.197 0.000 2.540 63 S HA 0.406 4.876 4.470 0.000 0.000 0.275 63 S C -0.701 173.924 174.600 0.042 0.000 1.123 63 S CA -0.821 57.426 58.200 0.079 0.000 0.907 63 S CB 0.689 63.919 63.200 0.049 0.000 1.081 63 S HN 0.568 nan 8.310 nan 0.000 0.476 64 I N 4.792 125.333 120.570 -0.049 0.000 2.311 64 I HA 0.419 4.590 4.170 0.000 0.000 0.297 64 I C 1.165 177.246 176.117 -0.060 0.000 1.131 64 I CA 0.526 61.783 61.300 -0.072 0.000 1.289 64 I CB -0.591 37.291 38.000 -0.196 0.000 1.446 64 I HN 1.019 nan 8.210 nan 0.000 0.524 65 G N 5.606 114.400 108.800 -0.009 0.000 2.782 65 G HA2 -0.254 3.706 3.960 0.000 0.000 0.228 65 G HA3 -0.254 3.706 3.960 0.000 0.000 0.228 65 G C 0.233 175.147 174.900 0.023 0.000 1.372 65 G CA -0.482 44.617 45.100 -0.003 0.000 0.862 65 G HN 0.625 nan 8.290 nan 0.000 0.547 66 K N -2.106 118.311 120.400 0.030 0.000 3.160 66 K HA -0.143 4.177 4.320 0.000 0.000 0.280 66 K C 0.301 176.988 176.600 0.145 0.000 1.154 66 K CA 1.526 57.860 56.287 0.079 0.000 0.822 66 K CB -1.272 31.288 32.500 0.099 0.000 1.239 66 K HN 0.895 nan 8.250 nan 0.000 0.489 67 I N 0.162 120.777 120.570 0.075 0.000 2.406 67 I HA 0.704 4.874 4.170 0.000 0.000 0.290 67 I C 0.885 176.982 176.117 -0.032 0.000 0.999 67 I CA -0.173 61.162 61.300 0.059 0.000 1.124 67 I CB 1.522 39.569 38.000 0.079 0.000 1.289 67 I HN 0.248 nan 8.210 nan 0.000 0.441 68 G N 2.944 111.676 108.800 -0.114 0.000 2.466 68 G HA2 0.421 4.382 3.960 0.000 0.000 0.291 68 G HA3 0.421 4.382 3.960 0.000 0.000 0.291 68 G C 0.447 175.240 174.900 -0.179 0.000 1.460 68 G CA -0.092 44.934 45.100 -0.123 0.000 0.791 68 G HN 0.685 nan 8.290 nan 0.000 0.505 69 G N 0.173 108.892 108.800 -0.135 0.000 2.553 69 G HA2 0.074 4.034 3.960 0.000 0.000 0.218 69 G HA3 0.074 4.034 3.960 0.000 0.000 0.218 69 G C 2.000 176.795 174.900 -0.175 0.000 1.195 69 G CA 2.590 47.609 45.100 -0.135 0.000 0.779 69 G HN 1.595 nan 8.290 nan 0.000 0.577 70 A N -0.048 122.668 122.820 -0.174 0.000 1.897 70 A HA 0.018 4.338 4.320 0.000 0.000 0.215 70 A C 2.363 179.764 177.584 -0.305 0.000 1.181 70 A CA 1.843 53.765 52.037 -0.193 0.000 0.620 70 A CB -0.378 18.532 19.000 -0.149 0.000 0.821 70 A HN 0.469 nan 8.150 nan 0.000 0.443 71 Q N -0.154 119.412 119.800 -0.391 0.000 2.084 71 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 71 Q C 1.748 177.101 176.000 -1.078 0.000 0.978 71 Q CA 1.504 56.878 55.803 -0.716 0.000 0.844 71 Q CB -0.223 28.154 28.738 -0.601 0.000 0.898 71 Q HN 0.608 nan 8.270 nan 0.000 0.426 72 N N 0.474 118.738 118.700 -0.728 0.000 2.223 72 N HA -0.107 4.633 4.740 0.000 0.000 0.185 72 N C 1.494 176.733 175.510 -0.452 0.000 1.016 72 N CA 0.993 53.566 53.050 -0.795 0.000 0.863 72 N CB -0.125 37.897 38.487 -0.775 0.000 0.983 72 N HN 0.189 nan 8.380 nan 0.000 0.429 73 R N 0.435 120.748 120.500 -0.311 0.000 2.075 73 R HA -0.021 4.320 4.340 0.000 0.000 0.232 73 R C 2.227 178.447 176.300 -0.133 0.000 1.126 73 R CA 1.592 57.598 56.100 -0.156 0.000 0.963 73 R CB -0.203 30.021 30.300 -0.125 0.000 0.858 73 R HN 0.335 nan 8.270 nan 0.000 0.435 74 S N -0.006 115.557 115.700 -0.229 0.000 2.383 74 S HA -0.121 4.350 4.470 0.000 0.000 0.227 74 S C 1.752 176.328 174.600 -0.040 0.000 1.026 74 S CA 0.783 58.892 58.200 -0.153 0.000 0.981 74 S CB -0.503 62.578 63.200 -0.198 0.000 0.818 74 S HN 0.233 nan 8.310 nan 0.000 0.472 75 Y N 2.848 123.099 120.300 -0.081 0.000 2.181 75 Y HA -0.029 4.521 4.550 0.000 0.000 0.288 75 Y C 3.014 178.952 175.900 0.064 0.000 1.146 75 Y CA 0.278 58.362 58.100 -0.026 0.000 1.164 75 Y CB -1.293 37.151 38.460 -0.027 0.000 0.982 75 Y HN 0.251 nan 8.280 nan 0.000 0.515 76 S N -0.328 115.528 115.700 0.259 0.000 2.383 76 S HA -0.181 4.290 4.470 0.000 0.000 0.227 76 S C 2.044 176.723 174.600 0.132 0.000 1.026 76 S CA 1.346 59.690 58.200 0.239 0.000 0.981 76 S CB -0.192 63.144 63.200 0.227 0.000 0.818 76 S HN 0.400 nan 8.310 nan 0.000 0.472 77 K N 0.895 121.343 120.400 0.081 0.000 2.026 77 K HA -0.083 4.237 4.320 0.000 0.000 0.208 77 K C 2.164 178.795 176.600 0.050 0.000 1.048 77 K CA 1.140 57.457 56.287 0.050 0.000 0.929 77 K CB -0.298 32.214 32.500 0.020 0.000 0.713 77 K HN 0.230 nan 8.250 nan 0.000 0.439 78 L N 0.858 122.114 121.223 0.055 0.000 1.994 78 L HA -0.165 4.175 4.340 0.000 0.000 0.208 78 L C 1.929 178.815 176.870 0.027 0.000 1.071 78 L CA 1.494 56.357 54.840 0.038 0.000 0.745 78 L CB -0.537 41.548 42.059 0.043 0.000 0.892 78 L HN 0.165 nan 8.230 nan 0.000 0.431 79 L N -0.539 120.701 121.223 0.029 0.000 2.046 79 L HA -0.221 4.119 4.340 0.000 0.000 0.208 79 L C 2.679 179.600 176.870 0.085 0.000 1.077 79 L CA 1.602 56.449 54.840 0.010 0.000 0.747 79 L CB -1.678 40.370 42.059 -0.017 0.000 0.896 79 L HN 0.437 nan 8.230 nan 0.000 0.432 80 C N -0.705 118.650 119.300 0.091 0.000 2.440 80 C HA -0.048 4.412 4.460 0.000 0.000 0.278 80 C C 2.835 177.861 174.990 0.060 0.000 1.295 80 C CA 0.518 59.583 59.018 0.078 0.000 1.738 80 C CB -1.551 26.228 27.740 0.065 0.000 1.987 80 C HN 0.682 nan 8.230 nan 0.000 0.492 81 G N 0.366 109.198 108.800 0.053 0.000 2.418 81 G HA2 -0.162 3.799 3.960 0.000 0.000 0.217 81 G HA3 -0.162 3.799 3.960 0.000 0.000 0.217 81 G C 1.424 176.360 174.900 0.061 0.000 1.158 81 G CA 0.653 45.779 45.100 0.044 0.000 0.771 81 G HN 0.340 nan 8.290 nan 0.000 0.545 82 L N 0.456 121.728 121.223 0.083 0.000 2.017 82 L HA 0.106 4.446 4.340 0.000 0.000 0.208 82 L C 2.936 179.917 176.870 0.185 0.000 1.073 82 L CA 1.092 56.016 54.840 0.139 0.000 0.745 82 L CB -0.969 41.175 42.059 0.142 0.000 0.894 82 L HN 0.202 nan 8.230 nan 0.000 0.432 83 L N -1.384 119.940 121.223 0.170 0.000 2.141 83 L HA -0.155 4.185 4.340 0.000 0.000 0.209 83 L C 2.585 179.481 176.870 0.042 0.000 1.094 83 L CA 0.985 55.906 54.840 0.136 0.000 0.763 83 L CB -0.748 41.391 42.059 0.134 0.000 0.908 83 L HN 0.238 nan 8.230 nan 0.000 0.437 84 A N -0.104 122.737 122.820 0.034 0.000 1.855 84 A HA -0.229 4.091 4.320 0.000 0.000 0.215 84 A C 2.299 179.882 177.584 -0.001 0.000 1.191 84 A CA 1.691 53.730 52.037 0.003 0.000 0.613 84 A CB -0.454 18.547 19.000 0.003 0.000 0.829 84 A HN 0.425 nan 8.150 nan 0.000 0.442 85 E N -0.921 119.291 120.200 0.019 0.000 2.047 85 E HA -0.199 4.151 4.350 0.000 0.000 0.191 85 E C 2.271 178.872 176.600 0.001 0.000 0.987 85 E CA 1.081 57.491 56.400 0.015 0.000 0.799 85 E CB 0.010 29.730 29.700 0.035 0.000 0.752 85 E HN 0.390 nan 8.360 nan 0.000 0.449 86 R N -0.245 120.259 120.500 0.007 0.000 2.080 86 R HA 0.143 4.483 4.340 0.000 0.000 0.222 86 R C 1.934 178.122 176.300 -0.187 0.000 1.107 86 R CA 0.848 56.905 56.100 -0.071 0.000 0.980 86 R CB 0.126 30.402 30.300 -0.041 0.000 0.879 86 R HN 0.210 nan 8.270 nan 0.000 0.439 87 L N 0.176 121.296 121.223 -0.172 0.000 2.693 87 L HA 0.271 4.611 4.340 0.000 0.000 0.235 87 L C -0.266 176.543 176.870 -0.102 0.000 1.127 87 L CA -0.274 54.458 54.840 -0.182 0.000 0.914 87 L CB 0.353 42.290 42.059 -0.202 0.000 1.193 87 L HN 0.105 nan 8.230 nan 0.000 0.502 88 R N 0.210 120.667 120.500 -0.071 0.000 3.531 88 R HA -0.134 4.206 4.340 0.000 0.000 0.280 88 R C -0.507 175.759 176.300 -0.057 0.000 1.130 88 R CA 0.662 56.729 56.100 -0.054 0.000 0.757 88 R CB -3.080 27.188 30.300 -0.054 0.000 1.218 88 R HN 0.341 nan 8.270 nan 0.000 0.454 89 I N 0.500 121.037 120.570 -0.056 0.000 2.336 89 I HA 0.144 4.315 4.170 0.000 0.000 0.292 89 I C 1.053 177.124 176.117 -0.076 0.000 0.991 89 I CA -0.503 60.754 61.300 -0.072 0.000 1.227 89 I CB 1.786 39.746 38.000 -0.067 0.000 1.366 89 I HN 0.070 nan 8.210 nan 0.000 0.466 90 S N 7.267 122.905 115.700 -0.103 0.000 2.533 90 S HA 0.155 4.626 4.470 0.000 0.000 0.282 90 S C -1.457 173.065 174.600 -0.129 0.000 1.304 90 S CA -1.015 57.123 58.200 -0.104 0.000 1.063 90 S CB 0.821 63.951 63.200 -0.117 0.000 0.881 90 S HN 0.370 nan 8.310 nan 0.000 0.493 91 P HA -0.134 nan 4.420 nan 0.000 0.217 91 P C 0.696 177.934 177.300 -0.104 0.000 1.148 91 P CA 1.129 64.192 63.100 -0.062 0.000 0.828 91 P CB -0.018 31.671 31.700 -0.018 0.000 0.783 92 D N -1.573 118.746 120.400 -0.134 0.000 2.349 92 D HA -0.080 4.560 4.640 0.000 0.000 0.224 92 D C 0.935 176.971 176.300 -0.440 0.000 1.029 92 D CA 0.408 54.312 54.000 -0.159 0.000 0.879 92 D CB -0.514 40.243 40.800 -0.072 0.000 0.906 92 D HN 0.165 nan 8.370 nan 0.000 0.528 93 R N 0.026 120.143 120.500 -0.639 0.000 2.700 93 R HA 0.351 4.691 4.340 0.000 0.000 0.377 93 R C -0.926 174.692 176.300 -1.137 0.000 1.130 93 R CA -0.243 55.049 56.100 -1.347 0.000 1.055 93 R CB 1.429 31.262 30.300 -0.778 0.000 1.387 93 R HN -0.020 nan 8.270 nan 0.000 0.580 94 V N 1.154 120.670 119.914 -0.665 0.000 2.638 94 V HA 0.397 4.517 4.120 0.000 0.000 0.306 94 V C -1.178 174.970 176.094 0.090 0.000 1.052 94 V CA -0.899 61.283 62.300 -0.196 0.000 0.885 94 V CB 2.148 33.944 31.823 -0.045 0.000 0.999 94 V HN 0.081 nan 8.190 nan 0.000 0.424 95 Y N 4.292 124.719 120.300 0.212 0.000 2.409 95 Y HA 0.716 5.266 4.550 0.000 0.000 0.343 95 Y C -0.063 175.875 175.900 0.063 0.000 0.973 95 Y CA -1.803 56.399 58.100 0.171 0.000 1.064 95 Y CB 2.025 40.595 38.460 0.183 0.000 1.207 95 Y HN 0.438 nan 8.280 nan 0.000 0.452 96 I N 3.547 124.207 120.570 0.149 0.000 2.468 96 I HA 0.308 4.478 4.170 0.000 0.000 0.285 96 I C -0.715 175.176 176.117 -0.376 0.000 1.039 96 I CA -0.511 60.729 61.300 -0.100 0.000 1.074 96 I CB 1.421 39.337 38.000 -0.141 0.000 1.228 96 I HN 0.528 nan 8.210 nan 0.000 0.436 97 N N 5.684 124.172 118.700 -0.354 0.000 2.434 97 N HA 0.384 5.124 4.740 0.000 0.000 0.272 97 N C -1.432 173.630 175.510 -0.747 0.000 1.040 97 N CA -0.568 52.199 53.050 -0.472 0.000 0.956 97 N CB 1.099 39.415 38.487 -0.285 0.000 1.108 97 N HN 0.367 nan 8.380 nan 0.000 0.481 98 Y N 2.024 122.046 120.300 -0.463 0.000 2.330 98 Y HA 0.311 4.861 4.550 0.000 0.000 0.336 98 Y C -0.653 174.861 175.900 -0.643 0.000 1.036 98 Y CA -0.453 57.426 58.100 -0.369 0.000 1.125 98 Y CB 0.694 39.081 38.460 -0.122 0.000 1.194 98 Y HN 0.412 nan 8.280 nan 0.000 0.469 99 Y N 1.272 121.577 120.300 0.007 0.000 2.346 99 Y HA 0.234 4.784 4.550 0.000 0.000 0.332 99 Y C -0.564 175.373 175.900 0.062 0.000 0.985 99 Y CA -1.478 56.615 58.100 -0.013 0.000 1.112 99 Y CB 1.432 39.812 38.460 -0.133 0.000 1.170 99 Y HN 0.491 nan 8.280 nan 0.000 0.447 100 D N 4.300 124.814 120.400 0.189 0.000 2.411 100 D HA 0.200 4.840 4.640 0.000 0.000 0.225 100 D C -0.539 175.846 176.300 0.143 0.000 1.156 100 D CA -0.191 53.890 54.000 0.135 0.000 0.874 100 D CB 0.573 41.423 40.800 0.084 0.000 1.034 100 D HN 0.316 nan 8.370 nan 0.000 0.502 101 M N 2.733 122.418 119.600 0.141 0.000 2.211 101 M HA 0.171 4.651 4.480 0.000 0.000 0.356 101 M C 0.567 176.912 176.300 0.075 0.000 1.216 101 M CA -0.446 54.928 55.300 0.123 0.000 1.134 101 M CB 0.662 33.338 32.600 0.127 0.000 1.564 101 M HN 0.327 nan 8.290 nan 0.000 0.463 102 N N 1.348 120.092 118.700 0.074 0.000 2.530 102 N HA 0.203 4.943 4.740 0.000 0.000 0.273 102 N C 0.594 176.146 175.510 0.070 0.000 1.173 102 N CA 0.218 53.303 53.050 0.059 0.000 0.967 102 N CB 1.384 39.905 38.487 0.057 0.000 1.109 102 N HN 0.722 nan 8.380 nan 0.000 0.453 103 A N 3.867 126.726 122.820 0.066 0.000 1.978 103 A HA -0.128 4.192 4.320 0.000 0.000 0.220 103 A C 1.994 179.670 177.584 0.153 0.000 1.170 103 A CA 1.961 54.068 52.037 0.117 0.000 0.636 103 A CB -0.729 18.335 19.000 0.106 0.000 0.810 103 A HN 0.799 nan 8.150 nan 0.000 0.448 104 A N -0.473 122.407 122.820 0.101 0.000 2.172 104 A HA -0.054 4.267 4.320 0.000 0.000 0.216 104 A C 1.309 178.941 177.584 0.079 0.000 1.154 104 A CA 1.182 53.269 52.037 0.083 0.000 0.701 104 A CB -0.298 18.736 19.000 0.057 0.000 0.789 104 A HN 0.503 nan 8.150 nan 0.000 0.465 105 N N -0.265 118.488 118.700 0.088 0.000 2.273 105 N HA 0.217 4.957 4.740 0.000 0.000 0.231 105 N C -0.946 174.621 175.510 0.095 0.000 1.134 105 N CA 0.286 53.381 53.050 0.075 0.000 0.856 105 N CB 1.246 39.771 38.487 0.063 0.000 1.068 105 N HN 0.122 nan 8.380 nan 0.000 0.510 106 V N 0.271 120.275 119.914 0.151 0.000 2.419 106 V HA 0.541 4.662 4.120 0.000 0.000 0.287 106 V C 0.524 176.755 176.094 0.228 0.000 1.017 106 V CA -1.120 61.308 62.300 0.214 0.000 0.844 106 V CB 1.479 33.486 31.823 0.308 0.000 1.011 106 V HN 0.132 nan 8.190 nan 0.000 0.429 107 G N 3.016 111.903 108.800 0.144 0.000 2.420 107 G HA2 0.557 4.517 3.960 0.000 0.000 0.284 107 G HA3 0.557 4.517 3.960 0.000 0.000 0.284 107 G C -1.437 173.560 174.900 0.161 0.000 1.177 107 G CA -0.349 44.800 45.100 0.083 0.000 0.841 107 G HN 0.856 nan 8.290 nan 0.000 0.527 108 W N 1.971 123.151 121.300 -0.200 0.000 3.645 108 W HA 0.377 5.037 4.660 0.000 0.000 0.285 108 W C -0.080 176.318 176.519 -0.202 0.000 1.266 108 W CA -0.849 56.385 57.345 -0.186 0.000 1.212 108 W CB 0.529 29.812 29.460 -0.296 0.000 1.306 108 W HN 0.796 nan 8.180 nan 0.000 0.552 109 N N 4.620 122.745 118.700 -0.958 0.000 2.699 109 N HA -0.346 4.394 4.740 0.000 0.000 0.256 109 N C 0.250 175.456 175.510 -0.507 0.000 0.993 109 N CA 1.707 54.175 53.050 -0.969 0.000 0.759 109 N CB -0.929 36.487 38.487 -1.785 0.000 0.906 109 N HN 0.873 nan 8.380 nan 0.000 0.541 110 N N -1.850 116.663 118.700 -0.311 0.000 2.909 110 N HA -0.218 4.522 4.740 0.000 0.000 0.242 110 N C -0.455 174.966 175.510 -0.149 0.000 0.975 110 N CA 1.186 54.121 53.050 -0.191 0.000 0.921 110 N CB -0.817 37.564 38.487 -0.177 0.000 1.112 110 N HN 0.510 nan 8.380 nan 0.000 0.581 111 S N -2.007 113.596 115.700 -0.162 0.000 3.070 111 S HA 0.750 5.220 4.470 0.000 0.000 0.320 111 S C -0.815 173.726 174.600 -0.099 0.000 1.215 111 S CA 0.137 58.273 58.200 -0.107 0.000 0.956 111 S CB 1.220 64.362 63.200 -0.097 0.000 1.337 111 S HN 0.290 nan 8.310 nan 0.000 0.639 112 T N -0.965 113.542 114.554 -0.079 0.000 2.858 112 T HA 0.646 4.996 4.350 0.000 0.000 0.285 112 T C -0.185 174.447 174.700 -0.115 0.000 1.052 112 T CA -0.440 61.620 62.100 -0.067 0.000 1.009 112 T CB 0.532 69.416 68.868 0.026 0.000 1.241 112 T HN 0.326 nan 8.240 nan 0.000 0.542 113 F N 1.068 121.076 119.950 0.096 0.000 2.804 113 F HA 0.498 5.025 4.527 0.000 0.000 0.303 113 F C 1.871 177.687 175.800 0.027 0.000 1.154 113 F CA -0.189 57.842 58.000 0.051 0.000 1.401 113 F CB -0.805 38.176 39.000 -0.030 0.000 1.106 113 F HN 0.813 nan 8.300 nan 0.000 0.568 114 A N 0.000 122.911 122.820 0.151 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.097 52.037 0.100 0.000 0.836 114 A CB 0.000 19.041 19.000 0.068 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486