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_B 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 0.000 177.170 177.300 -0.217 0.000 1.155 0 P CA 0.000 62.818 63.100 -0.469 0.000 0.800 0 P CB 0.000 31.218 31.700 -0.804 0.000 0.726 1 A N 1.393 124.166 122.820 -0.079 0.000 2.589 1 A HA 0.863 5.183 4.320 0.000 0.000 0.296 1 A C -1.633 175.989 177.584 0.063 0.000 1.062 1 A CA -0.687 51.350 52.037 -0.001 0.000 0.686 1 A CB 1.389 20.373 19.000 -0.027 0.000 1.282 1 A HN 0.412 nan 8.150 nan 0.000 0.404 2 M N 1.399 121.080 119.600 0.136 0.000 2.393 2 M HA 0.646 5.126 4.480 0.000 0.000 0.299 2 M C -1.217 175.250 176.300 0.277 0.000 1.103 2 M CA -0.135 55.270 55.300 0.173 0.000 0.910 2 M CB 2.348 35.032 32.600 0.141 0.000 1.659 2 M HN 0.657 nan 8.290 nan 0.000 0.445 3 F N 4.361 124.356 119.950 0.075 0.000 2.539 3 F HA 0.754 5.281 4.527 0.000 0.000 0.318 3 F C -1.789 174.056 175.800 0.074 0.000 1.135 3 F CA -1.049 56.985 58.000 0.058 0.000 0.915 3 F CB 1.127 40.124 39.000 -0.006 0.000 1.176 3 F HN 0.379 nan 8.300 nan 0.000 0.440 4 I N 6.781 126.958 120.570 -0.655 0.000 2.509 4 I HA 0.524 4.694 4.170 0.000 0.000 0.293 4 I C -0.900 174.729 176.117 -0.815 0.000 1.020 4 I CA -1.168 59.806 61.300 -0.542 0.000 1.088 4 I CB 1.361 39.201 38.000 -0.266 0.000 1.267 4 I HN 0.281 nan 8.210 nan 0.000 0.430 5 V N 5.335 124.934 119.914 -0.525 0.000 2.444 5 V HA 0.428 4.548 4.120 0.000 0.000 0.294 5 V C -0.384 175.600 176.094 -0.183 0.000 1.022 5 V CA -0.700 61.417 62.300 -0.305 0.000 0.850 5 V CB 1.665 33.457 31.823 -0.052 0.000 0.992 5 V HN 0.709 nan 8.190 nan 0.000 0.426 6 N N 2.145 120.770 118.700 -0.126 0.000 2.417 6 N HA 0.703 5.443 4.740 0.000 0.000 0.274 6 N C -0.560 174.931 175.510 -0.031 0.000 0.987 6 N CA -0.284 52.715 53.050 -0.086 0.000 0.912 6 N CB 2.097 40.542 38.487 -0.069 0.000 1.177 6 N HN 0.731 nan 8.380 nan 0.000 0.490 7 T N -0.000 114.539 114.554 -0.024 0.000 2.883 7 T HA 0.271 4.621 4.350 0.000 0.000 0.301 7 T C -0.095 174.597 174.700 -0.013 0.000 1.158 7 T CA -0.770 61.323 62.100 -0.012 0.000 1.007 7 T CB 0.744 69.604 68.868 -0.014 0.000 1.186 7 T HN 0.611 nan 8.240 nan 0.000 0.499 8 N N 1.774 120.467 118.700 -0.011 0.000 2.336 8 N HA 0.071 4.811 4.740 0.000 0.000 0.189 8 N C 0.399 175.897 175.510 -0.020 0.000 1.113 8 N CA -0.022 53.021 53.050 -0.010 0.000 0.858 8 N CB -0.265 38.220 38.487 -0.003 0.000 0.970 8 N HN 0.299 nan 8.380 nan 0.000 0.471 9 V N 3.578 123.473 119.914 -0.031 0.000 2.655 9 V HA 0.132 4.252 4.120 0.000 0.000 0.300 9 V C -1.758 174.313 176.094 -0.038 0.000 1.044 9 V CA -1.105 61.169 62.300 -0.044 0.000 1.095 9 V CB 0.874 32.657 31.823 -0.067 0.000 0.952 9 V HN 0.228 nan 8.190 nan 0.000 0.485 10 P HA 0.102 nan 4.420 nan 0.000 0.272 10 P C 0.348 177.628 177.300 -0.032 0.000 1.223 10 P CA -0.400 62.684 63.100 -0.027 0.000 0.784 10 P CB 0.864 32.550 31.700 -0.024 0.000 0.923 11 R N 3.549 124.038 120.500 -0.018 0.000 2.103 11 R HA -0.191 4.149 4.340 0.000 0.000 0.242 11 R C 2.122 178.411 176.300 -0.019 0.000 1.142 11 R CA 2.443 58.536 56.100 -0.011 0.000 0.960 11 R CB -1.627 28.676 30.300 0.004 0.000 0.858 11 R HN 0.549 nan 8.270 nan 0.000 0.439 12 A N -0.888 121.920 122.820 -0.019 0.000 2.125 12 A HA -0.050 4.270 4.320 0.000 0.000 0.219 12 A C 1.937 179.499 177.584 -0.037 0.000 1.156 12 A CA 1.660 53.684 52.037 -0.021 0.000 0.671 12 A CB -0.321 18.670 19.000 -0.016 0.000 0.794 12 A HN 0.408 nan 8.150 nan 0.000 0.459 13 S N -0.719 114.948 115.700 -0.055 0.000 2.558 13 S HA 0.133 4.604 4.470 0.000 0.000 0.217 13 S C 0.424 174.945 174.600 -0.133 0.000 0.975 13 S CA -0.067 58.085 58.200 -0.081 0.000 0.912 13 S CB 0.056 63.208 63.200 -0.081 0.000 0.776 13 S HN 0.230 nan 8.310 nan 0.000 0.526 14 V N 5.636 125.472 119.914 -0.130 0.000 2.405 14 V HA 0.206 4.326 4.120 0.000 0.000 0.264 14 V C -1.823 174.206 176.094 -0.108 0.000 1.048 14 V CA -1.923 60.255 62.300 -0.203 0.000 0.966 14 V CB 0.080 31.837 31.823 -0.110 0.000 1.015 14 V HN 0.237 nan 8.190 nan 0.000 0.477 15 P HA 0.144 nan 4.420 nan 0.000 0.272 15 P C -0.486 176.855 177.300 0.069 0.000 1.223 15 P CA -0.450 62.641 63.100 -0.015 0.000 0.784 15 P CB 0.796 32.490 31.700 -0.011 0.000 0.923 16 D N 0.594 121.030 120.400 0.061 0.000 2.443 16 D HA 0.238 4.878 4.640 0.000 0.000 0.239 16 D C 1.620 177.982 176.300 0.104 0.000 1.136 16 D CA 1.559 55.605 54.000 0.076 0.000 0.879 16 D CB 0.056 40.886 40.800 0.050 0.000 1.195 16 D HN 0.721 nan 8.370 nan 0.000 0.443 17 G N 1.706 110.573 108.800 0.112 0.000 2.176 17 G HA2 -0.370 3.590 3.960 0.000 0.000 0.253 17 G HA3 -0.370 3.590 3.960 0.000 0.000 0.253 17 G C 0.901 175.892 174.900 0.150 0.000 0.979 17 G CA 0.276 45.438 45.100 0.104 0.000 0.641 17 G HN 0.470 nan 8.290 nan 0.000 0.530 18 F N 0.983 120.952 119.950 0.032 0.000 2.095 18 F HA 0.071 4.598 4.527 0.000 0.000 0.298 18 F C 2.430 178.263 175.800 0.054 0.000 1.104 18 F CA 2.300 60.325 58.000 0.042 0.000 1.232 18 F CB -0.403 38.623 39.000 0.045 0.000 0.987 18 F HN 0.161 nan 8.300 nan 0.000 0.475 19 L N -0.361 120.867 121.223 0.008 0.000 2.083 19 L HA -0.189 4.151 4.340 0.000 0.000 0.209 19 L C 2.555 179.376 176.870 -0.080 0.000 1.083 19 L CA 1.764 56.555 54.840 -0.082 0.000 0.752 19 L CB -1.325 40.752 42.059 0.031 0.000 0.899 19 L HN 0.044 nan 8.230 nan 0.000 0.433 20 S N -1.081 114.601 115.700 -0.029 0.000 2.368 20 S HA -0.203 4.267 4.470 0.000 0.000 0.224 20 S C 1.950 176.519 174.600 -0.051 0.000 1.029 20 S CA 1.165 59.350 58.200 -0.025 0.000 0.988 20 S CB -0.162 63.040 63.200 0.003 0.000 0.838 20 S HN 0.501 nan 8.310 nan 0.000 0.462 21 E N 1.093 121.256 120.200 -0.062 0.000 2.077 21 E HA -0.121 4.229 4.350 0.000 0.000 0.193 21 E C 1.966 178.486 176.600 -0.134 0.000 0.989 21 E CA 0.859 57.218 56.400 -0.069 0.000 0.800 21 E CB -0.154 29.533 29.700 -0.021 0.000 0.746 21 E HN 0.406 nan 8.360 nan 0.000 0.452 22 L N 0.370 121.447 121.223 -0.244 0.000 2.046 22 L HA -0.188 4.152 4.340 0.000 0.000 0.208 22 L C 2.662 179.438 176.870 -0.157 0.000 1.077 22 L CA 1.644 56.330 54.840 -0.256 0.000 0.747 22 L CB -0.588 41.279 42.059 -0.321 0.000 0.896 22 L HN 0.240 nan 8.230 nan 0.000 0.432 23 T N -0.884 113.608 114.554 -0.104 0.000 2.684 23 T HA -0.238 4.112 4.350 0.000 0.000 0.267 23 T C 1.884 176.546 174.700 -0.063 0.000 1.036 23 T CA 1.402 63.465 62.100 -0.062 0.000 1.148 23 T CB -0.178 68.669 68.868 -0.035 0.000 0.863 23 T HN 0.408 nan 8.240 nan 0.000 0.436 24 Q N 0.331 120.095 119.800 -0.060 0.000 2.046 24 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 24 Q C 2.698 178.665 176.000 -0.054 0.000 0.975 24 Q CA 0.864 56.639 55.803 -0.047 0.000 0.836 24 Q CB -0.139 28.579 28.738 -0.034 0.000 0.896 24 Q HN 0.420 nan 8.270 nan 0.000 0.428 25 Q N 0.573 120.330 119.800 -0.072 0.000 2.124 25 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 25 Q C 2.154 178.099 176.000 -0.093 0.000 0.977 25 Q CA 1.077 56.836 55.803 -0.073 0.000 0.850 25 Q CB -0.142 28.545 28.738 -0.086 0.000 0.901 25 Q HN 0.418 nan 8.270 nan 0.000 0.429 26 L N -0.194 120.948 121.223 -0.135 0.000 2.156 26 L HA -0.063 4.277 4.340 0.000 0.000 0.208 26 L C 2.351 179.154 176.870 -0.111 0.000 1.095 26 L CA 0.766 55.503 54.840 -0.172 0.000 0.770 26 L CB -0.478 41.451 42.059 -0.217 0.000 0.914 26 L HN 0.096 nan 8.230 nan 0.000 0.439 27 A N -0.510 122.267 122.820 -0.071 0.000 1.898 27 A HA -0.269 4.051 4.320 0.000 0.000 0.216 27 A C 2.224 179.792 177.584 -0.027 0.000 1.181 27 A CA 1.676 53.688 52.037 -0.041 0.000 0.620 27 A CB -0.471 18.511 19.000 -0.029 0.000 0.819 27 A HN 0.427 nan 8.150 nan 0.000 0.442 28 Q N -0.745 119.039 119.800 -0.026 0.000 2.050 28 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 28 Q C 2.281 178.288 176.000 0.011 0.000 0.980 28 Q CA 1.575 57.373 55.803 -0.009 0.000 0.840 28 Q CB -0.331 28.400 28.738 -0.011 0.000 0.898 28 Q HN 0.624 nan 8.270 nan 0.000 0.424 29 A N 0.025 122.855 122.820 0.017 0.000 1.902 29 A HA -0.180 4.140 4.320 0.000 0.000 0.217 29 A C 2.173 179.859 177.584 0.170 0.000 1.181 29 A CA 2.035 54.133 52.037 0.101 0.000 0.623 29 A CB -0.929 18.147 19.000 0.127 0.000 0.818 29 A HN 0.628 nan 8.150 nan 0.000 0.443 30 T N -4.267 110.320 114.554 0.055 0.000 3.067 30 T HA 0.371 4.721 4.350 0.000 0.000 0.257 30 T C 1.342 176.065 174.700 0.038 0.000 1.105 30 T CA 1.085 63.221 62.100 0.060 0.000 1.104 30 T CB -0.237 68.594 68.868 -0.063 0.000 0.925 30 T HN 1.777 nan 8.240 nan 0.000 0.498 31 G N 1.448 110.260 108.800 0.019 0.000 2.256 31 G HA2 -0.221 3.739 3.960 0.000 0.000 0.272 31 G HA3 -0.221 3.739 3.960 0.000 0.000 0.272 31 G C -0.292 174.608 174.900 -0.000 0.000 1.076 31 G CA 0.092 45.197 45.100 0.009 0.000 0.882 31 G HN 0.693 nan 8.290 nan 0.000 0.497 32 K N 0.374 120.772 120.400 -0.003 0.000 2.316 32 K HA 0.555 4.875 4.320 0.000 0.000 0.251 32 K C -2.445 174.173 176.600 0.030 0.000 0.934 32 K CA -2.274 54.018 56.287 0.008 0.000 0.802 32 K CB 2.451 34.943 32.500 -0.013 0.000 1.171 32 K HN -0.023 nan 8.250 nan 0.000 0.426 33 P HA 0.019 nan 4.420 nan 0.000 0.269 33 P C -2.192 175.111 177.300 0.005 0.000 1.209 33 P CA -1.207 61.911 63.100 0.030 0.000 0.776 33 P CB 0.107 31.828 31.700 0.035 0.000 0.876 34 P HA -0.146 nan 4.420 nan 0.000 0.222 34 P C 1.299 178.559 177.300 -0.067 0.000 1.147 34 P CA 1.357 64.436 63.100 -0.036 0.000 0.790 34 P CB -0.008 31.671 31.700 -0.035 0.000 0.780 35 Q N -1.439 118.275 119.800 -0.144 0.000 2.181 35 Q HA -0.171 4.169 4.340 0.000 0.000 0.205 35 Q C 1.391 177.206 176.000 -0.307 0.000 0.980 35 Q CA 1.485 57.134 55.803 -0.256 0.000 0.862 35 Q CB -0.904 27.578 28.738 -0.427 0.000 0.905 35 Q HN 0.380 nan 8.270 nan 0.000 0.429 36 Y N -0.798 119.454 120.300 -0.080 0.000 2.466 36 Y HA 0.132 4.682 4.550 0.000 0.000 0.272 36 Y C 0.118 175.958 175.900 -0.101 0.000 1.169 36 Y CA -0.506 57.513 58.100 -0.136 0.000 1.285 36 Y CB 0.595 38.927 38.460 -0.213 0.000 1.078 36 Y HN -0.007 nan 8.280 nan 0.000 0.523 37 I N 0.815 121.419 120.570 0.058 0.000 2.331 37 I HA 0.431 4.601 4.170 0.000 0.000 0.292 37 I C 0.274 176.420 176.117 0.048 0.000 0.998 37 I CA -0.914 60.410 61.300 0.038 0.000 1.267 37 I CB 0.593 38.596 38.000 0.005 0.000 1.386 37 I HN -0.072 nan 8.210 nan 0.000 0.476 38 A N 6.876 129.739 122.820 0.071 0.000 2.342 38 A HA 0.806 5.126 4.320 0.000 0.000 0.323 38 A C -0.725 176.925 177.584 0.110 0.000 1.125 38 A CA -0.485 51.601 52.037 0.082 0.000 0.785 38 A CB 1.549 20.603 19.000 0.091 0.000 1.221 38 A HN 0.439 nan 8.150 nan 0.000 0.463 39 V N 2.379 122.357 119.914 0.105 0.000 2.735 39 V HA 0.499 4.619 4.120 0.000 0.000 0.310 39 V C -0.597 175.595 176.094 0.165 0.000 1.061 39 V CA -0.454 61.932 62.300 0.144 0.000 0.913 39 V CB 1.951 33.837 31.823 0.105 0.000 1.005 39 V HN 1.012 nan 8.190 nan 0.000 0.428 40 H N 2.533 121.614 119.070 0.019 0.000 2.934 40 H HA 0.724 5.280 4.556 0.000 0.000 0.340 40 H C -1.989 173.333 175.328 -0.010 0.000 1.008 40 H CA -0.532 55.518 56.048 0.003 0.000 1.317 40 H CB 2.093 31.846 29.762 -0.015 0.000 1.670 40 H HN 0.463 nan 8.280 nan 0.000 0.516 41 V N 6.194 126.215 119.914 0.178 0.000 2.448 41 V HA 0.231 4.351 4.120 0.000 0.000 0.295 41 V C -0.365 175.747 176.094 0.029 0.000 1.025 41 V CA -0.692 61.657 62.300 0.080 0.000 0.859 41 V CB 1.698 33.666 31.823 0.240 0.000 0.988 41 V HN 0.567 nan 8.190 nan 0.000 0.431 42 V N 7.405 127.270 119.914 -0.082 0.000 2.266 42 V HA 0.329 4.449 4.120 0.000 0.000 0.266 42 V C -2.216 173.862 176.094 -0.026 0.000 1.036 42 V CA -1.408 60.853 62.300 -0.066 0.000 0.828 42 V CB 1.077 32.800 31.823 -0.167 0.000 1.081 42 V HN 0.699 nan 8.190 nan 0.000 0.449 43 P HA 0.280 nan 4.420 nan 0.000 0.289 43 P C 0.128 177.426 177.300 -0.004 0.000 1.299 43 P CA -0.040 63.058 63.100 -0.005 0.000 0.766 43 P CB 0.456 32.155 31.700 -0.002 0.000 1.226 44 D N -2.946 117.449 120.400 -0.008 0.000 2.837 44 D HA -0.136 4.504 4.640 0.000 0.000 0.230 44 D C -0.190 176.109 176.300 -0.002 0.000 1.152 44 D CA 1.032 55.029 54.000 -0.004 0.000 0.736 44 D CB -0.694 40.106 40.800 0.000 0.000 1.084 44 D HN 0.367 nan 8.370 nan 0.000 0.429 45 Q N -0.052 119.746 119.800 -0.004 0.000 2.306 45 Q HA 0.393 4.733 4.340 0.000 0.000 0.241 45 Q C 0.369 176.371 176.000 0.003 0.000 0.948 45 Q CA -0.661 55.142 55.803 -0.001 0.000 0.886 45 Q CB 1.247 29.982 28.738 -0.005 0.000 1.227 45 Q HN 0.205 nan 8.270 nan 0.000 0.457 46 L N 3.375 124.601 121.223 0.006 0.000 2.312 46 L HA 0.284 4.624 4.340 0.000 0.000 0.287 46 L C -0.714 176.164 176.870 0.013 0.000 1.091 46 L CA 0.779 55.624 54.840 0.008 0.000 0.846 46 L CB -0.244 41.819 42.059 0.007 0.000 1.219 46 L HN 0.553 nan 8.230 nan 0.000 0.439 47 M N 3.622 123.233 119.600 0.018 0.000 2.631 47 M HA 0.833 5.314 4.480 0.000 0.000 0.288 47 M C -0.860 175.463 176.300 0.039 0.000 1.260 47 M CA -0.719 54.600 55.300 0.030 0.000 0.842 47 M CB 2.343 34.967 32.600 0.041 0.000 1.743 47 M HN 0.446 nan 8.290 nan 0.000 0.461 48 A N 1.319 124.169 122.820 0.049 0.000 2.486 48 A HA 0.867 5.187 4.320 0.000 0.000 0.300 48 A C -2.215 175.421 177.584 0.088 0.000 1.048 48 A CA -0.455 51.618 52.037 0.059 0.000 0.696 48 A CB 1.461 20.478 19.000 0.028 0.000 1.278 48 A HN 0.725 nan 8.150 nan 0.000 0.405 49 F N 1.869 121.792 119.950 -0.045 0.000 2.539 49 F HA 0.550 5.078 4.527 0.000 0.000 0.328 49 F C 0.985 176.749 175.800 -0.059 0.000 1.148 49 F CA 0.422 58.375 58.000 -0.079 0.000 0.940 49 F CB 1.867 40.786 39.000 -0.135 0.000 1.194 49 F HN 1.531 nan 8.300 nan 0.000 0.438 50 G N 3.245 111.993 108.800 -0.087 0.000 2.179 50 G HA2 0.017 3.977 3.960 0.000 0.000 0.257 50 G HA3 0.017 3.977 3.960 0.000 0.000 0.257 50 G C 1.130 176.049 174.900 0.033 0.000 1.010 50 G CA 0.686 45.794 45.100 0.013 0.000 0.736 50 G HN 2.210 nan 8.290 nan 0.000 0.513 51 G N -1.933 106.876 108.800 0.015 0.000 2.179 51 G HA2 0.035 3.995 3.960 0.000 0.000 0.260 51 G HA3 0.035 3.995 3.960 0.000 0.000 0.260 51 G C 0.590 175.510 174.900 0.033 0.000 0.977 51 G CA 1.490 46.601 45.100 0.019 0.000 0.641 51 G HN 2.279 nan 8.290 nan 0.000 0.533 52 S N -0.242 115.492 115.700 0.057 0.000 2.549 52 S HA 0.677 5.147 4.470 0.000 0.000 0.297 52 S C 1.156 175.787 174.600 0.051 0.000 1.115 52 S CA 0.731 58.960 58.200 0.049 0.000 1.059 52 S CB 1.625 64.855 63.200 0.050 0.000 1.046 52 S HN 1.282 nan 8.310 nan 0.000 0.506 53 S N 2.188 117.906 115.700 0.029 0.000 2.583 53 S HA 0.312 4.782 4.470 0.000 0.000 0.239 53 S C 0.096 174.701 174.600 0.009 0.000 0.966 53 S CA -0.622 57.592 58.200 0.023 0.000 0.973 53 S CB -0.380 62.830 63.200 0.015 0.000 0.794 53 S HN 0.789 nan 8.310 nan 0.000 0.463 54 E N 2.362 122.564 120.200 0.003 0.000 2.410 54 E HA 0.220 4.570 4.350 0.000 0.000 0.255 54 E C -2.599 173.982 176.600 -0.032 0.000 1.194 54 E CA -2.116 54.274 56.400 -0.018 0.000 0.955 54 E CB -0.150 29.534 29.700 -0.026 0.000 0.988 54 E HN 0.159 nan 8.360 nan 0.000 0.461 55 P HA -0.109 nan 4.420 nan 0.000 0.261 55 P C -0.804 176.438 177.300 -0.098 0.000 1.173 55 P CA 0.343 63.407 63.100 -0.061 0.000 0.760 55 P CB 0.173 31.834 31.700 -0.065 0.000 0.783 56 C N 1.455 120.704 119.300 -0.085 0.000 3.332 56 C HA 0.953 5.413 4.460 0.000 0.000 0.329 56 C C -1.249 173.705 174.990 -0.061 0.000 1.434 56 C CA -0.958 57.978 59.018 -0.136 0.000 1.314 56 C CB 1.199 28.889 27.740 -0.082 0.000 1.664 56 C HN 0.663 nan 8.230 nan 0.000 0.457 57 A N 0.725 123.516 122.820 -0.050 0.000 2.547 57 A HA 0.811 5.131 4.320 0.000 0.000 0.297 57 A C -1.683 175.950 177.584 0.082 0.000 1.056 57 A CA -0.419 51.628 52.037 0.017 0.000 0.688 57 A CB 1.060 20.074 19.000 0.022 0.000 1.282 57 A HN 1.132 nan 8.150 nan 0.000 0.400 58 L N 1.673 122.945 121.223 0.082 0.000 2.343 58 L HA 0.537 4.877 4.340 0.000 0.000 0.278 58 L C -0.816 176.070 176.870 0.026 0.000 0.996 58 L CA -0.485 54.427 54.840 0.121 0.000 0.831 58 L CB 1.477 43.610 42.059 0.123 0.000 1.232 58 L HN 0.833 nan 8.230 nan 0.000 0.413 59 C N 0.872 120.184 119.300 0.021 0.000 2.771 59 C HA 0.840 5.300 4.460 0.000 0.000 0.333 59 C C 0.119 175.056 174.990 -0.089 0.000 1.267 59 C CA -0.708 58.240 59.018 -0.116 0.000 1.721 59 C CB 2.063 29.759 27.740 -0.073 0.000 2.222 59 C HN 0.775 nan 8.230 nan 0.000 0.485 60 S N 0.483 116.090 115.700 -0.155 0.000 2.548 60 S HA 0.712 5.182 4.470 0.000 0.000 0.276 60 S C -1.513 173.136 174.600 0.082 0.000 1.129 60 S CA -0.364 57.826 58.200 -0.016 0.000 0.931 60 S CB 1.602 64.888 63.200 0.142 0.000 1.068 60 S HN 0.631 nan 8.310 nan 0.000 0.480 61 L N 3.650 124.915 121.223 0.070 0.000 2.372 61 L HA 0.576 4.916 4.340 0.000 0.000 0.273 61 L C -1.572 175.393 176.870 0.159 0.000 0.989 61 L CA -0.136 54.843 54.840 0.232 0.000 0.841 61 L CB 0.664 42.867 42.059 0.240 0.000 1.225 61 L HN 0.726 nan 8.230 nan 0.000 0.414 62 H N 2.542 121.754 119.070 0.238 0.000 2.488 62 H HA 0.748 5.304 4.556 0.000 0.000 0.322 62 H C -0.592 174.810 175.328 0.124 0.000 1.078 62 H CA -0.150 56.028 56.048 0.217 0.000 1.260 62 H CB 1.689 31.520 29.762 0.116 0.000 1.425 62 H HN 0.556 nan 8.280 nan 0.000 0.471 63 S N 2.967 118.788 115.700 0.201 0.000 2.548 63 S HA 0.397 4.867 4.470 0.000 0.000 0.276 63 S C -0.685 173.941 174.600 0.044 0.000 1.129 63 S CA -0.825 57.424 58.200 0.082 0.000 0.931 63 S CB 0.676 63.909 63.200 0.055 0.000 1.068 63 S HN 0.571 nan 8.310 nan 0.000 0.480 64 I N 4.866 125.406 120.570 -0.049 0.000 2.311 64 I HA 0.411 4.581 4.170 0.000 0.000 0.297 64 I C 1.186 177.267 176.117 -0.060 0.000 1.131 64 I CA 0.563 61.819 61.300 -0.074 0.000 1.289 64 I CB -0.648 37.231 38.000 -0.202 0.000 1.446 64 I HN 1.026 nan 8.210 nan 0.000 0.524 65 G N 5.636 114.432 108.800 -0.008 0.000 2.782 65 G HA2 -0.259 3.701 3.960 0.000 0.000 0.228 65 G HA3 -0.259 3.701 3.960 0.000 0.000 0.228 65 G C 0.249 175.163 174.900 0.025 0.000 1.372 65 G CA -0.456 44.643 45.100 -0.001 0.000 0.862 65 G HN 0.623 nan 8.290 nan 0.000 0.547 66 K N -2.119 118.299 120.400 0.030 0.000 3.209 66 K HA -0.144 4.176 4.320 0.000 0.000 0.289 66 K C 0.311 176.996 176.600 0.141 0.000 1.191 66 K CA 1.531 57.865 56.287 0.079 0.000 0.851 66 K CB -1.265 31.295 32.500 0.099 0.000 1.242 66 K HN 0.891 nan 8.250 nan 0.000 0.480 67 I N 0.173 120.787 120.570 0.073 0.000 2.406 67 I HA 0.701 4.871 4.170 0.000 0.000 0.290 67 I C 0.891 176.986 176.117 -0.037 0.000 0.999 67 I CA -0.168 61.164 61.300 0.054 0.000 1.124 67 I CB 1.499 39.547 38.000 0.080 0.000 1.289 67 I HN 0.247 nan 8.210 nan 0.000 0.441 68 G N 2.955 111.683 108.800 -0.121 0.000 2.466 68 G HA2 0.422 4.382 3.960 0.000 0.000 0.291 68 G HA3 0.422 4.382 3.960 0.000 0.000 0.291 68 G C 0.452 175.242 174.900 -0.185 0.000 1.460 68 G CA -0.092 44.931 45.100 -0.128 0.000 0.791 68 G HN 0.684 nan 8.290 nan 0.000 0.505 69 G N 0.172 108.889 108.800 -0.138 0.000 2.553 69 G HA2 0.070 4.030 3.960 0.000 0.000 0.218 69 G HA3 0.070 4.030 3.960 0.000 0.000 0.218 69 G C 1.997 176.790 174.900 -0.178 0.000 1.195 69 G CA 2.593 47.611 45.100 -0.138 0.000 0.779 69 G HN 1.595 nan 8.290 nan 0.000 0.577 70 A N -0.077 122.638 122.820 -0.176 0.000 1.897 70 A HA 0.025 4.345 4.320 0.000 0.000 0.215 70 A C 2.362 179.763 177.584 -0.305 0.000 1.181 70 A CA 1.833 53.754 52.037 -0.193 0.000 0.620 70 A CB -0.365 18.546 19.000 -0.148 0.000 0.821 70 A HN 0.470 nan 8.150 nan 0.000 0.443 71 Q N -0.156 119.409 119.800 -0.392 0.000 2.084 71 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 71 Q C 1.747 177.093 176.000 -1.091 0.000 0.978 71 Q CA 1.504 56.877 55.803 -0.717 0.000 0.844 71 Q CB -0.220 28.157 28.738 -0.601 0.000 0.898 71 Q HN 0.606 nan 8.270 nan 0.000 0.426 72 N N 0.474 118.725 118.700 -0.747 0.000 2.223 72 N HA -0.106 4.634 4.740 0.000 0.000 0.185 72 N C 1.492 176.721 175.510 -0.468 0.000 1.016 72 N CA 0.995 53.553 53.050 -0.820 0.000 0.863 72 N CB -0.120 37.894 38.487 -0.788 0.000 0.983 72 N HN 0.187 nan 8.380 nan 0.000 0.429 73 R N 0.414 120.722 120.500 -0.321 0.000 2.075 73 R HA -0.016 4.324 4.340 0.000 0.000 0.232 73 R C 2.224 178.443 176.300 -0.136 0.000 1.126 73 R CA 1.562 57.566 56.100 -0.161 0.000 0.963 73 R CB -0.190 30.033 30.300 -0.127 0.000 0.858 73 R HN 0.335 nan 8.270 nan 0.000 0.435 74 S N 0.007 115.569 115.700 -0.230 0.000 2.383 74 S HA -0.121 4.349 4.470 0.000 0.000 0.227 74 S C 1.752 176.332 174.600 -0.033 0.000 1.026 74 S CA 0.780 58.891 58.200 -0.149 0.000 0.981 74 S CB -0.509 62.576 63.200 -0.192 0.000 0.818 74 S HN 0.232 nan 8.310 nan 0.000 0.472 75 Y N 2.824 123.077 120.300 -0.079 0.000 2.165 75 Y HA -0.025 4.525 4.550 0.000 0.000 0.286 75 Y C 3.010 178.947 175.900 0.063 0.000 1.155 75 Y CA 0.255 58.341 58.100 -0.024 0.000 1.164 75 Y CB -1.312 37.140 38.460 -0.013 0.000 0.978 75 Y HN 0.251 nan 8.280 nan 0.000 0.513 76 S N -0.327 115.526 115.700 0.254 0.000 2.368 76 S HA -0.181 4.289 4.470 0.000 0.000 0.224 76 S C 2.051 176.729 174.600 0.130 0.000 1.029 76 S CA 1.350 59.691 58.200 0.235 0.000 0.988 76 S CB -0.193 63.139 63.200 0.220 0.000 0.838 76 S HN 0.404 nan 8.310 nan 0.000 0.462 77 K N 0.861 121.308 120.400 0.080 0.000 2.026 77 K HA -0.080 4.240 4.320 0.000 0.000 0.208 77 K C 2.161 178.791 176.600 0.050 0.000 1.048 77 K CA 1.115 57.432 56.287 0.049 0.000 0.929 77 K CB -0.280 32.232 32.500 0.020 0.000 0.713 77 K HN 0.234 nan 8.250 nan 0.000 0.439 78 L N 0.817 122.074 121.223 0.056 0.000 1.994 78 L HA -0.155 4.185 4.340 0.000 0.000 0.208 78 L C 1.911 178.796 176.870 0.025 0.000 1.071 78 L CA 1.465 56.327 54.840 0.037 0.000 0.745 78 L CB -0.510 41.575 42.059 0.042 0.000 0.892 78 L HN 0.157 nan 8.230 nan 0.000 0.431 79 L N -0.532 120.707 121.223 0.027 0.000 2.046 79 L HA -0.213 4.127 4.340 0.000 0.000 0.208 79 L C 2.667 179.587 176.870 0.083 0.000 1.077 79 L CA 1.564 56.409 54.840 0.008 0.000 0.747 79 L CB -1.657 40.390 42.059 -0.019 0.000 0.896 79 L HN 0.434 nan 8.230 nan 0.000 0.432 80 C N -0.732 118.621 119.300 0.089 0.000 2.440 80 C HA -0.039 4.422 4.460 0.000 0.000 0.278 80 C C 2.830 177.856 174.990 0.059 0.000 1.295 80 C CA 0.508 59.572 59.018 0.076 0.000 1.738 80 C CB -1.539 26.239 27.740 0.064 0.000 1.987 80 C HN 0.678 nan 8.230 nan 0.000 0.492 81 G N 0.373 109.205 108.800 0.052 0.000 2.418 81 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 81 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 81 G C 1.425 176.361 174.900 0.061 0.000 1.158 81 G CA 0.645 45.772 45.100 0.044 0.000 0.771 81 G HN 0.338 nan 8.290 nan 0.000 0.545 82 L N 0.467 121.739 121.223 0.083 0.000 2.017 82 L HA 0.109 4.449 4.340 0.000 0.000 0.208 82 L C 2.935 179.919 176.870 0.191 0.000 1.073 82 L CA 1.089 56.013 54.840 0.140 0.000 0.745 82 L CB -0.973 41.168 42.059 0.136 0.000 0.894 82 L HN 0.201 nan 8.230 nan 0.000 0.432 83 L N -1.372 119.955 121.223 0.174 0.000 2.141 83 L HA -0.155 4.185 4.340 0.000 0.000 0.209 83 L C 2.579 179.476 176.870 0.045 0.000 1.094 83 L CA 0.983 55.907 54.840 0.141 0.000 0.763 83 L CB -0.750 41.390 42.059 0.135 0.000 0.908 83 L HN 0.239 nan 8.230 nan 0.000 0.437 84 A N -0.118 122.724 122.820 0.036 0.000 1.872 84 A HA -0.223 4.097 4.320 0.000 0.000 0.214 84 A C 2.297 179.882 177.584 0.002 0.000 1.187 84 A CA 1.642 53.681 52.037 0.004 0.000 0.614 84 A CB -0.431 18.572 19.000 0.004 0.000 0.826 84 A HN 0.421 nan 8.150 nan 0.000 0.442 85 E N -0.911 119.302 120.200 0.022 0.000 2.047 85 E HA -0.193 4.157 4.350 0.000 0.000 0.191 85 E C 2.270 178.874 176.600 0.006 0.000 0.987 85 E CA 1.047 57.459 56.400 0.019 0.000 0.799 85 E CB 0.014 29.736 29.700 0.038 0.000 0.752 85 E HN 0.389 nan 8.360 nan 0.000 0.449 86 R N -0.241 120.269 120.500 0.017 0.000 2.080 86 R HA 0.139 4.479 4.340 0.000 0.000 0.222 86 R C 1.945 178.138 176.300 -0.177 0.000 1.107 86 R CA 0.858 56.925 56.100 -0.055 0.000 0.980 86 R CB 0.124 30.424 30.300 0.000 0.000 0.879 86 R HN 0.209 nan 8.270 nan 0.000 0.439 87 L N 0.233 121.357 121.223 -0.166 0.000 2.693 87 L HA 0.272 4.612 4.340 0.000 0.000 0.235 87 L C -0.265 176.544 176.870 -0.101 0.000 1.127 87 L CA -0.273 54.459 54.840 -0.180 0.000 0.914 87 L CB 0.335 42.271 42.059 -0.206 0.000 1.193 87 L HN 0.107 nan 8.230 nan 0.000 0.502 88 R N 0.168 120.626 120.500 -0.069 0.000 3.531 88 R HA -0.135 4.205 4.340 0.000 0.000 0.280 88 R C -0.506 175.760 176.300 -0.057 0.000 1.130 88 R CA 0.655 56.723 56.100 -0.054 0.000 0.757 88 R CB -3.074 27.194 30.300 -0.053 0.000 1.218 88 R HN 0.346 nan 8.270 nan 0.000 0.454 89 I N 0.568 121.105 120.570 -0.056 0.000 2.336 89 I HA 0.142 4.312 4.170 0.000 0.000 0.292 89 I C 1.045 177.116 176.117 -0.077 0.000 0.991 89 I CA -0.518 60.738 61.300 -0.073 0.000 1.227 89 I CB 1.804 39.763 38.000 -0.069 0.000 1.366 89 I HN 0.073 nan 8.210 nan 0.000 0.466 90 S N 7.246 122.884 115.700 -0.104 0.000 2.537 90 S HA 0.146 4.616 4.470 0.000 0.000 0.286 90 S C -1.451 173.072 174.600 -0.129 0.000 1.299 90 S CA -0.993 57.145 58.200 -0.104 0.000 1.067 90 S CB 0.815 63.946 63.200 -0.116 0.000 0.864 90 S HN 0.371 nan 8.310 nan 0.000 0.494 91 P HA -0.131 nan 4.420 nan 0.000 0.217 91 P C 0.684 177.921 177.300 -0.105 0.000 1.148 91 P CA 1.114 64.177 63.100 -0.063 0.000 0.828 91 P CB -0.018 31.671 31.700 -0.019 0.000 0.783 92 D N -1.599 118.721 120.400 -0.134 0.000 2.349 92 D HA -0.081 4.559 4.640 0.000 0.000 0.224 92 D C 0.989 177.034 176.300 -0.425 0.000 1.029 92 D CA 0.427 54.335 54.000 -0.154 0.000 0.879 92 D CB -0.544 40.215 40.800 -0.068 0.000 0.906 92 D HN 0.164 nan 8.370 nan 0.000 0.528 93 R N 0.028 120.149 120.500 -0.633 0.000 2.700 93 R HA 0.346 4.687 4.340 0.000 0.000 0.377 93 R C -0.890 174.706 176.300 -1.172 0.000 1.130 93 R CA -0.232 55.058 56.100 -1.350 0.000 1.055 93 R CB 1.375 31.207 30.300 -0.780 0.000 1.387 93 R HN -0.011 nan 8.270 nan 0.000 0.580 94 V N 1.139 120.645 119.914 -0.680 0.000 2.638 94 V HA 0.392 4.512 4.120 0.000 0.000 0.306 94 V C -1.169 174.968 176.094 0.073 0.000 1.052 94 V CA -0.895 61.277 62.300 -0.214 0.000 0.885 94 V CB 2.122 33.914 31.823 -0.052 0.000 0.999 94 V HN 0.073 nan 8.190 nan 0.000 0.424 95 Y N 4.303 124.729 120.300 0.209 0.000 2.409 95 Y HA 0.708 5.258 4.550 0.000 0.000 0.343 95 Y C -0.067 175.872 175.900 0.065 0.000 0.973 95 Y CA -1.771 56.432 58.100 0.171 0.000 1.064 95 Y CB 2.016 40.588 38.460 0.186 0.000 1.207 95 Y HN 0.438 nan 8.280 nan 0.000 0.452 96 I N 3.680 124.346 120.570 0.160 0.000 2.468 96 I HA 0.315 4.485 4.170 0.000 0.000 0.284 96 I C -0.714 175.188 176.117 -0.359 0.000 1.038 96 I CA -0.510 60.736 61.300 -0.089 0.000 1.083 96 I CB 1.372 39.297 38.000 -0.125 0.000 1.223 96 I HN 0.531 nan 8.210 nan 0.000 0.443 97 N N 5.698 124.191 118.700 -0.345 0.000 2.434 97 N HA 0.391 5.131 4.740 0.000 0.000 0.272 97 N C -1.431 173.630 175.510 -0.748 0.000 1.040 97 N CA -0.583 52.185 53.050 -0.470 0.000 0.956 97 N CB 1.126 39.436 38.487 -0.295 0.000 1.108 97 N HN 0.368 nan 8.380 nan 0.000 0.481 98 Y N 1.979 122.000 120.300 -0.465 0.000 2.330 98 Y HA 0.313 4.863 4.550 0.000 0.000 0.336 98 Y C -0.662 174.850 175.900 -0.648 0.000 1.036 98 Y CA -0.469 57.410 58.100 -0.367 0.000 1.125 98 Y CB 0.695 39.084 38.460 -0.119 0.000 1.194 98 Y HN 0.414 nan 8.280 nan 0.000 0.469 99 Y N 1.281 121.584 120.300 0.005 0.000 2.346 99 Y HA 0.237 4.787 4.550 0.000 0.000 0.332 99 Y C -0.562 175.376 175.900 0.064 0.000 0.985 99 Y CA -1.470 56.623 58.100 -0.011 0.000 1.112 99 Y CB 1.430 39.814 38.460 -0.126 0.000 1.170 99 Y HN 0.490 nan 8.280 nan 0.000 0.447 100 D N 4.328 124.842 120.400 0.190 0.000 2.411 100 D HA 0.202 4.842 4.640 0.000 0.000 0.225 100 D C -0.551 175.835 176.300 0.144 0.000 1.156 100 D CA -0.194 53.887 54.000 0.136 0.000 0.874 100 D CB 0.585 41.435 40.800 0.084 0.000 1.034 100 D HN 0.321 nan 8.370 nan 0.000 0.502 101 M N 2.754 122.439 119.600 0.141 0.000 2.216 101 M HA 0.176 4.656 4.480 0.000 0.000 0.356 101 M C 0.565 176.910 176.300 0.075 0.000 1.205 101 M CA -0.476 54.898 55.300 0.123 0.000 1.122 101 M CB 0.698 33.374 32.600 0.127 0.000 1.571 101 M HN 0.330 nan 8.290 nan 0.000 0.464 102 N N 1.366 120.110 118.700 0.074 0.000 2.530 102 N HA 0.194 4.935 4.740 0.000 0.000 0.273 102 N C 0.609 176.161 175.510 0.070 0.000 1.173 102 N CA 0.233 53.319 53.050 0.059 0.000 0.967 102 N CB 1.374 39.896 38.487 0.058 0.000 1.109 102 N HN 0.725 nan 8.380 nan 0.000 0.453 103 A N 3.842 126.701 122.820 0.065 0.000 1.978 103 A HA -0.128 4.192 4.320 0.000 0.000 0.220 103 A C 1.970 179.648 177.584 0.155 0.000 1.170 103 A CA 1.967 54.074 52.037 0.116 0.000 0.636 103 A CB -0.711 18.352 19.000 0.104 0.000 0.810 103 A HN 0.796 nan 8.150 nan 0.000 0.448 104 A N -0.569 122.312 122.820 0.102 0.000 2.168 104 A HA -0.030 4.290 4.320 0.000 0.000 0.215 104 A C 1.282 178.914 177.584 0.080 0.000 1.152 104 A CA 1.094 53.181 52.037 0.084 0.000 0.716 104 A CB -0.278 18.757 19.000 0.059 0.000 0.794 104 A HN 0.496 nan 8.150 nan 0.000 0.465 105 N N -0.263 118.491 118.700 0.090 0.000 2.273 105 N HA 0.213 4.953 4.740 0.000 0.000 0.231 105 N C -0.936 174.632 175.510 0.096 0.000 1.134 105 N CA 0.287 53.383 53.050 0.076 0.000 0.856 105 N CB 1.278 39.804 38.487 0.064 0.000 1.068 105 N HN 0.116 nan 8.380 nan 0.000 0.510 106 V N 0.327 120.333 119.914 0.154 0.000 2.419 106 V HA 0.535 4.655 4.120 0.000 0.000 0.287 106 V C 0.535 176.769 176.094 0.233 0.000 1.017 106 V CA -1.122 61.309 62.300 0.220 0.000 0.844 106 V CB 1.434 33.446 31.823 0.315 0.000 1.011 106 V HN 0.131 nan 8.190 nan 0.000 0.429 107 G N 3.060 111.947 108.800 0.144 0.000 2.420 107 G HA2 0.538 4.498 3.960 0.000 0.000 0.284 107 G HA3 0.538 4.498 3.960 0.000 0.000 0.284 107 G C -1.400 173.593 174.900 0.155 0.000 1.177 107 G CA -0.322 44.826 45.100 0.080 0.000 0.841 107 G HN 0.857 nan 8.290 nan 0.000 0.527 108 W N 2.099 123.274 121.300 -0.210 0.000 3.645 108 W HA 0.374 5.034 4.660 0.000 0.000 0.285 108 W C -0.094 176.298 176.519 -0.212 0.000 1.266 108 W CA -0.849 56.377 57.345 -0.198 0.000 1.212 108 W CB 0.518 29.785 29.460 -0.322 0.000 1.306 108 W HN 0.799 nan 8.180 nan 0.000 0.552 109 N N 4.693 122.809 118.700 -0.973 0.000 2.699 109 N HA -0.344 4.396 4.740 0.000 0.000 0.256 109 N C 0.248 175.455 175.510 -0.506 0.000 0.993 109 N CA 1.679 54.146 53.050 -0.972 0.000 0.759 109 N CB -0.916 36.492 38.487 -1.798 0.000 0.906 109 N HN 0.874 nan 8.380 nan 0.000 0.541 110 N N -1.812 116.701 118.700 -0.312 0.000 2.863 110 N HA -0.220 4.520 4.740 0.000 0.000 0.245 110 N C -0.464 174.957 175.510 -0.149 0.000 1.001 110 N CA 1.211 54.146 53.050 -0.191 0.000 0.901 110 N CB -0.807 37.575 38.487 -0.175 0.000 1.124 110 N HN 0.500 nan 8.380 nan 0.000 0.582 111 S N -2.070 113.531 115.700 -0.164 0.000 3.121 111 S HA 0.760 5.230 4.470 0.000 0.000 0.324 111 S C -0.739 173.800 174.600 -0.102 0.000 1.192 111 S CA 0.117 58.252 58.200 -0.108 0.000 0.937 111 S CB 1.250 64.392 63.200 -0.097 0.000 1.336 111 S HN 0.289 nan 8.310 nan 0.000 0.664 112 T N -1.018 113.487 114.554 -0.082 0.000 2.858 112 T HA 0.642 4.992 4.350 0.000 0.000 0.285 112 T C -0.226 174.402 174.700 -0.120 0.000 1.052 112 T CA -0.433 61.624 62.100 -0.072 0.000 1.009 112 T CB 0.481 69.365 68.868 0.027 0.000 1.241 112 T HN 0.322 nan 8.240 nan 0.000 0.542 113 F N 1.066 121.073 119.950 0.095 0.000 2.804 113 F HA 0.516 5.043 4.527 0.000 0.000 0.303 113 F C 1.838 177.653 175.800 0.026 0.000 1.154 113 F CA -0.242 57.787 58.000 0.049 0.000 1.401 113 F CB -0.784 38.196 39.000 -0.033 0.000 1.106 113 F HN 0.809 nan 8.300 nan 0.000 0.568 114 A N 0.000 122.912 122.820 0.154 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.098 52.037 0.102 0.000 0.836 114 A CB 0.000 19.041 19.000 0.069 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486