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 1aa1_1_I DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 Q N 2.742 122.579 119.800 0.061 0.000 2.222 2 Q HA 0.638 4.999 4.340 0.035 0.000 0.252 2 Q C -0.851 175.211 176.000 0.104 0.000 0.926 2 Q CA -0.638 55.212 55.803 0.079 0.000 0.899 2 Q CB 2.651 31.452 28.738 0.104 0.000 1.250 2 Q HN 0.611 nan 8.270 nan 0.000 0.441 3 V N 1.817 121.789 119.914 0.096 0.000 2.394 3 V HA 0.201 4.342 4.120 0.035 0.000 0.282 3 V C -0.128 176.067 176.094 0.168 0.000 1.031 3 V CA -0.960 61.410 62.300 0.115 0.000 0.881 3 V CB 1.316 33.176 31.823 0.062 0.000 0.982 3 V HN 0.694 nan 8.190 nan 0.000 0.451 4 W N 6.781 128.086 121.300 0.008 0.000 2.322 4 W HA 0.204 4.870 4.660 0.009 0.000 0.328 4 W C -2.191 174.330 176.519 0.004 0.000 1.395 4 W CA -1.327 56.026 57.345 0.013 0.000 1.267 4 W CB 1.012 30.487 29.460 0.024 0.000 1.259 4 W HN 0.446 nan 8.180 nan 0.000 0.560 5 P HA -0.035 nan 4.420 nan 0.000 0.267 5 P C 0.328 177.423 177.300 -0.342 0.000 1.200 5 P CA 0.167 63.006 63.100 -0.436 0.000 0.772 5 P CB 0.932 32.307 31.700 -0.541 0.000 0.855 6 I N 1.044 121.504 120.570 -0.183 0.000 3.039 6 I HA 0.098 4.289 4.170 0.035 0.000 0.270 6 I C 0.715 176.763 176.117 -0.115 0.000 1.150 6 I CA 0.569 61.806 61.300 -0.106 0.000 1.448 6 I CB -0.079 37.887 38.000 -0.057 0.000 1.197 6 I HN 0.207 nan 8.210 nan 0.000 0.450 7 L N 1.459 122.607 121.223 -0.125 0.000 2.350 7 L HA 0.238 4.599 4.340 0.035 0.000 0.275 7 L C 0.443 177.238 176.870 -0.126 0.000 1.099 7 L CA -0.311 54.463 54.840 -0.110 0.000 0.808 7 L CB 0.243 42.247 42.059 -0.092 0.000 1.149 7 L HN 0.265 nan 8.230 nan 0.000 0.442 8 N N 2.930 121.569 118.700 -0.101 0.000 2.716 8 N HA -0.195 4.566 4.740 0.035 0.000 0.250 8 N C -0.274 175.182 175.510 -0.089 0.000 1.033 8 N CA 0.512 53.512 53.050 -0.083 0.000 0.727 8 N CB -0.313 38.116 38.487 -0.097 0.000 0.950 8 N HN 0.487 nan 8.380 nan 0.000 0.541 9 L N -0.177 120.975 121.223 -0.118 0.000 3.154 9 L HA 0.153 4.514 4.340 0.035 0.000 0.266 9 L C 0.507 177.307 176.870 -0.117 0.000 1.300 9 L CA -0.116 54.639 54.840 -0.142 0.000 1.028 9 L CB 0.253 42.169 42.059 -0.238 0.000 1.412 9 L HN -0.067 nan 8.230 nan 0.000 0.564 10 K N 1.464 121.796 120.400 -0.113 0.000 2.382 10 K HA 0.214 4.555 4.320 0.035 0.000 0.275 10 K C 0.105 176.473 176.600 -0.388 0.000 1.009 10 K CA -0.064 56.087 56.287 -0.227 0.000 0.970 10 K CB 1.336 33.714 32.500 -0.204 0.000 0.934 10 K HN 0.017 nan 8.250 nan 0.000 0.479 11 K N 1.827 121.926 120.400 -0.501 0.000 2.306 11 K HA 0.344 4.685 4.320 0.035 0.000 0.236 11 K C -0.291 175.826 176.600 -0.806 0.000 1.013 11 K CA -0.704 55.261 56.287 -0.536 0.000 0.857 11 K CB 1.043 33.409 32.500 -0.222 0.000 1.214 11 K HN 0.431 nan 8.250 nan 0.000 0.449 12 Y N 0.988 121.307 120.300 0.030 0.000 2.578 12 Y HA 0.164 4.733 4.550 0.032 0.000 0.317 12 Y C 0.196 176.109 175.900 0.022 0.000 0.940 12 Y CA -0.568 57.542 58.100 0.016 0.000 1.174 12 Y CB 0.272 38.750 38.460 0.031 0.000 1.198 12 Y HN 0.544 nan 8.280 nan 0.000 0.597 13 E N -1.139 119.122 120.200 0.101 0.000 3.611 13 E HA -0.212 4.159 4.350 0.035 0.000 0.238 13 E C -0.193 176.494 176.600 0.146 0.000 1.468 13 E CA 1.142 57.596 56.400 0.090 0.000 2.235 13 E CB -0.952 28.749 29.700 0.002 0.000 2.090 13 E HN 0.387 nan 8.360 nan 0.000 0.483 14 T N 1.956 116.570 114.554 0.099 0.000 2.656 14 T HA 0.130 4.501 4.350 0.035 0.000 0.258 14 T C 1.467 176.262 174.700 0.158 0.000 1.020 14 T CA 1.356 63.522 62.100 0.109 0.000 1.191 14 T CB -0.390 68.525 68.868 0.079 0.000 1.004 14 T HN 0.448 nan 8.240 nan 0.000 0.498 15 L N 1.210 122.511 121.223 0.130 0.000 4.892 15 L HA -0.273 4.088 4.340 0.035 0.000 0.403 15 L C 2.056 179.034 176.870 0.182 0.000 0.913 15 L CA 0.969 55.879 54.840 0.117 0.000 1.653 15 L CB -2.328 39.757 42.059 0.042 0.000 1.780 15 L HN 0.805 nan 8.230 nan 0.000 0.597 16 S N -1.512 114.333 115.700 0.242 0.000 2.515 16 S HA -0.031 4.460 4.470 0.035 0.000 0.231 16 S C 1.239 175.925 174.600 0.143 0.000 0.987 16 S CA 0.923 59.261 58.200 0.229 0.000 0.936 16 S CB -0.262 63.103 63.200 0.274 0.000 0.766 16 S HN 0.566 nan 8.310 nan 0.000 0.528 17 Y N 1.449 121.814 120.300 0.109 0.000 2.466 17 Y HA 0.491 5.058 4.550 0.028 0.000 0.272 17 Y C 0.761 176.717 175.900 0.094 0.000 1.169 17 Y CA -0.470 57.695 58.100 0.108 0.000 1.285 17 Y CB -0.057 38.436 38.460 0.056 0.000 1.078 17 Y HN 0.225 nan 8.280 nan 0.000 0.523 18 L N 0.228 121.561 121.223 0.184 0.000 2.358 18 L HA 0.430 4.791 4.340 0.035 0.000 0.268 18 L C -2.055 174.874 176.870 0.098 0.000 1.032 18 L CA -2.316 52.596 54.840 0.120 0.000 0.805 18 L CB 0.594 42.701 42.059 0.080 0.000 1.253 18 L HN -0.157 nan 8.230 nan 0.000 0.452 19 P HA 0.124 nan 4.420 nan 0.000 0.269 19 P C -2.460 174.879 177.300 0.066 0.000 1.215 19 P CA -0.740 62.400 63.100 0.066 0.000 0.780 19 P CB -0.286 31.445 31.700 0.053 0.000 0.898 20 P HA -0.020 nan 4.420 nan 0.000 0.263 20 P C -0.382 176.958 177.300 0.066 0.000 1.175 20 P CA 0.514 63.657 63.100 0.071 0.000 0.761 20 P CB 0.214 31.951 31.700 0.061 0.000 0.794 21 L N 2.361 123.632 121.223 0.079 0.000 2.416 21 L HA 0.170 4.531 4.340 0.035 0.000 0.272 21 L C 1.396 178.306 176.870 0.068 0.000 1.161 21 L CA -0.209 54.670 54.840 0.066 0.000 0.845 21 L CB 0.126 42.233 42.059 0.080 0.000 1.119 21 L HN 0.460 nan 8.230 nan 0.000 0.464 22 T N -2.277 112.307 114.554 0.050 0.000 2.849 22 T HA 0.118 4.489 4.350 0.035 0.000 0.284 22 T C 1.376 176.108 174.700 0.053 0.000 1.004 22 T CA -0.176 61.953 62.100 0.047 0.000 1.021 22 T CB 1.236 70.124 68.868 0.033 0.000 1.013 22 T HN 0.774 nan 8.240 nan 0.000 0.527 23 T N -0.733 113.851 114.554 0.050 0.000 2.778 23 T HA -0.181 4.190 4.350 0.035 0.000 0.269 23 T C 1.276 176.005 174.700 0.047 0.000 1.050 23 T CA 1.561 63.691 62.100 0.051 0.000 1.137 23 T CB -0.634 68.258 68.868 0.039 0.000 0.860 23 T HN 0.688 nan 8.240 nan 0.000 0.468 24 D N 2.157 122.578 120.400 0.036 0.000 2.084 24 D HA -0.130 4.531 4.640 0.035 0.000 0.196 24 D C 2.553 178.869 176.300 0.026 0.000 0.985 24 D CA 1.610 55.627 54.000 0.029 0.000 0.826 24 D CB -0.368 40.444 40.800 0.021 0.000 0.978 24 D HN 0.735 nan 8.370 nan 0.000 0.456 25 Q N 0.227 120.039 119.800 0.020 0.000 2.291 25 Q HA -0.087 4.275 4.340 0.035 0.000 0.205 25 Q C 2.171 178.174 176.000 0.005 0.000 0.970 25 Q CA 0.598 56.402 55.803 0.002 0.000 0.876 25 Q CB -0.247 28.485 28.738 -0.010 0.000 0.935 25 Q HN 0.148 nan 8.270 nan 0.000 0.455 26 L N 1.337 122.589 121.223 0.048 0.000 2.072 26 L HA 0.013 4.374 4.340 0.035 0.000 0.205 26 L C 2.379 179.317 176.870 0.114 0.000 1.079 26 L CA 1.889 56.792 54.840 0.105 0.000 0.752 26 L CB -0.844 41.297 42.059 0.135 0.000 0.906 26 L HN 0.263 nan 8.230 nan 0.000 0.436 27 A N -0.780 122.089 122.820 0.082 0.000 1.969 27 A HA -0.149 4.192 4.320 0.035 0.000 0.218 27 A C 2.326 179.953 177.584 0.072 0.000 1.169 27 A CA 1.128 53.213 52.037 0.080 0.000 0.635 27 A CB -0.425 18.609 19.000 0.057 0.000 0.810 27 A HN 0.402 nan 8.150 nan 0.000 0.445 28 R N -0.606 119.921 120.500 0.045 0.000 2.092 28 R HA -0.089 4.272 4.340 0.035 0.000 0.231 28 R C 2.081 178.407 176.300 0.043 0.000 1.119 28 R CA 1.197 57.315 56.100 0.031 0.000 0.970 28 R CB -0.376 29.922 30.300 -0.002 0.000 0.864 28 R HN 0.544 nan 8.270 nan 0.000 0.440 29 Q N 0.377 120.182 119.800 0.009 0.000 2.119 29 Q HA -0.048 4.313 4.340 0.035 0.000 0.201 29 Q C 2.304 178.423 176.000 0.200 0.000 0.972 29 Q CA 1.013 56.808 55.803 -0.013 0.000 0.847 29 Q CB -0.298 28.230 28.738 -0.349 0.000 0.903 29 Q HN 0.159 nan 8.270 nan 0.000 0.433 30 V N 1.605 121.652 119.914 0.221 0.000 2.427 30 V HA -0.192 3.949 4.120 0.035 0.000 0.248 30 V C 1.965 178.158 176.094 0.166 0.000 1.051 30 V CA 1.679 64.121 62.300 0.236 0.000 1.048 30 V CB -0.416 31.523 31.823 0.194 0.000 0.666 30 V HN 0.257 nan 8.190 nan 0.000 0.456 31 D N -0.952 119.525 120.400 0.129 0.000 2.178 31 D HA -0.198 4.463 4.640 0.035 0.000 0.201 31 D C 1.941 178.294 176.300 0.088 0.000 0.980 31 D CA 1.178 55.229 54.000 0.086 0.000 0.842 31 D CB -0.009 40.831 40.800 0.066 0.000 0.948 31 D HN 0.568 nan 8.370 nan 0.000 0.472 32 Y N 1.022 121.319 120.300 -0.005 0.000 2.181 32 Y HA -0.212 4.361 4.550 0.039 0.000 0.288 32 Y C 2.009 177.849 175.900 -0.100 0.000 1.146 32 Y CA 1.121 59.193 58.100 -0.047 0.000 1.164 32 Y CB -0.451 38.008 38.460 -0.001 0.000 0.982 32 Y HN -0.112 nan 8.280 nan 0.000 0.515 33 L N 0.013 121.242 121.223 0.011 0.000 1.976 33 L HA -0.261 4.100 4.340 0.035 0.000 0.209 33 L C 2.531 179.294 176.870 -0.178 0.000 1.071 33 L CA 1.796 56.636 54.840 -0.001 0.000 0.746 33 L CB -1.303 40.917 42.059 0.268 0.000 0.890 33 L HN 0.273 nan 8.230 nan 0.000 0.432 34 L N -0.658 120.529 121.223 -0.060 0.000 2.013 34 L HA -0.266 4.095 4.340 0.035 0.000 0.212 34 L C 2.258 179.032 176.870 -0.161 0.000 1.073 34 L CA 1.309 56.109 54.840 -0.066 0.000 0.753 34 L CB -0.841 41.216 42.059 -0.004 0.000 0.890 34 L HN 0.383 nan 8.230 nan 0.000 0.432 35 N N 0.138 118.719 118.700 -0.198 0.000 2.289 35 N HA -0.153 4.608 4.740 0.035 0.000 0.184 35 N C 1.344 176.630 175.510 -0.372 0.000 1.016 35 N CA 0.992 53.909 53.050 -0.222 0.000 0.872 35 N CB -0.384 38.006 38.487 -0.161 0.000 0.973 35 N HN 0.412 nan 8.380 nan 0.000 0.433 36 N N 0.897 119.194 118.700 -0.673 0.000 2.336 36 N HA 0.018 4.779 4.740 0.035 0.000 0.189 36 N C -0.314 174.734 175.510 -0.771 0.000 1.113 36 N CA 0.150 52.609 53.050 -0.986 0.000 0.858 36 N CB 0.440 37.636 38.487 -2.151 0.000 0.970 36 N HN 0.010 nan 8.380 nan 0.000 0.471 37 K N -0.279 119.870 120.400 -0.419 0.000 3.192 37 K HA -0.140 4.202 4.320 0.035 0.000 0.278 37 K C -0.919 175.707 176.600 0.044 0.000 1.164 37 K CA 0.558 56.762 56.287 -0.138 0.000 0.816 37 K CB -1.877 30.583 32.500 -0.066 0.000 1.256 37 K HN 0.264 nan 8.250 nan 0.000 0.497 38 W N 0.476 121.768 121.300 -0.013 0.000 2.449 38 W HA 0.430 5.110 4.660 0.033 0.000 0.331 38 W C 0.738 177.278 176.519 0.035 0.000 1.119 38 W CA -1.127 56.226 57.345 0.014 0.000 1.240 38 W CB 0.675 30.118 29.460 -0.028 0.000 1.251 38 W HN -0.243 nan 8.180 nan 0.000 0.576 39 V N 5.630 125.726 119.914 0.303 0.000 2.406 39 V HA 0.215 4.357 4.120 0.035 0.000 0.272 39 V C -1.651 174.526 176.094 0.139 0.000 1.043 39 V CA -1.830 60.560 62.300 0.151 0.000 0.915 39 V CB 0.861 32.687 31.823 0.004 0.000 0.988 39 V HN 0.228 nan 8.190 nan 0.000 0.466 40 P HA 0.383 nan 4.420 nan 0.000 0.282 40 P C -0.746 176.591 177.300 0.062 0.000 1.249 40 P CA -0.307 62.839 63.100 0.077 0.000 0.806 40 P CB 1.677 33.432 31.700 0.092 0.000 0.984 41 C N 3.178 122.515 119.300 0.062 0.000 3.170 41 C HA 0.623 5.105 4.460 0.035 0.000 0.319 41 C C -1.582 173.469 174.990 0.103 0.000 1.260 41 C CA -0.463 58.627 59.018 0.120 0.000 1.374 41 C CB 0.751 28.640 27.740 0.249 0.000 1.739 41 C HN 0.405 nan 8.230 nan 0.000 0.479 42 L N 3.570 124.910 121.223 0.194 0.000 2.325 42 L HA 0.700 5.061 4.340 0.035 0.000 0.278 42 L C 0.043 177.101 176.870 0.313 0.000 1.023 42 L CA 0.306 55.270 54.840 0.207 0.000 0.811 42 L CB 1.556 43.741 42.059 0.209 0.000 1.249 42 L HN 0.666 nan 8.230 nan 0.000 0.431 43 E N 2.077 122.454 120.200 0.296 0.000 2.293 43 E HA 0.634 5.005 4.350 0.035 0.000 0.270 43 E C -1.599 175.299 176.600 0.497 0.000 0.879 43 E CA -0.626 55.995 56.400 0.368 0.000 0.756 43 E CB 2.738 32.621 29.700 0.305 0.000 1.208 43 E HN 0.368 nan 8.360 nan 0.000 0.428 44 F N -0.140 119.950 119.950 0.233 0.000 2.613 44 F HA 0.788 5.336 4.527 0.034 0.000 0.314 44 F C -0.954 174.702 175.800 -0.239 0.000 1.075 44 F CA -1.074 56.927 58.000 0.001 0.000 0.945 44 F CB 1.730 40.645 39.000 -0.141 0.000 1.310 44 F HN 0.255 nan 8.300 nan 0.000 0.467 45 E N 0.101 119.994 120.200 -0.511 0.000 2.304 45 E HA 0.420 4.791 4.350 0.035 0.000 0.277 45 E C -0.510 175.881 176.600 -0.348 0.000 0.898 45 E CA -0.145 55.827 56.400 -0.714 0.000 0.764 45 E CB 2.025 30.765 29.700 -1.599 0.000 1.216 45 E HN 0.789 nan 8.360 nan 0.000 0.419 46 T N 0.117 114.542 114.554 -0.216 0.000 3.018 46 T HA 0.188 4.560 4.350 0.035 0.000 0.246 46 T C 0.809 175.422 174.700 -0.145 0.000 1.026 46 T CA 0.625 62.656 62.100 -0.116 0.000 1.081 46 T CB -0.001 68.869 68.868 0.004 0.000 0.970 46 T HN 0.324 nan 8.240 nan 0.000 0.475 47 D N 0.821 121.086 120.400 -0.224 0.000 2.197 47 D HA 0.119 4.780 4.640 0.035 0.000 0.212 47 D C -0.053 175.898 176.300 -0.581 0.000 0.963 47 D CA 0.645 54.407 54.000 -0.397 0.000 0.864 47 D CB 0.286 40.791 40.800 -0.492 0.000 1.009 47 D HN 0.552 nan 8.370 nan 0.000 0.479 48 H N -1.435 117.511 119.070 -0.207 0.000 2.854 48 H HA 0.404 4.980 4.556 0.035 0.000 0.275 48 H C 0.766 175.906 175.328 -0.313 0.000 1.198 48 H CA -0.443 55.382 56.048 -0.371 0.000 1.489 48 H CB 1.729 31.282 29.762 -0.349 0.000 1.519 48 H HN 0.056 nan 8.280 nan 0.000 0.503 49 G N 2.329 111.008 108.800 -0.202 0.000 2.679 49 G HA2 -0.030 3.951 3.960 0.035 0.000 0.212 49 G HA3 -0.030 3.951 3.960 0.035 0.000 0.212 49 G C 0.118 175.105 174.900 0.144 0.000 1.137 49 G CA 0.290 45.266 45.100 -0.207 0.000 0.787 49 G HN 0.448 nan 8.290 nan 0.000 0.534 50 F N -2.121 117.937 119.950 0.181 0.000 2.620 50 F HA 0.744 5.293 4.527 0.036 0.000 0.320 50 F C -0.354 175.595 175.800 0.248 0.000 1.069 50 F CA -2.104 55.980 58.000 0.141 0.000 0.953 50 F CB 0.953 39.965 39.000 0.019 0.000 1.322 50 F HN -0.220 nan 8.300 nan 0.000 0.479 51 V N 2.486 122.589 119.914 0.315 0.000 2.740 51 V HA 0.193 4.335 4.120 0.035 0.000 0.303 51 V C -0.439 175.883 176.094 0.380 0.000 1.054 51 V CA 0.301 62.721 62.300 0.201 0.000 1.106 51 V CB -0.016 31.802 31.823 -0.009 0.000 0.957 51 V HN 0.871 nan 8.190 nan 0.000 0.486 52 Y N 2.442 122.802 120.300 0.101 0.000 2.840 52 Y HA 0.795 5.366 4.550 0.035 0.000 0.324 52 Y C -0.609 175.364 175.900 0.121 0.000 1.378 52 Y CA -2.001 56.168 58.100 0.116 0.000 1.077 52 Y CB 1.577 40.042 38.460 0.008 0.000 1.361 52 Y HN 0.328 nan 8.280 nan 0.000 0.459 53 R N 1.120 121.702 120.500 0.138 0.000 2.545 53 R HA 0.239 4.601 4.340 0.035 0.000 0.289 53 R C -0.178 176.165 176.300 0.071 0.000 1.327 53 R CA -0.218 55.915 56.100 0.055 0.000 1.040 53 R CB 1.369 31.725 30.300 0.094 0.000 1.176 53 R HN 1.003 nan 8.270 nan 0.000 0.518 54 E N 0.724 120.913 120.200 -0.019 0.000 2.228 54 E HA 0.004 4.375 4.350 0.035 0.000 0.197 54 E C 0.447 176.909 176.600 -0.230 0.000 0.909 54 E CA 0.405 56.727 56.400 -0.130 0.000 0.911 54 E CB 0.330 29.892 29.700 -0.229 0.000 0.887 54 E HN 0.668 nan 8.360 nan 0.000 0.481 55 H N -1.098 118.051 119.070 0.132 0.000 2.535 55 H HA 0.244 4.821 4.556 0.035 0.000 0.273 55 H C 0.369 175.664 175.328 -0.054 0.000 0.983 55 H CA 0.928 57.015 56.048 0.066 0.000 1.238 55 H CB 0.382 30.209 29.762 0.109 0.000 1.412 55 H HN 0.056 nan 8.280 nan 0.000 0.562 56 H N -0.971 117.957 119.070 -0.237 0.000 3.003 56 H HA 0.179 4.756 4.556 0.035 0.000 0.327 56 H C -0.596 174.595 175.328 -0.229 0.000 1.353 56 H CA -0.585 55.185 56.048 -0.464 0.000 1.142 56 H CB 1.394 30.465 29.762 -1.153 0.000 1.864 56 H HN 0.125 nan 8.280 nan 0.000 0.529 57 N N 0.801 119.153 118.700 -0.580 0.000 2.143 57 N HA 0.012 4.773 4.740 0.035 0.000 0.229 57 N C -0.174 175.177 175.510 -0.265 0.000 1.294 57 N CA 0.062 52.931 53.050 -0.302 0.000 0.883 57 N CB 1.323 39.666 38.487 -0.239 0.000 1.148 57 N HN 0.447 nan 8.380 nan 0.000 0.511 58 S N 1.463 117.000 115.700 -0.271 0.000 2.593 58 S HA 0.355 4.847 4.470 0.035 0.000 0.269 58 S C -2.620 171.956 174.600 -0.040 0.000 1.334 58 S CA -0.897 57.256 58.200 -0.079 0.000 1.015 58 S CB 0.465 63.726 63.200 0.101 0.000 0.912 58 S HN -0.096 nan 8.310 nan 0.000 0.541 59 P HA 0.216 nan 4.420 nan 0.000 0.262 59 P C 1.077 178.363 177.300 -0.024 0.000 1.182 59 P CA 1.504 64.583 63.100 -0.034 0.000 0.761 59 P CB -0.064 31.635 31.700 -0.000 0.000 0.795 60 G N 1.559 110.321 108.800 -0.064 0.000 2.184 60 G HA2 -0.298 3.683 3.960 0.035 0.000 0.264 60 G HA3 -0.298 3.683 3.960 0.035 0.000 0.264 60 G C -0.215 174.635 174.900 -0.083 0.000 0.975 60 G CA -0.115 44.990 45.100 0.008 0.000 0.642 60 G HN 0.578 nan 8.290 nan 0.000 0.536 61 Y N 0.685 120.767 120.300 -0.363 0.000 2.328 61 Y HA 0.675 5.247 4.550 0.036 0.000 0.337 61 Y C -0.385 175.156 175.900 -0.599 0.000 1.008 61 Y CA -1.327 56.602 58.100 -0.284 0.000 1.129 61 Y CB 0.778 39.190 38.460 -0.081 0.000 1.185 61 Y HN 0.163 nan 8.280 nan 0.000 0.476 62 Y N 3.223 123.148 120.300 -0.625 0.000 2.544 62 Y HA 0.319 4.891 4.550 0.037 0.000 0.342 62 Y C -0.599 174.908 175.900 -0.655 0.000 1.062 62 Y CA -1.370 56.478 58.100 -0.420 0.000 1.023 62 Y CB 1.571 39.877 38.460 -0.257 0.000 1.308 62 Y HN 0.512 nan 8.280 nan 0.000 0.457 63 D N 0.182 120.336 120.400 -0.410 0.000 2.332 63 D HA 0.457 5.118 4.640 0.035 0.000 0.252 63 D C 0.884 176.829 176.300 -0.591 0.000 1.050 63 D CA 0.788 54.443 54.000 -0.575 0.000 0.970 63 D CB 1.801 42.060 40.800 -0.902 0.000 1.141 63 D HN 0.875 nan 8.370 nan 0.000 0.485 64 G N 0.733 109.374 108.800 -0.266 0.000 2.157 64 G HA2 -0.335 3.646 3.960 0.035 0.000 0.248 64 G HA3 -0.335 3.646 3.960 0.035 0.000 0.248 64 G C 1.108 176.068 174.900 0.099 0.000 0.979 64 G CA 0.356 45.519 45.100 0.105 0.000 0.650 64 G HN 0.491 nan 8.290 nan 0.000 0.529 65 R N -1.252 119.194 120.500 -0.091 0.000 2.080 65 R HA 0.141 4.503 4.340 0.035 0.000 0.222 65 R C 0.480 176.656 176.300 -0.208 0.000 1.107 65 R CA 0.731 56.692 56.100 -0.232 0.000 0.980 65 R CB 0.006 30.074 30.300 -0.386 0.000 0.879 65 R HN 0.387 nan 8.270 nan 0.000 0.439 66 Y N -0.106 120.201 120.300 0.011 0.000 2.359 66 Y HA -0.001 4.570 4.550 0.036 0.000 0.334 66 Y C 0.327 176.385 175.900 0.264 0.000 1.058 66 Y CA -0.569 57.566 58.100 0.058 0.000 1.244 66 Y CB 0.323 38.812 38.460 0.048 0.000 1.187 66 Y HN -0.017 nan 8.280 nan 0.000 0.510 67 W N 0.496 121.862 121.300 0.109 0.000 2.848 67 W HA 0.489 5.169 4.660 0.033 0.000 0.396 67 W C -0.003 176.450 176.519 -0.111 0.000 1.553 67 W CA -1.250 56.079 57.345 -0.027 0.000 1.488 67 W CB 0.360 29.790 29.460 -0.051 0.000 1.732 67 W HN 0.244 nan 8.180 nan 0.000 0.681 68 T N 1.225 115.703 114.554 -0.127 0.000 2.794 68 T HA 0.467 4.838 4.350 0.035 0.000 0.280 68 T C -0.253 174.310 174.700 -0.228 0.000 0.987 68 T CA -0.709 61.209 62.100 -0.303 0.000 0.993 68 T CB 0.380 68.934 68.868 -0.524 0.000 0.939 68 T HN 0.355 nan 8.240 nan 0.000 0.449 69 M N 5.900 125.508 119.600 0.014 0.000 2.246 69 M HA 0.193 4.694 4.480 0.035 0.000 0.350 69 M C -0.308 176.208 176.300 0.360 0.000 1.406 69 M CA -0.461 54.948 55.300 0.182 0.000 1.089 69 M CB 0.313 32.990 32.600 0.130 0.000 1.782 69 M HN 0.758 nan 8.290 nan 0.000 0.457 70 W N 8.982 130.469 121.300 0.312 0.000 2.416 70 W HA 0.199 4.882 4.660 0.038 0.000 0.318 70 W C -0.146 176.477 176.519 0.173 0.000 1.150 70 W CA -0.248 57.286 57.345 0.314 0.000 1.392 70 W CB 0.382 29.986 29.460 0.240 0.000 1.311 70 W HN 0.904 nan 8.180 nan 0.000 0.436 71 K N 1.843 122.052 120.400 -0.318 0.000 1.979 71 K HA -0.302 4.039 4.320 0.035 0.000 0.143 71 K C -0.403 176.174 176.600 -0.038 0.000 1.185 71 K CA 1.443 57.577 56.287 -0.256 0.000 0.336 71 K CB -1.397 30.900 32.500 -0.338 0.000 0.680 71 K HN 0.525 nan 8.250 nan 0.000 0.783 72 L N 0.703 121.933 121.223 0.012 0.000 2.359 72 L HA 0.480 4.841 4.340 0.035 0.000 0.256 72 L C -2.518 174.370 176.870 0.030 0.000 1.026 72 L CA -2.236 52.634 54.840 0.050 0.000 0.828 72 L CB 2.011 44.118 42.059 0.080 0.000 1.406 72 L HN 0.302 nan 8.230 nan 0.000 0.413 73 P HA 0.131 nan 4.420 nan 0.000 0.266 73 P C -0.623 176.466 177.300 -0.351 0.000 1.195 73 P CA 0.202 63.140 63.100 -0.270 0.000 0.768 73 P CB 0.343 31.639 31.700 -0.675 0.000 0.838 74 M N 3.084 122.568 119.600 -0.193 0.000 3.596 74 M HA 0.192 4.693 4.480 0.035 0.000 0.219 74 M C -0.417 175.849 176.300 -0.056 0.000 1.471 74 M CA -0.093 55.171 55.300 -0.060 0.000 1.644 74 M CB -0.916 31.702 32.600 0.031 0.000 1.083 74 M HN 0.195 nan 8.290 nan 0.000 0.579 75 F N 0.788 120.785 119.950 0.079 0.000 2.563 75 F HA 0.275 4.824 4.527 0.036 0.000 0.363 75 F C 1.658 177.492 175.800 0.056 0.000 1.123 75 F CA 1.015 59.054 58.000 0.066 0.000 1.307 75 F CB 0.173 39.198 39.000 0.041 0.000 1.115 75 F HN 0.758 nan 8.300 nan 0.000 0.592 76 G N 0.906 109.846 108.800 0.233 0.000 2.155 76 G HA2 -0.334 3.647 3.960 0.035 0.000 0.257 76 G HA3 -0.334 3.647 3.960 0.035 0.000 0.257 76 G C 0.206 175.167 174.900 0.103 0.000 0.983 76 G CA -0.158 45.028 45.100 0.143 0.000 0.676 76 G HN 0.971 nan 8.290 nan 0.000 0.528 77 C N 1.399 120.757 119.300 0.097 0.000 2.637 77 C HA 0.649 5.130 4.460 0.035 0.000 0.418 77 C C 2.028 177.055 174.990 0.062 0.000 1.319 77 C CA 1.299 60.362 59.018 0.075 0.000 1.949 77 C CB 0.348 28.130 27.740 0.071 0.000 2.639 77 C HN 0.939 nan 8.230 nan 0.000 0.594 78 T N -0.275 114.310 114.554 0.052 0.000 2.986 78 T HA 0.215 4.587 4.350 0.035 0.000 0.264 78 T C -0.367 174.355 174.700 0.037 0.000 0.964 78 T CA 0.078 62.202 62.100 0.040 0.000 0.895 78 T CB -0.083 68.805 68.868 0.035 0.000 1.163 78 T HN 0.714 nan 8.240 nan 0.000 0.517 79 D N 1.338 121.764 120.400 0.044 0.000 2.629 79 D HA 0.477 5.138 4.640 0.035 0.000 0.250 79 D C -2.193 174.138 176.300 0.051 0.000 1.126 79 D CA -2.493 51.532 54.000 0.042 0.000 0.852 79 D CB 2.450 43.273 40.800 0.038 0.000 1.335 79 D HN -0.230 nan 8.370 nan 0.000 0.518 80 P HA -0.091 nan 4.420 nan 0.000 0.219 80 P C 0.919 178.256 177.300 0.061 0.000 1.146 80 P CA 1.283 64.423 63.100 0.066 0.000 0.808 80 P CB 0.238 31.977 31.700 0.065 0.000 0.779 81 A N -0.405 122.444 122.820 0.050 0.000 1.972 81 A HA -0.267 4.074 4.320 0.035 0.000 0.219 81 A C 2.188 179.800 177.584 0.046 0.000 1.169 81 A CA 1.503 53.566 52.037 0.043 0.000 0.635 81 A CB -1.125 17.896 19.000 0.036 0.000 0.810 81 A HN 0.223 nan 8.150 nan 0.000 0.446 82 Q N -0.457 119.374 119.800 0.052 0.000 2.061 82 Q HA -0.143 4.219 4.340 0.035 0.000 0.204 82 Q C 2.164 178.205 176.000 0.068 0.000 0.984 82 Q CA 1.834 57.673 55.803 0.060 0.000 0.846 82 Q CB -0.447 28.329 28.738 0.064 0.000 0.902 82 Q HN 0.516 nan 8.270 nan 0.000 0.421 83 V N 1.363 121.319 119.914 0.070 0.000 2.295 83 V HA -0.253 3.888 4.120 0.035 0.000 0.246 83 V C 2.215 178.340 176.094 0.052 0.000 1.049 83 V CA 1.604 63.947 62.300 0.073 0.000 1.024 83 V CB -0.632 31.242 31.823 0.084 0.000 0.648 83 V HN 0.359 nan 8.190 nan 0.000 0.447 84 L N 0.179 121.432 121.223 0.049 0.000 2.191 84 L HA -0.133 4.228 4.340 0.035 0.000 0.212 84 L C 2.411 179.283 176.870 0.004 0.000 1.103 84 L CA 1.136 55.993 54.840 0.029 0.000 0.769 84 L CB -0.830 41.253 42.059 0.040 0.000 0.908 84 L HN 0.385 nan 8.230 nan 0.000 0.438 85 N N 0.053 118.765 118.700 0.019 0.000 2.142 85 N HA -0.153 4.608 4.740 0.035 0.000 0.186 85 N C 1.831 177.345 175.510 0.006 0.000 1.023 85 N CA 1.051 54.110 53.050 0.015 0.000 0.852 85 N CB -0.057 38.452 38.487 0.037 0.000 0.998 85 N HN 0.268 nan 8.380 nan 0.000 0.424 86 E N 0.793 121.014 120.200 0.035 0.000 2.110 86 E HA -0.124 4.247 4.350 0.035 0.000 0.193 86 E C 2.014 178.506 176.600 -0.180 0.000 0.988 86 E CA 0.278 56.707 56.400 0.048 0.000 0.804 86 E CB -0.433 29.373 29.700 0.177 0.000 0.745 86 E HN 0.225 nan 8.360 nan 0.000 0.458 87 L N 1.646 122.780 121.223 -0.150 0.000 2.042 87 L HA -0.195 4.166 4.340 0.035 0.000 0.210 87 L C 2.105 178.802 176.870 -0.288 0.000 1.076 87 L CA 1.892 56.598 54.840 -0.224 0.000 0.749 87 L CB -0.413 41.584 42.059 -0.103 0.000 0.893 87 L HN -0.082 nan 8.230 nan 0.000 0.432 88 E N -0.136 119.950 120.200 -0.191 0.000 2.077 88 E HA -0.239 4.132 4.350 0.035 0.000 0.193 88 E C 2.217 178.681 176.600 -0.227 0.000 0.989 88 E CA 1.453 57.741 56.400 -0.187 0.000 0.800 88 E CB -0.159 29.481 29.700 -0.101 0.000 0.746 88 E HN 0.640 nan 8.360 nan 0.000 0.452 89 E N -0.770 119.314 120.200 -0.194 0.000 2.106 89 E HA -0.182 4.189 4.350 0.035 0.000 0.192 89 E C 2.083 178.440 176.600 -0.406 0.000 0.984 89 E CA 1.050 57.361 56.400 -0.147 0.000 0.806 89 E CB -0.154 29.593 29.700 0.078 0.000 0.750 89 E HN 0.345 nan 8.360 nan 0.000 0.458 90 C N 0.978 119.747 119.300 -0.885 0.000 2.432 90 C HA -0.081 4.401 4.460 0.035 0.000 0.277 90 C C 2.485 177.046 174.990 -0.715 0.000 1.249 90 C CA 1.123 59.264 59.018 -1.461 0.000 1.725 90 C CB -0.660 26.102 27.740 -1.630 0.000 2.028 90 C HN 0.362 nan 8.230 nan 0.000 0.477 91 K N 0.500 120.546 120.400 -0.589 0.000 2.103 91 K HA -0.170 4.172 4.320 0.035 0.000 0.207 91 K C 2.381 178.747 176.600 -0.390 0.000 1.048 91 K CA 1.394 57.335 56.287 -0.578 0.000 0.930 91 K CB -0.259 31.822 32.500 -0.699 0.000 0.716 91 K HN 0.419 nan 8.250 nan 0.000 0.444 92 K N 1.734 121.947 120.400 -0.313 0.000 2.057 92 K HA -0.225 4.116 4.320 0.035 0.000 0.207 92 K C 1.835 178.307 176.600 -0.214 0.000 1.049 92 K CA 1.779 57.938 56.287 -0.212 0.000 0.931 92 K CB 0.040 32.450 32.500 -0.152 0.000 0.714 92 K HN 0.196 nan 8.250 nan 0.000 0.440 93 E N -1.357 118.691 120.200 -0.252 0.000 2.230 93 E HA -0.096 4.276 4.350 0.035 0.000 0.192 93 E C -0.201 176.054 176.600 -0.575 0.000 0.987 93 E CA 0.510 56.700 56.400 -0.350 0.000 0.841 93 E CB 0.261 29.819 29.700 -0.237 0.000 0.783 93 E HN 0.242 nan 8.360 nan 0.000 0.481 94 Y N -0.113 120.032 120.300 -0.258 0.000 2.511 94 Y HA 0.256 4.826 4.550 0.035 0.000 0.356 94 Y C -2.011 173.781 175.900 -0.179 0.000 1.002 94 Y CA -1.950 56.026 58.100 -0.206 0.000 1.127 94 Y CB 1.471 39.764 38.460 -0.279 0.000 1.137 94 Y HN 0.104 nan 8.280 nan 0.000 0.652 95 P HA -0.117 nan 4.420 nan 0.000 0.234 95 P C 0.411 177.784 177.300 0.120 0.000 1.167 95 P CA 1.228 64.322 63.100 -0.010 0.000 0.763 95 P CB 0.420 32.098 31.700 -0.036 0.000 0.835 96 N N -0.483 118.257 118.700 0.067 0.000 2.280 96 N HA 0.127 4.888 4.740 0.035 0.000 0.192 96 N C 0.421 175.874 175.510 -0.096 0.000 1.109 96 N CA -0.198 52.854 53.050 0.003 0.000 0.855 96 N CB 0.097 38.595 38.487 0.018 0.000 0.974 96 N HN -0.034 nan 8.380 nan 0.000 0.482 97 A N 0.397 123.211 122.820 -0.011 0.000 2.294 97 A HA 0.663 5.004 4.320 0.035 0.000 0.330 97 A C -0.923 176.545 177.584 -0.194 0.000 1.133 97 A CA -0.594 51.380 52.037 -0.104 0.000 0.836 97 A CB 0.542 19.582 19.000 0.068 0.000 1.190 97 A HN 0.091 nan 8.150 nan 0.000 0.492 98 F N 0.362 120.191 119.950 -0.201 0.000 2.396 98 F HA 0.555 5.102 4.527 0.033 0.000 0.343 98 F C 0.303 176.085 175.800 -0.029 0.000 1.104 98 F CA 0.121 57.983 58.000 -0.230 0.000 1.161 98 F CB 1.129 39.859 39.000 -0.449 0.000 1.146 98 F HN 0.248 nan 8.300 nan 0.000 0.522 99 I N 3.951 124.720 120.570 0.331 0.000 2.545 99 I HA 0.544 4.736 4.170 0.035 0.000 0.292 99 I C -0.676 175.619 176.117 0.297 0.000 1.040 99 I CA -0.918 60.574 61.300 0.320 0.000 1.068 99 I CB 2.242 40.349 38.000 0.179 0.000 1.251 99 I HN 0.601 nan 8.210 nan 0.000 0.424 100 R N 5.748 126.410 120.500 0.270 0.000 2.837 100 R HA 0.776 5.137 4.340 0.035 0.000 0.271 100 R C -1.691 174.525 176.300 -0.140 0.000 0.993 100 R CA -0.887 55.228 56.100 0.026 0.000 0.931 100 R CB 2.083 32.367 30.300 -0.026 0.000 1.206 100 R HN 0.478 nan 8.270 nan 0.000 0.474 101 I N 3.575 123.863 120.570 -0.470 0.000 2.359 101 I HA 0.400 4.592 4.170 0.035 0.000 0.294 101 I C 0.272 176.097 176.117 -0.488 0.000 0.987 101 I CA -1.059 59.940 61.300 -0.502 0.000 1.225 101 I CB 1.566 39.124 38.000 -0.738 0.000 1.366 101 I HN 0.604 nan 8.210 nan 0.000 0.466 102 I N 2.235 122.638 120.570 -0.277 0.000 2.957 102 I HA 0.983 5.174 4.170 0.035 0.000 0.310 102 I C -0.283 175.665 176.117 -0.282 0.000 1.063 102 I CA -0.681 60.435 61.300 -0.306 0.000 1.033 102 I CB 2.315 40.086 38.000 -0.381 0.000 1.230 102 I HN 0.544 nan 8.210 nan 0.000 0.447 103 G N 2.491 111.066 108.800 -0.375 0.000 2.620 103 G HA2 0.713 4.695 3.960 0.035 0.000 0.301 103 G HA3 0.713 4.695 3.960 0.035 0.000 0.301 103 G C -1.861 172.738 174.900 -0.501 0.000 1.347 103 G CA -0.513 44.433 45.100 -0.256 0.000 0.971 103 G HN 0.471 nan 8.290 nan 0.000 0.488 104 F N 0.569 120.487 119.950 -0.054 0.000 2.495 104 F HA 0.420 4.970 4.527 0.037 0.000 0.327 104 F C -0.283 175.487 175.800 -0.050 0.000 1.103 104 F CA -0.910 57.045 58.000 -0.075 0.000 0.949 104 F CB 2.742 41.728 39.000 -0.022 0.000 1.142 104 F HN 0.306 nan 8.300 nan 0.000 0.457 105 D N 1.009 121.442 120.400 0.054 0.000 2.472 105 D HA 0.140 4.802 4.640 0.035 0.000 0.234 105 D C 0.930 177.319 176.300 0.148 0.000 1.088 105 D CA -0.195 53.846 54.000 0.067 0.000 0.882 105 D CB 1.155 41.840 40.800 -0.192 0.000 1.037 105 D HN 0.482 nan 8.370 nan 0.000 0.520 106 S N 2.918 118.738 115.700 0.201 0.000 2.442 106 S HA -0.187 4.304 4.470 0.035 0.000 0.236 106 S C 1.567 176.237 174.600 0.116 0.000 1.007 106 S CA 0.635 58.929 58.200 0.156 0.000 0.965 106 S CB -0.200 63.102 63.200 0.170 0.000 0.773 106 S HN 0.591 nan 8.310 nan 0.000 0.504 107 N N 1.505 120.283 118.700 0.130 0.000 2.171 107 N HA -0.036 4.725 4.740 0.035 0.000 0.184 107 N C 2.058 177.616 175.510 0.080 0.000 1.021 107 N CA 0.763 53.875 53.050 0.102 0.000 0.854 107 N CB -0.126 38.433 38.487 0.120 0.000 0.994 107 N HN 0.443 nan 8.380 nan 0.000 0.426 108 R N 0.915 121.462 120.500 0.079 0.000 2.275 108 R HA 0.003 4.364 4.340 0.035 0.000 0.199 108 R C -0.191 176.134 176.300 0.041 0.000 0.989 108 R CA 0.471 56.600 56.100 0.048 0.000 1.016 108 R CB 0.219 30.534 30.300 0.024 0.000 0.918 108 R HN 0.212 nan 8.270 nan 0.000 0.473 109 E N -0.661 119.574 120.200 0.058 0.000 2.637 109 E HA -0.178 4.193 4.350 0.035 0.000 0.265 109 E C -0.712 175.928 176.600 0.068 0.000 1.073 109 E CA 0.624 57.061 56.400 0.061 0.000 0.778 109 E CB -1.869 27.857 29.700 0.044 0.000 1.362 109 E HN 0.323 nan 8.360 nan 0.000 0.413 110 V N -3.599 116.357 119.914 0.070 0.000 3.181 110 V HA 0.469 4.610 4.120 0.035 0.000 0.308 110 V C -0.136 176.008 176.094 0.083 0.000 1.214 110 V CA -1.142 61.202 62.300 0.072 0.000 1.053 110 V CB 1.975 33.799 31.823 0.001 0.000 1.069 110 V HN 0.177 nan 8.190 nan 0.000 0.441 111 Q N 0.363 120.200 119.800 0.060 0.000 2.352 111 Q HA 0.383 4.745 4.340 0.035 0.000 0.260 111 Q C 0.488 176.334 176.000 -0.257 0.000 0.976 111 Q CA 0.192 55.893 55.803 -0.170 0.000 0.881 111 Q CB 1.319 29.921 28.738 -0.228 0.000 1.235 111 Q HN 1.205 nan 8.270 nan 0.000 0.419 112 C N 3.062 122.122 119.300 -0.399 0.000 3.882 112 C HA 0.583 5.064 4.460 0.035 0.000 0.340 112 C C -0.030 174.729 174.990 -0.385 0.000 1.563 112 C CA -0.695 58.057 59.018 -0.442 0.000 1.870 112 C CB -0.004 27.289 27.740 -0.744 0.000 2.795 112 C HN 0.595 nan 8.230 nan 0.000 0.692 113 I N 1.239 121.618 120.570 -0.317 0.000 2.969 113 I HA 0.670 4.861 4.170 0.035 0.000 0.307 113 I C -0.579 175.458 176.117 -0.133 0.000 1.149 113 I CA 0.040 61.267 61.300 -0.122 0.000 1.008 113 I CB 1.819 39.836 38.000 0.028 0.000 1.232 113 I HN 0.227 nan 8.210 nan 0.000 0.435 114 S N 4.894 120.591 115.700 -0.006 0.000 2.388 114 S HA 0.553 5.044 4.470 0.035 0.000 0.279 114 S C -1.516 173.126 174.600 0.069 0.000 0.987 114 S CA -0.537 57.605 58.200 -0.097 0.000 0.993 114 S CB 0.119 63.213 63.200 -0.177 0.000 1.207 114 S HN 0.473 nan 8.310 nan 0.000 0.425 115 F N 2.788 122.722 119.950 -0.027 0.000 2.596 115 F HA 0.755 5.304 4.527 0.036 0.000 0.311 115 F C -0.875 174.951 175.800 0.043 0.000 1.116 115 F CA -1.357 56.655 58.000 0.020 0.000 0.957 115 F CB 0.548 39.572 39.000 0.041 0.000 1.250 115 F HN 0.344 nan 8.300 nan 0.000 0.444 116 I N 3.352 124.038 120.570 0.194 0.000 2.618 116 I HA 0.430 4.621 4.170 0.035 0.000 0.284 116 I C 0.689 176.915 176.117 0.181 0.000 1.146 116 I CA 0.529 61.901 61.300 0.119 0.000 1.425 116 I CB 1.222 39.262 38.000 0.067 0.000 1.383 116 I HN 0.895 nan 8.210 nan 0.000 0.562 117 A N 6.581 129.470 122.820 0.115 0.000 2.192 117 A HA 0.225 4.566 4.320 0.035 0.000 0.208 117 A C -0.133 177.574 177.584 0.205 0.000 1.220 117 A CA 0.185 52.321 52.037 0.164 0.000 0.900 117 A CB 0.057 19.105 19.000 0.081 0.000 0.937 117 A HN 0.687 nan 8.150 nan 0.000 0.487 118 Y N -0.245 120.071 120.300 0.028 0.000 2.519 118 Y HA 0.577 5.149 4.550 0.037 0.000 0.336 118 Y C -1.486 174.404 175.900 -0.017 0.000 1.089 118 Y CA -1.041 57.057 58.100 -0.002 0.000 1.025 118 Y CB 1.186 39.623 38.460 -0.038 0.000 1.318 118 Y HN -0.017 nan 8.280 nan 0.000 0.452 119 K N 6.432 126.294 120.400 -0.897 0.000 2.422 119 K HA 0.507 4.848 4.320 0.035 0.000 0.251 119 K C -2.899 173.079 176.600 -1.036 0.000 0.933 119 K CA -2.056 53.800 56.287 -0.717 0.000 0.798 119 K CB 2.447 34.809 32.500 -0.229 0.000 1.238 119 K HN 0.361 nan 8.250 nan 0.000 0.428 120 P HA 0.004 nan 4.420 nan 0.000 0.272 120 P C -0.969 176.304 177.300 -0.045 0.000 1.240 120 P CA -0.359 62.505 63.100 -0.392 0.000 0.791 120 P CB 0.465 31.954 31.700 -0.352 0.000 0.978 121 A N 1.320 124.137 122.820 -0.004 0.000 2.546 121 A HA 0.398 4.739 4.320 0.035 0.000 0.243 121 A C 1.381 178.949 177.584 -0.027 0.000 1.063 121 A CA 0.847 52.885 52.037 0.001 0.000 0.757 121 A CB -1.603 17.395 19.000 -0.004 0.000 0.991 121 A HN 0.887 nan 8.150 nan 0.000 0.503 122 G N 0.566 109.320 108.800 -0.078 0.000 2.141 122 G HA2 -0.214 3.767 3.960 0.035 0.000 0.231 122 G HA3 -0.214 3.767 3.960 0.035 0.000 0.231 122 G C -0.137 174.558 174.900 -0.341 0.000 0.984 122 G CA 0.615 45.582 45.100 -0.222 0.000 0.660 122 G HN 0.851 nan 8.290 nan 0.000 0.525 123 Y N 0.000 120.312 120.300 0.019 0.000 2.660 123 Y HA 0.000 4.570 4.550 0.034 0.000 0.201 123 Y CA 0.000 58.173 58.100 0.122 0.000 1.940 123 Y CB 0.000 38.611 38.460 0.252 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758