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 1faz_1_A DATA FIRST_RESID 1 DATA SEQUENCE APADKPQVLA SFTQTSASSQ NAWLAANRNQ SAWAAYEFDW STDLcTQAPD DATA SEQUENCE NPFGFPFNTA cARHDFGYRN YKAAGSFDAN KSRIDSAFYE DMKRVcTGYT DATA SEQUENCE GEKNTAcNST AWTYYQAVKI FG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.451 177.584 -0.221 0.000 1.274 1 A CA 0.000 51.915 52.037 -0.204 0.000 0.836 1 A CB 0.000 18.879 19.000 -0.202 0.000 0.831 2 P HA 0.464 nan 4.420 nan 0.000 0.269 2 P C 1.094 178.335 177.300 -0.099 0.000 1.215 2 P CA 0.379 63.316 63.100 -0.271 0.000 0.780 2 P CB 0.686 32.109 31.700 -0.462 0.000 0.898 3 A N 2.063 124.863 122.820 -0.034 0.000 1.978 3 A HA -0.186 4.121 4.320 -0.021 0.000 0.220 3 A C 1.411 179.036 177.584 0.069 0.000 1.170 3 A CA 1.916 53.961 52.037 0.014 0.000 0.636 3 A CB -0.989 18.019 19.000 0.014 0.000 0.810 3 A HN 0.714 nan 8.150 nan 0.000 0.448 4 D N -0.679 119.797 120.400 0.128 0.000 2.325 4 D HA -0.009 4.619 4.640 -0.021 0.000 0.225 4 D C 1.222 177.693 176.300 0.286 0.000 1.096 4 D CA 0.449 54.561 54.000 0.187 0.000 0.844 4 D CB -0.228 40.688 40.800 0.194 0.000 0.925 4 D HN 0.527 nan 8.370 nan 0.000 0.513 5 K N 1.015 121.609 120.400 0.323 0.000 2.044 5 K HA -0.123 4.185 4.320 -0.021 0.000 0.210 5 K C -0.780 175.969 176.600 0.248 0.000 1.049 5 K CA 1.331 57.857 56.287 0.399 0.000 0.927 5 K CB -0.625 32.017 32.500 0.237 0.000 0.713 5 K HN 0.116 nan 8.250 nan 0.000 0.443 6 P HA -0.127 nan 4.420 nan 0.000 0.216 6 P C 0.794 178.159 177.300 0.108 0.000 1.150 6 P CA 1.324 64.487 63.100 0.104 0.000 0.837 6 P CB 0.076 31.825 31.700 0.082 0.000 0.786 7 Q N -0.928 118.934 119.800 0.104 0.000 2.123 7 Q HA -0.060 4.267 4.340 -0.021 0.000 0.199 7 Q C 2.155 178.164 176.000 0.015 0.000 0.966 7 Q CA 1.032 56.877 55.803 0.070 0.000 0.845 7 Q CB -1.295 27.484 28.738 0.069 0.000 0.907 7 Q HN 0.061 nan 8.270 nan 0.000 0.439 8 V N 0.382 120.307 119.914 0.019 0.000 2.358 8 V HA -0.206 3.902 4.120 -0.021 0.000 0.246 8 V C 1.991 177.926 176.094 -0.266 0.000 1.047 8 V CA 1.379 63.564 62.300 -0.193 0.000 1.035 8 V CB -0.467 31.270 31.823 -0.142 0.000 0.658 8 V HN 0.322 nan 8.190 nan 0.000 0.452 9 L N 0.834 122.084 121.223 0.046 0.000 2.083 9 L HA -0.058 4.269 4.340 -0.021 0.000 0.209 9 L C 2.409 179.357 176.870 0.130 0.000 1.083 9 L CA 2.329 57.215 54.840 0.076 0.000 0.752 9 L CB -0.918 41.154 42.059 0.020 0.000 0.899 9 L HN 0.220 nan 8.230 nan 0.000 0.433 10 A N -1.535 121.363 122.820 0.131 0.000 1.898 10 A HA -0.167 4.140 4.320 -0.021 0.000 0.216 10 A C 2.376 180.011 177.584 0.085 0.000 1.181 10 A CA 1.852 53.993 52.037 0.174 0.000 0.620 10 A CB -0.937 18.144 19.000 0.134 0.000 0.819 10 A HN 0.501 nan 8.150 nan 0.000 0.442 11 S N -1.047 114.635 115.700 -0.029 0.000 2.419 11 S HA -0.050 4.408 4.470 -0.021 0.000 0.233 11 S C 1.369 175.969 174.600 0.000 0.000 1.016 11 S CA 1.036 59.190 58.200 -0.076 0.000 0.974 11 S CB -0.491 62.583 63.200 -0.210 0.000 0.786 11 S HN 0.619 nan 8.310 nan 0.000 0.492 12 F N 1.296 121.251 119.950 0.008 0.000 2.789 12 F HA 0.045 4.558 4.527 -0.025 0.000 0.300 12 F C 1.723 177.504 175.800 -0.033 0.000 1.132 12 F CA 0.391 58.379 58.000 -0.020 0.000 1.404 12 F CB 0.266 39.220 39.000 -0.076 0.000 1.114 12 F HN 0.204 nan 8.300 nan 0.000 0.584 13 T N -2.882 111.794 114.554 0.205 0.000 3.331 13 T HA 0.230 4.567 4.350 -0.021 0.000 0.282 13 T C 0.076 174.829 174.700 0.089 0.000 1.010 13 T CA -0.492 61.691 62.100 0.138 0.000 0.928 13 T CB 0.025 69.039 68.868 0.244 0.000 1.154 13 T HN -0.189 nan 8.240 nan 0.000 0.516 14 Q N 1.404 121.250 119.800 0.076 0.000 2.193 14 Q HA 0.370 4.698 4.340 -0.021 0.000 0.246 14 Q C 1.499 177.524 176.000 0.042 0.000 0.959 14 Q CA -0.108 55.726 55.803 0.053 0.000 0.904 14 Q CB 1.560 30.328 28.738 0.049 0.000 1.238 14 Q HN 0.493 nan 8.270 nan 0.000 0.469 15 T N -3.386 111.186 114.554 0.030 0.000 3.085 15 T HA -0.012 4.325 4.350 -0.021 0.000 0.263 15 T C 0.947 175.649 174.700 0.004 0.000 1.127 15 T CA 0.395 62.505 62.100 0.016 0.000 1.103 15 T CB -0.092 68.779 68.868 0.005 0.000 0.921 15 T HN 0.497 nan 8.240 nan 0.000 0.510 16 S N 0.823 116.532 115.700 0.014 0.000 2.584 16 S HA 0.594 5.051 4.470 -0.021 0.000 0.270 16 S C 1.704 176.316 174.600 0.021 0.000 1.346 16 S CA -0.360 57.847 58.200 0.013 0.000 1.018 16 S CB 1.015 64.227 63.200 0.021 0.000 0.899 16 S HN 0.430 nan 8.310 nan 0.000 0.542 17 A N 2.111 124.939 122.820 0.014 0.000 1.972 17 A HA -0.042 4.266 4.320 -0.021 0.000 0.219 17 A C 2.449 180.061 177.584 0.045 0.000 1.169 17 A CA 1.725 53.776 52.037 0.023 0.000 0.635 17 A CB -1.571 17.435 19.000 0.011 0.000 0.810 17 A HN 1.306 nan 8.150 nan 0.000 0.446 18 S N -0.665 115.062 115.700 0.046 0.000 2.402 18 S HA -0.145 4.313 4.470 -0.021 0.000 0.229 18 S C 2.109 176.763 174.600 0.091 0.000 1.021 18 S CA 1.612 59.849 58.200 0.061 0.000 0.974 18 S CB -0.698 62.532 63.200 0.051 0.000 0.800 18 S HN 0.542 nan 8.310 nan 0.000 0.484 19 S N 1.214 116.968 115.700 0.090 0.000 2.368 19 S HA -0.152 4.306 4.470 -0.021 0.000 0.224 19 S C 2.183 176.885 174.600 0.169 0.000 1.029 19 S CA 1.314 59.592 58.200 0.130 0.000 0.988 19 S CB -0.621 62.639 63.200 0.098 0.000 0.838 19 S HN 0.717 nan 8.310 nan 0.000 0.462 20 Q N 0.451 120.322 119.800 0.118 0.000 2.084 20 Q HA -0.136 4.191 4.340 -0.021 0.000 0.202 20 Q C 1.687 177.794 176.000 0.178 0.000 0.978 20 Q CA 1.619 57.504 55.803 0.137 0.000 0.844 20 Q CB -0.235 28.555 28.738 0.086 0.000 0.898 20 Q HN 0.499 nan 8.270 nan 0.000 0.426 21 N N 0.449 119.225 118.700 0.128 0.000 2.166 21 N HA -0.125 4.603 4.740 -0.021 0.000 0.186 21 N C 1.546 177.122 175.510 0.110 0.000 1.019 21 N CA 1.332 54.444 53.050 0.104 0.000 0.856 21 N CB -0.398 38.136 38.487 0.078 0.000 0.993 21 N HN 0.350 nan 8.380 nan 0.000 0.426 22 A N -0.204 122.713 122.820 0.162 0.000 1.898 22 A HA -0.134 4.174 4.320 -0.021 0.000 0.216 22 A C 2.178 179.851 177.584 0.148 0.000 1.181 22 A CA 1.107 53.275 52.037 0.219 0.000 0.620 22 A CB -1.090 18.088 19.000 0.295 0.000 0.819 22 A HN 0.503 nan 8.150 nan 0.000 0.442 23 W N 0.628 121.861 121.300 -0.112 0.000 2.388 23 W HA -0.094 4.550 4.660 -0.026 0.000 0.294 23 W C 1.703 177.965 176.519 -0.428 0.000 1.212 23 W CA 1.689 58.668 57.345 -0.610 0.000 1.271 23 W CB -0.226 28.905 29.460 -0.548 0.000 1.126 23 W HN 0.248 nan 8.180 nan 0.000 0.535 24 L N 0.445 121.607 121.223 -0.102 0.000 2.083 24 L HA -0.205 4.122 4.340 -0.021 0.000 0.209 24 L C 2.704 179.385 176.870 -0.315 0.000 1.083 24 L CA 1.457 56.171 54.840 -0.210 0.000 0.752 24 L CB -1.309 40.765 42.059 0.026 0.000 0.899 24 L HN 0.088 nan 8.230 nan 0.000 0.433 25 A N -0.126 122.580 122.820 -0.190 0.000 1.898 25 A HA -0.117 4.190 4.320 -0.021 0.000 0.216 25 A C 2.522 179.994 177.584 -0.187 0.000 1.181 25 A CA 1.586 53.553 52.037 -0.117 0.000 0.620 25 A CB -0.630 18.379 19.000 0.016 0.000 0.819 25 A HN 0.391 nan 8.150 nan 0.000 0.442 26 A N 0.281 122.886 122.820 -0.358 0.000 1.898 26 A HA -0.196 4.112 4.320 -0.021 0.000 0.216 26 A C 1.947 179.089 177.584 -0.735 0.000 1.181 26 A CA 2.007 53.761 52.037 -0.472 0.000 0.620 26 A CB -0.733 17.609 19.000 -1.097 0.000 0.819 26 A HN 0.594 nan 8.150 nan 0.000 0.442 27 N N -0.235 117.842 118.700 -1.038 0.000 2.205 27 N HA -0.147 4.580 4.740 -0.021 0.000 0.186 27 N C 1.745 176.848 175.510 -0.680 0.000 1.015 27 N CA 1.518 53.904 53.050 -1.105 0.000 0.862 27 N CB -0.256 37.462 38.487 -1.282 0.000 0.986 27 N HN 0.479 nan 8.380 nan 0.000 0.429 28 R N -0.780 119.449 120.500 -0.452 0.000 2.240 28 R HA 0.183 4.510 4.340 -0.021 0.000 0.203 28 R C -0.081 176.089 176.300 -0.217 0.000 1.011 28 R CA 0.508 56.446 56.100 -0.270 0.000 1.007 28 R CB 0.119 30.316 30.300 -0.172 0.000 0.911 28 R HN 0.278 nan 8.270 nan 0.000 0.468 29 N N 0.733 119.301 118.700 -0.221 0.000 2.610 29 N HA 0.063 4.791 4.740 -0.021 0.000 0.307 29 N C 0.082 175.548 175.510 -0.075 0.000 1.813 29 N CA -0.026 52.967 53.050 -0.094 0.000 0.901 29 N CB 1.275 39.782 38.487 0.033 0.000 1.354 29 N HN 0.178 nan 8.380 nan 0.000 0.491 30 Q N 0.385 119.967 119.800 -0.363 0.000 2.152 30 Q HA -0.164 4.164 4.340 -0.021 0.000 0.206 30 Q C 2.028 177.989 176.000 -0.065 0.000 0.985 30 Q CA 2.082 57.563 55.803 -0.536 0.000 0.863 30 Q CB -0.007 28.091 28.738 -1.066 0.000 0.904 30 Q HN 0.429 nan 8.270 nan 0.000 0.422 31 S N 0.409 116.074 115.700 -0.057 0.000 2.400 31 S HA -0.121 4.337 4.470 -0.021 0.000 0.232 31 S C 2.061 176.694 174.600 0.055 0.000 1.025 31 S CA 0.902 59.114 58.200 0.020 0.000 0.993 31 S CB -0.281 62.910 63.200 -0.015 0.000 0.808 31 S HN 0.402 nan 8.310 nan 0.000 0.478 32 A N -0.015 122.823 122.820 0.031 0.000 2.121 32 A HA 0.128 4.435 4.320 -0.021 0.000 0.218 32 A C 1.342 178.796 177.584 -0.217 0.000 1.154 32 A CA 0.599 52.573 52.037 -0.105 0.000 0.679 32 A CB -0.809 18.094 19.000 -0.162 0.000 0.795 32 A HN 0.778 nan 8.150 nan 0.000 0.458 33 W N -1.336 120.105 121.300 0.236 0.000 3.123 33 W HA 0.500 5.144 4.660 -0.028 0.000 0.383 33 W C 1.924 178.723 176.519 0.468 0.000 1.102 33 W CA -0.036 57.581 57.345 0.453 0.000 1.865 33 W CB 0.049 29.894 29.460 0.641 0.000 1.111 33 W HN 0.309 nan 8.180 nan 0.000 0.621 34 A N 0.884 123.937 122.820 0.388 0.000 1.948 34 A HA -0.153 4.154 4.320 -0.021 0.000 0.220 34 A C 2.207 179.912 177.584 0.202 0.000 1.177 34 A CA 2.347 54.554 52.037 0.283 0.000 0.636 34 A CB -0.868 18.221 19.000 0.149 0.000 0.815 34 A HN 0.231 nan 8.150 nan 0.000 0.449 35 A N -1.603 121.299 122.820 0.137 0.000 1.978 35 A HA -0.122 4.186 4.320 -0.021 0.000 0.220 35 A C 1.960 179.439 177.584 -0.176 0.000 1.170 35 A CA 1.602 53.606 52.037 -0.054 0.000 0.636 35 A CB -0.750 18.151 19.000 -0.166 0.000 0.810 35 A HN 0.640 nan 8.150 nan 0.000 0.448 36 Y N -0.659 119.646 120.300 0.008 0.000 2.544 36 Y HA 0.092 4.630 4.550 -0.021 0.000 0.286 36 Y C 0.539 176.212 175.900 -0.377 0.000 1.141 36 Y CA 0.731 58.669 58.100 -0.269 0.000 1.299 36 Y CB -0.199 37.950 38.460 -0.519 0.000 1.030 36 Y HN 0.466 nan 8.280 nan 0.000 0.543 37 E N -0.432 119.781 120.200 0.022 0.000 2.269 37 E HA -0.248 4.089 4.350 -0.021 0.000 0.223 37 E C -0.833 175.778 176.600 0.017 0.000 1.244 37 E CA -0.116 56.313 56.400 0.049 0.000 0.713 37 E CB -1.884 27.808 29.700 -0.012 0.000 1.178 37 E HN 0.216 nan 8.360 nan 0.000 0.370 38 F N 0.857 120.909 119.950 0.170 0.000 2.406 38 F HA 0.141 4.661 4.527 -0.011 0.000 0.327 38 F C 1.342 177.016 175.800 -0.209 0.000 1.153 38 F CA -0.676 57.234 58.000 -0.150 0.000 1.218 38 F CB 0.504 39.282 39.000 -0.370 0.000 1.215 38 F HN -0.078 nan 8.300 nan 0.000 0.570 39 D N 1.615 121.946 120.400 -0.115 0.000 2.339 39 D HA 0.035 4.663 4.640 -0.021 0.000 0.241 39 D C -0.285 175.961 176.300 -0.090 0.000 1.183 39 D CA -0.203 53.760 54.000 -0.062 0.000 0.859 39 D CB 0.190 40.927 40.800 -0.105 0.000 1.067 39 D HN 0.441 nan 8.370 nan 0.000 0.484 40 W N 2.599 124.028 121.300 0.214 0.000 3.330 40 W HA 0.098 4.748 4.660 -0.017 0.000 0.348 40 W C 0.976 177.612 176.519 0.195 0.000 1.205 40 W CA -0.521 56.988 57.345 0.274 0.000 1.841 40 W CB 0.172 29.767 29.460 0.225 0.000 1.084 40 W HN 0.312 nan 8.180 nan 0.000 0.665 41 S N 0.254 116.129 115.700 0.291 0.000 2.565 41 S HA 0.597 5.054 4.470 -0.021 0.000 0.276 41 S C -0.107 174.599 174.600 0.176 0.000 1.326 41 S CA -0.175 58.145 58.200 0.200 0.000 1.045 41 S CB 1.906 65.178 63.200 0.120 0.000 0.918 41 S HN -0.006 nan 8.310 nan 0.000 0.505 42 T N 0.381 115.028 114.554 0.155 0.000 2.932 42 T HA 0.372 4.709 4.350 -0.021 0.000 0.318 42 T C -1.095 173.661 174.700 0.093 0.000 1.265 42 T CA -0.699 61.478 62.100 0.128 0.000 1.036 42 T CB 1.476 70.457 68.868 0.189 0.000 1.209 42 T HN 0.596 nan 8.240 nan 0.000 0.484 43 D N 3.132 123.570 120.400 0.063 0.000 2.363 43 D HA 0.317 4.945 4.640 -0.021 0.000 0.214 43 D C 1.503 177.845 176.300 0.069 0.000 1.093 43 D CA 0.076 54.108 54.000 0.052 0.000 0.837 43 D CB -0.059 40.755 40.800 0.024 0.000 0.948 43 D HN 0.641 nan 8.370 nan 0.000 0.507 44 L N -1.027 120.250 121.223 0.091 0.000 6.963 44 L HA -0.367 3.961 4.340 -0.021 0.000 0.053 44 L C 0.683 177.622 176.870 0.114 0.000 1.740 44 L CA 0.852 55.765 54.840 0.121 0.000 1.613 44 L CB -1.169 40.968 42.059 0.131 0.000 2.780 44 L HN 0.131 nan 8.230 nan 0.000 1.092 45 c N 0.111 118.807 118.600 0.160 0.000 2.525 45 c HA 0.122 4.680 4.570 -0.021 0.000 0.313 45 c C 2.156 176.307 174.090 0.100 0.000 1.311 45 c CA 0.223 56.658 56.329 0.176 0.000 1.725 45 c CB -1.491 41.237 42.510 0.364 0.000 1.926 45 c HN 0.836 nan 8.230 nan 0.000 0.595 46 T N -1.227 113.368 114.554 0.069 0.000 2.929 46 T HA -0.158 4.179 4.350 -0.021 0.000 0.271 46 T C 1.300 176.008 174.700 0.012 0.000 1.085 46 T CA 1.361 63.487 62.100 0.044 0.000 1.125 46 T CB -0.192 68.700 68.868 0.039 0.000 0.874 46 T HN 0.649 nan 8.240 nan 0.000 0.494 47 Q N 0.679 120.473 119.800 -0.009 0.000 2.204 47 Q HA 0.568 4.895 4.340 -0.021 0.000 0.209 47 Q C 0.559 176.515 176.000 -0.073 0.000 0.861 47 Q CA -0.178 55.607 55.803 -0.029 0.000 0.971 47 Q CB 0.594 29.317 28.738 -0.026 0.000 1.095 47 Q HN 0.690 nan 8.270 nan 0.000 0.486 48 A N 2.123 124.867 122.820 -0.128 0.000 2.256 48 A HA 0.673 4.980 4.320 -0.021 0.000 0.318 48 A C -2.266 175.141 177.584 -0.294 0.000 1.103 48 A CA -1.301 50.531 52.037 -0.342 0.000 0.860 48 A CB 0.116 18.735 19.000 -0.635 0.000 1.182 48 A HN -0.038 nan 8.150 nan 0.000 0.501 49 P HA 0.171 nan 4.420 nan 0.000 0.275 49 P C -0.752 176.602 177.300 0.091 0.000 1.270 49 P CA -0.489 62.551 63.100 -0.099 0.000 0.791 49 P CB 0.219 31.904 31.700 -0.025 0.000 1.089 50 D N 0.432 120.903 120.400 0.119 0.000 2.419 50 D HA -0.015 4.612 4.640 -0.021 0.000 0.236 50 D C 0.197 176.627 176.300 0.215 0.000 1.165 50 D CA 0.766 54.838 54.000 0.119 0.000 0.882 50 D CB 0.076 40.894 40.800 0.031 0.000 1.201 50 D HN 0.271 nan 8.370 nan 0.000 0.443 51 N N 1.147 119.906 118.700 0.099 0.000 2.752 51 N HA 0.138 4.865 4.740 -0.021 0.000 0.260 51 N C -1.958 173.423 175.510 -0.214 0.000 1.562 51 N CA -1.611 51.446 53.050 0.011 0.000 0.788 51 N CB 0.917 39.456 38.487 0.087 0.000 1.192 51 N HN 0.016 nan 8.380 nan 0.000 0.503 52 P HA -0.069 nan 4.420 nan 0.000 0.218 52 P C 0.655 177.504 177.300 -0.751 0.000 1.148 52 P CA 1.123 63.843 63.100 -0.632 0.000 0.822 52 P CB 0.005 31.189 31.700 -0.861 0.000 0.784 53 F N -1.001 118.749 119.950 -0.334 0.000 2.727 53 F HA 0.381 4.896 4.527 -0.021 0.000 0.302 53 F C 1.583 176.918 175.800 -0.775 0.000 1.097 53 F CA 0.197 57.835 58.000 -0.603 0.000 1.330 53 F CB -0.456 38.036 39.000 -0.846 0.000 1.084 53 F HN -0.042 nan 8.300 nan 0.000 0.578 54 G N 1.087 109.587 108.800 -0.499 0.000 2.272 54 G HA2 -0.319 3.629 3.960 -0.021 0.000 0.280 54 G HA3 -0.319 3.629 3.960 -0.021 0.000 0.280 54 G C -0.108 174.529 174.900 -0.439 0.000 1.067 54 G CA -0.519 44.356 45.100 -0.374 0.000 0.902 54 G HN 0.174 nan 8.290 nan 0.000 0.500 55 F N 0.573 120.300 119.950 -0.373 0.000 2.529 55 F HA 0.369 4.883 4.527 -0.021 0.000 0.365 55 F C -0.928 174.550 175.800 -0.538 0.000 1.102 55 F CA -2.052 55.618 58.000 -0.550 0.000 1.271 55 F CB 0.541 38.924 39.000 -1.028 0.000 1.120 55 F HN -0.011 nan 8.300 nan 0.000 0.579 56 P HA 0.039 nan 4.420 nan 0.000 0.256 56 P C -0.086 177.370 177.300 0.260 0.000 1.688 56 P CA 0.254 63.406 63.100 0.086 0.000 1.162 56 P CB -0.259 31.525 31.700 0.141 0.000 1.870 57 F N 1.013 121.068 119.950 0.175 0.000 2.695 57 F HA 0.115 4.630 4.527 -0.020 0.000 0.303 57 F C 1.743 177.681 175.800 0.231 0.000 1.091 57 F CA -0.539 57.568 58.000 0.178 0.000 1.300 57 F CB -0.859 38.224 39.000 0.138 0.000 1.071 57 F HN 0.101 nan 8.300 nan 0.000 0.578 58 N N 0.475 119.397 118.700 0.371 0.000 2.060 58 N HA -0.204 4.524 4.740 -0.021 0.000 0.195 58 N C 2.161 177.834 175.510 0.272 0.000 1.028 58 N CA 2.400 55.623 53.050 0.289 0.000 0.861 58 N CB -0.915 37.699 38.487 0.211 0.000 1.029 58 N HN 0.342 nan 8.380 nan 0.000 0.428 59 T N -2.089 112.625 114.554 0.267 0.000 2.915 59 T HA 0.119 4.457 4.350 -0.021 0.000 0.269 59 T C 1.931 176.766 174.700 0.225 0.000 1.071 59 T CA 1.095 63.359 62.100 0.273 0.000 1.132 59 T CB -0.307 68.720 68.868 0.265 0.000 0.878 59 T HN 0.198 nan 8.240 nan 0.000 0.479 60 A N 0.768 123.740 122.820 0.253 0.000 1.873 60 A HA 0.018 4.326 4.320 -0.021 0.000 0.215 60 A C 2.758 180.520 177.584 0.297 0.000 1.186 60 A CA 1.307 53.502 52.037 0.264 0.000 0.616 60 A CB -1.385 17.756 19.000 0.235 0.000 0.823 60 A HN 0.679 nan 8.150 nan 0.000 0.442 61 c N -0.908 117.890 118.600 0.331 0.000 2.429 61 c HA 0.043 4.600 4.570 -0.021 0.000 0.277 61 c C 3.318 177.398 174.090 -0.018 0.000 1.262 61 c CA 0.781 57.161 56.329 0.084 0.000 1.733 61 c CB -1.349 41.277 42.510 0.193 0.000 2.010 61 c HN 0.694 nan 8.230 nan 0.000 0.483 62 A N 0.411 123.284 122.820 0.088 0.000 1.902 62 A HA -0.233 4.074 4.320 -0.021 0.000 0.217 62 A C 2.232 179.756 177.584 -0.099 0.000 1.181 62 A CA 1.917 54.036 52.037 0.136 0.000 0.623 62 A CB -0.612 18.608 19.000 0.367 0.000 0.818 62 A HN 0.650 nan 8.150 nan 0.000 0.443 63 R N -1.500 118.682 120.500 -0.531 0.000 2.115 63 R HA -0.151 4.176 4.340 -0.021 0.000 0.230 63 R C 2.206 178.220 176.300 -0.478 0.000 1.111 63 R CA 1.422 56.824 56.100 -1.163 0.000 0.976 63 R CB -0.451 29.078 30.300 -1.285 0.000 0.870 63 R HN 0.796 nan 8.270 nan 0.000 0.445 64 H N 0.063 118.883 119.070 -0.417 0.000 2.357 64 H HA -0.099 4.446 4.556 -0.018 0.000 0.301 64 H C 0.934 176.038 175.328 -0.373 0.000 1.082 64 H CA 1.762 57.534 56.048 -0.460 0.000 1.342 64 H CB 0.250 29.442 29.762 -0.949 0.000 1.389 64 H HN 0.247 nan 8.280 nan 0.000 0.511 65 D N 0.221 120.471 120.400 -0.249 0.000 2.117 65 D HA -0.153 4.474 4.640 -0.021 0.000 0.197 65 D C 2.059 178.325 176.300 -0.057 0.000 0.987 65 D CA 0.715 54.619 54.000 -0.160 0.000 0.829 65 D CB -0.701 40.082 40.800 -0.029 0.000 0.961 65 D HN 0.327 nan 8.370 nan 0.000 0.460 66 F N 1.345 121.188 119.950 -0.179 0.000 2.095 66 F HA -0.122 4.398 4.527 -0.012 0.000 0.298 66 F C 2.248 177.954 175.800 -0.156 0.000 1.104 66 F CA 2.100 59.996 58.000 -0.174 0.000 1.232 66 F CB -0.464 38.410 39.000 -0.210 0.000 0.987 66 F HN -0.024 nan 8.300 nan 0.000 0.475 67 G N -1.007 107.834 108.800 0.068 0.000 2.459 67 G HA2 -0.303 3.644 3.960 -0.021 0.000 0.217 67 G HA3 -0.303 3.644 3.960 -0.021 0.000 0.217 67 G C 1.628 176.677 174.900 0.249 0.000 1.183 67 G CA 1.069 46.267 45.100 0.163 0.000 0.776 67 G HN 0.508 nan 8.290 nan 0.000 0.552 68 Y N 0.610 120.844 120.300 -0.109 0.000 2.070 68 Y HA -0.155 4.382 4.550 -0.021 0.000 0.280 68 Y C 3.371 179.196 175.900 -0.125 0.000 1.148 68 Y CA 1.323 59.392 58.100 -0.052 0.000 1.125 68 Y CB -0.040 38.281 38.460 -0.232 0.000 0.975 68 Y HN 0.057 nan 8.280 nan 0.000 0.492 69 R N 0.141 120.629 120.500 -0.020 0.000 2.091 69 R HA -0.175 4.152 4.340 -0.021 0.000 0.238 69 R C 1.852 178.048 176.300 -0.173 0.000 1.136 69 R CA 1.651 57.675 56.100 -0.125 0.000 0.959 69 R CB -0.288 29.934 30.300 -0.130 0.000 0.856 69 R HN 0.415 nan 8.270 nan 0.000 0.437 70 N N -0.629 117.904 118.700 -0.278 0.000 2.354 70 N HA -0.110 4.617 4.740 -0.021 0.000 0.179 70 N C 1.334 176.689 175.510 -0.258 0.000 1.021 70 N CA 1.043 53.891 53.050 -0.337 0.000 0.887 70 N CB 0.025 38.124 38.487 -0.646 0.000 0.974 70 N HN 0.254 nan 8.380 nan 0.000 0.437 71 Y N 1.545 121.810 120.300 -0.058 0.000 2.395 71 Y HA 0.073 4.615 4.550 -0.013 0.000 0.293 71 Y C 2.293 178.214 175.900 0.034 0.000 1.123 71 Y CA 0.836 58.952 58.100 0.027 0.000 1.227 71 Y CB 0.198 38.712 38.460 0.089 0.000 1.012 71 Y HN -0.086 nan 8.280 nan 0.000 0.552 72 K N -0.480 119.967 120.400 0.077 0.000 2.103 72 K HA -0.086 4.221 4.320 -0.021 0.000 0.204 72 K C 2.252 178.821 176.600 -0.052 0.000 1.052 72 K CA 0.926 57.180 56.287 -0.055 0.000 0.945 72 K CB -0.183 32.153 32.500 -0.273 0.000 0.722 72 K HN 0.232 nan 8.250 nan 0.000 0.443 73 A N 1.045 123.822 122.820 -0.072 0.000 2.015 73 A HA -0.040 4.267 4.320 -0.021 0.000 0.219 73 A C 2.137 179.692 177.584 -0.049 0.000 1.163 73 A CA 1.644 53.639 52.037 -0.070 0.000 0.646 73 A CB -0.341 18.606 19.000 -0.088 0.000 0.806 73 A HN 0.310 nan 8.150 nan 0.000 0.448 74 A N -1.706 121.088 122.820 -0.045 0.000 2.218 74 A HA 0.416 4.723 4.320 -0.021 0.000 0.209 74 A C 1.742 179.340 177.584 0.023 0.000 1.168 74 A CA 1.123 53.146 52.037 -0.025 0.000 0.804 74 A CB -0.867 18.093 19.000 -0.065 0.000 0.834 74 A HN 1.834 nan 8.150 nan 0.000 0.482 75 G N -0.201 108.622 108.800 0.038 0.000 2.176 75 G HA2 -0.218 3.730 3.960 -0.021 0.000 0.252 75 G HA3 -0.218 3.730 3.960 -0.021 0.000 0.252 75 G C 0.387 175.338 174.900 0.085 0.000 1.024 75 G CA 0.798 45.928 45.100 0.049 0.000 0.755 75 G HN 1.628 nan 8.290 nan 0.000 0.507 76 S N -1.423 114.367 115.700 0.150 0.000 2.740 76 S HA 0.490 4.947 4.470 -0.021 0.000 0.244 76 S C 0.858 175.565 174.600 0.178 0.000 1.101 76 S CA 0.340 58.635 58.200 0.158 0.000 1.123 76 S CB 0.102 63.417 63.200 0.192 0.000 1.012 76 S HN 0.739 nan 8.310 nan 0.000 0.491 77 F N 3.073 123.023 119.950 -0.000 0.000 2.084 77 F HA 0.003 4.517 4.527 -0.023 0.000 0.296 77 F C 1.601 177.305 175.800 -0.160 0.000 1.111 77 F CA 1.652 59.596 58.000 -0.092 0.000 1.224 77 F CB -0.326 38.583 39.000 -0.151 0.000 0.991 77 F HN 0.208 nan 8.300 nan 0.000 0.471 78 D N 0.698 120.948 120.400 -0.250 0.000 2.149 78 D HA -0.226 4.402 4.640 -0.021 0.000 0.194 78 D C 2.236 178.333 176.300 -0.339 0.000 1.001 78 D CA 1.755 55.554 54.000 -0.335 0.000 0.849 78 D CB -0.715 40.017 40.800 -0.112 0.000 0.939 78 D HN 0.401 nan 8.370 nan 0.000 0.449 79 A N 0.087 122.764 122.820 -0.239 0.000 2.167 79 A HA -0.048 4.259 4.320 -0.021 0.000 0.214 79 A C 1.707 179.128 177.584 -0.272 0.000 1.151 79 A CA 0.720 52.637 52.037 -0.199 0.000 0.735 79 A CB -0.019 18.912 19.000 -0.115 0.000 0.802 79 A HN 0.152 nan 8.150 nan 0.000 0.467 80 N N -1.043 117.403 118.700 -0.424 0.000 2.197 80 N HA 0.013 4.741 4.740 -0.021 0.000 0.201 80 N C 1.393 176.607 175.510 -0.494 0.000 1.148 80 N CA 0.171 52.903 53.050 -0.530 0.000 0.883 80 N CB 0.217 38.106 38.487 -0.998 0.000 1.012 80 N HN 0.535 nan 8.380 nan 0.000 0.507 81 K N 1.330 121.348 120.400 -0.637 0.000 2.044 81 K HA -0.101 4.206 4.320 -0.021 0.000 0.210 81 K C 2.026 178.519 176.600 -0.178 0.000 1.049 81 K CA 1.257 57.179 56.287 -0.609 0.000 0.927 81 K CB 0.008 31.955 32.500 -0.922 0.000 0.713 81 K HN -0.103 nan 8.250 nan 0.000 0.443 82 S N 0.367 115.976 115.700 -0.152 0.000 2.359 82 S HA -0.184 4.274 4.470 -0.021 0.000 0.224 82 S C 2.038 176.672 174.600 0.057 0.000 1.035 82 S CA 1.540 59.731 58.200 -0.015 0.000 1.018 82 S CB -0.250 62.931 63.200 -0.032 0.000 0.876 82 S HN 0.394 nan 8.310 nan 0.000 0.448 83 R N 0.173 120.667 120.500 -0.010 0.000 2.081 83 R HA -0.046 4.281 4.340 -0.021 0.000 0.235 83 R C 2.047 178.397 176.300 0.085 0.000 1.131 83 R CA 1.558 57.672 56.100 0.022 0.000 0.960 83 R CB -0.304 29.971 30.300 -0.042 0.000 0.856 83 R HN 0.383 nan 8.270 nan 0.000 0.436 84 I N 1.731 122.345 120.570 0.073 0.000 2.226 84 I HA -0.245 3.913 4.170 -0.021 0.000 0.245 84 I C 1.628 177.972 176.117 0.378 0.000 1.100 84 I CA 1.449 62.853 61.300 0.174 0.000 1.374 84 I CB -1.287 36.818 38.000 0.174 0.000 1.057 84 I HN 0.172 nan 8.210 nan 0.000 0.413 85 D N 0.671 121.329 120.400 0.430 0.000 2.117 85 D HA -0.107 4.521 4.640 -0.021 0.000 0.197 85 D C 2.410 179.064 176.300 0.590 0.000 0.987 85 D CA 1.225 55.567 54.000 0.570 0.000 0.829 85 D CB -0.075 40.980 40.800 0.425 0.000 0.961 85 D HN 0.170 nan 8.370 nan 0.000 0.460 86 S N 0.287 116.238 115.700 0.419 0.000 2.382 86 S HA -0.106 4.352 4.470 -0.021 0.000 0.228 86 S C 2.070 176.771 174.600 0.168 0.000 1.027 86 S CA 1.020 59.379 58.200 0.265 0.000 0.991 86 S CB -0.144 63.159 63.200 0.172 0.000 0.823 86 S HN 0.359 nan 8.310 nan 0.000 0.469 87 A N 0.898 123.826 122.820 0.181 0.000 1.933 87 A HA -0.062 4.246 4.320 -0.021 0.000 0.218 87 A C 1.857 179.541 177.584 0.167 0.000 1.175 87 A CA 1.226 53.337 52.037 0.123 0.000 0.628 87 A CB -0.742 18.320 19.000 0.103 0.000 0.814 87 A HN 0.498 nan 8.150 nan 0.000 0.444 88 F N -0.623 119.373 119.950 0.077 0.000 2.102 88 F HA -0.164 4.353 4.527 -0.018 0.000 0.298 88 F C 2.084 177.884 175.800 0.000 0.000 1.105 88 F CA 1.451 59.461 58.000 0.016 0.000 1.239 88 F CB -0.877 38.098 39.000 -0.041 0.000 0.991 88 F HN 0.386 nan 8.300 nan 0.000 0.474 89 Y N 1.701 121.860 120.300 -0.236 0.000 2.181 89 Y HA -0.154 4.383 4.550 -0.021 0.000 0.288 89 Y C 2.347 178.039 175.900 -0.346 0.000 1.146 89 Y CA 1.988 59.804 58.100 -0.474 0.000 1.164 89 Y CB -0.725 37.296 38.460 -0.731 0.000 0.982 89 Y HN 0.101 nan 8.280 nan 0.000 0.515 90 E N 0.110 120.165 120.200 -0.241 0.000 2.110 90 E HA -0.172 4.165 4.350 -0.021 0.000 0.193 90 E C 1.832 178.318 176.600 -0.190 0.000 0.988 90 E CA 1.346 57.586 56.400 -0.267 0.000 0.804 90 E CB -0.326 29.285 29.700 -0.149 0.000 0.745 90 E HN 0.541 nan 8.360 nan 0.000 0.458 91 D N 0.214 120.544 120.400 -0.116 0.000 2.117 91 D HA -0.098 4.530 4.640 -0.021 0.000 0.197 91 D C 2.017 178.237 176.300 -0.132 0.000 0.987 91 D CA 0.892 54.851 54.000 -0.069 0.000 0.829 91 D CB -0.182 40.626 40.800 0.014 0.000 0.961 91 D HN 0.184 nan 8.370 nan 0.000 0.460 92 M N 0.148 119.562 119.600 -0.310 0.000 2.175 92 M HA -0.100 4.368 4.480 -0.021 0.000 0.264 92 M C 2.008 178.150 176.300 -0.262 0.000 1.063 92 M CA 1.147 56.136 55.300 -0.518 0.000 1.119 92 M CB -0.026 31.944 32.600 -1.050 0.000 1.377 92 M HN -0.105 nan 8.290 nan 0.000 0.415 93 K N -0.213 120.013 120.400 -0.289 0.000 2.147 93 K HA -0.109 4.198 4.320 -0.021 0.000 0.205 93 K C 2.029 178.552 176.600 -0.129 0.000 1.049 93 K CA 0.981 57.127 56.287 -0.235 0.000 0.936 93 K CB -0.119 32.148 32.500 -0.388 0.000 0.722 93 K HN 0.318 nan 8.250 nan 0.000 0.446 94 R N 0.492 120.928 120.500 -0.107 0.000 2.096 94 R HA -0.098 4.230 4.340 -0.021 0.000 0.235 94 R C 2.245 178.537 176.300 -0.013 0.000 1.127 94 R CA 0.981 57.047 56.100 -0.057 0.000 0.968 94 R CB -0.247 30.031 30.300 -0.037 0.000 0.861 94 R HN 0.004 nan 8.270 nan 0.000 0.440 95 V N 0.172 120.116 119.914 0.051 0.000 2.295 95 V HA -0.324 3.784 4.120 -0.021 0.000 0.246 95 V C 2.372 178.531 176.094 0.108 0.000 1.049 95 V CA 1.692 64.075 62.300 0.138 0.000 1.024 95 V CB -0.410 31.642 31.823 0.381 0.000 0.648 95 V HN 0.485 nan 8.190 nan 0.000 0.447 96 c N 0.739 119.412 118.600 0.123 0.000 2.410 96 c HA -0.139 4.419 4.570 -0.021 0.000 0.281 96 c C 3.004 177.127 174.090 0.055 0.000 1.318 96 c CA 1.491 57.894 56.329 0.124 0.000 1.776 96 c CB -1.593 40.915 42.510 -0.004 0.000 1.942 96 c HN 0.786 nan 8.230 nan 0.000 0.508 97 T N -1.345 113.189 114.554 -0.032 0.000 3.051 97 T HA -0.007 4.330 4.350 -0.021 0.000 0.269 97 T C 1.611 176.246 174.700 -0.109 0.000 1.127 97 T CA 1.526 63.591 62.100 -0.059 0.000 1.107 97 T CB -0.439 68.390 68.868 -0.065 0.000 0.898 97 T HN 0.552 nan 8.240 nan 0.000 0.517 98 G N -0.528 108.133 108.800 -0.231 0.000 2.920 98 G HA2 0.311 4.259 3.960 -0.021 0.000 0.208 98 G HA3 0.311 4.259 3.960 -0.021 0.000 0.208 98 G C -0.345 174.246 174.900 -0.515 0.000 1.159 98 G CA -0.279 44.584 45.100 -0.395 0.000 0.784 98 G HN 0.552 nan 8.290 nan 0.000 0.535 99 Y N -0.020 120.272 120.300 -0.013 0.000 2.524 99 Y HA 0.594 5.131 4.550 -0.021 0.000 0.344 99 Y C 0.549 176.434 175.900 -0.024 0.000 1.012 99 Y CA -1.147 56.949 58.100 -0.006 0.000 1.068 99 Y CB 1.919 40.381 38.460 0.003 0.000 1.249 99 Y HN 0.015 nan 8.280 nan 0.000 0.468 100 T N -1.740 112.904 114.554 0.149 0.000 2.926 100 T HA 0.769 5.107 4.350 -0.021 0.000 0.289 100 T C 0.496 175.223 174.700 0.044 0.000 1.054 100 T CA -0.288 61.850 62.100 0.064 0.000 1.015 100 T CB 1.452 70.340 68.868 0.034 0.000 1.167 100 T HN 1.371 nan 8.240 nan 0.000 0.526 101 G N 0.838 109.646 108.800 0.013 0.000 2.582 101 G HA2 -0.346 3.601 3.960 -0.021 0.000 0.288 101 G HA3 -0.346 3.601 3.960 -0.021 0.000 0.288 101 G C 0.717 175.605 174.900 -0.020 0.000 1.247 101 G CA 0.868 45.964 45.100 -0.006 0.000 0.972 101 G HN 1.129 nan 8.290 nan 0.000 0.557 102 E N 0.089 120.266 120.200 -0.039 0.000 2.114 102 E HA -0.224 4.114 4.350 -0.021 0.000 0.199 102 E C 2.494 179.038 176.600 -0.094 0.000 1.008 102 E CA 1.803 58.161 56.400 -0.070 0.000 0.810 102 E CB -0.229 29.416 29.700 -0.092 0.000 0.739 102 E HN 0.539 nan 8.360 nan 0.000 0.456 103 K N 0.313 120.664 120.400 -0.081 0.000 2.097 103 K HA -0.151 4.156 4.320 -0.021 0.000 0.206 103 K C 2.175 178.720 176.600 -0.091 0.000 1.049 103 K CA 1.117 57.347 56.287 -0.094 0.000 0.933 103 K CB -0.266 32.194 32.500 -0.066 0.000 0.717 103 K HN 0.217 nan 8.250 nan 0.000 0.442 104 N N 0.608 119.302 118.700 -0.010 0.000 2.120 104 N HA -0.132 4.596 4.740 -0.021 0.000 0.188 104 N C 1.339 176.809 175.510 -0.067 0.000 1.024 104 N CA 1.601 54.649 53.050 -0.004 0.000 0.852 104 N CB 0.034 38.537 38.487 0.026 0.000 1.003 104 N HN 0.048 nan 8.380 nan 0.000 0.424 105 T N 0.718 115.239 114.554 -0.054 0.000 2.821 105 T HA 0.035 4.373 4.350 -0.021 0.000 0.267 105 T C 1.984 176.665 174.700 -0.032 0.000 1.046 105 T CA 1.231 63.304 62.100 -0.045 0.000 1.139 105 T CB -0.350 68.495 68.868 -0.039 0.000 0.871 105 T HN 0.429 nan 8.240 nan 0.000 0.454 106 A N 0.363 123.157 122.820 -0.043 0.000 1.930 106 A HA -0.104 4.204 4.320 -0.021 0.000 0.217 106 A C 2.689 180.309 177.584 0.061 0.000 1.175 106 A CA 1.412 53.485 52.037 0.060 0.000 0.627 106 A CB -1.358 17.599 19.000 -0.071 0.000 0.815 106 A HN 0.618 nan 8.150 nan 0.000 0.443 107 c N 0.020 118.411 118.600 -0.348 0.000 2.453 107 c HA -0.087 4.470 4.570 -0.021 0.000 0.277 107 c C 2.561 176.511 174.090 -0.233 0.000 1.262 107 c CA 1.422 57.197 56.329 -0.923 0.000 1.718 107 c CB -1.462 40.340 42.510 -1.181 0.000 2.031 107 c HN 0.632 nan 8.230 nan 0.000 0.480 108 N N 0.468 119.106 118.700 -0.104 0.000 2.244 108 N HA -0.103 4.625 4.740 -0.021 0.000 0.183 108 N C 1.999 177.590 175.510 0.135 0.000 1.016 108 N CA 1.514 54.575 53.050 0.019 0.000 0.866 108 N CB -0.555 37.926 38.487 -0.009 0.000 0.980 108 N HN 0.620 nan 8.380 nan 0.000 0.430 109 S N -0.007 115.768 115.700 0.125 0.000 2.368 109 S HA -0.069 4.388 4.470 -0.021 0.000 0.224 109 S C 1.824 176.604 174.600 0.300 0.000 1.029 109 S CA 1.496 59.824 58.200 0.213 0.000 0.988 109 S CB -0.269 63.037 63.200 0.177 0.000 0.838 109 S HN 0.311 nan 8.310 nan 0.000 0.462 110 T N 1.999 116.710 114.554 0.262 0.000 2.777 110 T HA 0.095 4.433 4.350 -0.021 0.000 0.266 110 T C 2.110 176.913 174.700 0.171 0.000 1.040 110 T CA 1.192 63.450 62.100 0.264 0.000 1.141 110 T CB -0.698 68.368 68.868 0.329 0.000 0.868 110 T HN 0.514 nan 8.240 nan 0.000 0.444 111 A N 0.558 123.458 122.820 0.133 0.000 1.908 111 A HA -0.142 4.166 4.320 -0.021 0.000 0.218 111 A C 2.055 179.682 177.584 0.073 0.000 1.181 111 A CA 1.609 53.596 52.037 -0.082 0.000 0.627 111 A CB -1.142 17.826 19.000 -0.054 0.000 0.818 111 A HN 0.687 nan 8.150 nan 0.000 0.445 112 W N 1.021 122.337 121.300 0.026 0.000 2.358 112 W HA -0.122 4.527 4.660 -0.019 0.000 0.303 112 W C 2.275 178.789 176.519 -0.008 0.000 1.208 112 W CA 2.264 59.554 57.345 -0.092 0.000 1.274 112 W CB -0.559 28.901 29.460 -0.001 0.000 1.138 112 W HN 0.270 nan 8.180 nan 0.000 0.515 113 T N -0.111 114.526 114.554 0.140 0.000 2.788 113 T HA -0.246 4.092 4.350 -0.021 0.000 0.268 113 T C 1.454 176.183 174.700 0.047 0.000 1.044 113 T CA 1.718 63.834 62.100 0.027 0.000 1.139 113 T CB -0.641 68.361 68.868 0.224 0.000 0.867 113 T HN 0.047 nan 8.240 nan 0.000 0.454 114 Y N 0.170 120.418 120.300 -0.088 0.000 2.145 114 Y HA -0.062 4.475 4.550 -0.021 0.000 0.286 114 Y C 2.196 178.028 175.900 -0.113 0.000 1.145 114 Y CA 0.253 58.313 58.100 -0.066 0.000 1.148 114 Y CB -1.012 37.373 38.460 -0.125 0.000 0.981 114 Y HN 0.349 nan 8.280 nan 0.000 0.507 115 Y N 0.631 120.771 120.300 -0.266 0.000 2.145 115 Y HA -0.298 4.240 4.550 -0.021 0.000 0.286 115 Y C 2.349 178.036 175.900 -0.355 0.000 1.145 115 Y CA 1.736 59.614 58.100 -0.370 0.000 1.148 115 Y CB -0.150 37.870 38.460 -0.734 0.000 0.981 115 Y HN 0.029 nan 8.280 nan 0.000 0.507 116 Q N 0.294 119.713 119.800 -0.635 0.000 2.170 116 Q HA -0.149 4.178 4.340 -0.021 0.000 0.203 116 Q C 2.422 178.150 176.000 -0.452 0.000 0.976 116 Q CA 1.301 56.676 55.803 -0.713 0.000 0.858 116 Q CB -0.694 27.490 28.738 -0.924 0.000 0.907 116 Q HN 0.656 nan 8.270 nan 0.000 0.433 117 A N 0.461 123.099 122.820 -0.303 0.000 2.119 117 A HA -0.052 4.255 4.320 -0.021 0.000 0.217 117 A C 2.106 179.620 177.584 -0.117 0.000 1.153 117 A CA 1.380 53.292 52.037 -0.209 0.000 0.692 117 A CB -0.230 18.685 19.000 -0.142 0.000 0.799 117 A HN 0.272 nan 8.150 nan 0.000 0.458 118 V N -3.361 116.513 119.914 -0.068 0.000 3.263 118 V HA 0.162 4.269 4.120 -0.021 0.000 0.248 118 V C 1.987 178.133 176.094 0.086 0.000 1.145 118 V CA 1.488 63.887 62.300 0.166 0.000 1.107 118 V CB -0.475 31.453 31.823 0.176 0.000 0.797 118 V HN 0.271 nan 8.190 nan 0.000 0.467 119 K N 0.852 121.115 120.400 -0.229 0.000 2.211 119 K HA 0.006 4.314 4.320 -0.021 0.000 0.203 119 K C 1.776 178.251 176.600 -0.209 0.000 1.050 119 K CA 1.536 57.645 56.287 -0.296 0.000 0.945 119 K CB -0.542 31.577 32.500 -0.634 0.000 0.732 119 K HN 0.492 nan 8.250 nan 0.000 0.451 120 I N 0.164 120.561 120.570 -0.288 0.000 2.567 120 I HA -0.140 4.018 4.170 -0.021 0.000 0.257 120 I C 1.008 176.929 176.117 -0.327 0.000 1.184 120 I CA 1.278 62.369 61.300 -0.348 0.000 1.451 120 I CB -0.122 37.590 38.000 -0.480 0.000 1.089 120 I HN 0.145 nan 8.210 nan 0.000 0.441 121 F N 0.582 120.516 119.950 -0.028 0.000 2.661 121 F HA 0.317 4.833 4.527 -0.017 0.000 0.298 121 F C 1.435 177.238 175.800 0.004 0.000 1.137 121 F CA 0.613 58.620 58.000 0.012 0.000 1.454 121 F CB -0.223 38.822 39.000 0.074 0.000 1.103 121 F HN 0.205 nan 8.300 nan 0.000 0.577 122 G N 0.000 108.865 108.800 0.108 0.000 5.446 122 G HA2 0.000 3.948 3.960 -0.021 0.000 0.244 122 G HA3 0.000 3.948 3.960 -0.021 0.000 0.244 122 G CA 0.000 45.123 45.100 0.039 0.000 0.502 122 G HN 0.000 nan 8.290 nan 0.000 0.925