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 2os5_1_D DATA FIRST_RESID 1 DATA SEQUENCE PMVRVATNLP DKDVPANFEE RLTDLLAESM NKPRNRIAIE VLAGQRITHG DATA SEQUENCE ASRNPVAVIK VESIGALSAD DNIRHTQKIT QFCQDTLKLP KDKVIITYFD DATA SEQUENCE LQPIHVGFNG TTVAAATM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.267 177.300 -0.055 0.000 1.155 1 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 1 P CB 0.000 31.663 31.700 -0.061 0.000 0.726 2 M N 1.027 120.610 119.600 -0.027 0.000 2.142 2 M HA 0.531 5.011 4.480 0.000 0.000 0.299 2 M C -0.937 175.357 176.300 -0.010 0.000 0.960 2 M CA -0.435 54.848 55.300 -0.028 0.000 0.920 2 M CB 2.189 34.768 32.600 -0.034 0.000 1.541 2 M HN 0.014 nan 8.290 nan 0.000 0.429 3 V N 2.676 122.586 119.914 -0.006 0.000 2.555 3 V HA 0.672 4.792 4.120 0.000 0.000 0.302 3 V C -0.474 175.633 176.094 0.022 0.000 1.038 3 V CA -0.801 61.505 62.300 0.011 0.000 0.887 3 V CB 2.272 34.099 31.823 0.007 0.000 0.991 3 V HN 0.800 nan 8.190 nan 0.000 0.434 4 R N 3.075 123.591 120.500 0.027 0.000 2.476 4 R HA 0.736 5.076 4.340 0.000 0.000 0.305 4 R C -2.016 174.315 176.300 0.051 0.000 0.965 4 R CA -0.372 55.746 56.100 0.031 0.000 0.867 4 R CB 1.958 32.260 30.300 0.004 0.000 1.176 4 R HN 0.548 nan 8.270 nan 0.000 0.447 5 V N 3.815 123.774 119.914 0.075 0.000 2.378 5 V HA 0.596 4.716 4.120 0.000 0.000 0.288 5 V C -0.252 175.854 176.094 0.019 0.000 1.016 5 V CA -0.704 61.647 62.300 0.085 0.000 0.840 5 V CB 1.348 33.298 31.823 0.212 0.000 0.994 5 V HN 0.892 nan 8.190 nan 0.000 0.431 6 A N 3.572 126.392 122.820 0.000 0.000 2.330 6 A HA 0.891 5.211 4.320 0.000 0.000 0.327 6 A C -0.177 177.383 177.584 -0.039 0.000 1.155 6 A CA -0.493 51.529 52.037 -0.024 0.000 0.803 6 A CB 1.793 20.785 19.000 -0.014 0.000 1.208 6 A HN 0.721 nan 8.150 nan 0.000 0.477 7 T N 0.195 114.713 114.554 -0.059 0.000 2.900 7 T HA 0.405 4.755 4.350 0.000 0.000 0.303 7 T C 0.427 175.096 174.700 -0.052 0.000 1.142 7 T CA -0.292 61.770 62.100 -0.063 0.000 1.007 7 T CB 0.948 69.755 68.868 -0.100 0.000 1.156 7 T HN 0.741 nan 8.240 nan 0.000 0.490 8 N N 3.194 121.870 118.700 -0.039 0.000 2.398 8 N HA 0.114 4.854 4.740 0.000 0.000 0.188 8 N C 0.472 175.960 175.510 -0.037 0.000 1.122 8 N CA 0.013 53.045 53.050 -0.030 0.000 0.866 8 N CB -0.500 37.979 38.487 -0.013 0.000 0.970 8 N HN 0.520 nan 8.380 nan 0.000 0.462 9 L N 1.645 122.837 121.223 -0.052 0.000 2.485 9 L HA 0.199 4.539 4.340 0.000 0.000 0.275 9 L C -1.772 175.060 176.870 -0.063 0.000 1.207 9 L CA -1.570 53.235 54.840 -0.059 0.000 0.855 9 L CB 0.142 42.154 42.059 -0.079 0.000 1.114 9 L HN 0.017 nan 8.230 nan 0.000 0.485 10 P HA -0.033 nan 4.420 nan 0.000 0.269 10 P C -0.122 177.139 177.300 -0.065 0.000 1.215 10 P CA -0.176 62.894 63.100 -0.050 0.000 0.780 10 P CB 0.763 32.441 31.700 -0.037 0.000 0.898 11 D N 2.008 122.373 120.400 -0.059 0.000 2.158 11 D HA -0.219 4.421 4.640 0.000 0.000 0.197 11 D C 1.868 178.132 176.300 -0.061 0.000 0.995 11 D CA 1.772 55.732 54.000 -0.067 0.000 0.846 11 D CB -0.112 40.659 40.800 -0.048 0.000 0.941 11 D HN 0.474 nan 8.370 nan 0.000 0.456 12 K N -0.384 119.990 120.400 -0.044 0.000 2.280 12 K HA -0.142 4.178 4.320 0.000 0.000 0.202 12 K C 0.796 177.371 176.600 -0.041 0.000 1.047 12 K CA 1.422 57.688 56.287 -0.034 0.000 0.942 12 K CB 0.037 32.522 32.500 -0.025 0.000 0.739 12 K HN 0.078 nan 8.250 nan 0.000 0.457 13 D N 1.090 121.455 120.400 -0.057 0.000 2.349 13 D HA -0.010 4.630 4.640 0.000 0.000 0.215 13 D C -0.119 176.123 176.300 -0.096 0.000 1.016 13 D CA 0.287 54.248 54.000 -0.065 0.000 0.870 13 D CB 0.650 41.411 40.800 -0.065 0.000 0.917 13 D HN 0.072 nan 8.370 nan 0.000 0.524 14 V N 3.074 122.912 119.914 -0.127 0.000 2.318 14 V HA 0.274 4.394 4.120 0.000 0.000 0.271 14 V C -2.358 173.691 176.094 -0.073 0.000 1.030 14 V CA -1.961 60.217 62.300 -0.204 0.000 0.844 14 V CB 1.268 32.861 31.823 -0.383 0.000 1.015 14 V HN -0.127 nan 8.190 nan 0.000 0.460 15 P HA 0.117 nan 4.420 nan 0.000 0.268 15 P C 0.757 178.126 177.300 0.115 0.000 1.208 15 P CA 0.263 63.407 63.100 0.074 0.000 0.777 15 P CB 1.103 32.863 31.700 0.101 0.000 0.875 16 A N 3.028 125.897 122.820 0.081 0.000 1.986 16 A HA -0.226 4.094 4.320 0.000 0.000 0.220 16 A C 1.461 179.114 177.584 0.116 0.000 1.171 16 A CA 2.013 54.099 52.037 0.082 0.000 0.640 16 A CB -1.192 17.840 19.000 0.054 0.000 0.811 16 A HN 0.744 nan 8.150 nan 0.000 0.451 17 N N -1.318 117.461 118.700 0.132 0.000 2.276 17 N HA 0.059 4.799 4.740 0.000 0.000 0.212 17 N C 0.776 176.409 175.510 0.206 0.000 1.127 17 N CA -0.051 53.080 53.050 0.134 0.000 0.834 17 N CB -0.789 37.756 38.487 0.097 0.000 1.014 17 N HN 0.394 nan 8.380 nan 0.000 0.491 18 F N 1.763 121.782 119.950 0.115 0.000 2.069 18 F HA -0.143 4.384 4.527 0.000 0.000 0.298 18 F C 1.769 177.696 175.800 0.212 0.000 1.113 18 F CA 1.722 59.847 58.000 0.208 0.000 1.214 18 F CB 0.157 39.231 39.000 0.123 0.000 0.978 18 F HN 0.017 nan 8.300 nan 0.000 0.474 19 E N 0.222 120.602 120.200 0.300 0.000 2.077 19 E HA -0.247 4.103 4.350 0.000 0.000 0.193 19 E C 2.162 178.761 176.600 -0.003 0.000 0.989 19 E CA 1.511 57.992 56.400 0.135 0.000 0.800 19 E CB -0.472 29.318 29.700 0.151 0.000 0.746 19 E HN 0.594 nan 8.360 nan 0.000 0.452 20 E N 1.005 121.219 120.200 0.022 0.000 2.058 20 E HA -0.248 4.102 4.350 0.000 0.000 0.194 20 E C 2.073 178.624 176.600 -0.082 0.000 0.997 20 E CA 1.105 57.494 56.400 -0.019 0.000 0.801 20 E CB 0.038 29.746 29.700 0.013 0.000 0.746 20 E HN 0.143 nan 8.360 nan 0.000 0.450 21 R N -0.036 120.419 120.500 -0.076 0.000 2.081 21 R HA -0.137 4.203 4.340 0.000 0.000 0.235 21 R C 2.560 178.557 176.300 -0.504 0.000 1.131 21 R CA 1.064 57.065 56.100 -0.165 0.000 0.960 21 R CB -0.370 29.971 30.300 0.069 0.000 0.856 21 R HN 0.217 nan 8.270 nan 0.000 0.436 22 L N 0.836 121.664 121.223 -0.658 0.000 2.083 22 L HA -0.127 4.213 4.340 0.000 0.000 0.209 22 L C 1.891 178.514 176.870 -0.412 0.000 1.083 22 L CA 1.918 56.286 54.840 -0.787 0.000 0.752 22 L CB -0.686 40.978 42.059 -0.657 0.000 0.899 22 L HN 0.082 nan 8.230 nan 0.000 0.433 23 T N -0.395 114.004 114.554 -0.258 0.000 2.684 23 T HA -0.183 4.167 4.350 0.000 0.000 0.267 23 T C 1.495 176.094 174.700 -0.167 0.000 1.036 23 T CA 1.712 63.712 62.100 -0.168 0.000 1.148 23 T CB -0.341 68.465 68.868 -0.105 0.000 0.863 23 T HN 0.381 nan 8.240 nan 0.000 0.436 24 D N 0.854 121.151 120.400 -0.172 0.000 2.117 24 D HA -0.016 4.624 4.640 0.000 0.000 0.197 24 D C 2.090 178.293 176.300 -0.162 0.000 0.987 24 D CA 0.483 54.399 54.000 -0.140 0.000 0.829 24 D CB -0.510 40.221 40.800 -0.115 0.000 0.961 24 D HN 0.265 nan 8.370 nan 0.000 0.460 25 L N 0.264 121.338 121.223 -0.249 0.000 2.012 25 L HA -0.167 4.173 4.340 0.000 0.000 0.210 25 L C 2.197 178.959 176.870 -0.180 0.000 1.073 25 L CA 1.188 55.879 54.840 -0.247 0.000 0.748 25 L CB -0.106 41.693 42.059 -0.433 0.000 0.891 25 L HN 0.014 nan 8.230 nan 0.000 0.431 26 L N -0.651 120.451 121.223 -0.203 0.000 2.179 26 L HA -0.065 4.275 4.340 0.000 0.000 0.208 26 L C 2.816 179.604 176.870 -0.138 0.000 1.096 26 L CA 0.731 55.465 54.840 -0.178 0.000 0.779 26 L CB -0.736 41.210 42.059 -0.187 0.000 0.922 26 L HN 0.327 nan 8.230 nan 0.000 0.443 27 A N 0.140 122.889 122.820 -0.119 0.000 1.908 27 A HA -0.218 4.102 4.320 0.000 0.000 0.218 27 A C 2.137 179.683 177.584 -0.065 0.000 1.181 27 A CA 1.766 53.750 52.037 -0.087 0.000 0.627 27 A CB -0.304 18.649 19.000 -0.078 0.000 0.818 27 A HN 0.304 nan 8.150 nan 0.000 0.445 28 E N -0.616 119.546 120.200 -0.063 0.000 2.076 28 E HA -0.054 4.296 4.350 0.000 0.000 0.190 28 E C 2.332 178.924 176.600 -0.014 0.000 0.979 28 E CA 1.203 57.580 56.400 -0.038 0.000 0.807 28 E CB -0.562 29.113 29.700 -0.041 0.000 0.761 28 E HN 0.486 nan 8.360 nan 0.000 0.454 29 S N -0.535 115.160 115.700 -0.008 0.000 2.383 29 S HA -0.053 4.417 4.470 0.000 0.000 0.227 29 S C 1.670 176.351 174.600 0.136 0.000 1.026 29 S CA 1.004 59.251 58.200 0.079 0.000 0.981 29 S CB -0.044 63.247 63.200 0.152 0.000 0.818 29 S HN 0.178 nan 8.310 nan 0.000 0.472 30 M N 0.402 120.007 119.600 0.007 0.000 2.502 30 M HA 0.263 4.743 4.480 0.000 0.000 0.243 30 M C 0.095 176.402 176.300 0.012 0.000 1.130 30 M CA 0.026 55.330 55.300 0.007 0.000 1.055 30 M CB -0.176 32.319 32.600 -0.174 0.000 1.457 30 M HN 0.146 nan 8.290 nan 0.000 0.488 31 N N 1.806 120.505 118.700 -0.001 0.000 2.727 31 N HA -0.127 4.613 4.740 0.000 0.000 0.251 31 N C -1.263 174.234 175.510 -0.022 0.000 1.040 31 N CA 0.770 53.815 53.050 -0.009 0.000 0.712 31 N CB -0.396 38.092 38.487 0.002 0.000 0.912 31 N HN 0.177 nan 8.380 nan 0.000 0.545 32 K N -0.158 120.219 120.400 -0.039 0.000 2.375 32 K HA 0.546 4.866 4.320 0.000 0.000 0.249 32 K C -2.602 173.967 176.600 -0.052 0.000 0.942 32 K CA -1.832 54.427 56.287 -0.048 0.000 0.806 32 K CB 1.565 34.026 32.500 -0.065 0.000 1.227 32 K HN -0.125 nan 8.250 nan 0.000 0.430 33 P HA 0.221 nan 4.420 nan 0.000 0.271 33 P C 0.125 177.388 177.300 -0.061 0.000 1.216 33 P CA -0.305 62.766 63.100 -0.048 0.000 0.771 33 P CB 0.664 32.339 31.700 -0.043 0.000 0.864 34 R N 2.394 122.862 120.500 -0.054 0.000 2.117 34 R HA -0.188 4.152 4.340 0.000 0.000 0.243 34 R C 1.667 177.931 176.300 -0.060 0.000 1.143 34 R CA 1.803 57.867 56.100 -0.059 0.000 0.968 34 R CB -1.206 29.066 30.300 -0.048 0.000 0.863 34 R HN 0.563 nan 8.270 nan 0.000 0.444 35 N N 0.639 119.309 118.700 -0.051 0.000 2.550 35 N HA -0.125 4.615 4.740 0.000 0.000 0.186 35 N C 0.579 176.028 175.510 -0.102 0.000 1.110 35 N CA 0.783 53.803 53.050 -0.050 0.000 0.912 35 N CB 0.097 38.573 38.487 -0.017 0.000 0.968 35 N HN 0.088 nan 8.380 nan 0.000 0.448 36 R N 0.097 120.521 120.500 -0.127 0.000 2.427 36 R HA 0.361 4.701 4.340 0.000 0.000 0.262 36 R C -0.129 176.065 176.300 -0.177 0.000 0.943 36 R CA -0.180 55.798 56.100 -0.203 0.000 1.081 36 R CB 0.334 30.530 30.300 -0.174 0.000 1.166 36 R HN 0.320 nan 8.270 nan 0.000 0.534 37 I N 0.945 121.439 120.570 -0.127 0.000 2.378 37 I HA 0.383 4.553 4.170 0.000 0.000 0.291 37 I C -0.211 175.858 176.117 -0.080 0.000 0.992 37 I CA -0.883 60.357 61.300 -0.101 0.000 1.154 37 I CB 1.961 39.906 38.000 -0.092 0.000 1.315 37 I HN -0.122 nan 8.210 nan 0.000 0.448 38 A N 7.881 130.661 122.820 -0.067 0.000 2.330 38 A HA 0.848 5.168 4.320 0.000 0.000 0.327 38 A C -0.746 176.828 177.584 -0.018 0.000 1.155 38 A CA -0.495 51.521 52.037 -0.036 0.000 0.803 38 A CB 1.003 19.984 19.000 -0.031 0.000 1.208 38 A HN 0.538 nan 8.150 nan 0.000 0.477 39 I N 1.770 122.343 120.570 0.005 0.000 2.436 39 I HA 0.354 4.524 4.170 0.000 0.000 0.289 39 I C -0.213 175.936 176.117 0.052 0.000 1.010 39 I CA -0.251 61.070 61.300 0.035 0.000 1.098 39 I CB 1.389 39.423 38.000 0.057 0.000 1.266 39 I HN 0.738 nan 8.210 nan 0.000 0.434 40 E N 4.729 124.960 120.200 0.052 0.000 2.191 40 E HA 0.598 4.948 4.350 0.000 0.000 0.278 40 E C -1.072 175.568 176.600 0.066 0.000 0.972 40 E CA -0.706 55.722 56.400 0.046 0.000 0.804 40 E CB 2.953 32.667 29.700 0.022 0.000 1.110 40 E HN 0.261 nan 8.360 nan 0.000 0.394 41 V N 4.277 124.221 119.914 0.051 0.000 2.444 41 V HA 0.289 4.409 4.120 0.000 0.000 0.294 41 V C -0.935 175.150 176.094 -0.016 0.000 1.022 41 V CA -0.750 61.562 62.300 0.020 0.000 0.850 41 V CB 1.211 33.038 31.823 0.006 0.000 0.992 41 V HN 0.488 nan 8.190 nan 0.000 0.426 42 L N 5.252 126.456 121.223 -0.032 0.000 2.353 42 L HA 0.804 5.144 4.340 0.000 0.000 0.270 42 L C 0.367 177.202 176.870 -0.058 0.000 1.003 42 L CA 0.190 55.009 54.840 -0.035 0.000 0.862 42 L CB 1.396 43.442 42.059 -0.022 0.000 1.221 42 L HN 0.734 nan 8.230 nan 0.000 0.430 43 A N 1.502 124.280 122.820 -0.069 0.000 2.261 43 A HA 0.799 5.119 4.320 0.000 0.000 0.323 43 A C 1.092 178.643 177.584 -0.055 0.000 1.107 43 A CA -0.052 51.936 52.037 -0.081 0.000 0.883 43 A CB 0.653 19.586 19.000 -0.112 0.000 1.251 43 A HN 1.072 nan 8.150 nan 0.000 0.502 44 G N -0.387 108.381 108.800 -0.053 0.000 2.225 44 G HA2 -0.192 3.768 3.960 0.000 0.000 0.267 44 G HA3 -0.192 3.768 3.960 0.000 0.000 0.267 44 G C 0.152 175.035 174.900 -0.028 0.000 1.024 44 G CA 0.610 45.688 45.100 -0.037 0.000 0.784 44 G HN 0.742 nan 8.290 nan 0.000 0.507 45 Q N -0.703 119.079 119.800 -0.030 0.000 2.260 45 Q HA 0.360 4.700 4.340 0.000 0.000 0.242 45 Q C 0.706 176.697 176.000 -0.014 0.000 0.932 45 Q CA -0.558 55.232 55.803 -0.021 0.000 0.891 45 Q CB 1.011 29.736 28.738 -0.022 0.000 1.222 45 Q HN 0.444 nan 8.270 nan 0.000 0.453 46 R N 1.764 122.259 120.500 -0.009 0.000 2.288 46 R HA 0.367 4.707 4.340 0.000 0.000 0.330 46 R C -0.286 176.015 176.300 0.001 0.000 1.069 46 R CA 0.296 56.394 56.100 -0.004 0.000 0.941 46 R CB 0.069 30.368 30.300 -0.002 0.000 0.998 46 R HN 0.426 nan 8.270 nan 0.000 0.452 47 I N 1.035 121.608 120.570 0.005 0.000 2.656 47 I HA 0.233 4.403 4.170 0.000 0.000 0.292 47 I C -0.246 175.888 176.117 0.028 0.000 1.144 47 I CA -0.701 60.608 61.300 0.015 0.000 1.038 47 I CB 2.517 40.522 38.000 0.009 0.000 1.244 47 I HN 0.388 nan 8.210 nan 0.000 0.420 48 T N 2.730 117.310 114.554 0.043 0.000 2.908 48 T HA 0.558 4.908 4.350 0.000 0.000 0.290 48 T C -1.530 173.241 174.700 0.119 0.000 1.034 48 T CA -0.401 61.734 62.100 0.058 0.000 1.010 48 T CB 1.183 70.070 68.868 0.032 0.000 1.068 48 T HN 0.684 nan 8.240 nan 0.000 0.481 49 H N 0.848 119.918 119.070 -0.001 0.000 2.840 49 H HA 0.504 5.060 4.556 -0.000 0.000 0.340 49 H C 0.639 175.968 175.328 0.001 0.000 1.004 49 H CA 0.419 56.468 56.048 0.001 0.000 1.288 49 H CB 0.906 30.669 29.762 0.002 0.000 1.607 49 H HN 0.939 nan 8.280 nan 0.000 0.522 50 G N 3.314 111.917 108.800 -0.329 0.000 2.258 50 G HA2 -0.017 3.943 3.960 0.000 0.000 0.274 50 G HA3 -0.017 3.943 3.960 0.000 0.000 0.274 50 G C 0.975 175.802 174.900 -0.121 0.000 1.021 50 G CA 1.163 46.102 45.100 -0.269 0.000 0.798 50 G HN 1.920 nan 8.290 nan 0.000 0.507 51 A N -2.502 120.282 122.820 -0.060 0.000 2.861 51 A HA -0.040 4.280 4.320 0.000 0.000 0.261 51 A C 1.264 178.835 177.584 -0.021 0.000 1.351 51 A CA 2.052 54.073 52.037 -0.027 0.000 0.904 51 A CB -1.820 17.165 19.000 -0.027 0.000 1.076 51 A HN 2.397 nan 8.150 nan 0.000 0.729 52 S N -0.991 114.695 115.700 -0.023 0.000 2.541 52 S HA 0.612 5.082 4.470 0.000 0.000 0.283 52 S C 1.052 175.663 174.600 0.018 0.000 1.196 52 S CA -0.688 57.508 58.200 -0.007 0.000 1.062 52 S CB 0.599 63.791 63.200 -0.015 0.000 1.009 52 S HN 0.358 nan 8.310 nan 0.000 0.502 53 R N 2.636 123.144 120.500 0.013 0.000 2.320 53 R HA 0.162 4.502 4.340 0.000 0.000 0.211 53 R C -0.239 176.071 176.300 0.017 0.000 0.931 53 R CA -0.105 56.004 56.100 0.015 0.000 1.071 53 R CB -0.899 29.405 30.300 0.007 0.000 1.025 53 R HN 0.536 nan 8.270 nan 0.000 0.495 54 N N 2.167 120.881 118.700 0.023 0.000 2.374 54 N HA 0.029 4.769 4.740 0.000 0.000 0.241 54 N C -2.449 173.078 175.510 0.027 0.000 1.262 54 N CA -1.180 51.884 53.050 0.024 0.000 0.880 54 N CB -0.120 38.385 38.487 0.029 0.000 1.105 54 N HN -0.096 nan 8.380 nan 0.000 0.438 55 P HA -0.020 nan 4.420 nan 0.000 0.264 55 P C -0.491 176.816 177.300 0.011 0.000 1.183 55 P CA 0.338 63.440 63.100 0.003 0.000 0.763 55 P CB 0.587 32.283 31.700 -0.007 0.000 0.807 56 V N 2.293 122.205 119.914 -0.004 0.000 3.120 56 V HA 0.771 4.891 4.120 0.000 0.000 0.303 56 V C -1.626 174.446 176.094 -0.036 0.000 1.238 56 V CA -0.821 61.468 62.300 -0.019 0.000 1.008 56 V CB 2.349 34.164 31.823 -0.013 0.000 1.064 56 V HN 0.583 nan 8.190 nan 0.000 0.434 57 A N 4.249 127.042 122.820 -0.044 0.000 2.343 57 A HA 0.872 5.192 4.320 0.000 0.000 0.316 57 A C -1.340 176.217 177.584 -0.045 0.000 1.104 57 A CA -0.522 51.497 52.037 -0.030 0.000 0.768 57 A CB 1.847 20.853 19.000 0.009 0.000 1.213 57 A HN 1.095 nan 8.150 nan 0.000 0.456 58 V N 3.981 123.875 119.914 -0.034 0.000 2.409 58 V HA 0.467 4.587 4.120 0.000 0.000 0.291 58 V C -0.417 175.670 176.094 -0.010 0.000 1.020 58 V CA -0.107 62.170 62.300 -0.037 0.000 0.848 58 V CB 1.011 32.814 31.823 -0.032 0.000 0.990 58 V HN 0.749 nan 8.190 nan 0.000 0.430 59 I N 5.360 125.918 120.570 -0.019 0.000 2.509 59 I HA 0.572 4.742 4.170 0.000 0.000 0.293 59 I C -0.579 175.522 176.117 -0.026 0.000 1.020 59 I CA -0.900 60.396 61.300 -0.007 0.000 1.088 59 I CB 2.289 40.288 38.000 -0.002 0.000 1.267 59 I HN 0.365 nan 8.210 nan 0.000 0.430 60 K N 5.565 125.976 120.400 0.019 0.000 2.292 60 K HA 0.636 4.956 4.320 0.000 0.000 0.257 60 K C -1.047 175.589 176.600 0.059 0.000 0.940 60 K CA -0.767 55.576 56.287 0.094 0.000 0.811 60 K CB 2.590 35.172 32.500 0.137 0.000 1.120 60 K HN 0.272 nan 8.250 nan 0.000 0.428 61 V N 2.967 122.928 119.914 0.078 0.000 2.376 61 V HA 0.266 4.386 4.120 0.000 0.000 0.287 61 V C -0.290 175.955 176.094 0.251 0.000 1.015 61 V CA -0.818 61.543 62.300 0.102 0.000 0.834 61 V CB 1.415 33.279 31.823 0.069 0.000 1.001 61 V HN 0.631 nan 8.190 nan 0.000 0.428 62 E N 2.481 122.782 120.200 0.169 0.000 2.204 62 E HA 0.771 5.121 4.350 0.000 0.000 0.276 62 E C -0.538 176.125 176.600 0.104 0.000 0.974 62 E CA -0.389 56.113 56.400 0.170 0.000 0.815 62 E CB 2.189 31.916 29.700 0.046 0.000 1.119 62 E HN 0.582 nan 8.360 nan 0.000 0.393 63 S N 1.958 117.726 115.700 0.113 0.000 2.543 63 S HA 0.336 4.806 4.470 0.000 0.000 0.274 63 S C -1.351 173.288 174.600 0.065 0.000 1.149 63 S CA -0.721 57.516 58.200 0.061 0.000 0.866 63 S CB 0.683 63.911 63.200 0.047 0.000 1.111 63 S HN 0.462 nan 8.310 nan 0.000 0.457 64 I N 4.393 124.985 120.570 0.036 0.000 2.329 64 I HA 0.477 4.647 4.170 0.000 0.000 0.295 64 I C 1.201 177.336 176.117 0.030 0.000 1.109 64 I CA 0.858 62.180 61.300 0.038 0.000 1.297 64 I CB -0.304 37.710 38.000 0.023 0.000 1.433 64 I HN 1.029 nan 8.210 nan 0.000 0.509 65 G N 4.736 113.561 108.800 0.041 0.000 2.698 65 G HA2 0.020 3.980 3.960 0.000 0.000 0.233 65 G HA3 0.020 3.980 3.960 0.000 0.000 0.233 65 G C 0.513 175.435 174.900 0.036 0.000 1.352 65 G CA -0.277 44.843 45.100 0.033 0.000 0.879 65 G HN 1.742 nan 8.290 nan 0.000 0.567 66 A N -2.538 120.302 122.820 0.035 0.000 2.899 66 A HA -0.119 4.201 4.320 0.000 0.000 0.257 66 A C 0.979 178.637 177.584 0.123 0.000 1.335 66 A CA 2.234 54.308 52.037 0.062 0.000 0.924 66 A CB -1.889 17.136 19.000 0.041 0.000 1.105 66 A HN 1.869 nan 8.150 nan 0.000 0.765 67 L N 1.013 122.270 121.223 0.057 0.000 3.186 67 L HA 0.246 4.586 4.340 0.000 0.000 0.292 67 L C 1.050 177.878 176.870 -0.070 0.000 1.303 67 L CA 0.287 55.131 54.840 0.007 0.000 0.940 67 L CB 0.639 42.719 42.059 0.035 0.000 1.358 67 L HN 0.631 nan 8.230 nan 0.000 0.581 68 S N -0.413 115.242 115.700 -0.074 0.000 2.589 68 S HA 0.323 4.793 4.470 0.000 0.000 0.265 68 S C 1.602 176.118 174.600 -0.140 0.000 1.342 68 S CA 0.141 58.288 58.200 -0.088 0.000 1.005 68 S CB 1.722 64.879 63.200 -0.072 0.000 0.909 68 S HN 0.300 nan 8.310 nan 0.000 0.555 69 A N 1.413 124.168 122.820 -0.108 0.000 1.892 69 A HA -0.171 4.149 4.320 0.000 0.000 0.218 69 A C 1.850 179.348 177.584 -0.143 0.000 1.188 69 A CA 2.067 54.035 52.037 -0.114 0.000 0.631 69 A CB -1.258 17.699 19.000 -0.073 0.000 0.822 69 A HN 0.910 nan 8.150 nan 0.000 0.447 70 D N 0.075 120.397 120.400 -0.129 0.000 2.117 70 D HA -0.113 4.527 4.640 0.000 0.000 0.198 70 D C 1.426 177.595 176.300 -0.217 0.000 0.982 70 D CA 1.397 55.315 54.000 -0.136 0.000 0.828 70 D CB -0.507 40.233 40.800 -0.101 0.000 0.967 70 D HN 0.410 nan 8.370 nan 0.000 0.464 71 D N 0.597 120.838 120.400 -0.266 0.000 2.123 71 D HA -0.115 4.525 4.640 0.000 0.000 0.196 71 D C 1.563 177.368 176.300 -0.824 0.000 0.992 71 D CA 0.740 54.454 54.000 -0.477 0.000 0.833 71 D CB -0.573 40.020 40.800 -0.346 0.000 0.954 71 D HN 0.365 nan 8.370 nan 0.000 0.455 72 N N 0.097 118.444 118.700 -0.588 0.000 2.309 72 N HA -0.017 4.723 4.740 0.000 0.000 0.182 72 N C 1.946 177.247 175.510 -0.347 0.000 1.018 72 N CA 0.113 52.787 53.050 -0.627 0.000 0.876 72 N CB 0.174 38.281 38.487 -0.634 0.000 0.972 72 N HN 0.160 nan 8.380 nan 0.000 0.434 73 I N 1.019 121.439 120.570 -0.250 0.000 2.202 73 I HA -0.256 3.914 4.170 0.000 0.000 0.242 73 I C 2.672 178.719 176.117 -0.117 0.000 1.091 73 I CA 0.969 62.192 61.300 -0.129 0.000 1.368 73 I CB -0.184 37.754 38.000 -0.102 0.000 1.058 73 I HN 0.136 nan 8.210 nan 0.000 0.410 74 R N 0.605 120.985 120.500 -0.200 0.000 2.073 74 R HA -0.201 4.139 4.340 0.000 0.000 0.234 74 R C 2.358 178.630 176.300 -0.046 0.000 1.134 74 R CA 1.976 57.992 56.100 -0.140 0.000 0.952 74 R CB -0.436 29.756 30.300 -0.180 0.000 0.850 74 R HN 0.474 nan 8.270 nan 0.000 0.433 75 H N -1.089 117.960 119.070 -0.034 0.000 2.352 75 H HA -0.067 4.489 4.556 0.000 0.000 0.299 75 H C 2.015 177.409 175.328 0.110 0.000 1.097 75 H CA 1.649 57.715 56.048 0.030 0.000 1.311 75 H CB -0.055 29.732 29.762 0.042 0.000 1.377 75 H HN 0.258 nan 8.280 nan 0.000 0.504 76 T N 0.723 115.410 114.554 0.223 0.000 2.777 76 T HA -0.160 4.190 4.350 0.000 0.000 0.266 76 T C 1.933 176.711 174.700 0.130 0.000 1.040 76 T CA 1.216 63.445 62.100 0.216 0.000 1.141 76 T CB -0.162 68.819 68.868 0.189 0.000 0.868 76 T HN 0.422 nan 8.240 nan 0.000 0.444 77 Q N 0.702 120.552 119.800 0.083 0.000 2.061 77 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 77 Q C 2.427 178.475 176.000 0.080 0.000 0.984 77 Q CA 1.375 57.216 55.803 0.063 0.000 0.846 77 Q CB -0.110 28.648 28.738 0.033 0.000 0.902 77 Q HN 0.462 nan 8.270 nan 0.000 0.421 78 K N 0.300 120.752 120.400 0.087 0.000 2.031 78 K HA -0.075 4.245 4.320 0.000 0.000 0.205 78 K C 2.053 178.720 176.600 0.112 0.000 1.049 78 K CA 1.045 57.381 56.287 0.082 0.000 0.939 78 K CB -0.062 32.474 32.500 0.059 0.000 0.717 78 K HN 0.156 nan 8.250 nan 0.000 0.438 79 I N 0.962 121.607 120.570 0.124 0.000 2.226 79 I HA -0.270 3.900 4.170 0.000 0.000 0.245 79 I C 2.137 178.374 176.117 0.200 0.000 1.100 79 I CA 1.262 62.654 61.300 0.154 0.000 1.374 79 I CB -0.458 37.626 38.000 0.139 0.000 1.057 79 I HN 0.190 nan 8.210 nan 0.000 0.413 80 T N -0.343 114.298 114.554 0.146 0.000 2.737 80 T HA -0.246 4.104 4.350 0.000 0.000 0.265 80 T C 1.828 176.596 174.700 0.114 0.000 1.038 80 T CA 1.461 63.630 62.100 0.117 0.000 1.144 80 T CB -0.248 68.671 68.868 0.085 0.000 0.866 80 T HN 0.243 nan 8.240 nan 0.000 0.434 81 Q N 0.505 120.375 119.800 0.117 0.000 2.084 81 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 81 Q C 1.859 177.938 176.000 0.132 0.000 0.978 81 Q CA 1.454 57.319 55.803 0.102 0.000 0.844 81 Q CB -0.732 28.061 28.738 0.092 0.000 0.898 81 Q HN 0.532 nan 8.270 nan 0.000 0.426 82 F N -0.351 119.608 119.950 0.015 0.000 2.126 82 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 82 F C 1.969 177.797 175.800 0.046 0.000 1.096 82 F CA 1.538 59.537 58.000 -0.000 0.000 1.255 82 F CB -0.655 38.313 39.000 -0.054 0.000 0.997 82 F HN 0.200 nan 8.300 nan 0.000 0.479 83 C N 0.307 119.635 119.300 0.046 0.000 2.435 83 C HA -0.140 4.320 4.460 0.000 0.000 0.279 83 C C 2.687 177.656 174.990 -0.033 0.000 1.321 83 C CA 0.975 59.995 59.018 0.003 0.000 1.752 83 C CB -1.233 26.577 27.740 0.118 0.000 1.959 83 C HN 0.554 nan 8.230 nan 0.000 0.500 84 Q N 0.645 120.442 119.800 -0.005 0.000 2.084 84 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 84 Q C 1.674 177.651 176.000 -0.038 0.000 0.978 84 Q CA 1.528 57.326 55.803 -0.009 0.000 0.844 84 Q CB -0.184 28.563 28.738 0.014 0.000 0.898 84 Q HN 0.643 nan 8.270 nan 0.000 0.426 85 D N -0.356 120.006 120.400 -0.063 0.000 2.103 85 D HA -0.110 4.530 4.640 0.000 0.000 0.199 85 D C 2.097 178.327 176.300 -0.117 0.000 0.978 85 D CA 2.009 55.966 54.000 -0.072 0.000 0.829 85 D CB -0.226 40.543 40.800 -0.052 0.000 0.981 85 D HN 0.381 nan 8.370 nan 0.000 0.464 86 T N -1.776 112.642 114.554 -0.226 0.000 3.010 86 T HA 0.106 4.456 4.350 0.000 0.000 0.252 86 T C 2.003 176.642 174.700 -0.101 0.000 1.047 86 T CA 0.252 62.231 62.100 -0.202 0.000 1.140 86 T CB -0.193 68.446 68.868 -0.382 0.000 0.885 86 T HN 0.068 nan 8.240 nan 0.000 0.464 87 L N -0.600 120.569 121.223 -0.090 0.000 2.664 87 L HA 0.438 4.778 4.340 0.000 0.000 0.233 87 L C 0.359 177.200 176.870 -0.048 0.000 1.113 87 L CA -0.335 54.466 54.840 -0.066 0.000 0.896 87 L CB -0.027 41.996 42.059 -0.061 0.000 1.163 87 L HN 0.114 nan 8.230 nan 0.000 0.497 88 K N 0.364 120.739 120.400 -0.042 0.000 3.160 88 K HA -0.150 4.170 4.320 0.000 0.000 0.280 88 K C -0.366 176.225 176.600 -0.015 0.000 1.154 88 K CA 0.678 56.949 56.287 -0.026 0.000 0.822 88 K CB -2.167 30.319 32.500 -0.024 0.000 1.239 88 K HN 0.207 nan 8.250 nan 0.000 0.489 89 L N 0.892 122.108 121.223 -0.013 0.000 2.371 89 L HA 0.342 4.682 4.340 0.000 0.000 0.272 89 L C -1.627 175.248 176.870 0.008 0.000 1.124 89 L CA -2.159 52.681 54.840 -0.001 0.000 0.816 89 L CB 0.485 42.544 42.059 0.002 0.000 1.129 89 L HN -0.140 nan 8.230 nan 0.000 0.448 90 P HA 0.024 nan 4.420 nan 0.000 0.269 90 P C -0.040 177.275 177.300 0.026 0.000 1.215 90 P CA -0.471 62.642 63.100 0.021 0.000 0.780 90 P CB 0.448 32.164 31.700 0.028 0.000 0.898 91 K N 1.601 122.018 120.400 0.029 0.000 2.283 91 K HA -0.151 4.169 4.320 0.000 0.000 0.202 91 K C 0.417 177.038 176.600 0.034 0.000 1.048 91 K CA 1.637 57.944 56.287 0.033 0.000 0.948 91 K CB -0.458 32.062 32.500 0.034 0.000 0.742 91 K HN 0.366 nan 8.250 nan 0.000 0.458 92 D N 0.463 120.888 120.400 0.042 0.000 2.325 92 D HA -0.005 4.635 4.640 0.000 0.000 0.234 92 D C 0.372 176.715 176.300 0.072 0.000 1.122 92 D CA -0.021 54.017 54.000 0.063 0.000 0.850 92 D CB 0.404 41.250 40.800 0.077 0.000 0.921 92 D HN 0.016 nan 8.370 nan 0.000 0.513 93 K N 0.351 120.766 120.400 0.025 0.000 2.676 93 K HA 0.237 4.557 4.320 0.000 0.000 0.205 93 K C -0.793 175.771 176.600 -0.061 0.000 1.084 93 K CA -0.337 55.941 56.287 -0.016 0.000 1.057 93 K CB 2.024 34.542 32.500 0.030 0.000 0.791 93 K HN 0.019 nan 8.250 nan 0.000 0.484 94 V N 2.235 122.118 119.914 -0.052 0.000 2.409 94 V HA 0.378 4.498 4.120 0.000 0.000 0.290 94 V C -0.724 175.334 176.094 -0.059 0.000 1.017 94 V CA -1.177 61.103 62.300 -0.034 0.000 0.841 94 V CB 1.621 33.457 31.823 0.022 0.000 1.003 94 V HN 0.117 nan 8.190 nan 0.000 0.426 95 I N 6.863 127.377 120.570 -0.094 0.000 2.406 95 I HA 0.705 4.875 4.170 0.000 0.000 0.290 95 I C -0.791 175.272 176.117 -0.089 0.000 0.999 95 I CA -0.302 60.936 61.300 -0.103 0.000 1.124 95 I CB 1.278 39.178 38.000 -0.168 0.000 1.289 95 I HN 0.537 nan 8.210 nan 0.000 0.441 96 I N 6.400 126.904 120.570 -0.110 0.000 2.533 96 I HA 0.439 4.609 4.170 0.000 0.000 0.290 96 I C -0.571 175.358 176.117 -0.313 0.000 1.056 96 I CA -0.472 60.690 61.300 -0.229 0.000 1.057 96 I CB 2.325 40.143 38.000 -0.305 0.000 1.240 96 I HN 0.470 nan 8.210 nan 0.000 0.423 97 T N 4.497 118.846 114.554 -0.342 0.000 2.807 97 T HA 0.545 4.895 4.350 0.000 0.000 0.279 97 T C -0.949 173.447 174.700 -0.507 0.000 0.993 97 T CA -0.487 61.391 62.100 -0.370 0.000 0.970 97 T CB 0.737 69.457 68.868 -0.247 0.000 0.950 97 T HN 0.177 nan 8.240 nan 0.000 0.441 98 Y N 1.570 121.718 120.300 -0.254 0.000 2.360 98 Y HA 0.615 5.165 4.550 0.000 0.000 0.337 98 Y C -0.415 175.269 175.900 -0.360 0.000 1.039 98 Y CA -1.241 56.773 58.100 -0.142 0.000 1.109 98 Y CB 1.110 39.546 38.460 -0.040 0.000 1.201 98 Y HN 0.549 nan 8.280 nan 0.000 0.458 99 F N 1.839 121.884 119.950 0.159 0.000 2.496 99 F HA 0.225 4.752 4.527 0.000 0.000 0.341 99 F C -0.402 175.453 175.800 0.092 0.000 1.134 99 F CA -1.161 56.895 58.000 0.094 0.000 0.968 99 F CB 1.173 40.202 39.000 0.048 0.000 1.205 99 F HN 0.390 nan 8.300 nan 0.000 0.436 100 D N 4.834 125.359 120.400 0.209 0.000 2.347 100 D HA 0.397 5.037 4.640 0.000 0.000 0.235 100 D C -0.673 175.717 176.300 0.149 0.000 1.149 100 D CA 0.046 54.134 54.000 0.148 0.000 0.850 100 D CB 0.758 41.613 40.800 0.092 0.000 1.061 100 D HN 0.420 nan 8.370 nan 0.000 0.487 101 L N 2.710 124.015 121.223 0.137 0.000 2.334 101 L HA 0.389 4.729 4.340 0.000 0.000 0.275 101 L C 0.817 177.758 176.870 0.120 0.000 1.036 101 L CA -0.972 53.955 54.840 0.145 0.000 0.807 101 L CB 1.518 43.653 42.059 0.125 0.000 1.231 101 L HN 0.201 nan 8.230 nan 0.000 0.438 102 Q N 2.938 122.830 119.800 0.153 0.000 2.259 102 Q HA 0.187 4.527 4.340 0.000 0.000 0.246 102 Q C -1.532 174.475 176.000 0.011 0.000 0.920 102 Q CA -1.701 54.135 55.803 0.054 0.000 0.895 102 Q CB 1.301 30.026 28.738 -0.021 0.000 1.220 102 Q HN 0.357 nan 8.270 nan 0.000 0.439 103 P HA -0.148 nan 4.420 nan 0.000 0.225 103 P C 0.924 178.200 177.300 -0.040 0.000 1.148 103 P CA 1.186 64.280 63.100 -0.011 0.000 0.779 103 P CB -0.132 31.564 31.700 -0.008 0.000 0.780 104 I N -4.202 116.287 120.570 -0.136 0.000 3.291 104 I HA 0.006 4.176 4.170 0.000 0.000 0.279 104 I C 1.208 177.219 176.117 -0.176 0.000 1.294 104 I CA 0.866 62.053 61.300 -0.187 0.000 1.428 104 I CB -1.150 36.682 38.000 -0.281 0.000 1.070 104 I HN -0.072 nan 8.210 nan 0.000 0.478 105 H N 0.262 119.347 119.070 0.025 0.000 2.592 105 H HA 0.468 5.024 4.556 -0.000 0.000 0.279 105 H C -0.230 175.111 175.328 0.022 0.000 1.089 105 H CA -0.351 55.710 56.048 0.022 0.000 1.150 105 H CB 1.127 30.902 29.762 0.023 0.000 1.575 105 H HN 0.256 nan 8.280 nan 0.000 0.547 106 V N 0.305 120.289 119.914 0.118 0.000 2.588 106 V HA 0.773 4.893 4.120 0.000 0.000 0.304 106 V C -0.237 175.915 176.094 0.096 0.000 1.042 106 V CA -0.707 61.649 62.300 0.093 0.000 0.877 106 V CB 1.591 33.456 31.823 0.070 0.000 0.996 106 V HN 0.226 nan 8.190 nan 0.000 0.425 107 G N 5.056 113.918 108.800 0.104 0.000 2.372 107 G HA2 0.732 4.692 3.960 0.000 0.000 0.323 107 G HA3 0.732 4.692 3.960 0.000 0.000 0.323 107 G C -1.522 173.500 174.900 0.203 0.000 1.152 107 G CA -0.582 44.586 45.100 0.112 0.000 0.906 107 G HN 1.133 nan 8.290 nan 0.000 0.460 108 F N 2.421 122.374 119.950 0.004 0.000 2.635 108 F HA 0.395 4.922 4.527 0.000 0.000 0.314 108 F C 0.244 176.044 175.800 0.001 0.000 1.119 108 F CA -0.755 57.246 58.000 0.002 0.000 1.000 108 F CB 2.018 41.019 39.000 0.002 0.000 1.278 108 F HN 0.563 nan 8.300 nan 0.000 0.446 109 N N 3.503 121.609 118.700 -0.991 0.000 2.725 109 N HA -0.176 4.564 4.740 0.000 0.000 0.249 109 N C 0.530 175.863 175.510 -0.296 0.000 1.103 109 N CA 2.067 54.681 53.050 -0.727 0.000 0.707 109 N CB -1.123 36.913 38.487 -0.752 0.000 1.043 109 N HN 1.726 nan 8.380 nan 0.000 0.553 110 G N -3.687 104.997 108.800 -0.193 0.000 2.176 110 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 110 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 110 G C 0.287 175.153 174.900 -0.056 0.000 0.979 110 G CA 0.871 45.911 45.100 -0.100 0.000 0.641 110 G HN 0.913 nan 8.290 nan 0.000 0.530 111 T N -0.500 114.029 114.554 -0.042 0.000 2.754 111 T HA 0.673 5.023 4.350 0.000 0.000 0.296 111 T C 0.300 175.015 174.700 0.024 0.000 1.205 111 T CA 0.050 62.145 62.100 -0.008 0.000 1.009 111 T CB 1.308 70.171 68.868 -0.008 0.000 1.368 111 T HN 0.990 nan 8.240 nan 0.000 0.509 112 T N -1.044 113.528 114.554 0.029 0.000 2.813 112 T HA 0.298 4.648 4.350 0.000 0.000 0.297 112 T C 1.581 176.316 174.700 0.058 0.000 1.036 112 T CA -0.102 62.025 62.100 0.045 0.000 1.044 112 T CB 0.861 69.743 68.868 0.023 0.000 0.993 112 T HN 0.609 nan 8.240 nan 0.000 0.535 113 V N 1.174 121.132 119.914 0.073 0.000 2.427 113 V HA -0.020 4.100 4.120 0.000 0.000 0.248 113 V C 2.715 178.832 176.094 0.039 0.000 1.051 113 V CA 2.179 64.524 62.300 0.074 0.000 1.048 113 V CB -1.556 30.309 31.823 0.070 0.000 0.666 113 V HN 1.094 nan 8.190 nan 0.000 0.456 114 A N 0.619 123.449 122.820 0.017 0.000 1.892 114 A HA -0.109 4.211 4.320 0.000 0.000 0.218 114 A C 2.498 180.086 177.584 0.006 0.000 1.188 114 A CA 2.552 54.590 52.037 0.001 0.000 0.631 114 A CB -1.287 17.700 19.000 -0.021 0.000 0.822 114 A HN 1.142 nan 8.150 nan 0.000 0.447 115 A N -0.956 121.870 122.820 0.009 0.000 2.121 115 A HA 0.306 4.626 4.320 0.000 0.000 0.218 115 A C 2.133 179.724 177.584 0.012 0.000 1.154 115 A CA 1.662 53.703 52.037 0.007 0.000 0.679 115 A CB -0.555 18.448 19.000 0.005 0.000 0.795 115 A HN 1.081 nan 8.150 nan 0.000 0.458 116 A N -1.867 120.967 122.820 0.023 0.000 2.267 116 A HA 0.364 4.684 4.320 0.000 0.000 0.213 116 A C 1.270 178.869 177.584 0.026 0.000 1.192 116 A CA 1.093 53.147 52.037 0.028 0.000 0.851 116 A CB -0.171 18.861 19.000 0.052 0.000 0.881 116 A HN 0.380 nan 8.150 nan 0.000 0.494 117 T N -1.186 113.380 114.554 0.020 0.000 2.870 117 T HA 0.578 4.928 4.350 0.000 0.000 0.277 117 T C 0.528 175.234 174.700 0.009 0.000 1.000 117 T CA -0.677 61.433 62.100 0.016 0.000 0.982 117 T CB 0.394 69.272 68.868 0.016 0.000 1.249 117 T HN 0.254 nan 8.240 nan 0.000 0.589 118 M N 0.000 119.604 119.600 0.007 0.000 2.572 118 M HA 0.000 4.480 4.480 0.000 0.000 0.227 118 M CA 0.000 55.302 55.300 0.004 0.000 0.988 118 M CB 0.000 32.602 32.600 0.003 0.000 1.302 118 M HN 0.000 nan 8.290 nan 0.000 0.411