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 3huy_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.032 0.000 1.155 2 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 2 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 3 I N 0.696 121.248 120.570 -0.029 0.000 2.318 3 I HA 0.164 4.334 4.170 -0.000 0.000 0.285 3 I C 1.290 177.398 176.117 -0.014 0.000 1.127 3 I CA -0.371 60.917 61.300 -0.020 0.000 1.243 3 I CB -0.787 37.201 38.000 -0.021 0.000 1.498 3 I HN 0.538 nan 8.210 nan 0.000 0.535 4 T N 1.375 115.923 114.554 -0.011 0.000 2.848 4 T HA -0.041 4.309 4.350 -0.000 0.000 0.340 4 T C 1.537 176.236 174.700 -0.003 0.000 1.091 4 T CA 0.055 62.151 62.100 -0.007 0.000 1.123 4 T CB 0.969 69.834 68.868 -0.005 0.000 1.042 4 T HN 0.704 nan 8.240 nan 0.000 0.544 5 K N 1.770 122.169 120.400 -0.001 0.000 2.032 5 K HA -0.302 4.018 4.320 -0.000 0.000 0.218 5 K C 1.742 178.346 176.600 0.006 0.000 1.054 5 K CA 2.110 58.398 56.287 0.002 0.000 0.941 5 K CB -0.694 31.808 32.500 0.003 0.000 0.720 5 K HN 0.708 nan 8.250 nan 0.000 0.449 6 E N 1.503 121.707 120.200 0.006 0.000 2.037 6 E HA -0.228 4.122 4.350 -0.000 0.000 0.214 6 E C 2.034 178.642 176.600 0.013 0.000 1.041 6 E CA 2.098 58.503 56.400 0.009 0.000 0.872 6 E CB -0.485 29.219 29.700 0.008 0.000 0.785 6 E HN 0.467 nan 8.360 nan 0.000 0.476 7 E N 0.563 120.770 120.200 0.011 0.000 2.028 7 E HA -0.338 4.012 4.350 -0.000 0.000 0.217 7 E C 2.107 178.718 176.600 0.018 0.000 1.039 7 E CA 1.761 58.169 56.400 0.014 0.000 0.882 7 E CB -0.301 29.404 29.700 0.008 0.000 0.794 7 E HN 0.166 nan 8.360 nan 0.000 0.488 8 K N 0.137 120.543 120.400 0.010 0.000 2.184 8 K HA -0.320 4.000 4.320 -0.000 0.000 0.210 8 K C 2.222 178.835 176.600 0.021 0.000 1.048 8 K CA 1.986 58.278 56.287 0.010 0.000 0.931 8 K CB 0.084 32.585 32.500 0.002 0.000 0.718 8 K HN 0.100 nan 8.250 nan 0.000 0.465 9 Q N 0.382 120.195 119.800 0.022 0.000 2.061 9 Q HA -0.124 4.216 4.340 -0.000 0.000 0.195 9 Q C 1.910 177.932 176.000 0.037 0.000 0.967 9 Q CA 1.816 57.635 55.803 0.027 0.000 0.829 9 Q CB -0.314 28.436 28.738 0.020 0.000 0.900 9 Q HN 0.546 nan 8.270 nan 0.000 0.450 10 K N 0.352 120.772 120.400 0.033 0.000 2.304 10 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 10 K C 1.735 178.371 176.600 0.061 0.000 1.044 10 K CA 1.596 57.905 56.287 0.035 0.000 0.932 10 K CB -0.301 32.217 32.500 0.030 0.000 0.735 10 K HN -0.036 nan 8.250 nan 0.000 0.468 11 V N 1.760 121.723 119.914 0.082 0.000 2.339 11 V HA -0.133 3.987 4.120 -0.000 0.000 0.234 11 V C 2.327 178.527 176.094 0.176 0.000 1.053 11 V CA 1.219 63.613 62.300 0.157 0.000 1.042 11 V CB -0.437 31.453 31.823 0.112 0.000 0.678 11 V HN 0.257 nan 8.190 nan 0.000 0.475 12 I N 0.159 120.794 120.570 0.109 0.000 2.210 12 I HA -0.486 3.684 4.170 -0.000 0.000 0.249 12 I C 2.642 178.806 176.117 0.078 0.000 1.047 12 I CA 2.175 63.527 61.300 0.087 0.000 1.323 12 I CB -0.479 37.547 38.000 0.044 0.000 1.017 12 I HN 0.460 nan 8.210 nan 0.000 0.427 13 Q N -0.065 119.768 119.800 0.055 0.000 2.083 13 Q HA -0.235 4.105 4.340 -0.000 0.000 0.198 13 Q C 2.123 178.118 176.000 -0.008 0.000 0.969 13 Q CA 1.490 57.306 55.803 0.022 0.000 0.838 13 Q CB -0.144 28.603 28.738 0.015 0.000 0.900 13 Q HN 0.350 nan 8.270 nan 0.000 0.436 14 E N 0.146 120.340 120.200 -0.009 0.000 2.130 14 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 14 E C 0.689 177.063 176.600 -0.375 0.000 0.998 14 E CA 1.406 57.710 56.400 -0.159 0.000 0.806 14 E CB -0.040 29.592 29.700 -0.114 0.000 0.738 14 E HN 0.367 nan 8.360 nan 0.000 0.459 15 F N -0.448 119.483 119.950 -0.032 0.000 2.678 15 F HA 0.473 5.000 4.527 -0.000 0.000 0.305 15 F C 0.769 176.527 175.800 -0.069 0.000 1.090 15 F CA 0.093 58.068 58.000 -0.043 0.000 1.272 15 F CB 0.049 39.028 39.000 -0.037 0.000 1.060 15 F HN -0.028 nan 8.300 nan 0.000 0.576 16 A N 0.848 123.690 122.820 0.037 0.000 2.498 16 A HA 0.151 4.471 4.320 -0.000 0.000 0.239 16 A C 1.539 179.036 177.584 -0.145 0.000 1.068 16 A CA -0.292 51.708 52.037 -0.063 0.000 0.766 16 A CB 0.443 19.411 19.000 -0.053 0.000 1.003 16 A HN 0.247 nan 8.150 nan 0.000 0.497 17 R N 0.430 120.731 120.500 -0.332 0.000 2.115 17 R HA 0.022 4.362 4.340 -0.000 0.000 0.230 17 R C -0.342 175.791 176.300 -0.278 0.000 1.111 17 R CA 1.331 57.196 56.100 -0.392 0.000 0.976 17 R CB -0.572 29.325 30.300 -0.672 0.000 0.870 17 R HN 0.872 nan 8.270 nan 0.000 0.445 18 F N -3.219 116.744 119.950 0.021 0.000 2.842 18 F HA 0.405 4.932 4.527 -0.000 0.000 0.319 18 F C -3.099 172.710 175.800 0.015 0.000 1.159 18 F CA -3.726 54.282 58.000 0.013 0.000 0.902 18 F CB -0.217 38.790 39.000 0.012 0.000 1.311 18 F HN -0.299 nan 8.300 nan 0.000 0.453 19 P HA 0.304 nan 4.420 nan 0.000 0.259 19 P C 0.715 178.192 177.300 0.294 0.000 1.163 19 P CA 2.465 65.703 63.100 0.230 0.000 0.760 19 P CB 0.211 31.993 31.700 0.136 0.000 0.762 20 G N 2.090 110.999 108.800 0.182 0.000 2.157 20 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 20 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 20 G C 0.031 175.026 174.900 0.158 0.000 0.982 20 G CA -0.217 44.981 45.100 0.163 0.000 0.650 20 G HN 0.614 nan 8.290 nan 0.000 0.527 21 D N 1.227 121.683 120.400 0.093 0.000 2.352 21 D HA 0.517 5.157 4.640 -0.000 0.000 0.245 21 D C 1.598 177.891 176.300 -0.013 0.000 1.224 21 D CA 0.750 54.724 54.000 -0.043 0.000 0.879 21 D CB 0.523 41.151 40.800 -0.286 0.000 1.057 21 D HN 0.287 nan 8.370 nan 0.000 0.491 22 T N 0.037 114.596 114.554 0.009 0.000 3.004 22 T HA 0.373 4.723 4.350 -0.000 0.000 0.266 22 T C 0.938 175.640 174.700 0.003 0.000 0.986 22 T CA -0.181 61.925 62.100 0.010 0.000 0.902 22 T CB 0.868 69.748 68.868 0.021 0.000 1.118 22 T HN 0.263 nan 8.240 nan 0.000 0.522 23 G N 0.977 109.776 108.800 -0.001 0.000 3.194 23 G HA2 0.584 4.544 3.960 -0.000 0.000 0.160 23 G HA3 0.584 4.544 3.960 -0.000 0.000 0.160 23 G C -0.402 174.490 174.900 -0.014 0.000 1.267 23 G CA -0.144 44.955 45.100 -0.001 0.000 0.962 23 G HN 0.921 nan 8.290 nan 0.000 0.612 24 S N -3.104 112.594 115.700 -0.004 0.000 2.971 24 S HA -0.133 4.337 4.470 -0.000 0.000 0.856 24 S C 1.119 175.730 174.600 0.019 0.000 0.951 24 S CA 0.786 58.982 58.200 -0.006 0.000 1.380 24 S CB -1.229 61.930 63.200 -0.068 0.000 0.986 24 S HN 1.054 nan 8.310 nan 0.000 0.235 25 T N 4.963 119.553 114.554 0.060 0.000 2.502 25 T HA -0.139 4.211 4.350 -0.000 0.000 0.258 25 T C 1.747 176.476 174.700 0.047 0.000 1.146 25 T CA 1.691 63.845 62.100 0.091 0.000 1.208 25 T CB -0.650 68.308 68.868 0.149 0.000 0.864 25 T HN 0.781 nan 8.240 nan 0.000 0.402 26 E N 0.486 120.714 120.200 0.047 0.000 2.170 26 E HA -0.219 4.131 4.350 -0.000 0.000 0.229 26 E C 2.296 178.908 176.600 0.021 0.000 1.074 26 E CA 1.671 58.104 56.400 0.055 0.000 0.930 26 E CB -1.116 28.625 29.700 0.069 0.000 0.806 26 E HN 0.330 nan 8.360 nan 0.000 0.478 27 V N 1.317 121.241 119.914 0.017 0.000 2.220 27 V HA -0.325 3.795 4.120 -0.000 0.000 0.242 27 V C 2.558 178.616 176.094 -0.060 0.000 1.041 27 V CA 2.381 64.677 62.300 -0.006 0.000 0.990 27 V CB -0.930 30.893 31.823 -0.000 0.000 0.634 27 V HN 0.314 nan 8.190 nan 0.000 0.452 28 Q N -0.459 119.320 119.800 -0.035 0.000 2.188 28 Q HA -0.306 4.034 4.340 -0.000 0.000 0.217 28 Q C 2.080 178.042 176.000 -0.063 0.000 1.018 28 Q CA 2.817 58.597 55.803 -0.039 0.000 0.910 28 Q CB -0.776 27.951 28.738 -0.017 0.000 0.979 28 Q HN 0.631 nan 8.270 nan 0.000 0.413 29 V N 0.647 120.522 119.914 -0.066 0.000 2.216 29 V HA -0.325 3.795 4.120 -0.000 0.000 0.242 29 V C 2.282 178.268 176.094 -0.180 0.000 1.042 29 V CA 1.927 64.174 62.300 -0.089 0.000 0.991 29 V CB -1.469 30.317 31.823 -0.062 0.000 0.633 29 V HN 0.535 nan 8.190 nan 0.000 0.449 30 A N 0.118 122.742 122.820 -0.326 0.000 1.881 30 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 30 A C 2.220 179.599 177.584 -0.342 0.000 1.215 30 A CA 2.674 54.360 52.037 -0.585 0.000 0.648 30 A CB -0.973 17.232 19.000 -1.325 0.000 0.832 30 A HN 0.468 nan 8.150 nan 0.000 0.455 31 L N -0.309 120.775 121.223 -0.230 0.000 1.997 31 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 31 L C 2.459 179.269 176.870 -0.099 0.000 1.074 31 L CA 2.068 56.835 54.840 -0.123 0.000 0.763 31 L CB -0.628 41.388 42.059 -0.071 0.000 0.890 31 L HN 0.482 nan 8.230 nan 0.000 0.434 32 L N -1.836 119.332 121.223 -0.092 0.000 2.056 32 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 32 L C 2.299 179.123 176.870 -0.076 0.000 1.078 32 L CA 1.559 56.357 54.840 -0.070 0.000 0.749 32 L CB -1.070 40.956 42.059 -0.056 0.000 0.901 32 L HN 0.246 nan 8.230 nan 0.000 0.433 33 T N 0.761 115.254 114.554 -0.102 0.000 2.802 33 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 33 T C 1.772 176.423 174.700 -0.081 0.000 1.062 33 T CA 1.527 63.569 62.100 -0.097 0.000 1.133 33 T CB -0.257 68.526 68.868 -0.142 0.000 0.852 33 T HN 0.141 nan 8.240 nan 0.000 0.485 34 L N 1.381 122.552 121.223 -0.086 0.000 2.027 34 L HA 0.039 4.379 4.340 -0.000 0.000 0.206 34 L C 2.332 179.177 176.870 -0.041 0.000 1.074 34 L CA 1.663 56.469 54.840 -0.058 0.000 0.745 34 L CB -0.506 41.522 42.059 -0.053 0.000 0.898 34 L HN 0.072 nan 8.230 nan 0.000 0.433 35 R N -0.474 120.000 120.500 -0.043 0.000 2.120 35 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 35 R C 2.255 178.537 176.300 -0.030 0.000 1.123 35 R CA 1.653 57.731 56.100 -0.037 0.000 0.975 35 R CB -0.488 29.788 30.300 -0.039 0.000 0.866 35 R HN 0.428 nan 8.270 nan 0.000 0.446 36 I N 1.208 121.759 120.570 -0.032 0.000 2.162 36 I HA -0.258 3.912 4.170 -0.000 0.000 0.238 36 I C 1.612 177.723 176.117 -0.010 0.000 1.076 36 I CA 1.514 62.799 61.300 -0.024 0.000 1.353 36 I CB -0.401 37.581 38.000 -0.030 0.000 1.063 36 I HN 0.230 nan 8.210 nan 0.000 0.408 37 N N 0.210 118.902 118.700 -0.013 0.000 2.223 37 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 37 N C 1.951 177.466 175.510 0.008 0.000 1.016 37 N CA 0.707 53.756 53.050 -0.002 0.000 0.863 37 N CB 0.029 38.511 38.487 -0.008 0.000 0.983 37 N HN 0.255 nan 8.380 nan 0.000 0.429 38 R N 0.949 121.450 120.500 0.002 0.000 2.062 38 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 38 R C 2.263 178.579 176.300 0.027 0.000 1.125 38 R CA 0.381 56.485 56.100 0.008 0.000 0.966 38 R CB -0.812 29.481 30.300 -0.012 0.000 0.861 38 R HN 0.305 nan 8.270 nan 0.000 0.433 39 L N 1.040 122.274 121.223 0.017 0.000 2.191 39 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 39 L C 2.412 179.345 176.870 0.104 0.000 1.103 39 L CA 1.140 56.010 54.840 0.049 0.000 0.769 39 L CB -0.223 41.847 42.059 0.019 0.000 0.908 39 L HN 0.161 nan 8.230 nan 0.000 0.438 40 S N 0.059 115.796 115.700 0.061 0.000 2.380 40 S HA -0.287 4.183 4.470 -0.000 0.000 0.217 40 S C 1.741 176.380 174.600 0.066 0.000 1.036 40 S CA 1.833 60.067 58.200 0.057 0.000 1.050 40 S CB -0.239 62.981 63.200 0.034 0.000 1.016 40 S HN 0.500 nan 8.310 nan 0.000 0.419 41 E N 0.132 120.368 120.200 0.059 0.000 2.113 41 E HA -0.255 4.095 4.350 -0.000 0.000 0.210 41 E C 1.844 178.487 176.600 0.072 0.000 1.040 41 E CA 2.042 58.476 56.400 0.057 0.000 0.847 41 E CB -0.642 29.090 29.700 0.053 0.000 0.755 41 E HN 0.780 nan 8.360 nan 0.000 0.459 42 H N 0.008 119.075 119.070 -0.005 0.000 2.265 42 H HA -0.145 4.411 4.556 -0.000 0.000 0.293 42 H C 1.878 177.208 175.328 0.004 0.000 1.089 42 H CA 2.267 58.291 56.048 -0.039 0.000 1.244 42 H CB -0.591 29.115 29.762 -0.092 0.000 1.355 42 H HN 0.196 nan 8.280 nan 0.000 0.485 43 L N 0.057 121.149 121.223 -0.218 0.000 2.349 43 L HA -0.139 4.202 4.340 -0.000 0.000 0.220 43 L C 2.168 178.986 176.870 -0.086 0.000 1.130 43 L CA 1.282 56.000 54.840 -0.202 0.000 0.791 43 L CB -0.327 41.739 42.059 0.011 0.000 0.918 43 L HN 0.337 nan 8.230 nan 0.000 0.444 44 K N -0.795 119.583 120.400 -0.035 0.000 2.525 44 K HA 0.015 4.335 4.320 -0.000 0.000 0.192 44 K C 1.565 178.163 176.600 -0.004 0.000 1.029 44 K CA 0.288 56.571 56.287 -0.007 0.000 1.029 44 K CB 0.446 32.953 32.500 0.012 0.000 0.814 44 K HN 0.191 nan 8.250 nan 0.000 0.503 45 V N -0.546 119.374 119.914 0.011 0.000 2.806 45 V HA -0.031 4.089 4.120 -0.000 0.000 0.239 45 V C 0.400 176.501 176.094 0.012 0.000 1.113 45 V CA 0.668 63.006 62.300 0.063 0.000 1.137 45 V CB -0.006 31.946 31.823 0.215 0.000 0.865 45 V HN 0.174 nan 8.190 nan 0.000 0.482 46 H N 0.922 119.844 119.070 -0.247 0.000 2.595 46 H HA 0.288 4.844 4.556 -0.000 0.000 0.264 46 H C 1.364 176.564 175.328 -0.215 0.000 1.503 46 H CA -0.516 55.389 56.048 -0.237 0.000 1.142 46 H CB -0.489 29.074 29.762 -0.332 0.000 1.554 46 H HN 0.327 nan 8.280 nan 0.000 0.501 47 K N 0.525 120.873 120.400 -0.086 0.000 2.148 47 K HA -0.255 4.065 4.320 -0.000 0.000 0.213 47 K C 1.527 178.004 176.600 -0.206 0.000 1.050 47 K CA 1.419 57.643 56.287 -0.104 0.000 0.932 47 K CB 0.107 32.560 32.500 -0.078 0.000 0.717 47 K HN 0.193 nan 8.250 nan 0.000 0.462 48 K N 1.227 121.498 120.400 -0.215 0.000 2.283 48 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 48 K C 0.519 176.832 176.600 -0.478 0.000 1.048 48 K CA 0.467 56.548 56.287 -0.343 0.000 0.948 48 K CB -0.514 31.888 32.500 -0.163 0.000 0.742 48 K HN 0.251 nan 8.250 nan 0.000 0.458 49 D N 0.852 121.122 120.400 -0.216 0.000 2.434 49 D HA -0.097 4.543 4.640 -0.000 0.000 0.252 49 D C 0.587 176.810 176.300 -0.127 0.000 1.185 49 D CA 0.611 54.575 54.000 -0.061 0.000 0.886 49 D CB 0.534 41.381 40.800 0.078 0.000 1.148 49 D HN 0.146 nan 8.370 nan 0.000 0.483 50 H N 3.051 122.219 119.070 0.163 0.000 2.426 50 H HA 0.013 4.569 4.556 -0.000 0.000 0.286 50 H C 1.260 176.641 175.328 0.088 0.000 0.990 50 H CA 0.357 56.447 56.048 0.071 0.000 1.237 50 H CB -0.131 29.588 29.762 -0.072 0.000 1.466 50 H HN 0.580 nan 8.280 nan 0.000 0.525 51 H N 0.582 119.781 119.070 0.216 0.000 2.518 51 H HA -0.035 4.521 4.556 -0.000 0.000 0.294 51 H C 1.512 176.916 175.328 0.125 0.000 1.083 51 H CA 1.424 57.558 56.048 0.143 0.000 1.264 51 H CB 0.119 29.940 29.762 0.099 0.000 1.370 51 H HN 0.084 nan 8.280 nan 0.000 0.560 52 S N -0.936 114.918 115.700 0.257 0.000 2.556 52 S HA -0.027 4.443 4.470 -0.000 0.000 0.216 52 S C 1.534 176.241 174.600 0.178 0.000 0.970 52 S CA -0.177 58.133 58.200 0.185 0.000 0.912 52 S CB 0.211 63.529 63.200 0.197 0.000 0.790 52 S HN 0.635 nan 8.310 nan 0.000 0.504 53 H N 1.905 121.042 119.070 0.111 0.000 2.439 53 H HA 0.238 4.794 4.556 -0.000 0.000 0.299 53 H C 2.221 177.582 175.328 0.056 0.000 1.033 53 H CA 0.622 56.723 56.048 0.089 0.000 1.348 53 H CB -0.003 29.834 29.762 0.125 0.000 1.449 53 H HN 0.282 nan 8.280 nan 0.000 0.544 54 R N 0.582 121.143 120.500 0.100 0.000 2.117 54 R HA -0.113 4.227 4.340 -0.000 0.000 0.243 54 R C 2.361 178.638 176.300 -0.039 0.000 1.143 54 R CA 1.628 57.741 56.100 0.022 0.000 0.968 54 R CB -0.560 29.767 30.300 0.046 0.000 0.863 54 R HN 0.380 nan 8.270 nan 0.000 0.444 55 G N 1.547 110.340 108.800 -0.012 0.000 2.433 55 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 55 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 55 G C 1.281 176.141 174.900 -0.068 0.000 1.186 55 G CA 0.750 45.836 45.100 -0.023 0.000 0.779 55 G HN 0.297 nan 8.290 nan 0.000 0.543 56 L N 0.949 122.108 121.223 -0.106 0.000 1.957 56 L HA -0.181 4.159 4.340 -0.000 0.000 0.228 56 L C 2.880 179.654 176.870 -0.160 0.000 1.086 56 L CA 1.875 56.628 54.840 -0.146 0.000 0.796 56 L CB -0.907 41.014 42.059 -0.230 0.000 0.900 56 L HN 0.276 nan 8.230 nan 0.000 0.439 57 L N -1.591 119.480 121.223 -0.254 0.000 2.123 57 L HA -0.375 3.965 4.340 -0.000 0.000 0.217 57 L C 2.606 179.426 176.870 -0.084 0.000 1.081 57 L CA 2.207 56.952 54.840 -0.158 0.000 0.772 57 L CB -0.729 41.245 42.059 -0.140 0.000 0.890 57 L HN 0.496 nan 8.230 nan 0.000 0.437 58 M N -1.266 118.291 119.600 -0.072 0.000 2.064 58 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 58 M C 2.454 178.729 176.300 -0.042 0.000 1.073 58 M CA 1.883 57.157 55.300 -0.044 0.000 1.124 58 M CB -0.391 32.189 32.600 -0.034 0.000 1.326 58 M HN 0.235 nan 8.290 nan 0.000 0.410 59 M N -0.070 119.503 119.600 -0.046 0.000 2.149 59 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 59 M C 2.135 178.412 176.300 -0.039 0.000 1.064 59 M CA 1.350 56.625 55.300 -0.041 0.000 1.102 59 M CB -0.507 32.068 32.600 -0.042 0.000 1.369 59 M HN 0.149 nan 8.290 nan 0.000 0.408 60 V N -0.174 119.712 119.914 -0.047 0.000 2.295 60 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 60 V C 2.533 178.613 176.094 -0.024 0.000 1.049 60 V CA 2.181 64.459 62.300 -0.037 0.000 1.024 60 V CB -1.710 30.084 31.823 -0.047 0.000 0.648 60 V HN 0.630 nan 8.190 nan 0.000 0.447 61 G N -1.127 107.657 108.800 -0.026 0.000 2.422 61 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 61 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 61 G C 1.519 176.411 174.900 -0.013 0.000 1.140 61 G CA 0.889 45.979 45.100 -0.016 0.000 0.775 61 G HN 0.483 nan 8.290 nan 0.000 0.545 62 Q N 1.180 120.969 119.800 -0.018 0.000 2.050 62 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 62 Q C 2.663 178.659 176.000 -0.007 0.000 0.980 62 Q CA 1.897 57.690 55.803 -0.016 0.000 0.840 62 Q CB -0.321 28.404 28.738 -0.022 0.000 0.898 62 Q HN 0.663 nan 8.270 nan 0.000 0.424 63 R N -0.479 120.016 120.500 -0.008 0.000 2.120 63 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 63 R C 2.293 178.606 176.300 0.022 0.000 1.123 63 R CA 1.504 57.605 56.100 0.002 0.000 0.975 63 R CB -0.597 29.698 30.300 -0.008 0.000 0.866 63 R HN 0.148 nan 8.270 nan 0.000 0.446 64 R N 0.797 121.306 120.500 0.014 0.000 2.081 64 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 64 R C 1.970 178.283 176.300 0.022 0.000 1.131 64 R CA 1.617 57.730 56.100 0.021 0.000 0.960 64 R CB -0.040 30.267 30.300 0.010 0.000 0.856 64 R HN 0.155 nan 8.270 nan 0.000 0.436 65 R N 0.150 120.658 120.500 0.013 0.000 2.073 65 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 65 R C 2.175 178.499 176.300 0.041 0.000 1.134 65 R CA 1.200 57.308 56.100 0.012 0.000 0.952 65 R CB -0.649 29.645 30.300 -0.010 0.000 0.850 65 R HN 0.159 nan 8.270 nan 0.000 0.433 66 L N 0.011 121.262 121.223 0.046 0.000 2.005 66 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 66 L C 2.175 179.129 176.870 0.141 0.000 1.072 66 L CA 1.583 56.481 54.840 0.096 0.000 0.744 66 L CB -0.842 41.255 42.059 0.063 0.000 0.895 66 L HN 0.128 nan 8.230 nan 0.000 0.433 67 L N -0.861 120.422 121.223 0.100 0.000 2.043 67 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 67 L C 2.712 179.596 176.870 0.023 0.000 1.075 67 L CA 1.296 56.204 54.840 0.114 0.000 0.752 67 L CB -0.427 41.725 42.059 0.155 0.000 0.891 67 L HN 0.264 nan 8.230 nan 0.000 0.432 68 R N -1.312 119.202 120.500 0.024 0.000 2.249 68 R HA -0.242 4.098 4.340 -0.000 0.000 0.230 68 R C 2.157 178.474 176.300 0.028 0.000 1.121 68 R CA 1.338 57.428 56.100 -0.017 0.000 0.997 68 R CB -0.127 30.178 30.300 0.009 0.000 0.867 68 R HN 0.372 nan 8.270 nan 0.000 0.465 69 Y N -0.186 120.077 120.300 -0.061 0.000 2.301 69 Y HA -0.024 4.526 4.550 -0.000 0.000 0.295 69 Y C 1.699 177.570 175.900 -0.049 0.000 1.126 69 Y CA 0.751 58.822 58.100 -0.047 0.000 1.154 69 Y CB -0.410 38.036 38.460 -0.023 0.000 1.075 69 Y HN 0.031 nan 8.280 nan 0.000 0.534 70 L N 1.062 122.208 121.223 -0.129 0.000 1.989 70 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 70 L C 2.693 179.430 176.870 -0.222 0.000 1.071 70 L CA 2.432 57.161 54.840 -0.185 0.000 0.749 70 L CB -1.134 40.952 42.059 0.046 0.000 0.890 70 L HN 0.464 nan 8.230 nan 0.000 0.431 71 Q N -0.375 119.223 119.800 -0.337 0.000 2.047 71 Q HA -0.371 3.969 4.340 -0.000 0.000 0.211 71 Q C 2.353 178.175 176.000 -0.296 0.000 1.005 71 Q CA 2.562 58.028 55.803 -0.562 0.000 0.866 71 Q CB -0.309 27.942 28.738 -0.811 0.000 0.938 71 Q HN 0.475 nan 8.270 nan 0.000 0.414 72 R N 0.468 120.821 120.500 -0.244 0.000 2.171 72 R HA -0.214 4.126 4.340 -0.000 0.000 0.232 72 R C 2.158 178.339 176.300 -0.197 0.000 1.116 72 R CA 2.263 58.260 56.100 -0.172 0.000 0.901 72 R CB -0.387 29.853 30.300 -0.100 0.000 0.850 72 R HN 0.365 nan 8.270 nan 0.000 0.431 73 E N 0.527 120.527 120.200 -0.333 0.000 1.949 73 E HA -0.151 4.199 4.350 -0.000 0.000 0.205 73 E C 0.011 176.506 176.600 -0.174 0.000 0.957 73 E CA 1.143 57.362 56.400 -0.301 0.000 0.886 73 E CB -0.932 28.462 29.700 -0.511 0.000 0.824 73 E HN 0.385 nan 8.360 nan 0.000 0.555 74 D N 1.710 122.017 120.400 -0.156 0.000 2.380 74 D HA 0.057 4.697 4.640 -0.000 0.000 0.230 74 D C -1.674 174.616 176.300 -0.017 0.000 1.154 74 D CA -1.976 51.985 54.000 -0.065 0.000 0.859 74 D CB 1.167 41.945 40.800 -0.037 0.000 1.045 74 D HN -0.125 nan 8.370 nan 0.000 0.495 75 P HA -0.194 nan 4.420 nan 0.000 0.216 75 P C 1.088 178.459 177.300 0.117 0.000 1.153 75 P CA 0.898 64.029 63.100 0.052 0.000 0.848 75 P CB 0.503 32.217 31.700 0.023 0.000 0.787 76 E N 2.522 122.759 120.200 0.062 0.000 2.007 76 E HA -0.229 4.121 4.350 -0.000 0.000 0.203 76 E C 2.080 178.717 176.600 0.062 0.000 1.020 76 E CA 1.930 58.361 56.400 0.052 0.000 0.845 76 E CB -1.180 28.537 29.700 0.027 0.000 0.779 76 E HN 0.248 nan 8.360 nan 0.000 0.466 77 R N -0.511 120.023 120.500 0.056 0.000 2.366 77 R HA -0.104 4.236 4.340 -0.000 0.000 0.201 77 R C 1.704 178.061 176.300 0.096 0.000 1.057 77 R CA 1.001 57.135 56.100 0.056 0.000 1.086 77 R CB -0.615 29.710 30.300 0.042 0.000 0.914 77 R HN 0.337 nan 8.270 nan 0.000 0.476 78 Y N 1.956 122.250 120.300 -0.010 0.000 2.239 78 Y HA 0.169 4.719 4.550 -0.000 0.000 0.293 78 Y C 1.280 177.183 175.900 0.005 0.000 1.126 78 Y CA 0.466 58.561 58.100 -0.008 0.000 1.128 78 Y CB 0.143 38.591 38.460 -0.020 0.000 1.066 78 Y HN -0.126 nan 8.280 nan 0.000 0.516 79 R N 0.662 121.074 120.500 -0.147 0.000 2.400 79 R HA 0.104 4.444 4.340 -0.000 0.000 0.207 79 R C 0.952 177.175 176.300 -0.129 0.000 1.192 79 R CA 0.507 56.488 56.100 -0.198 0.000 1.181 79 R CB -0.352 29.925 30.300 -0.038 0.000 0.947 79 R HN 0.411 nan 8.270 nan 0.000 0.479 80 A N 0.403 123.155 122.820 -0.114 0.000 2.018 80 A HA 0.056 4.376 4.320 -0.000 0.000 0.201 80 A C 1.595 179.159 177.584 -0.032 0.000 1.892 80 A CA -0.309 51.700 52.037 -0.048 0.000 0.962 80 A CB -0.421 18.575 19.000 -0.007 0.000 1.195 80 A HN 0.219 nan 8.150 nan 0.000 0.615 81 L N 0.294 121.514 121.223 -0.006 0.000 2.042 81 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 81 L C 2.072 178.920 176.870 -0.037 0.000 1.076 81 L CA 1.699 56.572 54.840 0.056 0.000 0.749 81 L CB -0.281 41.819 42.059 0.069 0.000 0.893 81 L HN 0.480 nan 8.230 nan 0.000 0.432 82 I N -0.245 120.209 120.570 -0.193 0.000 2.208 82 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 82 I C 2.383 178.412 176.117 -0.146 0.000 1.097 82 I CA 1.874 63.017 61.300 -0.261 0.000 1.363 82 I CB -0.665 36.942 38.000 -0.655 0.000 1.051 82 I HN 0.546 nan 8.210 nan 0.000 0.413 83 E N 0.941 121.065 120.200 -0.125 0.000 2.122 83 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 83 E C 1.884 178.485 176.600 0.002 0.000 0.977 83 E CA 0.561 56.924 56.400 -0.062 0.000 0.820 83 E CB -0.027 29.634 29.700 -0.065 0.000 0.770 83 E HN 0.448 nan 8.360 nan 0.000 0.462 84 K N 0.218 120.649 120.400 0.052 0.000 2.585 84 K HA -0.037 4.283 4.320 -0.000 0.000 0.194 84 K C 1.475 178.199 176.600 0.207 0.000 1.037 84 K CA 0.413 56.798 56.287 0.163 0.000 0.964 84 K CB 0.198 32.898 32.500 0.335 0.000 0.787 84 K HN 0.209 nan 8.250 nan 0.000 0.488 85 L N -2.415 118.854 121.223 0.075 0.000 3.227 85 L HA 0.183 4.523 4.340 -0.000 0.000 0.287 85 L C 0.751 177.621 176.870 0.000 0.000 1.161 85 L CA 0.052 54.906 54.840 0.023 0.000 1.048 85 L CB 0.928 42.950 42.059 -0.062 0.000 1.541 85 L HN 0.167 nan 8.230 nan 0.000 0.590 86 G N 2.266 111.060 108.800 -0.010 0.000 2.256 86 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.272 86 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.272 86 G C 0.095 174.983 174.900 -0.021 0.000 1.076 86 G CA 0.262 45.352 45.100 -0.016 0.000 0.882 86 G HN 0.244 nan 8.290 nan 0.000 0.497 87 I N -0.962 119.588 120.570 -0.034 0.000 3.640 87 I HA 0.664 4.834 4.170 -0.000 0.000 0.288 87 I C 1.264 177.373 176.117 -0.013 0.000 1.248 87 I CA -0.976 60.311 61.300 -0.022 0.000 0.911 87 I CB 0.611 38.599 38.000 -0.021 0.000 1.533 87 I HN 0.431 nan 8.210 nan 0.000 0.686 88 R N -0.067 120.438 120.500 0.007 0.000 1.324 88 R HA 0.030 4.370 4.340 -0.000 0.000 0.434 88 R C -0.506 175.803 176.300 0.015 0.000 1.325 88 R CA 0.379 56.492 56.100 0.022 0.000 1.172 88 R CB -1.396 28.920 30.300 0.027 0.000 3.276 88 R HN 1.148 nan 8.270 nan 0.000 0.517 89 G N 0.000 108.812 108.800 0.021 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925