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 1n34_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 0.000 177.284 177.300 -0.027 0.000 1.155 2 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 3 I N 0.488 121.043 120.570 -0.024 0.000 2.602 3 I HA 0.452 4.622 4.170 -0.000 0.000 0.274 3 I C -0.390 175.717 176.117 -0.015 0.000 1.191 3 I CA -0.655 60.634 61.300 -0.019 0.000 1.068 3 I CB 1.391 39.377 38.000 -0.022 0.000 1.274 3 I HN 0.163 nan 8.210 nan 0.000 0.485 4 T N 0.576 115.123 114.554 -0.011 0.000 2.946 4 T HA 0.041 4.391 4.350 -0.000 0.000 0.312 4 T C 1.085 175.780 174.700 -0.008 0.000 1.066 4 T CA 0.183 62.278 62.100 -0.009 0.000 1.138 4 T CB 1.633 70.498 68.868 -0.005 0.000 1.014 4 T HN 0.878 nan 8.240 nan 0.000 0.544 5 K N 1.954 122.349 120.400 -0.008 0.000 2.001 5 K HA -0.281 4.039 4.320 -0.000 0.000 0.223 5 K C 2.352 178.949 176.600 -0.005 0.000 1.055 5 K CA 2.350 58.633 56.287 -0.007 0.000 0.965 5 K CB -0.258 32.238 32.500 -0.006 0.000 0.730 5 K HN 0.899 nan 8.250 nan 0.000 0.449 6 E N 0.686 120.884 120.200 -0.002 0.000 2.058 6 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 6 E C 1.938 178.540 176.600 0.003 0.000 0.997 6 E CA 1.537 57.938 56.400 0.001 0.000 0.801 6 E CB -0.668 29.033 29.700 0.002 0.000 0.746 6 E HN 0.408 nan 8.360 nan 0.000 0.450 7 E N 2.147 122.348 120.200 0.003 0.000 2.108 7 E HA -0.259 4.091 4.350 -0.000 0.000 0.203 7 E C 2.041 178.645 176.600 0.007 0.000 1.022 7 E CA 2.167 58.571 56.400 0.006 0.000 0.823 7 E CB -0.340 29.362 29.700 0.003 0.000 0.744 7 E HN 0.366 nan 8.360 nan 0.000 0.456 8 K N -0.511 119.888 120.400 -0.001 0.000 1.987 8 K HA -0.255 4.065 4.320 -0.000 0.000 0.216 8 K C 2.300 178.900 176.600 0.001 0.000 1.051 8 K CA 1.963 58.245 56.287 -0.007 0.000 0.942 8 K CB -0.208 32.284 32.500 -0.014 0.000 0.722 8 K HN 0.146 nan 8.250 nan 0.000 0.444 9 Q N 0.926 120.727 119.800 0.002 0.000 2.082 9 Q HA -0.275 4.065 4.340 -0.000 0.000 0.211 9 Q C 1.969 177.983 176.000 0.023 0.000 1.002 9 Q CA 2.040 57.847 55.803 0.007 0.000 0.868 9 Q CB -0.509 28.232 28.738 0.005 0.000 0.931 9 Q HN 0.240 nan 8.270 nan 0.000 0.414 10 K N 0.860 121.276 120.400 0.026 0.000 2.005 10 K HA -0.221 4.099 4.320 -0.000 0.000 0.229 10 K C 1.945 178.595 176.600 0.084 0.000 1.050 10 K CA 2.751 59.063 56.287 0.041 0.000 0.994 10 K CB -1.169 31.353 32.500 0.036 0.000 0.736 10 K HN 0.099 nan 8.250 nan 0.000 0.448 11 V N 1.131 121.107 119.914 0.104 0.000 2.231 11 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 11 V C 2.544 178.793 176.094 0.258 0.000 1.058 11 V CA 2.542 64.966 62.300 0.207 0.000 1.022 11 V CB -0.720 31.141 31.823 0.063 0.000 0.640 11 V HN 0.419 nan 8.190 nan 0.000 0.445 12 I N 0.016 120.641 120.570 0.092 0.000 2.068 12 I HA -0.356 3.814 4.170 -0.000 0.000 0.238 12 I C 2.614 178.786 176.117 0.092 0.000 1.046 12 I CA 2.056 63.392 61.300 0.060 0.000 1.306 12 I CB -0.603 37.398 38.000 0.003 0.000 1.023 12 I HN 0.352 nan 8.210 nan 0.000 0.399 13 Q N 0.062 119.896 119.800 0.057 0.000 2.557 13 Q HA -0.194 4.146 4.340 -0.000 0.000 0.217 13 Q C 1.294 177.314 176.000 0.034 0.000 0.978 13 Q CA 0.601 56.421 55.803 0.029 0.000 0.950 13 Q CB -0.045 28.702 28.738 0.016 0.000 0.991 13 Q HN 0.403 nan 8.270 nan 0.000 0.533 14 E N -1.031 119.230 120.200 0.102 0.000 2.526 14 E HA 0.050 4.400 4.350 -0.000 0.000 0.208 14 E C 0.228 176.729 176.600 -0.165 0.000 0.997 14 E CA 0.312 56.715 56.400 0.004 0.000 0.961 14 E CB 0.357 30.096 29.700 0.065 0.000 1.030 14 E HN 0.176 nan 8.360 nan 0.000 0.483 15 F N 0.454 120.372 119.950 -0.054 0.000 2.347 15 F HA 0.505 5.032 4.527 -0.000 0.000 0.266 15 F C 0.843 176.592 175.800 -0.086 0.000 0.884 15 F CA 0.149 58.114 58.000 -0.058 0.000 1.123 15 F CB -0.739 38.229 39.000 -0.055 0.000 1.098 15 F HN -0.036 nan 8.300 nan 0.000 0.803 16 A N 2.499 125.366 122.820 0.078 0.000 2.290 16 A HA -0.213 4.107 4.320 -0.000 0.000 0.313 16 A C 1.482 178.966 177.584 -0.166 0.000 0.837 16 A CA 0.165 52.123 52.037 -0.131 0.000 1.319 16 A CB -0.107 18.762 19.000 -0.218 0.000 0.671 16 A HN 0.391 nan 8.150 nan 0.000 0.303 17 R N 1.242 121.638 120.500 -0.173 0.000 2.174 17 R HA -0.185 4.155 4.340 -0.000 0.000 0.253 17 R C 0.586 176.925 176.300 0.064 0.000 1.165 17 R CA 2.178 58.268 56.100 -0.017 0.000 0.984 17 R CB -1.068 29.302 30.300 0.116 0.000 0.873 17 R HN 1.007 nan 8.270 nan 0.000 0.456 18 F N -2.507 117.463 119.950 0.034 0.000 2.789 18 F HA 0.586 5.113 4.527 -0.000 0.000 0.319 18 F C -2.976 172.838 175.800 0.023 0.000 1.168 18 F CA -3.629 54.385 58.000 0.023 0.000 0.934 18 F CB 0.355 39.367 39.000 0.021 0.000 1.375 18 F HN -0.362 nan 8.300 nan 0.000 0.480 19 P HA 0.345 nan 4.420 nan 0.000 0.266 19 P C 0.553 178.020 177.300 0.277 0.000 1.215 19 P CA 1.563 64.781 63.100 0.196 0.000 0.763 19 P CB 0.743 32.547 31.700 0.174 0.000 0.806 20 G N 2.585 111.421 108.800 0.061 0.000 2.232 20 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 20 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 20 G C 0.202 175.047 174.900 -0.091 0.000 0.996 20 G CA -0.088 45.062 45.100 0.083 0.000 0.626 20 G HN 0.654 nan 8.290 nan 0.000 0.509 21 D N 0.862 120.882 120.400 -0.635 0.000 2.450 21 D HA 0.463 5.103 4.640 -0.000 0.000 0.247 21 D C 1.339 177.460 176.300 -0.298 0.000 1.162 21 D CA 1.489 55.016 54.000 -0.789 0.000 0.879 21 D CB 1.056 41.076 40.800 -1.301 0.000 1.163 21 D HN 0.403 nan 8.370 nan 0.000 0.472 22 T N 0.340 114.801 114.554 -0.154 0.000 3.250 22 T HA 0.190 4.540 4.350 -0.000 0.000 0.265 22 T C 1.432 176.093 174.700 -0.065 0.000 0.973 22 T CA 0.476 62.525 62.100 -0.084 0.000 1.040 22 T CB -0.450 68.393 68.868 -0.041 0.000 1.167 22 T HN 0.295 nan 8.240 nan 0.000 0.471 23 G N 1.939 110.714 108.800 -0.041 0.000 3.383 23 G HA2 0.356 4.316 3.960 -0.000 0.000 0.251 23 G HA3 0.356 4.316 3.960 -0.000 0.000 0.251 23 G C 0.410 175.296 174.900 -0.024 0.000 1.203 23 G CA 0.247 45.329 45.100 -0.030 0.000 0.852 23 G HN 0.611 nan 8.290 nan 0.000 0.531 24 S N -0.670 115.009 115.700 -0.035 0.000 2.585 24 S HA 0.194 4.664 4.470 -0.000 0.000 0.273 24 S C 1.962 176.560 174.600 -0.004 0.000 1.339 24 S CA 0.363 58.560 58.200 -0.005 0.000 1.028 24 S CB 0.824 64.008 63.200 -0.027 0.000 0.906 24 S HN 0.186 nan 8.310 nan 0.000 0.528 25 T N 3.920 118.496 114.554 0.035 0.000 2.580 25 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 25 T C 1.507 176.215 174.700 0.014 0.000 1.063 25 T CA 2.236 64.362 62.100 0.043 0.000 1.170 25 T CB -0.799 68.152 68.868 0.138 0.000 0.863 25 T HN 0.762 nan 8.240 nan 0.000 0.418 26 E N 0.542 120.764 120.200 0.037 0.000 2.055 26 E HA -0.154 4.196 4.350 -0.000 0.000 0.209 26 E C 2.312 178.856 176.600 -0.093 0.000 1.036 26 E CA 1.280 57.694 56.400 0.023 0.000 0.849 26 E CB -1.102 28.666 29.700 0.113 0.000 0.767 26 E HN 0.218 nan 8.360 nan 0.000 0.461 27 V N 0.881 120.745 119.914 -0.082 0.000 2.226 27 V HA -0.432 3.688 4.120 -0.000 0.000 0.254 27 V C 2.348 178.302 176.094 -0.234 0.000 1.065 27 V CA 2.567 64.756 62.300 -0.185 0.000 1.039 27 V CB -0.819 30.947 31.823 -0.095 0.000 0.653 27 V HN 0.374 nan 8.190 nan 0.000 0.450 28 Q N -0.720 118.997 119.800 -0.138 0.000 2.029 28 Q HA -0.252 4.088 4.340 -0.000 0.000 0.209 28 Q C 2.244 178.158 176.000 -0.142 0.000 0.999 28 Q CA 2.544 58.276 55.803 -0.119 0.000 0.857 28 Q CB -0.605 28.087 28.738 -0.077 0.000 0.926 28 Q HN 0.623 nan 8.270 nan 0.000 0.415 29 V N 1.141 120.975 119.914 -0.133 0.000 2.252 29 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 29 V C 2.303 178.273 176.094 -0.207 0.000 1.056 29 V CA 2.044 64.266 62.300 -0.131 0.000 1.022 29 V CB -1.338 30.423 31.823 -0.104 0.000 0.641 29 V HN 0.474 nan 8.190 nan 0.000 0.445 30 A N -0.259 122.340 122.820 -0.368 0.000 1.828 30 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 30 A C 2.270 179.626 177.584 -0.381 0.000 1.203 30 A CA 2.152 53.843 52.037 -0.577 0.000 0.614 30 A CB -0.864 17.233 19.000 -1.504 0.000 0.844 30 A HN 0.442 nan 8.150 nan 0.000 0.445 31 L N -0.828 120.183 121.223 -0.353 0.000 2.054 31 L HA -0.296 4.044 4.340 -0.000 0.000 0.220 31 L C 2.689 179.475 176.870 -0.140 0.000 1.081 31 L CA 1.756 56.474 54.840 -0.203 0.000 0.780 31 L CB -0.377 41.588 42.059 -0.156 0.000 0.893 31 L HN 0.505 nan 8.230 nan 0.000 0.438 32 L N -0.934 120.209 121.223 -0.134 0.000 1.948 32 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 32 L C 2.654 179.477 176.870 -0.077 0.000 1.074 32 L CA 2.254 57.040 54.840 -0.090 0.000 0.753 32 L CB -0.698 41.313 42.059 -0.080 0.000 0.888 32 L HN 0.455 nan 8.230 nan 0.000 0.432 33 T N -1.261 113.240 114.554 -0.088 0.000 2.836 33 T HA -0.317 4.033 4.350 -0.000 0.000 0.268 33 T C 1.666 176.336 174.700 -0.050 0.000 1.080 33 T CA 1.806 63.868 62.100 -0.063 0.000 1.128 33 T CB -0.695 68.131 68.868 -0.071 0.000 0.839 33 T HN 0.374 nan 8.240 nan 0.000 0.507 34 L N 0.303 121.488 121.223 -0.064 0.000 2.007 34 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 34 L C 3.064 179.916 176.870 -0.030 0.000 1.073 34 L CA 1.021 55.836 54.840 -0.042 0.000 0.744 34 L CB -0.211 41.818 42.059 -0.049 0.000 0.898 34 L HN 0.056 nan 8.230 nan 0.000 0.435 35 R N 0.078 120.556 120.500 -0.037 0.000 2.113 35 R HA -0.238 4.102 4.340 -0.000 0.000 0.244 35 R C 2.200 178.493 176.300 -0.012 0.000 1.142 35 R CA 2.246 58.331 56.100 -0.026 0.000 0.953 35 R CB -0.743 29.538 30.300 -0.032 0.000 0.860 35 R HN 0.460 nan 8.270 nan 0.000 0.438 36 I N 0.962 121.524 120.570 -0.013 0.000 2.058 36 I HA -0.339 3.831 4.170 -0.000 0.000 0.235 36 I C 1.901 178.024 176.117 0.011 0.000 1.053 36 I CA 1.737 63.038 61.300 0.002 0.000 1.313 36 I CB -0.572 37.425 38.000 -0.005 0.000 1.039 36 I HN 0.301 nan 8.210 nan 0.000 0.396 37 N N 0.030 118.732 118.700 0.003 0.000 2.091 37 N HA -0.229 4.511 4.740 -0.000 0.000 0.193 37 N C 1.955 177.474 175.510 0.016 0.000 1.021 37 N CA 0.989 54.044 53.050 0.010 0.000 0.862 37 N CB -0.031 38.459 38.487 0.004 0.000 1.018 37 N HN 0.219 nan 8.380 nan 0.000 0.429 38 R N 1.073 121.579 120.500 0.010 0.000 2.127 38 R HA -0.130 4.210 4.340 -0.000 0.000 0.228 38 R C 2.250 178.570 176.300 0.034 0.000 1.125 38 R CA 1.001 57.108 56.100 0.013 0.000 0.904 38 R CB -1.372 28.927 30.300 -0.002 0.000 0.831 38 R HN 0.232 nan 8.270 nan 0.000 0.431 39 L N 1.579 122.825 121.223 0.039 0.000 2.103 39 L HA -0.230 4.110 4.340 -0.000 0.000 0.215 39 L C 2.212 179.133 176.870 0.085 0.000 1.080 39 L CA 1.813 56.701 54.840 0.080 0.000 0.764 39 L CB -0.613 41.491 42.059 0.075 0.000 0.890 39 L HN 0.156 nan 8.230 nan 0.000 0.435 40 S N -0.742 114.992 115.700 0.056 0.000 2.380 40 S HA -0.293 4.177 4.470 -0.000 0.000 0.229 40 S C 1.881 176.503 174.600 0.037 0.000 1.043 40 S CA 1.675 59.902 58.200 0.045 0.000 1.038 40 S CB -0.387 62.833 63.200 0.033 0.000 0.872 40 S HN 0.553 nan 8.310 nan 0.000 0.456 41 E N 0.608 120.834 120.200 0.045 0.000 2.072 41 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 41 E C 1.866 178.500 176.600 0.057 0.000 0.982 41 E CA 1.272 57.699 56.400 0.044 0.000 0.803 41 E CB -0.345 29.381 29.700 0.043 0.000 0.755 41 E HN 0.682 nan 8.360 nan 0.000 0.453 42 H N -0.026 119.025 119.070 -0.032 0.000 2.422 42 H HA -0.027 4.529 4.556 -0.000 0.000 0.298 42 H C 1.585 176.875 175.328 -0.063 0.000 1.098 42 H CA 1.700 57.692 56.048 -0.093 0.000 1.315 42 H CB -0.117 29.560 29.762 -0.143 0.000 1.382 42 H HN 0.186 nan 8.280 nan 0.000 0.523 43 L N -0.378 120.739 121.223 -0.175 0.000 2.313 43 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 43 L C 2.172 178.969 176.870 -0.121 0.000 1.119 43 L CA 0.463 55.178 54.840 -0.207 0.000 0.809 43 L CB -0.338 41.671 42.059 -0.083 0.000 0.933 43 L HN 0.162 nan 8.230 nan 0.000 0.449 44 K N 0.556 120.921 120.400 -0.057 0.000 2.025 44 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 44 K C 2.168 178.764 176.600 -0.007 0.000 1.049 44 K CA 0.974 57.245 56.287 -0.026 0.000 0.933 44 K CB -0.567 31.933 32.500 -0.001 0.000 0.714 44 K HN 0.123 nan 8.250 nan 0.000 0.438 45 V N 1.084 121.025 119.914 0.045 0.000 2.223 45 V HA -0.198 3.922 4.120 -0.000 0.000 0.244 45 V C 0.600 176.750 176.094 0.094 0.000 1.045 45 V CA 1.544 63.917 62.300 0.122 0.000 1.000 45 V CB -0.726 31.291 31.823 0.323 0.000 0.635 45 V HN 0.284 nan 8.190 nan 0.000 0.445 46 H N 0.744 119.684 119.070 -0.217 0.000 2.982 46 H HA 0.283 4.839 4.556 -0.000 0.000 0.261 46 H C 1.067 176.247 175.328 -0.246 0.000 1.603 46 H CA -0.477 55.427 56.048 -0.240 0.000 1.398 46 H CB -0.266 29.301 29.762 -0.326 0.000 1.693 46 H HN 0.350 nan 8.280 nan 0.000 0.535 47 K N 1.592 121.941 120.400 -0.085 0.000 2.026 47 K HA -0.183 4.136 4.320 -0.000 0.000 0.208 47 K C 1.527 178.018 176.600 -0.181 0.000 1.048 47 K CA 1.347 57.568 56.287 -0.110 0.000 0.929 47 K CB 0.135 32.589 32.500 -0.077 0.000 0.713 47 K HN 0.278 nan 8.250 nan 0.000 0.439 48 K N 1.589 121.875 120.400 -0.190 0.000 2.049 48 K HA -0.215 4.105 4.320 -0.000 0.000 0.219 48 K C 0.672 176.960 176.600 -0.519 0.000 1.056 48 K CA 1.697 57.797 56.287 -0.312 0.000 0.946 48 K CB -0.676 31.724 32.500 -0.166 0.000 0.723 48 K HN 0.230 nan 8.250 nan 0.000 0.453 49 D N -0.056 120.211 120.400 -0.221 0.000 2.581 49 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 49 D C 0.626 176.866 176.300 -0.100 0.000 1.145 49 D CA 0.518 54.460 54.000 -0.097 0.000 0.866 49 D CB 0.426 41.222 40.800 -0.007 0.000 1.151 49 D HN 0.239 nan 8.370 nan 0.000 0.500 50 H N 2.580 121.752 119.070 0.169 0.000 2.326 50 H HA 0.027 4.583 4.556 -0.000 0.000 0.272 50 H C 1.258 176.661 175.328 0.124 0.000 0.949 50 H CA 0.305 56.432 56.048 0.131 0.000 1.175 50 H CB -0.496 29.303 29.762 0.062 0.000 1.462 50 H HN 0.605 nan 8.280 nan 0.000 0.514 51 H N 0.567 119.767 119.070 0.218 0.000 2.539 51 H HA -0.087 4.469 4.556 -0.000 0.000 0.295 51 H C 1.536 176.932 175.328 0.113 0.000 1.092 51 H CA 1.500 57.628 56.048 0.134 0.000 1.185 51 H CB 0.225 30.045 29.762 0.097 0.000 1.343 51 H HN 0.133 nan 8.280 nan 0.000 0.577 52 S N -2.331 113.505 115.700 0.226 0.000 2.641 52 S HA -0.047 4.423 4.470 -0.000 0.000 0.239 52 S C 1.783 176.489 174.600 0.176 0.000 1.081 52 S CA -0.030 58.277 58.200 0.177 0.000 0.904 52 S CB 0.011 63.333 63.200 0.203 0.000 0.803 52 S HN 0.658 nan 8.310 nan 0.000 0.510 53 H N 2.296 121.420 119.070 0.090 0.000 2.407 53 H HA -0.242 4.314 4.556 -0.000 0.000 0.293 53 H C 2.339 177.688 175.328 0.035 0.000 1.122 53 H CA 1.962 58.048 56.048 0.064 0.000 1.232 53 H CB 0.025 29.840 29.762 0.088 0.000 1.361 53 H HN 0.238 nan 8.280 nan 0.000 0.498 54 R N 0.160 120.643 120.500 -0.028 0.000 2.109 54 R HA -0.123 4.217 4.340 -0.000 0.000 0.227 54 R C 2.782 179.041 176.300 -0.068 0.000 1.132 54 R CA 1.905 57.935 56.100 -0.116 0.000 0.907 54 R CB -1.069 29.191 30.300 -0.067 0.000 0.825 54 R HN 0.385 nan 8.270 nan 0.000 0.432 55 G N 1.360 110.156 108.800 -0.008 0.000 2.681 55 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.224 55 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.224 55 G C 1.424 176.322 174.900 -0.004 0.000 1.100 55 G CA 1.323 46.424 45.100 0.001 0.000 0.743 55 G HN 0.408 nan 8.290 nan 0.000 0.612 56 L N -0.715 120.511 121.223 0.005 0.000 1.988 56 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 56 L C 2.801 179.655 176.870 -0.026 0.000 1.071 56 L CA 0.999 55.849 54.840 0.015 0.000 0.744 56 L CB -0.283 41.826 42.059 0.083 0.000 0.893 56 L HN 0.177 nan 8.230 nan 0.000 0.433 57 L N -0.281 120.888 121.223 -0.089 0.000 2.010 57 L HA -0.346 3.994 4.340 -0.000 0.000 0.219 57 L C 2.579 179.417 176.870 -0.054 0.000 1.077 57 L CA 2.329 57.112 54.840 -0.094 0.000 0.773 57 L CB -0.887 41.083 42.059 -0.149 0.000 0.892 57 L HN 0.312 nan 8.230 nan 0.000 0.436 58 M N -2.232 117.336 119.600 -0.052 0.000 2.082 58 M HA -0.300 4.180 4.480 -0.000 0.000 0.258 58 M C 2.278 178.562 176.300 -0.025 0.000 1.071 58 M CA 1.647 56.926 55.300 -0.035 0.000 1.103 58 M CB -0.535 32.047 32.600 -0.030 0.000 1.307 58 M HN 0.241 nan 8.290 nan 0.000 0.409 59 M N 0.276 119.864 119.600 -0.020 0.000 3.023 59 M HA -0.248 4.232 4.480 -0.000 0.000 0.274 59 M C 2.300 178.591 176.300 -0.016 0.000 1.053 59 M CA 1.920 57.211 55.300 -0.015 0.000 1.063 59 M CB -1.667 30.930 32.600 -0.005 0.000 1.223 59 M HN 0.192 nan 8.290 nan 0.000 0.530 60 V N 0.442 120.350 119.914 -0.011 0.000 2.233 60 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 60 V C 2.649 178.738 176.094 -0.009 0.000 1.063 60 V CA 2.468 64.763 62.300 -0.008 0.000 1.032 60 V CB -2.203 29.619 31.823 -0.002 0.000 0.645 60 V HN 0.749 nan 8.190 nan 0.000 0.446 61 G N -0.848 107.943 108.800 -0.014 0.000 2.719 61 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.219 61 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.219 61 G C 1.469 176.365 174.900 -0.006 0.000 1.234 61 G CA 1.663 46.756 45.100 -0.011 0.000 0.788 61 G HN 0.529 nan 8.290 nan 0.000 0.619 62 Q N 0.321 120.113 119.800 -0.013 0.000 2.045 62 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 62 Q C 2.539 178.534 176.000 -0.009 0.000 0.991 62 Q CA 2.296 58.091 55.803 -0.014 0.000 0.851 62 Q CB -0.489 28.236 28.738 -0.022 0.000 0.911 62 Q HN 0.579 nan 8.270 nan 0.000 0.418 63 R N 0.027 120.519 120.500 -0.014 0.000 2.113 63 R HA -0.240 4.100 4.340 -0.000 0.000 0.231 63 R C 2.411 178.714 176.300 0.005 0.000 1.129 63 R CA 2.328 58.420 56.100 -0.014 0.000 0.915 63 R CB -0.516 29.771 30.300 -0.022 0.000 0.837 63 R HN 0.488 nan 8.270 nan 0.000 0.430 64 R N 0.222 120.728 120.500 0.011 0.000 2.170 64 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 64 R C 2.088 178.417 176.300 0.048 0.000 1.145 64 R CA 1.754 57.872 56.100 0.030 0.000 0.984 64 R CB -0.427 29.889 30.300 0.026 0.000 0.869 64 R HN 0.264 nan 8.270 nan 0.000 0.455 65 R N 1.062 121.584 120.500 0.037 0.000 2.070 65 R HA 0.044 4.384 4.340 -0.000 0.000 0.227 65 R C 2.544 178.895 176.300 0.085 0.000 1.147 65 R CA 1.781 57.911 56.100 0.050 0.000 0.924 65 R CB -0.614 29.701 30.300 0.024 0.000 0.827 65 R HN 0.125 nan 8.270 nan 0.000 0.431 66 L N 0.937 122.196 121.223 0.061 0.000 2.034 66 L HA -0.313 4.027 4.340 -0.000 0.000 0.217 66 L C 2.513 179.488 176.870 0.174 0.000 1.077 66 L CA 1.519 56.414 54.840 0.092 0.000 0.769 66 L CB -0.863 41.215 42.059 0.031 0.000 0.890 66 L HN 0.270 nan 8.230 nan 0.000 0.435 67 L N -0.450 120.845 121.223 0.120 0.000 1.990 67 L HA -0.289 4.051 4.340 -0.000 0.000 0.213 67 L C 2.892 179.904 176.870 0.236 0.000 1.072 67 L CA 1.687 56.616 54.840 0.148 0.000 0.755 67 L CB -0.524 41.591 42.059 0.093 0.000 0.889 67 L HN 0.263 nan 8.230 nan 0.000 0.432 68 R N -1.133 119.479 120.500 0.186 0.000 2.127 68 R HA -0.259 4.081 4.340 -0.000 0.000 0.238 68 R C 2.364 178.753 176.300 0.148 0.000 1.134 68 R CA 1.714 57.904 56.100 0.151 0.000 0.975 68 R CB -0.392 29.972 30.300 0.106 0.000 0.865 68 R HN 0.384 nan 8.270 nan 0.000 0.447 69 Y N 0.397 120.734 120.300 0.062 0.000 2.109 69 Y HA -0.226 4.324 4.550 0.000 0.000 0.285 69 Y C 1.974 177.913 175.900 0.065 0.000 1.131 69 Y CA 1.472 59.601 58.100 0.048 0.000 1.121 69 Y CB -0.541 37.941 38.460 0.038 0.000 0.987 69 Y HN 0.041 nan 8.280 nan 0.000 0.495 70 L N 1.034 122.341 121.223 0.141 0.000 2.021 70 L HA -0.290 4.050 4.340 -0.000 0.000 0.215 70 L C 2.349 179.228 176.870 0.015 0.000 1.074 70 L CA 2.309 57.186 54.840 0.061 0.000 0.760 70 L CB -1.421 40.774 42.059 0.227 0.000 0.889 70 L HN 0.491 nan 8.230 nan 0.000 0.433 71 Q N 0.802 120.676 119.800 0.123 0.000 1.900 71 Q HA -0.303 4.037 4.340 -0.000 0.000 0.219 71 Q C 2.326 178.214 176.000 -0.186 0.000 1.012 71 Q CA 2.573 58.293 55.803 -0.138 0.000 0.876 71 Q CB -0.713 27.845 28.738 -0.299 0.000 0.952 71 Q HN 0.583 nan 8.270 nan 0.000 0.419 72 R N -0.052 120.343 120.500 -0.175 0.000 2.244 72 R HA -0.186 4.154 4.340 -0.000 0.000 0.252 72 R C 1.537 177.713 176.300 -0.206 0.000 1.177 72 R CA 1.844 57.841 56.100 -0.171 0.000 1.004 72 R CB 0.039 30.257 30.300 -0.136 0.000 0.873 72 R HN 0.262 nan 8.270 nan 0.000 0.469 73 E N -0.546 119.479 120.200 -0.291 0.000 2.201 73 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 73 E C -0.012 176.503 176.600 -0.141 0.000 0.957 73 E CA 0.544 56.773 56.400 -0.285 0.000 0.858 73 E CB 0.416 29.789 29.700 -0.545 0.000 0.816 73 E HN 0.307 nan 8.360 nan 0.000 0.475 74 D N -0.308 120.038 120.400 -0.090 0.000 3.118 74 D HA 0.058 4.698 4.640 -0.000 0.000 0.259 74 D C -2.044 174.268 176.300 0.019 0.000 1.292 74 D CA -1.358 52.628 54.000 -0.023 0.000 0.784 74 D CB 0.888 41.694 40.800 0.010 0.000 1.413 74 D HN -0.206 nan 8.370 nan 0.000 0.583 75 P HA -0.276 nan 4.420 nan 0.000 0.222 75 P C 1.143 178.496 177.300 0.088 0.000 1.155 75 P CA 1.339 64.418 63.100 -0.035 0.000 0.890 75 P CB 0.754 32.399 31.700 -0.091 0.000 0.790 76 E N -0.013 120.224 120.200 0.063 0.000 2.000 76 E HA -0.152 4.198 4.350 -0.000 0.000 0.199 76 E C 2.354 179.020 176.600 0.111 0.000 1.011 76 E CA 1.197 57.643 56.400 0.076 0.000 0.836 76 E CB -0.867 28.860 29.700 0.047 0.000 0.778 76 E HN 0.144 nan 8.360 nan 0.000 0.462 77 R N -0.626 119.931 120.500 0.096 0.000 2.165 77 R HA -0.271 4.069 4.340 -0.000 0.000 0.254 77 R C 2.467 178.843 176.300 0.127 0.000 1.153 77 R CA 1.899 58.057 56.100 0.098 0.000 0.971 77 R CB -0.875 29.480 30.300 0.092 0.000 0.878 77 R HN 0.357 nan 8.270 nan 0.000 0.449 78 Y N 1.599 121.911 120.300 0.020 0.000 2.014 78 Y HA -0.337 4.213 4.550 -0.000 0.000 0.270 78 Y C 2.497 178.414 175.900 0.028 0.000 1.145 78 Y CA 1.899 60.012 58.100 0.022 0.000 1.106 78 Y CB -0.298 38.164 38.460 0.003 0.000 0.968 78 Y HN -0.088 nan 8.280 nan 0.000 0.484 79 R N 0.608 121.345 120.500 0.396 0.000 2.143 79 R HA -0.309 4.031 4.340 -0.000 0.000 0.239 79 R C 2.567 178.891 176.300 0.040 0.000 1.126 79 R CA 1.753 57.981 56.100 0.214 0.000 0.927 79 R CB -1.242 29.179 30.300 0.203 0.000 0.860 79 R HN 0.572 nan 8.270 nan 0.000 0.433 80 A N 1.399 124.254 122.820 0.058 0.000 1.882 80 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 80 A C 2.220 179.811 177.584 0.011 0.000 1.253 80 A CA 2.078 54.134 52.037 0.032 0.000 0.664 80 A CB -0.930 18.095 19.000 0.042 0.000 0.838 80 A HN 0.412 nan 8.150 nan 0.000 0.460 81 L N -0.898 120.324 121.223 -0.000 0.000 2.027 81 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 81 L C 2.393 179.220 176.870 -0.072 0.000 1.074 81 L CA 1.253 56.097 54.840 0.006 0.000 0.745 81 L CB -0.252 41.807 42.059 0.001 0.000 0.898 81 L HN 0.388 nan 8.230 nan 0.000 0.433 82 I N 0.526 120.959 120.570 -0.228 0.000 2.052 82 I HA -0.338 3.832 4.170 -0.000 0.000 0.235 82 I C 2.584 178.642 176.117 -0.098 0.000 1.046 82 I CA 1.846 62.987 61.300 -0.265 0.000 1.308 82 I CB -1.620 36.094 38.000 -0.478 0.000 1.031 82 I HN 0.515 nan 8.210 nan 0.000 0.395 83 E N 1.775 121.941 120.200 -0.056 0.000 2.352 83 E HA -0.266 4.084 4.350 -0.000 0.000 0.203 83 E C 1.663 178.264 176.600 0.000 0.000 1.024 83 E CA 1.411 57.806 56.400 -0.009 0.000 0.842 83 E CB 0.010 29.717 29.700 0.011 0.000 0.753 83 E HN 0.519 nan 8.360 nan 0.000 0.508 84 K N -0.459 119.946 120.400 0.008 0.000 2.780 84 K HA -0.043 4.277 4.320 -0.000 0.000 0.169 84 K C 2.185 178.814 176.600 0.048 0.000 1.121 84 K CA 0.664 56.971 56.287 0.034 0.000 1.272 84 K CB -0.198 32.345 32.500 0.072 0.000 1.772 84 K HN 0.025 nan 8.250 nan 0.000 0.475 85 L N -0.246 121.037 121.223 0.100 0.000 2.186 85 L HA -0.115 4.225 4.340 -0.000 0.000 0.221 85 L C 0.908 177.797 176.870 0.032 0.000 1.087 85 L CA 1.821 56.711 54.840 0.083 0.000 0.794 85 L CB -2.136 39.968 42.059 0.075 0.000 0.893 85 L HN 0.670 nan 8.230 nan 0.000 0.442 86 G N -0.724 108.083 108.800 0.011 0.000 3.199 86 G HA2 0.173 4.133 3.960 -0.000 0.000 0.680 86 G HA3 0.173 4.133 3.960 -0.000 0.000 0.680 86 G C -0.740 174.154 174.900 -0.010 0.000 1.197 86 G CA -0.312 44.788 45.100 0.001 0.000 1.143 86 G HN 0.382 nan 8.290 nan 0.000 0.492 87 I N 1.233 121.792 120.570 -0.018 0.000 3.229 87 I HA 0.775 4.945 4.170 -0.000 0.000 0.313 87 I C 0.116 176.233 176.117 0.000 0.000 1.317 87 I CA -1.343 59.948 61.300 -0.015 0.000 0.940 87 I CB 2.202 40.179 38.000 -0.039 0.000 1.315 87 I HN 0.822 nan 8.210 nan 0.000 0.484 88 R N 1.904 122.416 120.500 0.019 0.000 1.331 88 R HA -0.013 4.327 4.340 -0.000 0.000 0.415 88 R C -0.895 175.424 176.300 0.033 0.000 1.317 88 R CA 0.990 57.114 56.100 0.041 0.000 1.070 88 R CB -1.315 29.026 30.300 0.070 0.000 3.226 88 R HN 1.431 nan 8.270 nan 0.000 0.497 89 G N 0.000 108.818 108.800 0.031 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 45.115 45.100 0.025 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925