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 2fu2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSEKEILDAL SKVYSEQVIQ ADDYFRQAIF ELASQLEKEG XSSLLATKID DATA SEQUENCE SLINQYILTH QFDAPKSIFD LSRLVKTK 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 0.000 2 P C 0.000 177.301 177.300 0.001 0.000 0.000 2 P CA 0.000 63.102 63.100 0.004 0.000 0.000 2 P CB 0.000 31.704 31.700 0.006 0.000 0.000 3 S N -0.282 115.418 115.700 -0.001 0.000 2.669 3 S HA 0.311 4.783 4.470 0.002 0.000 0.270 3 S C 1.176 175.772 174.600 -0.007 0.000 1.225 3 S CA -0.271 57.926 58.200 -0.004 0.000 0.991 3 S CB 2.064 65.261 63.200 -0.004 0.000 0.987 3 S HN 0.281 nan 8.310 nan 0.000 0.552 4 E N 1.036 121.230 120.200 -0.010 0.000 2.085 4 E HA -0.175 4.176 4.350 0.002 0.000 0.194 4 E C 1.879 178.468 176.600 -0.018 0.000 0.994 4 E CA 1.408 57.799 56.400 -0.015 0.000 0.801 4 E CB -0.190 29.500 29.700 -0.018 0.000 0.743 4 E HN 0.659 nan 8.360 nan 0.000 0.453 5 K N 0.857 121.248 120.400 -0.015 0.000 2.097 5 K HA -0.141 4.180 4.320 0.002 0.000 0.205 5 K C 2.017 178.609 176.600 -0.012 0.000 1.050 5 K CA 1.202 57.480 56.287 -0.015 0.000 0.938 5 K CB 0.012 32.505 32.500 -0.012 0.000 0.718 5 K HN 0.117 nan 8.250 nan 0.000 0.442 6 E N 0.614 120.809 120.200 -0.008 0.000 2.072 6 E HA -0.133 4.219 4.350 0.002 0.000 0.191 6 E C 1.962 178.559 176.600 -0.006 0.000 0.985 6 E CA 0.980 57.378 56.400 -0.004 0.000 0.801 6 E CB -0.058 29.642 29.700 -0.001 0.000 0.750 6 E HN 0.280 nan 8.360 nan 0.000 0.452 7 I N 0.709 121.274 120.570 -0.009 0.000 2.252 7 I HA -0.221 3.951 4.170 0.002 0.000 0.245 7 I C 2.435 178.540 176.117 -0.020 0.000 1.102 7 I CA 0.444 61.737 61.300 -0.011 0.000 1.385 7 I CB -0.157 37.836 38.000 -0.012 0.000 1.064 7 I HN 0.136 nan 8.210 nan 0.000 0.414 8 L N 1.112 122.320 121.223 -0.026 0.000 2.017 8 L HA -0.227 4.114 4.340 0.002 0.000 0.208 8 L C 1.946 178.799 176.870 -0.028 0.000 1.073 8 L CA 2.049 56.867 54.840 -0.037 0.000 0.745 8 L CB -0.788 41.246 42.059 -0.042 0.000 0.894 8 L HN 0.151 nan 8.230 nan 0.000 0.432 9 D N -0.080 120.310 120.400 -0.017 0.000 2.097 9 D HA -0.164 4.477 4.640 0.002 0.000 0.195 9 D C 2.240 178.539 176.300 -0.001 0.000 0.989 9 D CA 1.588 55.584 54.000 -0.008 0.000 0.827 9 D CB -0.370 40.428 40.800 -0.003 0.000 0.966 9 D HN 0.473 nan 8.370 nan 0.000 0.456 10 A N 0.826 123.644 122.820 -0.003 0.000 1.892 10 A HA -0.199 4.122 4.320 0.002 0.000 0.218 10 A C 2.407 179.987 177.584 -0.006 0.000 1.188 10 A CA 1.292 53.327 52.037 -0.003 0.000 0.631 10 A CB -0.990 18.008 19.000 -0.003 0.000 0.822 10 A HN 0.242 nan 8.150 nan 0.000 0.447 11 L N -0.427 120.790 121.223 -0.011 0.000 2.081 11 L HA -0.215 4.126 4.340 0.002 0.000 0.212 11 L C 2.845 179.734 176.870 0.032 0.000 1.080 11 L CA 1.660 56.497 54.840 -0.005 0.000 0.754 11 L CB -0.354 41.688 42.059 -0.028 0.000 0.893 11 L HN 0.344 nan 8.230 nan 0.000 0.433 12 S N -0.917 114.797 115.700 0.024 0.000 2.387 12 S HA -0.163 4.308 4.470 0.002 0.000 0.226 12 S C 1.953 176.619 174.600 0.111 0.000 1.026 12 S CA 0.917 59.157 58.200 0.067 0.000 0.972 12 S CB -0.081 63.135 63.200 0.027 0.000 0.814 12 S HN 0.300 nan 8.310 nan 0.000 0.477 13 K N 1.187 121.618 120.400 0.051 0.000 2.032 13 K HA -0.099 4.222 4.320 0.002 0.000 0.209 13 K C 1.983 178.589 176.600 0.009 0.000 1.048 13 K CA 1.379 57.683 56.287 0.028 0.000 0.927 13 K CB -0.323 32.182 32.500 0.008 0.000 0.712 13 K HN 0.158 nan 8.250 nan 0.000 0.441 14 V N 0.740 120.648 119.914 -0.008 0.000 2.255 14 V HA -0.287 3.834 4.120 0.002 0.000 0.247 14 V C 2.123 178.199 176.094 -0.030 0.000 1.051 14 V CA 2.115 64.374 62.300 -0.067 0.000 1.018 14 V CB -0.709 31.050 31.823 -0.106 0.000 0.641 14 V HN 0.393 nan 8.190 nan 0.000 0.445 15 Y N 2.238 122.499 120.300 -0.065 0.000 2.102 15 Y HA -0.348 4.203 4.550 0.002 0.000 0.280 15 Y C 2.773 178.656 175.900 -0.028 0.000 1.178 15 Y CA 2.203 60.287 58.100 -0.028 0.000 1.146 15 Y CB -0.459 38.013 38.460 0.020 0.000 0.968 15 Y HN 0.396 nan 8.280 nan 0.000 0.504 16 S N -0.323 115.388 115.700 0.019 0.000 2.537 16 S HA -0.091 4.380 4.470 0.002 0.000 0.240 16 S C 0.480 175.008 174.600 -0.120 0.000 0.981 16 S CA 0.351 58.510 58.200 -0.069 0.000 0.948 16 S CB -0.485 62.735 63.200 0.034 0.000 0.759 16 S HN 0.383 nan 8.310 nan 0.000 0.531 17 E N 1.786 121.907 120.200 -0.132 0.000 2.344 17 E HA 0.122 4.473 4.350 0.002 0.000 0.270 17 E C 0.849 177.371 176.600 -0.129 0.000 1.021 17 E CA -0.014 56.313 56.400 -0.122 0.000 0.887 17 E CB 0.627 30.236 29.700 -0.152 0.000 0.997 17 E HN 0.532 nan 8.360 nan 0.000 0.429 18 Q N 1.252 120.998 119.800 -0.091 0.000 2.112 18 Q HA -0.204 4.137 4.340 0.002 0.000 0.206 18 Q C 1.939 177.903 176.000 -0.061 0.000 0.987 18 Q CA 2.142 57.902 55.803 -0.072 0.000 0.858 18 Q CB -0.113 28.598 28.738 -0.045 0.000 0.905 18 Q HN 0.579 nan 8.270 nan 0.000 0.420 19 V N -2.032 117.845 119.914 -0.060 0.000 2.626 19 V HA -0.180 3.942 4.120 0.002 0.000 0.252 19 V C 1.908 177.989 176.094 -0.022 0.000 1.067 19 V CA 1.257 63.538 62.300 -0.031 0.000 1.081 19 V CB -0.516 31.285 31.823 -0.037 0.000 0.686 19 V HN 0.256 nan 8.190 nan 0.000 0.468 20 I N -0.093 120.417 120.570 -0.101 0.000 2.333 20 I HA -0.080 4.092 4.170 0.002 0.000 0.246 20 I C 2.869 178.948 176.117 -0.064 0.000 1.106 20 I CA 1.222 62.472 61.300 -0.083 0.000 1.411 20 I CB -1.119 36.773 38.000 -0.180 0.000 1.082 20 I HN 0.367 nan 8.210 nan 0.000 0.420 21 Q N 0.830 120.546 119.800 -0.140 0.000 2.181 21 Q HA -0.113 4.228 4.340 0.002 0.000 0.205 21 Q C 2.198 178.164 176.000 -0.057 0.000 0.980 21 Q CA 1.634 57.345 55.803 -0.154 0.000 0.862 21 Q CB -0.282 28.345 28.738 -0.186 0.000 0.905 21 Q HN 0.509 nan 8.270 nan 0.000 0.429 22 A N 0.665 123.476 122.820 -0.015 0.000 2.239 22 A HA -0.068 4.253 4.320 0.002 0.000 0.209 22 A C 0.537 178.165 177.584 0.073 0.000 1.171 22 A CA 0.389 52.440 52.037 0.023 0.000 0.768 22 A CB 0.119 19.137 19.000 0.029 0.000 0.790 22 A HN 0.107 nan 8.150 nan 0.000 0.478 23 D N -0.485 119.983 120.400 0.112 0.000 2.469 23 D HA 0.187 4.828 4.640 0.002 0.000 0.251 23 D C -0.644 175.764 176.300 0.179 0.000 1.173 23 D CA -0.391 53.728 54.000 0.199 0.000 0.882 23 D CB 0.947 41.971 40.800 0.374 0.000 1.129 23 D HN -0.004 nan 8.370 nan 0.000 0.549 24 D N 2.088 122.566 120.400 0.130 0.000 2.178 24 D HA -0.196 4.445 4.640 0.002 0.000 0.201 24 D C 1.417 177.781 176.300 0.106 0.000 0.980 24 D CA 0.972 55.028 54.000 0.093 0.000 0.842 24 D CB -0.011 40.831 40.800 0.070 0.000 0.948 24 D HN 0.589 nan 8.370 nan 0.000 0.472 25 Y N 0.362 120.662 120.300 -0.001 0.000 2.153 25 Y HA -0.169 4.383 4.550 0.003 0.000 0.289 25 Y C 1.998 177.833 175.900 -0.107 0.000 1.127 25 Y CA 1.374 59.408 58.100 -0.111 0.000 1.131 25 Y CB -0.571 37.734 38.460 -0.258 0.000 0.995 25 Y HN -0.188 nan 8.280 nan 0.000 0.505 26 F N 0.454 120.388 119.950 -0.026 0.000 2.146 26 F HA -0.098 4.429 4.527 0.000 0.000 0.298 26 F C 2.767 178.522 175.800 -0.076 0.000 1.096 26 F CA 1.773 59.712 58.000 -0.100 0.000 1.275 26 F CB -0.735 38.360 39.000 0.158 0.000 1.008 26 F HN -0.042 nan 8.300 nan 0.000 0.480 27 R N 0.519 121.109 120.500 0.150 0.000 2.083 27 R HA -0.245 4.097 4.340 0.002 0.000 0.237 27 R C 2.291 178.717 176.300 0.209 0.000 1.137 27 R CA 2.069 58.242 56.100 0.122 0.000 0.951 27 R CB -0.498 29.819 30.300 0.029 0.000 0.851 27 R HN 0.395 nan 8.270 nan 0.000 0.434 28 Q N -0.410 119.454 119.800 0.107 0.000 2.046 28 Q HA -0.128 4.214 4.340 0.002 0.000 0.200 28 Q C 1.975 178.049 176.000 0.124 0.000 0.975 28 Q CA 1.544 57.437 55.803 0.150 0.000 0.836 28 Q CB -0.132 28.642 28.738 0.060 0.000 0.896 28 Q HN 0.423 nan 8.270 nan 0.000 0.428 29 A N 1.456 124.219 122.820 -0.095 0.000 1.869 29 A HA -0.237 4.084 4.320 0.002 0.000 0.218 29 A C 1.990 179.563 177.584 -0.018 0.000 1.203 29 A CA 1.778 53.723 52.037 -0.153 0.000 0.638 29 A CB -0.916 17.817 19.000 -0.445 0.000 0.831 29 A HN 0.504 nan 8.150 nan 0.000 0.450 30 I N -1.338 119.267 120.570 0.059 0.000 2.208 30 I HA -0.216 3.955 4.170 0.002 0.000 0.245 30 I C 2.388 178.547 176.117 0.070 0.000 1.097 30 I CA 1.554 62.908 61.300 0.090 0.000 1.363 30 I CB -1.516 36.581 38.000 0.162 0.000 1.051 30 I HN 0.501 nan 8.210 nan 0.000 0.413 31 F N 2.205 122.167 119.950 0.020 0.000 2.171 31 F HA -0.198 4.333 4.527 0.006 0.000 0.300 31 F C 2.430 178.174 175.800 -0.094 0.000 1.090 31 F CA 1.730 59.671 58.000 -0.098 0.000 1.293 31 F CB -0.273 38.716 39.000 -0.018 0.000 1.013 31 F HN 0.128 nan 8.300 nan 0.000 0.486 32 E N 0.413 120.466 120.200 -0.246 0.000 2.072 32 E HA -0.135 4.216 4.350 0.002 0.000 0.190 32 E C 2.366 178.806 176.600 -0.267 0.000 0.982 32 E CA 1.274 57.480 56.400 -0.323 0.000 0.803 32 E CB -0.263 29.379 29.700 -0.096 0.000 0.755 32 E HN 0.449 nan 8.360 nan 0.000 0.453 33 L N 0.777 121.900 121.223 -0.166 0.000 2.017 33 L HA -0.191 4.150 4.340 0.002 0.000 0.208 33 L C 2.673 179.445 176.870 -0.163 0.000 1.073 33 L CA 1.170 55.934 54.840 -0.126 0.000 0.745 33 L CB -0.609 41.408 42.059 -0.069 0.000 0.894 33 L HN 0.133 nan 8.230 nan 0.000 0.432 34 A N -0.318 122.384 122.820 -0.198 0.000 1.940 34 A HA -0.193 4.128 4.320 0.002 0.000 0.219 34 A C 2.494 179.921 177.584 -0.261 0.000 1.176 34 A CA 2.139 54.053 52.037 -0.205 0.000 0.631 34 A CB -0.594 18.279 19.000 -0.211 0.000 0.814 34 A HN 0.431 nan 8.150 nan 0.000 0.446 35 S N -0.647 114.807 115.700 -0.410 0.000 2.383 35 S HA -0.201 4.271 4.470 0.002 0.000 0.227 35 S C 2.071 176.534 174.600 -0.228 0.000 1.026 35 S CA 1.328 59.302 58.200 -0.377 0.000 0.981 35 S CB -0.304 62.559 63.200 -0.563 0.000 0.818 35 S HN 0.762 nan 8.310 nan 0.000 0.472 36 Q N 0.892 120.573 119.800 -0.199 0.000 2.079 36 Q HA -0.039 4.302 4.340 0.002 0.000 0.200 36 Q C 2.171 178.111 176.000 -0.100 0.000 0.974 36 Q CA 0.947 56.674 55.803 -0.128 0.000 0.840 36 Q CB -0.211 28.464 28.738 -0.105 0.000 0.898 36 Q HN 0.478 nan 8.270 nan 0.000 0.430 37 L N 0.656 121.817 121.223 -0.102 0.000 1.970 37 L HA -0.241 4.100 4.340 0.002 0.000 0.212 37 L C 2.511 179.336 176.870 -0.075 0.000 1.071 37 L CA 2.073 56.866 54.840 -0.078 0.000 0.751 37 L CB -0.425 41.588 42.059 -0.077 0.000 0.889 37 L HN 0.433 nan 8.230 nan 0.000 0.432 38 E N -0.106 120.037 120.200 -0.094 0.000 2.086 38 E HA -0.332 4.020 4.350 0.002 0.000 0.200 38 E C 2.205 178.765 176.600 -0.067 0.000 1.012 38 E CA 2.041 58.393 56.400 -0.080 0.000 0.812 38 E CB -0.024 29.617 29.700 -0.098 0.000 0.743 38 E HN 0.335 nan 8.360 nan 0.000 0.453 39 K N 0.326 120.680 120.400 -0.077 0.000 1.975 39 K HA -0.167 4.154 4.320 0.002 0.000 0.210 39 K C 1.798 178.369 176.600 -0.047 0.000 1.041 39 K CA 1.738 57.989 56.287 -0.061 0.000 0.942 39 K CB -0.065 32.395 32.500 -0.068 0.000 0.729 39 K HN 0.061 nan 8.250 nan 0.000 0.439 40 E N -0.251 119.919 120.200 -0.049 0.000 2.442 40 E HA 0.113 4.464 4.350 0.002 0.000 0.195 40 E C 0.372 176.952 176.600 -0.033 0.000 1.030 40 E CA 0.223 56.601 56.400 -0.037 0.000 0.869 40 E CB 0.525 30.203 29.700 -0.036 0.000 0.857 40 E HN 0.600 nan 8.360 nan 0.000 0.505 44 S N 0.028 115.726 115.700 -0.002 0.000 2.380 44 S HA -0.180 4.291 4.470 0.002 0.000 0.229 44 S C 1.765 176.366 174.600 0.002 0.000 1.050 44 S CA 2.141 60.342 58.200 0.002 0.000 1.100 44 S CB -0.817 62.385 63.200 0.002 0.000 0.984 44 S HN 0.809 nan 8.310 nan 0.000 0.434 45 L N 1.109 122.332 121.223 0.000 0.000 1.990 45 L HA -0.073 4.268 4.340 0.002 0.000 0.213 45 L C 2.255 179.125 176.870 -0.000 0.000 1.072 45 L CA 1.898 56.739 54.840 0.001 0.000 0.755 45 L CB -0.886 41.172 42.059 -0.003 0.000 0.889 45 L HN 0.466 nan 8.230 nan 0.000 0.432 46 L N -0.631 120.588 121.223 -0.006 0.000 2.093 46 L HA -0.069 4.272 4.340 0.002 0.000 0.208 46 L C 2.479 179.346 176.870 -0.005 0.000 1.085 46 L CA 1.981 56.814 54.840 -0.011 0.000 0.755 46 L CB -1.126 40.920 42.059 -0.022 0.000 0.904 46 L HN 0.274 nan 8.230 nan 0.000 0.435 47 A N -1.451 121.369 122.820 -0.001 0.000 1.883 47 A HA -0.242 4.079 4.320 0.002 0.000 0.217 47 A C 2.297 179.889 177.584 0.013 0.000 1.186 47 A CA 2.474 54.515 52.037 0.005 0.000 0.624 47 A CB -1.292 17.712 19.000 0.007 0.000 0.822 47 A HN 0.494 nan 8.150 nan 0.000 0.444 48 T N -0.039 114.523 114.554 0.014 0.000 2.684 48 T HA -0.148 4.204 4.350 0.002 0.000 0.267 48 T C 1.926 176.642 174.700 0.026 0.000 1.036 48 T CA 1.845 63.958 62.100 0.021 0.000 1.148 48 T CB -0.229 68.650 68.868 0.018 0.000 0.863 48 T HN 0.588 nan 8.240 nan 0.000 0.436 49 K N 0.490 120.902 120.400 0.020 0.000 2.026 49 K HA 0.019 4.340 4.320 0.002 0.000 0.208 49 K C 2.219 178.837 176.600 0.031 0.000 1.048 49 K CA 1.207 57.509 56.287 0.024 0.000 0.929 49 K CB -0.334 32.173 32.500 0.011 0.000 0.713 49 K HN 0.310 nan 8.250 nan 0.000 0.439 50 I N 1.327 121.909 120.570 0.020 0.000 2.179 50 I HA -0.267 3.905 4.170 0.002 0.000 0.242 50 I C 2.211 178.351 176.117 0.039 0.000 1.088 50 I CA 1.271 62.585 61.300 0.023 0.000 1.357 50 I CB -0.316 37.688 38.000 0.006 0.000 1.051 50 I HN 0.153 nan 8.210 nan 0.000 0.409 51 D N 0.689 121.111 120.400 0.037 0.000 2.126 51 D HA -0.202 4.440 4.640 0.002 0.000 0.190 51 D C 2.270 178.608 176.300 0.064 0.000 1.001 51 D CA 1.914 55.942 54.000 0.047 0.000 0.841 51 D CB 0.016 40.841 40.800 0.043 0.000 0.949 51 D HN 0.157 nan 8.370 nan 0.000 0.446 52 S N -0.640 115.100 115.700 0.066 0.000 2.370 52 S HA -0.154 4.317 4.470 0.002 0.000 0.226 52 S C 1.796 176.470 174.600 0.123 0.000 1.033 52 S CA 0.898 59.148 58.200 0.082 0.000 1.011 52 S CB -0.423 62.820 63.200 0.072 0.000 0.852 52 S HN 0.318 nan 8.310 nan 0.000 0.457 53 L N 1.736 123.039 121.223 0.132 0.000 2.046 53 L HA -0.021 4.320 4.340 0.002 0.000 0.208 53 L C 1.853 178.875 176.870 0.254 0.000 1.077 53 L CA 1.607 56.576 54.840 0.216 0.000 0.747 53 L CB -0.479 41.676 42.059 0.161 0.000 0.896 53 L HN 0.205 nan 8.230 nan 0.000 0.432 54 I N -0.072 120.578 120.570 0.133 0.000 2.286 54 I HA -0.205 3.967 4.170 0.002 0.000 0.245 54 I C 2.137 178.298 176.117 0.074 0.000 1.104 54 I CA 0.910 62.252 61.300 0.071 0.000 1.397 54 I CB -1.698 36.299 38.000 -0.005 0.000 1.072 54 I HN 0.355 nan 8.210 nan 0.000 0.417 55 N N 1.263 120.011 118.700 0.080 0.000 2.061 55 N HA -0.275 4.466 4.740 0.002 0.000 0.193 55 N C 1.830 177.377 175.510 0.062 0.000 1.030 55 N CA 1.533 54.622 53.050 0.065 0.000 0.856 55 N CB -0.613 37.919 38.487 0.074 0.000 1.023 55 N HN 0.549 nan 8.380 nan 0.000 0.424 56 Q N -0.418 119.467 119.800 0.141 0.000 2.096 56 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 56 Q C 2.061 178.180 176.000 0.198 0.000 0.982 56 Q CA 1.286 57.204 55.803 0.191 0.000 0.850 56 Q CB -0.341 28.581 28.738 0.306 0.000 0.901 56 Q HN 0.502 nan 8.270 nan 0.000 0.422 57 Y N 0.819 121.171 120.300 0.087 0.000 2.145 57 Y HA -0.218 4.333 4.550 0.003 0.000 0.286 57 Y C 1.931 177.721 175.900 -0.184 0.000 1.145 57 Y CA 2.019 59.964 58.100 -0.259 0.000 1.148 57 Y CB -0.126 37.969 38.460 -0.607 0.000 0.981 57 Y HN 0.131 nan 8.280 nan 0.000 0.507 58 I N -0.220 120.318 120.570 -0.055 0.000 2.127 58 I HA -0.361 3.810 4.170 0.002 0.000 0.241 58 I C 2.288 178.128 176.117 -0.462 0.000 1.075 58 I CA 1.513 62.664 61.300 -0.249 0.000 1.334 58 I CB -0.555 37.301 38.000 -0.241 0.000 1.040 58 I HN 0.262 nan 8.210 nan 0.000 0.405 59 L N -0.077 120.919 121.223 -0.379 0.000 2.141 59 L HA -0.173 4.168 4.340 0.002 0.000 0.209 59 L C 2.572 179.256 176.870 -0.310 0.000 1.094 59 L CA 1.374 55.966 54.840 -0.414 0.000 0.763 59 L CB -0.887 41.058 42.059 -0.190 0.000 0.908 59 L HN 0.273 nan 8.230 nan 0.000 0.437 60 T N -2.252 112.142 114.554 -0.268 0.000 2.867 60 T HA -0.126 4.225 4.350 0.002 0.000 0.268 60 T C 1.386 175.794 174.700 -0.487 0.000 1.057 60 T CA 0.968 62.879 62.100 -0.315 0.000 1.136 60 T CB -0.177 68.533 68.868 -0.263 0.000 0.874 60 T HN 0.363 nan 8.240 nan 0.000 0.466 61 H N 1.210 120.032 119.070 -0.414 0.000 2.505 61 H HA 0.178 4.736 4.556 0.002 0.000 0.289 61 H C 0.347 175.557 175.328 -0.196 0.000 1.052 61 H CA 0.020 55.870 56.048 -0.331 0.000 1.156 61 H CB 0.333 29.817 29.762 -0.464 0.000 1.507 61 H HN 0.252 nan 8.280 nan 0.000 0.548 62 Q N -0.387 119.319 119.800 -0.156 0.000 2.457 62 Q HA -0.234 4.108 4.340 0.002 0.000 0.283 62 Q C -0.005 176.130 176.000 0.225 0.000 1.234 62 Q CA 0.843 56.645 55.803 -0.001 0.000 0.877 62 Q CB -2.716 26.081 28.738 0.099 0.000 1.250 62 Q HN 0.682 nan 8.270 nan 0.000 0.481 63 F N -2.685 117.353 119.950 0.145 0.000 2.840 63 F HA -0.225 4.302 4.527 0.000 0.000 0.310 63 F C 0.529 176.509 175.800 0.302 0.000 0.688 63 F CA 1.040 59.208 58.000 0.280 0.000 1.286 63 F CB -1.243 37.907 39.000 0.250 0.000 1.612 63 F HN 0.240 nan 8.300 nan 0.000 0.335 64 D N 1.490 122.048 120.400 0.262 0.000 2.500 64 D HA 0.654 5.296 4.640 0.002 0.000 0.219 64 D C -0.165 176.216 176.300 0.134 0.000 1.137 64 D CA 0.697 54.824 54.000 0.212 0.000 0.946 64 D CB 0.245 41.138 40.800 0.155 0.000 1.022 64 D HN 0.378 nan 8.370 nan 0.000 0.518 65 A N 3.443 126.364 122.820 0.168 0.000 2.515 65 A HA 0.704 5.025 4.320 0.002 0.000 0.298 65 A C -2.671 174.958 177.584 0.076 0.000 1.059 65 A CA -1.381 50.670 52.037 0.023 0.000 0.698 65 A CB 1.165 20.042 19.000 -0.204 0.000 1.289 65 A HN 0.296 nan 8.150 nan 0.000 0.404 66 P HA 0.151 nan 4.420 nan 0.000 0.269 66 P C 0.771 178.130 177.300 0.099 0.000 1.217 66 P CA -0.242 62.873 63.100 0.026 0.000 0.783 66 P CB 0.647 32.313 31.700 -0.057 0.000 0.898 67 K N 1.450 121.932 120.400 0.137 0.000 2.074 67 K HA -0.213 4.109 4.320 0.002 0.000 0.209 67 K C 1.863 178.540 176.600 0.129 0.000 1.048 67 K CA 2.243 58.640 56.287 0.183 0.000 0.926 67 K CB -0.516 32.045 32.500 0.101 0.000 0.713 67 K HN 0.531 nan 8.250 nan 0.000 0.444 68 S N 0.602 116.320 115.700 0.031 0.000 2.400 68 S HA -0.152 4.319 4.470 0.002 0.000 0.232 68 S C 1.963 176.531 174.600 -0.053 0.000 1.025 68 S CA 1.229 59.423 58.200 -0.010 0.000 0.993 68 S CB -0.525 62.651 63.200 -0.040 0.000 0.808 68 S HN 0.309 nan 8.310 nan 0.000 0.478 69 I N 0.130 120.619 120.570 -0.136 0.000 2.202 69 I HA -0.078 4.093 4.170 0.002 0.000 0.242 69 I C 2.173 178.165 176.117 -0.208 0.000 1.091 69 I CA 1.324 62.457 61.300 -0.278 0.000 1.368 69 I CB -0.753 36.949 38.000 -0.496 0.000 1.058 69 I HN 0.240 nan 8.210 nan 0.000 0.410 70 F N 1.568 121.511 119.950 -0.012 0.000 2.186 70 F HA -0.183 4.344 4.527 -0.001 0.000 0.299 70 F C 2.263 178.069 175.800 0.011 0.000 1.090 70 F CA 1.214 59.225 58.000 0.019 0.000 1.307 70 F CB -0.738 38.283 39.000 0.036 0.000 1.019 70 F HN 0.097 nan 8.300 nan 0.000 0.489 71 D N 0.182 120.688 120.400 0.176 0.000 2.088 71 D HA -0.184 4.458 4.640 0.002 0.000 0.191 71 D C 2.335 178.670 176.300 0.058 0.000 0.992 71 D CA 1.130 55.188 54.000 0.097 0.000 0.831 71 D CB -0.918 39.918 40.800 0.061 0.000 0.973 71 D HN 0.096 nan 8.370 nan 0.000 0.447 72 L N 0.903 122.139 121.223 0.022 0.000 1.997 72 L HA -0.245 4.096 4.340 0.002 0.000 0.216 72 L C 2.329 179.210 176.870 0.018 0.000 1.074 72 L CA 2.105 56.947 54.840 0.003 0.000 0.763 72 L CB -1.267 40.772 42.059 -0.033 0.000 0.890 72 L HN -0.002 nan 8.230 nan 0.000 0.434 73 S N -0.787 114.926 115.700 0.022 0.000 2.365 73 S HA -0.305 4.166 4.470 0.002 0.000 0.225 73 S C 2.318 176.963 174.600 0.075 0.000 1.039 73 S CA 1.734 59.964 58.200 0.050 0.000 1.033 73 S CB -0.507 62.742 63.200 0.082 0.000 0.887 73 S HN 0.591 nan 8.310 nan 0.000 0.447 74 R N 0.405 120.961 120.500 0.093 0.000 2.083 74 R HA -0.052 4.289 4.340 0.002 0.000 0.237 74 R C 2.390 178.722 176.300 0.052 0.000 1.137 74 R CA 1.740 57.888 56.100 0.080 0.000 0.951 74 R CB -0.590 29.759 30.300 0.083 0.000 0.851 74 R HN 0.486 nan 8.270 nan 0.000 0.434 75 L N 0.982 122.229 121.223 0.041 0.000 2.012 75 L HA -0.167 4.174 4.340 0.002 0.000 0.210 75 L C 2.614 179.498 176.870 0.024 0.000 1.073 75 L CA 1.611 56.467 54.840 0.027 0.000 0.748 75 L CB -0.600 41.471 42.059 0.019 0.000 0.891 75 L HN 0.227 nan 8.230 nan 0.000 0.431 76 V N -3.475 116.454 119.914 0.024 0.000 2.719 76 V HA -0.131 3.990 4.120 0.002 0.000 0.252 76 V C 2.272 178.383 176.094 0.028 0.000 1.065 76 V CA 1.054 63.367 62.300 0.021 0.000 1.086 76 V CB -0.636 31.198 31.823 0.018 0.000 0.700 76 V HN 0.335 nan 8.190 nan 0.000 0.467 77 K N 0.858 121.281 120.400 0.038 0.000 2.097 77 K HA -0.108 4.213 4.320 0.002 0.000 0.206 77 K C 2.278 178.898 176.600 0.033 0.000 1.049 77 K CA 2.072 58.384 56.287 0.041 0.000 0.933 77 K CB -0.551 31.983 32.500 0.055 0.000 0.717 77 K HN 0.604 nan 8.250 nan 0.000 0.442 78 T N 1.009 115.581 114.554 0.030 0.000 2.622 78 T HA -0.134 4.218 4.350 0.002 0.000 0.266 78 T C 0.442 175.153 174.700 0.018 0.000 1.047 78 T CA 1.426 63.540 62.100 0.023 0.000 1.159 78 T CB -0.031 68.849 68.868 0.021 0.000 0.863 78 T HN 0.225 nan 8.240 nan 0.000 0.422 79 K N 0.000 120.409 120.400 0.016 0.000 2.780 79 K HA 0.000 4.321 4.320 0.002 0.000 0.191 79 K CA 0.000 56.295 56.287 0.013 0.000 0.838 79 K CB 0.000 32.506 32.500 0.010 0.000 1.064 79 K HN 0.000 nan 8.250 nan 0.000 0.543