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 1g1x_1_B DATA FIRST_RESID 1 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYREI VEKLGLRG 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 0.000 177.294 177.300 -0.011 0.000 1.155 1 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 1 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 2 I N 1.480 122.041 120.570 -0.015 0.000 2.315 2 I HA 0.389 4.559 4.170 0.000 0.000 0.291 2 I C 0.997 177.109 176.117 -0.009 0.000 1.006 2 I CA -0.031 61.263 61.300 -0.009 0.000 1.265 2 I CB 1.085 39.078 38.000 -0.012 0.000 1.387 2 I HN 0.533 nan 8.210 nan 0.000 0.475 3 T N 4.177 118.728 114.554 -0.005 0.000 2.874 3 T HA 0.272 4.622 4.350 0.000 0.000 0.281 3 T C 1.245 175.943 174.700 -0.003 0.000 0.994 3 T CA -0.680 61.417 62.100 -0.004 0.000 1.015 3 T CB 0.988 69.855 68.868 -0.001 0.000 1.028 3 T HN 0.579 nan 8.240 nan 0.000 0.523 4 K N 1.367 121.764 120.400 -0.004 0.000 2.209 4 K HA -0.141 4.179 4.320 0.000 0.000 0.204 4 K C 1.543 178.143 176.600 -0.000 0.000 1.048 4 K CA 1.381 57.666 56.287 -0.003 0.000 0.940 4 K CB -0.486 32.012 32.500 -0.004 0.000 0.729 4 K HN 0.849 nan 8.250 nan 0.000 0.451 5 E N 2.341 122.542 120.200 0.001 0.000 2.016 5 E HA -0.196 4.154 4.350 0.000 0.000 0.190 5 E C 1.951 178.555 176.600 0.006 0.000 0.985 5 E CA 1.298 57.700 56.400 0.003 0.000 0.802 5 E CB -0.564 29.138 29.700 0.003 0.000 0.762 5 E HN 0.719 nan 8.360 nan 0.000 0.448 6 E N 1.632 121.836 120.200 0.007 0.000 2.265 6 E HA -0.184 4.166 4.350 0.000 0.000 0.196 6 E C 2.055 178.664 176.600 0.015 0.000 0.996 6 E CA 1.169 57.575 56.400 0.011 0.000 0.832 6 E CB -0.208 29.498 29.700 0.010 0.000 0.756 6 E HN 0.168 nan 8.360 nan 0.000 0.491 7 K N 1.490 121.895 120.400 0.009 0.000 2.031 7 K HA -0.186 4.134 4.320 0.000 0.000 0.205 7 K C 2.410 179.019 176.600 0.015 0.000 1.049 7 K CA 1.559 57.851 56.287 0.008 0.000 0.939 7 K CB 0.051 32.550 32.500 -0.002 0.000 0.717 7 K HN 0.286 nan 8.250 nan 0.000 0.438 8 Q N 0.067 119.874 119.800 0.011 0.000 2.297 8 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 8 Q C 1.891 177.905 176.000 0.022 0.000 0.962 8 Q CA 0.937 56.747 55.803 0.012 0.000 0.879 8 Q CB -0.022 28.718 28.738 0.005 0.000 0.947 8 Q HN 0.012 nan 8.270 nan 0.000 0.462 9 K N 1.090 121.505 120.400 0.024 0.000 2.097 9 K HA -0.091 4.229 4.320 0.000 0.000 0.206 9 K C 1.828 178.462 176.600 0.057 0.000 1.049 9 K CA 1.285 57.589 56.287 0.029 0.000 0.933 9 K CB -0.035 32.480 32.500 0.025 0.000 0.717 9 K HN 0.253 nan 8.250 nan 0.000 0.442 10 V N 1.451 121.413 119.914 0.080 0.000 2.591 10 V HA -0.167 3.953 4.120 0.000 0.000 0.249 10 V C 2.322 178.538 176.094 0.204 0.000 1.053 10 V CA 1.086 63.482 62.300 0.160 0.000 1.068 10 V CB -0.242 31.644 31.823 0.105 0.000 0.689 10 V HN 0.221 nan 8.190 nan 0.000 0.462 11 I N -0.197 120.433 120.570 0.100 0.000 2.252 11 I HA -0.273 3.897 4.170 0.000 0.000 0.245 11 I C 2.606 178.762 176.117 0.065 0.000 1.102 11 I CA 1.529 62.874 61.300 0.076 0.000 1.385 11 I CB -0.389 37.621 38.000 0.017 0.000 1.064 11 I HN 0.341 nan 8.210 nan 0.000 0.414 12 Q N 0.321 120.141 119.800 0.034 0.000 2.167 12 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 12 Q C 2.051 178.035 176.000 -0.027 0.000 0.970 12 Q CA 1.386 57.188 55.803 -0.002 0.000 0.855 12 Q CB -0.050 28.683 28.738 -0.008 0.000 0.911 12 Q HN 0.338 nan 8.270 nan 0.000 0.438 13 E N 0.282 120.465 120.200 -0.029 0.000 2.051 13 E HA -0.158 4.192 4.350 0.000 0.000 0.192 13 E C 0.911 177.290 176.600 -0.367 0.000 0.991 13 E CA 1.387 57.660 56.400 -0.212 0.000 0.799 13 E CB -0.033 29.509 29.700 -0.263 0.000 0.748 13 E HN 0.332 nan 8.360 nan 0.000 0.449 14 F N 0.225 120.157 119.950 -0.030 0.000 2.749 14 F HA 0.451 4.978 4.527 -0.000 0.000 0.300 14 F C 0.967 176.739 175.800 -0.046 0.000 1.103 14 F CA 0.126 58.108 58.000 -0.030 0.000 1.342 14 F CB -0.291 38.693 39.000 -0.026 0.000 1.098 14 F HN -0.036 nan 8.300 nan 0.000 0.586 15 A N 0.969 123.827 122.820 0.063 0.000 2.587 15 A HA 0.011 4.331 4.320 0.000 0.000 0.233 15 A C 1.591 179.147 177.584 -0.046 0.000 1.049 15 A CA -0.083 51.924 52.037 -0.050 0.000 0.754 15 A CB 0.245 19.175 19.000 -0.117 0.000 0.977 15 A HN 0.403 nan 8.150 nan 0.000 0.509 16 R N 0.187 120.634 120.500 -0.088 0.000 2.240 16 R HA 0.149 4.489 4.340 0.000 0.000 0.203 16 R C -0.461 175.966 176.300 0.212 0.000 1.011 16 R CA 1.074 57.216 56.100 0.071 0.000 1.007 16 R CB -0.225 30.178 30.300 0.173 0.000 0.911 16 R HN 0.817 nan 8.270 nan 0.000 0.468 17 F N -2.927 117.039 119.950 0.027 0.000 2.858 17 F HA 0.444 4.971 4.527 -0.000 0.000 0.319 17 F C -3.166 172.645 175.800 0.018 0.000 1.166 17 F CA -3.066 54.945 58.000 0.018 0.000 0.899 17 F CB 0.463 39.474 39.000 0.017 0.000 1.332 17 F HN -0.335 nan 8.300 nan 0.000 0.461 18 P HA 0.459 nan 4.420 nan 0.000 0.282 18 P C 0.423 177.797 177.300 0.123 0.000 1.274 18 P CA 0.974 64.139 63.100 0.108 0.000 0.770 18 P CB 1.072 32.845 31.700 0.120 0.000 0.867 19 G N 2.399 111.157 108.800 -0.070 0.000 2.192 19 G HA2 -0.174 3.786 3.960 0.000 0.000 0.193 19 G HA3 -0.174 3.786 3.960 0.000 0.000 0.193 19 G C -0.091 174.666 174.900 -0.238 0.000 0.999 19 G CA -0.367 44.709 45.100 -0.039 0.000 0.659 19 G HN 0.615 nan 8.290 nan 0.000 0.503 20 D N 1.076 121.097 120.400 -0.633 0.000 2.312 20 D HA 0.569 5.209 4.640 0.000 0.000 0.252 20 D C 1.482 177.608 176.300 -0.290 0.000 1.150 20 D CA 0.886 54.465 54.000 -0.701 0.000 0.870 20 D CB 1.000 41.145 40.800 -1.091 0.000 1.153 20 D HN 0.337 nan 8.370 nan 0.000 0.457 21 T N -0.465 113.990 114.554 -0.166 0.000 3.009 21 T HA 0.276 4.626 4.350 0.000 0.000 0.267 21 T C 1.169 175.834 174.700 -0.058 0.000 0.942 21 T CA 0.028 62.076 62.100 -0.087 0.000 0.883 21 T CB 0.421 69.255 68.868 -0.057 0.000 1.192 21 T HN 0.326 nan 8.240 nan 0.000 0.524 22 G N 1.838 110.605 108.800 -0.055 0.000 3.839 22 G HA2 0.381 4.341 3.960 0.000 0.000 0.286 22 G HA3 0.381 4.341 3.960 0.000 0.000 0.286 22 G C 0.259 175.151 174.900 -0.014 0.000 1.005 22 G CA 0.093 45.175 45.100 -0.030 0.000 0.824 22 G HN 0.644 nan 8.290 nan 0.000 0.489 23 S N -0.350 115.341 115.700 -0.015 0.000 2.576 23 S HA 0.224 4.694 4.470 0.000 0.000 0.276 23 S C 1.653 176.274 174.600 0.035 0.000 1.339 23 S CA 0.715 58.931 58.200 0.027 0.000 1.039 23 S CB 1.314 64.532 63.200 0.030 0.000 0.902 23 S HN 0.049 nan 8.310 nan 0.000 0.516 24 T N 2.801 117.399 114.554 0.073 0.000 2.653 24 T HA -0.235 4.115 4.350 0.000 0.000 0.267 24 T C 1.467 176.194 174.700 0.045 0.000 1.037 24 T CA 2.429 64.578 62.100 0.082 0.000 1.159 24 T CB -0.773 68.201 68.868 0.177 0.000 0.859 24 T HN 0.818 nan 8.240 nan 0.000 0.449 25 E N 0.417 120.654 120.200 0.062 0.000 2.021 25 E HA -0.115 4.235 4.350 0.000 0.000 0.200 25 E C 2.428 178.999 176.600 -0.050 0.000 1.015 25 E CA 1.222 57.652 56.400 0.050 0.000 0.824 25 E CB -0.822 28.965 29.700 0.144 0.000 0.762 25 E HN 0.270 nan 8.360 nan 0.000 0.454 26 V N 0.993 120.906 119.914 -0.001 0.000 2.252 26 V HA -0.354 3.766 4.120 0.000 0.000 0.249 26 V C 2.322 178.349 176.094 -0.111 0.000 1.056 26 V CA 2.219 64.492 62.300 -0.045 0.000 1.022 26 V CB -0.702 31.113 31.823 -0.012 0.000 0.641 26 V HN 0.316 nan 8.190 nan 0.000 0.445 27 Q N -0.602 119.157 119.800 -0.068 0.000 2.133 27 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 27 Q C 2.322 178.264 176.000 -0.097 0.000 0.991 27 Q CA 2.153 57.916 55.803 -0.067 0.000 0.867 27 Q CB -0.405 28.311 28.738 -0.037 0.000 0.911 27 Q HN 0.588 nan 8.270 nan 0.000 0.417 28 V N 0.631 120.476 119.914 -0.115 0.000 2.379 28 V HA -0.243 3.877 4.120 0.000 0.000 0.245 28 V C 2.269 178.218 176.094 -0.241 0.000 1.044 28 V CA 1.660 63.879 62.300 -0.136 0.000 1.036 28 V CB -1.002 30.758 31.823 -0.105 0.000 0.664 28 V HN 0.395 nan 8.190 nan 0.000 0.453 29 A N -0.095 122.462 122.820 -0.438 0.000 1.865 29 A HA -0.211 4.109 4.320 0.000 0.000 0.217 29 A C 2.153 179.545 177.584 -0.320 0.000 1.191 29 A CA 1.975 53.622 52.037 -0.649 0.000 0.623 29 A CB -0.700 17.500 19.000 -1.334 0.000 0.826 29 A HN 0.397 nan 8.150 nan 0.000 0.444 30 L N -0.608 120.480 121.223 -0.224 0.000 2.079 30 L HA -0.114 4.226 4.340 0.000 0.000 0.210 30 L C 2.383 179.196 176.870 -0.095 0.000 1.081 30 L CA 1.511 56.279 54.840 -0.120 0.000 0.752 30 L CB -0.641 41.367 42.059 -0.086 0.000 0.896 30 L HN 0.479 nan 8.230 nan 0.000 0.433 31 L N -1.622 119.542 121.223 -0.100 0.000 2.156 31 L HA -0.184 4.156 4.340 0.000 0.000 0.208 31 L C 2.161 178.989 176.870 -0.070 0.000 1.095 31 L CA 1.206 56.003 54.840 -0.072 0.000 0.770 31 L CB -0.279 41.742 42.059 -0.063 0.000 0.914 31 L HN 0.311 nan 8.230 nan 0.000 0.439 32 T N 0.207 114.705 114.554 -0.094 0.000 2.746 32 T HA -0.244 4.106 4.350 0.000 0.000 0.267 32 T C 1.866 176.534 174.700 -0.054 0.000 1.039 32 T CA 1.256 63.310 62.100 -0.076 0.000 1.142 32 T CB -0.270 68.535 68.868 -0.104 0.000 0.866 32 T HN 0.285 nan 8.240 nan 0.000 0.444 33 L N 0.886 122.073 121.223 -0.059 0.000 2.012 33 L HA -0.205 4.135 4.340 0.000 0.000 0.210 33 L C 2.833 179.688 176.870 -0.025 0.000 1.073 33 L CA 1.661 56.482 54.840 -0.032 0.000 0.748 33 L CB -0.225 41.817 42.059 -0.029 0.000 0.891 33 L HN 0.236 nan 8.230 nan 0.000 0.431 34 R N -0.236 120.243 120.500 -0.035 0.000 2.073 34 R HA -0.166 4.174 4.340 0.000 0.000 0.234 34 R C 2.195 178.479 176.300 -0.027 0.000 1.134 34 R CA 1.644 57.725 56.100 -0.032 0.000 0.952 34 R CB -0.505 29.771 30.300 -0.038 0.000 0.850 34 R HN 0.403 nan 8.270 nan 0.000 0.433 35 I N 1.504 122.055 120.570 -0.031 0.000 2.099 35 I HA -0.331 3.839 4.170 0.000 0.000 0.239 35 I C 1.937 178.046 176.117 -0.014 0.000 1.066 35 I CA 1.623 62.906 61.300 -0.028 0.000 1.324 35 I CB -0.595 37.386 38.000 -0.031 0.000 1.037 35 I HN 0.288 nan 8.210 nan 0.000 0.401 36 N N 0.690 119.383 118.700 -0.010 0.000 2.037 36 N HA -0.280 4.460 4.740 0.000 0.000 0.196 36 N C 1.864 177.383 175.510 0.016 0.000 1.034 36 N CA 1.890 54.942 53.050 0.002 0.000 0.861 36 N CB -0.266 38.222 38.487 0.002 0.000 1.039 36 N HN 0.439 nan 8.380 nan 0.000 0.427 37 R N 1.094 121.603 120.500 0.015 0.000 2.193 37 R HA 0.063 4.403 4.340 0.000 0.000 0.213 37 R C 2.053 178.389 176.300 0.059 0.000 1.055 37 R CA 0.597 56.716 56.100 0.032 0.000 0.995 37 R CB -0.329 29.982 30.300 0.019 0.000 0.893 37 R HN 0.250 nan 8.270 nan 0.000 0.459 38 L N 0.761 122.008 121.223 0.040 0.000 2.095 38 L HA -0.029 4.311 4.340 0.000 0.000 0.204 38 L C 1.599 178.532 176.870 0.105 0.000 1.080 38 L CA 1.405 56.285 54.840 0.067 0.000 0.759 38 L CB -0.187 41.877 42.059 0.008 0.000 0.914 38 L HN 0.324 nan 8.230 nan 0.000 0.439 39 S N 0.006 115.735 115.700 0.048 0.000 2.368 39 S HA -0.207 4.263 4.470 0.000 0.000 0.225 39 S C 1.605 176.240 174.600 0.058 0.000 1.030 39 S CA 1.455 59.677 58.200 0.038 0.000 0.999 39 S CB -0.234 62.976 63.200 0.016 0.000 0.844 39 S HN 0.491 nan 8.310 nan 0.000 0.459 40 E N 0.440 120.679 120.200 0.065 0.000 2.051 40 E HA -0.230 4.120 4.350 0.000 0.000 0.192 40 E C 2.022 178.677 176.600 0.091 0.000 0.991 40 E CA 1.403 57.840 56.400 0.063 0.000 0.799 40 E CB -0.302 29.434 29.700 0.060 0.000 0.748 40 E HN 0.678 nan 8.360 nan 0.000 0.449 41 H N 1.085 120.190 119.070 0.059 0.000 2.289 41 H HA -0.125 4.431 4.556 0.000 0.000 0.296 41 H C 1.859 177.283 175.328 0.160 0.000 1.091 41 H CA 1.745 57.859 56.048 0.109 0.000 1.274 41 H CB -0.304 29.489 29.762 0.052 0.000 1.364 41 H HN 0.066 nan 8.280 nan 0.000 0.490 42 L N 0.135 121.330 121.223 -0.047 0.000 2.456 42 L HA -0.073 4.267 4.340 0.000 0.000 0.224 42 L C 2.583 179.438 176.870 -0.026 0.000 1.148 42 L CA 0.909 55.711 54.840 -0.064 0.000 0.825 42 L CB -0.336 41.785 42.059 0.102 0.000 0.937 42 L HN 0.322 nan 8.230 nan 0.000 0.450 43 K N -0.322 120.069 120.400 -0.016 0.000 2.209 43 K HA -0.091 4.229 4.320 0.000 0.000 0.204 43 K C 0.836 177.407 176.600 -0.048 0.000 1.048 43 K CA 0.682 56.963 56.287 -0.011 0.000 0.940 43 K CB 0.302 32.801 32.500 -0.002 0.000 0.729 43 K HN 0.081 nan 8.250 nan 0.000 0.451 44 V N -0.465 119.388 119.914 -0.103 0.000 3.485 44 V HA 0.096 4.216 4.120 0.000 0.000 0.293 44 V C -0.217 175.767 176.094 -0.183 0.000 1.253 44 V CA -0.598 61.587 62.300 -0.193 0.000 0.991 44 V CB 0.960 32.590 31.823 -0.322 0.000 1.252 44 V HN 0.444 nan 8.190 nan 0.000 0.473 45 H N -0.497 118.477 119.070 -0.161 0.000 2.527 45 H HA -0.168 4.388 4.556 0.000 0.000 0.321 45 H C 0.993 176.247 175.328 -0.124 0.000 1.092 45 H CA 0.666 56.609 56.048 -0.175 0.000 1.118 45 H CB -1.050 28.501 29.762 -0.353 0.000 1.536 45 H HN 0.485 nan 8.280 nan 0.000 0.407 46 K N 0.581 120.982 120.400 0.002 0.000 2.574 46 K HA -0.067 4.253 4.320 0.000 0.000 0.193 46 K C 1.048 177.663 176.600 0.024 0.000 1.035 46 K CA 0.837 57.141 56.287 0.028 0.000 0.982 46 K CB 0.147 32.658 32.500 0.019 0.000 0.795 46 K HN 0.497 nan 8.250 nan 0.000 0.491 47 K N 0.851 121.230 120.400 -0.035 0.000 2.397 47 K HA 0.023 4.343 4.320 0.000 0.000 0.202 47 K C -0.017 176.362 176.600 -0.367 0.000 1.022 47 K CA -0.044 56.117 56.287 -0.210 0.000 1.141 47 K CB 0.443 32.868 32.500 -0.125 0.000 0.857 47 K HN -0.051 nan 8.250 nan 0.000 0.514 48 D N 1.177 121.503 120.400 -0.123 0.000 2.639 48 D HA 0.018 4.658 4.640 0.000 0.000 0.233 48 D C 0.793 177.150 176.300 0.095 0.000 1.161 48 D CA -0.129 53.862 54.000 -0.015 0.000 1.003 48 D CB 0.124 41.000 40.800 0.127 0.000 1.034 48 D HN 0.168 nan 8.370 nan 0.000 0.514 49 H N 1.096 120.270 119.070 0.173 0.000 2.319 49 H HA -0.136 4.420 4.556 0.000 0.000 0.299 49 H C 1.308 176.721 175.328 0.142 0.000 1.092 49 H CA 1.324 57.441 56.048 0.115 0.000 1.302 49 H CB -0.353 29.432 29.762 0.039 0.000 1.373 49 H HN 0.521 nan 8.280 nan 0.000 0.497 50 H N 0.793 119.969 119.070 0.177 0.000 2.252 50 H HA -0.162 4.394 4.556 0.000 0.000 0.292 50 H C 2.599 177.991 175.328 0.107 0.000 1.082 50 H CA 2.471 58.589 56.048 0.116 0.000 1.229 50 H CB -0.409 29.392 29.762 0.064 0.000 1.353 50 H HN 0.417 nan 8.280 nan 0.000 0.488 51 S N -0.022 115.817 115.700 0.233 0.000 2.447 51 S HA -0.223 4.247 4.470 0.000 0.000 0.233 51 S C 2.065 176.752 174.600 0.145 0.000 1.006 51 S CA 1.265 59.548 58.200 0.139 0.000 0.957 51 S CB -0.372 62.875 63.200 0.079 0.000 0.773 51 S HN 0.582 nan 8.310 nan 0.000 0.507 52 H N 2.126 121.267 119.070 0.118 0.000 2.423 52 H HA 0.057 4.614 4.556 0.000 0.000 0.297 52 H C 2.316 177.681 175.328 0.062 0.000 1.075 52 H CA 1.639 57.746 56.048 0.099 0.000 1.342 52 H CB -0.284 29.550 29.762 0.119 0.000 1.395 52 H HN 0.554 nan 8.280 nan 0.000 0.530 53 R N 0.100 120.733 120.500 0.222 0.000 2.096 53 R HA -0.087 4.253 4.340 0.000 0.000 0.235 53 R C 2.533 178.865 176.300 0.054 0.000 1.127 53 R CA 1.396 57.574 56.100 0.129 0.000 0.968 53 R CB -0.522 29.812 30.300 0.058 0.000 0.861 53 R HN 0.347 nan 8.270 nan 0.000 0.440 54 G N 1.257 110.081 108.800 0.039 0.000 2.432 54 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 54 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 54 G C 1.436 176.319 174.900 -0.029 0.000 1.135 54 G CA 0.453 45.556 45.100 0.005 0.000 0.767 54 G HN 0.274 nan 8.290 nan 0.000 0.550 55 L N -0.396 120.783 121.223 -0.074 0.000 1.976 55 L HA -0.059 4.281 4.340 0.000 0.000 0.209 55 L C 2.821 179.634 176.870 -0.095 0.000 1.071 55 L CA 1.008 55.774 54.840 -0.124 0.000 0.746 55 L CB -0.360 41.534 42.059 -0.275 0.000 0.890 55 L HN 0.120 nan 8.230 nan 0.000 0.432 56 L N -0.239 120.928 121.223 -0.094 0.000 2.064 56 L HA -0.333 4.007 4.340 0.000 0.000 0.216 56 L C 2.612 179.476 176.870 -0.010 0.000 1.077 56 L CA 2.135 56.962 54.840 -0.021 0.000 0.766 56 L CB -0.838 41.250 42.059 0.048 0.000 0.890 56 L HN 0.347 nan 8.230 nan 0.000 0.435 57 M N -2.807 116.788 119.600 -0.009 0.000 2.319 57 M HA -0.159 4.321 4.480 0.000 0.000 0.265 57 M C 2.208 178.499 176.300 -0.015 0.000 1.068 57 M CA 1.213 56.508 55.300 -0.007 0.000 1.118 57 M CB -0.337 32.261 32.600 -0.004 0.000 1.395 57 M HN 0.252 nan 8.290 nan 0.000 0.435 58 M N -0.101 119.484 119.600 -0.024 0.000 2.123 58 M HA -0.117 4.363 4.480 0.000 0.000 0.263 58 M C 2.199 178.485 176.300 -0.024 0.000 1.069 58 M CA 1.170 56.454 55.300 -0.027 0.000 1.133 58 M CB -0.348 32.230 32.600 -0.036 0.000 1.356 58 M HN 0.070 nan 8.290 nan 0.000 0.415 59 V N 0.239 120.138 119.914 -0.025 0.000 2.490 59 V HA -0.184 3.936 4.120 0.000 0.000 0.250 59 V C 2.501 178.593 176.094 -0.004 0.000 1.061 59 V CA 2.078 64.369 62.300 -0.015 0.000 1.064 59 V CB -1.655 30.159 31.823 -0.016 0.000 0.670 59 V HN 0.639 nan 8.190 nan 0.000 0.461 60 G N -0.706 108.092 108.800 -0.003 0.000 2.394 60 G HA2 -0.298 3.662 3.960 0.000 0.000 0.215 60 G HA3 -0.298 3.662 3.960 0.000 0.000 0.215 60 G C 1.516 176.418 174.900 0.003 0.000 1.165 60 G CA 0.906 46.008 45.100 0.003 0.000 0.784 60 G HN 0.509 nan 8.290 nan 0.000 0.535 61 Q N 0.516 120.313 119.800 -0.004 0.000 2.124 61 Q HA -0.029 4.311 4.340 0.000 0.000 0.202 61 Q C 2.432 178.433 176.000 0.001 0.000 0.977 61 Q CA 1.678 57.477 55.803 -0.006 0.000 0.850 61 Q CB -0.342 28.387 28.738 -0.015 0.000 0.901 61 Q HN 0.511 nan 8.270 nan 0.000 0.429 62 R N -0.393 120.106 120.500 -0.001 0.000 2.083 62 R HA -0.138 4.202 4.340 0.000 0.000 0.237 62 R C 2.286 178.605 176.300 0.032 0.000 1.137 62 R CA 1.688 57.791 56.100 0.006 0.000 0.951 62 R CB -0.103 30.193 30.300 -0.006 0.000 0.851 62 R HN 0.212 nan 8.270 nan 0.000 0.434 63 R N -0.134 120.385 120.500 0.031 0.000 2.083 63 R HA -0.120 4.220 4.340 0.000 0.000 0.237 63 R C 2.476 178.807 176.300 0.052 0.000 1.137 63 R CA 2.097 58.225 56.100 0.046 0.000 0.951 63 R CB -0.191 30.129 30.300 0.033 0.000 0.851 63 R HN 0.258 nan 8.270 nan 0.000 0.434 64 R N 0.213 120.737 120.500 0.039 0.000 2.120 64 R HA -0.092 4.248 4.340 0.000 0.000 0.234 64 R C 2.260 178.609 176.300 0.081 0.000 1.123 64 R CA 1.084 57.212 56.100 0.046 0.000 0.975 64 R CB -0.267 30.046 30.300 0.022 0.000 0.866 64 R HN 0.230 nan 8.270 nan 0.000 0.446 65 L N 0.319 121.587 121.223 0.075 0.000 2.044 65 L HA -0.166 4.174 4.340 0.000 0.000 0.205 65 L C 2.306 179.288 176.870 0.187 0.000 1.075 65 L CA 1.127 56.037 54.840 0.116 0.000 0.747 65 L CB -0.425 41.672 42.059 0.064 0.000 0.903 65 L HN 0.159 nan 8.230 nan 0.000 0.435 66 L N -0.439 120.875 121.223 0.151 0.000 1.955 66 L HA -0.263 4.077 4.340 0.000 0.000 0.213 66 L C 2.865 179.772 176.870 0.062 0.000 1.072 66 L CA 1.454 56.420 54.840 0.209 0.000 0.755 66 L CB -0.661 41.557 42.059 0.266 0.000 0.888 66 L HN 0.263 nan 8.230 nan 0.000 0.432 67 R N -0.634 119.874 120.500 0.013 0.000 2.140 67 R HA -0.302 4.038 4.340 0.000 0.000 0.250 67 R C 2.448 178.703 176.300 -0.074 0.000 1.150 67 R CA 2.429 58.481 56.100 -0.080 0.000 0.966 67 R CB -0.658 29.634 30.300 -0.014 0.000 0.869 67 R HN 0.373 nan 8.270 nan 0.000 0.445 68 Y N 1.010 121.276 120.300 -0.057 0.000 2.089 68 Y HA -0.221 4.329 4.550 0.000 0.000 0.282 68 Y C 2.164 178.041 175.900 -0.040 0.000 1.139 68 Y CA 1.832 59.908 58.100 -0.039 0.000 1.123 68 Y CB -0.641 37.812 38.460 -0.012 0.000 0.980 68 Y HN 0.050 nan 8.280 nan 0.000 0.493 69 L N 0.351 121.456 121.223 -0.197 0.000 1.970 69 L HA -0.332 4.008 4.340 0.000 0.000 0.212 69 L C 2.739 179.460 176.870 -0.249 0.000 1.071 69 L CA 2.252 56.960 54.840 -0.220 0.000 0.751 69 L CB -0.761 41.366 42.059 0.113 0.000 0.889 69 L HN 0.425 nan 8.230 nan 0.000 0.432 70 Q N -0.100 119.501 119.800 -0.331 0.000 2.173 70 Q HA -0.325 4.015 4.340 0.000 0.000 0.208 70 Q C 2.200 177.996 176.000 -0.341 0.000 0.989 70 Q CA 2.398 57.856 55.803 -0.575 0.000 0.872 70 Q CB -0.072 27.896 28.738 -1.283 0.000 0.909 70 Q HN 0.412 nan 8.270 nan 0.000 0.420 71 R N -0.125 120.179 120.500 -0.327 0.000 2.056 71 R HA -0.143 4.197 4.340 0.000 0.000 0.227 71 R C 1.801 177.950 176.300 -0.252 0.000 1.149 71 R CA 1.723 57.673 56.100 -0.249 0.000 0.937 71 R CB -0.183 29.994 30.300 -0.205 0.000 0.835 71 R HN 0.084 nan 8.270 nan 0.000 0.430 72 E N 0.033 119.988 120.200 -0.408 0.000 2.482 72 E HA -0.025 4.325 4.350 0.000 0.000 0.196 72 E C -0.855 175.616 176.600 -0.215 0.000 1.047 72 E CA 0.520 56.718 56.400 -0.337 0.000 0.869 72 E CB 0.406 29.797 29.700 -0.515 0.000 0.836 72 E HN 0.270 nan 8.360 nan 0.000 0.520 73 D N -1.750 118.539 120.400 -0.185 0.000 2.826 73 D HA 0.095 4.735 4.640 0.000 0.000 0.239 73 D C -2.330 173.959 176.300 -0.017 0.000 1.329 73 D CA -1.367 52.588 54.000 -0.074 0.000 0.854 73 D CB 0.714 41.490 40.800 -0.039 0.000 1.494 73 D HN -0.169 nan 8.370 nan 0.000 0.540 74 P HA -0.161 nan 4.420 nan 0.000 0.217 74 P C 1.293 178.646 177.300 0.089 0.000 1.148 74 P CA 1.031 64.156 63.100 0.042 0.000 0.834 74 P CB 0.505 32.213 31.700 0.013 0.000 0.783 75 E N -0.397 119.833 120.200 0.051 0.000 2.049 75 E HA -0.220 4.130 4.350 0.000 0.000 0.198 75 E C 2.143 178.782 176.600 0.065 0.000 1.007 75 E CA 1.329 57.759 56.400 0.050 0.000 0.809 75 E CB -0.309 29.412 29.700 0.034 0.000 0.749 75 E HN 0.321 nan 8.360 nan 0.000 0.450 76 R N -0.431 120.115 120.500 0.076 0.000 2.093 76 R HA -0.098 4.242 4.340 0.000 0.000 0.224 76 R C 2.337 178.705 176.300 0.113 0.000 1.101 76 R CA 0.794 56.946 56.100 0.087 0.000 0.979 76 R CB -0.378 29.975 30.300 0.088 0.000 0.877 76 R HN 0.226 nan 8.270 nan 0.000 0.441 77 Y N 2.269 122.573 120.300 0.007 0.000 2.241 77 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 77 Y C 2.006 177.917 175.900 0.019 0.000 1.166 77 Y CA 1.284 59.389 58.100 0.009 0.000 1.203 77 Y CB -0.002 38.451 38.460 -0.012 0.000 0.977 77 Y HN -0.104 nan 8.280 nan 0.000 0.529 78 R N 0.711 121.225 120.500 0.023 0.000 2.205 78 R HA -0.205 4.135 4.340 0.000 0.000 0.221 78 R C 2.065 178.309 176.300 -0.094 0.000 1.101 78 R CA 1.893 57.968 56.100 -0.042 0.000 0.869 78 R CB -1.112 29.200 30.300 0.020 0.000 0.815 78 R HN 0.431 nan 8.270 nan 0.000 0.434 79 E N 0.659 120.839 120.200 -0.033 0.000 2.048 79 E HA -0.243 4.107 4.350 0.000 0.000 0.202 79 E C 2.084 178.669 176.600 -0.025 0.000 1.021 79 E CA 1.415 57.802 56.400 -0.021 0.000 0.825 79 E CB -0.612 29.092 29.700 0.007 0.000 0.756 79 E HN 0.234 nan 8.360 nan 0.000 0.454 80 I N 1.174 121.740 120.570 -0.007 0.000 2.091 80 I HA -0.310 3.860 4.170 0.000 0.000 0.240 80 I C 2.397 178.478 176.117 -0.060 0.000 1.046 80 I CA 1.353 62.670 61.300 0.028 0.000 1.306 80 I CB -0.380 37.638 38.000 0.030 0.000 1.018 80 I HN -0.101 nan 8.210 nan 0.000 0.404 81 V N 1.166 120.930 119.914 -0.250 0.000 2.317 81 V HA -0.347 3.773 4.120 0.000 0.000 0.251 81 V C 2.523 178.539 176.094 -0.130 0.000 1.065 81 V CA 2.434 64.560 62.300 -0.289 0.000 1.049 81 V CB -1.036 30.454 31.823 -0.555 0.000 0.651 81 V HN 0.639 nan 8.190 nan 0.000 0.450 82 E N 0.653 120.792 120.200 -0.101 0.000 2.005 82 E HA -0.260 4.090 4.350 0.000 0.000 0.191 82 E C 2.381 178.982 176.600 0.002 0.000 0.987 82 E CA 1.434 57.807 56.400 -0.045 0.000 0.814 82 E CB -0.290 29.385 29.700 -0.043 0.000 0.772 82 E HN 0.496 nan 8.360 nan 0.000 0.453 83 K N 0.354 120.771 120.400 0.027 0.000 2.242 83 K HA -0.155 4.166 4.320 0.000 0.000 0.206 83 K C 2.046 178.736 176.600 0.150 0.000 1.045 83 K CA 1.160 57.486 56.287 0.065 0.000 0.930 83 K CB -0.131 32.405 32.500 0.059 0.000 0.726 83 K HN 0.262 nan 8.250 nan 0.000 0.462 84 L N -0.161 121.149 121.223 0.146 0.000 2.592 84 L HA 0.101 4.441 4.340 0.000 0.000 0.227 84 L C 0.918 177.819 176.870 0.051 0.000 1.127 84 L CA 0.335 55.248 54.840 0.121 0.000 0.884 84 L CB 0.088 42.167 42.059 0.034 0.000 1.065 84 L HN 0.441 nan 8.230 nan 0.000 0.457 85 G N 1.213 110.033 108.800 0.032 0.000 2.361 85 G HA2 -0.308 3.652 3.960 0.000 0.000 0.294 85 G HA3 -0.308 3.652 3.960 0.000 0.000 0.294 85 G C 0.172 175.074 174.900 0.003 0.000 1.004 85 G CA 0.442 45.550 45.100 0.013 0.000 0.870 85 G HN 0.290 nan 8.290 nan 0.000 0.510 86 L N -2.335 118.883 121.223 -0.009 0.000 2.400 86 L HA 0.835 5.175 4.340 0.000 0.000 0.264 86 L C 1.190 178.049 176.870 -0.018 0.000 1.061 86 L CA -0.449 54.383 54.840 -0.014 0.000 0.799 86 L CB 1.272 43.318 42.059 -0.022 0.000 1.240 86 L HN 0.470 nan 8.230 nan 0.000 0.461 87 R N 0.106 120.606 120.500 -0.000 0.000 4.114 87 R HA -0.093 4.247 4.340 0.000 0.000 0.190 87 R C -0.595 175.713 176.300 0.013 0.000 0.245 87 R CA 0.973 57.081 56.100 0.014 0.000 0.747 87 R CB -1.809 28.494 30.300 0.005 0.000 1.025 87 R HN 1.067 nan 8.270 nan 0.000 0.546 88 G N 0.000 108.807 108.800 0.012 0.000 5.446 88 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 88 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 88 G CA 0.000 45.107 45.100 0.012 0.000 0.502 88 G HN 0.000 nan 8.290 nan 0.000 0.925