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 2oeq_1_B DATA FIRST_RESID 3 DATA SEQUENCE EPLHALARQL EQAIRASEPF QQLKRAYEDV RRDETAYRXF ANVRDIQLRL DATA SEQUENCE HEKQXRGAAI LPDEIEQAQK AXALAQQNEK LARLXALEQQ XSITIAEVQQ DATA SEQUENCE IAXKPLEELH RSF 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.628 176.600 0.047 0.000 1.382 3 E CA 0.000 56.406 56.400 0.010 0.000 0.976 3 E CB 0.000 29.711 29.700 0.018 0.000 0.812 4 P HA -0.026 nan 4.420 nan 0.000 0.215 4 P C 1.003 178.326 177.300 0.039 0.000 1.157 4 P CA 0.833 63.951 63.100 0.030 0.000 0.863 4 P CB 0.259 31.967 31.700 0.014 0.000 0.787 5 L N -2.238 119.009 121.223 0.041 0.000 2.591 5 L HA 0.004 4.344 4.340 -0.000 0.000 0.228 5 L C 2.468 179.357 176.870 0.031 0.000 1.133 5 L CA 0.194 55.049 54.840 0.025 0.000 0.880 5 L CB -0.745 41.319 42.059 0.009 0.000 1.033 5 L HN 0.161 nan 8.230 nan 0.000 0.450 6 H N 1.065 120.126 119.070 -0.015 0.000 2.319 6 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 6 H C 2.114 177.432 175.328 -0.016 0.000 1.092 6 H CA 1.801 57.840 56.048 -0.015 0.000 1.302 6 H CB 0.416 30.170 29.762 -0.014 0.000 1.373 6 H HN 0.369 nan 8.280 nan 0.000 0.497 7 A N 1.557 124.423 122.820 0.077 0.000 1.869 7 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 7 A C 2.848 180.403 177.584 -0.048 0.000 1.203 7 A CA 1.710 53.760 52.037 0.022 0.000 0.638 7 A CB -1.254 17.767 19.000 0.035 0.000 0.831 7 A HN 0.473 nan 8.150 nan 0.000 0.450 8 L N -0.986 120.214 121.223 -0.038 0.000 2.021 8 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 8 L C 3.097 179.915 176.870 -0.087 0.000 1.074 8 L CA 1.410 56.220 54.840 -0.050 0.000 0.760 8 L CB -0.510 41.528 42.059 -0.034 0.000 0.889 8 L HN 0.517 nan 8.230 nan 0.000 0.433 9 A N -0.076 122.663 122.820 -0.134 0.000 1.859 9 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 9 A C 2.242 179.716 177.584 -0.184 0.000 1.198 9 A CA 2.157 54.087 52.037 -0.178 0.000 0.629 9 A CB -0.638 18.199 19.000 -0.271 0.000 0.830 9 A HN 0.344 nan 8.150 nan 0.000 0.446 10 R N -1.221 119.139 120.500 -0.233 0.000 2.117 10 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 10 R C 2.489 178.726 176.300 -0.105 0.000 1.143 10 R CA 1.793 57.796 56.100 -0.163 0.000 0.968 10 R CB -0.318 29.903 30.300 -0.132 0.000 0.863 10 R HN 0.652 nan 8.270 nan 0.000 0.444 11 Q N 0.470 120.219 119.800 -0.086 0.000 2.084 11 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 11 Q C 1.861 177.819 176.000 -0.070 0.000 0.978 11 Q CA 1.421 57.186 55.803 -0.063 0.000 0.844 11 Q CB -0.305 28.404 28.738 -0.047 0.000 0.898 11 Q HN 0.345 nan 8.270 nan 0.000 0.426 12 L N 0.293 121.468 121.223 -0.079 0.000 2.046 12 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 12 L C 2.250 179.060 176.870 -0.100 0.000 1.077 12 L CA 2.283 57.075 54.840 -0.079 0.000 0.747 12 L CB -0.580 41.433 42.059 -0.076 0.000 0.896 12 L HN 0.503 nan 8.230 nan 0.000 0.432 13 E N -0.341 119.790 120.200 -0.115 0.000 2.038 13 E HA -0.347 4.003 4.350 -0.000 0.000 0.195 13 E C 2.111 178.622 176.600 -0.148 0.000 1.000 13 E CA 1.870 58.185 56.400 -0.142 0.000 0.803 13 E CB -0.195 29.428 29.700 -0.129 0.000 0.750 13 E HN 0.580 nan 8.360 nan 0.000 0.448 14 Q N 0.187 119.923 119.800 -0.107 0.000 2.014 14 Q HA -0.244 4.096 4.340 -0.000 0.000 0.207 14 Q C 2.149 178.097 176.000 -0.087 0.000 0.993 14 Q CA 2.044 57.796 55.803 -0.085 0.000 0.850 14 Q CB -0.353 28.351 28.738 -0.056 0.000 0.916 14 Q HN 0.362 nan 8.270 nan 0.000 0.417 15 A N 0.885 123.660 122.820 -0.074 0.000 1.908 15 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 15 A C 2.056 179.593 177.584 -0.078 0.000 1.181 15 A CA 1.659 53.661 52.037 -0.058 0.000 0.627 15 A CB -0.820 18.153 19.000 -0.046 0.000 0.818 15 A HN 0.545 nan 8.150 nan 0.000 0.445 16 I N -0.131 120.360 120.570 -0.131 0.000 2.113 16 I HA -0.328 3.842 4.170 -0.000 0.000 0.238 16 I C 2.827 178.745 176.117 -0.331 0.000 1.070 16 I CA 2.071 63.257 61.300 -0.192 0.000 1.332 16 I CB -0.486 37.372 38.000 -0.237 0.000 1.044 16 I HN 0.531 nan 8.210 nan 0.000 0.402 17 R N 1.835 122.042 120.500 -0.488 0.000 2.115 17 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 17 R C 2.156 178.441 176.300 -0.025 0.000 1.111 17 R CA 1.344 57.049 56.100 -0.657 0.000 0.976 17 R CB -0.615 29.390 30.300 -0.491 0.000 0.870 17 R HN 0.278 nan 8.270 nan 0.000 0.445 18 A N 1.733 124.539 122.820 -0.024 0.000 2.066 18 A HA -0.002 4.317 4.320 -0.000 0.000 0.218 18 A C 1.150 178.781 177.584 0.079 0.000 1.157 18 A CA 0.590 52.655 52.037 0.047 0.000 0.670 18 A CB -0.352 18.655 19.000 0.011 0.000 0.804 18 A HN 0.589 nan 8.150 nan 0.000 0.453 19 S N -0.231 115.517 115.700 0.079 0.000 2.568 19 S HA 0.074 4.544 4.470 -0.000 0.000 0.282 19 S C 0.845 175.514 174.600 0.116 0.000 1.338 19 S CA -0.031 58.221 58.200 0.087 0.000 1.045 19 S CB 0.825 64.070 63.200 0.075 0.000 0.873 19 S HN 0.349 nan 8.310 nan 0.000 0.516 20 E N 2.263 122.508 120.200 0.075 0.000 2.086 20 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 20 E C -0.606 176.036 176.600 0.070 0.000 1.012 20 E CA 1.812 58.249 56.400 0.062 0.000 0.812 20 E CB -1.848 27.877 29.700 0.041 0.000 0.743 20 E HN 0.625 nan 8.360 nan 0.000 0.453 21 P HA -0.107 nan 4.420 nan 0.000 0.216 21 P C 1.416 178.774 177.300 0.097 0.000 1.153 21 P CA 0.868 64.014 63.100 0.077 0.000 0.848 21 P CB -0.214 31.535 31.700 0.081 0.000 0.787 22 F N 0.469 120.426 119.950 0.012 0.000 2.171 22 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 22 F C 2.161 177.973 175.800 0.020 0.000 1.090 22 F CA 1.490 59.498 58.000 0.013 0.000 1.293 22 F CB -0.508 38.496 39.000 0.007 0.000 1.013 22 F HN -0.156 nan 8.300 nan 0.000 0.486 23 Q N 0.139 119.985 119.800 0.075 0.000 2.079 23 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 23 Q C 2.191 178.160 176.000 -0.052 0.000 0.974 23 Q CA 1.681 57.489 55.803 0.009 0.000 0.840 23 Q CB -0.602 28.170 28.738 0.057 0.000 0.898 23 Q HN 0.572 nan 8.270 nan 0.000 0.430 24 Q N -0.107 119.672 119.800 -0.035 0.000 2.230 24 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 24 Q C 2.007 177.969 176.000 -0.064 0.000 0.963 24 Q CA 0.355 56.138 55.803 -0.035 0.000 0.866 24 Q CB 0.005 28.736 28.738 -0.011 0.000 0.931 24 Q HN 0.215 nan 8.270 nan 0.000 0.452 25 L N 1.263 122.412 121.223 -0.124 0.000 2.027 25 L HA -0.186 4.154 4.340 -0.000 0.000 0.206 25 L C 1.910 178.692 176.870 -0.147 0.000 1.074 25 L CA 1.888 56.638 54.840 -0.149 0.000 0.745 25 L CB -0.475 41.426 42.059 -0.263 0.000 0.898 25 L HN 0.175 nan 8.230 nan 0.000 0.433 26 K N -0.420 119.837 120.400 -0.238 0.000 2.009 26 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 26 K C 2.150 178.741 176.600 -0.016 0.000 1.049 26 K CA 1.714 57.928 56.287 -0.122 0.000 0.929 26 K CB -0.035 32.384 32.500 -0.134 0.000 0.714 26 K HN 0.152 nan 8.250 nan 0.000 0.440 27 R N 0.334 120.811 120.500 -0.038 0.000 2.112 27 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 27 R C 2.131 178.413 176.300 -0.030 0.000 1.137 27 R CA 1.966 58.048 56.100 -0.030 0.000 0.944 27 R CB -0.676 29.608 30.300 -0.027 0.000 0.857 27 R HN 0.307 nan 8.270 nan 0.000 0.435 28 A N -0.905 121.907 122.820 -0.013 0.000 1.940 28 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 28 A C 2.136 179.728 177.584 0.013 0.000 1.176 28 A CA 1.627 53.665 52.037 0.001 0.000 0.631 28 A CB -0.864 18.147 19.000 0.019 0.000 0.814 28 A HN 0.630 nan 8.150 nan 0.000 0.446 29 Y N 0.210 120.464 120.300 -0.076 0.000 2.314 29 Y HA -0.143 4.407 4.550 -0.000 0.000 0.293 29 Y C 2.314 178.151 175.900 -0.105 0.000 1.129 29 Y CA 1.621 59.667 58.100 -0.090 0.000 1.201 29 Y CB 0.096 38.503 38.460 -0.087 0.000 0.999 29 Y HN 0.283 nan 8.280 nan 0.000 0.541 30 E N 0.628 120.664 120.200 -0.273 0.000 2.051 30 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 30 E C 1.526 177.966 176.600 -0.267 0.000 0.991 30 E CA 1.653 57.868 56.400 -0.309 0.000 0.799 30 E CB -0.443 29.172 29.700 -0.143 0.000 0.748 30 E HN 0.627 nan 8.360 nan 0.000 0.449 31 D N -0.185 120.112 120.400 -0.172 0.000 2.351 31 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 31 D C 1.744 177.960 176.300 -0.140 0.000 0.968 31 D CA 0.345 54.268 54.000 -0.128 0.000 0.899 31 D CB 0.229 40.985 40.800 -0.074 0.000 0.907 31 D HN -0.007 nan 8.370 nan 0.000 0.514 32 V N 0.064 119.854 119.914 -0.206 0.000 2.685 32 V HA -0.041 4.078 4.120 -0.000 0.000 0.244 32 V C 2.257 178.238 176.094 -0.188 0.000 1.054 32 V CA 0.732 62.932 62.300 -0.168 0.000 1.076 32 V CB -0.220 31.500 31.823 -0.172 0.000 0.725 32 V HN 0.116 nan 8.190 nan 0.000 0.467 33 R N 0.899 121.158 120.500 -0.401 0.000 2.152 33 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 33 R C 1.786 177.875 176.300 -0.350 0.000 1.117 33 R CA 1.581 57.424 56.100 -0.428 0.000 0.981 33 R CB -0.034 29.871 30.300 -0.658 0.000 0.870 33 R HN 0.343 nan 8.270 nan 0.000 0.451 34 R N 0.125 120.476 120.500 -0.250 0.000 2.468 34 R HA 0.160 4.500 4.340 -0.000 0.000 0.280 34 R C -0.760 175.472 176.300 -0.114 0.000 0.963 34 R CA -0.015 55.976 56.100 -0.182 0.000 1.083 34 R CB 0.592 30.798 30.300 -0.157 0.000 1.200 34 R HN 0.120 nan 8.270 nan 0.000 0.541 35 D N 0.305 120.657 120.400 -0.081 0.000 2.471 35 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 35 D C 0.218 176.527 176.300 0.015 0.000 1.116 35 D CA -0.153 53.828 54.000 -0.033 0.000 0.853 35 D CB 1.158 41.942 40.800 -0.026 0.000 1.123 35 D HN -0.001 nan 8.370 nan 0.000 0.540 36 E N 1.324 121.531 120.200 0.012 0.000 2.065 36 E HA -0.213 4.137 4.350 -0.000 0.000 0.201 36 E C 1.404 178.048 176.600 0.073 0.000 1.016 36 E CA 2.039 58.467 56.400 0.046 0.000 0.818 36 E CB 0.267 29.980 29.700 0.022 0.000 0.749 36 E HN 0.548 nan 8.360 nan 0.000 0.453 37 T N 0.889 115.471 114.554 0.046 0.000 2.595 37 T HA -0.207 4.143 4.350 -0.000 0.000 0.264 37 T C 2.036 176.772 174.700 0.058 0.000 1.058 37 T CA 1.529 63.656 62.100 0.045 0.000 1.166 37 T CB -0.435 68.450 68.868 0.028 0.000 0.863 37 T HN 0.299 nan 8.240 nan 0.000 0.415 38 A N 0.365 123.219 122.820 0.056 0.000 1.933 38 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 38 A C 2.148 179.786 177.584 0.090 0.000 1.175 38 A CA 1.584 53.660 52.037 0.065 0.000 0.628 38 A CB -1.084 17.942 19.000 0.044 0.000 0.814 38 A HN 0.615 nan 8.150 nan 0.000 0.444 39 Y N 0.246 120.538 120.300 -0.012 0.000 2.421 39 Y HA 0.001 4.551 4.550 -0.000 0.000 0.292 39 Y C 1.515 177.469 175.900 0.090 0.000 1.136 39 Y CA 1.041 59.129 58.100 -0.020 0.000 1.255 39 Y CB -0.132 38.265 38.460 -0.106 0.000 0.991 39 Y HN 0.266 nan 8.280 nan 0.000 0.552 43 A N 1.237 124.055 122.820 -0.003 0.000 1.865 43 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 43 A C 1.747 179.248 177.584 -0.140 0.000 1.191 43 A CA 2.453 54.420 52.037 -0.117 0.000 0.623 43 A CB -1.337 17.553 19.000 -0.183 0.000 0.826 43 A HN 0.651 nan 8.150 nan 0.000 0.444 44 N N 0.337 118.981 118.700 -0.094 0.000 2.007 44 N HA -0.194 4.546 4.740 -0.000 0.000 0.197 44 N C 1.716 177.161 175.510 -0.108 0.000 1.050 44 N CA 3.291 56.296 53.050 -0.074 0.000 0.856 44 N CB -0.649 37.813 38.487 -0.041 0.000 1.050 44 N HN 0.495 nan 8.380 nan 0.000 0.423 45 V N -0.956 118.879 119.914 -0.132 0.000 2.392 45 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 45 V C 2.479 178.449 176.094 -0.206 0.000 1.059 45 V CA 2.044 64.257 62.300 -0.145 0.000 1.051 45 V CB -0.958 30.782 31.823 -0.138 0.000 0.658 45 V HN 0.370 nan 8.190 nan 0.000 0.455 46 R N 0.319 120.614 120.500 -0.343 0.000 2.127 46 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 46 R C 1.929 178.106 176.300 -0.207 0.000 1.134 46 R CA 2.155 58.027 56.100 -0.380 0.000 0.975 46 R CB -0.393 29.529 30.300 -0.630 0.000 0.865 46 R HN 0.613 nan 8.270 nan 0.000 0.447 47 D N 0.268 120.578 120.400 -0.150 0.000 2.162 47 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 47 D C 1.969 178.231 176.300 -0.063 0.000 0.967 47 D CA 0.848 54.797 54.000 -0.084 0.000 0.840 47 D CB -0.076 40.692 40.800 -0.054 0.000 0.972 47 D HN 0.287 nan 8.370 nan 0.000 0.482 48 I N 1.007 121.536 120.570 -0.067 0.000 2.163 48 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 48 I C 2.366 178.460 176.117 -0.038 0.000 1.085 48 I CA 1.084 62.357 61.300 -0.046 0.000 1.347 48 I CB -0.210 37.761 38.000 -0.047 0.000 1.044 48 I HN -0.043 nan 8.210 nan 0.000 0.408 49 Q N -0.019 119.746 119.800 -0.059 0.000 2.291 49 Q HA -0.158 4.182 4.340 -0.000 0.000 0.205 49 Q C 2.195 178.182 176.000 -0.022 0.000 0.970 49 Q CA 1.115 56.893 55.803 -0.042 0.000 0.876 49 Q CB -0.152 28.542 28.738 -0.073 0.000 0.935 49 Q HN 0.392 nan 8.270 nan 0.000 0.455 50 L N 0.545 121.739 121.223 -0.047 0.000 2.095 50 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 50 L C 2.330 179.207 176.870 0.012 0.000 1.080 50 L CA 1.615 56.430 54.840 -0.042 0.000 0.759 50 L CB -0.571 41.451 42.059 -0.061 0.000 0.914 50 L HN 0.006 nan 8.230 nan 0.000 0.439 51 R N -1.024 119.479 120.500 0.006 0.000 2.062 51 R HA -0.111 4.229 4.340 -0.000 0.000 0.231 51 R C 2.344 178.664 176.300 0.034 0.000 1.136 51 R CA 1.592 57.703 56.100 0.018 0.000 0.948 51 R CB -0.335 29.966 30.300 0.001 0.000 0.845 51 R HN 0.317 nan 8.270 nan 0.000 0.430 52 L N -0.229 121.010 121.223 0.028 0.000 1.997 52 L HA -0.322 4.018 4.340 -0.000 0.000 0.216 52 L C 2.755 179.653 176.870 0.046 0.000 1.074 52 L CA 1.765 56.620 54.840 0.024 0.000 0.763 52 L CB -0.908 41.161 42.059 0.016 0.000 0.890 52 L HN 0.478 nan 8.230 nan 0.000 0.434 53 H N 0.037 119.092 119.070 -0.025 0.000 2.457 53 H HA -0.214 4.342 4.556 -0.000 0.000 0.297 53 H C 2.074 177.392 175.328 -0.017 0.000 1.092 53 H CA 2.021 58.056 56.048 -0.021 0.000 1.309 53 H CB 0.255 30.003 29.762 -0.025 0.000 1.382 53 H HN 0.351 nan 8.280 nan 0.000 0.535 54 E N 1.018 121.326 120.200 0.181 0.000 2.046 54 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 54 E C 2.318 178.938 176.600 0.032 0.000 0.982 54 E CA 1.201 57.675 56.400 0.123 0.000 0.800 54 E CB -0.059 29.687 29.700 0.075 0.000 0.756 54 E HN 0.368 nan 8.360 nan 0.000 0.449 55 K N 0.054 120.461 120.400 0.012 0.000 2.152 55 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 55 K C 1.364 177.941 176.600 -0.039 0.000 1.048 55 K CA 0.771 57.051 56.287 -0.011 0.000 0.933 55 K CB -0.073 32.421 32.500 -0.009 0.000 0.721 55 K HN 0.272 nan 8.250 nan 0.000 0.447 59 G N 1.753 110.533 108.800 -0.034 0.000 2.180 59 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 59 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 59 G C 0.438 175.324 174.900 -0.024 0.000 0.989 59 G CA 0.478 45.559 45.100 -0.031 0.000 0.692 59 G HN 0.605 nan 8.290 nan 0.000 0.526 60 A N -0.140 122.668 122.820 -0.021 0.000 2.448 60 A HA 0.747 5.067 4.320 -0.000 0.000 0.239 60 A C 1.181 178.754 177.584 -0.017 0.000 1.080 60 A CA 0.981 53.008 52.037 -0.016 0.000 0.779 60 A CB 0.250 19.243 19.000 -0.012 0.000 1.026 60 A HN 2.112 nan 8.150 nan 0.000 0.499 61 A N 0.608 123.420 122.820 -0.013 0.000 2.406 61 A HA 0.564 4.884 4.320 -0.000 0.000 0.243 61 A C -0.015 177.562 177.584 -0.013 0.000 1.082 61 A CA 0.030 52.059 52.037 -0.013 0.000 0.786 61 A CB -0.060 18.934 19.000 -0.010 0.000 1.029 61 A HN 0.806 nan 8.150 nan 0.000 0.495 62 I N 2.325 122.888 120.570 -0.013 0.000 2.595 62 I HA 0.115 4.285 4.170 -0.000 0.000 0.276 62 I C -1.108 175.003 176.117 -0.011 0.000 1.109 62 I CA -0.538 60.755 61.300 -0.012 0.000 1.084 62 I CB 0.981 38.972 38.000 -0.016 0.000 1.206 62 I HN 0.407 nan 8.210 nan 0.000 0.486 63 L N 7.152 128.370 121.223 -0.009 0.000 2.479 63 L HA 0.155 4.495 4.340 -0.000 0.000 0.270 63 L C -1.244 175.621 176.870 -0.008 0.000 1.236 63 L CA -0.685 54.151 54.840 -0.008 0.000 0.823 63 L CB -0.455 41.600 42.059 -0.006 0.000 1.098 63 L HN 0.255 nan 8.230 nan 0.000 0.500 64 P HA -0.111 nan 4.420 nan 0.000 0.220 64 P C 0.802 178.098 177.300 -0.007 0.000 1.148 64 P CA 0.868 63.964 63.100 -0.007 0.000 0.803 64 P CB 0.178 31.875 31.700 -0.006 0.000 0.782 65 D N 0.116 120.512 120.400 -0.006 0.000 2.242 65 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 65 D C 1.790 178.086 176.300 -0.007 0.000 1.005 65 D CA 1.431 55.427 54.000 -0.006 0.000 0.856 65 D CB -0.527 40.270 40.800 -0.005 0.000 1.001 65 D HN 0.293 nan 8.370 nan 0.000 0.452 66 E N 0.197 120.392 120.200 -0.007 0.000 2.068 66 E HA -0.207 4.143 4.350 -0.000 0.000 0.207 66 E C 2.269 178.863 176.600 -0.009 0.000 1.032 66 E CA 0.910 57.305 56.400 -0.008 0.000 0.839 66 E CB -0.132 29.563 29.700 -0.008 0.000 0.758 66 E HN 0.295 nan 8.360 nan 0.000 0.457 67 I N 1.526 122.090 120.570 -0.009 0.000 2.264 67 I HA -0.235 3.934 4.170 -0.000 0.000 0.248 67 I C 2.113 178.224 176.117 -0.009 0.000 1.111 67 I CA 1.488 62.783 61.300 -0.009 0.000 1.382 67 I CB -1.229 36.765 38.000 -0.009 0.000 1.060 67 I HN 0.189 nan 8.210 nan 0.000 0.418 68 E N 0.431 120.626 120.200 -0.008 0.000 2.006 68 E HA -0.245 4.104 4.350 -0.000 0.000 0.192 68 E C 2.121 178.716 176.600 -0.008 0.000 0.993 68 E CA 0.871 57.267 56.400 -0.007 0.000 0.808 68 E CB -0.333 29.363 29.700 -0.006 0.000 0.764 68 E HN 0.462 nan 8.360 nan 0.000 0.449 69 Q N 0.492 120.287 119.800 -0.008 0.000 2.217 69 Q HA -0.251 4.089 4.340 -0.000 0.000 0.209 69 Q C 2.027 178.020 176.000 -0.012 0.000 0.988 69 Q CA 1.576 57.374 55.803 -0.009 0.000 0.878 69 Q CB -0.092 28.641 28.738 -0.008 0.000 0.909 69 Q HN 0.254 nan 8.270 nan 0.000 0.424 70 A N 0.348 123.160 122.820 -0.013 0.000 1.872 70 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 70 A C 1.877 179.451 177.584 -0.017 0.000 1.187 70 A CA 1.291 53.317 52.037 -0.018 0.000 0.614 70 A CB -0.457 18.533 19.000 -0.018 0.000 0.826 70 A HN 0.474 nan 8.150 nan 0.000 0.442 71 Q N -0.503 119.289 119.800 -0.014 0.000 2.226 71 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 71 Q C 2.044 178.038 176.000 -0.010 0.000 0.975 71 Q CA 1.207 57.003 55.803 -0.012 0.000 0.866 71 Q CB -0.134 28.599 28.738 -0.009 0.000 0.915 71 Q HN 0.610 nan 8.270 nan 0.000 0.440 72 K N 0.776 121.171 120.400 -0.010 0.000 2.009 72 K HA -0.108 4.212 4.320 -0.000 0.000 0.210 72 K C 0.968 177.563 176.600 -0.009 0.000 1.049 72 K CA 0.860 57.142 56.287 -0.007 0.000 0.929 72 K CB -0.121 32.375 32.500 -0.007 0.000 0.714 72 K HN 0.140 nan 8.250 nan 0.000 0.440 76 L N 1.175 122.398 121.223 -0.001 0.000 2.046 76 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 76 L C 2.686 179.559 176.870 0.006 0.000 1.077 76 L CA 2.675 57.517 54.840 0.002 0.000 0.747 76 L CB -0.556 41.503 42.059 0.001 0.000 0.896 76 L HN 0.555 nan 8.230 nan 0.000 0.432 77 A N -1.493 121.330 122.820 0.005 0.000 1.902 77 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 77 A C 2.237 179.831 177.584 0.017 0.000 1.181 77 A CA 1.631 53.675 52.037 0.013 0.000 0.623 77 A CB -0.680 18.324 19.000 0.007 0.000 0.818 77 A HN 0.535 nan 8.150 nan 0.000 0.443 78 Q N -0.783 119.023 119.800 0.011 0.000 2.439 78 Q HA -0.186 4.154 4.340 -0.000 0.000 0.211 78 Q C 1.798 177.806 176.000 0.013 0.000 0.978 78 Q CA 1.514 57.325 55.803 0.013 0.000 0.897 78 Q CB -0.088 28.655 28.738 0.008 0.000 0.956 78 Q HN 0.711 nan 8.270 nan 0.000 0.483 79 Q N 0.335 120.142 119.800 0.012 0.000 2.389 79 Q HA 0.021 4.361 4.340 -0.000 0.000 0.204 79 Q C 0.165 176.173 176.000 0.013 0.000 0.944 79 Q CA 0.271 56.080 55.803 0.011 0.000 0.908 79 Q CB 0.130 28.873 28.738 0.009 0.000 1.002 79 Q HN 0.150 nan 8.270 nan 0.000 0.493 80 N N 0.952 119.663 118.700 0.018 0.000 2.437 80 N HA -0.011 4.729 4.740 -0.000 0.000 0.243 80 N C 0.085 175.608 175.510 0.022 0.000 1.041 80 N CA 0.210 53.273 53.050 0.021 0.000 0.940 80 N CB 0.672 39.176 38.487 0.028 0.000 1.133 80 N HN 0.184 nan 8.380 nan 0.000 0.506 81 E N 2.589 122.798 120.200 0.016 0.000 2.108 81 E HA -0.301 4.049 4.350 -0.000 0.000 0.203 81 E C 0.889 177.499 176.600 0.017 0.000 1.022 81 E CA 1.712 58.121 56.400 0.014 0.000 0.823 81 E CB 0.166 29.871 29.700 0.008 0.000 0.744 81 E HN 0.511 nan 8.360 nan 0.000 0.456 82 K N 0.728 121.138 120.400 0.015 0.000 1.987 82 K HA -0.172 4.148 4.320 -0.000 0.000 0.216 82 K C 2.063 178.682 176.600 0.032 0.000 1.051 82 K CA 0.996 57.291 56.287 0.013 0.000 0.942 82 K CB -0.565 31.939 32.500 0.006 0.000 0.722 82 K HN 0.033 nan 8.250 nan 0.000 0.444 83 L N 0.083 121.336 121.223 0.050 0.000 2.275 83 L HA 0.016 4.356 4.340 -0.000 0.000 0.215 83 L C 1.766 178.680 176.870 0.075 0.000 1.119 83 L CA 1.573 56.465 54.840 0.088 0.000 0.790 83 L CB -0.442 41.678 42.059 0.103 0.000 0.919 83 L HN 0.210 nan 8.230 nan 0.000 0.443 84 A N -0.401 122.448 122.820 0.048 0.000 2.014 84 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 84 A C 2.356 179.962 177.584 0.035 0.000 1.163 84 A CA 1.273 53.332 52.037 0.036 0.000 0.652 84 A CB -0.419 18.596 19.000 0.025 0.000 0.808 84 A HN 0.484 nan 8.150 nan 0.000 0.449 85 R N -0.211 120.310 120.500 0.035 0.000 2.062 85 R HA 0.178 4.518 4.340 -0.000 0.000 0.226 85 R C 1.137 177.462 176.300 0.043 0.000 1.125 85 R CA 0.446 56.564 56.100 0.030 0.000 0.966 85 R CB -0.861 29.452 30.300 0.021 0.000 0.861 85 R HN 0.421 nan 8.270 nan 0.000 0.433 89 L N 0.490 121.728 121.223 0.025 0.000 2.156 89 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 89 L C 2.425 179.305 176.870 0.017 0.000 1.095 89 L CA 1.557 56.407 54.840 0.018 0.000 0.770 89 L CB -0.201 41.863 42.059 0.009 0.000 0.914 89 L HN 0.510 nan 8.230 nan 0.000 0.439 90 E N 0.435 120.649 120.200 0.023 0.000 2.150 90 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 90 E C 1.986 178.599 176.600 0.022 0.000 0.985 90 E CA 1.247 57.659 56.400 0.020 0.000 0.814 90 E CB 0.160 29.878 29.700 0.030 0.000 0.752 90 E HN 0.496 nan 8.360 nan 0.000 0.466 91 Q N 0.099 119.912 119.800 0.021 0.000 2.089 91 Q HA -0.100 4.240 4.340 -0.000 0.000 0.195 91 Q C 1.051 177.065 176.000 0.023 0.000 0.963 91 Q CA 0.553 56.367 55.803 0.019 0.000 0.834 91 Q CB 0.115 28.862 28.738 0.015 0.000 0.906 91 Q HN 0.239 nan 8.270 nan 0.000 0.452 95 I N 2.861 123.446 120.570 0.024 0.000 2.091 95 I HA -0.153 4.017 4.170 -0.000 0.000 0.239 95 I C 2.538 178.667 176.117 0.020 0.000 1.061 95 I CA 2.413 63.725 61.300 0.019 0.000 1.317 95 I CB -0.810 37.200 38.000 0.017 0.000 1.031 95 I HN 0.437 nan 8.210 nan 0.000 0.401 96 T N 0.784 115.353 114.554 0.025 0.000 2.737 96 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 96 T C 1.930 176.642 174.700 0.021 0.000 1.040 96 T CA 1.254 63.368 62.100 0.024 0.000 1.142 96 T CB -0.190 68.698 68.868 0.033 0.000 0.861 96 T HN 0.135 nan 8.240 nan 0.000 0.456 97 I N 1.236 121.821 120.570 0.024 0.000 2.252 97 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 97 I C 2.881 179.001 176.117 0.006 0.000 1.102 97 I CA 0.976 62.285 61.300 0.014 0.000 1.385 97 I CB -1.533 36.478 38.000 0.019 0.000 1.064 97 I HN 0.186 nan 8.210 nan 0.000 0.414 98 A N 0.602 123.427 122.820 0.009 0.000 1.933 98 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 98 A C 2.166 179.752 177.584 0.003 0.000 1.175 98 A CA 1.451 53.492 52.037 0.005 0.000 0.628 98 A CB -0.560 18.445 19.000 0.008 0.000 0.814 98 A HN 0.504 nan 8.150 nan 0.000 0.444 99 E N -0.299 119.904 120.200 0.006 0.000 2.150 99 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 99 E C 1.914 178.514 176.600 0.001 0.000 0.985 99 E CA 1.156 57.559 56.400 0.004 0.000 0.814 99 E CB -0.235 29.469 29.700 0.007 0.000 0.752 99 E HN 0.463 nan 8.360 nan 0.000 0.466 100 V N 1.426 121.339 119.914 -0.001 0.000 2.379 100 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 100 V C 2.242 178.330 176.094 -0.011 0.000 1.044 100 V CA 1.649 63.944 62.300 -0.008 0.000 1.036 100 V CB -0.500 31.315 31.823 -0.013 0.000 0.664 100 V HN 0.199 nan 8.190 nan 0.000 0.453 101 Q N -0.449 119.345 119.800 -0.010 0.000 2.030 101 Q HA -0.305 4.035 4.340 -0.000 0.000 0.204 101 Q C 2.420 178.414 176.000 -0.010 0.000 0.986 101 Q CA 2.039 57.835 55.803 -0.012 0.000 0.843 101 Q CB -0.266 28.466 28.738 -0.010 0.000 0.904 101 Q HN 0.469 nan 8.270 nan 0.000 0.420 102 Q N 0.601 120.398 119.800 -0.006 0.000 2.124 102 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 102 Q C 1.710 177.708 176.000 -0.004 0.000 0.977 102 Q CA 1.300 57.100 55.803 -0.004 0.000 0.850 102 Q CB -0.084 28.653 28.738 -0.001 0.000 0.901 102 Q HN 0.438 nan 8.270 nan 0.000 0.429 103 I N 0.016 120.584 120.570 -0.003 0.000 2.614 103 I HA -0.136 4.034 4.170 -0.000 0.000 0.258 103 I C 1.121 177.235 176.117 -0.005 0.000 1.189 103 I CA 0.206 61.505 61.300 -0.003 0.000 1.462 103 I CB -0.549 37.449 38.000 -0.002 0.000 1.092 103 I HN 0.096 nan 8.210 nan 0.000 0.442 107 P HA -0.047 nan 4.420 nan 0.000 0.218 107 P C 1.240 178.545 177.300 0.009 0.000 1.152 107 P CA 0.816 63.920 63.100 0.007 0.000 0.826 107 P CB 0.219 31.918 31.700 -0.002 0.000 0.790 108 L N 1.149 122.374 121.223 0.004 0.000 2.007 108 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 108 L C 2.282 179.173 176.870 0.035 0.000 1.073 108 L CA 1.974 56.819 54.840 0.007 0.000 0.744 108 L CB -1.657 40.395 42.059 -0.011 0.000 0.898 108 L HN -0.007 nan 8.230 nan 0.000 0.435 109 E N -0.617 119.595 120.200 0.022 0.000 2.130 109 E HA -0.341 4.009 4.350 -0.000 0.000 0.196 109 E C 1.949 178.602 176.600 0.088 0.000 0.998 109 E CA 1.829 58.255 56.400 0.043 0.000 0.806 109 E CB -0.541 29.170 29.700 0.018 0.000 0.738 109 E HN 0.704 nan 8.360 nan 0.000 0.459 110 E N 0.350 120.588 120.200 0.064 0.000 2.051 110 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 110 E C 2.077 178.734 176.600 0.095 0.000 0.991 110 E CA 1.247 57.689 56.400 0.069 0.000 0.799 110 E CB -0.115 29.614 29.700 0.049 0.000 0.748 110 E HN 0.311 nan 8.360 nan 0.000 0.449 111 L N 0.352 121.627 121.223 0.086 0.000 2.027 111 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 111 L C 2.389 179.343 176.870 0.141 0.000 1.074 111 L CA 1.847 56.740 54.840 0.088 0.000 0.745 111 L CB -0.423 41.633 42.059 -0.005 0.000 0.898 111 L HN 0.318 nan 8.230 nan 0.000 0.433 112 H N -0.300 118.793 119.070 0.039 0.000 2.489 112 H HA -0.110 4.446 4.556 -0.000 0.000 0.293 112 H C 1.962 177.328 175.328 0.063 0.000 1.066 112 H CA 1.552 57.628 56.048 0.047 0.000 1.305 112 H CB 0.375 30.151 29.762 0.023 0.000 1.386 112 H HN 0.399 nan 8.280 nan 0.000 0.551 113 R N -0.659 119.920 120.500 0.132 0.000 1.986 113 R HA 0.048 4.388 4.340 -0.000 0.000 0.208 113 R C 2.570 178.901 176.300 0.052 0.000 1.376 113 R CA 0.773 56.917 56.100 0.074 0.000 1.075 113 R CB -0.537 29.822 30.300 0.098 0.000 0.925 113 R HN -0.039 nan 8.270 nan 0.000 0.475 114 S N 0.462 116.209 115.700 0.079 0.000 2.500 114 S HA -0.048 4.422 4.470 -0.000 0.000 0.239 114 S C 0.471 175.131 174.600 0.100 0.000 0.989 114 S CA 0.337 58.579 58.200 0.071 0.000 0.951 114 S CB -0.310 62.932 63.200 0.070 0.000 0.759 114 S HN 0.124 nan 8.310 nan 0.000 0.523 115 F N 0.000 119.939 119.950 -0.018 0.000 2.286 115 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 115 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 115 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 115 F HN 0.000 nan 8.300 nan 0.000 0.574