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 2zop_1_F DATA FIRST_RESID 2 DATA SEQUENCE RTRSQVWAQK AYEKVREAAK GEGRGEYRDX ALKLPVLVRQ AGLSQALAFV DATA SEQUENCE DSRXKEAHKA LGNDLAQVLG YRDLRELAEA AREAELLQYL RLTREVLAAA DATA SEQUENCE EWFKRFAQAL IE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.239 176.300 -0.102 0.000 0.893 2 R CA 0.000 56.052 56.100 -0.081 0.000 0.921 2 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 3 T N -1.216 113.276 114.554 -0.103 0.000 2.754 3 T HA 0.153 4.503 4.350 0.000 0.000 0.286 3 T C 1.171 175.745 174.700 -0.211 0.000 0.997 3 T CA -0.540 61.487 62.100 -0.122 0.000 0.982 3 T CB 1.129 69.951 68.868 -0.077 0.000 1.027 3 T HN 0.636 nan 8.240 nan 0.000 0.529 4 R N 0.410 120.743 120.500 -0.278 0.000 2.083 4 R HA -0.051 4.289 4.340 0.000 0.000 0.237 4 R C 2.650 178.608 176.300 -0.569 0.000 1.137 4 R CA 2.054 57.813 56.100 -0.568 0.000 0.951 4 R CB -1.258 28.660 30.300 -0.636 0.000 0.851 4 R HN 0.702 nan 8.270 nan 0.000 0.434 5 S N 0.373 115.959 115.700 -0.190 0.000 2.368 5 S HA -0.174 4.296 4.470 0.000 0.000 0.225 5 S C 1.826 176.322 174.600 -0.173 0.000 1.030 5 S CA 1.366 59.609 58.200 0.073 0.000 0.999 5 S CB -0.225 63.148 63.200 0.287 0.000 0.844 5 S HN 0.440 nan 8.310 nan 0.000 0.459 6 Q N 0.277 119.973 119.800 -0.173 0.000 2.061 6 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 6 Q C 2.340 178.208 176.000 -0.220 0.000 0.984 6 Q CA 1.510 57.194 55.803 -0.198 0.000 0.846 6 Q CB -0.375 28.285 28.738 -0.131 0.000 0.902 6 Q HN 0.379 nan 8.270 nan 0.000 0.421 7 V N -0.270 119.516 119.914 -0.214 0.000 2.261 7 V HA -0.255 3.865 4.120 0.000 0.000 0.246 7 V C 1.973 178.031 176.094 -0.060 0.000 1.047 7 V CA 1.653 63.859 62.300 -0.157 0.000 1.015 7 V CB -0.699 31.004 31.823 -0.201 0.000 0.642 7 V HN 0.493 nan 8.190 nan 0.000 0.446 8 W N 0.228 121.423 121.300 -0.175 0.000 2.338 8 W HA -0.141 4.519 4.660 -0.000 0.000 0.304 8 W C 2.741 178.998 176.519 -0.437 0.000 1.212 8 W CA 1.564 58.795 57.345 -0.188 0.000 1.264 8 W CB -1.438 27.984 29.460 -0.064 0.000 1.142 8 W HN 0.316 nan 8.180 nan 0.000 0.512 9 A N -0.044 122.401 122.820 -0.625 0.000 1.858 9 A HA -0.272 4.049 4.320 0.000 0.000 0.216 9 A C 2.074 179.490 177.584 -0.280 0.000 1.190 9 A CA 2.109 53.642 52.037 -0.841 0.000 0.617 9 A CB -1.167 17.072 19.000 -1.268 0.000 0.827 9 A HN 0.390 nan 8.150 nan 0.000 0.443 10 Q N -0.147 119.519 119.800 -0.223 0.000 2.030 10 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 10 Q C 2.052 178.019 176.000 -0.056 0.000 0.986 10 Q CA 2.112 57.849 55.803 -0.110 0.000 0.843 10 Q CB -0.187 28.501 28.738 -0.084 0.000 0.904 10 Q HN 0.693 nan 8.270 nan 0.000 0.420 11 K N -0.002 120.373 120.400 -0.042 0.000 2.057 11 K HA -0.130 4.190 4.320 0.000 0.000 0.207 11 K C 2.145 178.689 176.600 -0.094 0.000 1.049 11 K CA 1.195 57.474 56.287 -0.013 0.000 0.931 11 K CB -0.233 32.316 32.500 0.081 0.000 0.714 11 K HN 0.271 nan 8.250 nan 0.000 0.440 12 A N 1.047 123.754 122.820 -0.189 0.000 1.877 12 A HA -0.222 4.098 4.320 0.000 0.000 0.216 12 A C 2.123 179.457 177.584 -0.417 0.000 1.186 12 A CA 1.545 53.215 52.037 -0.612 0.000 0.620 12 A CB -0.870 17.799 19.000 -0.550 0.000 0.822 12 A HN 0.480 nan 8.150 nan 0.000 0.443 13 Y N 0.740 120.734 120.300 -0.510 0.000 2.165 13 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 13 Y C 2.208 177.873 175.900 -0.392 0.000 1.155 13 Y CA 2.256 59.874 58.100 -0.804 0.000 1.164 13 Y CB -0.472 37.301 38.460 -1.145 0.000 0.978 13 Y HN 0.523 nan 8.280 nan 0.000 0.513 14 E N 0.015 119.901 120.200 -0.524 0.000 2.077 14 E HA -0.197 4.154 4.350 0.000 0.000 0.193 14 E C 1.996 178.411 176.600 -0.307 0.000 0.989 14 E CA 1.314 57.430 56.400 -0.473 0.000 0.800 14 E CB 0.026 29.608 29.700 -0.198 0.000 0.746 14 E HN 0.313 nan 8.360 nan 0.000 0.452 15 K N 0.237 120.543 120.400 -0.156 0.000 2.057 15 K HA -0.071 4.249 4.320 0.000 0.000 0.206 15 K C 2.214 178.820 176.600 0.009 0.000 1.050 15 K CA 0.847 57.150 56.287 0.027 0.000 0.935 15 K CB -0.421 32.265 32.500 0.309 0.000 0.715 15 K HN 0.128 nan 8.250 nan 0.000 0.439 16 V N 1.489 121.389 119.914 -0.023 0.000 2.358 16 V HA -0.180 3.940 4.120 0.000 0.000 0.246 16 V C 2.650 178.664 176.094 -0.132 0.000 1.047 16 V CA 1.551 63.874 62.300 0.038 0.000 1.035 16 V CB -0.475 31.453 31.823 0.175 0.000 0.658 16 V HN 0.322 nan 8.190 nan 0.000 0.452 17 R N 0.226 120.551 120.500 -0.292 0.000 2.096 17 R HA -0.233 4.107 4.340 0.000 0.000 0.240 17 R C 2.302 178.475 176.300 -0.212 0.000 1.139 17 R CA 2.274 58.193 56.100 -0.301 0.000 0.952 17 R CB -0.247 29.719 30.300 -0.558 0.000 0.854 17 R HN 0.641 nan 8.270 nan 0.000 0.436 18 E N -0.132 119.939 120.200 -0.216 0.000 2.038 18 E HA -0.210 4.140 4.350 0.000 0.000 0.195 18 E C 2.010 178.499 176.600 -0.185 0.000 1.000 18 E CA 1.336 57.638 56.400 -0.164 0.000 0.803 18 E CB -0.221 29.401 29.700 -0.130 0.000 0.750 18 E HN 0.496 nan 8.360 nan 0.000 0.448 19 A N 1.451 124.102 122.820 -0.282 0.000 1.978 19 A HA -0.146 4.174 4.320 0.000 0.000 0.220 19 A C 2.381 179.780 177.584 -0.307 0.000 1.170 19 A CA 1.686 53.446 52.037 -0.463 0.000 0.636 19 A CB -0.630 17.647 19.000 -1.205 0.000 0.810 19 A HN 0.302 nan 8.150 nan 0.000 0.448 20 A N -0.637 122.061 122.820 -0.203 0.000 1.972 20 A HA -0.103 4.217 4.320 0.000 0.000 0.219 20 A C 1.862 179.402 177.584 -0.072 0.000 1.169 20 A CA 1.962 53.941 52.037 -0.096 0.000 0.635 20 A CB -0.256 18.715 19.000 -0.048 0.000 0.810 20 A HN 0.349 nan 8.150 nan 0.000 0.446 21 K N -0.176 120.172 120.400 -0.087 0.000 2.458 21 K HA 0.227 4.547 4.320 0.000 0.000 0.194 21 K C 0.739 177.305 176.600 -0.056 0.000 1.024 21 K CA 0.549 56.800 56.287 -0.061 0.000 1.108 21 K CB 0.142 32.605 32.500 -0.061 0.000 0.846 21 K HN 0.432 nan 8.250 nan 0.000 0.518 22 G N -0.372 108.385 108.800 -0.071 0.000 2.568 22 G HA2 0.352 4.312 3.960 0.000 0.000 0.313 22 G HA3 0.352 4.312 3.960 0.000 0.000 0.313 22 G C -1.184 173.695 174.900 -0.035 0.000 1.227 22 G CA -0.492 44.575 45.100 -0.055 0.000 0.979 22 G HN 0.027 nan 8.290 nan 0.000 0.486 23 E N -0.799 119.390 120.200 -0.019 0.000 2.383 23 E HA 0.447 4.797 4.350 0.000 0.000 0.264 23 E C 1.206 177.811 176.600 0.008 0.000 1.050 23 E CA 1.119 57.517 56.400 -0.003 0.000 0.896 23 E CB 0.762 30.461 29.700 -0.002 0.000 0.982 23 E HN 1.468 nan 8.360 nan 0.000 0.424 24 G N 3.900 112.716 108.800 0.027 0.000 2.157 24 G HA2 -0.366 3.594 3.960 0.000 0.000 0.248 24 G HA3 -0.366 3.594 3.960 0.000 0.000 0.248 24 G C 0.966 175.925 174.900 0.098 0.000 0.979 24 G CA 0.715 45.849 45.100 0.057 0.000 0.650 24 G HN 0.636 nan 8.290 nan 0.000 0.529 25 R N 0.052 120.589 120.500 0.062 0.000 2.159 25 R HA 0.069 4.409 4.340 0.000 0.000 0.237 25 R C 2.512 178.898 176.300 0.143 0.000 1.131 25 R CA 1.782 57.926 56.100 0.073 0.000 0.982 25 R CB -0.766 29.545 30.300 0.018 0.000 0.868 25 R HN 0.559 nan 8.270 nan 0.000 0.453 26 G N 1.335 110.204 108.800 0.115 0.000 2.408 26 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 26 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 26 G C 0.966 175.958 174.900 0.153 0.000 1.150 26 G CA 0.575 45.746 45.100 0.117 0.000 0.776 26 G HN 0.298 nan 8.290 nan 0.000 0.542 27 E N -0.457 119.855 120.200 0.187 0.000 2.107 27 E HA -0.008 4.342 4.350 0.000 0.000 0.191 27 E C 1.888 178.661 176.600 0.289 0.000 0.982 27 E CA 0.323 56.883 56.400 0.265 0.000 0.809 27 E CB -0.505 29.356 29.700 0.268 0.000 0.756 27 E HN 0.580 nan 8.360 nan 0.000 0.459 28 Y N 1.316 121.703 120.300 0.145 0.000 2.181 28 Y HA -0.218 4.333 4.550 0.000 0.000 0.288 28 Y C 2.477 178.430 175.900 0.089 0.000 1.146 28 Y CA 1.970 60.141 58.100 0.119 0.000 1.164 28 Y CB 0.101 38.621 38.460 0.101 0.000 0.982 28 Y HN -0.088 nan 8.280 nan 0.000 0.515 29 R N 0.764 121.446 120.500 0.304 0.000 2.073 29 R HA -0.118 4.222 4.340 0.000 0.000 0.234 29 R C 0.423 176.766 176.300 0.072 0.000 1.134 29 R CA 1.288 57.507 56.100 0.198 0.000 0.952 29 R CB -0.471 29.936 30.300 0.178 0.000 0.850 29 R HN 0.305 nan 8.270 nan 0.000 0.433 33 L N 0.489 121.699 121.223 -0.022 0.000 2.201 33 L HA 0.121 4.461 4.340 0.000 0.000 0.212 33 L C 1.962 178.801 176.870 -0.050 0.000 1.105 33 L CA 1.969 56.796 54.840 -0.023 0.000 0.775 33 L CB -0.228 41.826 42.059 -0.009 0.000 0.913 33 L HN 0.317 nan 8.230 nan 0.000 0.440 34 K N -1.503 118.855 120.400 -0.070 0.000 2.323 34 K HA 0.091 4.411 4.320 0.000 0.000 0.197 34 K C 1.698 178.240 176.600 -0.098 0.000 1.043 34 K CA 0.144 56.379 56.287 -0.087 0.000 0.997 34 K CB -0.201 32.241 32.500 -0.096 0.000 0.807 34 K HN -0.008 nan 8.250 nan 0.000 0.497 35 L N 1.512 122.679 121.223 -0.095 0.000 2.012 35 L HA -0.092 4.248 4.340 0.000 0.000 0.210 35 L C -1.274 175.539 176.870 -0.095 0.000 1.073 35 L CA 2.000 56.782 54.840 -0.096 0.000 0.748 35 L CB -1.038 40.952 42.059 -0.115 0.000 0.891 35 L HN 0.075 nan 8.230 nan 0.000 0.431 36 P HA -0.180 nan 4.420 nan 0.000 0.215 36 P C 2.145 179.393 177.300 -0.087 0.000 1.157 36 P CA 1.594 64.642 63.100 -0.087 0.000 0.868 36 P CB -0.108 31.543 31.700 -0.083 0.000 0.788 37 V N -0.805 119.056 119.914 -0.087 0.000 2.515 37 V HA -0.187 3.933 4.120 0.000 0.000 0.250 37 V C 2.123 178.157 176.094 -0.099 0.000 1.058 37 V CA 1.496 63.744 62.300 -0.087 0.000 1.064 37 V CB -1.068 30.704 31.823 -0.085 0.000 0.675 37 V HN -0.008 nan 8.190 nan 0.000 0.461 38 L N -0.814 120.338 121.223 -0.118 0.000 2.017 38 L HA -0.142 4.198 4.340 0.000 0.000 0.208 38 L C 2.506 179.316 176.870 -0.100 0.000 1.073 38 L CA 1.655 56.411 54.840 -0.140 0.000 0.745 38 L CB -0.587 41.369 42.059 -0.170 0.000 0.894 38 L HN 0.228 nan 8.230 nan 0.000 0.432 39 V N -0.334 119.528 119.914 -0.088 0.000 2.295 39 V HA -0.287 3.833 4.120 0.000 0.000 0.246 39 V C 2.631 178.685 176.094 -0.067 0.000 1.049 39 V CA 1.720 63.973 62.300 -0.077 0.000 1.024 39 V CB -0.613 31.154 31.823 -0.093 0.000 0.648 39 V HN 0.398 nan 8.190 nan 0.000 0.447 40 R N -0.444 120.015 120.500 -0.069 0.000 2.080 40 R HA -0.204 4.136 4.340 0.000 0.000 0.236 40 R C 2.403 178.676 176.300 -0.045 0.000 1.137 40 R CA 1.989 58.056 56.100 -0.056 0.000 0.943 40 R CB -0.282 29.984 30.300 -0.057 0.000 0.846 40 R HN 0.596 nan 8.270 nan 0.000 0.431 41 Q N -1.158 118.609 119.800 -0.054 0.000 2.250 41 Q HA 0.070 4.410 4.340 0.000 0.000 0.200 41 Q C 1.707 177.681 176.000 -0.043 0.000 0.941 41 Q CA 1.073 56.847 55.803 -0.049 0.000 0.872 41 Q CB 0.405 29.106 28.738 -0.061 0.000 0.965 41 Q HN 0.309 nan 8.270 nan 0.000 0.480 42 A N 0.065 122.854 122.820 -0.051 0.000 2.115 42 A HA 0.466 4.786 4.320 0.000 0.000 0.211 42 A C 0.801 178.384 177.584 -0.002 0.000 1.169 42 A CA 0.755 52.769 52.037 -0.038 0.000 0.787 42 A CB 0.365 19.326 19.000 -0.066 0.000 0.858 42 A HN 0.314 nan 8.150 nan 0.000 0.474 43 G N -1.600 107.201 108.800 0.002 0.000 2.697 43 G HA2 0.088 4.048 3.960 0.000 0.000 0.686 43 G HA3 0.088 4.048 3.960 0.000 0.000 0.686 43 G C 0.131 175.053 174.900 0.037 0.000 1.179 43 G CA -0.185 44.945 45.100 0.050 0.000 0.765 43 G HN 0.894 nan 8.290 nan 0.000 0.649 44 L N 1.701 122.927 121.223 0.005 0.000 1.971 44 L HA -0.045 4.296 4.340 0.000 0.000 0.215 44 L C 2.891 179.785 176.870 0.041 0.000 1.072 44 L CA 3.477 58.281 54.840 -0.060 0.000 0.758 44 L CB -0.968 40.920 42.059 -0.284 0.000 0.889 44 L HN 0.869 nan 8.230 nan 0.000 0.433 45 S N -0.954 114.857 115.700 0.185 0.000 2.374 45 S HA -0.262 4.208 4.470 0.000 0.000 0.227 45 S C 1.877 176.523 174.600 0.078 0.000 1.037 45 S CA 1.629 59.913 58.200 0.141 0.000 1.024 45 S CB -0.315 62.984 63.200 0.166 0.000 0.861 45 S HN 0.561 nan 8.310 nan 0.000 0.456 46 Q N 0.194 120.039 119.800 0.075 0.000 2.079 46 Q HA -0.032 4.308 4.340 0.000 0.000 0.200 46 Q C 2.532 178.572 176.000 0.067 0.000 0.974 46 Q CA 1.284 57.122 55.803 0.057 0.000 0.840 46 Q CB -0.310 28.450 28.738 0.037 0.000 0.898 46 Q HN 0.601 nan 8.270 nan 0.000 0.430 47 A N 0.876 123.718 122.820 0.038 0.000 1.902 47 A HA -0.147 4.174 4.320 0.000 0.000 0.217 47 A C 2.038 179.670 177.584 0.081 0.000 1.181 47 A CA 1.033 53.093 52.037 0.037 0.000 0.623 47 A CB -0.619 18.367 19.000 -0.023 0.000 0.818 47 A HN 0.281 nan 8.150 nan 0.000 0.443 48 L N -0.932 120.311 121.223 0.034 0.000 2.141 48 L HA -0.149 4.191 4.340 0.000 0.000 0.209 48 L C 3.023 179.910 176.870 0.028 0.000 1.094 48 L CA 0.912 55.758 54.840 0.010 0.000 0.763 48 L CB -0.544 41.499 42.059 -0.026 0.000 0.908 48 L HN 0.441 nan 8.230 nan 0.000 0.437 49 A N -0.174 122.678 122.820 0.053 0.000 1.969 49 A HA -0.234 4.086 4.320 0.000 0.000 0.218 49 A C 2.143 179.764 177.584 0.062 0.000 1.169 49 A CA 1.157 53.221 52.037 0.045 0.000 0.635 49 A CB -0.658 18.373 19.000 0.051 0.000 0.810 49 A HN 0.396 nan 8.150 nan 0.000 0.445 50 F N 0.599 120.536 119.950 -0.022 0.000 2.146 50 F HA -0.127 4.401 4.527 0.000 0.000 0.298 50 F C 2.171 177.963 175.800 -0.014 0.000 1.096 50 F CA 1.926 59.915 58.000 -0.018 0.000 1.275 50 F CB -0.228 38.755 39.000 -0.029 0.000 1.008 50 F HN 0.027 nan 8.300 nan 0.000 0.480 51 V N 0.239 120.168 119.914 0.025 0.000 2.307 51 V HA -0.269 3.852 4.120 0.000 0.000 0.245 51 V C 2.120 178.154 176.094 -0.100 0.000 1.045 51 V CA 2.215 64.479 62.300 -0.061 0.000 1.024 51 V CB -0.724 31.099 31.823 -0.000 0.000 0.651 51 V HN 0.304 nan 8.190 nan 0.000 0.449 52 D N 0.121 120.481 120.400 -0.067 0.000 2.264 52 D HA -0.088 4.552 4.640 0.000 0.000 0.208 52 D C 1.251 177.503 176.300 -0.081 0.000 0.966 52 D CA 0.836 54.799 54.000 -0.062 0.000 0.864 52 D CB -0.008 40.767 40.800 -0.042 0.000 0.933 52 D HN 0.413 nan 8.370 nan 0.000 0.499 53 S N 0.224 115.853 115.700 -0.119 0.000 2.694 53 S HA 0.373 4.843 4.470 0.000 0.000 0.211 53 S C 0.030 174.501 174.600 -0.215 0.000 1.328 53 S CA -0.612 57.510 58.200 -0.131 0.000 1.236 53 S CB 0.940 64.081 63.200 -0.098 0.000 1.121 53 S HN 0.069 nan 8.310 nan 0.000 0.517 57 E N 0.972 121.080 120.200 -0.153 0.000 2.058 57 E HA -0.235 4.115 4.350 0.000 0.000 0.194 57 E C 1.621 178.215 176.600 -0.009 0.000 0.997 57 E CA 1.966 58.328 56.400 -0.063 0.000 0.801 57 E CB -0.052 29.625 29.700 -0.038 0.000 0.746 57 E HN 0.588 nan 8.360 nan 0.000 0.450 58 A N 0.614 123.430 122.820 -0.007 0.000 1.908 58 A HA -0.227 4.093 4.320 0.000 0.000 0.218 58 A C 1.807 179.519 177.584 0.214 0.000 1.181 58 A CA 1.834 53.956 52.037 0.143 0.000 0.627 58 A CB -1.021 18.080 19.000 0.167 0.000 0.818 58 A HN 0.481 nan 8.150 nan 0.000 0.445 59 H N -0.611 118.458 119.070 -0.000 0.000 2.321 59 H HA -0.085 4.471 4.556 0.000 0.000 0.300 59 H C 2.114 177.388 175.328 -0.089 0.000 1.087 59 H CA 1.361 57.369 56.048 -0.067 0.000 1.319 59 H CB -0.020 29.692 29.762 -0.083 0.000 1.379 59 H HN 0.433 nan 8.280 nan 0.000 0.501 60 K N 0.688 121.125 120.400 0.062 0.000 2.097 60 K HA -0.090 4.230 4.320 0.000 0.000 0.206 60 K C 2.510 179.119 176.600 0.015 0.000 1.049 60 K CA 0.750 57.041 56.287 0.007 0.000 0.933 60 K CB -0.040 32.455 32.500 -0.009 0.000 0.717 60 K HN 0.209 nan 8.250 nan 0.000 0.442 61 A N 1.486 124.351 122.820 0.076 0.000 1.908 61 A HA -0.190 4.130 4.320 0.000 0.000 0.218 61 A C 2.100 179.759 177.584 0.125 0.000 1.181 61 A CA 1.337 53.466 52.037 0.153 0.000 0.627 61 A CB -0.546 18.623 19.000 0.282 0.000 0.818 61 A HN 0.277 nan 8.150 nan 0.000 0.445 62 L N 0.014 121.174 121.223 -0.104 0.000 2.046 62 L HA -0.023 4.317 4.340 0.000 0.000 0.208 62 L C 2.388 179.048 176.870 -0.351 0.000 1.077 62 L CA 2.388 56.938 54.840 -0.482 0.000 0.747 62 L CB -0.997 40.626 42.059 -0.727 0.000 0.896 62 L HN 0.293 nan 8.230 nan 0.000 0.432 63 G N -0.599 108.072 108.800 -0.216 0.000 2.446 63 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 63 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 63 G C 1.429 176.247 174.900 -0.138 0.000 1.168 63 G CA 0.867 45.857 45.100 -0.183 0.000 0.771 63 G HN 0.475 nan 8.290 nan 0.000 0.551 64 N N 1.349 120.012 118.700 -0.062 0.000 2.120 64 N HA -0.094 4.646 4.740 0.000 0.000 0.188 64 N C 1.772 177.291 175.510 0.014 0.000 1.024 64 N CA 1.400 54.446 53.050 -0.006 0.000 0.852 64 N CB -0.386 38.120 38.487 0.031 0.000 1.003 64 N HN 0.227 nan 8.380 nan 0.000 0.424 65 D N 1.006 121.418 120.400 0.020 0.000 2.104 65 D HA -0.129 4.511 4.640 0.000 0.000 0.194 65 D C 2.116 178.445 176.300 0.049 0.000 0.994 65 D CA 0.476 54.548 54.000 0.119 0.000 0.830 65 D CB -0.466 40.506 40.800 0.287 0.000 0.959 65 D HN 0.124 nan 8.370 nan 0.000 0.452 66 L N 1.090 122.096 121.223 -0.362 0.000 1.989 66 L HA -0.132 4.208 4.340 0.000 0.000 0.211 66 L C 2.174 179.023 176.870 -0.036 0.000 1.071 66 L CA 2.127 56.732 54.840 -0.392 0.000 0.749 66 L CB -0.919 40.794 42.059 -0.575 0.000 0.890 66 L HN -0.002 nan 8.230 nan 0.000 0.431 67 A N -1.087 121.714 122.820 -0.030 0.000 1.917 67 A HA -0.302 4.018 4.320 0.000 0.000 0.219 67 A C 2.193 179.900 177.584 0.205 0.000 1.182 67 A CA 2.124 54.213 52.037 0.086 0.000 0.633 67 A CB -0.670 18.355 19.000 0.042 0.000 0.819 67 A HN 0.711 nan 8.150 nan 0.000 0.448 68 Q N -0.724 119.169 119.800 0.156 0.000 2.079 68 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 68 Q C 2.088 178.202 176.000 0.190 0.000 0.974 68 Q CA 1.436 57.337 55.803 0.163 0.000 0.840 68 Q CB -0.321 28.499 28.738 0.137 0.000 0.898 68 Q HN 0.483 nan 8.270 nan 0.000 0.430 69 V N 1.138 121.199 119.914 0.244 0.000 2.490 69 V HA -0.224 3.896 4.120 0.000 0.000 0.250 69 V C 1.901 178.175 176.094 0.300 0.000 1.061 69 V CA 1.445 63.919 62.300 0.291 0.000 1.064 69 V CB -0.339 31.729 31.823 0.409 0.000 0.670 69 V HN 0.364 nan 8.190 nan 0.000 0.461 70 L N 0.049 121.430 121.223 0.264 0.000 2.599 70 L HA 0.275 4.615 4.340 0.000 0.000 0.230 70 L C 1.702 178.682 176.870 0.184 0.000 1.141 70 L CA 0.860 55.884 54.840 0.306 0.000 0.877 70 L CB -0.309 41.945 42.059 0.324 0.000 1.009 70 L HN 0.541 nan 8.230 nan 0.000 0.447 71 G N -1.540 107.325 108.800 0.109 0.000 2.159 71 G HA2 -0.286 3.674 3.960 0.000 0.000 0.227 71 G HA3 -0.286 3.674 3.960 0.000 0.000 0.227 71 G C -0.055 174.722 174.900 -0.205 0.000 0.986 71 G CA -0.483 44.577 45.100 -0.068 0.000 0.651 71 G HN 0.229 nan 8.290 nan 0.000 0.523 72 Y N -0.540 119.799 120.300 0.065 0.000 2.432 72 Y HA 0.621 5.171 4.550 0.000 0.000 0.322 72 Y C 1.747 177.671 175.900 0.040 0.000 1.246 72 Y CA -0.316 57.811 58.100 0.045 0.000 1.268 72 Y CB 0.726 39.207 38.460 0.034 0.000 1.276 72 Y HN 0.002 nan 8.280 nan 0.000 0.499 73 R N 0.294 120.911 120.500 0.195 0.000 2.075 73 R HA -0.093 4.247 4.340 0.000 0.000 0.232 73 R C -0.787 175.576 176.300 0.104 0.000 1.126 73 R CA 2.062 58.231 56.100 0.116 0.000 0.963 73 R CB -0.067 30.287 30.300 0.091 0.000 0.858 73 R HN 0.993 nan 8.270 nan 0.000 0.435 74 D N -3.025 117.440 120.400 0.109 0.000 2.809 74 D HA -0.077 4.563 4.640 0.000 0.000 0.336 74 D C 0.271 176.586 176.300 0.026 0.000 1.367 74 D CA -0.625 53.412 54.000 0.062 0.000 0.815 74 D CB -0.073 40.752 40.800 0.041 0.000 1.381 74 D HN -0.081 nan 8.370 nan 0.000 0.471 75 L N 0.135 121.352 121.223 -0.010 0.000 2.042 75 L HA 0.013 4.353 4.340 0.000 0.000 0.210 75 L C 2.095 178.934 176.870 -0.052 0.000 1.076 75 L CA 1.812 56.622 54.840 -0.048 0.000 0.749 75 L CB -0.566 41.462 42.059 -0.051 0.000 0.893 75 L HN 0.419 nan 8.230 nan 0.000 0.432 76 R N -0.073 120.412 120.500 -0.026 0.000 2.083 76 R HA -0.215 4.125 4.340 0.000 0.000 0.237 76 R C 2.274 178.559 176.300 -0.025 0.000 1.137 76 R CA 1.853 57.940 56.100 -0.021 0.000 0.951 76 R CB -0.629 29.668 30.300 -0.004 0.000 0.851 76 R HN 0.628 nan 8.270 nan 0.000 0.434 77 E N 0.328 120.526 120.200 -0.004 0.000 2.072 77 E HA -0.171 4.179 4.350 0.000 0.000 0.191 77 E C 1.994 178.519 176.600 -0.125 0.000 0.985 77 E CA 0.778 57.188 56.400 0.017 0.000 0.801 77 E CB -0.061 29.716 29.700 0.127 0.000 0.750 77 E HN 0.080 nan 8.360 nan 0.000 0.452 78 L N 0.854 121.928 121.223 -0.249 0.000 2.017 78 L HA -0.097 4.244 4.340 0.000 0.000 0.208 78 L C 2.239 178.915 176.870 -0.324 0.000 1.073 78 L CA 2.292 56.798 54.840 -0.557 0.000 0.745 78 L CB -0.741 41.079 42.059 -0.399 0.000 0.894 78 L HN 0.144 nan 8.230 nan 0.000 0.432 79 A N -0.828 121.891 122.820 -0.168 0.000 1.933 79 A HA -0.256 4.064 4.320 0.000 0.000 0.218 79 A C 2.323 179.873 177.584 -0.058 0.000 1.175 79 A CA 1.705 53.688 52.037 -0.090 0.000 0.628 79 A CB -0.731 18.238 19.000 -0.053 0.000 0.814 79 A HN 0.673 nan 8.150 nan 0.000 0.444 80 E N 0.022 120.189 120.200 -0.056 0.000 2.047 80 E HA -0.110 4.240 4.350 0.000 0.000 0.191 80 E C 2.124 178.718 176.600 -0.009 0.000 0.987 80 E CA 1.058 57.448 56.400 -0.018 0.000 0.799 80 E CB -0.303 29.398 29.700 0.001 0.000 0.752 80 E HN 0.502 nan 8.360 nan 0.000 0.449 81 A N 1.270 124.062 122.820 -0.046 0.000 1.940 81 A HA -0.156 4.164 4.320 0.000 0.000 0.219 81 A C 2.404 180.003 177.584 0.024 0.000 1.176 81 A CA 2.008 54.041 52.037 -0.006 0.000 0.631 81 A CB -0.836 18.117 19.000 -0.080 0.000 0.814 81 A HN 0.447 nan 8.150 nan 0.000 0.446 82 A N -0.450 122.370 122.820 -0.001 0.000 1.898 82 A HA -0.128 4.192 4.320 0.000 0.000 0.216 82 A C 2.254 179.956 177.584 0.197 0.000 1.181 82 A CA 1.423 53.537 52.037 0.129 0.000 0.620 82 A CB -0.428 18.625 19.000 0.088 0.000 0.819 82 A HN 0.539 nan 8.150 nan 0.000 0.442 83 R N -0.264 120.287 120.500 0.086 0.000 2.092 83 R HA -0.089 4.251 4.340 0.000 0.000 0.231 83 R C 1.715 178.026 176.300 0.018 0.000 1.119 83 R CA 1.493 57.613 56.100 0.033 0.000 0.970 83 R CB -0.214 30.093 30.300 0.013 0.000 0.864 83 R HN 0.672 nan 8.270 nan 0.000 0.440 84 E N 0.335 120.558 120.200 0.038 0.000 2.435 84 E HA 0.076 4.427 4.350 0.000 0.000 0.195 84 E C 0.083 176.713 176.600 0.050 0.000 1.029 84 E CA -0.086 56.335 56.400 0.035 0.000 0.865 84 E CB 0.366 30.091 29.700 0.042 0.000 0.833 84 E HN 0.215 nan 8.360 nan 0.000 0.510 85 A N 1.876 124.747 122.820 0.085 0.000 2.388 85 A HA 0.100 4.420 4.320 0.000 0.000 0.257 85 A C 0.391 178.021 177.584 0.078 0.000 1.095 85 A CA -0.438 51.665 52.037 0.111 0.000 0.791 85 A CB 0.488 19.600 19.000 0.186 0.000 1.029 85 A HN -0.076 nan 8.150 nan 0.000 0.489 86 E N 0.674 120.916 120.200 0.069 0.000 2.376 86 E HA 0.079 4.429 4.350 0.000 0.000 0.254 86 E C 1.237 177.881 176.600 0.074 0.000 1.213 86 E CA -0.582 55.843 56.400 0.042 0.000 0.945 86 E CB 0.416 30.139 29.700 0.038 0.000 1.057 86 E HN 0.591 nan 8.360 nan 0.000 0.479 87 L N 1.326 122.576 121.223 0.044 0.000 1.978 87 L HA -0.257 4.083 4.340 0.000 0.000 0.218 87 L C 2.155 179.103 176.870 0.130 0.000 1.075 87 L CA 1.838 56.725 54.840 0.077 0.000 0.767 87 L CB -0.803 41.279 42.059 0.039 0.000 0.890 87 L HN 0.556 nan 8.230 nan 0.000 0.434 88 L N -1.446 119.831 121.223 0.091 0.000 2.017 88 L HA -0.256 4.084 4.340 0.000 0.000 0.208 88 L C 2.572 179.501 176.870 0.098 0.000 1.073 88 L CA 1.312 56.203 54.840 0.084 0.000 0.745 88 L CB -0.615 41.480 42.059 0.060 0.000 0.894 88 L HN 0.312 nan 8.230 nan 0.000 0.432 89 Q N -1.210 118.655 119.800 0.107 0.000 2.167 89 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 89 Q C 1.894 177.972 176.000 0.130 0.000 0.970 89 Q CA 1.403 57.271 55.803 0.109 0.000 0.855 89 Q CB -0.493 28.309 28.738 0.107 0.000 0.911 89 Q HN 0.459 nan 8.270 nan 0.000 0.438 90 Y N 0.537 120.854 120.300 0.028 0.000 2.163 90 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 90 Y C 1.547 177.459 175.900 0.019 0.000 1.136 90 Y CA 1.347 59.458 58.100 0.018 0.000 1.147 90 Y CB -0.069 38.396 38.460 0.009 0.000 0.987 90 Y HN 0.037 nan 8.280 nan 0.000 0.509 91 L N -0.196 121.077 121.223 0.084 0.000 2.093 91 L HA -0.200 4.140 4.340 0.000 0.000 0.208 91 L C 2.693 179.544 176.870 -0.033 0.000 1.085 91 L CA 1.692 56.531 54.840 -0.002 0.000 0.755 91 L CB -0.639 41.461 42.059 0.068 0.000 0.904 91 L HN 0.159 nan 8.230 nan 0.000 0.435 92 R N 0.597 121.105 120.500 0.014 0.000 2.073 92 R HA -0.202 4.138 4.340 0.000 0.000 0.234 92 R C 2.373 178.683 176.300 0.017 0.000 1.134 92 R CA 1.450 57.570 56.100 0.034 0.000 0.952 92 R CB -0.268 30.070 30.300 0.063 0.000 0.850 92 R HN 0.190 nan 8.270 nan 0.000 0.433 93 L N 0.917 122.131 121.223 -0.015 0.000 2.083 93 L HA -0.126 4.214 4.340 0.000 0.000 0.209 93 L C 1.898 178.697 176.870 -0.119 0.000 1.083 93 L CA 2.054 56.874 54.840 -0.033 0.000 0.752 93 L CB -0.703 41.324 42.059 -0.053 0.000 0.899 93 L HN 0.155 nan 8.230 nan 0.000 0.433 94 T N -0.463 113.957 114.554 -0.223 0.000 2.746 94 T HA -0.188 4.162 4.350 0.000 0.000 0.267 94 T C 1.994 176.618 174.700 -0.128 0.000 1.039 94 T CA 1.761 63.716 62.100 -0.242 0.000 1.142 94 T CB -0.183 68.497 68.868 -0.312 0.000 0.866 94 T HN 0.374 nan 8.240 nan 0.000 0.444 95 R N 0.827 121.287 120.500 -0.066 0.000 2.092 95 R HA -0.033 4.307 4.340 0.000 0.000 0.231 95 R C 2.562 178.862 176.300 -0.001 0.000 1.119 95 R CA 1.281 57.373 56.100 -0.013 0.000 0.970 95 R CB -0.138 30.183 30.300 0.035 0.000 0.864 95 R HN 0.549 nan 8.270 nan 0.000 0.440 96 E N 0.070 120.282 120.200 0.020 0.000 2.047 96 E HA -0.149 4.201 4.350 0.000 0.000 0.191 96 E C 2.038 178.484 176.600 -0.256 0.000 0.987 96 E CA 1.334 57.728 56.400 -0.010 0.000 0.799 96 E CB -0.028 29.765 29.700 0.154 0.000 0.752 96 E HN 0.079 nan 8.360 nan 0.000 0.449 97 V N 1.398 121.212 119.914 -0.167 0.000 2.343 97 V HA -0.236 3.884 4.120 0.000 0.000 0.247 97 V C 2.278 178.260 176.094 -0.187 0.000 1.051 97 V CA 1.247 63.434 62.300 -0.189 0.000 1.036 97 V CB -0.346 31.381 31.823 -0.160 0.000 0.654 97 V HN 0.199 nan 8.190 nan 0.000 0.451 98 L N 0.404 121.538 121.223 -0.149 0.000 2.046 98 L HA -0.093 4.247 4.340 0.000 0.000 0.208 98 L C 2.475 179.271 176.870 -0.123 0.000 1.077 98 L CA 2.325 57.094 54.840 -0.119 0.000 0.747 98 L CB -1.042 40.963 42.059 -0.089 0.000 0.896 98 L HN 0.268 nan 8.230 nan 0.000 0.432 99 A N -1.029 121.707 122.820 -0.140 0.000 1.873 99 A HA -0.072 4.248 4.320 0.000 0.000 0.215 99 A C 2.431 179.940 177.584 -0.124 0.000 1.186 99 A CA 1.669 53.653 52.037 -0.088 0.000 0.616 99 A CB -1.079 17.975 19.000 0.090 0.000 0.823 99 A HN 0.464 nan 8.150 nan 0.000 0.442 100 A N -0.110 122.442 122.820 -0.446 0.000 1.902 100 A HA 0.153 4.474 4.320 0.000 0.000 0.217 100 A C 2.473 180.149 177.584 0.153 0.000 1.181 100 A CA 2.080 53.952 52.037 -0.275 0.000 0.623 100 A CB -0.984 17.665 19.000 -0.585 0.000 0.818 100 A HN 1.082 nan 8.150 nan 0.000 0.443 101 A N -0.749 122.081 122.820 0.016 0.000 1.972 101 A HA -0.132 4.188 4.320 0.000 0.000 0.219 101 A C 1.956 179.593 177.584 0.088 0.000 1.169 101 A CA 1.667 53.743 52.037 0.065 0.000 0.635 101 A CB -0.363 18.599 19.000 -0.064 0.000 0.810 101 A HN 0.437 nan 8.150 nan 0.000 0.446 102 E N -0.743 119.438 120.200 -0.031 0.000 2.106 102 E HA -0.193 4.157 4.350 0.000 0.000 0.192 102 E C 1.746 178.241 176.600 -0.175 0.000 0.984 102 E CA 0.915 57.219 56.400 -0.161 0.000 0.806 102 E CB -0.340 29.171 29.700 -0.316 0.000 0.750 102 E HN 0.864 nan 8.360 nan 0.000 0.458 103 W N -0.105 121.206 121.300 0.019 0.000 2.358 103 W HA -0.142 4.518 4.660 0.000 0.000 0.303 103 W C 2.176 178.699 176.519 0.007 0.000 1.208 103 W CA 0.438 57.761 57.345 -0.035 0.000 1.274 103 W CB -0.628 28.891 29.460 0.099 0.000 1.138 103 W HN 0.033 nan 8.180 nan 0.000 0.515 104 F N 0.664 120.796 119.950 0.304 0.000 2.134 104 F HA -0.203 4.324 4.527 0.000 0.000 0.299 104 F C 2.504 178.399 175.800 0.157 0.000 1.097 104 F CA 2.028 60.185 58.000 0.262 0.000 1.264 104 F CB -0.827 38.255 39.000 0.136 0.000 1.001 104 F HN -0.236 nan 8.300 nan 0.000 0.479 105 K N 0.100 120.633 120.400 0.221 0.000 2.009 105 K HA -0.212 4.108 4.320 0.000 0.000 0.210 105 K C 2.337 178.956 176.600 0.031 0.000 1.049 105 K CA 1.371 57.709 56.287 0.085 0.000 0.929 105 K CB 0.006 32.503 32.500 -0.005 0.000 0.714 105 K HN -0.021 nan 8.250 nan 0.000 0.440 106 R N -0.071 120.376 120.500 -0.087 0.000 2.075 106 R HA -0.091 4.249 4.340 0.000 0.000 0.232 106 R C 2.295 178.529 176.300 -0.110 0.000 1.126 106 R CA 1.291 57.276 56.100 -0.192 0.000 0.963 106 R CB -0.852 29.196 30.300 -0.420 0.000 0.858 106 R HN 0.275 nan 8.270 nan 0.000 0.435 107 F N 0.662 120.714 119.950 0.171 0.000 2.325 107 F HA 0.039 4.566 4.527 0.000 0.000 0.299 107 F C 2.414 178.313 175.800 0.166 0.000 1.090 107 F CA 0.653 58.761 58.000 0.181 0.000 1.392 107 F CB -0.817 38.303 39.000 0.200 0.000 1.053 107 F HN 0.039 nan 8.300 nan 0.000 0.521 108 A N -0.404 122.615 122.820 0.331 0.000 1.897 108 A HA -0.220 4.100 4.320 0.000 0.000 0.215 108 A C 2.228 179.927 177.584 0.191 0.000 1.181 108 A CA 1.487 53.694 52.037 0.284 0.000 0.620 108 A CB -0.899 18.278 19.000 0.295 0.000 0.821 108 A HN 0.415 nan 8.150 nan 0.000 0.443 109 Q N -0.421 119.462 119.800 0.138 0.000 2.096 109 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 109 Q C 2.093 178.153 176.000 0.100 0.000 0.982 109 Q CA 1.860 57.716 55.803 0.089 0.000 0.850 109 Q CB -0.296 28.466 28.738 0.040 0.000 0.901 109 Q HN 0.600 nan 8.270 nan 0.000 0.422 110 A N 0.249 123.149 122.820 0.134 0.000 1.878 110 A HA 0.002 4.322 4.320 0.000 0.000 0.213 110 A C 1.932 179.609 177.584 0.156 0.000 1.192 110 A CA 0.782 52.906 52.037 0.146 0.000 0.619 110 A CB -0.310 18.807 19.000 0.194 0.000 0.837 110 A HN 0.409 nan 8.150 nan 0.000 0.446 111 L N -0.555 120.784 121.223 0.192 0.000 2.375 111 L HA 0.249 4.589 4.340 0.000 0.000 0.215 111 L C 0.079 177.014 176.870 0.109 0.000 1.108 111 L CA 0.174 55.105 54.840 0.152 0.000 0.830 111 L CB -0.152 42.006 42.059 0.166 0.000 0.959 111 L HN 0.214 nan 8.230 nan 0.000 0.457 112 I N 0.130 120.773 120.570 0.120 0.000 2.359 112 I HA 0.152 4.322 4.170 0.000 0.000 0.294 112 I C 0.370 176.538 176.117 0.084 0.000 0.987 112 I CA -0.489 60.870 61.300 0.098 0.000 1.225 112 I CB 1.413 39.492 38.000 0.131 0.000 1.366 112 I HN 0.056 nan 8.210 nan 0.000 0.466 113 E N 0.000 120.239 120.200 0.065 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.433 56.400 0.055 0.000 0.976 113 E CB 0.000 29.726 29.700 0.043 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440