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 3d5i_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADPALADVcR TKLPSQAQDT LALIAKNGPY PYNRDGVVFE NRESRLPKKG DATA SEQUENCE NGYYHEFTVV TPGSNDRGTR RVVTGGYGEQ YWSPDHYATF QEIDPRc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 2.443 122.853 120.400 0.017 0.000 2.443 2 D HA 0.371 5.011 4.640 -0.000 0.000 0.239 2 D C -1.762 174.553 176.300 0.026 0.000 1.136 2 D CA 0.248 54.259 54.000 0.019 0.000 0.879 2 D CB 0.395 41.209 40.800 0.024 0.000 1.195 2 D HN 0.414 nan 8.370 nan 0.000 0.443 3 P HA 0.141 nan 4.420 nan 0.000 0.268 3 P C -0.893 176.434 177.300 0.045 0.000 1.204 3 P CA -0.380 62.739 63.100 0.031 0.000 0.768 3 P CB 0.532 32.249 31.700 0.029 0.000 0.842 4 A N 4.208 127.057 122.820 0.049 0.000 2.440 4 A HA 0.374 4.694 4.320 -0.000 0.000 0.251 4 A C 0.286 177.917 177.584 0.078 0.000 1.089 4 A CA -0.396 51.678 52.037 0.062 0.000 0.779 4 A CB -0.213 18.819 19.000 0.053 0.000 1.022 4 A HN 0.578 nan 8.150 nan 0.000 0.492 5 L N 1.586 122.871 121.223 0.104 0.000 2.344 5 L HA 0.593 4.933 4.340 -0.000 0.000 0.272 5 L C 0.880 177.824 176.870 0.123 0.000 1.035 5 L CA -0.697 54.222 54.840 0.132 0.000 0.807 5 L CB 1.599 43.775 42.059 0.194 0.000 1.237 5 L HN 0.813 nan 8.230 nan 0.000 0.442 6 A N 1.215 124.109 122.820 0.124 0.000 2.425 6 A HA 0.257 4.577 4.320 -0.000 0.000 0.249 6 A C -0.571 177.091 177.584 0.129 0.000 1.084 6 A CA -0.387 51.717 52.037 0.111 0.000 0.781 6 A CB 0.023 19.086 19.000 0.104 0.000 1.019 6 A HN 0.665 nan 8.150 nan 0.000 0.490 7 D N 0.044 120.503 120.400 0.100 0.000 2.253 7 D HA 0.475 5.115 4.640 -0.000 0.000 0.249 7 D C -0.687 175.667 176.300 0.090 0.000 1.049 7 D CA 0.086 54.140 54.000 0.089 0.000 0.929 7 D CB 1.811 42.645 40.800 0.058 0.000 1.176 7 D HN 0.280 nan 8.370 nan 0.000 0.437 8 V N 1.649 121.615 119.914 0.087 0.000 2.760 8 V HA 0.246 4.365 4.120 -0.000 0.000 0.309 8 V C -0.631 175.475 176.094 0.021 0.000 1.077 8 V CA -0.709 61.630 62.300 0.064 0.000 0.910 8 V CB 1.598 33.482 31.823 0.101 0.000 1.008 8 V HN 0.719 nan 8.190 nan 0.000 0.424 9 c N 6.381 124.981 118.600 0.000 0.000 2.653 9 c HA 0.206 4.776 4.570 -0.000 0.000 0.421 9 c C 2.088 176.150 174.090 -0.047 0.000 1.334 9 c CA -0.152 56.166 56.329 -0.019 0.000 1.885 9 c CB 0.208 42.707 42.510 -0.018 0.000 2.645 9 c HN 1.042 nan 8.230 nan 0.000 0.601 10 R N 1.765 122.235 120.500 -0.050 0.000 2.103 10 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 10 R C 1.932 178.178 176.300 -0.091 0.000 1.142 10 R CA 2.540 58.596 56.100 -0.074 0.000 0.960 10 R CB -0.815 29.451 30.300 -0.056 0.000 0.858 10 R HN 0.930 nan 8.270 nan 0.000 0.439 11 T N -0.968 113.546 114.554 -0.067 0.000 3.085 11 T HA 0.047 4.397 4.350 -0.000 0.000 0.263 11 T C 1.474 176.130 174.700 -0.072 0.000 1.127 11 T CA 0.727 62.788 62.100 -0.065 0.000 1.103 11 T CB 0.065 68.906 68.868 -0.045 0.000 0.921 11 T HN 0.285 nan 8.240 nan 0.000 0.510 12 K N 0.390 120.745 120.400 -0.076 0.000 2.404 12 K HA 0.302 4.622 4.320 -0.000 0.000 0.194 12 K C 0.317 176.841 176.600 -0.128 0.000 1.023 12 K CA -0.131 56.111 56.287 -0.075 0.000 1.094 12 K CB 0.015 32.489 32.500 -0.044 0.000 0.841 12 K HN 0.370 nan 8.250 nan 0.000 0.523 13 L N 2.393 123.496 121.223 -0.201 0.000 2.452 13 L HA 0.136 4.475 4.340 -0.000 0.000 0.267 13 L C -2.048 174.641 176.870 -0.303 0.000 1.188 13 L CA -2.132 52.486 54.840 -0.371 0.000 0.821 13 L CB -0.054 41.722 42.059 -0.472 0.000 1.102 13 L HN -0.139 nan 8.230 nan 0.000 0.470 14 P HA -0.060 nan 4.420 nan 0.000 0.265 14 P C 0.456 177.645 177.300 -0.185 0.000 1.187 14 P CA 0.045 63.014 63.100 -0.218 0.000 0.766 14 P CB 0.599 32.179 31.700 -0.201 0.000 0.820 15 S N 2.341 117.979 115.700 -0.103 0.000 2.382 15 S HA -0.232 4.238 4.470 -0.000 0.000 0.228 15 S C 1.586 176.147 174.600 -0.065 0.000 1.027 15 S CA 0.993 59.147 58.200 -0.077 0.000 0.991 15 S CB -0.833 62.340 63.200 -0.045 0.000 0.823 15 S HN 0.526 nan 8.310 nan 0.000 0.469 16 Q N 1.729 121.501 119.800 -0.047 0.000 2.124 16 Q HA 0.055 4.394 4.340 -0.000 0.000 0.202 16 Q C 2.366 178.355 176.000 -0.019 0.000 0.977 16 Q CA 1.552 57.351 55.803 -0.007 0.000 0.850 16 Q CB -1.220 27.538 28.738 0.033 0.000 0.901 16 Q HN 0.700 nan 8.270 nan 0.000 0.429 17 A N 1.638 124.385 122.820 -0.122 0.000 1.898 17 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 17 A C 2.201 179.709 177.584 -0.126 0.000 1.181 17 A CA 1.437 53.362 52.037 -0.187 0.000 0.620 17 A CB -0.499 18.107 19.000 -0.657 0.000 0.819 17 A HN 0.450 nan 8.150 nan 0.000 0.442 18 Q N -0.395 119.321 119.800 -0.139 0.000 2.170 18 Q HA -0.184 4.156 4.340 -0.000 0.000 0.203 18 Q C 1.333 177.305 176.000 -0.046 0.000 0.976 18 Q CA 1.383 57.131 55.803 -0.092 0.000 0.858 18 Q CB -0.215 28.468 28.738 -0.092 0.000 0.907 18 Q HN 0.593 nan 8.270 nan 0.000 0.433 19 D N -0.137 120.247 120.400 -0.027 0.000 2.117 19 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 19 D C 1.839 178.153 176.300 0.024 0.000 0.987 19 D CA 1.412 55.411 54.000 -0.000 0.000 0.829 19 D CB -0.313 40.495 40.800 0.014 0.000 0.961 19 D HN 0.166 nan 8.370 nan 0.000 0.460 20 T N 1.319 115.902 114.554 0.048 0.000 2.746 20 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 20 T C 2.214 176.923 174.700 0.015 0.000 1.039 20 T CA 0.560 62.711 62.100 0.084 0.000 1.142 20 T CB -0.275 68.677 68.868 0.139 0.000 0.866 20 T HN 0.133 nan 8.240 nan 0.000 0.444 21 L N 0.756 121.970 121.223 -0.015 0.000 2.042 21 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 21 L C 3.084 179.926 176.870 -0.047 0.000 1.076 21 L CA 1.334 56.145 54.840 -0.049 0.000 0.749 21 L CB -0.757 41.277 42.059 -0.042 0.000 0.893 21 L HN 0.257 nan 8.230 nan 0.000 0.432 22 A N 0.022 122.824 122.820 -0.029 0.000 1.902 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 22 A C 2.281 179.849 177.584 -0.027 0.000 1.181 22 A CA 1.325 53.345 52.037 -0.029 0.000 0.623 22 A CB -0.633 18.352 19.000 -0.025 0.000 0.818 22 A HN 0.345 nan 8.150 nan 0.000 0.443 23 L N -0.643 120.577 121.223 -0.004 0.000 2.046 23 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 23 L C 2.517 179.402 176.870 0.025 0.000 1.077 23 L CA 1.384 56.224 54.840 -0.000 0.000 0.747 23 L CB -0.498 41.627 42.059 0.110 0.000 0.896 23 L HN 0.407 nan 8.230 nan 0.000 0.432 24 I N -0.210 120.375 120.570 0.026 0.000 2.127 24 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 24 I C 2.816 178.906 176.117 -0.045 0.000 1.075 24 I CA 1.292 62.542 61.300 -0.082 0.000 1.334 24 I CB -0.513 37.256 38.000 -0.384 0.000 1.040 24 I HN 0.211 nan 8.210 nan 0.000 0.405 25 A N 0.363 123.151 122.820 -0.054 0.000 1.917 25 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 25 A C 2.309 179.872 177.584 -0.034 0.000 1.182 25 A CA 1.753 53.767 52.037 -0.039 0.000 0.633 25 A CB -0.526 18.452 19.000 -0.037 0.000 0.819 25 A HN 0.323 nan 8.150 nan 0.000 0.448 26 K N -1.401 118.971 120.400 -0.047 0.000 2.439 26 K HA -0.101 4.219 4.320 -0.000 0.000 0.197 26 K C 0.223 176.779 176.600 -0.074 0.000 1.041 26 K CA 0.544 56.793 56.287 -0.064 0.000 0.970 26 K CB -0.121 32.326 32.500 -0.089 0.000 0.773 26 K HN 0.499 nan 8.250 nan 0.000 0.479 27 N N 0.267 118.940 118.700 -0.044 0.000 2.714 27 N HA -0.186 4.553 4.740 -0.000 0.000 0.253 27 N C -0.239 175.141 175.510 -0.217 0.000 1.024 27 N CA 1.057 54.104 53.050 -0.004 0.000 0.726 27 N CB -1.280 37.221 38.487 0.023 0.000 0.908 27 N HN 0.533 nan 8.380 nan 0.000 0.542 28 G N -1.093 107.318 108.800 -0.649 0.000 2.741 28 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.222 28 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.222 28 G C -2.740 171.891 174.900 -0.448 0.000 1.364 28 G CA -0.362 44.088 45.100 -1.083 0.000 0.866 28 G HN 0.485 nan 8.290 nan 0.000 0.555 29 P HA 0.545 nan 4.420 nan 0.000 0.278 29 P C -0.824 176.256 177.300 -0.367 0.000 1.238 29 P CA -0.274 62.631 63.100 -0.326 0.000 0.794 29 P CB 0.386 32.007 31.700 -0.131 0.000 0.955 30 Y N 1.919 122.259 120.300 0.065 0.000 2.376 30 Y HA 0.256 4.806 4.550 0.000 0.000 0.325 30 Y C -0.447 175.461 175.900 0.013 0.000 1.199 30 Y CA -1.610 56.541 58.100 0.086 0.000 1.206 30 Y CB 0.347 38.915 38.460 0.181 0.000 1.229 30 Y HN 0.380 nan 8.280 nan 0.000 0.480 31 P HA -0.127 nan 4.420 nan 0.000 0.219 31 P C -0.729 176.389 177.300 -0.304 0.000 1.150 31 P CA 1.407 64.400 63.100 -0.179 0.000 0.814 31 P CB 0.306 31.800 31.700 -0.343 0.000 0.787 32 Y N -0.494 119.904 120.300 0.165 0.000 2.387 32 Y HA 0.288 4.838 4.550 0.000 0.000 0.336 32 Y C 1.809 177.775 175.900 0.110 0.000 1.067 32 Y CA -0.938 57.230 58.100 0.115 0.000 1.114 32 Y CB 0.464 38.980 38.460 0.092 0.000 1.208 32 Y HN -0.233 nan 8.280 nan 0.000 0.458 33 N N 1.339 120.187 118.700 0.247 0.000 2.289 33 N HA -0.137 4.603 4.740 -0.000 0.000 0.184 33 N C 1.248 176.829 175.510 0.119 0.000 1.016 33 N CA 1.059 54.203 53.050 0.157 0.000 0.872 33 N CB 0.184 38.743 38.487 0.119 0.000 0.973 33 N HN 0.673 nan 8.380 nan 0.000 0.433 34 R N 0.542 121.116 120.500 0.123 0.000 2.313 34 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 34 R C -0.501 175.780 176.300 -0.031 0.000 0.958 34 R CA 0.023 56.149 56.100 0.044 0.000 1.047 34 R CB 0.057 30.377 30.300 0.033 0.000 0.955 34 R HN 0.166 nan 8.270 nan 0.000 0.481 35 D N 0.460 120.855 120.400 -0.007 0.000 2.450 35 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 35 D C 1.250 177.221 176.300 -0.548 0.000 1.162 35 D CA 1.066 54.914 54.000 -0.253 0.000 0.879 35 D CB 1.033 41.774 40.800 -0.098 0.000 1.163 35 D HN 0.346 nan 8.370 nan 0.000 0.472 36 G N 1.097 109.189 108.800 -1.180 0.000 2.176 36 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.253 36 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.253 36 G C 0.520 175.236 174.900 -0.308 0.000 0.979 36 G CA 0.262 44.784 45.100 -0.963 0.000 0.641 36 G HN 0.740 nan 8.290 nan 0.000 0.530 37 V N -0.554 119.244 119.914 -0.193 0.000 2.999 37 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 37 V C 1.360 177.493 176.094 0.064 0.000 1.084 37 V CA -0.508 61.787 62.300 -0.009 0.000 1.155 37 V CB 1.317 33.133 31.823 -0.011 0.000 0.975 37 V HN 0.741 nan 8.190 nan 0.000 0.490 38 V N 4.631 124.586 119.914 0.069 0.000 2.599 38 V HA 0.072 4.192 4.120 -0.000 0.000 0.300 38 V C 0.106 176.165 176.094 -0.058 0.000 1.034 38 V CA 0.342 62.573 62.300 -0.116 0.000 1.115 38 V CB -0.042 31.702 31.823 -0.131 0.000 0.934 38 V HN 0.811 nan 8.190 nan 0.000 0.485 39 F N 4.131 123.956 119.950 -0.208 0.000 2.391 39 F HA 0.321 4.848 4.527 -0.000 0.000 0.359 39 F C 1.224 176.926 175.800 -0.164 0.000 1.122 39 F CA -0.203 57.666 58.000 -0.218 0.000 1.120 39 F CB 0.964 39.817 39.000 -0.245 0.000 1.142 39 F HN 0.668 nan 8.300 nan 0.000 0.483 40 E N 2.692 122.470 120.200 -0.704 0.000 2.358 40 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 40 E C 0.438 176.724 176.600 -0.524 0.000 1.010 40 E CA 0.489 56.606 56.400 -0.471 0.000 0.856 40 E CB -0.052 29.418 29.700 -0.385 0.000 0.795 40 E HN 0.754 nan 8.360 nan 0.000 0.504 41 N N 0.673 118.736 118.700 -1.062 0.000 2.758 41 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 41 N C 0.271 175.554 175.510 -0.379 0.000 1.076 41 N CA 0.495 53.146 53.050 -0.665 0.000 0.696 41 N CB -0.811 37.497 38.487 -0.298 0.000 0.979 41 N HN 0.166 nan 8.380 nan 0.000 0.550 42 R N -0.093 120.160 120.500 -0.412 0.000 2.091 42 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 42 R C 0.930 177.143 176.300 -0.144 0.000 1.136 42 R CA 1.840 57.800 56.100 -0.234 0.000 0.959 42 R CB -0.123 30.047 30.300 -0.217 0.000 0.856 42 R HN 0.449 nan 8.270 nan 0.000 0.437 43 E N 0.088 120.216 120.200 -0.120 0.000 2.511 43 E HA 0.042 4.391 4.350 -0.000 0.000 0.196 43 E C 0.218 176.797 176.600 -0.035 0.000 1.066 43 E CA 0.122 56.494 56.400 -0.047 0.000 0.871 43 E CB 0.363 30.067 29.700 0.007 0.000 0.863 43 E HN 0.051 nan 8.360 nan 0.000 0.520 44 S N -0.419 115.240 115.700 -0.068 0.000 3.521 44 S HA -0.281 4.189 4.470 -0.000 0.000 0.328 44 S C 1.091 175.665 174.600 -0.044 0.000 1.165 44 S CA 0.825 58.988 58.200 -0.062 0.000 0.941 44 S CB -1.010 62.164 63.200 -0.044 0.000 0.951 44 S HN 0.419 nan 8.310 nan 0.000 0.539 45 R N -0.469 120.020 120.500 -0.018 0.000 2.189 45 R HA 0.152 4.492 4.340 -0.000 0.000 0.218 45 R C 0.816 177.043 176.300 -0.122 0.000 1.074 45 R CA 0.766 56.887 56.100 0.036 0.000 0.991 45 R CB 0.001 30.456 30.300 0.257 0.000 0.883 45 R HN 0.427 nan 8.270 nan 0.000 0.457 46 L N 0.939 121.966 121.223 -0.326 0.000 2.313 46 L HA 0.408 4.748 4.340 -0.000 0.000 0.268 46 L C -2.290 174.455 176.870 -0.209 0.000 1.010 46 L CA -2.735 51.810 54.840 -0.492 0.000 0.814 46 L CB 1.276 42.690 42.059 -1.074 0.000 1.304 46 L HN -0.287 nan 8.230 nan 0.000 0.441 47 P HA -0.048 nan 4.420 nan 0.000 0.262 47 P C -0.932 176.398 177.300 0.050 0.000 1.182 47 P CA -0.031 63.083 63.100 0.023 0.000 0.761 47 P CB 0.305 32.058 31.700 0.088 0.000 0.795 48 K N 4.277 124.676 120.400 -0.003 0.000 2.436 48 K HA 0.055 4.375 4.320 -0.000 0.000 0.282 48 K C 0.055 176.611 176.600 -0.073 0.000 1.044 48 K CA 0.278 56.555 56.287 -0.016 0.000 1.028 48 K CB 0.135 32.615 32.500 -0.034 0.000 0.919 48 K HN 0.268 nan 8.250 nan 0.000 0.474 49 K N 2.091 122.430 120.400 -0.101 0.000 2.263 49 K HA 0.386 4.706 4.320 -0.000 0.000 0.249 49 K C -0.004 176.488 176.600 -0.181 0.000 1.076 49 K CA -0.862 55.238 56.287 -0.311 0.000 0.884 49 K CB 1.292 33.276 32.500 -0.861 0.000 1.394 49 K HN 0.771 nan 8.250 nan 0.000 0.476 50 G N 0.732 109.423 108.800 -0.182 0.000 2.634 50 G HA2 0.066 4.026 3.960 -0.000 0.000 0.255 50 G HA3 0.066 4.026 3.960 -0.000 0.000 0.255 50 G C -0.145 174.741 174.900 -0.023 0.000 1.205 50 G CA -0.382 44.678 45.100 -0.067 0.000 0.884 50 G HN 0.384 nan 8.290 nan 0.000 0.549 51 N N -0.124 118.568 118.700 -0.014 0.000 2.412 51 N HA 0.266 5.006 4.740 -0.000 0.000 0.258 51 N C 1.299 176.809 175.510 0.001 0.000 1.236 51 N CA 1.258 54.301 53.050 -0.012 0.000 0.882 51 N CB 0.974 39.451 38.487 -0.017 0.000 1.066 51 N HN 1.109 nan 8.380 nan 0.000 0.465 52 G N 1.103 109.889 108.800 -0.023 0.000 2.162 52 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.260 52 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.260 52 G C 0.708 175.567 174.900 -0.067 0.000 0.976 52 G CA 0.489 45.557 45.100 -0.054 0.000 0.655 52 G HN 0.663 nan 8.290 nan 0.000 0.533 53 Y N 0.005 120.180 120.300 -0.209 0.000 2.293 53 Y HA 0.301 4.851 4.550 -0.000 0.000 0.291 53 Y C 1.175 176.858 175.900 -0.361 0.000 1.137 53 Y CA 1.416 59.318 58.100 -0.330 0.000 1.202 53 Y CB 0.090 38.233 38.460 -0.528 0.000 0.990 53 Y HN 0.387 nan 8.280 nan 0.000 0.537 54 Y N -0.057 120.228 120.300 -0.026 0.000 2.409 54 Y HA 0.452 5.002 4.550 -0.000 0.000 0.339 54 Y C -0.309 175.394 175.900 -0.329 0.000 1.033 54 Y CA -1.068 57.024 58.100 -0.015 0.000 1.094 54 Y CB 1.143 39.706 38.460 0.172 0.000 1.210 54 Y HN -0.121 nan 8.280 nan 0.000 0.456 55 H N 0.946 120.191 119.070 0.292 0.000 2.851 55 H HA 0.317 4.873 4.556 -0.000 0.000 0.372 55 H C -1.249 174.140 175.328 0.101 0.000 1.158 55 H CA -1.059 55.064 56.048 0.125 0.000 1.159 55 H CB 2.505 32.305 29.762 0.064 0.000 1.757 55 H HN 0.725 nan 8.280 nan 0.000 0.546 56 E N 1.320 121.504 120.200 -0.026 0.000 2.227 56 E HA 0.627 4.976 4.350 -0.000 0.000 0.268 56 E C -1.529 174.846 176.600 -0.375 0.000 0.907 56 E CA -0.680 55.721 56.400 0.002 0.000 0.786 56 E CB 1.787 31.559 29.700 0.121 0.000 1.191 56 E HN 0.255 nan 8.360 nan 0.000 0.411 57 F N 0.358 120.372 119.950 0.107 0.000 2.581 57 F HA 0.369 4.896 4.527 -0.000 0.000 0.311 57 F C -0.328 175.542 175.800 0.117 0.000 1.113 57 F CA -0.993 57.039 58.000 0.054 0.000 0.935 57 F CB 2.677 41.683 39.000 0.011 0.000 1.232 57 F HN 0.342 nan 8.300 nan 0.000 0.445 58 T N 2.700 117.424 114.554 0.283 0.000 2.901 58 T HA 0.425 4.775 4.350 -0.000 0.000 0.301 58 T C -0.221 174.659 174.700 0.299 0.000 1.012 58 T CA -0.387 61.853 62.100 0.233 0.000 1.135 58 T CB 0.936 69.917 68.868 0.188 0.000 0.936 58 T HN 0.271 nan 8.240 nan 0.000 0.539 59 V N 4.056 124.124 119.914 0.257 0.000 2.417 59 V HA 0.239 4.359 4.120 -0.000 0.000 0.291 59 V C 0.327 176.558 176.094 0.229 0.000 1.024 59 V CA -0.925 61.538 62.300 0.272 0.000 0.861 59 V CB 1.815 33.864 31.823 0.377 0.000 0.985 59 V HN 0.742 nan 8.190 nan 0.000 0.436 60 V N 4.554 124.594 119.914 0.210 0.000 2.529 60 V HA 0.085 4.204 4.120 -0.000 0.000 0.292 60 V C 0.765 176.942 176.094 0.139 0.000 1.028 60 V CA 0.361 62.769 62.300 0.179 0.000 1.074 60 V CB 0.962 32.872 31.823 0.146 0.000 0.958 60 V HN 0.986 nan 8.190 nan 0.000 0.481 61 T N 8.452 123.076 114.554 0.117 0.000 2.771 61 T HA 0.380 4.729 4.350 -0.000 0.000 0.291 61 T C -2.296 172.447 174.700 0.071 0.000 0.954 61 T CA -0.900 61.253 62.100 0.090 0.000 1.045 61 T CB 1.259 70.166 68.868 0.065 0.000 0.917 61 T HN 0.501 nan 8.240 nan 0.000 0.484 62 P HA 0.479 nan 4.420 nan 0.000 0.275 62 P C 1.018 178.340 177.300 0.037 0.000 1.228 62 P CA 0.280 63.407 63.100 0.046 0.000 0.786 62 P CB 0.842 32.564 31.700 0.037 0.000 0.927 63 G N 1.512 110.331 108.800 0.033 0.000 4.240 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 63 G C 0.195 175.111 174.900 0.028 0.000 1.712 63 G CA 0.161 45.276 45.100 0.026 0.000 1.374 63 G HN 0.879 nan 8.290 nan 0.000 0.631 64 S N 0.674 116.391 115.700 0.028 0.000 2.632 64 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 64 S C 0.458 175.082 174.600 0.040 0.000 1.260 64 S CA 0.488 58.705 58.200 0.027 0.000 1.010 64 S CB 1.809 65.020 63.200 0.018 0.000 0.965 64 S HN 0.590 nan 8.310 nan 0.000 0.534 65 N N 1.310 120.036 118.700 0.042 0.000 2.322 65 N HA 0.081 4.821 4.740 -0.000 0.000 0.216 65 N C -0.715 174.836 175.510 0.068 0.000 1.144 65 N CA -0.322 52.766 53.050 0.063 0.000 0.830 65 N CB -0.291 38.230 38.487 0.058 0.000 1.034 65 N HN 0.756 nan 8.380 nan 0.000 0.484 66 D N -0.691 119.733 120.400 0.040 0.000 2.455 66 D HA -0.078 4.562 4.640 -0.000 0.000 0.241 66 D C 1.188 177.501 176.300 0.023 0.000 1.138 66 D CA -0.112 53.896 54.000 0.014 0.000 0.877 66 D CB 1.110 41.902 40.800 -0.014 0.000 1.187 66 D HN 0.133 nan 8.370 nan 0.000 0.451 67 R N 1.964 122.442 120.500 -0.036 0.000 2.080 67 R HA -0.016 4.324 4.340 -0.000 0.000 0.236 67 R C 1.154 177.394 176.300 -0.101 0.000 1.137 67 R CA 1.820 57.830 56.100 -0.150 0.000 0.943 67 R CB -0.454 29.610 30.300 -0.392 0.000 0.846 67 R HN 0.841 nan 8.270 nan 0.000 0.431 68 G N -2.535 106.199 108.800 -0.111 0.000 2.396 68 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.254 68 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.254 68 G C 0.289 175.105 174.900 -0.139 0.000 1.248 68 G CA 0.071 45.118 45.100 -0.088 0.000 1.033 68 G HN 0.282 nan 8.290 nan 0.000 0.502 69 T N -2.143 112.340 114.554 -0.119 0.000 3.010 69 T HA 0.369 4.719 4.350 -0.000 0.000 0.257 69 T C 0.921 175.513 174.700 -0.180 0.000 1.020 69 T CA 0.442 62.452 62.100 -0.150 0.000 0.938 69 T CB 0.203 68.978 68.868 -0.155 0.000 1.049 69 T HN 0.622 nan 8.240 nan 0.000 0.522 70 R N 1.727 122.163 120.500 -0.108 0.000 2.340 70 R HA 0.622 4.962 4.340 -0.000 0.000 0.300 70 R C -0.258 176.018 176.300 -0.040 0.000 1.069 70 R CA -0.461 55.569 56.100 -0.117 0.000 0.984 70 R CB 0.575 30.987 30.300 0.186 0.000 1.003 70 R HN 0.133 nan 8.270 nan 0.000 0.459 71 R N 1.540 121.964 120.500 -0.127 0.000 2.707 71 R HA 0.446 4.785 4.340 -0.000 0.000 0.272 71 R C -1.278 175.165 176.300 0.239 0.000 1.011 71 R CA -0.996 55.134 56.100 0.051 0.000 0.893 71 R CB 1.993 32.227 30.300 -0.109 0.000 1.233 71 R HN 0.282 nan 8.270 nan 0.000 0.464 72 V N 1.736 121.863 119.914 0.355 0.000 2.495 72 V HA 0.491 4.611 4.120 -0.000 0.000 0.298 72 V C -0.283 176.048 176.094 0.395 0.000 1.031 72 V CA -0.819 61.720 62.300 0.399 0.000 0.871 72 V CB 2.202 34.230 31.823 0.341 0.000 0.988 72 V HN 0.411 nan 8.190 nan 0.000 0.432 73 V N 3.794 123.920 119.914 0.352 0.000 2.495 73 V HA 0.582 4.702 4.120 -0.000 0.000 0.298 73 V C 0.281 176.621 176.094 0.411 0.000 1.031 73 V CA -0.465 61.993 62.300 0.265 0.000 0.871 73 V CB 2.189 33.902 31.823 -0.184 0.000 0.988 73 V HN 1.027 nan 8.190 nan 0.000 0.432 74 T N 1.577 116.397 114.554 0.443 0.000 2.929 74 T HA 0.792 5.142 4.350 -0.000 0.000 0.284 74 T C 0.202 175.139 174.700 0.395 0.000 1.014 74 T CA -0.396 61.925 62.100 0.369 0.000 1.051 74 T CB 1.855 70.899 68.868 0.294 0.000 1.028 74 T HN 0.893 nan 8.240 nan 0.000 0.485 75 G N -0.225 108.723 108.800 0.247 0.000 2.471 75 G HA2 0.526 4.486 3.960 -0.000 0.000 0.332 75 G HA3 0.526 4.486 3.960 -0.000 0.000 0.332 75 G C 1.004 175.558 174.900 -0.577 0.000 1.176 75 G CA -0.611 44.418 45.100 -0.117 0.000 0.949 75 G HN 1.025 nan 8.290 nan 0.000 0.488 76 G N -1.073 106.731 108.800 -1.659 0.000 2.516 76 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.221 76 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.221 76 G C 0.627 175.071 174.900 -0.760 0.000 1.107 76 G CA 0.807 45.160 45.100 -1.244 0.000 0.747 76 G HN 0.480 nan 8.290 nan 0.000 0.567 77 Y N -0.540 119.598 120.300 -0.269 0.000 2.696 77 Y HA 0.412 4.962 4.550 -0.000 0.000 0.260 77 Y C 1.697 177.570 175.900 -0.044 0.000 1.165 77 Y CA -0.533 57.526 58.100 -0.069 0.000 1.189 77 Y CB 0.615 39.093 38.460 0.031 0.000 1.180 77 Y HN 0.200 nan 8.280 nan 0.000 0.538 78 G N 0.155 108.976 108.800 0.035 0.000 2.143 78 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 78 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 78 G C -0.061 174.855 174.900 0.028 0.000 0.981 78 G CA -0.139 44.978 45.100 0.029 0.000 0.665 78 G HN 0.357 nan 8.290 nan 0.000 0.528 79 E N 0.530 120.762 120.200 0.053 0.000 2.437 79 E HA 0.470 4.820 4.350 -0.000 0.000 0.263 79 E C 0.613 177.182 176.600 -0.052 0.000 1.030 79 E CA 0.680 57.065 56.400 -0.025 0.000 0.934 79 E CB 0.381 30.114 29.700 0.055 0.000 0.943 79 E HN 0.624 nan 8.360 nan 0.000 0.444 80 Q N 1.446 121.114 119.800 -0.219 0.000 2.331 80 Q HA 0.485 4.825 4.340 -0.000 0.000 0.272 80 Q C -1.347 174.525 176.000 -0.213 0.000 1.062 80 Q CA -0.725 55.029 55.803 -0.082 0.000 0.806 80 Q CB 1.768 30.501 28.738 -0.008 0.000 1.312 80 Q HN 0.491 nan 8.270 nan 0.000 0.431 81 Y N 0.544 120.960 120.300 0.193 0.000 2.442 81 Y HA 0.401 4.951 4.550 -0.000 0.000 0.344 81 Y C -0.962 175.160 175.900 0.369 0.000 0.976 81 Y CA -0.782 57.464 58.100 0.244 0.000 1.040 81 Y CB 1.788 40.329 38.460 0.135 0.000 1.228 81 Y HN 0.623 nan 8.280 nan 0.000 0.451 82 W N 3.249 124.734 121.300 0.308 0.000 2.469 82 W HA 0.605 5.265 4.660 -0.000 0.000 0.320 82 W C -1.097 175.524 176.519 0.171 0.000 1.086 82 W CA -0.736 56.724 57.345 0.192 0.000 1.211 82 W CB 1.906 31.432 29.460 0.109 0.000 1.298 82 W HN 0.457 nan 8.180 nan 0.000 0.525 83 S N 7.552 122.884 115.700 -0.614 0.000 2.745 83 S HA 0.296 4.766 4.470 -0.000 0.000 0.283 83 S C -1.486 172.286 174.600 -1.380 0.000 1.170 83 S CA -1.450 56.182 58.200 -0.946 0.000 1.119 83 S CB 1.507 64.248 63.200 -0.766 0.000 1.035 83 S HN 0.460 nan 8.310 nan 0.000 0.483 84 P HA 0.121 nan 4.420 nan 0.000 0.241 84 P C -0.192 176.796 177.300 -0.519 0.000 1.191 84 P CA 0.604 63.072 63.100 -1.054 0.000 0.771 84 P CB -0.155 31.227 31.700 -0.530 0.000 0.929 85 D N -2.305 117.796 120.400 -0.499 0.000 2.945 85 D HA 0.024 4.664 4.640 -0.000 0.000 0.366 85 D C 0.149 176.275 176.300 -0.290 0.000 1.352 85 D CA -0.977 52.835 54.000 -0.314 0.000 0.810 85 D CB -1.696 38.955 40.800 -0.249 0.000 1.170 85 D HN 0.140 nan 8.370 nan 0.000 0.461 86 H N 1.290 120.037 119.070 -0.539 0.000 2.604 86 H HA -0.305 4.251 4.556 -0.000 0.000 0.321 86 H C -0.492 174.447 175.328 -0.649 0.000 1.132 86 H CA 1.119 56.745 56.048 -0.704 0.000 1.129 86 H CB -1.057 28.459 29.762 -0.409 0.000 1.526 86 H HN 0.429 nan 8.280 nan 0.000 0.415 87 Y N -4.207 115.800 120.300 -0.489 0.000 4.907 87 Y HA -0.372 4.178 4.550 -0.000 0.000 0.246 87 Y C 1.757 177.385 175.900 -0.453 0.000 0.968 87 Y CA 1.159 58.896 58.100 -0.605 0.000 1.961 87 Y CB -2.166 36.195 38.460 -0.166 0.000 1.487 87 Y HN 0.470 nan 8.280 nan 0.000 0.575 88 A N -0.049 122.612 122.820 -0.265 0.000 1.902 88 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 88 A C 1.497 178.953 177.584 -0.214 0.000 1.181 88 A CA 2.157 54.093 52.037 -0.168 0.000 0.623 88 A CB -0.347 18.572 19.000 -0.136 0.000 0.818 88 A HN 0.823 nan 8.150 nan 0.000 0.443 89 T N -4.768 109.555 114.554 -0.384 0.000 2.883 89 T HA 0.679 5.029 4.350 -0.000 0.000 0.296 89 T C -0.930 173.408 174.700 -0.603 0.000 1.117 89 T CA -0.742 61.168 62.100 -0.317 0.000 1.006 89 T CB 1.482 70.253 68.868 -0.162 0.000 1.191 89 T HN 0.110 nan 8.240 nan 0.000 0.508 90 F N 0.357 120.271 119.950 -0.060 0.000 2.556 90 F HA 0.543 5.070 4.527 -0.000 0.000 0.314 90 F C 0.055 175.902 175.800 0.079 0.000 1.106 90 F CA -0.865 57.123 58.000 -0.021 0.000 0.911 90 F CB 2.659 41.629 39.000 -0.050 0.000 1.190 90 F HN 0.538 nan 8.300 nan 0.000 0.448 91 Q N 1.635 121.636 119.800 0.336 0.000 2.333 91 Q HA 0.310 4.650 4.340 -0.000 0.000 0.267 91 Q C -0.957 175.271 176.000 0.382 0.000 1.012 91 Q CA -0.941 55.056 55.803 0.324 0.000 0.824 91 Q CB 2.784 31.711 28.738 0.315 0.000 1.290 91 Q HN 0.559 nan 8.270 nan 0.000 0.449 92 E N 2.847 123.222 120.200 0.291 0.000 2.257 92 E HA 0.144 4.494 4.350 -0.000 0.000 0.278 92 E C -0.828 175.806 176.600 0.057 0.000 1.049 92 E CA -0.293 56.179 56.400 0.121 0.000 0.876 92 E CB 0.609 30.348 29.700 0.065 0.000 1.035 92 E HN 0.483 nan 8.360 nan 0.000 0.419 93 I N 4.293 124.863 120.570 0.001 0.000 2.452 93 I HA -0.010 4.159 4.170 -0.000 0.000 0.287 93 I C 0.254 176.355 176.117 -0.027 0.000 1.079 93 I CA -0.004 61.303 61.300 0.012 0.000 1.387 93 I CB 0.522 38.532 38.000 0.018 0.000 1.404 93 I HN 0.475 nan 8.210 nan 0.000 0.522 94 D N 9.995 130.389 120.400 -0.010 0.000 2.347 94 D HA 0.183 4.823 4.640 -0.000 0.000 0.235 94 D C -1.614 174.673 176.300 -0.021 0.000 1.149 94 D CA -2.338 51.654 54.000 -0.014 0.000 0.850 94 D CB 1.516 42.315 40.800 -0.001 0.000 1.061 94 D HN 0.249 nan 8.370 nan 0.000 0.487 95 P HA 0.040 nan 4.420 nan 0.000 0.241 95 P C 0.708 177.996 177.300 -0.021 0.000 1.191 95 P CA 0.240 63.324 63.100 -0.025 0.000 0.771 95 P CB 0.440 32.125 31.700 -0.025 0.000 0.929 96 R N -0.508 119.982 120.500 -0.016 0.000 2.275 96 R HA 0.106 4.446 4.340 -0.000 0.000 0.199 96 R C 1.190 177.482 176.300 -0.013 0.000 0.989 96 R CA 0.436 56.528 56.100 -0.013 0.000 1.016 96 R CB -0.390 29.904 30.300 -0.009 0.000 0.918 96 R HN 0.361 nan 8.270 nan 0.000 0.473 97 c N 0.000 118.591 118.600 -0.015 0.000 2.653 97 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 97 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 97 c CB 0.000 42.504 42.510 -0.010 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568